REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3csk_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHFFADHDAP LSMLSVKTEY FPQLTDKEQK YAHFMSKASH AGSRVVMRQV DATA SEQUENCE SHESEPIFDL ILAIHSKLNG KYPEDDITQK QQTGLYLEYV SQFLSNLGNF DATA SEQUENCE KSFGDTKFIP RCEVKFFKQL LELAKINPSS SPLTLSPVDV NHEFTSHHLF DATA SEQUENCE STINELIDIG IYHVEEKAAL LGFPSQGYTS AYYLGLPVTP EDMALLKEQL DATA SEQUENCE FAELAILPEN TRINKVGENS FQIWVASENV KNQITETYPS GQITLSNAVT DATA SEQUENCE KVEFIFGDHS REMRLVASYL KEAQKFAAND TQKAMLQEYI NHFVTGSSQA DATA SEQUENCE HKEAQKLWVK DISPVIETNI GFIETYREPS GIIGEFESLV AIQNKERTAK DATA SEQUENCE FSSLVNNAEE FISLLPWSKD YEKPIFNPPD FTSLEVLTFT GSGIPAGINI DATA SEQUENCE PNYDDVRLKI GFKNVSLGNI LSAAAKSSSK HPPSFISQED RPIFEKYQSD DATA SEQUENCE SFEVQVDIHE LLGHGSGKLL TEFTDGFNFD KENPPLGLDG KPVSTYYKVG DATA SEQUENCE ETWGSKFGQL AGPFEECRAE VIAMFLLTNK KILDIFGFHD VESQDKVIYA DATA SEQUENCE GYLQMARAGL LALEYWNPKT GKWGQPHMQA RFSIMKTFMK HSTDKNFLKL DATA SEQUENCE EMNSTNDDFA IKLDKSLIKT AGHECVKDYL KHLHVYKCSG DVEQGSKYFI DATA SEQUENCE DRSTVTPDLA SLRDIVLSKR LPRRQFIQSN SYIDDNNKVT LKEYDETPQG DATA SEQUENCE MLQSFLDREL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.454 174.600 -0.243 0.000 1.055 2 S CA 0.000 58.088 58.200 -0.186 0.000 1.107 2 S CB 0.000 63.017 63.200 -0.306 0.000 0.593 3 H N -0.721 118.235 119.070 -0.190 0.000 2.508 3 H HA 0.766 5.298 4.556 -0.040 0.000 0.344 3 H C -0.579 174.548 175.328 -0.335 0.000 1.192 3 H CA -0.902 55.076 56.048 -0.117 0.000 1.290 3 H CB 0.359 30.221 29.762 0.167 0.000 1.571 3 H HN 0.470 nan 8.280 nan 0.000 0.555 4 F N 0.042 119.999 119.950 0.010 0.000 2.708 4 F HA 0.304 4.806 4.527 -0.042 0.000 0.300 4 F C -0.686 175.088 175.800 -0.042 0.000 1.118 4 F CA -0.506 57.435 58.000 -0.098 0.000 1.307 4 F CB 0.070 38.946 39.000 -0.208 0.000 0.986 4 F HN 0.294 nan 8.300 nan 0.000 0.522 5 F N 0.749 121.000 119.950 0.502 0.000 2.377 5 F HA 0.590 5.093 4.527 -0.040 0.000 0.328 5 F C 0.921 176.951 175.800 0.383 0.000 1.094 5 F CA -1.297 56.940 58.000 0.394 0.000 1.093 5 F CB 0.485 39.627 39.000 0.236 0.000 1.214 5 F HN -0.074 nan 8.300 nan 0.000 0.518 6 A N 1.645 124.810 122.820 0.576 0.000 2.448 6 A HA 0.166 4.462 4.320 -0.040 0.000 0.239 6 A C -0.189 177.533 177.584 0.230 0.000 1.080 6 A CA -0.650 51.588 52.037 0.334 0.000 0.779 6 A CB -0.066 19.200 19.000 0.444 0.000 1.026 6 A HN 0.671 nan 8.150 nan 0.000 0.499 7 D N 0.169 120.609 120.400 0.066 0.000 2.399 7 D HA 0.316 4.932 4.640 -0.040 0.000 0.241 7 D C -0.167 176.197 176.300 0.107 0.000 1.133 7 D CA 0.899 54.945 54.000 0.077 0.000 0.890 7 D CB 0.447 41.233 40.800 -0.023 0.000 1.201 7 D HN 0.626 nan 8.370 nan 0.000 0.432 8 H N 0.861 119.926 119.070 -0.008 0.000 2.466 8 H HA 0.181 4.713 4.556 -0.040 0.000 0.338 8 H C -0.558 174.748 175.328 -0.037 0.000 1.091 8 H CA -0.459 55.573 56.048 -0.028 0.000 1.207 8 H CB 0.654 30.386 29.762 -0.051 0.000 1.466 8 H HN 0.188 nan 8.280 nan 0.000 0.493 9 D N 2.131 122.196 120.400 -0.558 0.000 2.800 9 D HA -0.167 4.449 4.640 -0.040 0.000 0.232 9 D C -0.431 175.751 176.300 -0.198 0.000 1.137 9 D CA 0.968 54.728 54.000 -0.400 0.000 0.718 9 D CB -1.420 39.142 40.800 -0.397 0.000 1.084 9 D HN 0.740 nan 8.370 nan 0.000 0.432 10 A N 0.358 123.085 122.820 -0.155 0.000 2.477 10 A HA 0.451 4.747 4.320 -0.040 0.000 0.246 10 A C -1.960 175.542 177.584 -0.137 0.000 1.078 10 A CA -0.719 51.240 52.037 -0.130 0.000 0.770 10 A CB 0.354 19.280 19.000 -0.124 0.000 1.011 10 A HN -0.070 nan 8.150 nan 0.000 0.494 11 P HA 0.343 nan 4.420 nan 0.000 0.271 11 P C -1.044 176.146 177.300 -0.184 0.000 1.220 11 P CA -0.021 62.990 63.100 -0.149 0.000 0.768 11 P CB 0.502 32.110 31.700 -0.153 0.000 0.848 12 L N 2.946 124.082 121.223 -0.146 0.000 2.325 12 L HA 0.376 4.693 4.340 -0.040 0.000 0.281 12 L C 0.110 176.911 176.870 -0.115 0.000 1.004 12 L CA 0.322 55.078 54.840 -0.141 0.000 0.823 12 L CB 1.556 43.571 42.059 -0.073 0.000 1.236 12 L HN 0.222 nan 8.230 nan 0.000 0.415 13 S N 3.695 119.305 115.700 -0.150 0.000 2.456 13 S HA 0.527 4.973 4.470 -0.040 0.000 0.316 13 S C -0.307 174.370 174.600 0.128 0.000 1.089 13 S CA -0.519 57.673 58.200 -0.013 0.000 1.101 13 S CB 1.197 64.398 63.200 0.002 0.000 0.995 13 S HN 0.534 nan 8.310 nan 0.000 0.468 14 M N 4.864 124.532 119.600 0.114 0.000 2.156 14 M HA 0.303 4.759 4.480 -0.040 0.000 0.345 14 M C -0.699 175.692 176.300 0.150 0.000 1.398 14 M CA -0.164 55.218 55.300 0.136 0.000 1.148 14 M CB -0.353 32.306 32.600 0.099 0.000 1.663 14 M HN 0.586 nan 8.290 nan 0.000 0.464 15 L N 4.563 125.891 121.223 0.176 0.000 2.450 15 L HA 0.078 4.394 4.340 -0.040 0.000 0.256 15 L C 0.463 177.394 176.870 0.102 0.000 1.374 15 L CA -0.175 54.745 54.840 0.134 0.000 1.210 15 L CB -1.055 41.059 42.059 0.092 0.000 1.394 15 L HN 0.790 nan 8.230 nan 0.000 0.438 16 S N 1.195 116.952 115.700 0.094 0.000 2.505 16 S HA 0.281 4.728 4.470 -0.040 0.000 0.276 16 S C 0.714 175.373 174.600 0.099 0.000 1.274 16 S CA -0.649 57.587 58.200 0.060 0.000 1.053 16 S CB 1.002 64.216 63.200 0.024 0.000 0.919 16 S HN 0.395 nan 8.310 nan 0.000 0.490 17 V N 3.219 123.187 119.914 0.090 0.000 3.372 17 V HA 0.430 4.526 4.120 -0.040 0.000 0.304 17 V C 1.391 177.548 176.094 0.105 0.000 1.530 17 V CA 0.081 62.497 62.300 0.193 0.000 1.080 17 V CB -0.454 31.561 31.823 0.319 0.000 0.929 17 V HN 0.796 nan 8.190 nan 0.000 0.455 18 K N 1.255 121.657 120.400 0.004 0.000 2.155 18 K HA -0.063 4.233 4.320 -0.040 0.000 0.203 18 K C 1.796 178.398 176.600 0.002 0.000 1.052 18 K CA 1.965 58.244 56.287 -0.013 0.000 0.948 18 K CB -0.025 32.429 32.500 -0.076 0.000 0.728 18 K HN 0.535 nan 8.250 nan 0.000 0.448 19 T N 1.189 115.710 114.554 -0.055 0.000 2.894 19 T HA -0.071 4.256 4.350 -0.040 0.000 0.258 19 T C 1.499 176.136 174.700 -0.104 0.000 1.043 19 T CA 1.266 63.321 62.100 -0.075 0.000 1.141 19 T CB 0.094 68.906 68.868 -0.094 0.000 0.873 19 T HN 0.464 nan 8.240 nan 0.000 0.449 20 E N -0.187 119.881 120.200 -0.220 0.000 2.288 20 E HA 0.042 4.368 4.350 -0.040 0.000 0.200 20 E C 1.530 178.032 176.600 -0.164 0.000 0.880 20 E CA 0.615 56.840 56.400 -0.291 0.000 0.971 20 E CB -0.512 28.857 29.700 -0.552 0.000 0.954 20 E HN 0.450 nan 8.360 nan 0.000 0.489 21 Y N 0.347 120.695 120.300 0.080 0.000 2.205 21 Y HA 0.168 4.693 4.550 -0.041 0.000 0.292 21 Y C 2.378 178.342 175.900 0.106 0.000 1.119 21 Y CA 0.261 58.412 58.100 0.085 0.000 1.117 21 Y CB -1.086 37.430 38.460 0.094 0.000 1.037 21 Y HN -0.015 nan 8.280 nan 0.000 0.510 22 F N 1.553 121.589 119.950 0.143 0.000 2.120 22 F HA -0.115 4.389 4.527 -0.038 0.000 0.300 22 F C -0.856 174.964 175.800 0.032 0.000 1.095 22 F CA 1.237 59.279 58.000 0.070 0.000 1.249 22 F CB -1.452 37.569 39.000 0.033 0.000 0.995 22 F HN 0.013 nan 8.300 nan 0.000 0.480 23 P HA -0.185 nan 4.420 nan 0.000 0.221 23 P C 1.045 178.318 177.300 -0.044 0.000 1.145 23 P CA 1.591 64.699 63.100 0.014 0.000 0.795 23 P CB -0.190 31.530 31.700 0.034 0.000 0.775 24 Q N -1.407 118.379 119.800 -0.023 0.000 2.311 24 Q HA -0.013 4.304 4.340 -0.040 0.000 0.203 24 Q C 0.211 176.165 176.000 -0.077 0.000 0.954 24 Q CA 0.268 56.057 55.803 -0.022 0.000 0.885 24 Q CB -0.275 28.483 28.738 0.034 0.000 0.963 24 Q HN 0.237 nan 8.270 nan 0.000 0.471 25 L N 1.645 122.766 121.223 -0.170 0.000 2.439 25 L HA 0.039 4.356 4.340 -0.040 0.000 0.269 25 L C 0.974 177.730 176.870 -0.191 0.000 1.179 25 L CA 0.374 55.083 54.840 -0.218 0.000 0.828 25 L CB 0.465 42.276 42.059 -0.414 0.000 1.106 25 L HN 0.103 nan 8.230 nan 0.000 0.467 26 T N -1.983 112.495 114.554 -0.126 0.000 2.748 26 T HA 0.041 4.367 4.350 -0.040 0.000 0.304 26 T C 0.932 175.566 174.700 -0.109 0.000 1.041 26 T CA -0.127 61.920 62.100 -0.088 0.000 1.033 26 T CB 0.485 69.327 68.868 -0.043 0.000 0.995 26 T HN 0.674 nan 8.240 nan 0.000 0.536 27 D N 0.070 120.430 120.400 -0.067 0.000 2.104 27 D HA -0.170 4.447 4.640 -0.040 0.000 0.194 27 D C 2.041 178.307 176.300 -0.056 0.000 0.994 27 D CA 1.665 55.625 54.000 -0.066 0.000 0.830 27 D CB -0.243 40.543 40.800 -0.022 0.000 0.959 27 D HN 0.724 nan 8.370 nan 0.000 0.452 28 K N 0.024 120.436 120.400 0.019 0.000 2.032 28 K HA -0.200 4.096 4.320 -0.040 0.000 0.209 28 K C 2.109 178.755 176.600 0.076 0.000 1.048 28 K CA 1.581 57.933 56.287 0.109 0.000 0.927 28 K CB -0.070 32.526 32.500 0.161 0.000 0.712 28 K HN 0.224 nan 8.250 nan 0.000 0.441 29 E N 0.177 120.386 120.200 0.014 0.000 2.110 29 E HA -0.210 4.116 4.350 -0.040 0.000 0.193 29 E C 2.225 178.828 176.600 0.004 0.000 0.988 29 E CA 1.238 57.649 56.400 0.018 0.000 0.804 29 E CB 0.056 29.724 29.700 -0.053 0.000 0.745 29 E HN 0.411 nan 8.360 nan 0.000 0.458 30 Q N 0.408 120.125 119.800 -0.138 0.000 2.079 30 Q HA -0.122 4.194 4.340 -0.040 0.000 0.200 30 Q C 2.079 178.092 176.000 0.022 0.000 0.974 30 Q CA 0.811 56.525 55.803 -0.149 0.000 0.840 30 Q CB 0.083 28.664 28.738 -0.263 0.000 0.898 30 Q HN 0.047 nan 8.270 nan 0.000 0.430 31 K N 0.240 120.560 120.400 -0.133 0.000 2.026 31 K HA -0.173 4.123 4.320 -0.040 0.000 0.208 31 K C 1.944 178.538 176.600 -0.010 0.000 1.048 31 K CA 1.169 57.268 56.287 -0.313 0.000 0.929 31 K CB -0.552 31.316 32.500 -1.054 0.000 0.713 31 K HN 0.274 nan 8.250 nan 0.000 0.439 32 Y N 1.643 121.960 120.300 0.027 0.000 2.128 32 Y HA -0.256 4.273 4.550 -0.034 0.000 0.284 32 Y C 2.246 178.248 175.900 0.170 0.000 1.154 32 Y CA 1.872 60.105 58.100 0.222 0.000 1.149 32 Y CB -0.437 38.152 38.460 0.215 0.000 0.976 32 Y HN 0.091 nan 8.280 nan 0.000 0.505 33 A N -0.616 122.339 122.820 0.226 0.000 1.940 33 A HA -0.288 4.008 4.320 -0.040 0.000 0.219 33 A C 2.045 179.655 177.584 0.043 0.000 1.176 33 A CA 2.100 54.226 52.037 0.147 0.000 0.631 33 A CB -1.343 17.843 19.000 0.310 0.000 0.814 33 A HN 0.777 nan 8.150 nan 0.000 0.446 34 H N -1.299 117.729 119.070 -0.070 0.000 2.270 34 H HA -0.127 4.408 4.556 -0.036 0.000 0.299 34 H C 1.557 176.697 175.328 -0.313 0.000 1.077 34 H CA 2.290 58.185 56.048 -0.254 0.000 1.294 34 H CB -0.497 28.991 29.762 -0.455 0.000 1.371 34 H HN 0.402 nan 8.280 nan 0.000 0.491 35 F N -0.324 119.449 119.950 -0.295 0.000 2.259 35 F HA -0.118 4.382 4.527 -0.045 0.000 0.298 35 F C 2.394 178.010 175.800 -0.305 0.000 1.088 35 F CA 0.693 58.495 58.000 -0.331 0.000 1.358 35 F CB -0.312 38.680 39.000 -0.013 0.000 1.040 35 F HN 0.240 nan 8.300 nan 0.000 0.505 36 M N -0.789 118.712 119.600 -0.166 0.000 2.229 36 M HA -0.137 4.319 4.480 -0.040 0.000 0.264 36 M C 2.283 178.420 176.300 -0.272 0.000 1.063 36 M CA 1.156 56.309 55.300 -0.244 0.000 1.114 36 M CB -1.460 30.924 32.600 -0.361 0.000 1.387 36 M HN 0.005 nan 8.290 nan 0.000 0.420 37 S N 0.362 115.886 115.700 -0.293 0.000 2.368 37 S HA -0.073 4.373 4.470 -0.040 0.000 0.224 37 S C 1.913 176.269 174.600 -0.407 0.000 1.029 37 S CA 0.895 58.886 58.200 -0.347 0.000 0.988 37 S CB -0.008 63.055 63.200 -0.228 0.000 0.838 37 S HN 0.347 nan 8.310 nan 0.000 0.462 38 K N 2.045 122.155 120.400 -0.483 0.000 2.057 38 K HA 0.064 4.360 4.320 -0.040 0.000 0.207 38 K C 2.307 178.580 176.600 -0.545 0.000 1.049 38 K CA 1.276 57.146 56.287 -0.695 0.000 0.931 38 K CB -0.893 30.794 32.500 -1.354 0.000 0.714 38 K HN 0.366 nan 8.250 nan 0.000 0.440 39 A N 1.418 124.053 122.820 -0.308 0.000 1.902 39 A HA -0.156 4.141 4.320 -0.040 0.000 0.217 39 A C 2.466 179.963 177.584 -0.145 0.000 1.181 39 A CA 2.096 54.097 52.037 -0.060 0.000 0.623 39 A CB -0.599 18.382 19.000 -0.030 0.000 0.818 39 A HN 0.266 nan 8.150 nan 0.000 0.443 40 S N -0.663 114.883 115.700 -0.257 0.000 2.348 40 S HA -0.163 4.284 4.470 -0.040 0.000 0.221 40 S C 1.898 176.371 174.600 -0.211 0.000 1.033 40 S CA 1.332 59.362 58.200 -0.284 0.000 1.010 40 S CB -0.615 62.303 63.200 -0.471 0.000 0.891 40 S HN 0.719 nan 8.310 nan 0.000 0.442 41 H N 1.344 120.322 119.070 -0.152 0.000 2.456 41 H HA 0.132 4.655 4.556 -0.056 0.000 0.296 41 H C 2.289 177.551 175.328 -0.110 0.000 1.079 41 H CA 0.996 56.961 56.048 -0.138 0.000 1.322 41 H CB -0.646 29.009 29.762 -0.179 0.000 1.388 41 H HN 0.426 nan 8.280 nan 0.000 0.538 42 A N 0.625 123.444 122.820 -0.002 0.000 2.125 42 A HA -0.039 4.257 4.320 -0.040 0.000 0.219 42 A C 2.537 180.011 177.584 -0.184 0.000 1.156 42 A CA 1.302 53.330 52.037 -0.015 0.000 0.671 42 A CB -0.587 18.458 19.000 0.075 0.000 0.794 42 A HN 0.431 nan 8.150 nan 0.000 0.459 43 G N -1.555 107.055 108.800 -0.316 0.000 3.189 43 G HA2 0.232 4.168 3.960 -0.040 0.000 0.225 43 G HA3 0.232 4.168 3.960 -0.040 0.000 0.225 43 G C 1.254 175.862 174.900 -0.485 0.000 1.159 43 G CA 0.739 45.375 45.100 -0.774 0.000 0.763 43 G HN 0.394 nan 8.290 nan 0.000 0.549 44 S N 0.852 116.441 115.700 -0.185 0.000 2.359 44 S HA -0.153 4.294 4.470 -0.040 0.000 0.223 44 S C 2.418 176.899 174.600 -0.198 0.000 1.039 44 S CA 0.969 59.107 58.200 -0.103 0.000 1.042 44 S CB -0.174 63.039 63.200 0.022 0.000 0.915 44 S HN 0.439 nan 8.310 nan 0.000 0.439 45 R N 0.446 120.843 120.500 -0.172 0.000 2.120 45 R HA -0.044 4.272 4.340 -0.040 0.000 0.234 45 R C 2.188 178.392 176.300 -0.160 0.000 1.123 45 R CA 1.061 57.090 56.100 -0.117 0.000 0.975 45 R CB -0.582 29.734 30.300 0.028 0.000 0.866 45 R HN 0.270 nan 8.270 nan 0.000 0.446 46 V N 0.397 120.114 119.914 -0.328 0.000 2.295 46 V HA -0.239 3.857 4.120 -0.040 0.000 0.246 46 V C 2.347 178.259 176.094 -0.302 0.000 1.049 46 V CA 1.748 63.746 62.300 -0.503 0.000 1.024 46 V CB -0.431 30.876 31.823 -0.860 0.000 0.648 46 V HN 0.114 nan 8.190 nan 0.000 0.447 47 V N -0.353 119.427 119.914 -0.224 0.000 2.287 47 V HA -0.372 3.725 4.120 -0.040 0.000 0.248 47 V C 2.407 178.410 176.094 -0.151 0.000 1.053 47 V CA 2.566 64.797 62.300 -0.115 0.000 1.027 47 V CB -0.711 31.078 31.823 -0.056 0.000 0.646 47 V HN 0.461 nan 8.190 nan 0.000 0.447 48 M N -0.470 119.027 119.600 -0.173 0.000 2.080 48 M HA -0.228 4.229 4.480 -0.040 0.000 0.260 48 M C 2.380 178.619 176.300 -0.101 0.000 1.068 48 M CA 1.967 57.172 55.300 -0.159 0.000 1.109 48 M CB -0.581 31.935 32.600 -0.140 0.000 1.342 48 M HN 0.180 nan 8.290 nan 0.000 0.405 49 R N -0.001 120.469 120.500 -0.050 0.000 2.241 49 R HA -0.120 4.196 4.340 -0.040 0.000 0.224 49 R C 1.776 177.992 176.300 -0.139 0.000 1.101 49 R CA 0.901 57.008 56.100 0.012 0.000 0.995 49 R CB -0.201 30.218 30.300 0.199 0.000 0.870 49 R HN 0.573 nan 8.270 nan 0.000 0.463 50 Q N -0.638 119.015 119.800 -0.245 0.000 2.356 50 Q HA 0.068 4.384 4.340 -0.040 0.000 0.205 50 Q C 1.534 177.225 176.000 -0.514 0.000 0.901 50 Q CA 0.149 55.632 55.803 -0.532 0.000 0.938 50 Q CB 0.903 29.351 28.738 -0.483 0.000 1.081 50 Q HN 0.136 nan 8.270 nan 0.000 0.517 51 V N -0.020 119.707 119.914 -0.311 0.000 2.374 51 V HA 0.013 4.109 4.120 -0.040 0.000 0.241 51 V C 0.793 176.664 176.094 -0.372 0.000 1.034 51 V CA 1.254 63.405 62.300 -0.248 0.000 1.037 51 V CB 0.655 32.398 31.823 -0.133 0.000 0.682 51 V HN 0.311 nan 8.190 nan 0.000 0.463 52 S N -2.689 112.826 115.700 -0.307 0.000 2.552 52 S HA 0.362 4.808 4.470 -0.040 0.000 0.272 52 S C 0.310 174.804 174.600 -0.177 0.000 1.150 52 S CA -0.633 57.360 58.200 -0.345 0.000 0.849 52 S CB 0.978 64.049 63.200 -0.215 0.000 1.113 52 S HN 0.282 nan 8.310 nan 0.000 0.458 53 H N 1.859 120.943 119.070 0.024 0.000 2.421 53 H HA -0.044 4.488 4.556 -0.040 0.000 0.298 53 H C 1.963 177.406 175.328 0.192 0.000 1.087 53 H CA 1.949 58.067 56.048 0.116 0.000 1.330 53 H CB 0.076 29.909 29.762 0.117 0.000 1.388 53 H HN 0.885 nan 8.280 nan 0.000 0.526 54 E N 0.687 121.058 120.200 0.284 0.000 2.435 54 E HA -0.018 4.308 4.350 -0.040 0.000 0.195 54 E C 1.838 178.432 176.600 -0.009 0.000 1.029 54 E CA 0.210 56.597 56.400 -0.021 0.000 0.865 54 E CB -0.092 29.548 29.700 -0.099 0.000 0.833 54 E HN 0.107 nan 8.360 nan 0.000 0.510 55 S N 1.627 117.395 115.700 0.112 0.000 2.351 55 S HA -0.215 4.232 4.470 -0.040 0.000 0.220 55 S C 1.847 176.625 174.600 0.296 0.000 1.035 55 S CA 1.665 60.011 58.200 0.244 0.000 1.031 55 S CB -0.248 63.015 63.200 0.105 0.000 0.928 55 S HN 0.461 nan 8.310 nan 0.000 0.433 56 E N 0.834 121.133 120.200 0.164 0.000 2.051 56 E HA -0.112 4.214 4.350 -0.040 0.000 0.192 56 E C -0.880 175.816 176.600 0.160 0.000 0.991 56 E CA 1.101 57.637 56.400 0.226 0.000 0.799 56 E CB -0.702 29.133 29.700 0.226 0.000 0.748 56 E HN 0.326 nan 8.360 nan 0.000 0.449 57 P HA -0.179 nan 4.420 nan 0.000 0.215 57 P C 1.313 178.575 177.300 -0.062 0.000 1.157 57 P CA 1.361 64.319 63.100 -0.236 0.000 0.874 57 P CB -0.089 31.334 31.700 -0.461 0.000 0.790 58 I N -2.383 118.142 120.570 -0.076 0.000 2.226 58 I HA -0.260 3.886 4.170 -0.040 0.000 0.245 58 I C 2.259 178.312 176.117 -0.106 0.000 1.100 58 I CA 1.264 62.490 61.300 -0.122 0.000 1.374 58 I CB -0.596 37.265 38.000 -0.231 0.000 1.057 58 I HN -0.118 nan 8.210 nan 0.000 0.413 59 F N 2.248 122.132 119.950 -0.109 0.000 2.069 59 F HA -0.280 4.251 4.527 0.006 0.000 0.298 59 F C 2.213 178.040 175.800 0.046 0.000 1.113 59 F CA 1.835 59.840 58.000 0.008 0.000 1.214 59 F CB -0.531 38.612 39.000 0.237 0.000 0.978 59 F HN 0.108 nan 8.300 nan 0.000 0.474 60 D N 0.295 120.721 120.400 0.042 0.000 2.123 60 D HA -0.184 4.432 4.640 -0.040 0.000 0.196 60 D C 2.321 178.601 176.300 -0.032 0.000 0.992 60 D CA 1.392 55.376 54.000 -0.026 0.000 0.833 60 D CB -0.705 40.198 40.800 0.171 0.000 0.954 60 D HN 0.315 nan 8.370 nan 0.000 0.455 61 L N 1.054 122.287 121.223 0.017 0.000 2.046 61 L HA -0.102 4.214 4.340 -0.040 0.000 0.208 61 L C 2.187 179.100 176.870 0.072 0.000 1.077 61 L CA 1.275 56.148 54.840 0.056 0.000 0.747 61 L CB -0.608 41.505 42.059 0.089 0.000 0.896 61 L HN -0.009 nan 8.230 nan 0.000 0.432 62 I N -1.054 119.540 120.570 0.039 0.000 2.163 62 I HA -0.359 3.788 4.170 -0.040 0.000 0.243 62 I C 2.394 178.538 176.117 0.046 0.000 1.085 62 I CA 1.486 62.835 61.300 0.082 0.000 1.347 62 I CB -0.363 37.626 38.000 -0.018 0.000 1.044 62 I HN 0.275 nan 8.210 nan 0.000 0.408 63 L N 0.376 121.528 121.223 -0.118 0.000 2.017 63 L HA -0.204 4.112 4.340 -0.040 0.000 0.208 63 L C 2.901 179.773 176.870 0.004 0.000 1.073 63 L CA 1.379 56.151 54.840 -0.112 0.000 0.745 63 L CB -0.859 41.033 42.059 -0.278 0.000 0.894 63 L HN 0.245 nan 8.230 nan 0.000 0.432 64 A N 0.538 123.357 122.820 -0.001 0.000 1.883 64 A HA -0.209 4.088 4.320 -0.040 0.000 0.217 64 A C 2.234 179.834 177.584 0.027 0.000 1.186 64 A CA 1.716 53.763 52.037 0.018 0.000 0.624 64 A CB -0.745 18.269 19.000 0.023 0.000 0.822 64 A HN 0.334 nan 8.150 nan 0.000 0.444 65 I N -1.489 119.112 120.570 0.052 0.000 2.127 65 I HA -0.327 3.819 4.170 -0.040 0.000 0.241 65 I C 2.549 178.664 176.117 -0.003 0.000 1.075 65 I CA 2.123 63.438 61.300 0.024 0.000 1.334 65 I CB -0.576 37.464 38.000 0.067 0.000 1.040 65 I HN 0.589 nan 8.210 nan 0.000 0.405 66 H N 0.027 119.101 119.070 0.007 0.000 2.352 66 H HA -0.194 4.340 4.556 -0.035 0.000 0.299 66 H C 2.482 177.758 175.328 -0.086 0.000 1.097 66 H CA 2.070 58.099 56.048 -0.033 0.000 1.311 66 H CB 0.059 29.879 29.762 0.097 0.000 1.377 66 H HN 0.207 nan 8.280 nan 0.000 0.504 67 S N -0.205 115.535 115.700 0.067 0.000 2.355 67 S HA -0.129 4.317 4.470 -0.040 0.000 0.222 67 S C 1.918 176.475 174.600 -0.071 0.000 1.031 67 S CA 1.480 59.688 58.200 0.012 0.000 0.993 67 S CB -0.116 63.103 63.200 0.032 0.000 0.859 67 S HN 0.481 nan 8.310 nan 0.000 0.453 68 K N 0.292 120.647 120.400 -0.075 0.000 2.439 68 K HA 0.173 4.469 4.320 -0.040 0.000 0.197 68 K C 1.325 177.838 176.600 -0.145 0.000 1.041 68 K CA 0.570 56.803 56.287 -0.090 0.000 0.970 68 K CB -0.055 32.404 32.500 -0.067 0.000 0.773 68 K HN 0.397 nan 8.250 nan 0.000 0.479 69 L N 0.177 121.263 121.223 -0.228 0.000 2.640 69 L HA 0.093 4.409 4.340 -0.040 0.000 0.230 69 L C 0.216 176.884 176.870 -0.337 0.000 1.123 69 L CA -0.258 54.395 54.840 -0.310 0.000 0.900 69 L CB -0.185 41.593 42.059 -0.469 0.000 1.146 69 L HN 0.237 nan 8.230 nan 0.000 0.484 70 N N 1.387 119.914 118.700 -0.288 0.000 2.708 70 N HA -0.235 4.481 4.740 -0.040 0.000 0.249 70 N C 0.952 176.249 175.510 -0.356 0.000 1.097 70 N CA 0.995 53.897 53.050 -0.246 0.000 0.710 70 N CB -0.985 37.411 38.487 -0.152 0.000 1.032 70 N HN 0.579 nan 8.380 nan 0.000 0.551 71 G N -1.308 107.070 108.800 -0.702 0.000 2.168 71 G HA2 -0.358 3.578 3.960 -0.040 0.000 0.263 71 G HA3 -0.358 3.578 3.960 -0.040 0.000 0.263 71 G C -0.086 174.527 174.900 -0.479 0.000 0.977 71 G CA 0.816 45.421 45.100 -0.825 0.000 0.659 71 G HN 0.615 nan 8.290 nan 0.000 0.533 72 K N 0.471 120.590 120.400 -0.468 0.000 2.299 72 K HA 0.506 4.802 4.320 -0.040 0.000 0.268 72 K C -0.467 175.937 176.600 -0.326 0.000 1.075 72 K CA -0.532 55.598 56.287 -0.262 0.000 0.936 72 K CB 0.655 33.059 32.500 -0.159 0.000 1.228 72 K HN 0.297 nan 8.250 nan 0.000 0.454 73 Y N 1.972 122.256 120.300 -0.027 0.000 2.354 73 Y HA 0.232 4.756 4.550 -0.043 0.000 0.322 73 Y C -1.796 174.117 175.900 0.022 0.000 1.253 73 Y CA -2.601 55.495 58.100 -0.007 0.000 1.272 73 Y CB 0.151 38.645 38.460 0.058 0.000 1.255 73 Y HN 0.458 nan 8.280 nan 0.000 0.500 74 P HA -0.022 nan 4.420 nan 0.000 0.262 74 P C -0.369 177.031 177.300 0.167 0.000 1.182 74 P CA 0.391 63.593 63.100 0.169 0.000 0.761 74 P CB 0.227 32.084 31.700 0.262 0.000 0.795 75 E N 0.554 120.817 120.200 0.105 0.000 3.083 75 E HA 0.077 4.403 4.350 -0.040 0.000 0.168 75 E C -0.468 176.164 176.600 0.053 0.000 0.934 75 E CA -0.310 56.137 56.400 0.080 0.000 1.361 75 E CB -0.208 29.537 29.700 0.076 0.000 1.032 75 E HN 0.072 nan 8.360 nan 0.000 0.447 76 D N 1.518 121.949 120.400 0.052 0.000 2.083 76 D HA -0.083 4.533 4.640 -0.040 0.000 0.225 76 D C 0.417 176.735 176.300 0.030 0.000 0.974 76 D CA 0.918 54.940 54.000 0.036 0.000 0.906 76 D CB -0.394 40.426 40.800 0.033 0.000 1.028 76 D HN 0.226 nan 8.370 nan 0.000 0.446 77 D N 0.017 120.436 120.400 0.032 0.000 2.399 77 D HA -0.023 4.593 4.640 -0.040 0.000 0.241 77 D C 1.580 177.889 176.300 0.016 0.000 1.133 77 D CA -0.154 53.859 54.000 0.021 0.000 0.890 77 D CB 0.625 41.438 40.800 0.022 0.000 1.201 77 D HN 0.234 nan 8.370 nan 0.000 0.432 78 I N 0.156 120.729 120.570 0.006 0.000 2.530 78 I HA -0.216 3.931 4.170 -0.040 0.000 0.257 78 I C 1.303 177.409 176.117 -0.018 0.000 1.179 78 I CA 1.010 62.309 61.300 -0.003 0.000 1.440 78 I CB -0.387 37.609 38.000 -0.006 0.000 1.087 78 I HN 0.189 nan 8.210 nan 0.000 0.440 79 T N 0.893 115.435 114.554 -0.020 0.000 2.777 79 T HA -0.151 4.175 4.350 -0.040 0.000 0.266 79 T C 1.887 176.543 174.700 -0.073 0.000 1.040 79 T CA 1.705 63.778 62.100 -0.045 0.000 1.141 79 T CB -0.245 68.606 68.868 -0.028 0.000 0.868 79 T HN 0.530 nan 8.240 nan 0.000 0.444 80 Q N 0.703 120.494 119.800 -0.014 0.000 2.124 80 Q HA -0.095 4.221 4.340 -0.040 0.000 0.202 80 Q C 2.408 178.396 176.000 -0.020 0.000 0.977 80 Q CA 1.168 56.986 55.803 0.026 0.000 0.850 80 Q CB -0.137 28.678 28.738 0.128 0.000 0.901 80 Q HN 0.481 nan 8.270 nan 0.000 0.429 81 K N 0.601 120.998 120.400 -0.005 0.000 2.057 81 K HA -0.196 4.100 4.320 -0.040 0.000 0.207 81 K C 2.144 178.717 176.600 -0.046 0.000 1.049 81 K CA 1.395 57.682 56.287 -0.001 0.000 0.931 81 K CB -0.053 32.452 32.500 0.009 0.000 0.714 81 K HN 0.267 nan 8.250 nan 0.000 0.440 82 Q N 0.293 120.045 119.800 -0.079 0.000 2.050 82 Q HA -0.158 4.158 4.340 -0.040 0.000 0.202 82 Q C 2.251 178.143 176.000 -0.180 0.000 0.980 82 Q CA 1.104 56.847 55.803 -0.099 0.000 0.840 82 Q CB 0.045 28.724 28.738 -0.099 0.000 0.898 82 Q HN 0.250 nan 8.270 nan 0.000 0.424 83 Q N -0.167 119.421 119.800 -0.352 0.000 2.124 83 Q HA -0.116 4.200 4.340 -0.040 0.000 0.202 83 Q C 2.126 177.781 176.000 -0.575 0.000 0.977 83 Q CA 1.481 56.862 55.803 -0.703 0.000 0.850 83 Q CB -0.461 27.369 28.738 -1.513 0.000 0.901 83 Q HN 0.371 nan 8.270 nan 0.000 0.429 84 T N 0.469 114.842 114.554 -0.301 0.000 2.708 84 T HA -0.123 4.203 4.350 -0.040 0.000 0.266 84 T C 1.780 176.493 174.700 0.022 0.000 1.037 84 T CA 1.518 63.631 62.100 0.022 0.000 1.146 84 T CB -0.582 68.351 68.868 0.107 0.000 0.865 84 T HN 0.564 nan 8.240 nan 0.000 0.435 85 G N 1.398 110.192 108.800 -0.010 0.000 2.446 85 G HA2 -0.172 3.764 3.960 -0.040 0.000 0.217 85 G HA3 -0.172 3.764 3.960 -0.040 0.000 0.217 85 G C 1.515 176.441 174.900 0.045 0.000 1.168 85 G CA 0.647 45.755 45.100 0.014 0.000 0.771 85 G HN 0.449 nan 8.290 nan 0.000 0.551 86 L N -0.954 120.291 121.223 0.038 0.000 2.046 86 L HA -0.110 4.207 4.340 -0.040 0.000 0.208 86 L C 2.613 179.573 176.870 0.151 0.000 1.077 86 L CA 1.522 56.412 54.840 0.083 0.000 0.747 86 L CB -0.581 41.489 42.059 0.019 0.000 0.896 86 L HN 0.344 nan 8.230 nan 0.000 0.432 87 Y N 0.843 121.162 120.300 0.032 0.000 2.181 87 Y HA -0.237 4.290 4.550 -0.039 0.000 0.288 87 Y C 2.339 178.287 175.900 0.081 0.000 1.146 87 Y CA 1.531 59.678 58.100 0.079 0.000 1.164 87 Y CB -0.211 38.274 38.460 0.042 0.000 0.982 87 Y HN -0.004 nan 8.280 nan 0.000 0.515 88 L N -0.048 121.137 121.223 -0.064 0.000 2.141 88 L HA -0.162 4.154 4.340 -0.040 0.000 0.209 88 L C 2.340 179.158 176.870 -0.088 0.000 1.094 88 L CA 1.432 56.171 54.840 -0.168 0.000 0.763 88 L CB -0.526 41.468 42.059 -0.108 0.000 0.908 88 L HN 0.300 nan 8.230 nan 0.000 0.437 89 E N -0.561 119.640 120.200 0.001 0.000 2.077 89 E HA -0.262 4.064 4.350 -0.040 0.000 0.193 89 E C 2.004 178.648 176.600 0.074 0.000 0.989 89 E CA 1.385 57.805 56.400 0.034 0.000 0.800 89 E CB -0.138 29.611 29.700 0.083 0.000 0.746 89 E HN 0.443 nan 8.360 nan 0.000 0.452 90 Y N 1.294 121.598 120.300 0.006 0.000 2.145 90 Y HA -0.255 4.274 4.550 -0.036 0.000 0.286 90 Y C 2.154 178.101 175.900 0.079 0.000 1.145 90 Y CA 1.245 59.405 58.100 0.099 0.000 1.148 90 Y CB -0.392 38.129 38.460 0.102 0.000 0.981 90 Y HN -0.204 nan 8.280 nan 0.000 0.507 91 V N -0.447 119.396 119.914 -0.119 0.000 2.282 91 V HA -0.351 3.745 4.120 -0.040 0.000 0.249 91 V C 2.675 178.723 176.094 -0.077 0.000 1.057 91 V CA 2.198 64.382 62.300 -0.193 0.000 1.032 91 V CB -1.292 30.361 31.823 -0.282 0.000 0.645 91 V HN 0.541 nan 8.190 nan 0.000 0.447 92 S N -1.092 114.567 115.700 -0.068 0.000 2.353 92 S HA -0.335 4.111 4.470 -0.040 0.000 0.222 92 S C 2.130 176.702 174.600 -0.047 0.000 1.035 92 S CA 2.343 60.518 58.200 -0.042 0.000 1.025 92 S CB -0.305 62.871 63.200 -0.041 0.000 0.902 92 S HN 0.699 nan 8.310 nan 0.000 0.440 93 Q N -0.862 118.895 119.800 -0.071 0.000 2.124 93 Q HA -0.149 4.167 4.340 -0.040 0.000 0.202 93 Q C 1.928 177.925 176.000 -0.004 0.000 0.977 93 Q CA 1.786 57.506 55.803 -0.137 0.000 0.850 93 Q CB -0.356 28.177 28.738 -0.341 0.000 0.901 93 Q HN 0.692 nan 8.270 nan 0.000 0.429 94 F N 0.652 120.554 119.950 -0.081 0.000 2.095 94 F HA -0.225 4.266 4.527 -0.060 0.000 0.298 94 F C 1.607 177.325 175.800 -0.137 0.000 1.104 94 F CA 1.468 59.431 58.000 -0.062 0.000 1.232 94 F CB -0.105 38.679 39.000 -0.360 0.000 0.987 94 F HN 0.062 nan 8.300 nan 0.000 0.475 95 L N -0.720 120.457 121.223 -0.078 0.000 2.093 95 L HA -0.196 4.120 4.340 -0.040 0.000 0.208 95 L C 2.733 179.457 176.870 -0.243 0.000 1.085 95 L CA 1.396 55.998 54.840 -0.397 0.000 0.755 95 L CB -0.938 40.831 42.059 -0.484 0.000 0.904 95 L HN 0.232 nan 8.230 nan 0.000 0.435 96 S N -0.110 115.540 115.700 -0.083 0.000 2.402 96 S HA -0.108 4.339 4.470 -0.040 0.000 0.229 96 S C 1.571 176.172 174.600 0.001 0.000 1.021 96 S CA 1.177 59.384 58.200 0.011 0.000 0.974 96 S CB -0.127 63.065 63.200 -0.015 0.000 0.800 96 S HN 0.473 nan 8.310 nan 0.000 0.484 97 N N 0.774 119.430 118.700 -0.073 0.000 2.236 97 N HA 0.239 4.955 4.740 -0.040 0.000 0.196 97 N C -0.140 175.269 175.510 -0.169 0.000 1.114 97 N CA 0.110 53.135 53.050 -0.042 0.000 0.859 97 N CB 0.301 38.828 38.487 0.067 0.000 0.982 97 N HN 0.338 nan 8.380 nan 0.000 0.493 98 L N 0.635 121.651 121.223 -0.345 0.000 3.833 98 L HA -0.293 4.024 4.340 -0.040 0.000 0.447 98 L C 0.480 176.968 176.870 -0.636 0.000 1.213 98 L CA 0.595 55.127 54.840 -0.514 0.000 0.801 98 L CB -2.032 39.879 42.059 -0.248 0.000 1.676 98 L HN 0.346 nan 8.230 nan 0.000 0.883 99 G N -0.249 107.928 108.800 -1.039 0.000 2.336 99 G HA2 0.191 4.127 3.960 -0.040 0.000 0.300 99 G HA3 0.191 4.127 3.960 -0.040 0.000 0.300 99 G C -0.066 174.591 174.900 -0.405 0.000 1.375 99 G CA -0.098 44.576 45.100 -0.710 0.000 0.885 99 G HN 0.217 nan 8.290 nan 0.000 0.599 100 N N -0.758 117.912 118.700 -0.049 0.000 2.235 100 N HA 0.248 4.965 4.740 -0.040 0.000 0.209 100 N C -0.490 174.802 175.510 -0.363 0.000 1.122 100 N CA -0.236 52.596 53.050 -0.365 0.000 0.845 100 N CB 0.108 38.498 38.487 -0.162 0.000 1.004 100 N HN 0.270 nan 8.380 nan 0.000 0.499 101 F N 2.007 121.897 119.950 -0.099 0.000 2.427 101 F HA 0.311 4.812 4.527 -0.043 0.000 0.348 101 F C 0.417 176.355 175.800 0.229 0.000 1.125 101 F CA -1.351 56.700 58.000 0.085 0.000 0.989 101 F CB 1.467 40.496 39.000 0.047 0.000 1.165 101 F HN -0.133 nan 8.300 nan 0.000 0.442 102 K N 0.776 121.466 120.400 0.483 0.000 2.448 102 K HA 0.102 4.398 4.320 -0.040 0.000 0.278 102 K C 0.944 177.702 176.600 0.263 0.000 1.009 102 K CA 0.293 56.788 56.287 0.348 0.000 0.995 102 K CB 0.881 33.516 32.500 0.226 0.000 0.917 102 K HN 0.682 nan 8.250 nan 0.000 0.481 103 S N 2.750 118.587 115.700 0.228 0.000 2.423 103 S HA -0.161 4.285 4.470 -0.040 0.000 0.231 103 S C 0.516 175.272 174.600 0.261 0.000 1.014 103 S CA 0.200 58.537 58.200 0.229 0.000 0.965 103 S CB -0.304 63.020 63.200 0.208 0.000 0.785 103 S HN 0.644 nan 8.310 nan 0.000 0.495 104 F N 2.508 122.511 119.950 0.087 0.000 2.425 104 F HA 0.596 5.097 4.527 -0.043 0.000 0.354 104 F C 1.169 177.001 175.800 0.053 0.000 1.162 104 F CA -0.121 57.914 58.000 0.059 0.000 1.250 104 F CB 0.127 39.148 39.000 0.035 0.000 1.579 104 F HN 0.294 nan 8.300 nan 0.000 0.589 105 G N 2.114 110.808 108.800 -0.177 0.000 2.421 105 G HA2 -0.208 3.729 3.960 -0.040 0.000 0.188 105 G HA3 -0.208 3.729 3.960 -0.040 0.000 0.188 105 G C 0.108 175.010 174.900 0.004 0.000 1.001 105 G CA -0.206 44.795 45.100 -0.164 0.000 0.693 105 G HN 0.373 nan 8.290 nan 0.000 0.479 106 D N 0.875 121.341 120.400 0.109 0.000 2.772 106 D HA -0.128 4.488 4.640 -0.040 0.000 0.233 106 D C 0.683 177.166 176.300 0.305 0.000 1.143 106 D CA 2.090 56.216 54.000 0.211 0.000 0.700 106 D CB -1.755 39.127 40.800 0.138 0.000 1.076 106 D HN 1.375 nan 8.370 nan 0.000 0.430 107 T N -2.934 111.765 114.554 0.240 0.000 2.863 107 T HA 0.479 4.806 4.350 -0.040 0.000 0.285 107 T C 0.054 174.715 174.700 -0.064 0.000 1.009 107 T CA -1.093 61.110 62.100 0.172 0.000 0.989 107 T CB 2.855 71.797 68.868 0.124 0.000 1.004 107 T HN 0.193 nan 8.240 nan 0.000 0.455 108 K N 2.196 122.249 120.400 -0.579 0.000 2.448 108 K HA 0.378 4.675 4.320 -0.040 0.000 0.278 108 K C -0.802 175.710 176.600 -0.146 0.000 1.009 108 K CA -0.584 55.109 56.287 -0.989 0.000 0.995 108 K CB 0.141 31.903 32.500 -1.230 0.000 0.917 108 K HN 0.656 nan 8.250 nan 0.000 0.481 109 F N 3.901 123.773 119.950 -0.131 0.000 2.563 109 F HA 0.577 5.078 4.527 -0.043 0.000 0.316 109 F C -0.630 175.247 175.800 0.129 0.000 1.076 109 F CA -1.343 56.689 58.000 0.053 0.000 0.921 109 F CB 0.781 39.842 39.000 0.102 0.000 1.209 109 F HN 0.407 nan 8.300 nan 0.000 0.462 110 I N -0.570 120.147 120.570 0.245 0.000 2.957 110 I HA 0.784 4.931 4.170 -0.040 0.000 0.310 110 I C -2.986 173.209 176.117 0.130 0.000 1.063 110 I CA -3.000 58.292 61.300 -0.015 0.000 1.033 110 I CB 2.474 40.310 38.000 -0.274 0.000 1.230 110 I HN 0.293 nan 8.210 nan 0.000 0.447 111 P HA 0.291 nan 4.420 nan 0.000 0.272 111 P C -0.418 177.058 177.300 0.293 0.000 1.223 111 P CA -0.247 62.804 63.100 -0.081 0.000 0.784 111 P CB 0.649 32.133 31.700 -0.360 0.000 0.923 112 R N 0.612 121.291 120.500 0.298 0.000 2.210 112 R HA 0.068 4.384 4.340 -0.040 0.000 0.203 112 R C 0.600 176.983 176.300 0.139 0.000 1.010 112 R CA 0.394 56.592 56.100 0.164 0.000 1.008 112 R CB -0.571 29.694 30.300 -0.058 0.000 0.923 112 R HN 0.624 nan 8.270 nan 0.000 0.469 113 C N 2.088 121.502 119.300 0.190 0.000 2.679 113 C HA 0.158 4.594 4.460 -0.040 0.000 0.417 113 C C 0.619 175.801 174.990 0.319 0.000 1.302 113 C CA -1.470 57.649 59.018 0.168 0.000 1.973 113 C CB 0.327 28.182 27.740 0.192 0.000 2.715 113 C HN 0.284 nan 8.230 nan 0.000 0.628 114 E N 1.397 121.726 120.200 0.215 0.000 2.437 114 E HA -0.003 4.323 4.350 -0.040 0.000 0.263 114 E C 1.093 177.840 176.600 0.245 0.000 1.030 114 E CA 0.183 56.707 56.400 0.206 0.000 0.934 114 E CB 0.770 30.551 29.700 0.135 0.000 0.943 114 E HN 0.749 nan 8.360 nan 0.000 0.444 115 V N 3.820 123.692 119.914 -0.069 0.000 2.407 115 V HA -0.286 3.810 4.120 -0.040 0.000 0.248 115 V C 2.298 178.362 176.094 -0.049 0.000 1.055 115 V CA 2.415 64.471 62.300 -0.408 0.000 1.049 115 V CB -0.245 31.062 31.823 -0.860 0.000 0.662 115 V HN 0.705 nan 8.190 nan 0.000 0.455 116 K N -0.903 119.500 120.400 0.005 0.000 2.063 116 K HA -0.250 4.046 4.320 -0.040 0.000 0.208 116 K C 2.037 178.703 176.600 0.110 0.000 1.048 116 K CA 2.343 58.657 56.287 0.045 0.000 0.928 116 K CB -0.472 32.056 32.500 0.047 0.000 0.713 116 K HN 0.582 nan 8.250 nan 0.000 0.442 117 F N 0.349 120.326 119.950 0.045 0.000 2.146 117 F HA -0.158 4.344 4.527 -0.041 0.000 0.298 117 F C 1.831 177.663 175.800 0.053 0.000 1.096 117 F CA 1.187 59.211 58.000 0.039 0.000 1.275 117 F CB -0.354 38.672 39.000 0.043 0.000 1.008 117 F HN 0.017 nan 8.300 nan 0.000 0.480 118 F N 1.575 121.591 119.950 0.110 0.000 2.095 118 F HA -0.194 4.306 4.527 -0.045 0.000 0.298 118 F C 2.267 177.998 175.800 -0.115 0.000 1.104 118 F CA 1.946 59.965 58.000 0.031 0.000 1.232 118 F CB -0.537 38.611 39.000 0.246 0.000 0.987 118 F HN -0.119 nan 8.300 nan 0.000 0.475 119 K N -0.703 119.804 120.400 0.179 0.000 2.365 119 K HA -0.182 4.114 4.320 -0.040 0.000 0.199 119 K C 1.911 178.478 176.600 -0.055 0.000 1.045 119 K CA 0.950 57.276 56.287 0.065 0.000 0.962 119 K CB -0.170 32.345 32.500 0.025 0.000 0.759 119 K HN 0.234 nan 8.250 nan 0.000 0.469 120 Q N 1.369 121.076 119.800 -0.155 0.000 2.230 120 Q HA -0.015 4.301 4.340 -0.040 0.000 0.202 120 Q C 1.699 177.509 176.000 -0.316 0.000 0.963 120 Q CA 1.085 56.749 55.803 -0.231 0.000 0.866 120 Q CB -0.087 28.484 28.738 -0.277 0.000 0.931 120 Q HN 0.277 nan 8.270 nan 0.000 0.452 121 L N -0.314 120.645 121.223 -0.441 0.000 2.083 121 L HA -0.185 4.131 4.340 -0.040 0.000 0.209 121 L C 2.176 178.910 176.870 -0.227 0.000 1.083 121 L CA 0.971 55.557 54.840 -0.422 0.000 0.752 121 L CB -0.514 41.193 42.059 -0.586 0.000 0.899 121 L HN 0.285 nan 8.230 nan 0.000 0.433 122 L N -0.599 120.544 121.223 -0.134 0.000 2.017 122 L HA -0.218 4.098 4.340 -0.040 0.000 0.208 122 L C 2.599 179.423 176.870 -0.077 0.000 1.073 122 L CA 1.187 55.988 54.840 -0.065 0.000 0.745 122 L CB -0.567 41.487 42.059 -0.008 0.000 0.894 122 L HN 0.227 nan 8.230 nan 0.000 0.432 123 E N 0.966 121.113 120.200 -0.088 0.000 2.038 123 E HA -0.221 4.105 4.350 -0.040 0.000 0.195 123 E C 2.192 178.739 176.600 -0.088 0.000 1.000 123 E CA 1.529 57.882 56.400 -0.078 0.000 0.803 123 E CB -0.280 29.372 29.700 -0.079 0.000 0.750 123 E HN 0.366 nan 8.360 nan 0.000 0.448 124 L N -0.338 120.811 121.223 -0.122 0.000 2.083 124 L HA -0.089 4.227 4.340 -0.040 0.000 0.209 124 L C 2.322 179.123 176.870 -0.116 0.000 1.083 124 L CA 1.127 55.894 54.840 -0.123 0.000 0.752 124 L CB -0.490 41.474 42.059 -0.158 0.000 0.899 124 L HN 0.189 nan 8.230 nan 0.000 0.433 125 A N -0.920 121.827 122.820 -0.121 0.000 2.238 125 A HA -0.015 4.282 4.320 -0.040 0.000 0.208 125 A C 0.938 178.480 177.584 -0.071 0.000 1.177 125 A CA -0.050 51.924 52.037 -0.105 0.000 0.804 125 A CB -0.272 18.664 19.000 -0.107 0.000 0.823 125 A HN 0.355 nan 8.150 nan 0.000 0.482 126 K N -0.512 119.851 120.400 -0.063 0.000 3.278 126 K HA -0.169 4.127 4.320 -0.040 0.000 0.270 126 K C -0.921 175.660 176.600 -0.031 0.000 0.955 126 K CA 0.757 57.018 56.287 -0.044 0.000 0.723 126 K CB -1.569 30.907 32.500 -0.040 0.000 1.382 126 K HN 0.608 nan 8.250 nan 0.000 0.461 127 I N 1.309 121.863 120.570 -0.027 0.000 2.330 127 I HA 0.064 4.210 4.170 -0.040 0.000 0.289 127 I C 0.626 176.741 176.117 -0.003 0.000 1.001 127 I CA -0.918 60.376 61.300 -0.010 0.000 1.193 127 I CB 1.074 39.073 38.000 -0.001 0.000 1.345 127 I HN 0.114 nan 8.210 nan 0.000 0.461 128 N N 9.371 128.072 118.700 0.001 0.000 2.429 128 N HA 0.054 4.770 4.740 -0.040 0.000 0.271 128 N C -1.747 173.769 175.510 0.011 0.000 1.272 128 N CA -1.520 51.532 53.050 0.003 0.000 0.921 128 N CB 0.987 39.476 38.487 0.004 0.000 1.128 128 N HN 0.277 nan 8.380 nan 0.000 0.481 129 P HA -0.081 nan 4.420 nan 0.000 0.225 129 P C 0.906 178.218 177.300 0.019 0.000 1.148 129 P CA 0.973 64.083 63.100 0.017 0.000 0.779 129 P CB 0.165 31.872 31.700 0.011 0.000 0.780 130 S N -1.964 113.745 115.700 0.015 0.000 2.528 130 S HA 0.047 4.493 4.470 -0.040 0.000 0.219 130 S C 1.053 175.666 174.600 0.022 0.000 0.985 130 S CA -0.174 58.036 58.200 0.017 0.000 0.914 130 S CB -1.044 62.162 63.200 0.011 0.000 0.776 130 S HN 0.180 nan 8.310 nan 0.000 0.526 131 S N 1.496 117.210 115.700 0.023 0.000 2.600 131 S HA 0.449 4.895 4.470 -0.040 0.000 0.265 131 S C 0.103 174.726 174.600 0.038 0.000 1.325 131 S CA -0.416 57.800 58.200 0.027 0.000 1.002 131 S CB 0.946 64.160 63.200 0.024 0.000 0.921 131 S HN 0.324 nan 8.310 nan 0.000 0.554 132 S N 1.285 117.009 115.700 0.040 0.000 2.545 132 S HA 0.379 4.826 4.470 -0.040 0.000 0.275 132 S C -1.768 172.872 174.600 0.068 0.000 1.299 132 S CA -1.686 56.547 58.200 0.055 0.000 1.048 132 S CB 0.386 63.611 63.200 0.042 0.000 0.938 132 S HN 0.573 nan 8.310 nan 0.000 0.496 133 P HA -0.086 nan 4.420 nan 0.000 0.218 133 P C 1.300 178.708 177.300 0.180 0.000 1.146 133 P CA 0.982 64.167 63.100 0.142 0.000 0.813 133 P CB -0.006 31.784 31.700 0.150 0.000 0.778 134 L N -0.822 120.444 121.223 0.072 0.000 2.189 134 L HA -0.192 4.124 4.340 -0.040 0.000 0.214 134 L C 2.257 179.088 176.870 -0.065 0.000 1.097 134 L CA 2.138 56.875 54.840 -0.172 0.000 0.764 134 L CB -1.525 40.380 42.059 -0.256 0.000 0.900 134 L HN 0.170 nan 8.230 nan 0.000 0.436 135 T N -3.504 111.062 114.554 0.019 0.000 3.118 135 T HA 0.004 4.331 4.350 -0.040 0.000 0.260 135 T C 1.505 176.242 174.700 0.061 0.000 1.139 135 T CA 0.449 62.574 62.100 0.042 0.000 1.085 135 T CB -0.146 68.743 68.868 0.035 0.000 0.934 135 T HN 0.294 nan 8.240 nan 0.000 0.518 136 L N 0.856 122.130 121.223 0.085 0.000 2.554 136 L HA 0.306 4.622 4.340 -0.040 0.000 0.225 136 L C 1.556 178.493 176.870 0.110 0.000 1.104 136 L CA -0.254 54.642 54.840 0.093 0.000 0.866 136 L CB -0.047 42.077 42.059 0.109 0.000 1.047 136 L HN 0.214 nan 8.230 nan 0.000 0.468 137 S N 0.304 116.079 115.700 0.125 0.000 2.592 137 S HA 0.299 4.745 4.470 -0.040 0.000 0.271 137 S C -2.192 172.461 174.600 0.089 0.000 1.326 137 S CA -1.212 57.068 58.200 0.133 0.000 1.024 137 S CB 0.667 63.948 63.200 0.135 0.000 0.921 137 S HN -0.106 nan 8.310 nan 0.000 0.527 138 P HA 0.009 nan 4.420 nan 0.000 0.266 138 P C 0.942 178.241 177.300 -0.001 0.000 1.195 138 P CA -0.288 62.834 63.100 0.038 0.000 0.768 138 P CB 0.330 32.057 31.700 0.046 0.000 0.838 139 V N -0.147 119.769 119.914 0.005 0.000 2.913 139 V HA -0.146 3.950 4.120 -0.040 0.000 0.260 139 V C 1.106 177.168 176.094 -0.053 0.000 1.098 139 V CA 1.994 64.288 62.300 -0.010 0.000 1.121 139 V CB -1.154 30.675 31.823 0.010 0.000 0.714 139 V HN 0.547 nan 8.190 nan 0.000 0.487 140 D N -0.006 120.364 120.400 -0.049 0.000 2.363 140 D HA 0.088 4.704 4.640 -0.040 0.000 0.214 140 D C 0.518 176.770 176.300 -0.081 0.000 1.093 140 D CA -0.162 53.806 54.000 -0.053 0.000 0.837 140 D CB -0.006 40.781 40.800 -0.022 0.000 0.948 140 D HN 0.385 nan 8.370 nan 0.000 0.507 141 V N 1.870 121.698 119.914 -0.143 0.000 2.508 141 V HA 0.041 4.137 4.120 -0.040 0.000 0.281 141 V C 0.514 176.426 176.094 -0.302 0.000 1.041 141 V CA -0.654 61.542 62.300 -0.172 0.000 1.016 141 V CB 0.768 32.494 31.823 -0.161 0.000 0.984 141 V HN 0.149 nan 8.190 nan 0.000 0.478 142 N N 4.160 122.790 118.700 -0.115 0.000 2.402 142 N HA 0.041 4.758 4.740 -0.040 0.000 0.259 142 N C 1.011 176.518 175.510 -0.004 0.000 1.167 142 N CA 0.067 53.087 53.050 -0.049 0.000 0.949 142 N CB 0.228 38.781 38.487 0.111 0.000 1.212 142 N HN 0.560 nan 8.380 nan 0.000 0.493 143 H N 1.753 120.842 119.070 0.032 0.000 2.545 143 H HA -0.012 4.518 4.556 -0.044 0.000 0.282 143 H C 0.783 176.106 175.328 -0.009 0.000 1.020 143 H CA 0.554 56.625 56.048 0.037 0.000 1.243 143 H CB 0.530 30.294 29.762 0.004 0.000 1.377 143 H HN 0.625 nan 8.280 nan 0.000 0.581 144 E N 0.175 120.341 120.200 -0.057 0.000 2.265 144 E HA -0.104 4.222 4.350 -0.040 0.000 0.196 144 E C 0.581 176.768 176.600 -0.689 0.000 0.996 144 E CA 0.649 56.807 56.400 -0.404 0.000 0.832 144 E CB -0.117 29.209 29.700 -0.623 0.000 0.756 144 E HN 0.454 nan 8.360 nan 0.000 0.491 145 F N -0.103 119.753 119.950 -0.158 0.000 2.698 145 F HA 0.112 4.612 4.527 -0.045 0.000 0.304 145 F C 1.004 176.934 175.800 0.217 0.000 1.108 145 F CA -0.296 57.563 58.000 -0.235 0.000 1.263 145 F CB 0.380 39.132 39.000 -0.414 0.000 1.013 145 F HN -0.218 nan 8.300 nan 0.000 0.532 146 T N -4.161 110.660 114.554 0.445 0.000 2.919 146 T HA 0.436 4.762 4.350 -0.040 0.000 0.282 146 T C 0.792 175.839 174.700 0.579 0.000 1.020 146 T CA -0.544 61.885 62.100 0.549 0.000 0.994 146 T CB 1.775 71.031 68.868 0.648 0.000 1.180 146 T HN -0.156 nan 8.240 nan 0.000 0.566 147 S N -1.066 114.931 115.700 0.495 0.000 2.629 147 S HA 0.168 4.614 4.470 -0.040 0.000 0.236 147 S C 1.159 175.863 174.600 0.174 0.000 1.010 147 S CA -0.296 58.056 58.200 0.252 0.000 0.981 147 S CB -0.395 62.997 63.200 0.320 0.000 0.919 147 S HN 0.784 nan 8.310 nan 0.000 0.514 148 H N 1.908 121.114 119.070 0.227 0.000 2.390 148 H HA -0.142 4.376 4.556 -0.063 0.000 0.298 148 H C 2.186 177.609 175.328 0.159 0.000 1.106 148 H CA 2.045 58.215 56.048 0.204 0.000 1.297 148 H CB -0.387 29.424 29.762 0.082 0.000 1.375 148 H HN 0.621 nan 8.280 nan 0.000 0.509 149 H N 0.123 119.324 119.070 0.219 0.000 2.489 149 H HA -0.050 4.481 4.556 -0.043 0.000 0.293 149 H C 1.776 177.114 175.328 0.017 0.000 1.066 149 H CA 0.927 57.029 56.048 0.090 0.000 1.305 149 H CB -0.574 29.215 29.762 0.046 0.000 1.386 149 H HN 0.362 nan 8.280 nan 0.000 0.551 150 L N 0.028 120.912 121.223 -0.565 0.000 2.456 150 L HA 0.000 4.317 4.340 -0.040 0.000 0.224 150 L C 0.057 176.494 176.870 -0.721 0.000 1.148 150 L CA 0.510 54.944 54.840 -0.678 0.000 0.825 150 L CB -0.151 41.365 42.059 -0.904 0.000 0.937 150 L HN 0.061 nan 8.230 nan 0.000 0.450 151 F N -1.769 118.129 119.950 -0.085 0.000 2.430 151 F HA 0.257 4.760 4.527 -0.040 0.000 0.362 151 F C 1.403 177.197 175.800 -0.010 0.000 1.103 151 F CA -0.474 57.501 58.000 -0.041 0.000 1.045 151 F CB 1.191 40.170 39.000 -0.035 0.000 1.276 151 F HN -0.244 nan 8.300 nan 0.000 0.444 152 S N 0.623 116.382 115.700 0.099 0.000 2.374 152 S HA -0.124 4.322 4.470 -0.040 0.000 0.227 152 S C 1.029 175.680 174.600 0.085 0.000 1.037 152 S CA 1.836 60.079 58.200 0.072 0.000 1.024 152 S CB -0.229 62.991 63.200 0.033 0.000 0.861 152 S HN 0.762 nan 8.310 nan 0.000 0.456 153 T N -2.033 112.578 114.554 0.095 0.000 2.901 153 T HA 0.612 4.938 4.350 -0.040 0.000 0.293 153 T C 0.928 175.674 174.700 0.077 0.000 1.084 153 T CA -0.796 61.347 62.100 0.072 0.000 1.008 153 T CB 1.032 69.928 68.868 0.046 0.000 1.170 153 T HN -0.021 nan 8.240 nan 0.000 0.509 154 I N 0.997 121.598 120.570 0.052 0.000 2.286 154 I HA -0.127 4.019 4.170 -0.040 0.000 0.248 154 I C 2.654 178.782 176.117 0.020 0.000 1.115 154 I CA 1.280 62.600 61.300 0.033 0.000 1.392 154 I CB -0.432 37.590 38.000 0.037 0.000 1.065 154 I HN 0.714 nan 8.210 nan 0.000 0.418 155 N N 1.128 119.843 118.700 0.025 0.000 2.149 155 N HA -0.276 4.440 4.740 -0.040 0.000 0.188 155 N C 1.792 177.312 175.510 0.017 0.000 1.019 155 N CA 1.609 54.667 53.050 0.013 0.000 0.857 155 N CB -0.061 38.433 38.487 0.011 0.000 0.997 155 N HN 0.360 nan 8.380 nan 0.000 0.426 156 E N -0.778 119.452 120.200 0.049 0.000 2.107 156 E HA -0.141 4.185 4.350 -0.040 0.000 0.191 156 E C 1.867 178.543 176.600 0.127 0.000 0.982 156 E CA 0.547 57.002 56.400 0.092 0.000 0.809 156 E CB -0.143 29.632 29.700 0.126 0.000 0.756 156 E HN 0.329 nan 8.360 nan 0.000 0.459 157 L N 0.994 122.246 121.223 0.050 0.000 2.046 157 L HA -0.144 4.173 4.340 -0.040 0.000 0.208 157 L C 1.975 178.751 176.870 -0.156 0.000 1.077 157 L CA 1.603 56.334 54.840 -0.182 0.000 0.747 157 L CB -0.293 41.594 42.059 -0.287 0.000 0.896 157 L HN 0.237 nan 8.230 nan 0.000 0.432 158 I N -0.668 119.837 120.570 -0.108 0.000 2.163 158 I HA -0.237 3.910 4.170 -0.040 0.000 0.240 158 I C 2.107 178.219 176.117 -0.009 0.000 1.081 158 I CA 1.232 62.442 61.300 -0.149 0.000 1.353 158 I CB -0.554 37.337 38.000 -0.181 0.000 1.054 158 I HN 0.258 nan 8.210 nan 0.000 0.407 159 D N 1.091 121.492 120.400 0.003 0.000 2.087 159 D HA -0.148 4.469 4.640 -0.040 0.000 0.192 159 D C 2.228 178.597 176.300 0.115 0.000 0.993 159 D CA 1.638 55.662 54.000 0.041 0.000 0.828 159 D CB -0.163 40.647 40.800 0.018 0.000 0.968 159 D HN 0.314 nan 8.370 nan 0.000 0.448 160 I N 0.402 121.036 120.570 0.107 0.000 2.296 160 I HA -0.009 4.137 4.170 -0.040 0.000 0.242 160 I C 2.580 178.810 176.117 0.189 0.000 1.087 160 I CA 0.978 62.357 61.300 0.133 0.000 1.393 160 I CB -0.582 37.482 38.000 0.106 0.000 1.093 160 I HN -0.012 nan 8.210 nan 0.000 0.421 161 G N 1.369 110.270 108.800 0.170 0.000 2.421 161 G HA2 -0.144 3.792 3.960 -0.040 0.000 0.216 161 G HA3 -0.144 3.792 3.960 -0.040 0.000 0.216 161 G C 1.685 176.578 174.900 -0.011 0.000 1.171 161 G CA 0.686 45.826 45.100 0.067 0.000 0.775 161 G HN 0.255 nan 8.290 nan 0.000 0.543 162 I N -1.763 118.749 120.570 -0.096 0.000 2.429 162 I HA 0.079 4.226 4.170 -0.040 0.000 0.247 162 I C 2.304 178.236 176.117 -0.307 0.000 1.099 162 I CA 0.725 61.882 61.300 -0.238 0.000 1.422 162 I CB 0.033 37.763 38.000 -0.450 0.000 1.112 162 I HN 0.109 nan 8.210 nan 0.000 0.430 163 Y N -0.688 119.519 120.300 -0.155 0.000 2.464 163 Y HA 0.081 4.609 4.550 -0.038 0.000 0.288 163 Y C 1.313 177.161 175.900 -0.087 0.000 1.133 163 Y CA -0.077 57.946 58.100 -0.128 0.000 1.223 163 Y CB -0.302 38.089 38.460 -0.116 0.000 1.187 163 Y HN 0.072 nan 8.280 nan 0.000 0.539 164 H N 0.780 119.876 119.070 0.044 0.000 3.064 164 H HA 0.284 4.815 4.556 -0.041 0.000 0.329 164 H C -1.016 174.253 175.328 -0.098 0.000 1.020 164 H CA 0.252 56.292 56.048 -0.012 0.000 1.402 164 H CB 0.386 30.153 29.762 0.009 0.000 1.379 164 H HN -0.158 nan 8.280 nan 0.000 0.594 165 V N 5.874 125.388 119.914 -0.667 0.000 2.686 165 V HA 0.275 4.371 4.120 -0.040 0.000 0.306 165 V C -0.521 175.207 176.094 -0.609 0.000 1.065 165 V CA -0.804 61.146 62.300 -0.584 0.000 0.894 165 V CB 1.766 33.199 31.823 -0.651 0.000 1.004 165 V HN 0.822 nan 8.190 nan 0.000 0.424 166 E N 2.750 122.723 120.200 -0.378 0.000 2.263 166 E HA 0.276 4.602 4.350 -0.040 0.000 0.268 166 E C 0.615 177.107 176.600 -0.181 0.000 0.884 166 E CA -0.394 55.878 56.400 -0.214 0.000 0.766 166 E CB 2.417 32.108 29.700 -0.015 0.000 1.196 166 E HN 0.839 nan 8.360 nan 0.000 0.416 167 E N 3.208 123.331 120.200 -0.128 0.000 2.136 167 E HA -0.286 4.041 4.350 -0.040 0.000 0.208 167 E C 0.982 177.626 176.600 0.072 0.000 1.035 167 E CA 1.744 58.145 56.400 0.001 0.000 0.838 167 E CB 0.361 30.100 29.700 0.065 0.000 0.748 167 E HN 0.281 nan 8.360 nan 0.000 0.459 168 K N -0.355 120.047 120.400 0.004 0.000 2.044 168 K HA -0.010 4.286 4.320 -0.040 0.000 0.204 168 K C 2.065 178.711 176.600 0.076 0.000 1.049 168 K CA 1.034 57.281 56.287 -0.067 0.000 0.945 168 K CB -0.484 31.810 32.500 -0.344 0.000 0.724 168 K HN 0.207 nan 8.250 nan 0.000 0.440 169 A N 1.356 124.210 122.820 0.057 0.000 2.070 169 A HA -0.024 4.272 4.320 -0.040 0.000 0.220 169 A C 1.984 179.737 177.584 0.281 0.000 1.159 169 A CA 1.611 53.744 52.037 0.160 0.000 0.656 169 A CB -0.387 18.693 19.000 0.133 0.000 0.800 169 A HN 0.266 nan 8.150 nan 0.000 0.453 170 A N -0.995 121.920 122.820 0.159 0.000 2.327 170 A HA 0.565 4.861 4.320 -0.040 0.000 0.228 170 A C 0.313 178.116 177.584 0.364 0.000 1.275 170 A CA 0.064 52.159 52.037 0.097 0.000 0.875 170 A CB -0.402 18.403 19.000 -0.325 0.000 0.925 170 A HN 0.384 nan 8.150 nan 0.000 0.493 171 L N -0.216 121.323 121.223 0.528 0.000 2.431 171 L HA 0.411 4.727 4.340 -0.040 0.000 0.266 171 L C -0.643 176.460 176.870 0.388 0.000 0.978 171 L CA -0.697 54.429 54.840 0.477 0.000 0.822 171 L CB 2.242 44.534 42.059 0.389 0.000 1.310 171 L HN 0.120 nan 8.230 nan 0.000 0.409 172 L N 2.611 123.963 121.223 0.215 0.000 2.455 172 L HA 0.612 4.928 4.340 -0.040 0.000 0.272 172 L C 0.717 177.517 176.870 -0.118 0.000 1.174 172 L CA 0.260 55.097 54.840 -0.005 0.000 0.869 172 L CB 0.439 42.469 42.059 -0.047 0.000 1.130 172 L HN 0.847 nan 8.230 nan 0.000 0.474 173 G N 2.188 110.917 108.800 -0.118 0.000 2.321 173 G HA2 0.240 4.176 3.960 -0.040 0.000 0.296 173 G HA3 0.240 4.176 3.960 -0.040 0.000 0.296 173 G C -1.448 173.452 174.900 0.000 0.000 1.287 173 G CA -0.948 44.013 45.100 -0.231 0.000 0.846 173 G HN 0.211 nan 8.290 nan 0.000 0.508 174 F N 1.387 121.477 119.950 0.233 0.000 2.541 174 F HA 0.305 4.810 4.527 -0.036 0.000 0.378 174 F C -1.035 174.965 175.800 0.335 0.000 1.068 174 F CA -0.994 57.194 58.000 0.314 0.000 1.199 174 F CB 1.546 40.678 39.000 0.221 0.000 1.091 174 F HN 0.150 nan 8.300 nan 0.000 0.555 175 P HA -0.216 nan 4.420 nan 0.000 0.219 175 P C 1.568 179.001 177.300 0.222 0.000 1.146 175 P CA 1.750 65.029 63.100 0.299 0.000 0.808 175 P CB 0.018 31.884 31.700 0.277 0.000 0.779 176 S N -0.967 114.875 115.700 0.238 0.000 2.447 176 S HA -0.172 4.274 4.470 -0.040 0.000 0.233 176 S C 1.665 176.338 174.600 0.122 0.000 1.006 176 S CA 0.932 59.213 58.200 0.136 0.000 0.957 176 S CB -1.025 62.230 63.200 0.091 0.000 0.773 176 S HN 0.264 nan 8.310 nan 0.000 0.507 177 Q N 0.406 120.332 119.800 0.209 0.000 2.280 177 Q HA 0.382 4.698 4.340 -0.040 0.000 0.201 177 Q C 1.045 176.999 176.000 -0.077 0.000 0.890 177 Q CA 0.197 56.093 55.803 0.155 0.000 0.947 177 Q CB 0.457 29.425 28.738 0.384 0.000 1.081 177 Q HN 0.756 nan 8.270 nan 0.000 0.502 178 G N -0.003 108.770 108.800 -0.044 0.000 2.141 178 G HA2 -0.282 3.654 3.960 -0.040 0.000 0.231 178 G HA3 -0.282 3.654 3.960 -0.040 0.000 0.231 178 G C -0.273 174.505 174.900 -0.203 0.000 