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 1tl3_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFWXXXXXXP HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGLX XXXXXXXXXP PFLWMGYELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RXXXXXTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WY 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.631 176.600 0.052 0.000 1.382 6 E CA 0.000 56.426 56.400 0.043 0.000 0.976 6 E CB 0.000 29.722 29.700 0.036 0.000 0.812 7 T N 0.114 114.700 114.554 0.055 0.000 2.792 7 T HA 0.486 4.838 4.350 0.003 0.000 0.280 7 T C 0.164 174.900 174.700 0.061 0.000 0.990 7 T CA -0.678 61.461 62.100 0.065 0.000 0.960 7 T CB 1.367 70.279 68.868 0.074 0.000 0.939 7 T HN 0.168 nan 8.240 nan 0.000 0.439 8 V N 5.977 125.928 119.914 0.061 0.000 2.450 8 V HA 0.228 4.350 4.120 0.003 0.000 0.281 8 V C -1.613 174.521 176.094 0.067 0.000 1.019 8 V CA -1.361 60.973 62.300 0.057 0.000 1.062 8 V CB -0.312 31.539 31.823 0.048 0.000 0.979 8 V HN 0.813 nan 8.190 nan 0.000 0.477 9 P HA 0.157 nan 4.420 nan 0.000 0.269 9 P C -0.531 176.803 177.300 0.057 0.000 1.252 9 P CA 0.197 63.336 63.100 0.066 0.000 0.780 9 P CB 0.770 32.504 31.700 0.058 0.000 0.829 10 V N 4.485 124.426 119.914 0.044 0.000 2.713 10 V HA 0.542 4.664 4.120 0.003 0.000 0.307 10 V C 0.524 176.611 176.094 -0.012 0.000 1.052 10 V CA -0.575 61.709 62.300 -0.026 0.000 0.967 10 V CB 2.046 33.771 31.823 -0.163 0.000 1.019 10 V HN 0.438 nan 8.190 nan 0.000 0.459 11 K N 1.839 122.213 120.400 -0.044 0.000 2.480 11 K HA 0.628 4.950 4.320 0.003 0.000 0.258 11 K C -1.343 175.283 176.600 0.044 0.000 0.990 11 K CA -0.799 55.529 56.287 0.067 0.000 0.857 11 K CB 2.812 35.327 32.500 0.025 0.000 1.384 11 K HN 0.458 nan 8.250 nan 0.000 0.446 12 L N 1.958 123.236 121.223 0.092 0.000 2.399 12 L HA 0.316 4.658 4.340 0.003 0.000 0.266 12 L C 0.604 177.441 176.870 -0.055 0.000 1.114 12 L CA -0.576 54.268 54.840 0.007 0.000 0.804 12 L CB 0.521 42.514 42.059 -0.110 0.000 1.146 12 L HN 0.376 nan 8.230 nan 0.000 0.451 13 K N 2.207 122.558 120.400 -0.082 0.000 2.550 13 K HA -0.020 4.302 4.320 0.003 0.000 0.280 13 K C -2.242 174.330 176.600 -0.047 0.000 0.987 13 K CA -1.121 55.116 56.287 -0.083 0.000 1.048 13 K CB -0.310 32.146 32.500 -0.073 0.000 0.879 13 K HN 0.279 nan 8.250 nan 0.000 0.491 14 P HA -0.201 nan 4.420 nan 0.000 0.263 14 P C 0.817 178.114 177.300 -0.004 0.000 1.162 14 P CA 1.439 64.534 63.100 -0.010 0.000 0.758 14 P CB 0.368 32.068 31.700 -0.001 0.000 0.773 15 G N 2.075 110.878 108.800 0.005 0.000 2.353 15 G HA2 -0.349 3.613 3.960 0.003 0.000 0.258 15 G HA3 -0.349 3.613 3.960 0.003 0.000 0.258 15 G C 0.352 175.256 174.900 0.006 0.000 1.013 15 G CA 0.263 45.370 45.100 0.011 0.000 0.622 15 G HN 0.489 nan 8.290 nan 0.000 0.535 16 M N 1.026 120.618 119.600 -0.015 0.000 2.238 16 M HA 0.394 4.876 4.480 0.003 0.000 0.347 16 M C 0.459 176.723 176.300 -0.061 0.000 1.173 16 M CA 0.007 55.287 55.300 -0.033 0.000 1.147 16 M CB 0.705 33.273 32.600 -0.054 0.000 1.547 16 M HN 0.305 nan 8.290 nan 0.000 0.455 17 D N 1.156 121.529 120.400 -0.045 0.000 2.549 17 D HA 0.542 5.184 4.640 0.003 0.000 0.270 17 D C -0.143 176.026 176.300 -0.218 0.000 1.181 17 D CA -0.245 53.734 54.000 -0.035 0.000 1.070 17 D CB 1.148 42.027 40.800 0.131 0.000 1.154 17 D HN 0.627 nan 8.370 nan 0.000 0.602 18 G N -0.264 108.350 108.800 -0.309 0.000 2.572 18 G HA2 0.426 4.388 3.960 0.003 0.000 0.261 18 G HA3 0.426 4.388 3.960 0.003 0.000 0.261 18 G C -2.265 172.596 174.900 -0.064 0.000 1.197 18 G CA -0.896 43.802 45.100 -0.671 0.000 0.870 18 G HN 0.432 nan 8.290 nan 0.000 0.548 19 P HA 0.271 nan 4.420 nan 0.000 0.274 19 P C -0.879 176.589 177.300 0.280 0.000 1.231 19 P CA -0.229 62.952 63.100 0.134 0.000 0.790 19 P CB 1.382 33.148 31.700 0.111 0.000 0.951 20 K N 1.179 121.706 120.400 0.212 0.000 3.350 20 K HA 0.248 4.570 4.320 0.003 0.000 0.181 20 K C -0.523 176.158 176.600 0.135 0.000 1.064 20 K CA -0.456 55.941 56.287 0.184 0.000 0.839 20 K CB 0.971 33.558 32.500 0.145 0.000 0.819 20 K HN 0.205