0.984 178 G CA -0.242 44.767 45.100 -0.153 0.000 0.660 178 G HN 0.318 nan 8.290 nan 0.000 0.525 179 Y N 0.061 120.441 120.300 0.133 0.000 2.518 179 Y HA 0.699 5.224 4.550 -0.041 0.000 0.332 179 Y C 1.172 177.140 175.900 0.113 0.000 1.276 179 Y CA -0.218 57.959 58.100 0.129 0.000 1.418 179 Y CB 1.164 39.701 38.460 0.129 0.000 1.527 179 Y HN 0.043 nan 8.280 nan 0.000 0.549 180 T N 0.659 115.376 114.554 0.272 0.000 2.855 180 T HA 0.510 4.836 4.350 -0.040 0.000 0.281 180 T C -1.141 173.524 174.700 -0.058 0.000 1.007 180 T CA -0.738 61.414 62.100 0.086 0.000 1.009 180 T CB 1.227 70.089 68.868 -0.011 0.000 0.983 180 T HN 0.470 nan 8.240 nan 0.000 0.455 181 S N 0.590 116.239 115.700 -0.084 0.000 2.592 181 S HA 0.568 5.014 4.470 -0.040 0.000 0.275 181 S C 0.405 174.810 174.600 -0.324 0.000 1.169 181 S CA -0.335 57.726 58.200 -0.231 0.000 0.958 181 S CB 0.969 63.987 63.200 -0.303 0.000 1.095 181 S HN 0.794 nan 8.310 nan 0.000 0.471 182 A N 3.505 126.007 122.820 -0.530 0.000 2.275 182 A HA 0.267 4.563 4.320 -0.040 0.000 0.212 182 A C 0.752 178.054 177.584 -0.471 0.000 1.201 182 A CA 0.397 51.974 52.037 -0.767 0.000 0.843 182 A CB -0.487 18.078 19.000 -0.725 0.000 0.873 182 A HN 0.858 nan 8.150 nan 0.000 0.492 183 Y N -1.367 118.690 120.300 -0.404 0.000 2.516 183 Y HA 0.017 4.553 4.550 -0.022 0.000 0.291 183 Y C -0.055 175.750 175.900 -0.159 0.000 1.131 183 Y CA 0.614 58.510 58.100 -0.341 0.000 1.281 183 Y CB -0.081 38.050 38.460 -0.549 0.000 1.013 183 Y HN 0.356 nan 8.280 nan 0.000 0.554 184 Y N -0.163 120.208 120.300 0.119 0.000 2.429 184 Y HA 0.599 5.128 4.550 -0.035 0.000 0.342 184 Y C -0.591 175.368 175.900 0.100 0.000 1.004 184 Y CA -2.365 55.786 58.100 0.086 0.000 1.075 184 Y CB 0.880 39.412 38.460 0.119 0.000 1.214 184 Y HN -0.292 nan 8.280 nan 0.000 0.455 185 L N 0.900 122.190 121.223 0.112 0.000 2.303 185 L HA 0.936 5.253 4.340 -0.040 0.000 0.256 185 L C 0.718 177.561 176.870 -0.046 0.000 1.034 185 L CA -0.256 54.575 54.840 -0.015 0.000 0.832 185 L CB 1.725 43.684 42.059 -0.167 0.000 1.403 185 L HN 0.810 nan 8.230 nan 0.000 0.419 186 G N -0.162 108.607 108.800 -0.051 0.000 2.512 186 G HA2 -0.213 3.723 3.960 -0.040 0.000 0.254 186 G HA3 -0.213 3.723 3.960 -0.040 0.000 0.254 186 G C -0.333 174.542 174.900 -0.042 0.000 1.199 186 G CA -0.211 44.862 45.100 -0.044 0.000 0.941 186 G HN 0.622 nan 8.290 nan 0.000 0.569 187 L N 2.145 123.333 121.223 -0.059 0.000 2.483 187 L HA 0.306 4.622 4.340 -0.040 0.000 0.275 187 L C -1.704 175.158 176.870 -0.014 0.000 1.220 187 L CA -1.272 53.537 54.840 -0.051 0.000 0.833 187 L CB 0.079 42.085 42.059 -0.089 0.000 1.102 187 L HN 0.313 nan 8.230 nan 0.000 0.490 188 P HA 0.013 nan 4.420 nan 0.000 0.262 188 P C -0.590 176.742 177.300 0.053 0.000 1.199 188 P CA -0.038 63.096 63.100 0.057 0.000 0.763 188 P CB 0.394 32.125 31.700 0.051 0.000 0.790 189 V N 4.432 124.383 119.914 0.063 0.000 2.530 189 V HA 0.221 4.317 4.120 -0.040 0.000 0.282 189 V C 1.074 177.193 176.094 0.042 0.000 1.048 189 V CA 0.115 62.395 62.300 -0.034 0.000 0.997 189 V CB 0.893 32.449 31.823 -0.444 0.000 0.987 189 V HN 0.639 nan 8.190 nan 0.000 0.477 190 T N 3.042 117.586 114.554 -0.016 0.000 2.944 190 T HA 0.444 4.770 4.350 -0.040 0.000 0.284 190 T C -1.970 172.517 174.700 -0.355 0.000 1.010 190 T CA -2.116 59.908 62.100 -0.127 0.000 1.025 190 T CB 1.946 70.753 68.868 -0.101 0.000 1.079 190 T HN 0.374 nan 8.240 nan 0.000 0.516 191 P HA -0.012 nan 4.420 nan 0.000 0.217 191 P C 1.138 178.244 177.300 -0.323 0.000 1.150 191 P CA 0.925 63.495 63.100 -0.883 0.000 0.832 191 P CB 0.072 31.240 31.700 -0.887 0.000 0.787 192 E N -0.367 119.694 120.200 -0.232 0.000 2.077 192 E HA -0.176 4.150 4.350 -0.040 0.000 0.193 192 E C 1.734 178.270 176.600 -0.107 0.000 0.989 192 E CA 1.251 57.575 56.400 -0.127 0.000 0.800 192 E CB -0.971 28.676 29.700 -0.087 0.000 0.746 192 E HN 0.269 nan 8.360 nan 0.000 0.452 193 D N -0.114 120.223 120.400 -0.104 0.000 2.106 193 D HA -0.172 4.444 4.640 -0.040 0.000 0.191 193 D C 1.761 177.927 176.300 -0.223 0.000 0.997 193 D CA 1.171 55.085 54.000 -0.142 0.000 0.834 193 D CB -0.179 40.596 40.800 -0.042 0.000 0.956 193 D HN 0.149 nan 8.370 nan 0.000 0.448 194 M N 0.381 119.904 119.600 -0.128 0.000 2.296 194 M HA 0.028 4.485 4.480 -0.040 0.000 0.265 194 M C 2.233 178.528 176.300 -0.007 0.000 1.064 194 M CA 0.536 55.813 55.300 -0.037 0.000 1.109 194 M CB -1.073 31.605 32.600 0.130 0.000 1.396 194 M HN -0.035 nan 8.290 nan 0.000 0.430 195 A N 0.374 123.174 122.820 -0.033 0.000 1.898 195 A HA -0.138 4.158 4.320 -0.040 0.000 0.216 195 A C 2.234 179.800 177.584 -0.030 0.000 1.181 195 A CA 1.318 53.344 52.037 -0.018 0.000 0.620 195 A CB -0.855 18.124 19.000 -0.036 0.000 0.819 195 A HN 0.417 nan 8.150 nan 0.000 0.442 196 L N -0.126 121.053 121.223 -0.074 0.000 2.017 196 L HA -0.084 4.233 4.340 -0.040 0.000 0.208 196 L C 2.246 179.052 176.870 -0.108 0.000 1.073 196 L CA 1.701 56.487 54.840 -0.089 0.000 0.745 196 L CB -0.481 41.508 42.059 -0.117 0.000 0.894 196 L HN 0.391 nan 8.230 nan 0.000 0.432 197 L N -0.423 120.701 121.223 -0.164 0.000 2.083 197 L HA -0.223 4.093 4.340 -0.040 0.000 0.209 197 L C 2.651 179.550 176.870 0.048 0.000 1.083 197 L CA 1.631 56.363 54.840 -0.180 0.000 0.752 197 L CB -0.687 41.230 42.059 -0.237 0.000 0.899 197 L HN 0.373 nan 8.230 nan 0.000 0.433 198 K N 0.429 120.919 120.400 0.149 0.000 2.026 198 K HA -0.249 4.048 4.320 -0.040 0.000 0.208 198 K C 2.074 178.770 176.600 0.160 0.000 1.048 198 K CA 1.857 58.287 56.287 0.238 0.000 0.929 198 K CB 0.057 32.633 32.500 0.127 0.000 0.713 198 K HN 0.288 nan 8.250 nan 0.000 0.439 199 E N -0.634 119.608 120.200 0.069 0.000 2.057 199 E HA -0.097 4.230 4.350 -0.040 0.000 0.190 199 E C 1.868 178.480 176.600 0.021 0.000 0.969 199 E CA 0.467 56.894 56.400 0.044 0.000 0.812 199 E CB 0.303 30.016 29.700 0.022 0.000 0.777 199 E HN 0.248 nan 8.360 nan 0.000 0.455 200 Q N 0.033 119.825 119.800 -0.015 0.000 2.425 200 Q HA 0.023 4.339 4.340 -0.040 0.000 0.204 200 Q C 1.520 177.483 176.000 -0.061 0.000 0.933 200 Q CA 0.335 56.118 55.803 -0.033 0.000 0.939 200 Q CB 0.757 29.469 28.738 -0.043 0.000 1.044 200 Q HN 0.276 nan 8.270 nan 0.000 0.513 201 L N -1.922 119.239 121.223 -0.104 0.000 2.919 201 L HA 0.185 4.501 4.340 -0.040 0.000 0.169 201 L C 1.560 178.356 176.870 -0.123 0.000 1.228 201 L CA 0.793 55.516 54.840 -0.196 0.000 0.862 201 L CB -0.678 41.100 42.059 -0.468 0.000 1.313 201 L HN -0.116 nan 8.230 nan 0.000 0.526 202 F N 0.936 120.916 119.950 0.051 0.000 2.051 202 F HA -0.097 4.406 4.527 -0.040 0.000 0.296 202 F C 2.624 178.439 175.800 0.025 0.000 1.122 202 F CA 1.838 59.873 58.000 0.059 0.000 1.201 202 F CB -1.428 37.607 39.000 0.058 0.000 0.978 202 F HN 0.254 nan 8.300 nan 0.000 0.472 203 A N -0.239 122.708 122.820 0.211 0.000 1.877 203 A HA -0.252 4.045 4.320 -0.040 0.000 0.216 203 A C 2.093 179.716 177.584 0.066 0.000 1.186 203 A CA 1.932 54.038 52.037 0.114 0.000 0.620 203 A CB -0.949 18.104 19.000 0.088 0.000 0.822 203 A HN 0.359 nan 8.150 nan 0.000 0.443 204 E N 0.203 120.430 120.200 0.046 0.000 2.097 204 E HA -0.145 4.181 4.350 -0.040 0.000 0.196 204 E C 1.443 178.051 176.600 0.013 0.000 1.000 204 E CA 1.512 57.924 56.400 0.020 0.000 0.804 204 E CB -0.310 29.393 29.700 0.004 0.000 0.740 204 E HN 0.583 nan 8.360 nan 0.000 0.454 205 L N -0.627 120.603 121.223 0.012 0.000 2.667 205 L HA 0.411 4.727 4.340 -0.040 0.000 0.232 205 L C 0.640 177.491 176.870 -0.032 0.000 1.138 205 L CA 0.059 54.888 54.840 -0.018 0.000 0.921 205 L CB -0.120 41.916 42.059 -0.038 0.000 1.180 205 L HN 0.219 nan 8.230 nan 0.000 0.487 206 A N 1.193 124.020 122.820 0.011 0.000 2.687 206 A HA -0.211 4.086 4.320 -0.040 0.000 0.299 206 A C 0.021 177.597 177.584 -0.013 0.000 1.497 206 A CA 0.701 52.743 52.037 0.009 0.000 0.751 206 A CB -2.367 16.626 19.000 -0.012 0.000 1.048 206 A HN 0.406 nan 8.150 nan 0.000 0.464 207 I N 0.338 120.939 120.570 0.050 0.000 2.389 207 I HA 0.344 4.491 4.170 -0.040 0.000 0.288 207 I C 0.394 176.622 176.117 0.185 0.000 0.999 207 I CA -0.821 60.506 61.300 0.046 0.000 1.129 207 I CB 1.456 39.454 38.000 -0.003 0.000 1.288 207 I HN 0.312 nan 8.210 nan 0.000 0.444 208 L N 8.293 129.577 121.223 0.103 0.000 2.410 208 L HA 0.208 4.525 4.340 -0.040 0.000 0.273 208 L C -1.605 175.255 176.870 -0.016 0.000 1.152 208 L CA -1.197 53.679 54.840 0.060 0.000 0.855 208 L CB 0.277 42.400 42.059 0.107 0.000 1.129 208 L HN 0.410 nan 8.230 nan 0.000 0.463 209 P HA 0.066 nan 4.420 nan 0.000 0.257 209 P C 0.783 177.918 177.300 -0.276 0.000 1.241 209 P CA 0.133 62.839 63.100 -0.657 0.000 0.816 209 P CB 0.459 31.389 31.700 -1.284 0.000 1.150 210 E N 1.241 121.368 120.200 -0.121 0.000 2.160 210 E HA -0.160 4.167 4.350 -0.040 0.000 0.195 210 E C 1.181 177.702 176.600 -0.132 0.000 0.991 210 E CA 1.221 57.582 56.400 -0.065 0.000 0.810 210 E CB -0.697 29.015 29.700 0.020 0.000 0.742 210 E HN 0.370 nan 8.360 nan 0.000 0.466 211 N N 0.281 118.858 118.700 -0.205 0.000 2.378 211 N HA -0.022 4.694 4.740 -0.040 0.000 0.243 211 N C -0.677 174.594 175.510 -0.398 0.000 1.137 211 N CA 0.122 52.771 53.050 -0.668 0.000 0.862 211 N CB -0.124 38.135 38.487 -0.379 0.000 1.116 211 N HN 0.037 nan 8.380 nan 0.000 0.499 212 T N -2.872 111.590 114.554 -0.153 0.000 2.926 212 T HA 0.674 5.000 4.350 -0.040 0.000 0.289 212 T C -0.249 174.523 174.700 0.120 0.000 1.054 212 T CA -0.931 61.194 62.100 0.042 0.000 1.015 212 T CB 2.387 71.370 68.868 0.193 0.000 1.167 212 T HN 0.078 nan 8.240 nan 0.000 0.526 213 R N 0.139 120.750 120.500 0.184 0.000 2.837 213 R HA 0.594 4.911 4.340 -0.040 0.000 0.271 213 R C -1.030 175.299 176.300 0.049 0.000 0.993 213 R CA -1.091 55.106 56.100 0.161 0.000 0.931 213 R CB 1.807 32.197 30.300 0.150 0.000 1.206 213 R HN 0.541 nan 8.270 nan 0.000 0.474 214 I N 2.110 122.718 120.570 0.064 0.000 2.355 214 I HA 0.220 4.366 4.170 -0.040 0.000 0.288 214 I C -0.436 175.589 176.117 -0.154 0.000 0.999 214 I CA -0.793 60.520 61.300 0.023 0.000 1.163 214 I CB 0.978 39.088 38.000 0.183 0.000 1.316 214 I HN 0.470 nan 8.210 nan 0.000 0.454 215 N N 5.860 124.352 118.700 -0.347 0.000 2.501 215 N HA 0.125 4.842 4.740 -0.040 0.000 0.245 215 N C -0.429 175.015 175.510 -0.110 0.000 0.974 215 N CA -0.372 52.469 53.050 -0.348 0.000 0.941 215 N CB 1.028 39.164 38.487 -0.586 0.000 1.122 215 N HN 0.436 nan 8.380 nan 0.000 0.507 216 K N 3.538 123.880 120.400 -0.096 0.000 2.220 216 K HA 0.122 4.419 4.320 -0.040 0.000 0.283 216 K C 0.840 177.302 176.600 -0.230 0.000 1.098 216 K CA -0.294 55.846 56.287 -0.245 0.000 0.928 216 K CB 0.189 32.558 32.500 -0.218 0.000 1.214 216 K HN 0.509 nan 8.250 nan 0.000 0.442 217 V N 0.808 120.583 119.914 -0.233 0.000 3.623 217 V HA 0.358 4.454 4.120 -0.040 0.000 0.271 217 V C 0.619 176.609 176.094 -0.173 0.000 1.248 217 V CA 0.426 62.641 62.300 -0.143 0.000 1.156 217 V CB -0.143 31.637 31.823 -0.071 0.000 0.870 217 V HN 0.661 nan 8.190 nan 0.000 0.453 218 G N -0.558 108.072 108.800 -0.282 0.000 2.559 218 G HA2 0.480 4.416 3.960 -0.040 0.000 0.291 218 G HA3 0.480 4.416 3.960 -0.040 0.000 0.291 218 G C -0.438 174.268 174.900 -0.322 0.000 1.424 218 G CA -0.100 44.856 45.100 -0.240 0.000 0.786 218 G HN 0.001 nan 8.290 nan 0.000 0.485 219 E N 0.121 120.200 120.200 -0.203 0.000 2.118 219 E HA -0.056 4.270 4.350 -0.040 0.000 0.195 219 E C 1.137 177.632 176.600 -0.174 0.000 0.992 219 E CA 1.402 57.704 56.400 -0.163 0.000 0.804 219 E CB 0.164 29.812 29.700 -0.086 0.000 0.741 219 E HN 0.344 nan 8.360 nan 0.000 0.458 220 N N -0.625 117.975 118.700 -0.166 0.000 2.365 220 N HA 0.124 4.840 4.740 -0.040 0.000 0.257 220 N C -1.136 174.317 175.510 -0.095 0.000 1.287 220 N CA 0.050 53.063 53.050 -0.062 0.000 0.882 220 N CB 1.398 39.888 38.487 0.005 0.000 1.250 220 N HN -0.119 nan 8.380 nan 0.000 0.507 221 S N 0.307 115.795 115.700 -0.354 0.000 2.647 221 S HA 0.675 5.121 4.470 -0.040 0.000 0.300 221 S C -1.433 172.871 174.600 -0.493 0.000 1.129 221 S CA -0.412 57.641 58.200 -0.245 0.000 1.029 221 S CB 0.398 63.508 63.200 -0.151 0.000 1.007 221 S HN 0.052 nan 8.310 nan 0.000 0.484 222 F N 2.217 122.128 119.950 -0.065 0.000 2.563 222 F HA 0.531 5.033 4.527 -0.042 0.000 0.316 222 F C 0.348 176.101 175.800 -0.078 0.000 1.076 222 F CA -0.768 57.181 58.000 -0.085 0.000 0.921 222 F CB 2.042 40.970 39.000 -0.120 0.000 1.209 222 F HN 0.377 nan 8.300 nan 0.000 0.462 223 Q N 3.150 123.021 119.800 0.119 0.000 2.322 223 Q HA 0.508 4.824 4.340 -0.040 0.000 0.265 223 Q C -1.095 174.950 176.000 0.076 0.000 0.985 223 Q CA -0.811 55.070 55.803 0.130 0.000 0.849 223 Q CB 2.528 31.441 28.738 0.292 0.000 1.274 223 Q HN 0.379 nan 8.270 nan 0.000 0.449 224 I N 2.481 123.051 120.570 0.000 0.000 2.307 224 I HA 0.173 4.319 4.170 -0.040 0.000 0.287 224 I C -0.657 175.629 176.117 0.283 0.000 1.054 224 I CA -0.588 60.706 61.300 -0.009 0.000 1.218 224 I CB -0.272 37.455 38.000 -0.454 0.000 1.398 224 I HN 0.523 nan 8.210 nan 0.000 0.475 225 W N 6.215 127.558 121.300 0.071 0.000 2.419 225 W HA 0.286 4.914 4.660 -0.052 0.000 0.312 225 W C 0.084 176.565 176.519 -0.063 0.000 1.323 225 W CA -0.659 56.719 57.345 0.056 0.000 1.293 225 W CB 0.283 29.826 29.460 0.138 0.000 1.324 225 W HN 0.093 nan 8.180 nan 0.000 0.512 226 V N 4.288 124.181 119.914 -0.035 0.000 2.394 226 V HA 0.509 4.605 4.120 -0.040 0.000 0.282 226 V C 0.538 176.512 176.094 -0.200 0.000 1.031 226 V CA -1.465 60.711 62.300 -0.207 0.000 0.881 226 V CB 0.731 32.145 31.823 -0.682 0.000 0.982 226 V HN 0.564 nan 8.190 nan 0.000 0.451 227 A N 4.839 127.590 122.820 -0.114 0.000 2.484 227 A HA 0.609 4.905 4.320 -0.040 0.000 0.268 227 A C 0.494 178.100 177.584 0.037 0.000 1.114 227 A CA 0.466 52.516 52.037 0.022 0.000 0.780 227 A CB -0.269 18.855 19.000 0.207 0.000 1.061 227 A HN 1.374 nan 8.150 nan 0.000 0.505 228 S N 0.857 116.571 115.700 0.023 0.000 2.565 228 S HA 0.306 4.753 4.470 -0.040 0.000 0.274 228 S C 0.307 174.926 174.600 0.031 0.000 1.144 228 S CA -0.011 58.230 58.200 0.068 0.000 0.849 228 S CB 0.972 64.252 63.200 0.133 0.000 1.103 228 S HN 0.732 nan 8.310 nan 0.000 0.455 229 E N 1.509 121.741 120.200 0.054 0.000 2.047 229 E HA -0.096 4.230 4.350 -0.040 0.000 0.191 229 E C -0.025 176.577 176.600 0.004 0.000 0.987 229 E CA 0.760 57.173 56.400 0.021 0.000 0.799 229 E CB -0.149 29.570 29.700 0.031 0.000 0.752 229 E HN 0.652 nan 8.360 nan 0.000 0.449 230 N N 0.783 119.490 118.700 0.013 0.000 2.356 230 N HA -0.091 4.626 4.740 -0.040 0.000 0.252 230 N C 0.638 176.154 175.510 0.010 0.000 1.241 230 N CA 0.532 53.575 53.050 -0.011 0.000 0.861 230 N CB 1.586 40.036 38.487 -0.060 0.000 1.075 230 N HN 0.149 nan 8.380 nan 0.000 0.461 231 V N -1.201 118.714 119.914 0.002 0.000 3.647 231 V HA 0.260 4.356 4.120 -0.040 0.000 0.279 231 V C 0.480 176.607 176.094 0.054 0.000 1.314 231 V CA 0.705 63.029 62.300 0.039 0.000 1.125 231 V CB -0.469 31.378 31.823 0.039 0.000 0.907 231 V HN 0.377 nan 8.190 nan 0.000 0.434 232 K N 1.073 121.452 120.400 -0.035 0.000 2.350 232 K HA 0.439 4.735 4.320 -0.040 0.000 0.241 232 K C -0.718 175.631 176.600 -0.417 0.000 0.994 232 K CA -0.912 55.311 56.287 -0.107 0.000 0.839 232 K CB 1.273 33.721 32.500 -0.087 0.000 1.244 232 K HN 0.053 nan 8.250 nan 0.000 0.443 233 N N 2.339 120.734 118.700 -0.508 0.000 2.402 233 N HA -0.015 4.701 4.740 -0.040 0.000 0.259 233 N C -0.398 174.804 175.510 -0.514 0.000 1.167 233 N CA 0.326 52.813 53.050 -0.939 0.000 0.949 233 N CB 0.650 38.864 38.487 -0.455 0.000 1.212 233 N HN 0.424 nan 8.380 nan 0.000 0.493 234 Q N 3.202 122.686 119.800 -0.526 0.000 2.188 234 Q HA 0.201 4.517 4.340 -0.040 0.000 0.212 234 Q C 0.265 176.153 176.000 -0.188 0.000 0.846 234 Q CA 0.100 55.746 55.803 -0.262 0.000 0.989 234 Q CB 0.308 28.929 28.738 -0.195 0.000 1.114 234 Q HN 0.762 nan 8.270 nan 0.000 0.488 235 I N -2.438 118.004 120.570 -0.213 0.000 2.900 235 I HA 0.259 4.405 4.170 -0.040 0.000 0.331 235 I C 0.943 177.089 176.117 0.049 0.000 1.427 235 I CA -0.332 60.939 61.300 -0.047 0.000 0.836 235 I CB 0.328 38.333 38.000 0.008 0.000 2.115 235 I HN -0.231 nan 8.210 nan 0.000 0.578 236 T N -2.311 112.246 114.554 0.005 0.000 3.051 236 T HA -0.061 4.266 4.350 -0.040 0.000 0.269 236 T C 1.186 175.918 174.700 0.053 0.000 1.127 236 T CA 1.329 63.455 62.100 0.043 0.000 1.107 236 T CB -0.272 68.604 68.868 0.014 0.000 0.898 236 T HN 0.554 nan 8.240 nan 0.000 0.517 237 E N 1.261 121.488 120.200 0.046 0.000 2.204 237 E HA -0.009 4.318 4.350 -0.040 0.000 0.194 237 E C 1.967 178.586 176.600 0.031 0.000 0.989 237 E CA 1.381 57.801 56.400 0.033 0.000 0.824 237 E CB -0.492 29.225 29.700 0.027 0.000 0.756 237 E HN 0.569 nan 8.360 nan 0.000 0.477 238 T N -1.359 113.235 114.554 0.066 0.000 3.019 238 T HA 0.135 4.461 4.350 -0.040 0.000 0.247 238 T C -0.433 174.180 174.700 -0.145 0.000 0.992 238 T CA -0.008 62.084 62.100 -0.014 0.000 1.036 238 T CB 0.063 68.950 68.868 0.031 0.000 1.063 238 T HN -0.007 nan 8.240 nan 0.000 0.476 239 Y N 2.121 122.377 120.300 -0.073 0.000 2.328 239 Y HA 0.438 4.965 4.550 -0.038 0.000 0.337 239 Y C -2.533 173.331 175.900 -0.061 0.000 1.008 239 Y CA -3.212 54.787 58.100 -0.168 0.000 1.129 239 Y CB 0.649 39.066 38.460 -0.072 0.000 1.185 239 Y HN -0.004 nan 8.280 nan 0.000 0.476 240 P HA 0.060 nan 4.420 nan 0.000 0.269 240 P C -0.759 176.673 177.300 0.220 0.000 1.209 240 P CA -0.002 63.185 63.100 0.145 0.000 0.776 240 P CB 0.653 32.467 31.700 0.190 0.000 0.876 241 S N 1.726 117.523 115.700 0.162 0.000 2.438 241 S HA 0.595 5.041 4.470 -0.040 0.000 0.293 241 S C 0.601 175.297 174.600 0.160 0.000 1.141 241 S CA 0.258 58.552 58.200 0.157 0.000 1.080 241 S CB 0.409 63.664 63.200 0.092 0.000 0.978 241 S HN 0.935 nan 8.310 nan 0.000 0.479 242 G N 2.810 111.723 108.800 0.190 0.000 2.645 242 G HA2 -0.242 3.694 3.960 -0.040 0.000 0.239 242 G HA3 -0.242 3.694 3.960 -0.040 0.000 0.239 242 G C -0.397 174.598 174.900 0.159 0.000 1.331 242 G CA -0.503 44.692 45.100 0.157 0.000 0.890 242 G HN 0.740 nan 8.290 nan 0.000 0.572 243 Q N 0.065 119.934 119.800 0.115 0.000 2.332 243 Q HA 0.536 4.852 4.340 -0.040 0.000 0.263 243 Q C 0.662 176.715 176.000 0.089 0.000 0.979 243 Q CA 0.059 55.920 55.803 0.096 0.000 0.885 243 Q CB 0.340 29.119 28.738 0.068 0.000 1.218 243 Q HN 0.867 nan 8.270 nan 0.000 0.405 244 I N -0.412 120.209 120.570 0.086 0.000 3.002 244 I HA 0.629 4.775 4.170 -0.040 0.000 0.310 244 I C -0.982 175.164 176.117 0.050 0.000 1.087 244 I CA -0.865 60.478 61.300 0.072 0.000 1.017 244 I CB 2.683 40.739 38.000 0.092 0.000 1.226 244 I HN 0.337 nan 8.210 nan 0.000 0.443 245 T N 4.883 119.461 114.554 0.039 0.000 2.797 245 T HA 0.543 4.869 4.350 -0.040 0.000 0.279 245 T C 0.262 174.974 174.700 0.020 0.000 0.991 245 T CA -0.522 61.595 62.100 0.029 0.000 0.979 245 T CB 1.461 70.344 68.868 0.025 0.000 0.943 245 T HN 0.401 nan 8.240 nan 0.000 0.444 246 L N 1.655 122.885 121.223 0.012 0.000 2.464 246 L HA 0.157 4.474 4.340 -0.040 0.000 0.224 246 L C 2.293 179.165 176.870 0.003 0.000 1.219 246 L CA -0.410 54.430 54.840 -0.001 0.000 0.831 246 L CB 0.056 42.105 42.059 -0.018 0.000 1.284 246 L HN 0.843 nan 8.230 nan 0.000 0.522 247 S N -0.134 115.565 115.700 -0.002 0.000 2.399 247 S HA -0.170 4.276 4.470 -0.040 0.000 0.231 247 S C 1.277 175.878 174.600 0.003 0.000 1.022 247 S CA 1.129 59.330 58.200 0.001 0.000 0.983 247 S CB -0.747 62.453 63.200 -0.001 0.000 0.803 247 S HN 0.832 nan 8.310 nan 0.000 0.480 248 N N 2.472 121.173 118.700 0.002 0.000 2.609 248 N HA 0.176 4.893 4.740 -0.040 0.000 0.190 248 N C 0.934 176.448 175.510 0.007 0.000 1.157 248 N CA 0.767 53.819 53.050 0.004 0.000 0.918 248 N CB -0.780 37.709 38.487 0.003 0.000 0.978 248 N HN 0.784 nan 8.380 nan 0.000 0.448 249 A N -2.164 120.661 122.820 0.009 0.000 2.816 249 A HA -0.195 4.101 4.320 -0.040 0.000 0.270 249 A C 0.932 178.523 177.584 0.012 0.000 1.413 249 A CA 1.392 53.435 52.037 0.011 0.000 0.866 249 A CB -1.990 17.015 19.000 0.008 0.000 1.032 249 A HN 0.277 nan 8.150 nan 0.000 0.642 250 V N -1.961 117.963 119.914 0.016 0.000 3.161 250 V HA 0.105 4.201 4.120 -0.040 0.000 0.221 250 V C 1.269 177.382 176.094 0.031 0.000 1.296 250 V CA 1.206 63.518 62.300 0.019 0.000 1.306 250 V CB -0.126 31.707 31.823 0.017 0.000 1.171 250 V HN 0.514 nan 8.190 nan 0.000 0.513 251 T N 3.464 118.045 114.554 0.045 0.000 2.867 251 T HA 0.188 4.514 4.350 -0.040 0.000 0.297 251 T C -0.169 174.574 174.700 0.072 0.000 0.989 251 T CA 0.513 62.664 62.100 0.085 0.000 1.159 251 T CB 0.026 68.947 68.868 0.087 0.000 0.928 251 T HN 0.252 nan 8.240 nan 0.000 0.538 252 K N 2.452 122.905 120.400 0.089 0.000 2.206 252 K HA 0.658 4.954 4.320 -0.040 0.000 0.264 252 K C -0.964 175.691 176.600 0.092 0.000 0.967 252 K CA -0.797 55.529 56.287 0.065 0.000 0.844 252 K CB 1.874 34.396 32.500 0.036 0.000 1.099 252 K HN 0.279 nan 8.250 nan 0.000 0.441 253 V N 1.976 121.918 119.914 0.046 0.000 2.709 253 V HA 0.344 4.441 4.120 -0.040 0.000 0.308 253 V C -0.861 175.229 176.094 -0.006 0.000 1.062 253 V CA -0.824 61.473 62.300 -0.005 0.000 0.901 253 V CB 1.934 33.681 31.823 -0.126 0.000 1.003 253 V HN 0.828 nan 8.190 nan 0.000 0.425 254 E N 2.843 123.027 120.200 -0.026 0.000 2.263 254 E HA 0.518 4.844 4.350 -0.040 0.000 0.268 254 E C -1.789 174.828 176.600 0.028 0.000 0.884 254 E CA -0.624 55.817 56.400 0.068 0.000 0.766 254 E CB 1.524 31.295 29.700 0.118 0.000 1.196 254 E HN 0.498 nan 8.360 nan 0.000 0.416 255 F N 4.573 124.632 119.950 0.181 0.000 2.445 255 F HA 0.337 4.839 4.527 -0.042 0.000 0.359 255 F C 0.293 176.214 175.800 0.201 0.000 1.101 255 F CA -0.158 57.947 58.000 0.175 0.000 1.177 255 F CB 0.623 39.761 39.000 0.229 0.000 1.110 255 F HN 0.324 nan 8.300 nan 0.000 0.522 256 I N 4.959 125.707 120.570 0.296 0.000 2.355 256 I HA 0.268 4.414 4.170 -0.040 0.000 0.288 256 I C -0.606 175.578 176.117 0.112 0.000 0.999 256 I CA -0.595 60.874 61.300 0.282 0.000 1.163 256 I CB 0.976 39.146 38.000 0.283 0.000 1.316 256 I HN 0.338 nan 8.210 nan 0.000 0.454 257 F N 2.998 122.994 119.950 0.076 0.000 2.378 257 F HA 0.591 5.094 4.527 -0.040 0.000 0.325 257 F C 1.326 176.996 175.800 -0.217 0.000 1.097 257 F CA -0.046 57.917 58.000 -0.060 0.000 1.079 257 F CB 1.429 40.392 39.000 -0.062 0.000 1.240 257 F HN 0.651 nan 8.300 nan 0.000 0.519 258 G N 0.984 109.664 108.800 -0.200 0.000 2.154 258 G HA2 -0.213 3.723 3.960 -0.040 0.000 0.186 258 G HA3 -0.213 3.723 3.960 -0.040 0.000 0.186 258 G C -0.459 173.801 174.900 -1.066 0.000 1.000 258 G CA -0.410 44.433 45.100 -0.428 0.000 0.664 258 G HN 0.659 nan 8.290 nan 0.000 0.513 259 D N 0.947 120.652 120.400 -1.158 0.000 2.424 259 D HA 0.357 4.973 4.640 -0.040 0.000 0.244 259 D C 1.402 177.345 176.300 -0.595 0.000 1.134 259 D CA 0.362 53.647 54.000 -1.193 0.000 0.881 259 D CB 0.024 40.408 40.800 -0.694 0.000 1.191 259 D HN 0.400 nan 8.370 nan 0.000 0.445 260 H N 1.330 120.285 119.070 -0.191 0.000 2.822 260 H HA -0.212 4.328 4.556 -0.026 0.000 0.295 260 H C 1.513 176.785 175.328 -0.094 0.000 1.151 260 H CA 0.871 56.877 56.048 -0.070 0.000 1.151 260 H CB -1.850 27.900 29.762 -0.019 0.000 1.343 260 H HN 0.334 nan 8.280 nan 0.000 0.382 261 S N 0.044 115.692 115.700 -0.085 0.000 2.387 261 S HA -0.236 4.210 4.470 -0.040 0.000 0.230 261 S C 2.239 176.829 174.600 -0.016 0.000 1.035 261 S CA 1.820 59.985 58.200 -0.059 0.000 1.014 261 S CB -0.042 63.106 63.200 -0.087 0.000 0.836 261 S HN 0.691 nan 8.310 nan 0.000 0.466 262 R N 0.281 120.778 120.500 -0.005 0.000 2.073 262 R HA -0.115 4.201 4.340 -0.040 0.000 0.234 262 R C 1.974 178.266 176.300 -0.013 0.000 1.134 262 R CA 1.979 58.075 56.100 -0.005 0.000 0.952 262 R CB -0.319 29.983 30.300 0.004 0.000 0.850 262 R HN 0.363 nan 8.270 nan 0.000 0.433 263 E N 0.031 120.222 120.200 -0.016 0.000 2.107 263 E HA -0.097 4.229 4.350 -0.040 0.000 0.191 263 E C 1.981 178.515 176.600 -0.111 0.000 0.982 263 E CA 1.140 57.496 56.400 -0.074 0.000 0.809 263 E CB -0.061 29.558 29.700 -0.136 0.000 0.756 263 E HN 0.261 nan 8.360 nan 0.000 0.459 264 M N 0.152 119.715 119.600 -0.061 0.000 2.108 264 M HA -0.133 4.324 4.480 -0.040 0.000 0.261 264 M C 2.282 178.570 176.300 -0.020 0.000 1.066 264 M CA 1.462 56.742 55.300 -0.032 0.000 1.107 264 M CB -0.838 31.809 32.600 0.079 0.000 1.356 264 M HN 0.092 nan 8.290 nan 0.000 0.406 265 R N 0.578 121.067 120.500 -0.019 0.000 2.081 265 R HA -0.131 4.185 4.340 -0.040 0.000 0.235 265 R C 2.187 178.442 176.300 -0.075 0.000 1.131 265 R CA 1.319 57.401 56.100 -0.030 0.000 0.960 265 R CB -0.263 30.018 30.300 -0.031 0.000 0.856 265 R HN 0.331 nan 8.270 nan 0.000 0.436 266 L N 0.227 121.399 121.223 -0.085 0.000 2.027 266 L HA -0.154 4.162 4.340 -0.040 0.000 0.206 266 L C 2.523 179.342 176.870 -0.085 0.000 1.074 266 L CA 0.944 55.708 54.840 -0.127 0.000 0.745 266 L CB -0.362 41.689 42.059 -0.013 0.000 0.898 266 L HN 0.071 nan 8.230 nan 0.000 0.433 267 V N 0.169 120.045 119.914 -0.063 0.000 2.287 267 V HA -0.344 3.753 4.120 -0.040 0.000 0.248 267 V C 2.747 178.826 176.094 -0.025 0.000 1.053 267 V CA 1.996 64.245 62.300 -0.085 0.000 1.027 267 V CB -0.926 30.662 31.823 -0.391 0.000 0.646 267 V HN 0.508 nan 8.190 nan 0.000 0.447 268 A N 0.562 123.379 122.820 -0.006 0.000 1.933 268 A HA -0.208 4.088 4.320 -0.040 0.000 0.218 268 A C 2.546 180.141 177.584 0.017 0.000 1.175 268 A CA 2.282 54.368 52.037 0.082 0.000 0.628 268 A CB -0.757 18.312 19.000 0.114 0.000 0.814 268 A HN 0.705 nan 8.150 nan 0.000 0.444 269 S N -1.327 114.320 115.700 -0.089 0.000 2.382 269 S HA -0.187 4.260 4.470 -0.040 0.000 0.228 269 S C 1.868 176.370 174.600 -0.164 0.000 1.027 269 S CA 1.498 59.593 58.200 -0.175 0.000 0.991 269 S CB -0.765 62.247 63.200 -0.313 0.000 0.823 269 S HN 0.524 nan 8.310 nan 0.000 0.469 270 Y N 1.915 122.214 120.300 -0.002 0.000 2.286 270 Y HA 0.274 4.792 4.550 -0.054 0.000 0.293 270 Y C 2.305 178.204 175.900 -0.003 0.000 1.124 270 Y CA 0.068 58.177 58.100 0.015 0.000 1.178 270 Y CB -0.655 37.827 38.460 0.036 0.000 1.010 270 Y HN 0.197 nan 8.280 nan 0.000 0.536 271 L N -0.349 120.966 121.223 0.154 0.000 2.079 271 L HA -0.251 4.065 4.340 -0.040 0.000 0.210 271 L C 2.421 179.351 176.870 0.099 0.000 1.081 271 L CA 1.520 56.436 54.840 0.126 0.000 0.752 271 L CB -0.455 41.707 42.059 0.173 0.000 0.896 271 L HN 0.065 nan 8.230 nan 0.000 0.433 272 K N 0.158 120.591 120.400 0.054 0.000 2.097 272 K HA -0.166 4.130 4.320 -0.040 0.000 0.206 272 K C 2.057 178.625 176.600 -0.053 0.000 1.049 272 K CA 1.208 57.502 56.287 0.011 0.000 0.933 272 K CB -0.007 32.484 32.500 -0.015 0.000 0.717 272 K HN 0.171 nan 8.250 nan 0.000 0.442 273 E N -0.191 119.922 120.200 -0.146 0.000 2.072 273 E HA -0.103 4.223 4.350 -0.040 0.000 0.191 273 E C 1.960 178.454 176.600 -0.176 0.000 0.985 273 E CA 1.254 57.407 56.400 -0.411 0.000 0.801 273 E CB -0.355 28.691 29.700 -1.089 0.000 0.750 273 E HN 0.376 nan 8.360 nan 0.000 0.452 274 A N 1.202 124.055 122.820 0.055 0.000 2.019 274 A HA -0.219 4.077 4.320 -0.040 0.000 0.219 274 A C 2.123 179.942 177.584 0.391 0.000 1.164 274 A CA 1.532 53.769 52.037 0.332 0.000 0.644 274 A CB -0.516 18.533 19.000 0.082 0.000 0.805 274 A HN 0.238 nan 8.150 nan 0.000 0.449 275 Q N 0.024 119.948 119.800 0.206 0.000 2.181 275 Q HA -0.197 4.119 4.340 -0.040 0.000 0.205 275 Q C 1.618 177.663 176.000 0.076 0.000 0.980 275 Q CA 1.729 57.636 55.803 0.173 0.000 0.862 275 Q CB -0.119 28.676 28.738 0.096 0.000 0.905 275 Q HN 0.711 nan 8.270 nan 0.000 0.429 276 K N -0.805 119.551 120.400 -0.073 0.000 2.362 276 K HA -0.111 4.185 4.320 -0.040 0.000 0.200 276 K C 0.509 176.811 176.600 -0.496 0.000 1.046 276 K CA 0.772 56.829 56.287 -0.384 0.000 0.952 276 K CB 0.202 32.280 32.500 -0.705 0.000 0.753 276 K HN 0.196 nan 8.250 nan 0.000 0.466 277 F N 0.097 120.169 119.950 0.203 0.000 2.724 277 F HA 0.324 4.826 4.527 -0.041 0.000 0.310 277 F C 0.614 176.506 175.800 0.152 0.000 1.107 277 F CA -0.956 57.174 58.000 0.216 0.000 1.218 277 F CB 0.146 39.339 39.000 0.322 0.000 1.042 277 F HN -0.182 nan 8.300 nan 0.000 0.540 278 A N 0.605 123.562 122.820 0.229 0.000 2.507 278 A HA 0.466 4.763 4.320 -0.040 0.000 0.235 278 A C 1.552 179.073 177.584 -0.106 0.000 1.070 278 A CA 0.559 52.573 52.037 -0.038 0.000 0.768 278 A CB 0.259 19.306 19.000 0.080 0.000 1.011 278 A HN 0.414 nan 8.150 nan 0.000 0.502 279 A N 1.629 124.314 122.820 -0.224 0.000 2.123 279 A HA 0.284 4.580 4.320 -0.040 0.000 0.214 279 A C 0.639 178.183 177.584 -0.067 0.000 1.152 279 A CA 1.235 53.193 52.037 -0.131 0.000 0.728 279 A CB -0.628 18.275 19.000 -0.162 0.000 0.814 279 A HN 1.276 nan 8.150 nan 0.000 0.464 280 N N -3.139 115.529 118.700 -0.053 0.000 3.185 280 N HA 0.194 4.910 4.740 -0.040 0.000 0.238 280 N C -0.836 174.670 175.510 -0.006 0.000 1.451 280 N CA -0.318 52.717 53.050 -0.025 0.000 0.888 280 N CB 0.078 38.549 38.487 -0.026 0.000 1.413 280 N HN -0.219 nan 8.380 nan 0.000 0.511 281 D N -0.427 119.971 120.400 -0.002 0.000 2.182 281 D HA -0.098 4.518 4.640 -0.040 0.000 0.201 281 D C 1.027 177.336 176.300 0.015 0.000 0.986 281 D CA 1.772 55.775 54.000 0.006 0.000 0.847 281 D CB -0.375 40.425 40.800 -0.000 0.000 0.942 281 D HN 0.682 nan 8.370 nan 0.000 0.467 282 T N 0.827 115.388 114.554 0.012 0.000 2.777 282 T HA -0.133 4.194 4.350 -0.040 0.000 0.266 282 T C 1.949 176.681 174.700 0.053 0.000 1.040 282 T CA 0.928 63.041 62.100 0.021 0.000 1.141 282 T CB -0.097 68.777 68.868 0.011 0.000 0.868 282 T HN 0.258 nan 8.240 nan 0.000 0.444 283 Q N 0.559 120.397 119.800 0.063 0.000 2.119 283 Q HA -0.057 4.260 4.340 -0.040 0.000 0.201 283 Q C 2.398 178.485 176.000 0.145 0.000 0.972 283 Q CA 1.089 56.966 55.803 0.123 0.000 0.847 283 Q CB -0.091 28.690 28.738 0.072 0.000 0.903 283 Q HN 0.478 nan 8.270 nan 0.000 0.433 284 K N 0.351 120.809 120.400 0.096 0.000 2.025 284 K HA -0.101 4.195 4.320 -0.040 0.000 0.207 284 K C 2.125 178.771 176.600 0.077 0.000 1.049 284 K CA 1.137 57.481 56.287 0.095 0.000 0.933 284 K CB -0.156 32.377 32.500 0.055 0.000 0.714 284 K HN 0.111 nan 8.250 nan 0.000 0.438 285 A N 1.605 124.453 122.820 0.047 0.000 1.902 285 A HA -0.195 4.101 4.320 -0.040 0.000 0.217 285 A C 2.126 179.714 177.584 0.007 0.000 1.181 285 A CA 1.518 53.569 52.037 0.023 0.000 0.623 285 A CB -0.508 18.496 19.000 0.007 0.000 0.818 285 A HN 0.323 nan 8.150 nan 0.000 0.443 286 M N -0.988 118.621 119.600 0.015 0.000 2.080 286 M HA -0.187 4.270 4.480 -0.040 0.000 0.260 286 M C 1.813 178.082 176.300 -0.051 0.000 1.068 286 M CA 1.846 57.111 55.300 -0.057 0.000 1.109 286 M CB -0.248 32.377 32.600 0.042 0.000 1.342 286 M HN 0.327 nan 8.290 nan 0.000 0.405 287 L N 0.611 121.919 121.223 0.142 0.000 2.083 287 L HA -0.213 4.103 4.340 -0.040 0.000 0.209 287 L C 2.544 179.531 176.870 0.195 0.000 1.083 287 L CA 1.782 56.779 54.840 0.263 0.000 0.752 287 L CB -1.222 40.994 42.059 0.261 0.000 0.899 287 L HN 0.419 nan 8.230 nan 0.000 0.433 288 Q N -0.381 119.484 119.800 0.107 0.000 2.084 288 Q HA -0.193 4.124 4.340 -0.040 0.000 0.202 288 Q C 2.112 178.155 176.000 0.072 0.000 0.978 288 Q CA 1.581 57.434 55.803 0.084 0.000 0.844 288 Q CB -0.061 28.706 28.738 0.048 0.000 0.898 288 Q HN 0.407 nan 8.270 nan 0.000 0.426 289 E N -0.905 119.297 120.200 0.004 0.000 2.072 289 E HA -0.163 4.163 4.350 -0.040 0.000 0.191 289 E C 1.886 178.500 176.600 0.022 0.000 0.985 289 E CA 0.912 57.287 56.400 -0.041 0.000 0.801 289 E CB -0.355 29.249 29.700 -0.161 0.000 0.750 289 E HN 0.447 nan 8.360 nan 0.000 0.452 290 Y N 1.058 121.388 120.300 0.049 0.000 2.128 290 Y HA -0.171 4.360 4.550 -0.032 0.000 0.284 290 Y C 2.416 178.416 175.900 0.167 0.000 1.154 290 Y CA 0.684 58.834 58.100 0.083 0.000 1.149 290 Y CB -0.713 37.871 38.460 0.206 0.000 0.976 290 Y HN 0.004 nan 8.280 nan 0.000 0.505 291 I N -0.064 120.726 120.570 0.367 0.000 2.163 291 I HA -0.367 3.779 4.170 -0.040 0.000 0.243 291 I C 1.946 178.190 176.117 0.211 0.000 1.085 291 I CA 1.463 62.942 61.300 0.298 0.000 1.347 291 I CB -0.429 37.690 38.000 0.198 0.000 1.044 291 I HN 0.219 nan 8.210 nan 0.000 0.408 292 N N -0.062 118.728 118.700 0.151 0.000 2.149 292 N HA -0.255 4.462 4.740 -0.040 0.000 0.188 292 N C 1.813 177.400 175.510 0.127 0.000 1.019 292 N CA 1.443 54.560 53.050 0.112 0.000 0.857 292 N CB -0.644 37.891 38.487 0.080 0.000 0.997 292 N HN 0.475 nan 8.380 nan 0.000 0.426 293 H N -0.107 118.964 119.070 0.001 0.000 2.326 293 H HA -0.004 4.529 4.556 -0.038 0.000 0.301 293 H C 1.373 176.663 175.328 -0.063 0.000 1.081 293 H CA 1.596 57.592 56.048 -0.087 0.000 1.334 293 H CB -0.374 29.251 29.762 -0.228 0.000 1.385 293 H HN 0.100 nan 8.280 nan 0.000 0.504 294 F N -0.895 119.096 119.950 0.069 0.000 2.416 294 F HA 0.033 4.548 4.527 -0.020 0.000 0.296 294 F C 2.484 178.293 175.800 0.016 0.000 1.099 294 F CA 0.522 58.516 58.000 -0.009 0.000 1.427 294 F CB -0.392 38.660 39.000 0.086 0.000 1.079 294 F HN 0.060 nan 8.300 nan 0.000 0.536 295 V N -0.321 119.707 119.914 0.189 0.000 2.302 295 V HA -0.193 3.903 4.120 -0.040 0.000 0.243 295 V C 2.492 178.626 176.094 0.067 0.000 1.036 295 V CA 2.327 64.695 62.300 0.112 0.000 1.020 295 V CB -0.969 30.908 31.823 0.090 0.000 0.657 295 V HN 0.479 nan 8.190 nan 0.000 0.453 296 T N -2.960 111.627 114.554 0.055 0.000 3.009 296 T HA 0.263 4.589 4.350 -0.040 0.000 0.258 296 T C 1.599 176.355 174.700 0.093 0.000 1.063 296 T CA 1.242 63.355 62.100 0.023 0.000 1.139 296 T CB 0.641 69.511 68.868 0.003 0.000 0.890 296 T HN 1.023 nan 8.240 nan 0.000 0.471 297 G N 0.961 109.803 108.800 0.070 0.000 2.175 297 G HA2 -0.242 3.694 3.960 -0.040 0.000 0.244 297 G HA3 -0.242 3.694 3.960 -0.040 0.000 0.244 297 G C 0.242 175.167 174.900 0.042 0.000 0.982 297 G CA 0.315 45.440 45.100 0.040 0.000 0.641 297 G HN 1.029 nan 8.290 nan 0.000 0.527 298 S N 1.004 116.777 115.700 0.121 0.000 2.466 298 S HA 0.456 4.902 4.470 -0.040 0.000 0.286 298 S C 1.925 176.768 174.600 0.406 0.000 1.221 298 S CA 0.902 59.253 58.200 0.253 0.000 1.091 298 S CB 0.556 63.881 63.200 0.209 0.000 0.956 298 S HN 1.384 nan 8.310 nan 0.000 0.501 299 S N 4.283 120.234 115.700 0.418 0.000 2.406 299 S HA -0.149 4.297 4.470 -0.040 0.000 0.228 299 S C 1.753 176.447 174.600 0.157 0.000 1.020 299 S CA 0.871 59.278 58.200 0.344 0.000 0.965 299 S CB -0.529 62.847 63.200 0.293 0.000 0.798 299 S HN 0.762 nan 8.310 nan 0.000 0.488 300 Q N 2.383 122.265 119.800 0.137 0.000 2.124 300 Q HA 0.082 4.398 4.340 -0.040 0.000 0.202 300 Q C 2.106 178.094 176.000 -0.020 0.000 0.977 300 Q CA 1.801 57.614 55.803 0.017 0.000 0.850 300 Q CB -1.040 27.717 28.738 0.032 0.000 0.901 300 Q HN 0.647 nan 8.270 nan 0.000 0.429 301 A N -0.038 122.811 122.820 0.048 0.000 1.940 301 A HA -0.251 4.045 4.320 -0.040 0.000 0.219 301 A C 2.151 179.671 177.584 -0.107 0.000 1.176 301 A CA 1.753 53.794 52.037 0.007 0.000 0.631 301 A CB -1.073 17.987 19.000 0.099 0.000 0.814 301 A HN 0.699 nan 8.150 nan 0.000 0.446 302 H N -0.000 118.877 119.070 -0.322 0.000 2.357 302 H HA -0.097 4.436 4.556 -0.038 0.000 0.301 302 H C 2.089 177.286 175.328 -0.219 0.000 1.082 302 H CA 1.897 57.672 56.048 -0.454 0.000 1.342 302 H CB -0.093 29.140 29.762 -0.881 0.000 1.389 302 H HN 0.584 nan 8.280 nan 0.000 0.511 303 K N 0.426 120.705 120.400 -0.201 0.000 2.097 303 K HA -0.128 4.168 4.320 -0.040 0.000 0.206 303 K C 1.983 178.432 176.600 -0.252 0.000 1.049 303 K CA 1.479 57.528 56.287 -0.396 0.000 0.933 303 K CB 0.160 32.263 32.500 -0.660 0.000 0.717 303 K HN 0.234 nan 8.250 nan 0.000 0.442 304 E N 0.423 120.498 120.200 -0.208 0.000 2.110 304 E HA -0.168 4.158 4.350 -0.040 0.000 0.193 304 E C 1.974 178.456 176.600 -0.197 0.000 0.988 304 E CA 1.156 57.461 56.400 -0.158 0.000 0.804 304 E CB -0.230 29.401 29.700 -0.115 0.000 0.745 304 E HN 0.469 nan 8.360 nan 0.000 0.458 305 A N 1.584 124.200 122.820 -0.340 0.000 1.902 305 A HA -0.207 4.089 4.320 -0.040 0.000 0.217 305 A C 2.126 179.509 177.584 -0.336 0.000 1.181 305 A CA 1.267 52.983 52.037 -0.533 0.000 0.623 305 A CB -0.300 17.993 19.000 -1.179 0.000 0.818 305 A HN 0.096 nan 8.150 nan 0.000 0.443 306 Q N 0.207 119.861 119.800 -0.244 0.000 2.124 306 Q HA -0.135 4.182 4.340 -0.040 0.000 0.202 306 Q C 1.925 178.025 176.000 0.168 0.000 0.977 306 Q CA 1.612 57.459 55.803 0.073 0.000 0.850 306 Q CB -0.420 28.429 28.738 0.185 0.000 0.901 306 Q HN 0.727 nan 8.270 nan 0.000 0.429 307 K N 0.409 120.836 120.400 0.045 0.000 2.057 307 K HA -0.072 4.224 4.320 -0.040 0.000 0.207 307 K C 2.307 178.927 176.600 0.033 0.000 1.049 307 K CA 0.866 57.175 56.287 0.037 0.000 0.931 307 K CB -0.175 32.318 32.500 -0.012 0.000 0.714 307 K HN 0.142 nan 8.250 nan 0.000 0.440 308 L N -0.605 120.628 121.223 0.017 0.000 2.056 308 L HA -0.164 4.153 4.340 -0.040 0.000 0.207 308 L C 2.426 179.348 176.870 0.087 0.000 1.078 308 L CA 0.979 55.833 54.840 0.023 0.000 0.749 308 L CB -0.455 41.600 42.059 -0.007 0.000 0.901 308 L HN 0.331 nan 8.230 nan 0.000 0.433 309 W N 0.450 121.710 121.300 -0.066 0.000 2.335 309 W HA -0.208 4.434 4.660 -0.031 0.000 0.311 309 W C 2.242 178.762 176.519 0.001 0.000 1.213 309 W CA 1.601 58.935 57.345 -0.017 0.000 1.274 309 W CB -0.491 28.968 29.460 -0.001 0.000 1.148 309 W HN -0.173 nan 8.180 nan 0.000 0.498 310 V N 1.367 121.226 119.914 -0.092 0.000 2.594 310 V HA -0.286 3.810 4.120 -0.040 0.000 0.253 310 V C 2.127 178.081 176.094 -0.233 0.000 1.069 310 V CA 2.162 64.291 62.300 -0.285 0.000 1.082 310 V CB -0.777 30.986 31.823 -0.099 0.000 0.680 310 V HN 0.183 nan 8.190 nan 0.000 0.469 311 K N -0.220 120.103 120.400 -0.129 0.000 2.459 311 K HA -0.001 4.295 4.320 -0.040 0.000 0.193 311 K C 0.436 176.973 176.600 -0.106 0.000 1.030 311 K CA 0.177 56.403 56.287 -0.101 0.000 1.026 311 K CB -0.015 32.453 32.500 -0.053 0.000 0.809 311 K HN 0.360 nan 8.250 nan 0.000 0.504 312 D N 1.773 122.093 120.400 -0.134 0.000 2.422 312 D HA 0.055 4.671 4.640 -0.040 0.000 0.227 312 D C -0.454 175.754 176.300 -0.154 0.000 1.190 312 D CA -0.271 53.666 54.000 -0.105 0.000 0.905 312 D CB 0.307 41.086 40.800 -0.034 0.000 1.034 312 D HN -0.114 nan 8.370 nan 0.000 0.507 313 I N 2.377 122.877 120.570 -0.117 0.000 2.496 313 I HA 0.032 4.178 4.170 -0.040 0.000 0.285 313 I C 0.881 176.940 176.117 -0.097 0.000 1.080 313 I CA -0.361 60.866 61.300 -0.121 0.000 1.404 313 I CB 0.263 38.208 38.000 -0.092 0.000 1.403 313 I HN 0.393 nan 8.210 nan 0.000 0.539 314 S N 5.443 121.078 115.700 -0.109 0.000 3.280 314 S HA -0.119 4.327 4.470 -0.040 0.000 0.349 314 S C -1.958 172.607 174.600 -0.058 0.000 0.936 314 S CA -0.291 57.857 58.200 -0.086 0.000 1.301 314 S CB -1.622 61.534 63.200 -0.073 0.000 0.907 314 S HN 0.545 nan 8.310 nan 0.000 0.516 315 P HA 0.262 nan 4.420 nan 0.000 0.274 315 P C 1.020 178.315 177.300 -0.008 0.000 1.237 315 P CA -0.569 62.520 63.100 -0.018 0.000 0.793 315 P CB 0.777 32.492 31.700 0.025 0.000 0.977 316 V N 0.733 120.640 119.914 -0.012 0.000 2.453 316 V HA -0.072 4.025 4.120 -0.040 0.000 0.247 316 V C 1.232 177.348 176.094 0.037 0.000 1.048 316 V CA 1.434 63.732 62.300 -0.004 0.000 1.049 316 V CB -0.405 31.407 31.823 -0.018 0.000 0.672 316 V HN 0.426 nan 8.190 nan 0.000 0.457 317 I N 1.502 122.120 120.570 0.080 0.000 2.371 317 I HA 0.402 4.548 4.170 -0.040 0.000 0.282 317 I C -0.198 176.061 176.117 0.237 0.000 1.031 317 I CA -0.654 60.757 61.300 0.185 0.000 1.180 317 I CB 0.821 39.031 38.000 0.349 0.000 1.336 317 I HN 0.193 nan 8.210 nan 0.000 0.467 318 E N 5.186 125.501 120.200 0.192 0.000 2.249 318 E HA 0.562 4.888 4.350 -0.040 0.000 0.280 318 E C -0.364 176.387 176.600 0.251 0.000 1.016 318 E CA -0.181 56.370 56.400 0.251 0.000 0.830 318 E CB 1.070 30.891 29.700 0.202 0.000 1.081 318 E HN 0.706 nan 8.360 nan 0.000 0.395 319 T N 1.820 116.560 114.554 0.310 0.000 2.896 319 T HA 0.597 4.924 4.350 -0.040 0.000 0.297 319 T C -0.803 173.838 174.700 -0.099 0.000 1.108 319 T CA -1.069 61.091 62.100 0.100 0.000 1.004 319 T CB 1.292 70.200 68.868 0.068 0.000 1.159 319 T HN 0.409 nan 8.240 nan 0.000 0.499 320 N N 0.873 119.395 118.700 -0.297 0.000 2.521 320 N HA 0.466 5.183 4.740 -0.040 0.000 0.269 320 N C -2.065 173.145 175.510 -0.498 0.000 1.079 320 N CA -0.491 52.236 53.050 -0.538 0.000 0.980 320 N CB 2.704 40.786 38.487 -0.674 0.000 1.667 320 N HN 0.902 nan 8.380 nan 0.000 0.498 321 I N 1.959 122.199 120.570 -0.550 0.000 2.802 321 I HA 0.751 4.897 4.170 -0.040 0.000 0.298 321 I C -0.076 175.877 176.117 -0.273 0.000 1.176 321 I CA 0.016 60.974 61.300 -0.571 0.000 1.025 321 I CB 1.887 39.529 38.000 -0.598 0.000 1.243 321 I HN 0.790 nan 8.210 nan 0.000 0.424 322 G N 4.429 112.923 108.800 -0.510 0.000 2.315 322 G HA2 0.019 3.955 3.960 -0.040 0.000 0.296 322 G HA3 0.019 3.955 3.960 -0.040 0.000 0.296 322 G C -1.465 173.071 174.900 -0.608 0.000 1.289 322 G CA -0.906 44.032 45.100 -0.270 0.000 0.996 322 G HN 0.418 nan 8.290 nan 0.000 0.487 323 F N 2.055 121.938 119.950 -0.113 0.000 2.451 323 F HA 0.412 4.910 4.527 -0.047 0.000 0.356 323 F C 1.651 177.346 175.800 -0.175 0.000 1.178 323 F CA -0.765 57.191 58.000 -0.074 0.000 1.210 323 F CB 0.328 39.364 39.000 0.060 0.000 1.504 323 F HN 0.263 nan 8.300 nan 0.000 0.598 324 I N -0.380 120.130 120.570 -0.100 0.000 2.522 324 I HA 0.024 4.170 4.170 -0.040 0.000 0.240 324 I C 1.159 177.209 176.117 -0.111 0.000 1.078 324 I CA 0.732 61.962 61.300 -0.118 0.000 1.422 324 I CB -0.514 37.413 38.000 -0.122 0.000 1.188 324 I HN 0.222 nan 8.210 nan 0.000 0.442 325 E N 2.028 122.153 120.200 -0.125 0.000 2.301 325 E HA 0.230 4.556 4.350 -0.040 0.000 0.275 325 E C 0.295 176.714 176.600 -0.301 0.000 1.030 325 E CA 0.066 56.354 56.400 -0.186 0.000 0.852 325 E CB 1.170 30.720 29.700 -0.250 0.000 1.060 325 E HN 0.265 nan 8.360 nan 0.000 0.401 326 T N -0.737 113.670 114.554 -0.245 0.000 3.374 326 T HA 0.211 4.537 4.350 -0.040 0.000 0.267 326 T C 0.544 175.129 174.700 -0.191 0.000 0.996 326 T CA -0.528 61.431 62.100 -0.236 0.000 0.977 326 T CB -0.790 67.991 68.868 -0.146 0.000 1.149 326 T HN 0.516 nan 8.240 nan 0.000 0.517 327 Y N -0.497 119.747 120.300 -0.094 0.000 2.462 327 Y HA 0.502 5.031 4.550 -0.035 0.000 0.253 327 Y C 2.213 178.042 175.900 -0.119 0.000 1.095 327 Y CA -0.879 57.165 58.100 -0.093 0.000 1.283 327 Y CB -0.004 38.426 38.460 -0.050 0.000 1.138 327 Y HN 0.054 nan 8.280 nan 0.000 0.522 328 R N 1.041 121.435 120.500 -0.177 0.000 2.119 328 R HA -0.003 4.313 4.340 -0.040 0.000 0.222 328 R C 0.629 176.783 176.300 -0.244 0.000 1.088 328 R CA 0.500 56.555 56.100 -0.074 0.000 0.984 328 R CB 0.018 30.322 30.300 0.006 0.000 0.884 328 R HN 0.284 nan 8.270 nan 0.000 0.447 329 E N 1.920 121.756 120.200 -0.607 0.000 2.324 329 E HA 0.018 4.344 4.350 -0.040 0.000 0.271 329 E C -1.895 174.416 176.600 -0.481 0.000 1.028 329 E CA -2.054 53.814 56.400 -0.886 0.000 0.890 329 E CB 1.327 30.236 29.700 -1.317 0.000 1.004 329 E HN -0.122 nan 8.360 nan 0.000 0.431 330 P HA -0.218 nan 4.420 nan 0.000 0.215 330 P C 1.338 178.454 177.300 -0.306 0.000 1.163 330 P CA 2.158 64.883 63.100 -0.625 0.000 0.894 330 P CB 0.043 30.879 31.700 -1.441 0.000 0.791 331 S N -1.891 113.764 115.700 -0.074 0.000 2.481 331 S HA 0.118 4.564 4.470 -0.040 0.000 0.231 331 S C 1.563 176.187 174.600 0.040 0.000 0.996 331 S CA 0.730 59.041 58.200 0.185 0.000 0.942 331 S CB -1.411 61.954 63.200 0.276 0.000 0.768 331 S HN 0.353 nan 8.310 nan 0.000 0.520 332 G N 1.636 110.391 108.800 -0.075 0.000 2.182 332 G HA2 -0.229 3.707 3.960 -0.040 0.000 0.248 332 G HA3 -0.229 3.707 3.960 -0.040 0.000 0.248 332 G C 0.370 175.218 174.900 -0.086 0.000 1.042 332 G CA 0.437 45.485 45.100 -0.086 0.000 0.775 332 G HN 1.176 nan 8.290 nan 0.000 0.501 333 I N -3.518 116.979 120.570 -0.121 0.000 4.456 333 I HA 0.523 4.669 4.170 -0.040 0.000 0.329 333 I C 0.782 176.790 176.117 -0.181 0.000 1.313 333 I CA -0.379 60.845 61.300 -0.127 0.000 1.205 333 I CB 0.333 38.264 38.000 -0.115 0.000 1.179 333 I HN 0.069 nan 8.210 nan 0.000 0.419 334 I N 2.841 123.273 120.570 -0.229 0.000 2.385 334 I HA 0.519 4.665 4.170 -0.040 0.000 0.294 334 I C 0.582 176.576 176.117 -0.204 0.000 0.988 334 I CA -0.615 60.558 61.300 -0.212 0.000 1.265 334 I CB 1.481 39.362 38.000 -0.199 0.000 1.388 334 I HN 0.109 nan 8.210 nan 0.000 0.480 335 G N 3.904 112.693 108.800 -0.018 0.000 2.389 335 G HA2 0.330 4.267 3.960 -0.040 0.000 0.317 335 G HA3 0.330 4.267 3.960 -0.040 0.000 0.317 335 G C -0.855 174.230 174.900 0.307 0.000 1.137 335 G CA -0.406 44.733 45.100 0.065 0.000 0.870 335 G HN 0.679 nan 8.290 nan 0.000 0.496 336 E N 1.143 121.453 120.200 0.184 0.000 2.283 336 E HA 0.268 4.595 4.350 -0.040 0.000 0.278 336 E C -0.677 175.994 176.600 0.118 0.000 1.027 336 E CA -0.717 55.826 56.400 0.238 0.000 0.843 336 E CB 0.824 30.584 29.700 0.100 0.000 1.062 336 E HN 0.299 nan 8.360 nan 0.000 0.401 337 F N 3.956 123.865 119.950 -0.068 0.000 2.602 337 F HA 0.015 4.564 4.527 0.037 0.000 0.367 337 F C 0.191 175.809 175.800 -0.303 0.000 1.126 337 F CA 0.765 58.508 58.000 -0.429 0.000 1.321 337 F CB 0.413 39.067 39.000 -0.577 0.000 1.094 337 F HN 0.511 nan 8.300 nan 0.000 0.594 338 E N 2.899 122.445 120.200 -1.090 0.000 2.407 338 E HA 0.506 4.832 4.350 -0.040 0.000 0.279 338 E C -1.900 174.015 176.600 -1.141 0.000 1.012 338 E CA -1.168 54.737 56.400 -0.825 0.000 0.800 338 E CB 1.712 31.135 29.700 -0.461 0.000 1.276 338 E HN 0.483 nan 8.360 nan 0.000 0.452 339 S N 1.579 116.698 115.700 -0.969 0.000 2.572 339 S HA 0.517 4.963 4.470 -0.040 0.000 0.274 339 S C -1.945 172.146 174.600 -0.849 0.000 1.150 339 S CA -0.787 56.927 58.200 -0.810 0.000 0.944 339 S CB 1.200 64.051 63.200 -0.581 0.000 1.071 339 S HN 0.560 nan 8.310 nan 0.000 0.479 340 L N 5.563 126.417 121.223 -0.614 0.000 2.346 340 L HA 0.869 5.185 4.340 -0.040 0.000 0.276 340 L C -1.514 175.249 176.870 -0.177 0.000 1.006 340 L CA -0.353 54.272 54.840 -0.359 0.000 0.817 340 L CB 1.851 43.853 42.059 -0.094 0.000 1.272 340 L HN 0.435 nan 8.230 nan 0.000 0.421 341 V N 5.040 124.899 119.914 -0.092 0.000 2.419 341 V HA 0.850 4.946 4.120 -0.040 0.000 0.287 341 V C -0.122 175.996 176.094 0.040 0.000 1.017 341 V CA -0.191 62.092 62.300 -0.029 0.000 0.844 341 V CB 0.971 32.748 31.823 -0.076 0.000 1.011 341 V HN 0.992 nan 8.190 nan 0.000 0.429 342 A N 6.307 129.172 122.820 0.075 0.000 2.365 342 A HA 0.982 5.279 4.320 -0.040 0.000 0.318 342 A C -0.625 177.001 177.584 0.070 0.000 1.091 342 A CA -0.648 51.428 52.037 0.065 0.000 0.763 342 A CB 1.504 20.537 19.000 0.056 0.000 1.248 342 A HN 1.019 nan 8.150 nan 0.000 0.442 343 I N -0.901 119.697 120.570 0.047 0.000 2.603 343 I HA 0.520 4.666 4.170 -0.040 0.000 0.300 343 I C -0.270 175.827 176.117 -0.033 0.000 1.017 343 I CA -0.765 60.561 61.300 0.043 0.000 1.098 343 I CB 1.767 39.828 38.000 0.100 0.000 1.279 343 I HN 0.669 nan 8.210 nan 0.000 0.437 344 Q N 3.250 123.030 119.800 -0.033 0.000 2.364 344 Q HA 0.092 4.408 4.340 -0.040 0.000 0.267 344 Q C -0.296 175.653 176.000 -0.084 0.000 0.999 344 Q CA -0.157 55.603 55.803 -0.072 0.000 0.886 344 Q CB 0.609 29.318 28.738 -0.048 0.000 1.243 344 Q HN 0.535 nan 8.270 nan 0.000 0.415 345 N N 2.315 120.933 118.700 -0.136 0.000 2.508 345 N HA 0.002 4.718 4.740 -0.040 0.000 0.253 345 N C 0.121 175.641 175.510 0.016 0.000 1.145 345 N CA 0.262 53.266 53.050 -0.077 0.000 0.973 345 N CB 0.438 38.833 38.487 -0.153 0.000 1.305 345 N HN 0.447 nan 8.380 nan 0.000 0.506 346 K N 1.716 122.140 120.400 0.040 0.000 2.152 346 K HA -0.188 4.108 4.320 -0.040 0.000 0.206 346 K C 1.330 177.962 176.600 0.053 0.000 1.048 346 K CA 1.133 57.440 56.287 0.033 0.000 0.933 346 K CB 0.219 32.733 32.500 0.023 0.000 0.721 346 K HN 0.598 nan 8.250 nan 0.000 0.447 347 E N 1.342 121.589 120.200 0.078 0.000 2.106 347 E HA -0.208 4.118 4.350 -0.040 0.000 0.192 347 E C 2.202 178.860 176.600 0.096 0.000 0.984 347 E CA 0.869 57.317 56.400 0.080 0.000 0.806 347 E CB 0.112 29.866 29.700 0.091 0.000 0.750 347 E HN 0.180 nan 8.360 nan 0.000 0.458 348 R N -0.219 120.350 120.500 0.115 0.000 2.092 348 R HA -0.078 4.238 4.340 -0.040 0.000 0.231 348 R C 2.099 178.489 176.300 0.149 0.000 1.119 348 R CA 1.770 57.959 56.100 0.148 0.000 0.970 348 R CB -0.182 30.199 30.300 0.136 0.000 0.864 348 R HN 0.124 nan 8.270 nan 0.000 0.440 349 T N 0.575 115.183 114.554 0.090 0.000 2.746 349 T HA -0.115 4.211 4.350 -0.040 0.000 0.267 349 T C 1.767 176.551 174.700 0.139 0.000 1.039 349 T CA 1.360 63.515 62.100 0.092 0.000 1.142 349 T CB -0.228 68.658 68.868 0.029 0.000 0.866 349 T HN 0.450 nan 8.240 nan 0.000 0.444 350 A N 1.770 124.647 122.820 0.095 0.000 1.898 350 A HA -0.090 4.207 4.320 -0.040 0.000 0.216 350 A C 2.258 179.882 177.584 0.066 0.000 1.181 350 A CA 1.410 53.490 52.037 0.073 0.000 0.620 350 A CB -0.389 18.639 19.000 0.047 0.000 0.819 350 A HN 0.440 nan 8.150 nan 0.000 0.442 351 K N -1.616 118.822 120.400 0.063 0.000 2.097 351 K HA -0.124 4.172 4.320 -0.040 0.000 0.206 351 K C 1.764 178.347 176.600 -0.028 0.000 1.049 351 K CA 1.531 57.804 56.287 -0.024 0.000 0.933 351 K CB -0.328 32.154 32.500 -0.032 0.000 0.717 351 K HN 0.491 nan 8.250 nan 0.000 0.442 352 F N 1.923 121.863 119.950 -0.016 0.000 2.134 352 F HA -0.204 4.300 4.527 -0.038 0.000 0.299 352 F C 2.256 178.077 175.800 0.035 0.000 1.097 352 F CA 1.335 59.358 58.000 0.037 0.000 1.264 352 F CB -0.106 38.964 39.000 0.117 0.000 1.001 352 F HN -0.110 nan 8.300 nan 0.000 0.479 353 S N -0.886 114.916 115.700 0.170 0.000 2.370 353 S HA -0.242 4.204 4.470 -0.040 0.000 0.226 353 S C 2.236 176.827 174.600 -0.016 0.000 1.033 353 S CA 1.393 59.642 58.200 0.082 0.000 1.011 353 S CB -0.716 62.540 63.200 0.093 0.000 0.852 353 S HN 0.490 nan 8.310 nan 0.000 0.457 354 S N 0.929 116.606 115.700 -0.038 0.000 2.383 354 S HA -0.035 4.411 4.470 -0.040 0.000 0.227 354 S C 1.799 176.348 174.600 -0.084 0.000 1.026 354 S CA 0.739 58.904 58.200 -0.058 0.000 0.981 354 S CB -0.356 62.806 63.200 -0.065 0.000 0.818 354 S HN 0.338 nan 8.310 nan 0.000 0.472 355 L N 1.567 122.687 121.223 -0.172 0.000 2.056 355 L HA 0.045 4.361 4.340 -0.040 0.000 0.207 355 L C 2.298 179.085 176.870 -0.139 0.000 1.078 355 L CA 1.537 56.272 54.840 -0.175 0.000 0.749 355 L CB -0.742 41.102 42.059 -0.358 0.000 0.901 355 L HN 0.206 nan 8.230 nan 0.000 0.433 356 V N 0.126 119.920 119.914 -0.200 0.000 2.295 356 V HA -0.272 3.824 4.120 -0.040 0.000 0.246 356 V C 2.239 178.320 176.094 -0.021 0.000 1.049 356 V CA 1.838 64.091 62.300 -0.078 0.000 1.024 356 V CB -0.897 30.915 31.823 -0.020 0.000 0.648 356 V HN 0.506 nan 8.190 nan 0.000 0.447 357 N N 0.768 119.451 118.700 -0.028 0.000 2.443 357 N HA -0.100 4.616 4.740 -0.040 0.000 0.184 357 N C 1.234 176.707 175.510 -0.062 0.000 1.037 357 N CA 0.983 54.017 53.050 -0.025 0.000 0.896 357 N CB -0.327 38.147 38.487 -0.021 0.000 0.959 357 N HN 0.548 nan 8.380 nan 0.000 0.442 358 N N -0.200 118.453 118.700 -0.079 0.000 2.204 358 N HA 0.197 4.914 4.740 -0.040 0.000 0.219 358 N C 1.042 176.403 175.510 -0.248 0.000 1.151 358 N CA -0.031 52.912 53.050 -0.179 0.000 0.867 358 N CB 0.752 39.136 38.487 -0.171 0.000 1.043 358 N HN 0.090 nan 8.380 nan 0.000 0.516 359 A N 1.841 124.551 122.820 -0.184 0.000 1.865 359 A HA -0.179 4.117 4.320 -0.040 0.000 0.217 359 A C 2.005 179.351 177.584 -0.397 0.000 1.191 359 A CA 1.249 53.080 52.037 -0.343 0.000 0.623 359 A CB -0.253 18.315 19.000 -0.720 0.000 0.826 359 A HN 0.146 nan 8.150 nan 0.000 0.444 360 E N -0.443 119.571 120.200 -0.310 0.000 2.130 360 E HA -0.264 4.062 4.350 -0.040 0.000 0.196 360 E C 1.946 178.408 176.600 -0.230 0.000 0.998 360 E CA 1.524 57.795 56.400 -0.215 0.000 0.806 360 E CB -0.374 29.260 29.700 -0.110 0.000 0.738 360 E HN 0.895 nan 8.360 nan 0.000 0.459 361 E N -0.143 119.856 120.200 -0.334 0.000 2.077 361 E HA -0.171 4.155 4.350 -0.040 0.000 0.193 361 E C 1.836 178.218 176.600 -0.364 0.000 0.989 361 E CA 0.913 57.072 56.400 -0.402 0.000 0.800 361 E CB -0.100 29.243 29.700 -0.594 0.000 0.746 361 E HN 0.139 nan 8.360 nan 0.000 0.452 362 F N 0.842 120.701 119.950 -0.152 0.000 2.206 362 F HA -0.083 4.421 4.527 -0.039 0.000 0.298 362 F C 2.256 177.948 175.800 -0.180 0.000 1.090 362 F CA 0.398 58.317 58.000 -0.134 0.000 1.323 362 F CB -0.352 38.574 39.000 -0.123 0.000 1.028 362 F HN 0.096 nan 8.300 nan 0.000 0.492 363 I N -0.326 120.204 120.570 -0.068 0.000 2.151 363 I HA -0.304 3.842 4.170 -0.040 0.000 0.243 363 I C 2.372 178.372 176.117 -0.195 0.000 1.080 363 I CA 1.428 62.650 61.300 -0.130 0.000 1.339 363 I CB -1.608 36.323 38.000 -0.115 0.000 1.039 363 I HN 0.082 nan 8.210 nan 0.000 0.409 364 S N 0.831 116.438 115.700 -0.155 0.000 2.399 364 S HA -0.081 4.365 4.470 -0.040 0.000 0.231 364 S C 2.039 176.519 174.600 -0.200 0.000 1.022 364 S CA 0.952 59.055 58.200 -0.162 0.000 0.983 364 S CB -0.280 62.850 63.200 -0.117 0.000 0.803 364 S HN 0.403 nan 8.310 nan 0.000 0.480 365 L N 1.008 122.146 121.223 -0.142 0.000 2.376 365 L HA 0.077 4.394 4.340 -0.040 0.000 0.219 365 L C 0.549 177.308 176.870 -0.184 0.000 1.133 365 L CA 0.198 54.998 54.840 -0.066 0.000 0.816 365 L CB -0.536 41.580 42.059 0.095 0.000 0.933 365 L HN 0.224 nan 8.230 nan 0.000 0.449 366 L N 1.926 122.843 121.223 -0.511 0.000 2.483 366 L HA 0.047 4.363 4.340 -0.040 0.000 0.276 366 L C -1.455 174.696 176.870 -1.198 0.000 1.213 366 L CA -1.169 53.003 54.840 -1.113 0.000 0.843 366 L CB -0.023 41.029 42.059 -1.680 0.000 1.107 366 L HN -0.106 nan 8.230 nan 0.000 0.487 367 P HA 0.046 nan 4.420 nan 0.000 0.225 367 P C -1.427 175.750 177.300 -0.204 0.000 1.768 367 P CA -0.001 62.800 63.100 -0.498 0.000 0.943 367 P CB -0.559 30.915 31.700 -0.377 0.000 1.936 368 W N -1.203 119.994 121.300 -0.171 0.000 3.005 368 W HA 0.512 5.148 4.660 -0.040 0.000 0.343 368 W C -0.994 175.531 176.519 0.009 0.000 1.243 368 W CA -1.270 56.033 57.345 -0.070 0.000 1.186 368 W CB -0.079 29.330 29.460 -0.086 0.000 1.453 368 W HN -0.147 nan 8.180 nan 0.000 0.575 369 S N 0.838 116.792 115.700 0.423 0.000 2.579 369 S HA 0.158 4.604 4.470 -0.040 0.000 0.275 369 S C 0.944 175.719 174.600 0.290 0.000 1.345 369 S CA 0.045 58.393 58.200 0.247 0.000 1.031 369 S CB 0.876 64.168 63.200 0.154 0.000 0.892 369 S HN 0.604 nan 8.310 nan 0.000 0.529 370 K N 1.434 121.917 120.400 0.138 0.000 2.442 370 K HA -0.082 4.215 4.320 -0.040 0.000 0.198 370 K C 0.888 177.540 176.600 0.086 0.000 1.044 370 K CA 1.153 57.517 56.287 0.129 0.000 0.948 370 K CB -0.107 32.429 32.500 0.061 0.000 0.762 370 K HN 0.576 nan 8.250 nan 0.000 0.472 371 D N -0.146 120.235 120.400 -0.031 0.000 2.263 371 D HA -0.140 4.476 4.640 -0.040 0.000 0.208 371 D C 0.475 176.599 176.300 -0.292 0.000 0.971 371 D CA 1.215 55.081 54.000 -0.223 0.000 0.867 371 D CB 0.060 40.594 40.800 -0.445 0.000 0.929 371 D HN 0.293 nan 8.370 nan 0.000 0.492 372 Y N -0.105 120.269 120.300 0.124 0.000 2.708 372 Y HA 0.384 4.910 4.550 -0.040 0.000 0.287 372 Y C 0.284 176.270 175.900 0.143 0.000 1.145 372 Y CA -0.482 57.647 58.100 0.049 0.000 1.249 372 Y CB 0.374 38.800 38.460 -0.057 0.000 1.152 372 Y HN -0.256 nan 8.280 nan 0.000 0.532 373 E N 0.622 120.993 120.200 0.284 0.000 2.340 373 E HA 0.388 4.714 4.350 -0.040 0.000 0.273 373 E C -1.057 175.657 176.600 0.188 0.000 0.891 373 E CA -0.948 55.633 56.400 0.300 0.000 0.757 373 E CB 1.205 31.136 29.700 0.385 0.000 1.231 373 E HN 0.004 nan 8.360 nan 0.000 0.439 374 K N 4.043 124.549 120.400 0.177 0.000 2.382 374 K HA 0.122 4.418 4.320 -0.040 0.000 0.275 374 K C -1.727 174.947 176.600 0.125 0.000 1.009 374 K CA -1.179 55.186 56.287 0.130 0.000 0.970 374 K CB 0.327 32.895 32.500 0.112 0.000 0.934 374 K HN 0.338 nan 8.250 nan 0.000 0.479 375 P HA -0.083 nan 4.420 nan 0.000 0.218 375 P C -0.156 177.191 177.300 0.078 0.000 1.149 375 P CA 1.229 64.373 63.100 0.072 0.000 0.817 375 P CB 0.287 32.017 31.700 0.049 0.000 0.785 376 I N -2.095 118.526 120.570 0.085 0.000 2.533 376 I HA 0.241 4.387 4.170 -0.040 0.000 0.290 376 I C -0.506 175.697 176.117 0.142 0.000 1.056 376 I CA -1.384 59.975 61.300 0.099 0.000 1.057 376 I CB 1.981 40.015 38.000 0.057 0.000 1.240 376 I HN -0.258 nan 8.210 nan 0.000 0.423 377 F N 6.232 126.198 119.950 0.026 0.000 2.504 377 F HA 0.232 4.735 4.527 -0.040 0.000 0.369 377 F C 0.148 175.967 175.800 0.031 0.000 1.082 377 F CA -0.120 57.900 58.000 0.033 0.000 1.216 377 F CB 0.264 39.282 39.000 0.030 0.000 1.108 377 F HN 0.406 nan 8.300 nan 0.000 0.554 378 N N 8.229 126.560 118.700 -0.615 0.000 2.501 378 N HA 0.249 4.966 4.740 -0.040 0.000 0.245 378 N C -2.635 172.367 175.510 -0.846 0.000 0.974 378 N CA -1.654 51.086 53.050 -0.518 0.000 0.941 378 N CB 0.886 39.215 38.487 -0.263 0.000 1.122 378 N HN 0.349 nan 8.380 nan 0.000 0.507 379 P HA 0.149 nan 4.420 nan 0.000 0.266 379 P C -2.461 174.773 177.300 -0.110 0.000 1.215 379 P CA -0.786 62.109 63.100 -0.342 0.000 0.763 379 P CB 0.164 31.887 31.700 0.038 0.000 0.806 380 P HA 0.133 nan 4.420 nan 0.000 0.270 380 P C -0.319 177.076 177.300 0.158 0.000 1.223 380 P CA 0.178 63.319 63.100 0.069 0.000 0.785 380 P CB 0.402 32.178 31.700 0.128 0.000 0.923 381 D N 1.183 121.657 120.400 0.124 0.000 2.317 381 D HA 0.318 4.934 4.640 -0.040 0.000 0.252 381 D C -0.818 175.620 176.300 0.230 0.000 1.174 381 D CA 0.471 54.550 54.000 0.131 0.000 0.866 381 D CB -0.022 40.804 40.800 0.042 0.000 1.127 381 D HN 0.176 nan 8.370 nan 0.000 0.467 382 F N 1.327 121.287 119.950 0.016 0.000 2.605 382 F HA 0.275 4.778 4.527 -0.039 0.000 0.320 382 F C -1.247 174.465 175.800 -0.147 0.000 1.159 382 F CA -0.491 57.489 58.000 -0.034 0.000 0.999 382 F CB 1.682 40.691 39.000 0.015 0.000 1.258 382 F HN -0.014 nan 8.300 nan 0.000 0.464 383 T N 4.038 118.092 114.554 -0.832 0.000 2.812 383 T HA 0.528 4.855 4.350 -0.040 0.000 0.282 383 T C -1.045 173.095 174.700 -0.932 0.000 0.990 383 T CA -0.688 60.961 62.100 -0.751 0.000 0.960 383 T CB 1.432 70.094 68.868 -0.343 0.000 0.948 383 T HN 0.568 nan 8.240 nan 0.000 0.438 384 S N 3.680 118.899 115.700 -0.802 0.000 2.519 384 S HA 0.804 5.251 4.470 -0.040 0.000 0.309 384 S C -0.924 173.510 174.600 -0.277 0.000 1.100 384 S CA -0.704 57.205 58.200 -0.485 0.000 1.059 384 S CB 0.207 63.181 63.200 -0.376 0.000 1.008 384 S HN 0.569 nan 8.310 nan 0.000 0.478 385 L N 2.846 123.957 121.223 -0.188 0.000 2.327 385 L HA 0.661 4.977 4.340 -0.040 0.000 0.258 385 L C -0.583 176.201 176.870 -0.143 0.000 1.024 385 L CA -1.060 53.692 54.840 -0.147 0.000 0.825 385 L CB 1.884 43.891 42.059 -0.087 0.000 1.386 385 L HN 0.489 nan 8.230 nan 0.000 0.417 386 E N 1.665 121.765 120.200 -0.167 0.000 2.109 386 E HA 0.260 4.586 4.350 -0.040 0.000 0.278 386 E C -0.794 175.772 176.600 -0.056 0.000 0.954 386 E CA -0.582 55.718 56.400 -0.167 0.000 0.779 386 E CB 2.093 31.584 29.700 -0.347 0.000 1.093 386 E HN 0.168 nan 8.360 nan 0.000 0.401 387 V N 4.821 124.706 119.914 -0.048 0.000 2.485 387 V HA -0.099 3.997 4.120 -0.040 0.000 0.287 387 V C 1.357 177.464 176.094 0.022 0.000 1.022 387 V CA 0.260 62.551 62.300 -0.014 0.000 1.067 387 V CB 0.366 32.145 31.823 -0.073 0.000 0.967 387 V HN 0.584 nan 8.190 nan 0.000 0.479 388 L N 5.253 126.503 121.223 0.045 0.000 2.286 388 L HA 0.341 4.657 4.340 -0.040 0.000 0.203 388 L C 0.931 177.817 176.870 0.026 0.000 1.068 388 L CA 1.719 56.588 54.840 0.049 0.000 0.811 388 L CB 0.452 42.556 42.059 0.075 0.000 0.989 388 L HN 0.695 nan 8.230 nan 0.000 0.467 389 T N -0.282 114.275 114.554 0.006 0.000 2.952 389 T HA 0.399 4.725 4.350 -0.040 0.000 0.305 389 T C -1.632 173.073 174.700 0.007 0.000 1.064 389 T CA -0.054 62.021 62.100 -0.041 0.000 1.008 389 T CB 1.645 70.381 68.868 -0.221 0.000 1.078 389 T HN -0.002 nan 8.240 nan 0.000 0.459 390 F N 2.502 122.384 119.950 -0.115 0.000 2.902 390 F HA 0.354 4.860 4.527 -0.036 0.000 0.368 390 F C -0.126 175.630 175.800 -0.073 0.000 1.202 390 F CA -0.388 57.545 58.000 -0.112 0.000 1.109 390 F CB 1.110 40.051 39.000 -0.098 0.000 1.418 390 F HN 0.431 nan 8.300 nan 0.000 0.527 391 T N 4.026 118.407 114.554 -0.288 0.000 2.737 391 T HA 0.672 4.999 4.350 -0.040 0.000 0.296 391 T C 0.258 174.881 174.700 -0.127 0.000 0.922 391 T CA 0.107 62.141 62.100 -0.111 0.000 1.079 391 T CB 0.716 69.515 68.868 -0.115 0.000 0.892 391 T HN 0.932 nan 8.240 nan 0.000 0.514 392 G N 1.244 110.108 108.800 0.107 0.000 2.313 392 G HA2 0.332 4.268 3.960 -0.040 0.000 0.296 392 G HA3 0.332 4.268 3.960 -0.040 0.000 0.296 392 G C 0.631 175.635 174.900 0.173 0.000 1.356 392 G CA -0.131 45.055 45.100 0.143 0.000 0.833 392 G HN 0.516 nan 8.290 nan 0.000 0.552 393 S N -1.515 114.270 115.700 0.141 0.000 2.453 393 S HA 0.459 4.905 4.470 -0.040 0.000 0.231 393 S C 1.130 175.815 174.600 0.140 0.000 1.005 393 S CA 1.258 59.522 58.200 0.106 0.000 0.949 393 S CB 0.152 63.409 63.200 0.096 0.000 0.774 393 S HN 2.187 nan 8.310 nan 0.000 0.510 394 G N 0.341 109.249 108.800 0.180 0.000 2.752 394 G HA2 0.523 4.460 3.960 -0.040 0.000 0.298 394 G HA3 0.523 4.460 3.960 -0.040 0.000 0.298 394 G C -1.239 173.657 174.900 -0.007 0.000 1.434 394 G CA -1.068 44.108 45.100 0.126 0.000 1.004 394 G HN 0.274 nan 8.290 nan 0.000 0.560 395 I N 3.585 124.078 120.570 -0.129 0.000 2.301 395 I HA 0.258 4.404 4.170 -0.040 0.000 0.292 395 I C -1.512 174.344 176.117 -0.435 0.000 1.046 395 I CA -1.567 59.394 61.300 -0.566 0.000 1.282 395 I CB 1.391 39.089 38.000 -0.502 0.000 1.409 395 I HN 0.244 nan 8.210 nan 0.000 0.484 396 P HA 0.157 nan 4.420 nan 0.000 0.274 396 P C 0.240 177.397 177.300 -0.238 0.000 1.246 396 P CA -0.426 62.521 63.100 -0.255 0.000 0.795 396 P CB 1.379 32.967 31.700 -0.187 0.000 1.006 397 A N 0.611 123.355 122.820 -0.125 0.000 2.169 397 A HA 0.418 4.714 4.320 -0.040 0.000 0.212 397 A C 1.039 178.584 177.584 -0.065 0.000 1.153 397 A CA 1.189 53.170 52.037 -0.094 0.000 0.756 397 A CB -0.662 18.308 19.000 -0.049 0.000 0.813 397 A HN 0.767 nan 8.150 nan 0.000 0.471 398 G N -1.048 107.720 108.800 -0.054 0.000 2.608 398 G HA2 0.526 4.462 3.960 -0.040 0.000 0.291 398 G HA3 0.526 4.462 3.960 -0.040 0.000 0.291 398 G C -1.142 173.771 174.900 0.022 0.000 1.425 398 G CA -0.146 44.949 45.100 -0.007 0.000 0.787 398 G HN 0.749 nan 8.290 nan 0.000 0.484 399 I N -1.888 118.725 120.570 0.072 0.000 2.647 399 I HA 0.727 4.874 4.170 -0.040 0.000 0.295 399 I C -1.550 174.654 176.117 0.145 0.000 1.078 399 I CA -1.122 60.252 61.300 0.123 0.000 1.048 399 I CB 2.777 40.888 38.000 0.184 0.000 1.239 399 I HN 0.358 nan 8.210 nan 0.000 0.421 400 N N 7.416 126.199 118.700 0.139 0.000 2.648 400 N HA 0.565 5.282 4.740 -0.040 0.000 0.261 400 N C -1.394 174.201 175.510 0.142 0.000 1.138 400 N CA -0.299 52.832 53.050 0.134 0.000 0.804 400 N CB 1.167 39.679 38.487 0.041 0.000 1.237 400 N HN 0.860 nan 8.380 nan 0.000 0.532 401 I N -1.067 119.665 120.570 0.269 0.000 3.191 401 I HA 0.735 4.881 4.170 -0.040 0.000 0.313 401 I C -2.762 173.640 176.117 0.474 0.000 1.193 401 I CA -2.635 58.846 61.300 0.303 0.000 0.968 401 I CB 1.882 40.050 38.000 0.279 0.000 1.262 401 I HN 0.030 nan 8.210 nan 0.000 0.456 402 P HA 0.247 nan 4.420 nan 0.000 0.277 402 P C -0.468 176.884 177.300 0.088 0.000 1.276 402 P CA -0.268 62.986 63.100 0.256 0.000 0.788 402 P CB 0.467 32.373 31.700 0.343 0.000 1.114 403 N N -1.672 116.958 118.700 -0.117 0.000 2.280 403 N HA 0.037 4.753 4.740 -0.040 0.000 0.192 403 N C -0.320 175.113 175.510 -0.128 0.000 1.109 403 N CA 0.325 53.291 53.050 -0.140 0.000 0.855 403 N CB -0.224 38.154 38.487 -0.183 0.000 0.974 403 N HN 0.407 nan 8.380 nan 0.000 0.482 404 Y N 1.993 122.350 120.300 0.095 0.000 2.587 404 Y HA 0.040 4.566 4.550 -0.041 0.000 0.344 404 Y C 1.458 177.401 175.900 0.073 0.000 1.061 404 Y CA -0.579 57.568 58.100 0.078 0.000 1.370 404 Y CB 0.333 38.843 38.460 0.084 0.000 1.163 404 Y HN -0.109 nan 8.280 nan 0.000 0.527 405 D N 1.764 122.273 120.400 0.183 0.000 2.149 405 D HA -0.200 4.416 4.640 -0.040 0.000 0.198 405 D C 1.607 177.985 176.300 0.130 0.000 0.990 405 D CA 1.768 55.842 54.000 0.123 0.000 0.839 405 D CB -0.098 40.753 40.800 0.084 0.000 0.948 405 D HN 0.720 nan 8.370 nan 0.000 0.460 406 D N 0.408 120.889 120.400 0.134 0.000 2.144 406 D HA -0.113 4.504 4.640 -0.040 0.000 0.200 406 D C 2.083 178.446 176.300 0.105 0.000 0.978 406 D CA 0.561 54.620 54.000 0.098 0.000 0.833 406 D CB -0.693 40.147 40.800 0.066 0.000 0.961 406 D HN 0.139 nan 8.370 nan 0.000 0.470 407 V N 0.709 120.712 119.914 0.148 0.000 2.379 407 V HA -0.131 3.966 4.120 -0.040 0.000 0.245 407 V C 2.716 178.911 176.094 0.169 0.000 1.044 407 V CA 1.478 63.866 62.300 0.147 0.000 1.036 407 V CB -0.532 31.412 31.823 0.202 0.000 0.664 407 V HN 0.112 nan 8.190 nan 0.000 0.453 408 R N -0.205 120.423 120.500 0.213 0.000 2.083 408 R HA -0.186 4.130 4.340 -0.040 0.000 0.237 408 R C 2.279 178.722 176.300 0.238 0.000 1.137 408 R CA 1.810 58.077 56.100 0.278 0.000 0.951 408 R CB -0.670 29.774 30.300 0.240 0.000 0.851 408 R HN 0.395 nan 8.270 nan 0.000 0.434 409 L N 1.482 122.803 121.223 0.163 0.000 2.027 409 L HA -0.136 4.181 4.340 -0.040 0.000 0.206 409 L C 1.634 178.555 176.870 0.085 0.000 1.074 409 L CA 1.885 56.798 54.840 0.122 0.000 0.745 409 L CB -0.168 41.946 42.059 0.091 0.000 0.898 409 L HN -0.033 nan 8.230 nan 0.000 0.433 410 K N -0.883 119.561 120.400 0.072 0.000 2.137 410 K HA 0.118 4.414 4.320 -0.040 0.000 0.202 410 K C 1.946 178.563 176.600 0.028 0.000 1.052 410 K CA 1.503 57.816 56.287 0.043 0.000 0.961 410 K CB 0.139 32.661 32.500 0.036 0.000 0.741 410 K HN 0.336 nan 8.250 nan 0.000 0.452 411 I N -0.677 119.916 120.570 0.039 0.000 3.616 411 I HA 0.165 4.311 4.170 -0.040 0.000 0.296 411 I C 0.806 176.914 176.117 -0.016 0.000 1.226 411 I CA 0.117 61.424 61.300 0.011 0.000 1.394 411 I CB 0.835 38.848 38.000 0.021 0.000 1.171 411 I HN 0.262 nan 8.210 nan 0.000 0.442 412 G N 1.902 110.715 108.800 0.022 0.000 2.384 412 G HA2 -0.023 3.914 3.960 -0.040 0.000 0.668 412 G HA3 -0.023 3.914 3.960 -0.040 0.000 0.668 412 G C -1.115 173.815 174.900 0.049 0.000 1.280 412 G CA -0.501 44.561 45.100 -0.064 0.000 0.992 412 G HN 0.199 nan 8.290 nan 0.000 0.512 413 F N -1.893 118.047 119.950 -0.016 0.000 2.643 413 F HA 0.902 5.405 4.527 -0.040 0.000 0.314 413 F C -0.461 175.291 175.800 -0.079 0.000 1.096 413 F CA -1.466 56.530 58.000 -0.008 0.000 0.953 413 F CB 1.677 40.704 39.000 0.044 0.000 1.345 413 F HN 0.499 nan 8.300 nan 0.000 0.468 414 K N 1.286 121.774 120.400 0.146 0.000 2.244 414 K HA 0.343 4.639 4.320 -0.040 0.000 0.260 414 K C -1.536 175.186 176.600 0.203 0.000 0.951 414 K CA -0.728 55.553 56.287 -0.011 0.000 0.826 414 K CB 1.866 34.163 32.500 -0.339 0.000 1.108 414 K HN 0.779 nan 8.250 nan 0.000 0.433 415 N N 2.312 121.103 118.700 0.152 0.000 2.518 415 N HA 0.260 4.976 4.740 -0.040 0.000 0.254 415 N C -1.628 173.922 175.510 0.067 0.000 0.979 415 N CA -0.501 52.648 53.050 0.164 0.000 0.930 415 N CB 1.033 39.654 38.487 0.223 0.000 1.152 415 N HN 0.122 nan 8.380 nan 0.000 0.505 416 V N 1.834 121.786 119.914 0.063 0.000 2.540 416 V HA 0.425 4.521 4.120 -0.040 0.000 0.302 416 V C -0.015 176.075 176.094 -0.007 0.000 1.035 416 V CA -0.867 61.428 62.300 -0.008 0.000 0.873 416 V CB 1.521 33.357 31.823 0.021 0.000 0.992 416 V HN 0.606 nan 8.190 nan 0.000 0.428 417 S N 4.863 120.520 115.700 -0.071 0.000 2.499 417 S HA 0.609 5.055 4.470 -0.040 0.000 0.279 417 S C -0.443 174.124 174.600 -0.055 0.000 1.219 417 S CA -0.578 57.610 58.200 -0.020 0.000 1.062 417 S CB 0.380 63.622 63.200 0.070 0.000 0.978 417 S HN 0.580 nan 8.310 nan 0.000 0.489 418 L N 5.810 127.010 121.223 -0.038 0.000 2.315 418 L HA 0.357 4.673 4.340 -0.040 0.000 0.278 418 L C 1.767 178.607 176.870 -0.049 0.000 1.088 418 L CA -0.678 54.122 54.840 -0.067 0.000 0.899 418 L CB 0.242 42.235 42.059 -0.111 0.000 1.277 418 L HN 0.993 nan 8.230 nan 0.000 0.431 419 G N 3.146 111.923 108.800 -0.039 0.000 2.586 419 G HA2 -0.346 3.591 3.960 -0.040 0.000 0.218 419 G HA3 -0.346 3.591 3.960 -0.040 0.000 0.218 419 G C 1.236 176.150 174.900 0.022 0.000 1.216 419 G CA 1.075 46.187 45.100 0.019 0.000 0.786 419 G HN 0.795 nan 8.290 nan 0.000 0.583 420 N N 0.880 119.565 118.700 -0.025 0.000 2.609 420 N HA -0.033 4.683 4.740 -0.040 0.000 0.190 420 N C 1.570 177.044 175.510 -0.060 0.000 1.157 420 N CA 0.734 53.781 53.050 -0.004 0.000 0.918 420 N CB -0.080 38.423 38.487 0.025 0.000 0.978 420 N HN 0.342 nan 8.380 nan 0.000 0.448 421 I N 0.169 120.666 120.570 -0.122 0.000 2.729 421 I HA 0.063 4.209 4.170 -0.040 0.000 0.256 421 I C 2.226 178.323 176.117 -0.034 0.000 1.115 421 I CA 0.204 61.393 61.300 -0.185 0.000 1.446 421 I CB -0.915 36.901 38.000 -0.307 0.000 1.176 421 I HN 0.077 nan 8.210 nan 0.000 0.446 422 L N 0.579 121.797 121.223 -0.008 0.000 2.046 422 L HA -0.191 4.125 4.340 -0.040 0.000 0.208 422 L C 2.642 179.471 176.870 -0.067 0.000 1.077 422 L CA 1.203 56.070 54.840 0.044 0.000 0.747 422 L CB -0.416 41.741 42.059 0.163 0.000 0.896 422 L HN 0.184 nan 8.230 nan 0.000 0.432 423 S N -0.114 115.528 115.700 -0.096 0.000 2.383 423 S HA -0.194 4.252 4.470 -0.040 0.000 0.229 423 S C 2.149 176.585 174.600 -0.275 0.000 1.030 423 S CA 1.193 59.181 58.200 -0.354 0.000 1.002 423 S CB -0.292 62.846 63.200 -0.102 0.000 0.829 423 S HN 0.525 nan 8.310 nan 0.000 0.467 424 A N 1.519 124.299 122.820 -0.066 0.000 1.930 424 A HA 0.159 4.455 4.320 -0.040 0.000 0.217 424 A C 2.350 179.917 177.584 -0.028 0.000 1.175 424 A CA 1.561 53.609 52.037 0.019 0.000 0.627 424 A CB -0.994 18.154 19.000 0.247 0.000 0.815 424 A HN 0.516 nan 8.150 nan 0.000 0.443 425 A N -0.447 122.356 122.820 -0.029 0.000 1.972 425 A HA 0.209 4.505 4.320 -0.040 0.000 0.219 425 A C 2.354 179.912 177.584 -0.044 0.000 1.169 425 A CA 1.970 53.997 52.037 -0.017 0.000 0.635 425 A CB -0.642 18.364 19.000 0.011 0.000 0.810 425 A HN 0.964 nan 8.150 nan 0.000 0.446 426 A N -0.754 121.962 122.820 -0.174 0.000 1.943 426 A HA 0.118 4.414 4.320 -0.040 0.000 0.213 426 A C 1.978 179.497 177.584 -0.108 0.000 1.181 426 A CA 1.644 53.578 52.037 -0.172 0.000 0.653 426 A CB -0.245 18.465 19.000 -0.483 0.000 0.833 426 A HN 0.358 nan 8.150 nan 0.000 0.451 427 K N 0.543 120.842 120.400 -0.168 0.000 2.097 427 K HA -0.055 4.241 4.320 -0.040 0.000 0.206 427 K C 0.445 177.053 176.600 0.014 0.000 1.049 427 K CA 1.132 57.371 56.287 -0.080 0.000 0.933 427 K CB -0.341 32.102 32.500 -0.095 0.000 0.717 427 K HN 0.300 nan 8.250 nan 0.000 0.442 428 S N -0.316 115.379 115.700 -0.007 0.000 3.628 428 S HA -0.181 4.265 4.470 -0.040 0.000 0.373 428 S C -0.229 174.362 174.600 -0.015 0.000 0.968 428 S CA 0.625 58.823 58.200 -0.004 0.000 1.215 428 S CB -1.974 61.239 63.200 0.022 0.000 0.912 428 S HN 0.475 nan 8.310 nan 0.000 0.495 429 S N 1.315 116.997 115.700 -0.032 0.000 2.528 429 S HA 0.667 5.113 4.470 -0.040 0.000 0.277 429 S C 0.330 174.894 174.600 -0.060 0.000 1.297 429 S CA 0.431 58.608 58.200 -0.038 0.000 1.052 429 S CB 0.633 63.810 63.200 -0.037 0.000 0.917 429 S HN 1.016 nan 8.310 nan 0.000 0.492 430 S N 4.281 119.948 115.700 -0.056 0.000 2.843 430 S HA 0.529 4.976 4.470 -0.040 0.000 0.301 430 S C -0.933 173.638 174.600 -0.049 0.000 1.206 430 S CA -0.923 57.241 58.200 -0.061 0.000 0.875 430 S CB 0.535 63.699 63.200 -0.061 0.000 1.248 430 S HN 0.486 nan 8.310 nan 0.000 0.555 431 K N 1.785 122.169 120.400 -0.027 0.000 3.165 431 K HA 0.406 4.703 4.320 -0.040 0.000 0.270 431 K C -0.274 176.412 176.600 0.143 0.000 1.111 431 K CA 0.258 56.556 56.287 0.019 0.000 1.216 431 K CB -1.713 30.801 32.500 0.024 0.000 1.229 431 K HN 0.638 nan 8.250 nan 0.000 0.435 432 H N -1.907 117.132 119.070 -0.051 0.000 2.919 432 H HA -0.037 4.495 4.556 -0.040 0.000 0.224 432 H C -2.640 172.653 175.328 -0.058 0.000 1.317 432 H CA -1.015 55.005 56.048 -0.047 0.000 1.251 432 H CB -0.113 29.620 29.762 -0.049 0.000 1.787 432 H HN -0.041 nan 8.280 nan 0.000 0.389 433 P HA -0.032 nan 4.420 nan 0.000 0.267 433 P C -2.344 174.919 177.300 -0.062 0.000 1.175 433 P CA -0.339 62.761 63.100 0.001 0.000 0.763 433 P CB -0.175 31.527 31.700 0.003 0.000 0.795 434 P HA 0.011 nan 4.420 nan 0.000 0.268 434 P C -0.349 176.793 177.300 -0.263 0.000 1.204 434 P CA -0.060 62.964 63.100 -0.127 0.000 0.768 434 P CB 0.365 32.015 31.700 -0.084 0.000 0.842 435 S N 2.218 117.700 115.700 -0.364 0.000 2.552 435 S HA 0.094 4.540 4.470 -0.040 0.000 0.289 435 S C 0.353 174.558 174.600 -0.657 0.000 1.304 435 S CA -0.292 57.465 58.200 -0.738 0.000 1.063 435 S CB -0.751 61.793 63.200 -1.092 0.000 0.848 435 S HN 0.415 nan 8.310 nan 0.000 0.499 436 F N -1.629 118.128 119.950 -0.322 0.000 2.794 436 F HA -0.155 4.348 4.527 -0.039 0.000 0.335 436 F C 0.160 175.806 175.800 -0.256 0.000 0.653 436 F CA -0.310 57.454 58.000 -0.393 0.000 1.266 436 F CB -2.125 36.602 39.000 -0.455 0.000 1.666 436 F HN 0.520 nan 8.300 nan 0.000 0.314 437 I N 1.611 122.073 120.570 -0.180 0.000 2.325 437 I HA 0.233 4.379 4.170 -0.040 0.000 0.291 437 I C 1.035 177.078 176.117 -0.123 0.000 1.019 437 I CA -0.538 60.622 61.300 -0.233 0.000 1.302 437 I CB 1.094 38.802 38.000 -0.487 0.000 1.401 437 I HN 0.185 nan 8.210 nan 0.000 0.485 438 S N 5.537 121.202 115.700 -0.058 0.000 2.573 438 S HA 0.067 4.514 4.470 -0.040 0.000 0.277 438 S C 0.967 175.563 174.600 -0.006 0.000 1.346 438 S CA -0.335 57.858 58.200 -0.012 0.000 1.034 438 S CB 1.113 64.326 63.200 0.022 0.000 0.879 438 S HN 0.615 nan 8.310 nan 0.000 0.528 439 Q N 0.759 120.562 119.800 0.006 0.000 2.152 439 Q HA -0.236 4.081 4.340 -0.040 0.000 0.206 439 Q C 2.093 178.117 176.000 0.039 0.000 0.985 439 Q CA 1.989 57.804 55.803 0.020 0.000 0.863 439 Q CB -0.255 28.495 28.738 0.020 0.000 0.904 439 Q HN 0.945 nan 8.270 nan 0.000 0.422 440 E N 0.216 120.443 120.200 0.044 0.000 2.160 440 E HA -0.207 4.119 4.350 -0.040 0.000 0.195 440 E C 0.865 177.522 176.600 0.095 0.000 0.991 440 E CA 1.267 57.703 56.400 0.061 0.000 0.810 440 E CB 0.227 29.962 29.700 0.059 0.000 0.742 440 E HN 0.293 nan 8.360 nan 0.000 0.466 441 D N -0.998 119.459 120.400 0.096 0.000 2.367 441 D HA 0.040 4.656 4.640 -0.040 0.000 0.207 441 D C 1.592 177.980 176.300 0.147 0.000 1.034 441 D CA 0.044 54.131 54.000 0.145 0.000 0.861 441 D CB 0.078 40.940 40.800 0.102 0.000 0.943 441 D HN 0.093 nan 8.370 nan 0.000 0.515 442 R N 0.864 121.420 120.500 0.094 0.000 2.103 442 R HA -0.132 4.184 4.340 -0.040 0.000 0.242 442 R C -0.597 175.803 176.300 0.166 0.000 1.142 442 R CA 1.408 57.574 56.100 0.110 0.000 0.960 442 R CB -1.143 29.193 30.300 0.060 0.000 0.858 442 R HN 0.234 nan 8.270 nan 0.000 0.439 443 P HA -0.190 nan 4.420 nan 0.000 0.210 443 P C 1.447 178.866 177.300 0.197 0.000 1.189 443 P CA 1.153 64.338 63.100 0.142 0.000 0.920 443 P CB -0.115 31.658 31.700 0.121 0.000 0.782 444 I N -2.116 118.597 120.570 0.238 0.000 2.264 444 I HA -0.274 3.872 4.170 -0.040 0.000 0.248 444 I C 2.182 178.492 176.117 0.322 0.000 1.111 444 I CA 1.477 62.963 61.300 0.310 0.000 1.382 444 I CB -0.322 37.848 38.000 0.284 0.000 1.060 444 I HN -0.182 nan 8.210 nan 0.000 0.418 445 F N 1.745 121.769 119.950 0.123 0.000 2.102 445 F HA -0.254 4.249 4.527 -0.040 0.000 0.298 445 F C 2.520 178.365 175.800 0.076 0.000 1.105 445 F CA 1.967 60.010 58.000 0.071 0.000 1.239 445 F CB -0.364 38.646 39.000 0.017 0.000 0.991 445 F HN 0.073 nan 8.300 nan 0.000 0.474 446 E N 0.738 121.073 120.200 0.225 0.000 2.204 446 E HA -0.248 4.078 4.350 -0.040 0.000 0.195 446 E C 2.025 178.615 176.600 -0.017 0.000 0.990 446 E CA 1.059 57.513 56.400 0.090 0.000 0.821 446 E CB -0.180 29.589 29.700 0.114 0.000 0.750 446 E HN 0.495 nan 8.360 nan 0.000 0.477 447 K N -1.283 119.127 120.400 0.017 0.000 2.211 447 K HA -0.057 4.239 4.320 -0.040 0.000 0.201 447 K C 1.039 177.473 176.600 -0.277 0.000 1.052 447 K CA 0.591 56.812 56.287 -0.111 0.000 0.973 447 K CB 0.172 32.631 32.500 -0.069 0.000 0.766 447 K HN 0.054 nan 8.250 nan 0.000 0.466 448 Y N 0.070 120.325 120.300 -0.074 0.000 2.453 448 Y HA 0.162 4.688 4.550 -0.039 0.000 0.247 448 Y C 2.014 177.812 175.900 -0.169 0.000 1.124 448 Y CA -0.321 57.726 58.100 -0.088 0.000 1.243 448 Y CB 0.511 38.923 38.460 -0.079 0.000 1.213 448 Y HN 0.111 nan 8.280 nan 0.000 0.523 449 Q N 0.225 119.899 119.800 -0.211 0.000 2.061 449 Q HA -0.239 4.077 4.340 -0.040 0.000 0.204 449 Q C 2.409 178.328 176.000 -0.133 0.000 0.984 449 Q CA 2.148 57.720 55.803 -0.386 0.000 0.846 449 Q CB -0.127 28.090 28.738 -0.867 0.000 0.902 449 Q HN 0.371 nan 8.270 nan 0.000 0.421 450 S N 0.222 115.869 115.700 -0.090 0.000 2.356 450 S HA -0.181 4.265 4.470 -0.040 0.000 0.223 450 S C 1.412 176.088 174.600 0.126 0.000 1.032 450 S CA 1.700 59.911 58.200 0.019 0.000 1.005 450 S CB -0.414 62.791 63.200 0.009 0.000 0.867 450 S HN 0.471 nan 8.310 nan 0.000 0.449 451 D N 1.048 121.515 120.400 0.112 0.000 2.097 451 D HA -0.081 4.536 4.640 -0.040 0.000 0.195 451 D C 2.451 178.821 176.300 0.116 0.000 0.989 451 D CA 1.675 55.796 54.000 0.201 0.000 0.827 451 D CB -0.734 40.265 40.800 0.331 0.000 0.966 451 D HN 0.632 nan 8.370 nan 0.000 0.456 452 S N -0.032 115.691 115.700 0.039 0.000 2.382 452 S HA -0.186 4.260 4.470 -0.040 0.000 0.228 452 S C 2.069 176.672 174.600 0.004 0.000 1.027 452 S CA 0.511 58.692 58.200 -0.031 0.000 0.991 452 S CB -0.865 62.316 63.200 -0.031 0.000 0.823 452 S HN 0.259 nan 8.310 nan 0.000 0.469 453 F N 2.709 122.622 119.950 -0.062 0.000 2.102 453 F HA -0.033 4.471 4.527 -0.040 0.000 0.298 453 F C 2.393 178.169 175.800 -0.039 0.000 1.105 453 F CA 1.936 59.910 58.000 -0.044 0.000 1.239 453 F CB -0.418 38.565 39.000 -0.028 0.000 0.991 453 F HN 0.227 nan 8.300 nan 0.000 0.474 454 E N -0.328 119.932 120.200 0.100 0.000 2.051 454 E HA -0.192 4.134 4.350 -0.040 0.000 0.192 454 E C 2.345 178.857 176.600 -0.147 0.000 0.991 454 E CA 1.558 57.975 56.400 0.028 0.000 0.799 454 E CB -0.473 29.321 29.700 0.156 0.000 0.748 454 E HN 0.280 nan 8.360 nan 0.000 0.449 455 V N 1.521 121.261 119.914 -0.291 0.000 2.282 455 V HA -0.327 3.770 4.120 -0.040 0.000 0.249 455 V C 2.273 178.091 176.094 -0.460 0.000 1.057 455 V CA 2.032 63.888 62.300 -0.740 0.000 1.032 455 V CB -0.501 30.911 31.823 -0.684 0.000 0.645 455 V HN 0.285 nan 8.190 nan 0.000 0.447 456 Q N -0.960 118.656 119.800 -0.307 0.000 2.119 456 Q HA -0.134 4.182 4.340 -0.040 0.000 0.201 456 Q C 2.324 178.189 176.000 -0.225 0.000 0.972 456 Q CA 1.514 57.178 55.803 -0.231 0.000 0.847 456 Q CB -0.241 28.369 28.738 -0.214 0.000 0.903 456 Q HN 0.538 nan 8.270 nan 0.000 0.433 457 V N 1.496 121.202 119.914 -0.346 0.000 2.295 457 V HA -0.268 3.829 4.120 -0.040 0.000 0.246 457 V C 1.553 177.567 176.094 -0.134 0.000 1.049 457 V CA 2.033 64.132 62.300 -0.335 0.000 1.024 457 V CB -0.449 31.160 31.823 -0.356 0.000 0.648 457 V HN 0.343 nan 8.190 nan 0.000 0.447 458 D N 0.012 120.438 120.400 0.044 0.000 2.097 458 D HA -0.132 4.484 4.640 -0.040 0.000 0.195 458 D C 2.066 178.528 176.300 0.269 0.000 0.989 458 D CA 1.481 55.677 54.000 0.326 0.000 0.827 458 D CB -0.250 40.919 40.800 0.615 0.000 0.966 458 D HN 0.397 nan 8.370 nan 0.000 0.456 459 I N 0.181 120.841 120.570 0.150 0.000 2.179 459 I HA -0.284 3.862 4.170 -0.040 0.000 0.242 459 I C 2.425 178.567 176.117 0.041 0.000 1.088 459 I CA 1.169 62.520 61.300 0.085 0.000 1.357 459 I CB -0.467 37.541 38.000 0.015 0.000 1.051 459 I HN 0.118 nan 8.210 nan 0.000 0.409 460 H N 1.219 120.215 119.070 -0.123 0.000 2.321 460 H HA -0.222 4.311 4.556 -0.039 0.000 0.295 460 H C 2.114 177.297 175.328 -0.241 0.000 1.102 460 H CA 2.051 57.972 56.048 -0.212 0.000 1.266 460 H CB 0.230 29.845 29.762 -0.245 0.000 1.363 460 H HN 0.235 nan 8.280 nan 0.000 0.492 461 E N -0.185 120.045 120.200 0.050 0.000 2.170 461 E HA -0.070 4.256 4.350 -0.040 0.000 0.191 461 E C 2.166 178.839 176.600 0.122 0.000 0.981 461 E CA 0.558 56.941 56.400 -0.028 0.000 0.830 461 E CB 0.017 29.228 29.700 -0.815 0.000 0.775 461 E HN 0.435 nan 8.360 nan 0.000 0.470 462 L N 0.038 121.382 121.223 0.202 0.000 2.187 462 L HA 0.059 4.375 4.340 -0.040 0.000 0.197 462 L C 2.116 179.161 176.870 0.291 0.000 1.090 462 L CA 1.173 56.193 54.840 0.299 0.000 0.781 462 L CB -0.330 41.844 42.059 0.192 0.000 0.956 462 L HN -0.019 nan 8.230 nan 0.000 0.463 463 L N -0.919 120.396 121.223 0.154 0.000 2.307 463 L HA 0.160 4.476 4.340 -0.040 0.000 0.211 463 L C 2.295 179.214 176.870 0.082 0.000 1.099 463 L CA 0.635 55.546 54.840 0.120 0.000 0.816 463 L CB -1.136 40.925 42.059 0.003 0.000 0.952 463 L HN 0.422 nan 8.230 nan 0.000 0.455 464 G N -0.366 108.409 108.800 -0.040 0.000 2.637 464 G HA2 -0.232 3.704 3.960 -0.040 0.000 0.215 464 G HA3 -0.232 3.704 3.960 -0.040 0.000 0.215 464 G C 1.328 176.118 174.900 -0.183 0.000 1.289 464 G CA 0.417 45.386 45.100 -0.219 0.000 0.816 464 G HN 0.281 nan 8.290 nan 0.000 0.580 465 H N 0.813 119.823 119.070 -0.100 0.000 2.457 465 H HA -0.040 4.492 4.556 -0.040 0.000 0.294 465 H C 2.795 178.113 175.328 -0.017 0.000 1.064 465 H CA 1.057 57.056 56.048 -0.083 0.000 1.330 465 H CB -0.634 29.095 29.762 -0.055 0.000 1.395 465 H HN 0.389 nan 8.280 nan 0.000 0.541 466 G N 0.574 109.483 108.800 0.183 0.000 2.534 466 G HA2 -0.137 3.799 3.960 -0.040 0.000 0.217 466 G HA3 -0.137 3.799 3.960 -0.040 0.000 0.217 466 G C 0.867 175.908 174.900 0.235 0.000 1.128 466 G CA 0.589 45.795 45.100 0.176 0.000 0.784 466 G HN 0.453 nan 8.290 nan 0.000 0.542 467 S N -0.825 115.029 115.700 0.256 0.000 2.646 467 S HA 0.685 5.131 4.470 -0.040 0.000 0.276 467 S C 0.131 174.840 174.600 0.182 0.000 1.222 467 S CA 0.095 58.475 58.200 0.300 0.000 1.014 467 S CB 1.808 65.226 63.200 0.363 0.000 0.991 467 S HN 1.635 nan 8.310 nan 0.000 0.533 468 G N 0.412 109.352 108.800 0.234 0.000 2.674 468 G HA2 0.122 4.058 3.960 -0.040 0.000 0.686 468 G HA3 0.122 4.058 3.960 -0.040 0.000 0.686 468 G C -1.209 173.695 174.900 0.007 0.000 1.195 468 G CA -0.714 44.449 45.100 0.105 0.000 0.776 468 G HN 0.850 nan 8.290 nan 0.000 0.654 469 K N 1.546 121.934 120.400 -0.020 0.000 2.507 469 K HA 0.585 4.881 4.320 -0.040 0.000 0.252 469 K C 0.068 176.641 176.600 -0.045 0.000 0.943 469 K CA -1.004 55.281 56.287 -0.004 0.000 0.808 469 K CB 0.994 33.542 32.500 0.081 0.000 1.142 469 K HN 0.528 nan 8.250 nan 0.000 0.426 470 L N 5.564 126.729 121.223 -0.096 0.000 2.360 470 L HA 0.244 4.560 4.340 -0.040 0.000 0.276 470 L C 0.310 177.229 176.870 0.083 0.000 1.121 470 L CA -0.682 54.097 54.840 -0.102 0.000 0.845 470 L CB 0.542 42.338 42.059 -0.439 0.000 1.143 470 L HN 0.506 nan 8.230 nan 0.000 0.452 471 L N 4.395 125.706 121.223 0.148 0.000 2.638 471 L HA 0.103 4.419 4.340 -0.040 0.000 0.273 471 L C 0.052 177.159 176.870 0.395 0.000 1.147 471 L CA 0.360 55.242 54.840 0.070 0.000 0.941 471 L CB -0.514 41.262 42.059 -0.471 0.000 1.251 471 L HN 0.674 nan 8.230 nan 0.000 0.479 472 T N 2.371 117.242 114.554 0.529 0.000 2.893 472 T HA 0.280 4.606 4.350 -0.040 0.000 0.291 472 T C -0.489 174.388 174.700 0.295 0.000 1.028 472 T CA -0.679 61.618 62.100 0.329 0.000 0.995 472 T CB 2.559 71.366 68.868 -0.102 0.000 1.051 472 T HN 0.501 nan 8.240 nan 0.000 0.470 473 E N 2.047 122.322 120.200 0.125 0.000 2.175 473 E HA 0.521 4.847 4.350 -0.040 0.000 0.278 473 E C -1.246 175.080 176.600 -0.456 0.000 0.969 473 E CA -0.511 55.791 56.400 -0.164 0.000 0.796 473 E CB 0.684 30.390 29.700 0.010 0.000 1.104 473 E HN 0.435 nan 8.360 nan 0.000 0.395 474 F N 0.421 120.237 119.950 -0.223 0.000 2.557 474 F HA 0.181 4.684 4.527 -0.040 0.000 0.336 474 F C 2.014 177.707 175.800 -0.178 0.000 1.058 474 F CA -0.496 57.423 58.000 -0.135 0.000 0.988 474 F CB 1.315 40.255 39.000 -0.099 0.000 1.275 474 F HN 0.570 nan 8.300 nan 0.000 0.488 475 T N -3.234 111.377 114.554 0.095 0.000 2.822 475 T HA -0.204 4.122 4.350 -0.040 0.000 0.270 475 T C 0.373 175.054 174.700 -0.031 0.000 1.064 475 T CA 1.870 63.977 62.100 0.013 0.000 1.131 475 T CB -0.268 68.617 68.868 0.029 0.000 0.858 475 T HN 0.469 nan 8.240 nan 0.000 0.483 476 D N 0.579 120.960 120.400 -0.032 0.000 2.735 476 D HA 0.483 5.099 4.640 -0.040 0.000 0.291 476 D C 0.092 176.332 176.300 -0.100 0.000 1.205 476 D CA 0.572 54.531 54.000 -0.069 0.000 0.777 476 D CB 0.485 41.259 40.800 -0.043 0.000 1.234 476 D HN 0.701 nan 8.370 nan 0.000 0.520 477 G N 0.193 108.865 108.800 -0.214 0.000 2.357 477 G HA2 0.133 4.070 3.960 -0.040 0.000 0.643 477 G HA3 0.133 4.070 3.960 -0.040 0.000 0.643 477 G C -1.234 173.462 174.900 -0.341 0.000 1.358 477 G CA -1.087 43.875 45.100 -0.230 0.000 0.986 477 G HN 0.074 nan 8.290 nan 0.000 0.620 478 F N 0.141 120.056 119.950 -0.058 0.000 2.523 478 F HA 0.515 5.018 4.527 -0.040 0.000 0.329 478 F C 1.269 177.079 175.800 0.017 0.000 1.061 478 F CA -0.681 57.265 58.000 -0.090 0.000 0.967 478 F CB 1.815 40.377 39.000 -0.731 0.000 1.218 478 F HN 0.488 nan 8.300 nan 0.000 0.480 479 N N 1.129 120.096 118.700 0.445 0.000 2.322 479 N HA 0.090 4.806 4.740 -0.040 0.000 0.216 479 N C -0.892 174.834 175.510 0.360 0.000 1.144 479 N CA 0.023 53.292 53.050 0.363 0.000 0.830 479 N CB -0.508 38.260 38.487 0.468 0.000 1.034 479 N HN 0.518 nan 8.380 nan 0.000 0.484 480 F N -2.995 117.052 119.950 0.162 0.000 2.711 480 F HA 0.454 4.958 4.527 -0.040 0.000 0.313 480 F C -0.833 174.966 175.800 -0.001 0.000 1.141 480 F CA -1.580 56.450 58.000 0.049 0.000 0.941 480 F CB 0.589 39.598 39.000 0.016 0.000 1.349 480 F HN -0.293 nan 8.300 nan 0.000 0.464 481 D N 2.090 122.534 120.400 0.073 0.000 2.367 481 D HA 0.087 4.703 4.640 -0.040 0.000 0.255 481 D C 0.891 177.102 176.300 -0.149 0.000 1.300 481 D CA 0.274 54.235 54.000 -0.065 0.000 0.959 481 D CB 1.129 41.934 40.800 0.008 0.000 1.064 481 D HN 0.680 nan 8.370 nan 0.000 0.509 482 K N 2.995 123.073 120.400 -0.536 0.000 2.097 482 K HA -0.193 4.103 4.320 -0.040 0.000 0.206 482 K C 1.527 177.964 176.600 -0.271 0.000 1.049 482 K CA 1.358 57.242 56.287 -0.671 0.000 0.933 482 K CB 0.043 31.851 32.500 -1.153 0.000 0.717 482 K HN 0.274 nan 8.250 nan 0.000 0.442 483 E N 0.410 120.501 120.200 -0.181 0.000 2.047 483 E HA -0.062 4.264 4.350 -0.040 0.000 0.191 483 E C -0.308 176.266 176.600 -0.044 0.000 0.987 483 E CA 1.146 57.490 56.400 -0.093 0.000 0.799 483 E CB 0.105 29.765 29.700 -0.067 0.000 0.752 483 E HN 0.212 nan 8.360 nan 0.000 0.449 484 N N 1.201 119.886 118.700 -0.026 0.000 2.841 484 N HA 0.263 4.980 4.740 -0.040 0.000 0.257 484 N C -2.729 172.803 175.510 0.036 0.000 1.396 484 N CA -1.355 51.698 53.050 0.004 0.000 0.823 484 N CB 1.485 39.972 38.487 0.000 0.000 1.162 484 N HN 0.059 nan 8.380 nan 0.000 0.503 485 P HA 0.182 nan 4.420 nan 0.000 0.270 485 P C -2.334 174.982 177.300 0.027 0.000 1.223 485 P CA -0.712 62.454 63.100 0.110 0.000 0.785 485 P CB -0.048 31.710 31.700 0.097 0.000 0.923 486 P HA 0.002 nan 4.420 nan 0.000 0.269 486 P C -0.571 176.733 177.300 0.006 0.000 1.211 486 P CA 0.240 63.272 63.100 -0.113 0.000 0.781 486 P CB 0.212 31.658 31.700 -0.423 0.000 0.877 487 L N 1.455 122.700 121.223 0.037 0.000 2.371 487 L HA 0.422 4.738 4.340 -0.040 0.000 0.272 487 L C 1.414 178.372 176.870 0.146 0.000 1.124 487 L CA 0.554 55.441 54.840 0.078 0.000 0.816 487 L CB -0.221 41.871 42.059 0.056 0.000 1.129 487 L HN 0.444 nan 8.230 nan 0.000 0.448 488 G N 2.252 111.108 108.800 0.092 0.000 2.535 488 G HA2 0.355 4.291 3.960 -0.040 0.000 0.282 488 G HA3 0.355 4.291 3.960 -0.040 0.000 0.282 488 G C 0.881 175.772 174.900 -0.015 0.000 1.350 488 G CA -0.620 44.508 45.100 0.047 0.000 1.039 488 G HN 0.626 nan 8.290 nan 0.000 0.509 489 L N 0.038 121.194 121.223 -0.112 0.000 2.275 489 L HA 0.002 4.318 4.340 -0.040 0.000 0.215 489 L C 2.034 178.864 176.870 -0.066 0.000 1.119 489 L CA 1.224 55.960 54.840 -0.174 0.000 0.790 489 L CB -0.210 41.620 42.059 -0.382 0.000 0.919 489 L HN 0.648 nan 8.230 nan 0.000 0.443 490 D N -1.063 119.330 120.400 -0.012 0.000 2.339 490 D HA 0.049 4.665 4.640 -0.040 0.000 0.217 490 D C 1.493 177.807 176.300 0.023 0.000 1.050 490 D CA 0.742 54.754 54.000 0.020 0.000 0.856 490 D CB 0.268 41.093 40.800 0.042 0.000 0.922 490 D HN 0.188 nan 8.370 nan 0.000 0.518 491 G N 0.053 108.866 108.800 0.021 0.000 2.175 491 G HA2 -0.268 3.669 3.960 -0.040 0.000 0.244 491 G HA3 -0.268 3.669 3.960 -0.040 0.000 0.244 491 G C 0.057 174.976 174.900 0.031 0.000 0.982 491 G CA 0.074 45.190 45.100 0.027 0.000 0.641 491 G HN 0.459 nan 8.290 nan 0.000 0.527 492 K N 0.766 121.187 120.400 0.035 0.000 2.156 492 K HA 0.527 4.824 4.320 -0.040 0.000 0.254 492 K C -2.714 173.912 176.600 0.043 0.000 0.950 492 K CA -2.269 54.039 56.287 0.036 0.000 0.849 492 K CB 1.855 34.377 32.500 0.036 0.000 1.100 492 K HN -0.088 nan 8.250 nan 0.000 0.434 493 P HA -0.093 nan 4.420 nan 0.000 0.261 493 P C -0.327 177.004 177.300 0.051 0.000 1.183 493 P CA -0.289 62.836 63.100 0.043 0.000 0.761 493 P CB 0.267 31.988 31.700 0.035 0.000 0.785 494 V N 1.456 121.406 119.914 0.060 0.000 2.843 494 V HA 0.163 4.259 4.120 -0.040 0.000 0.305 494 V C 1.091 177.222 176.094 0.063 0.000 1.065 494 V CA 0.744 63.082 62.300 0.063 0.000 1.116 494 V CB 0.653 32.519 31.823 0.073 0.000 0.968 494 V HN 0.633 nan 8.190 nan 0.000 0.487 495 S N 0.955 116.695 115.700 0.067 0.000 2.539 495 S HA 0.186 4.632 4.470 -0.040 0.000 0.221 495 S C 0.744 175.419 174.600 0.126 0.000 0.987 495 S CA 0.216 58.472 58.200 0.093 0.000 0.929 495 S CB -0.392 62.846 63.200 0.063 0.000 0.832 495 S HN 1.272 nan 8.310 nan 0.000 0.492 496 T N 0.287 114.884 114.554 0.071 0.000 2.927 496 T HA 0.745 5.071 4.350 -0.040 0.000 0.281 496 T C -0.577 174.175 174.700 0.087 0.000 0.998 496 T CA -0.679 61.413 62.100 -0.014 0.000 1.019 496 T CB 1.101 69.913 68.868 -0.094 0.000 1.061 496 T HN 0.710 nan 8.240 nan 0.000 0.518 497 Y N -2.515 117.725 120.300 -0.100 0.000 2.814 497 Y HA 0.519 5.045 4.550 -0.040 0.000 0.348 497 Y C -2.167 173.683 175.900 -0.083 0.000 1.245 497 Y CA -2.062 56.003 58.100 -0.058 0.000 1.086 497 Y CB 0.551 39.067 38.460 0.093 0.000 1.373 497 Y HN 0.629 nan 8.280 nan 0.000 0.451 498 Y N 2.559 123.015 120.300 0.261 0.000 2.477 498 Y HA 0.414 4.940 4.550 -0.040 0.000 0.349 498 Y C 0.417 176.460 175.900 0.238 0.000 0.977 498 Y CA -0.571 57.612 58.100 0.138 0.000 1.214 498 Y CB 0.865 39.384 38.460 0.099 0.000 1.124 498 Y HN 0.310 nan 8.280 nan 0.000 0.521 499 K N 1.489 121.997 120.400 0.180 0.000 2.234 499 K HA 0.139 4.436 4.320 -0.040 0.000 0.251 499 K C -0.133 176.545 176.600 0.129 0.000 1.011 499 K CA -0.604 55.820 56.287 0.227 0.000 0.889 499 K CB 0.762 33.309 32.500 0.078 0.000 1.011 499 K HN 0.432 nan 8.250 nan 0.000 0.505 500 V N 1.734 121.692 119.914 0.073 0.000 2.644 500 V HA 0.093 4.189 4.120 -0.040 0.000 0.305 500 V C 1.132 177.232 176.094 0.010 0.000 1.053 500 V CA 2.010 64.305 62.300 -0.009 0.000 1.186 500 V CB -0.361 31.454 31.823 -0.013 0.000 0.895 500 V HN 1.014 nan 8.190 nan 0.000 0.490 501 G N 4.101 112.898 108.800 -0.006 0.000 2.284 501 G HA2 -0.231 3.705 3.960 -0.040 0.000 0.247 501 G HA3 -0.231 3.705 3.960 -0.040 0.000 0.247 501 G C 0.135 175.057 174.900 0.036 0.000 1.012 501 G CA 0.371 45.480 45.100 0.014 0.000 0.618 501 G HN 0.833 nan 8.290 nan 0.000 0.521 502 E N 1.700 121.940 120.200 0.067 0.000 2.338 502 E HA 0.489 4.815 4.350 -0.040 0.000 0.272 502 E C 0.693 177.404 176.600 0.185 0.000 1.029 502 E CA 0.598 57.078 56.400 0.133 0.000 0.872 502 E CB 0.882 30.679 29.700 0.163 0.000 1.015 502 E HN 0.500 nan 8.360 nan 0.000 0.417 503 T N -1.375 113.292 114.554 0.188 0.000 2.907 503 T HA 0.113 4.439 4.350 -0.040 0.000 0.290 503 T C 0.691 175.551 174.700 0.267 0.000 1.066 503 T CA -0.963 61.214 62.100 0.128 0.000 1.012 503 T CB 0.898 69.808 68.868 0.071 0.000 1.184 503 T HN 0.778 nan 8.240 nan 0.000 0.522 504 W N 1.169 122.427 121.300 -0.069 0.000 2.317 504 W HA -0.142 4.494 4.660 -0.040 0.000 0.318 504 W C 1.869 178.439 176.519 0.087 0.000 1.227 504 W CA 1.891 59.231 57.345 -0.008 0.000 1.269 504 W CB -0.918 28.422 29.460 -0.201 0.000 1.155 504 W HN 0.932 nan 8.180 nan 0.000 0.484 505 G N 0.388 109.144 108.800 -0.074 0.000 2.418 505 G HA2 -0.347 3.590 3.960 -0.040 0.000 0.217 505 G HA3 -0.347 3.590 3.960 -0.040 0.000 0.217 505 G C 1.660 176.493 174.900 -0.113 0.000 1.158 505 G CA 1.939 46.925 45.100 -0.189 0.000 0.771 505 G HN 0.431 nan 8.290 nan 0.000 0.545 506 S N 0.082 115.774 115.700 -0.014 0.000 2.387 506 S HA 0.012 4.458 4.470 -0.040 0.000 0.226 506 S C 2.099 176.684 174.600 -0.025 0.000 1.026 506 S CA 1.609 59.804 58.200 -0.008 0.000 0.972 506 S CB -0.175 63.039 63.200 0.024 0.000 0.814 506 S HN 0.407 nan 8.310 nan 0.000 0.477 507 K N -0.139 120.283 120.400 0.037 0.000 2.031 507 K HA 0.118 4.414 4.320 -0.040 0.000 0.205 507 K C 1.005 177.491 176.600 -0.191 0.000 1.049 507 K CA 1.137 57.405 56.287 -0.032 0.000 0.939 507 K CB -0.179 32.382 32.500 0.101 0.000 0.717 507 K HN 0.425 nan 8.250 nan 0.000 0.438 508 F N 0.652 120.376 119.950 -0.377 0.000 2.765 508 F HA 0.230 4.733 4.527 -0.040 0.000 0.302 508 F C 1.426 177.010 175.800 -0.360 0.000 1.111 508 F CA 0.419 58.133 58.000 -0.477 0.000 1.359 508 F CB 0.141 38.574 39.000 -0.946 0.000 1.097 508 F HN 0.283 nan 8.300 nan 0.000 0.577 509 G N 0.516 109.228 108.800 -0.147 0.000 2.614 509 G HA2 -0.369 3.567 3.960 -0.040 0.000 0.303 509 G HA3 -0.369 3.567 3.960 -0.040 0.000 0.303 509 G C 1.086 175.931 174.900 -0.092 0.000 1.270 509 G CA 0.594 45.632 45.100 -0.104 0.000 0.988 509 G HN 0.200 nan 8.290 nan 0.000 0.551 510 Q N -0.554 119.227 119.800 -0.030 0.000 2.291 510 Q HA 0.048 4.364 4.340 -0.040 0.000 0.205 510 Q C 2.710 178.739 176.000 0.048 0.000 0.970 510 Q CA 1.354 57.165 55.803 0.012 0.000 0.876 510 Q CB -0.292 28.472 28.738 0.043 0.000 0.935 510 Q HN 0.528 nan 8.270 nan 0.000 0.455 511 L N 0.597 121.855 121.223 0.059 0.000 2.291 511 L HA 0.029 4.346 4.340 -0.040 0.000 0.214 511 L C 1.993 178.910 176.870 0.079 0.000 1.120 511 L CA 1.150 56.089 54.840 0.166 0.000 0.799 511 L CB -0.610 41.598 42.059 0.248 0.000 0.925 511 L HN 0.108 nan 8.230 nan 0.000 0.446 512 A N -0.486 122.222 122.820 -0.186 0.000 1.908 512 A HA -0.121 4.175 4.320 -0.040 0.000 0.218 512 A C 2.342 179.958 177.584 0.053 0.000 1.181 512 A CA 1.631 53.353 52.037 -0.525 0.000 0.627 512 A CB -1.480 16.872 19.000 -1.080 0.000 0.818 512 A HN 0.484 nan 8.150 nan 0.000 0.445 513 G N 0.358 109.204 108.800 0.077 0.000 2.587 513 G HA2 -0.217 3.719 3.960 -0.040 0.000 0.217 513 G HA3 -0.217 3.719 3.960 -0.040 0.000 0.217 513 G C 0.032 175.056 174.900 0.206 0.000 1.240 513 G CA 1.342 46.541 45.100 0.165 0.000 0.794 513 G HN 0.535 nan 8.290 nan 0.000 0.580 514 P HA -0.121 nan 4.420 nan 0.000 0.217 514 P C 1.751 179.064 177.300 0.022 0.000 1.150 514 P CA 0.908 64.132 63.100 0.207 0.000 0.832 514 P CB -0.184 31.719 31.700 0.338 0.000 0.787 515 F N 1.714 121.452 119.950 -0.354 0.000 2.069 515 F HA -0.225 4.278 4.527 -0.040 0.000 0.298 515 F C 2.549 178.164 175.800 -0.308 0.000 1.113 515 F CA 1.971 59.486 58.000 -0.809 0.000 1.214 515 F CB -0.264 38.498 39.000 -0.397 0.000 0.978 515 F HN -0.125 nan 8.300 nan 0.000 0.474 516 E N 0.511 120.945 120.200 0.391 0.000 2.106 516 E HA -0.187 4.139 4.350 -0.040 0.000 0.192 516 E C 1.954 178.620 176.600 0.110 0.000 0.984 516 E CA 1.482 58.009 56.400 0.212 0.000 0.806 516 E CB -0.360 29.497 29.700 0.260 0.000 0.750 516 E HN 0.342 nan 8.360 nan 0.000 0.458 517 E N 0.083 120.390 120.200 0.178 0.000 2.110 517 E HA -0.180 4.146 4.350 -0.040 0.000 0.193 517 E C 2.217 178.836 176.600 0.031 0.000 0.988 517 E CA 1.080 57.594 56.400 0.191 0.000 0.804 517 E CB -0.942 28.912 29.700 0.255 0.000 0.745 517 E HN 0.395 nan 8.360 nan 0.000 0.458 518 C N 1.023 120.296 119.300 -0.046 0.000 2.436 518 C HA -0.073 4.363 4.460 -0.040 0.000 0.277 518 C C 2.843 177.699 174.990 -0.224 0.000 1.241 518 C CA 0.995 59.948 59.018 -0.109 0.000 1.721 518 C CB -0.784 26.871 27.740 -0.141 0.000 2.043 518 C HN 0.405 nan 8.230 nan 0.000 0.472 519 R N 0.403 120.724 120.500 -0.299 0.000 2.096 519 R HA -0.154 4.163 4.340 -0.040 0.000 0.240 519 R C 2.281 178.416 176.300 -0.275 0.000 1.139 519 R CA 2.006 57.934 56.100 -0.286 0.000 0.952 519 R CB -0.525 29.635 30.300 -0.232 0.000 0.854 519 R HN 0.604 nan 8.270 nan 0.000 0.436 520 A N 0.912 123.488 122.820 -0.408 0.000 1.902 520 A HA -0.146 4.150 4.320 -0.040 0.000 0.217 520 A C 1.944 179.212 177.584 -0.526 0.000 1.181 520 A CA 1.365 52.970 52.037 -0.719 0.000 0.623 520 A CB -0.366 17.656 19.000 -1.629 0.000 0.818 520 A HN 0.349 nan 8.150 nan 0.000 0.443 521 E N -0.110 119.920 120.200 -0.283 0.000 2.077 521 E HA -0.116 4.210 4.350 -0.040 0.000 0.193 521 E C 2.190 178.767 176.600 -0.039 0.000 0.989 521 E CA 1.411 57.798 56.400 -0.022 0.000 0.800 521 E CB -0.438 29.296 29.700 0.056 0.000 0.746 521 E HN 0.415 nan 8.360 nan 0.000 0.452 522 V N 1.520 121.395 119.914 -0.066 0.000 2.427 522 V HA -0.197 3.899 4.120 -0.040 0.000 0.248 522 V C 2.407 178.524 176.094 0.037 0.000 1.051 522 V CA 1.077 63.376 62.300 -0.001 0.000 1.048 522 V CB -0.409 31.387 31.823 -0.045 0.000 0.666 522 V HN 0.191 nan 8.190 nan 0.000 0.456 523 I N 0.630 121.183 120.570 -0.028 0.000 2.208 523 I HA -0.270 3.877 4.170 -0.040 0.000 0.245 523 I C 2.673 178.822 176.117 0.053 0.000 1.097 523 I CA 1.547 62.850 61.300 0.005 0.000 1.363 523 I CB -0.525 37.448 38.000 -0.044 0.000 1.051 523 I HN 0.308 nan 8.210 nan 0.000 0.413 524 A N 0.613 123.429 122.820 -0.006 0.000 1.877 524 A HA -0.210 4.087 4.320 -0.040 0.000 0.216 524 A C 2.328 179.923 177.584 0.018 0.000 1.186 524 A CA 1.436 53.471 52.037 -0.004 0.000 0.620 524 A CB -0.442 18.545 19.000 -0.022 0.000 0.822 524 A HN 0.267 nan 8.150 nan 0.000 0.443 525 M N -1.721 117.894 119.600 0.025 0.000 2.159 525 M HA -0.082 4.374 4.480 -0.040 0.000 0.263 525 M C 2.099 178.464 176.300 0.108 0.000 1.063 525 M CA 1.218 56.518 55.300 -0.000 0.000 1.110 525 M CB -1.394 31.192 32.600 -0.024 0.000 1.374 525 M HN 0.565 nan 8.290 nan 0.000 0.411 526 F N 1.032 120.993 119.950 0.019 0.000 2.102 526 F HA -0.156 4.347 4.527 -0.040 0.000 0.298 526 F C 1.950 177.818 175.800 0.112 0.000 1.105 526 F CA 1.484 59.519 58.000 0.058 0.000 1.239 526 F CB -0.109 38.880 39.000 -0.018 0.000 0.991 526 F HN -0.011 nan 8.300 nan 0.000 0.474 527 L N -0.152 121.201 121.223 0.216 0.000 2.554 527 L HA -0.049 4.267 4.340 -0.040 0.000 0.226 527 L C 2.021 178.882 176.870 -0.015 0.000 1.137 527 L CA -0.130 54.757 54.840 0.077 0.000 0.863 527 L CB -0.404 41.676 42.059 0.035 0.000 0.985 527 L HN 0.244 nan 8.230 nan 0.000 0.451 528 L N 0.440 121.667 121.223 0.006 0.000 2.127 528 L HA -0.195 4.121 4.340 -0.040 0.000 0.211 528 L C 2.431 179.298 176.870 -0.005 0.000 1.089 528 L CA 2.374 57.208 54.840 -0.010 0.000 0.757 528 L CB -0.632 41.432 42.059 0.009 0.000 0.899 528 L HN 0.381 nan 8.230 nan 0.000 0.434 529 T N -3.198 111.351 114.554 -0.009 0.000 3.129 529 T HA 0.032 4.358 4.350 -0.040 0.000 0.251 529 T C 0.951 175.599 174.700 -0.087 0.000 1.117 529 T CA -0.280 61.787 62.100 -0.054 0.000 1.034 529 T CB -0.857 67.949 68.868 -0.103 0.000 0.968 529 T HN 0.359 nan 8.240 nan 0.000 0.526 530 N N 1.831 120.494 118.700 -0.062 0.000 2.497 530 N HA 0.057 4.774 4.740 -0.040 0.000 0.268 530 N C 0.939 176.465 175.510 0.026 0.000 1.171 530 N CA -0.240 52.797 53.050 -0.021 0.000 0.948 530 N CB 1.003 39.498 38.487 0.014 0.000 1.069 530 N HN 0.013 nan 8.380 nan 0.000 0.460 531 K N 3.678 124.101 120.400 0.039 0.000 2.032 531 K HA -0.189 4.107 4.320 -0.040 0.000 0.209 531 K C 1.532 178.194 176.600 0.103 0.000 1.048 531 K CA 1.358 57.680 56.287 0.058 0.000 0.927 531 K CB -0.195 32.331 32.500 0.044 0.000 0.712 531 K HN 0.631 nan 8.250 nan 0.000 0.441 532 K N 0.728 121.221 120.400 0.155 0.000 2.097 532 K HA -0.062 4.234 4.320 -0.040 0.000 0.205 532 K C 2.093 178.813 176.600 0.200 0.000 1.050 532 K CA 0.580 56.991 56.287 0.207 0.000 0.938 532 K CB 0.065 32.733 32.500 0.279 0.000 0.718 532 K HN -0.061 nan 8.250 nan 0.000 0.442 533 I N 1.794 122.432 120.570 0.113 0.000 2.127 533 I HA -0.318 3.829 4.170 -0.040 0.000 0.241 533 I C 2.304 178.544 176.117 0.204 0.000 1.075 533 I CA 1.479 62.763 61.300 -0.027 0.000 1.334 533 I CB -0.941 36.974 38.000 -0.141 0.000 1.040 533 I HN 0.279 nan 8.210 nan 0.000 0.405 534 L N 0.093 121.433 121.223 0.195 0.000 2.042 534 L HA -0.250 4.066 4.340 -0.040 0.000 0.210 534 L C 2.323 179.289 176.870 0.160 0.000 1.076 534 L CA 1.327 56.331 54.840 0.274 0.000 0.749 534 L CB -0.713 41.455 42.059 0.182 0.000 0.893 534 L HN 0.243 nan 8.230 nan 0.000 0.432 535 D N 0.413 120.846 120.400 0.053 0.000 2.104 535 D HA -0.191 4.425 4.640 -0.040 0.000 0.194 535 D C 2.278 178.530 176.300 -0.079 0.000 0.994 535 D CA 1.407 55.368 54.000 -0.066 0.000 0.830 535 D CB -0.112 40.760 40.800 0.120 0.000 0.959 535 D HN 0.310 nan 8.370 nan 0.000 0.452 536 I N -0.075 120.476 120.570 -0.032 0.000 2.264 536 I HA -0.272 3.874 4.170 -0.040 0.000 0.248 536 I C 1.685 177.646 176.117 -0.260 0.000 1.111 536 I CA 0.887 62.092 61.300 -0.159 0.000 1.382 536 I CB -0.177 37.655 38.000 -0.280 0.000 1.060 536 I HN -0.084 nan 8.210 nan 0.000 0.418 537 F N 0.424 120.361 119.950 -0.022 0.000 2.797 537 F HA 0.219 4.722 4.527 -0.040 0.000 0.302 537 F C 1.719 177.320 175.800 -0.332 0.000 1.130 537 F CA 0.669 58.648 58.000 -0.036 0.000 1.387 537 F CB -0.024 39.069 39.000 0.156 0.000 1.107 537 F HN 0.169 nan 8.300 nan 0.000 0.577 538 G N -0.292 108.325 108.800 -0.305 0.000 2.134 538 G HA2 -0.270 3.667 3.960 -0.040 0.000 0.209 538 G HA3 -0.270 3.667 3.960 -0.040 0.000 0.209 538 G C -0.144 174.279 174.900 -0.794 0.000 0.993 538 G CA -0.611 44.170 45.100 -0.532 0.000 0.669 538 G HN 0.177 nan 8.290 nan 0.000 0.519 539 F N 1.774 121.553 119.950 -0.285 0.000 2.291 539 F HA 0.527 5.030 4.527 -0.040 0.000 0.368 539 F C 1.277 176.950 175.800 -0.211 0.000 1.085 539 F CA -0.948 56.969 58.000 -0.139 0.000 1.165 539 F CB 0.663 39.667 39.000 0.006 0.000 1.429 539 F HN 0.116 nan 8.300 nan 0.000 0.503 540 H N 0.076 119.256 119.070 0.182 0.000 2.553 540 H HA 0.046 4.579 4.556 -0.040 0.000 0.276 540 H C 0.159 175.549 175.328 0.104 0.000 0.979 540 H CA 0.359 56.477 56.048 0.117 0.000 1.268 540 H CB 0.451 30.254 29.762 0.068 0.000 1.450 540 H HN 0.450 nan 8.280 nan 0.000 0.527 541 D N 1.093 121.626 120.400 0.220 0.000 2.175 541 D HA 0.010 4.627 4.640 -0.040 0.000 0.248 541 D C 1.239 177.602 176.300 0.105 0.000 1.047 541 D CA -0.416 53.670 54.000 0.144 0.000 0.883 541 D CB 3.047 43.925 40.800 0.130 0.000 1.180 541 D HN -0.122 nan 8.370 nan 0.000 0.438 542 V N 1.923 121.875 119.914 0.064 0.000 2.469 542 V HA -0.262 3.834 4.120 -0.040 0.000 0.251 542 V C 2.243 178.340 176.094 0.005 0.000 1.064 542 V CA 2.522 64.838 62.300 0.027 0.000 1.066 542 V CB -0.578 31.250 31.823 0.008 0.000 0.667 542 V HN 0.761 nan 8.190 nan 0.000 0.461 543 E N 0.223 120.434 120.200 0.018 0.000 2.031 543 E HA -0.215 4.111 4.350 -0.040 0.000 0.193 543 E C 2.310 178.892 176.600 -0.030 0.000 0.994 543 E CA 1.789 58.187 56.400 -0.005 0.000 0.800 543 E CB -0.271 29.444 29.700 0.023 0.000 0.752 543 E HN 0.823 nan 8.360 nan 0.000 0.447 544 S N -0.048 115.679 115.700 0.045 0.000 2.406 544 S HA -0.174 4.273 4.470 -0.040 0.000 0.228 544 S C 2.000 176.548 174.600 -0.088 0.000 1.020 544 S CA 0.924 59.161 58.200 0.063 0.000 0.965 544 S CB -0.271 63.124 63.200 0.324 0.000 0.798 544 S HN 0.306 nan 8.310 nan 0.000 0.488 545 Q N 1.113 120.898 119.800 -0.024 0.000 2.030 545 Q HA -0.150 4.166 4.340 -0.040 0.000 0.204 545 Q C 1.725 177.630 176.000 -0.159 0.000 0.986 545 Q CA 1.780 57.532 55.803 -0.085 0.000 0.843 545 Q CB -0.355 28.381 28.738 -0.002 0.000 0.904 545 Q HN 0.538 nan 8.270 nan 0.000 0.420 546 D N 0.363 120.685 120.400 -0.129 0.000 2.218 546 D HA -0.118 4.498 4.640 -0.040 0.000 0.204 546 D C 1.575 177.776 176.300 -0.165 0.000 0.976 546 D CA 1.114 55.036 54.000 -0.130 0.000 0.853 546 D CB 0.000 40.730 40.800 -0.118 0.000 0.939 546 D HN 0.201 nan 8.370 nan 0.000 0.481 547 K N 0.159 120.374 120.400 -0.308 0.000 2.062 547 K HA -0.030 4.266 4.320 -0.040 0.000 0.205 547 K C 2.170 178.487 176.600 -0.472 0.000 1.051 547 K CA 0.459 56.450 56.287 -0.493 0.000 0.941 547 K CB 0.003 31.849 32.500 -1.091 0.000 0.719 547 K HN -0.019 nan 8.250 nan 0.000 0.440 548 V N 2.034 121.649 119.914 -0.498 0.000 2.343 548 V HA -0.258 3.838 4.120 -0.040 0.000 0.247 548 V C 2.194 178.195 176.094 -0.156 0.000 1.051 548 V CA 1.647 63.740 62.300 -0.345 0.000 1.036 548 V CB -0.423 31.017 31.823 -0.637 0.000 0.654 548 V HN 0.268 nan 8.190 nan 0.000 0.451 549 I N -1.076 119.433 120.570 -0.101 0.000 2.127 549 I HA -0.302 3.844 4.170 -0.040 0.000 0.241 549 I C 2.468 178.698 176.117 0.188 0.000 1.075 549 I CA 2.184 63.519 61.300 0.058 0.000 1.334 549 I CB -0.565 37.454 38.000 0.032 0.000 1.040 549 I HN 0.337 nan 8.210 nan 0.000 0.405 550 Y N 1.867 122.149 120.300 -0.029 0.000 2.128 550 Y HA -0.307 4.219 4.550 -0.039 0.000 0.284 550 Y C 2.518 178.474 175.900 0.095 0.000 1.154 550 Y CA 1.292 59.397 58.100 0.008 0.000 1.149 550 Y CB -0.686 37.739 38.460 -0.057 0.000 0.976 550 Y HN 0.141 nan 8.280 nan 0.000 0.505 551 A N -0.205 122.605 122.820 -0.016 0.000 1.972 551 A HA -0.082 4.214 4.320 -0.040 0.000 0.219 551 A C 2.529 180.124 177.584 0.018 0.000 1.169 551 A CA 1.662 53.671 52.037 -0.047 0.000 0.635 551 A CB -1.596 17.387 19.000 -0.028 0.000 0.810 551 A HN 0.581 nan 8.150 nan 0.000 0.446 552 G N -1.695 107.139 108.800 0.058 0.000 2.404 552 G HA2 -0.183 3.753 3.960 -0.040 0.000 0.215 552 G HA3 -0.183 3.753 3.960 -0.040 0.000 0.215 552 G C 1.468 176.432 174.900 0.106 0.000 1.174 552 G CA 1.137 46.278 45.100 0.068 0.000 0.780 552 G HN 0.519 nan 8.290 nan 0.000 0.537 553 Y N -0.198 120.134 120.300 0.052 0.000 2.200 553 Y HA 0.023 4.550 4.550 -0.039 0.000 0.290 553 Y C 2.597 178.539 175.900 0.069 0.000 1.137 553 Y CA 0.948 59.088 58.100 0.067 0.000 1.163 553 Y CB -0.363 38.066 38.460 -0.052 0.000 0.988 553 Y HN 0.183 nan 8.280 nan 0.000 0.518 554 L N 0.274 121.555 121.223 0.098 0.000 2.046 554 L HA -0.231 4.085 4.340 -0.040 0.000 0.208 554 L C 2.416 179.417 176.870 0.219 0.000 1.077 554 L CA 1.875 56.739 54.840 0.041 0.000 0.747 554 L CB -0.887 41.088 42.059 -0.140 0.000 0.896 554 L HN 0.285 nan 8.230 nan 0.000 0.432 555 Q N -1.442 118.543 119.800 0.309 0.000 2.124 555 Q HA -0.266 4.050 4.340 -0.040 0.000 0.202 555 Q C 2.213 178.375 176.000 0.270 0.000 0.977 555 Q CA 2.033 58.062 55.803 0.376 0.000 0.850 555 Q CB -0.120 28.773 28.738 0.258 0.000 0.901 555 Q HN 0.519 nan 8.270 nan 0.000 0.429 556 M N 0.156 119.896 119.600 0.233 0.000 2.132 556 M HA -0.017 4.439 4.480 -0.040 0.000 0.263 556 M C 1.903 178.319 176.300 0.193 0.000 1.065 556 M CA 1.826 57.246 55.300 0.200 0.000 1.122 556 M CB -0.516 32.204 32.600 0.200 0.000 1.365 556 M HN 0.226 nan 8.290 nan 0.000 0.411 557 A N 0.283 123.274 122.820 0.286 0.000 1.883 557 A HA -0.242 4.054 4.320 -0.040 0.000 0.217 557 A C 2.388 180.071 177.584 0.164 0.000 1.186 557 A CA 2.250 54.423 52.037 0.226 0.000 0.624 557 A CB -0.907 18.234 19.000 0.235 0.000 0.822 557 A HN 0.624 nan 8.150 nan 0.000 0.444 558 R N -0.467 120.145 120.500 0.187 0.000 2.081 558 R HA -0.100 4.217 4.340 -0.040 0.000 0.235 558 R C 2.302 178.742 176.300 0.233 0.000 1.131 558 R CA 1.531 57.757 56.100 0.209 0.000 0.960 558 R CB -0.452 29.957 30.300 0.183 0.000 0.856 558 R HN 0.436 nan 8.270 nan 0.000 0.436 559 A N 0.199 123.153 122.820 0.222 0.000 1.940 559 A HA -0.086 4.210 4.320 -0.040 0.000 0.219 559 A C 2.337 180.053 177.584 0.220 0.000 1.176 559 A CA 1.716 53.888 52.037 0.225 0.000 0.631 559 A CB -1.190 17.936 19.000 0.211 0.000 0.814 559 A HN 0.599 nan 8.150 nan 0.000 0.446 560 G N -0.625 108.274 108.800 0.165 0.000 2.443 560 G HA2 -0.056 3.880 3.960 -0.040 0.000 0.219 560 G HA3 -0.056 3.880 3.960 -0.040 0.000 0.219 560 G C 1.498 176.569 174.900 0.285 0.000 1.131 560 G CA 0.981 46.180 45.100 0.164 0.000 0.775 560 G HN 0.444 nan 8.290 nan 0.000 0.547 561 L N -0.293 121.068 121.223 0.231 0.000 2.127 561 L HA 0.199 4.516 4.340 -0.040 0.000 0.203 561 L C 2.715 179.749 176.870 0.273 0.000 1.080 561 L CA 0.186 55.161 54.840 0.225 0.000 0.768 561 L CB -0.264 41.879 42.059 0.140 0.000 0.924 561 L HN 0.123 nan 8.230 nan 0.000 0.444 562 L N -0.072 121.340 121.223 0.314 0.000 2.191 562 L HA -0.177 4.140 4.340 -0.040 0.000 0.212 562 L C 2.764 179.858 176.870 0.373 0.000 1.103 562 L CA 0.899 55.945 54.840 0.343 0.000 0.769 562 L CB -0.749 41.507 42.059 0.329 0.000 0.908 562 L HN 0.255 nan 8.230 nan 0.000 0.438 563 A N 0.194 123.260 122.820 0.410 0.000 2.070 563 A HA -0.134 4.162 4.320 -0.040 0.000 0.220 563 A C 2.219 180.133 177.584 0.551 0.000 1.159 563 A CA 1.044 53.402 52.037 0.535 0.000 0.656 563 A CB -0.581 18.695 19.000 0.459 0.000 0.800 563 A HN 0.401 nan 8.150 nan 0.000 0.453 564 L N -0.587 120.845 121.223 0.349 0.000 2.261 564 L HA -0.233 4.084 4.340 -0.040 0.000 0.216 564 L C 2.505 179.456 176.870 0.135 0.000 1.114 564 L CA 1.669 56.611 54.840 0.170 0.000 0.777 564 L CB -0.494 41.625 42.059 0.100 0.000 0.910 564 L HN 0.628 nan 8.230 nan 0.000 0.440 565 E N 0.402 120.649 120.200 0.079 0.000 2.160 565 E HA -0.232 4.094 4.350 -0.040 0.000 0.195 565 E C 1.008 177.442 176.600 -0.275 0.000 0.991 565 E CA 1.330 57.623 56.400 -0.178 0.000 0.810 565 E CB 0.011 29.460 29.700 -0.419 0.000 0.742 565 E HN 0.592 nan 8.360 nan 0.000 0.466 566 Y N -1.349 119.052 120.300 0.168 0.000 2.583 566 Y HA 0.192 4.717 4.550 -0.040 0.000 0.294 566 Y C -0.448 175.522 175.900 0.116 0.000 1.170 566 Y CA -0.566 57.631 58.100 0.161 0.000 1.265 566 Y CB -0.140 38.452 38.460 0.221 0.000 1.119 566 Y HN 0.135 nan 8.280 nan 0.000 0.522 567 W N 1.740 122.893 121.300 -0.244 0.000 2.532 567 W HA 0.436 5.072 4.660 -0.040 0.000 0.321 567 W C -0.877 175.383 176.519 -0.432 0.000 1.037 567 W CA -1.431 55.504 57.345 -0.682 0.000 1.220 567 W CB 0.865 29.496 29.460 -1.383 0.000 1.361 567 W HN -0.191 nan 8.180 nan 0.000 0.468 568 N N 7.886 125.954 118.700 -1.054 0.000 2.415 568 N HA 0.215 4.931 4.740 -0.040 0.000 0.246 568 N C -1.414 173.188 175.510 -1.514 0.000 1.078 568 N CA -2.103 50.382 53.050 -0.942 0.000 0.942 568 N CB 1.625 39.779 38.487 -0.554 0.000 1.140 568 N HN 0.250 nan 8.380 nan 0.000 0.501 569 P HA -0.108 nan 4.420 nan 0.000 0.222 569 P C 0.356 177.274 177.300 -0.636 0.000 1.147 569 P CA 1.268 63.629 63.100 -1.230 0.000 0.790 569 P CB 0.526 31.925 31.700 -0.501 0.000 0.780 570 K N -0.341 119.764 120.400 -0.492 0.000 2.098 570 K HA -0.001 4.295 4.320 -0.040 0.000 0.203 570 K C 2.138 178.578 176.600 -0.266 0.000 1.051 570 K CA 1.893 58.005 56.287 -0.292 0.000 0.957 570 K CB -0.568 31.800 32.500 -0.220 0.000 0.738 570 K HN 0.240 nan 8.250 nan 0.000 0.447 571 T N -3.262 111.091 114.554 -0.335 0.000 3.015 571 T HA 0.198 4.524 4.350 -0.040 0.000 0.250 571 T C 1.479 176.032 174.700 -0.246 0.000 1.057 571 T CA 0.479 62.436 62.100 -0.239 0.000 1.066 571 T CB 0.571 69.320 68.868 -0.199 0.000 0.959 571 T HN 0.319 nan 8.240 nan 0.000 0.488 572 G N 1.703 110.229 108.800 -0.457 0.000 2.148 572 G HA2 -0.242 3.695 3.960 -0.040 0.000 0.254 572 G HA3 -0.242 3.695 3.960 -0.040 0.000 0.254 572 G C -0.125 174.673 174.900 -0.171 0.000 0.981 572 G CA 0.272 45.204 45.100 -0.280 0.000 0.670 572 G HN 0.690 nan 8.290 nan 0.000 0.528 573 K N -0.767 119.450 120.400 -0.304 0.000 2.130 573 K HA 0.479 4.775 4.320 -0.040 0.000 0.268 573 K C -0.247 176.275 176.600 -0.129 0.000 0.983 573 K CA -0.826 55.402 56.287 -0.098 0.000 0.893 573 K CB 1.079 33.552 32.500 -0.045 0.000 1.066 573 K HN 0.187 nan 8.250 nan 0.000 0.450 574 W N 0.139 121.510 121.300 0.118 0.000 2.251 574 W HA 0.232 4.868 4.660 -0.040 0.000 0.329 574 W C 1.334 177.904 176.519 0.086 0.000 1.234 574 W CA -0.157 57.274 57.345 0.143 0.000 1.228 574 W CB 1.072 30.617 29.460 0.143 0.000 1.135 574 W HN 0.849 nan 8.180 nan 0.000 0.576 575 G N 0.838 109.852 108.800 0.357 0.000 2.796 575 G HA2 0.072 4.008 3.960 -0.040 0.000 0.210 575 G HA3 0.072 4.008 3.960 -0.040 0.000 0.210 575 G C -0.018 174.987 174.900 0.175 0.000 1.146 575 G CA 0.096 45.336 45.100 0.234 0.000 0.779 575 G HN 0.444 nan 8.290 nan 0.000 0.535 576 Q N -0.771 119.108 119.800 0.131 0.000 2.268 576 Q HA 0.224 4.540 4.340 -0.040 0.000 0.266 576 Q C -2.253 173.619 176.000 -0.214 0.000 1.006 576 Q CA -1.809 53.903 55.803 -0.151 0.000 0.824 576 Q CB 3.313 31.710 28.738 -0.569 0.000 1.306 576 Q HN -0.114 nan 8.270 nan 0.000 0.424 577 P HA -0.267 nan 4.420 nan 0.000 0.215 577 P C 0.960 178.257 177.300 -0.005 0.000 1.157 577 P CA 1.616 64.741 63.100 0.042 0.000 0.874 577 P CB 0.059 31.862 31.700 0.171 0.000 0.790 578 H N -1.884 117.220 119.070 0.058 0.000 2.387 578 H HA -0.001 4.531 4.556 -0.039 0.000 0.299 578 H C 1.638 176.977 175.328 0.018 0.000 1.090 578 H CA 1.190 57.268 56.048 0.050 0.000 1.332 578 H CB -1.257 28.531 29.762 0.043 0.000 1.386 578 H HN 0.082 nan 8.280 nan 0.000 0.516 579 M N 1.036 120.443 119.600 -0.323 0.000 2.099 579 M HA -0.112 4.344 4.480 -0.040 0.000 0.262 579 M C 2.511 178.628 176.300 -0.305 0.000 1.067 579 M CA 1.244 56.469 55.300 -0.125 0.000 1.124 579 M CB -0.959 31.636 32.600 -0.007 0.000 1.353 579 M HN 0.367 nan 8.290 nan 0.000 0.410 580 Q N 0.019 119.453 119.800 -0.609 0.000 2.124 580 Q HA -0.135 4.182 4.340 -0.040 0.000 0.202 580 Q C 1.980 177.660 176.000 -0.534 0.000 0.977 580 Q CA 1.946 56.962 55.803 -1.311 0.000 0.850 580 Q CB 0.011 28.067 28.738 -1.137 0.000 0.901 580 Q HN 0.471 nan 8.270 nan 0.000 0.429 581 A N 1.013 123.750 122.820 -0.138 0.000 1.873 581 A HA -0.175 4.121 4.320 -0.040 0.000 0.215 581 A C 2.070 179.664 177.584 0.017 0.000 1.186 581 A CA 1.428 53.511 52.037 0.076 0.000 0.616 581 A CB -0.474 18.601 19.000 0.124 0.000 0.823 581 A HN 0.372 nan 8.150 nan 0.000 0.442 582 R N -1.803 118.701 120.500 0.006 0.000 2.081 582 R HA -0.131 4.185 4.340 -0.040 0.000 0.235 582 R C 2.027 178.308 176.300 -0.032 0.000 1.131 582 R CA 1.631 57.740 56.100 0.014 0.000 0.960 582 R CB -0.567 29.785 30.300 0.086 0.000 0.856 582 R HN 0.611 nan 8.270 nan 0.000 0.436 583 F N 1.931 121.776 119.950 -0.174 0.000 2.095 583 F HA -0.260 4.243 4.527 -0.040 0.000 0.298 583 F C 2.490 178.165 175.800 -0.209 0.000 1.104 583 F CA 1.855 59.761 58.000 -0.157 0.000 1.232 583 F CB -0.460 38.450 39.000 -0.151 0.000 0.987 583 F HN 0.008 nan 8.300 nan 0.000 0.475 584 S N 0.440 115.982 115.700 -0.262 0.000 2.399 584 S HA -0.210 4.236 4.470 -0.040 0.000 0.231 584 S C 2.039 176.371 174.600 -0.447 0.000 1.022 584 S CA 1.612 59.589 58.200 -0.372 0.000 0.983 584 S CB -1.215 61.886 63.200 -0.166 0.000 0.803 584 S HN 0.551 nan 8.310 nan 0.000 0.480 585 I N 0.869 121.245 120.570 -0.323 0.000 2.333 585 I HA -0.070 4.076 4.170 -0.040 0.000 0.246 585 I C 2.874 178.490 176.117 -0.837 0.000 1.106 585 I CA 1.244 62.272 61.300 -0.453 0.000 1.411 585 I CB -0.379 37.436 38.000 -0.309 0.000 1.082 585 I HN 0.331 nan 8.210 nan 0.000 0.420 586 M N 1.464 120.676 119.600 -0.647 0.000 2.159 586 M HA -0.237 4.219 4.480 -0.040 0.000 0.263 586 M C 2.238 178.270 176.300 -0.448 0.000 1.063 586 M CA 1.910 56.896 55.300 -0.523 0.000 1.110 586 M CB -0.648 31.791 32.600 -0.268 0.000 1.374 586 M HN 0.128 nan 8.290 nan 0.000 0.411 587 K N -0.817 119.209 120.400 -0.624 0.000 2.148 587 K HA -0.120 4.176 4.320 -0.040 0.000 0.204 587 K C 1.630 178.068 176.600 -0.269 0.000 1.050 587 K CA 1.808 57.779 56.287 -0.527 0.000 0.942 587 K CB -0.006 32.024 32.500 -0.783 0.000 0.724 587 K HN 0.356 nan 8.250 nan 0.000 0.446 588 T N 1.034 115.369 114.554 -0.365 0.000 2.708 588 T HA -0.108 4.219 4.350 -0.040 0.000 0.266 588 T C 1.442 176.219 174.700 0.129 0.000 1.037 588 T CA 1.226 63.197 62.100 -0.215 0.000 1.146 588 T CB -0.257 68.320 68.868 -0.485 0.000 0.865 588 T HN 0.109 nan 8.240 nan 0.000 0.435 589 F N 1.122 121.110 119.950 0.064 0.000 2.095 589 F HA -0.020 4.483 4.527 -0.040 0.000 0.298 589 F C 2.392 178.304 175.800 0.187 0.000 1.104 589 F CA 0.586 58.737 58.000 0.252 0.000 1.232 589 F CB -1.105 38.019 39.000 0.207 0.000 0.987 589 F HN 0.151 nan 8.300 nan 0.000 0.475 590 M N -0.383 119.346 119.600 0.215 0.000 2.200 590 M HA -0.150 4.306 4.480 -0.040 0.000 0.265 590 M C 1.353 177.665 176.300 0.019 0.000 1.066 590 M CA 1.885 57.230 55.300 0.075 0.000 1.127 590 M CB -0.020 32.558 32.600 -0.037 0.000 1.379 590 M HN 0.011 nan 8.290 nan 0.000 0.420 591 K N -2.064 118.316 120.400 -0.033 0.000 2.402 591 K HA 0.140 4.436 4.320 -0.040 0.000 0.203 591 K C 0.430 176.811 176.600 -0.364 0.000 1.077 591 K CA 0.046 56.215 56.287 -0.197 0.000 1.051 591 K CB 0.665 32.994 32.500 -0.284 0.000 0.907 591 K HN 0.418 nan 8.250 nan 0.000 0.554 592 H N 0.112 119.168 119.070 -0.023 0.000 2.785 592 H HA 0.141 4.673 4.556 -0.040 0.000 0.268 592 H C 0.147 175.493 175.328 0.030 0.000 1.153 592 H CA -0.080 55.954 56.048 -0.023 0.000 1.111 592 H CB 0.916 30.621 29.762 -0.096 0.000 1.633 592 H HN 0.057 nan 8.280 nan 0.000 0.576 593 S N 0.562 116.345 115.700 0.140 0.000 2.632 593 S HA 0.052 4.498 4.470 -0.040 0.000 0.271 593 S C 1.697 176.325 174.600 0.046 0.000 1.260 593 S CA -0.019 58.240 58.200 0.098 0.000 1.010 593 S CB 1.751 65.030 63.200 0.132 0.000 0.965 593 S HN 0.301 nan 8.310 nan 0.000 0.534 594 T N -2.368 112.192 114.554 0.010 0.000 3.007 594 T HA 0.019 4.345 4.350 -0.040 0.000 0.270 594 T C 0.140 174.843 174.700 0.005 0.000 1.107 594 T CA 0.886 62.990 62.100 0.006 0.000 1.118 594 T CB -0.432 68.432 68.868 -0.006 0.000 0.889 594 T HN 0.674 nan 8.240 nan 0.000 0.506 595 D N 0.435 120.843 120.400 0.013 0.000 2.549 595 D HA 0.294 4.911 4.640 -0.040 0.000 0.251 595 D C 0.534 176.882 176.300 0.079 0.000 1.153 595 D CA -0.571 53.450 54.000 0.035 0.000 0.861 595 D CB 1.779 42.596 40.800 0.028 0.000 1.207 595 D HN 0.082 nan 8.370 nan 0.000 0.543 596 K N 1.848 122.278 120.400 0.049 0.000 2.281 596 K HA -0.080 4.216 4.320 -0.040 0.000 0.203 596 K C 0.686 177.323 176.600 0.062 0.000 1.046 596 K CA 0.733 57.046 56.287 0.043 0.000 0.938 596 K CB 0.255 32.762 32.500 0.011 0.000 0.737 596 K HN 0.249 nan 8.250 nan 0.000 0.458 597 N N 0.167 118.912 118.700 0.074 0.000 2.314 597 N HA -0.016 4.701 4.740 -0.040 0.000 0.200 597 N C 0.814 176.393 175.510 0.116 0.000 1.135 597 N CA 0.107 53.197 53.050 0.067 0.000 0.835 597 N CB 0.048 38.562 38.487 0.044 0.000 0.989 597 N HN 0.105 nan 8.380 nan 0.000 0.478 598 F N 1.066 121.011 119.950 -0.008 0.000 2.113 598 F HA 0.105 4.608 4.527 -0.040 0.000 0.297 598 F C 0.462 176.265 175.800 0.004 0.000 1.103 598 F CA 0.665 58.655 58.000 -0.017 0.000 1.248 598 F CB 0.102 39.089 39.000 -0.022 0.000 0.999 598 F HN -0.034 nan 8.300 nan 0.000 0.475 599 L N 1.483 122.623 121.223 -0.139 0.000 2.372 599 L HA 0.446 4.763 4.340 -0.040 0.000 0.274 599 L C -1.134 175.695 176.870 -0.068 0.000 0.988 599 L CA -0.408 54.312 54.840 -0.199 0.000 0.833 599 L CB 1.383 43.346 42.059 -0.160 0.000 1.236 599 L HN -0.029 nan 8.230 nan 0.000 0.410 600 K N 4.569 124.931 120.400 -0.063 0.000 2.443 600 K HA 0.714 5.010 4.320 -0.040 0.000 0.251 600 K C -1.590 174.986 176.600 -0.040 0.000 0.972 600 K CA -0.747 55.513 56.287 -0.045 0.000 0.833 600 K CB 2.349 34.834 32.500 -0.025 0.000 1.317 600 K HN 0.532 nan 8.250 nan 0.000 0.441 601 L N 2.147 123.330 121.223 -0.067 0.000 2.319 601 L HA 0.366 4.682 4.340 -0.040 0.000 0.281 601 L C -0.526 176.336 176.870 -0.014 0.000 1.005 601 L CA -0.518 54.283 54.840 -0.065 0.000 0.828 601 L CB 1.629 43.502 42.059 -0.309 0.000 1.227 601 L HN 0.497 nan 8.230 nan 0.000 0.415 602 E N 4.546 124.794 120.200 0.079 0.000 2.044 602 E HA 0.290 4.616 4.350 -0.040 0.000 0.282 602 E C -0.470 176.211 176.600 0.135 0.000 1.031 602 E CA -0.627 55.820 56.400 0.079 0.000 0.824 602 E CB 1.099 30.842 29.700 0.071 0.000 1.076 602 E HN 0.397 nan 8.360 nan 0.000 0.395 603 M N 2.859 122.515 119.600 0.093 0.000 2.243 603 M HA 0.080 4.536 4.480 -0.040 0.000 0.341 603 M C 0.452 176.811 176.300 0.098 0.000 1.130 603 M CA -0.478 54.896 55.300 0.123 0.000 1.162 603 M CB -0.174 32.463 32.600 0.062 0.000 1.497 603 M HN 0.387 nan 8.290 nan 0.000 0.456 604 N N 0.922 119.686 118.700 0.107 0.000 2.347 604 N HA 0.084 4.800 4.740 -0.040 0.000 0.253 604 N C 0.653 176.194 175.510 0.051 0.000 1.274 604 N CA -0.008 53.084 53.050 0.069 0.000 0.941 604 N CB 0.023 38.548 38.487 0.062 0.000 1.200 604 N HN 0.637 nan 8.380 nan 0.000 0.514 605 S N -1.972 113.749 115.700 0.036 0.000 2.442 605 S HA -0.155 4.291 4.470 -0.040 0.000 0.236 605 S C 1.172 175.788 174.600 0.026 0.000 1.007 605 S CA 1.227 59.443 58.200 0.026 0.000 0.965 605 S CB -1.236 61.975 63.200 0.019 0.000 0.773 605 S HN 0.832 nan 8.310 nan 0.000 0.504 606 T N -1.320 113.253 114.554 0.032 0.000 3.105 606 T HA 0.291 4.617 4.350 -0.040 0.000 0.253 606 T C 0.274 174.998 174.700 0.040 0.000 1.047 606 T CA -0.349 61.769 62.100 0.030 0.000 0.944 606 T CB -0.489 68.395 68.868 0.025 0.000 1.016 606 T HN 0.279 nan 8.240 nan 0.000 0.544 607 N N 3.007 121.738 118.700 0.052 0.000 2.716 607 N HA -0.142 4.575 4.740 -0.040 0.000 0.250 607 N C -0.469 175.090 175.510 0.082 0.000 1.033 607 N CA 1.472 54.561 53.050 0.064 0.000 0.727 607 N CB -1.162 37.349 38.487 0.040 0.000 0.950 607 N HN 0.897 nan 8.380 nan 0.000 0.541 608 D N -2.100 118.356 120.400 0.093 0.000 2.582 608 D HA 0.328 4.944 4.640 -0.040 0.000 0.246 608 D C -0.356 176.024 176.300 0.133 0.000 1.334 608 D CA -0.165 53.897 54.000 0.102 0.000 0.805 608 D CB 0.717 41.555 40.800 0.063 0.000 1.087 608 D HN 0.151 nan 8.370 nan 0.000 0.499 609 D N -0.369 120.134 120.400 0.172 0.000 2.683 609 D HA 0.442 5.059 4.640 -0.040 0.000 0.246 609 D C -1.662 174.794 176.300 0.259 0.000 1.238 609 D CA -0.645 53.462 54.000 0.178 0.000 0.759 609 D CB 1.496 42.336 40.800 0.066 0.000 1.349 609 D HN -0.028 nan 8.370 nan 0.000 0.426 610 F N -0.242 119.822 119.950 0.190 0.000 2.686 610 F HA 0.918 5.422 4.527 -0.039 0.000 0.311 610 F C -1.661 174.236 175.800 0.161 0.000 1.128 610 F CA -1.124 56.940 58.000 0.106 0.000 0.946 610 F CB 1.202 40.202 39.000 0.001 0.000 1.336 610 F HN 0.368 nan 8.300 nan 0.000 0.457 611 A N 2.027 125.030 122.820 0.306 0.000 2.355 611 A HA 0.760 5.056 4.320 -0.040 0.000 0.317 611 A C -0.966 176.762 177.584 0.239 0.000 1.094 611 A CA -0.840 51.307 52.037 0.184 0.000 0.764 611 A CB 0.841 19.897 19.000 0.094 0.000 1.230 611 A HN 0.792 nan 8.150 nan 0.000 0.448 612 I N 2.812 123.493 120.570 0.186 0.000 2.452 612 I HA 0.134 4.280 4.170 -0.040 0.000 0.287 612 I C -0.017 176.135 176.117 0.059 0.000 1.079 612 I CA 0.011 61.391 61.300 0.133 0.000 1.387 612 I CB 0.728 38.788 38.000 0.100 0.000 1.404 612 I HN 0.401 nan 8.210 nan 0.000 0.522 613 K N 8.316 128.736 120.400 0.035 0.000 2.354 613 K HA 0.440 4.737 4.320 -0.040 0.000 0.257 613 K C -0.868 175.709 176.600 -0.040 0.000 1.062 613 K CA -0.447 55.848 56.287 0.014 0.000 0.971 613 K CB 1.646 34.156 32.500 0.017 0.000 1.305 613 K HN 0.539 nan 8.250 nan 0.000 0.449 614 L N 2.388 123.589 121.223 -0.037 0.000 2.305 614 L HA 0.274 4.590 4.340 -0.040 0.000 0.284 614 L C -0.309 176.554 176.870 -0.012 0.000 1.013 614 L CA -0.581 54.167 54.840 -0.154 0.000 0.819 614 L CB 1.188 43.128 42.059 -0.198 0.000 1.227 614 L HN 0.380 nan 8.230 nan 0.000 0.417 615 D N 4.645 125.004 120.400 -0.068 0.000 2.374 615 D HA -0.002 4.614 4.640 -0.040 0.000 0.240 615 D C 0.943 177.291 176.300 0.079 0.000 1.229 615 D CA 0.198 54.224 54.000 0.043 0.000 0.895 615 D CB 1.171 42.027 40.800 0.092 0.000 1.046 615 D HN 0.561 nan 8.370 nan 0.000 0.498 616 K N 1.939 122.314 120.400 -0.043 0.000 2.113 616 K HA -0.194 4.103 4.320 -0.040 0.000 0.208 616 K C 1.558 178.083 176.600 -0.125 0.000 1.047 616 K CA 1.556 57.731 56.287 -0.187 0.000 0.928 616 K CB 0.047 32.092 32.500 -0.758 0.000 0.716 616 K HN 0.370 nan 8.250 nan 0.000 0.446 617 S N 0.025 115.662 115.700 -0.106 0.000 2.555 617 S HA -0.029 4.417 4.470 -0.040 0.000 0.230 617 S C 1.564 176.124 174.600 -0.067 0.000 0.978 617 S CA 0.471 58.616 58.200 -0.092 0.000 0.934 617 S CB -0.108 63.045 63.200 -0.078 0.000 0.766 617 S HN 0.352 nan 8.310 nan 0.000 0.533 618 L N 0.145 121.359 121.223 -0.015 0.000 2.616 618 L HA 0.394 4.710 4.340 -0.040 0.000 0.229 618 L C 1.895 178.624 176.870 -0.236 0.000 1.110 618 L CA -0.007 54.795 54.840 -0.063 0.000 0.884 618 L CB -0.189 41.913 42.059 0.072 0.000 1.115 618 L HN 0.277 nan 8.230 nan 0.000 0.481 619 I N 0.147 120.613 120.570 -0.173 0.000 2.208 619 I HA -0.292 3.854 4.170 -0.040 0.000 0.245 619 I C 2.385 178.298 176.117 -0.340 0.000 1.097 619 I CA 1.244 62.310 61.300 -0.390 0.000 1.363 619 I CB -0.203 37.539 38.000 -0.430 0.000 1.051 619 I HN 0.260 nan 8.210 nan 0.000 0.413 620 K N 0.435 120.696 120.400 -0.231 0.000 2.097 620 K HA -0.138 4.159 4.320 -0.040 0.000 0.206 620 K C 1.939 178.446 176.600 -0.154 0.000 1.049 620 K CA 2.075 58.247 56.287 -0.191 0.000 0.933 620 K CB -0.546 31.858 32.500 -0.160 0.000 0.717 620 K HN 0.540 nan 8.250 nan 0.000 0.442 621 T N -1.250 113.204 114.554 -0.167 0.000 3.535 621 T HA 0.231 4.557 4.350 -0.040 0.000 0.223 621 T C 2.184 176.781 174.700 -0.172 0.000 0.933 621 T CA 0.497 62.520 62.100 -0.129 0.000 1.445 621 T CB -0.700 68.102 68.868 -0.111 0.000 1.286 621 T HN 0.054 nan 8.240 nan 0.000 0.436 622 A N 1.884 124.538 122.820 -0.278 0.000 1.883 622 A HA 0.174 4.470 4.320 -0.040 0.000 0.217 622 A C 2.616 179.860 177.584 -0.567 0.000 1.186 622 A CA 2.202 54.018 52.037 -0.370 0.000 0.624 622 A CB -1.836 16.920 19.000 -0.408 0.000 0.822 622 A HN 0.707 nan 8.150 nan 0.000 0.444 623 G N -1.165 107.034 108.800 -1.002 0.000 2.514 623 G HA2 -0.356 3.580 3.960 -0.040 0.000 0.217 623 G HA3 -0.356 3.580 3.960 -0.040 0.000 0.217 623 G C 1.534 176.355 174.900 -0.132 0.000 1.198 623 G CA 1.600 46.149 45.100 -0.918 0.000 0.780 623 G HN 0.760 nan 8.290 nan 0.000 0.565 624 H N 0.544 119.514 119.070 -0.165 0.000 2.387 624 H HA 0.007 4.539 4.556 -0.040 0.000 0.299 624 H C 2.469 177.829 175.328 0.053 0.000 1.090 624 H CA 1.806 57.851 56.048 -0.005 0.000 1.332 624 H CB 0.169 29.866 29.762 -0.108 0.000 1.386 624 H HN 0.252 nan 8.280 nan 0.000 0.516 625 E N -0.297 119.913 120.200 0.017 0.000 2.107 625 E HA -0.126 4.201 4.350 -0.040 0.000 0.191 625 E C 2.671 179.309 176.600 0.064 0.000 0.982 625 E CA 1.069 57.487 56.400 0.030 0.000 0.809 625 E CB -0.711 29.010 29.700 0.035 0.000 0.756 625 E HN 0.732 nan 8.360 nan 0.000 0.459 626 C N -0.833 118.510 119.300 0.073 0.000 2.464 626 C HA 0.120 4.556 4.460 -0.040 0.000 0.278 626 C C 2.599 177.730 174.990 0.235 0.000 1.375 626 C CA -0.146 58.965 59.018 0.154 0.000 1.761 626 C CB -0.971 26.875 27.740 0.177 0.000 1.944 626 C HN 0.065 nan 8.230 nan 0.000 0.509 627 V N 1.717 121.782 119.914 0.253 0.000 2.323 627 V HA -0.173 3.923 4.120 -0.040 0.000 0.244 627 V C 2.989 179.230 176.094 0.246 0.000 1.041 627 V CA 2.398 64.878 62.300 0.301 0.000 1.025 627 V CB -0.811 31.196 31.823 0.306 0.000 0.656 627 V HN 0.656 nan 8.190 nan 0.000 0.451 628 K N 0.073 120.566 120.400 0.155 0.000 2.097 628 K HA -0.274 4.023 4.320 -0.040 0.000 0.206 628 K C 1.888 178.589 176.600 0.168 0.000 1.049 628 K CA 2.143 58.546 56.287 0.194 0.000 0.933 628 K CB -0.266 32.333 32.500 0.166 0.000 0.717 628 K HN 0.508 nan 8.250 nan 0.000 0.442 629 D N -0.326 120.195 120.400 0.202 0.000 2.084 629 D HA -0.221 4.396 4.640 -0.040 0.000 0.194 629 D C 1.862 178.404 176.300 0.403 0.000 0.990 629 D CA 1.054 55.216 54.000 0.270 0.000 0.826 629 D CB -0.258 40.683 40.800 0.236 0.000 0.971 629 D HN 0.251 nan 8.370 nan 0.000 0.453 630 Y N 0.575 120.989 120.300 0.189 0.000 2.165 630 Y HA -0.122 4.404 4.550 -0.040 0.000 0.286 630 Y C 2.060 178.073 175.900 0.189 0.000 1.155 630 Y CA 1.055 59.273 58.100 0.198 0.000 1.164 630 Y CB -0.962 37.553 38.460 0.092 0.000 0.978 630 Y HN 0.115 nan 8.280 nan 0.000 0.513 631 L N 0.819 122.121 121.223 0.132 0.000 2.046 631 L HA -0.184 4.132 4.340 -0.040 0.000 0.208 631 L C 2.215 179.102 176.870 0.029 0.000 1.077 631 L CA 1.915 56.752 54.840 -0.005 0.000 0.747 631 L CB -0.893 41.161 42.059 -0.008 0.000 0.896 631 L HN 0.089 nan 8.230 nan 0.000 0.432 632 K N -1.390 119.048 120.400 0.062 0.000 2.032 632 K HA -0.218 4.079 4.320 -0.040 0.000 0.209 632 K C 2.057 178.522 176.600 -0.224 0.000 1.048 632 K CA 1.941 58.215 56.287 -0.022 0.000 0.927 632 K CB -0.374 32.089 32.500 -0.061 0.000 0.712 632 K HN 0.466 nan 8.250 nan 0.000 0.441 633 H N 0.628 119.545 119.070 -0.256 0.000 2.293 633 H HA -0.056 4.476 4.556 -0.040 0.000 0.300 633 H C 2.053 177.099 175.328 -0.471 0.000 1.082 633 H CA 1.481 57.154 56.048 -0.624 0.000 1.308 633 H CB -0.241 29.060 29.762 -0.768 0.000 1.375 633 H HN 0.019 nan 8.280 nan 0.000 0.495 634 L N -0.596 120.605 121.223 -0.035 0.000 2.012 634 L HA -0.270 4.046 4.340 -0.040 0.000 0.210 634 L C 2.451 179.338 176.870 0.029 0.000 1.073 634 L CA 1.934 56.803 54.840 0.048 0.000 0.748 634 L CB -0.512 41.351 42.059 -0.327 0.000 0.891 634 L HN 0.392 nan 8.230 nan 0.000 0.431 635 H N -0.573 118.316 119.070 -0.302 0.000 2.299 635 H HA -0.126 4.406 4.556 -0.040 0.000 0.302 635 H C 2.139 177.088 175.328 -0.633 0.000 1.078 635 H CA 1.846 57.551 56.048 -0.571 0.000 1.323 635 H CB 0.028 29.214 29.762 -0.960 0.000 1.381 635 H HN -0.022 nan 8.280 nan 0.000 0.498 636 V N 0.216 119.780 119.914 -0.582 0.000 2.343 636 V HA -0.291 3.805 4.120 -0.040 0.000 0.247 636 V C 2.064 177.851 176.094 -0.512 0.000 1.051 636 V CA 1.858 63.664 62.300 -0.823 0.000 1.036 636 V CB -0.766 30.617 31.823 -0.733 0.000 0.654 636 V HN 0.470 nan 8.190 nan 0.000 0.451 637 Y N 0.877 121.033 120.300 -0.240 0.000 2.097 637 Y HA -0.260 4.266 4.550 -0.040 0.000 0.282 637 Y C 2.551 178.415 175.900 -0.060 0.000 1.152 637 Y CA 1.788 59.858 58.100 -0.049 0.000 1.136 637 Y CB -0.871 37.686 38.460 0.162 0.000 0.975 637 Y HN 0.237 nan 8.280 nan 0.000 0.498 638 K N -0.388 119.960 120.400 -0.087 0.000 2.009 638 K HA -0.178 4.118 4.320 -0.040 0.000 0.210 638 K C 2.142 178.623 176.600 -0.198 0.000 1.049 638 K CA 2.038 58.101 56.287 -0.373 0.000 0.929 638 K CB -0.556 31.444 32.500 -0.834 0.000 0.714 638 K HN 0.327 nan 8.250 nan 0.000 0.440 639 C N 1.023 120.079 119.300 -0.407 0.000 2.450 639 C HA -0.008 4.428 4.460 -0.040 0.000 0.279 639 C C 2.779 177.799 174.990 0.051 0.000 1.335 639 C CA 1.086 59.950 59.018 -0.255 0.000 1.749 639 C CB -0.732 26.728 27.740 -0.468 0.000 1.963 639 C HN 0.696 nan 8.230 nan 0.000 0.501 640 S N 0.092 115.776 115.700 -0.027 0.000 2.603 640 S HA 0.282 4.728 4.470 -0.040 0.000 0.220 640 S C 1.466 176.086 174.600 0.033 0.000 0.967 640 S CA 0.906 59.142 58.200 0.060 0.000 0.920 640 S CB -0.522 62.699 63.200 0.035 0.000 0.773 640 S HN 1.050 nan 8.310 nan 0.000 0.529 641 G N 1.662 110.508 108.800 0.078 0.000 2.179 641 G HA2 -0.265 3.671 3.960 -0.040 0.000 0.257 641 G HA3 -0.265 3.671 3.960 -0.040 0.000 0.257 641 G C -0.134 174.705 174.900 -0.103 0.000 1.010 641 G CA 0.246 45.210 45.100 -0.227 0.000 0.736 641 G HN 0.597 nan 8.290 nan 0.000 0.513 642 D N 0.387 120.835 120.400 0.080 0.000 2.600 642 D HA 0.285 4.901 4.640 -0.040 0.000 0.226 642 D C 1.619 177.863 176.300 -0.093 0.000 1.119 642 D CA 0.383 54.389 54.000 0.010 0.000 1.051 642 D CB 0.516 41.395 40.800 0.132 0.000 1.106 642 D HN 0.177 nan 8.370 nan 0.000 0.491 643 V N 3.016 122.679 119.914 -0.418 0.000 2.490 643 V HA -0.180 3.916 4.120 -0.040 0.000 0.250 643 V C 1.972 177.765 176.094 -0.500 0.000 1.061 643 V CA 2.064 63.794 62.300 -0.951 0.000 1.064 643 V CB -0.022 31.162 31.823 -1.067 0.000 0.670 643 V HN 0.472 nan 8.190 nan 0.000 0.461 644 E N -0.811 119.204 120.200 -0.308 0.000 2.015 644 E HA -0.248 4.078 4.350 -0.040 0.000 0.191 644 E C 2.306 178.807 176.600 -0.165 0.000 0.991 644 E CA 1.613 57.893 56.400 -0.200 0.000 0.802 644 E CB -0.212 29.400 29.700 -0.146 0.000 0.759 644 E HN 0.710 nan 8.360 nan 0.000 0.447 645 Q N -0.459 119.217 119.800 -0.206 0.000 2.079 645 Q HA -0.099 4.217 4.340 -0.040 0.000 0.200 645 Q C 2.218 177.934 176.000 -0.472 0.000 0.974 645 Q CA 1.188 56.803 55.803 -0.314 0.000 0.840 645 Q CB -0.220 28.291 28.738 -0.378 0.000 0.898 645 Q HN 0.424 nan 8.270 nan 0.000 0.430 646 G N 0.145 108.656 108.800 -0.481 0.000 2.446 646 G HA2 -0.282 3.654 3.960 -0.040 0.000 0.217 646 G HA3 -0.282 3.654 3.960 -0.040 0.000 0.217 646 G C 1.523 176.649 174.900 0.378 0.000 1.168 646 G CA 1.117 46.193 45.100 -0.041 0.000 0.771 646 G HN 0.247 nan 8.290 nan 0.000 0.551 647 S N 0.042 115.854 115.700 0.186 0.000 2.348 647 S HA -0.072 4.374 4.470 -0.040 0.000 0.221 647 S C 2.159 176.905 174.600 0.243 0.000 1.033 647 S CA 1.470 59.818 58.200 0.247 0.000 1.010 647 S CB -0.248 62.971 63.200 0.032 0.000 0.891 647 S HN 0.499 nan 8.310 nan 0.000 0.442 648 K N -0.052 120.425 120.400 0.129 0.000 2.063 648 K HA -0.197 4.099 4.320 -0.040 0.000 0.208 648 K C 2.089 178.793 176.600 0.173 0.000 1.048 648 K CA 1.479 57.835 56.287 0.116 0.000 0.928 648 K CB -0.340 32.200 32.500 0.067 0.000 0.713 648 K HN 0.415 nan 8.250 nan 0.000 0.442 649 Y N 0.234 120.594 120.300 0.099 0.000 2.097 649 Y HA -0.274 4.252 4.550 -0.040 0.000 0.282 649 Y C 1.972 178.010 175.900 0.231 0.000 1.152 649 Y CA 2.085 60.281 58.100 0.160 0.000 1.136 649 Y CB -0.487 38.107 38.460 0.222 0.000 0.975 649 Y HN 0.154 nan 8.280 nan 0.000 0.498 650 F N -0.008 120.081 119.950 0.232 0.000 2.234 650 F HA -0.084 4.419 4.527 -0.040 0.000 0.296 650 F C 1.977 177.819 175.800 0.070 0.000 1.089 650 F CA 1.195 59.257 58.000 0.103 0.000 1.343 650 F CB -0.544 38.573 39.000 0.195 0.000 1.040 650 F HN 0.046 nan 8.300 nan 0.000 0.498 651 I N 0.360 120.961 120.570 0.051 0.000 2.226 651 I HA -0.297 3.849 4.170 -0.040 0.000 0.245 651 I C 2.192 178.260 176.117 -0.082 0.000 1.100 651 I CA 1.955 63.235 61.300 -0.033 0.000 1.374 651 I CB -0.576 37.481 38.000 0.095 0.000 1.057 651 I HN 0.157 nan 8.210 nan 0.000 0.413 652 D N 0.904 121.265 120.400 -0.065 0.000 2.097 652 D HA -0.261 4.355 4.640 -0.040 0.000 0.195 652 D C 2.245 178.456 176.300 -0.148 0.000 0.989 652 D CA 1.348 55.304 54.000 -0.074 0.000 0.827 652 D CB -0.021 40.742 40.800 -0.062 0.000 0.966 652 D HN -0.089 nan 8.370 nan 0.000 0.456 653 R N -0.028 120.291 120.500 -0.302 0.000 2.193 653 R HA 0.017 4.334 4.340 -0.040 0.000 0.229 653 R C 1.664 177.781 176.300 -0.305 0.000 1.110 653 R CA 1.441 57.298 56.100 -0.405 0.000 0.988 653 R CB -0.403 29.535 30.300 -0.603 0.000 0.871 653 R HN 0.276 nan 8.270 nan 0.000 0.458 654 S N -2.316 113.208 115.700 -0.293 0.000 2.572 654 S HA 0.174 4.620 4.470 -0.040 0.000 0.228 654 S C 0.063 174.817 174.600 0.256 0.000 0.963 654 S CA -0.552 57.590 58.200 -0.097 0.000 0.939 654 S CB 0.286 63.136 63.200 -0.584 0.000 0.804 654 S HN 0.001 nan 8.310 nan 0.000 0.480 655 T N 2.996 117.642 114.554 0.154 0.000 2.794 655 T HA 0.341 4.667 4.350 -0.040 0.000 0.296 655 T C -0.041 174.715 174.700 0.092 0.000 0.949 655 T CA -0.269 61.898 62.100 0.111 0.000 1.101 655 T CB 1.172 70.070 68.868 0.050 0.000 0.905 655 T HN 0.149 nan 8.240 nan 0.000 0.516 656 V N 6.106 125.854 119.914 -0.277 0.000 2.397 656 V HA 0.134 4.230 4.120 -0.040 0.000 0.262 656 V C 1.284 177.231 176.094 -0.244 0.000 1.047 656 V CA -0.632 61.365 62.300 -0.506 0.000 1.003 656 V CB -0.557 30.253 31.823 -1.688 0.000 1.037 656 V HN 1.075 nan 8.190 nan 0.000 0.480 657 T N 5.000 119.515 114.554 -0.065 0.000 2.898 657 T HA 0.194 4.520 4.350 -0.040 0.000 0.301 657 T C -1.084 173.572 174.700 -0.073 0.000 1.049 657 T CA -1.405 60.663 62.100 -0.053 0.000 1.095 657 T CB 0.981 69.827 68.868 -0.036 0.000 0.976 657 T HN 0.456 nan 8.240 nan 0.000 0.539 658 P HA -0.234 nan 4.420 nan 0.000 0.216 658 P C 1.296 178.568 177.300 -0.047 0.000 1.154 658 P CA 1.738 64.819 63.100 -0.032 0.000 0.865 658 P CB -0.019 31.668 31.700 -0.021 0.000 0.789 659 D N 0.323 120.687 120.400 -0.059 0.000 2.117 659 D HA -0.154 4.463 4.640 -0.040 0.000 0.197 659 D C 2.177 178.417 176.300 -0.100 0.000 0.987 659 D CA 1.116 55.070 54.000 -0.077 0.000 0.829 659 D CB -1.196 39.553 40.800 -0.085 0.000 0.961 659 D HN 0.235 nan 8.370 nan 0.000 0.460 660 L N 0.499 121.664 121.223 -0.095 0.000 2.109 660 L HA 0.029 4.345 4.340 -0.040 0.000 0.207 660 L C 2.906 179.708 176.870 -0.114 0.000 1.086 660 L CA 0.934 55.717 54.840 -0.095 0.000 0.760 660 L CB -0.527 41.539 42.059 0.012 0.000 0.910 660 L HN 0.046 nan 8.230 nan 0.000 0.437 661 A N -0.362 122.376 122.820 -0.137 0.000 1.978 661 A HA -0.193 4.103 4.320 -0.040 0.000 0.220 661 A C 2.441 180.025 177.584 -0.000 0.000 1.170 661 A CA 2.016 54.000 52.037 -0.088 0.000 0.636 661 A CB -0.544 18.444 19.000 -0.019 0.000 0.810 661 A HN 0.385 nan 8.150 nan 0.000 0.448 662 S N -0.437 115.246 115.700 -0.028 0.000 2.507 662 S HA 0.034 4.480 4.470 -0.040 0.000 0.235 662 S C 1.379 175.971 174.600 -0.014 0.000 0.988 662 S CA 0.964 59.155 58.200 -0.015 0.000 0.944 662 S CB -0.272 62.908 63.200 -0.033 0.000 0.762 662 S HN 0.553 nan 8.310 nan 0.000 0.526 663 L N 0.410 121.608 121.223 -0.041 0.000 2.567 663 L HA 0.249 4.565 4.340 -0.040 0.000 0.225 663 L C 2.327 179.232 176.870 0.059 0.000 1.119 663 L CA 0.081 54.905 54.840 -0.027 0.000 0.871 663 L CB -0.262 41.685 42.059 -0.186 0.000 1.036 663 L HN 0.166 nan 8.230 nan 0.000 0.459 664 R N 0.957 121.491 120.500 0.057 0.000 2.083 664 R HA -0.195 4.121 4.340 -0.040 0.000 0.237 664 R C 1.691 178.047 176.300 0.094 0.000 1.137 664 R CA 2.046 58.199 56.100 0.089 0.000 0.951 664 R CB -0.042 30.329 30.300 0.119 0.000 0.851 664 R HN 0.235 nan 8.270 nan 0.000 0.434 665 D N 0.421 120.869 120.400 0.079 0.000 2.123 665 D HA -0.181 4.435 4.640 -0.040 0.000 0.196 665 D C 1.893 178.257 176.300 0.107 0.000 0.992 665 D CA 1.423 55.466 54.000 0.072 0.000 0.833 665 D CB -0.173 40.660 40.800 0.054 0.000 0.954 665 D HN 0.347 nan 8.370 nan 0.000 0.455 666 I N 0.298 120.957 120.570 0.149 0.000 2.163 666 I HA -0.244 3.903 4.170 -0.040 0.000 0.243 666 I C 2.407 178.706 176.117 0.303 0.000 1.085 666 I CA 0.654 62.089 61.300 0.224 0.000 1.347 666 I CB -0.250 37.937 38.000 0.312 0.000 1.044 666 I HN -0.086 nan 8.210 nan 0.000 0.408 667 V N 1.222 121.321 119.914 0.310 0.000 2.332 667 V HA -0.292 3.805 4.120 -0.040 0.000 0.248 667 V C 2.406 178.627 176.094 0.212 0.000 1.055 667 V CA 1.774 64.292 62.300 0.364 0.000 1.038 667 V CB -0.517 31.460 31.823 0.256 0.000 0.651 667 V HN 0.381 nan 8.190 nan 0.000 0.450 668 L N 0.737 122.035 121.223 0.125 0.000 2.131 668 L HA -0.150 4.166 4.340 -0.040 0.000 0.210 668 L C 2.650 179.551 176.870 0.051 0.000 1.092 668 L CA 1.815 56.690 54.840 0.058 0.000 0.759 668 L CB -0.697 41.380 42.059 0.029 0.000 0.903 668 L HN 0.577 nan 8.230 nan 0.000 0.435 669 S N -1.020 114.721 115.700 0.069 0.000 2.453 669 S HA -0.071 4.375 4.470 -0.040 0.000 0.231 669 S C 1.669 176.275 174.600 0.010 0.000 1.005 669 S CA 0.474 58.699 58.200 0.040 0.000 0.949 669 S CB -0.075 63.155 63.200 0.049 0.000 0.774 669 S HN 0.254 nan 8.310 nan 0.000 0.510 670 K N 1.264 121.670 120.400 0.011 0.000 2.417 670 K HA 0.266 4.562 4.320 -0.040 0.000 0.196 670 K C 0.118 176.673 176.600 -0.074 0.000 1.023 670 K CA -0.083 56.149 56.287 -0.091 0.000 1.122 670 K CB -0.034 32.304 32.500 -0.269 0.000 0.850 670 K HN 0.454 nan 8.250 nan 0.000 0.521 671 R N 1.190 121.681 120.500 -0.016 0.000 2.484 671 R HA 0.139 4.456 4.340 -0.040 0.000 0.293 671 R C 0.121 176.404 176.300 -0.028 0.000 1.023 671 R CA 0.026 56.120 56.100 -0.009 0.000 1.037 671 R CB 0.265 30.567 30.300 0.003 0.000 0.951 671 R HN 0.005 nan 8.270 nan 0.000 0.418 672 L N 5.384 126.585 121.223 -0.036 0.000 2.350 672 L HA 0.315 4.632 4.340 -0.040 0.000 0.275 672 L C -1.661 175.180 176.870 -0.048 0.000 1.099 672 L CA -2.139 52.669 54.840 -0.052 0.000 0.808 672 L CB 0.567 42.586 42.059 -0.066 0.000 1.149 672 L HN 0.350 nan 8.230 nan 0.000 0.442 673 P HA 0.060 nan 4.420 nan 0.000 0.271 673 P C -0.581 176.664 177.300 -0.092 0.000 1.244 673 P CA -0.665 62.404 63.100 -0.052 0.000 0.793 673 P CB 0.353 32.023 31.700 -0.050 0.000 0.984 674 R N 1.244 121.683 120.500 -0.102 0.000 2.537 674 R HA -0.027 4.289 4.340 -0.040 0.000 0.281 674 R C 0.361 176.548 176.300 -0.189 0.000 0.988 674 R CA 0.498 56.505 56.100 -0.156 0.000 1.077 674 R CB -0.229 29.983 30.300 -0.145 0.000 0.932 674 R HN 0.332 nan 8.270 nan 0.000 0.409 675 R N 3.056 123.410 120.500 -0.242 0.000 2.491 675 R HA 0.054 4.370 4.340 -0.040 0.000 0.283 675 R C -0.608 175.419 176.300 -0.455 0.000 1.072 675 R CA 0.146 56.018 56.100 -0.381 0.000 1.048 675 R CB 0.593 30.584 30.300 -0.514 0.000 0.983 675 R HN 0.639 nan 8.270 nan 0.000 0.450 676 Q N 3.513 123.048 119.800 -0.443 0.000 2.333 676 Q HA 0.278 4.594 4.340 -0.040 0.000 0.265 676 Q C -1.337 174.447 176.000 -0.359 0.000 0.989 676 Q CA -0.505 55.116 55.803 -0.303 0.000 0.842 676 Q CB 1.709 30.353 28.738 -0.156 0.000 1.262 676 Q HN 0.435 nan 8.270 nan 0.000 0.451 677 F N 2.422 122.378 119.950 0.011 0.000 2.408 677 F HA 0.442 4.942 4.527 -0.044 0.000 0.344 677 F C 0.225 176.063 175.800 0.063 0.000 1.112 677 F CA -0.652 57.365 58.000 0.028 0.000 1.096 677 F CB 0.826 39.838 39.000 0.020 0.000 1.129 677 F HN 0.315 nan 8.300 nan 0.000 0.486 678 I N 3.331 124.047 120.570 0.244 0.000 2.359 678 I HA 0.316 4.462 4.170 -0.040 0.000 0.294 678 I C -0.549 175.672 176.117 0.172 0.000 0.987 678 I CA -0.742 60.664 61.300 0.177 0.000 1.225 678 I CB 1.422 39.507 38.000 0.143 0.000 1.366 678 I HN 0.524 nan 8.210 nan 0.000 0.466 679 Q N 4.117 123.983 119.800 0.110 0.000 2.274 679 Q HA 0.389 4.706 4.340 -0.040 0.000 0.260 679 Q C -0.216 175.849 176.000 0.109 0.000 0.974 679 Q CA -0.805 55.060 55.803 0.103 0.000 0.876 679 Q CB 2.137 30.943 28.738 0.114 0.000 1.297 679 Q HN 0.783 nan 8.270 nan 0.000 0.446 680 S N 2.023 117.788 115.700 0.108 0.000 2.584 680 S HA 0.270 4.716 4.470 -0.040 0.000 0.270 680 S C -0.102 174.548 174.600 0.083 0.000 1.346 680 S CA -0.649 57.609 58.200 0.098 0.000 1.018 680 S CB 0.568 63.758 63.200 -0.017 0.000 0.899 680 S HN 0.522 nan 8.310 nan 0.000 0.542 681 N N 1.013 119.769 118.700 0.092 0.000 2.342 681 N HA 0.460 5.176 4.740 -0.040 0.000 0.293 681 N C -0.854 174.691 175.510 0.059 0.000 1.026 681 N CA -0.426 52.659 53.050 0.059 0.000 0.857 681 N CB 2.131 40.674 38.487 0.093 0.000 1.256 681 N HN 0.838 nan 8.380 nan 0.000 0.484 682 S N 0.994 116.739 115.700 0.075 0.000 2.638 682 S HA 0.826 5.272 4.470 -0.040 0.000 0.298 682 S C -0.842 173.886 174.600 0.212 0.000 1.111 682 S CA -0.589 57.653 58.200 0.070 0.000 1.027 682 S CB 1.387 64.625 63.200 0.063 0.000 1.064 682 S HN 0.570 nan 8.310 nan 0.000 0.525 683 Y N -1.422 118.775 120.300 -0.171 0.000 2.641 683 Y HA 0.688 5.213 4.550 -0.041 0.000 0.333 683 Y C -1.853 173.833 175.900 -0.356 0.000 1.174 683 Y CA -1.655 56.319 58.100 -0.210 0.000 1.057 683 Y CB 0.530 38.947 38.460 -0.071 0.000 1.322 683 Y HN 0.667 nan 8.280 nan 0.000 0.457 684 I N 3.892 124.276 120.570 -0.310 0.000 2.331 684 I HA 0.262 4.409 4.170 -0.040 0.000 0.292 684 I C -0.489 175.576 176.117 -0.086 0.000 0.998 684 I CA -0.608 60.506 61.300 -0.310 0.000 1.267 684 I CB 1.019 38.896 38.000 -0.206 0.000 1.386 684 I HN 0.742 nan 8.210 nan 0.000 0.476 685 D N 4.013 124.313 120.400 -0.167 0.000 2.478 685 D HA 0.052 4.668 4.640 -0.040 0.000 0.269 685 D C 0.549 176.867 176.300 0.031 0.000 1.232 685 D CA -0.442 53.565 54.000 0.012 0.000 1.059 685 D CB 0.584 41.361 40.800 -0.038 0.000 1.104 685 D HN 0.352 nan 8.370 nan 0.000 0.566 686 D N -1.185 119.248 120.400 0.055 0.000 2.265 686 D HA -0.179 4.437 4.640 -0.040 0.000 0.208 686 D C 0.819 177.135 176.300 0.026 0.000 0.977 686 D CA 1.040 55.066 54.000 0.044 0.000 0.871 686 D CB -0.308 40.518 40.800 0.043 0.000 0.925 686 D HN 0.423 nan 8.370 nan 0.000 0.485 687 N N 0.459 119.164 118.700 0.008 0.000 2.295 687 N HA -0.045 4.672 4.740 -0.040 0.000 0.221 687 N C -0.345 175.161 175.510 -0.007 0.000 1.129 687 N CA -0.086 52.964 53.050 0.001 0.000 0.836 687 N CB -0.527 37.956 38.487 -0.007 0.000 1.040 687 N HN 0.044 nan 8.380 nan 0.000 0.494 688 N N 0.439 119.135 118.700 -0.006 0.000 2.727 688 N HA -0.221 4.495 4.740 -0.040 0.000 0.249 688 N C -1.229 174.246 175.510 -0.059 0.000 1.048 688 N CA 0.449 53.492 53.050 -0.012 0.000 0.714 688 N CB -0.450 38.054 38.487 0.028 0.000 0.959 688 N HN 0.202 nan 8.380 nan 0.000 0.544 689 K N 1.227 121.563 120.400 -0.107 0.000 2.292 689 K HA 0.300 4.596 4.320 -0.040 0.000 0.257 689 K C -0.399 176.053 176.600 -0.248 0.000 0.940 689 K CA -0.556 55.649 56.287 -0.138 0.000 0.811 689 K CB 1.899 34.336 32.500 -0.105 0.000 1.120 689 K HN 0.003 nan 8.250 nan 0.000 0.428 690 V N 3.880 123.655 119.914 -0.232 0.000 2.479 690 V HA 0.117 4.213 4.120 -0.040 0.000 0.281 690 V C 0.229 176.154 176.094 -0.282 0.000 1.031 690 V CA 0.246 62.360 62.300 -0.309 0.000 1.038 690 V CB 0.821 32.567 31.823 -0.128 0.000 0.981 690 V HN 0.710 nan 8.190 nan 0.000 0.478 691 T N 6.747 120.965 114.554 -0.561 0.000 2.841 691 T HA 0.605 4.931 4.350 -0.040 0.000 0.283 691 T C -0.392 174.064 174.700 -0.406 0.000 1.000 691 T CA -0.493 61.297 62.100 -0.518 0.000 0.977 691 T CB 1.310 69.719 68.868 -0.764 0.000 0.979 691 T HN 0.350 nan 8.240 nan 0.000 0.446 692 L N 2.863 123.919 121.223 -0.279 0.000 2.289 692 L HA 0.553 4.869 4.340 -0.040 0.000 0.285 692 L C 0.285 177.088 176.870 -0.112 0.000 1.049 692 L CA -0.804 53.895 54.840 -0.235 0.000 0.804 692 L CB 1.294 43.132 42.059 -0.367 0.000 1.195 692 L HN 0.425 nan 8.230 nan 0.000 0.428 693 K N 3.442 123.794 120.400 -0.080 0.000 2.235 693 K HA 0.427 4.723 4.320 -0.040 0.000 0.266 693 K C -0.660 175.704 176.600 -0.393 0.000 0.980 693 K CA -0.480 55.690 56.287 -0.196 0.000 0.849 693 K CB 1.379 33.778 32.500 -0.169 0.000 1.098 693 K HN 0.571 nan 8.250 nan 0.000 0.445 694 E N 2.019 121.938 120.200 -0.469 0.000 2.285 694 E HA 0.363 4.690 4.350 -0.040 0.000 0.254 694 E C -1.204 174.944 176.600 -0.754 0.000 1.011 694 E CA -0.923 55.223 56.400 -0.422 0.000 0.873 694 E CB 1.198 30.802 29.700 -0.162 0.000 1.229 694 E HN 0.391 nan 8.360 nan 0.000 0.422 695 Y N -0.414 119.887 120.300 0.002 0.000 2.588 695 Y HA 0.193 4.723 4.550 -0.033 0.000 0.343 695 Y C -0.394 175.514 175.900 0.014 0.000 1.065 695 Y CA -1.223 56.883 58.100 0.010 0.000 1.038 695 Y CB 1.225 39.693 38.460 0.014 0.000 1.297 695 Y HN 0.320 nan 8.280 nan 0.000 0.467 696 D N 1.258 121.762 120.400 0.173 0.000 2.449 696 D HA -0.002 4.615 4.640 -0.040 0.000 0.236 696 D C -0.311 176.046 176.300 0.095 0.000 1.149 696 D CA 0.308 54.368 54.000 0.100 0.000 0.878 696 D CB 0.722 41.572 40.800 0.083 0.000 1.198 696 D HN 0.589 nan 8.370 nan 0.000 0.446 697 E N 0.758 120.990 120.200 0.054 0.000 2.148 697 E HA 0.137 4.464 4.350 -0.040 0.000 0.308 697 E C -0.051 176.557 176.600 0.014 0.000 1.278 697 E CA -0.143 56.276 56.400 0.032 0.000 1.368 697 E CB -0.112 29.593 29.700 0.008 0.000 1.229 697 E HN 0.373 nan 8.360 nan 0.000 0.494 698 T N -2.991 111.580 114.554 0.029 0.000 2.864 698 T HA 0.288 4.614 4.350 -0.040 0.000 0.299 698 T C -2.424 172.286 174.700 0.016 0.000 1.166 698 T CA -2.190 59.920 62.100 0.016 0.000 1.007 698 T CB 1.924 70.811 68.868 0.031 0.000 1.219 698 T HN -0.248 nan 8.240 nan 0.000 0.506 699 P HA -0.098 nan 4.420 nan 0.000 0.216 699 P C 1.404 178.712 177.300 0.013 0.000 1.150 699 P CA 1.252 64.349 63.100 -0.006 0.000 0.843 699 P CB 0.033 31.719 31.700 -0.022 0.000 0.787 700 Q N -1.033 118.790 119.800 0.038 0.000 2.167 700 Q HA -0.034 4.283 4.340 -0.040 0.000 0.202 700 Q C 2.361 178.403 176.000 0.069 0.000 0.970 700 Q CA 1.773 57.622 55.803 0.076 0.000 0.855 700 Q CB -1.360 27.445 28.738 0.113 0.000 0.911 700 Q HN 0.259 nan 8.270 nan 0.000 0.438 701 G N 0.377 109.219 108.800 0.069 0.000 2.402 701 G HA2 -0.274 3.663 3.960 -0.040 0.000 0.216 701 G HA3 -0.274 3.663 3.960 -0.040 0.000 0.216 701 G C 1.424 176.316 174.900 -0.014 0.000 1.162 701 G CA 0.951 46.103 45.100 0.086 0.000 0.777 701 G HN 0.291 nan 8.290 nan 0.000 0.539 702 M N 0.182 119.791 119.600 0.015 0.000 2.080 702 M HA 0.040 4.496 4.480 -0.040 0.000 0.260 702 M C 2.209 178.546 176.300 0.062 0.000 1.068 702 M CA 1.253 56.577 55.300 0.041 0.000 1.109 702 M CB -0.506 32.132 32.600 0.064 0.000 1.342 702 M HN 0.165 nan 8.290 nan 0.000 0.405 703 L N 0.171 121.408 121.223 0.024 0.000 2.012 703 L HA -0.202 4.115 4.340 -0.040 0.000 0.210 703 L C 2.376 179.216 176.870 -0.050 0.000 1.073 703 L CA 2.179 57.026 54.840 0.011 0.000 0.748 703 L CB -1.294 40.750 42.059 -0.024 0.000 0.891 703 L HN 0.519 nan 8.230 nan 0.000 0.431 704 Q N -0.372 119.357 119.800 -0.118 0.000 2.135 704 Q HA -0.189 4.127 4.340 -0.040 0.000 0.204 704 Q C 2.425 178.159 176.000 -0.444 0.000 0.981 704 Q CA 2.082 57.778 55.803 -0.178 0.000 0.856 704 Q CB -0.445 28.275 28.738 -0.030 0.000 0.902 704 Q HN 0.771 nan 8.270 nan 0.000 0.425 705 S N -1.365 113.857 115.700 -0.798 0.000 2.419 705 S HA -0.119 4.328 4.470 -0.040 0.000 0.233 705 S C 1.685 175.968 174.600 -0.527 0.000 1.016 705 S CA 1.047 58.612 58.200 -1.058 0.000 0.974 705 S CB -0.537 62.146 63.200 -0.861 0.000 0.786 705 S HN 0.411 nan 8.310 nan 0.000 0.492 706 F N 1.128 120.930 119.950 -0.247 0.000 2.317 706 F HA 0.393 4.872 4.527 -0.080 0.000 0.293 706 F C 2.119 177.894 175.800 -0.042 0.000 1.085 706 F CA 0.192 58.146 58.000 -0.078 0.000 1.390 706 F CB -0.239 38.812 39.000 0.085 0.000 1.077 706 F HN 0.121 nan 8.300 nan 0.000 0.517 707 L N -0.105 121.157 121.223 0.066 0.000 2.042 707 L HA -0.250 4.067 4.340 -0.040 0.000 0.210 707 L C 1.458 178.329 176.870 0.001 0.000 1.076 707 L CA 1.264 56.105 54.840 0.001 0.000 0.749 707 L CB -0.564 41.448 42.059 -0.079 0.000 0.893 707 L HN 0.046 nan 8.230 nan 0.000 0.432 708 D N -0.397 119.983 120.400 -0.034 0.000 2.378 708 D HA -0.069 4.548 4.640 -0.040 0.000 0.227 708 D C 1.988 178.265 176.300 -0.038 0.000 1.012 708 D CA 0.673 54.665 54.000 -0.013 0.000 0.905 708 D CB 0.084 40.912 40.800 0.046 0.000 0.895 708 D HN 0.288 nan 8.370 nan 0.000 0.532 709 R N -0.193 120.274 120.500 -0.055 0.000 2.335 709 R HA 0.102 4.418 4.340 -0.040 0.000 0.210 709 R C 1.557 177.879 176.300 0.036 0.000 0.892 709 R CA 0.064 56.125 56.100 -0.065 0.000 1.048 709 R CB 0.610 30.793 30.300 -0.195 0.000 1.067 709 R HN -0.009 nan 8.270 nan 0.000 0.524 710 E N 0.597 120.840 120.200 0.070 0.000 2.033 710 E HA 0.041 4.367 4.350 -0.040 0.000 0.189 710 E C 0.767 177.409 176.600 0.071 0.000 0.979 710 E CA 0.879 57.335 56.400 0.093 0.000 0.802 710 E CB 0.373 30.120 29.700 0.080 0.000 0.763 710 E HN 0.135 nan 8.360 nan 0.000 0.449 711 L N 0.000 121.254 121.223 0.051 0.000 2.949 711 L HA 0.000 4.316 4.340 -0.040 0.000 0.249 711 L CA 0.000 54.869 54.840 0.048 0.000 0.813 711 L CB 0.000 42.086 42.059 0.045 0.000 0.961 711 L HN 0.000 nan 8.230 nan 0.000 0.502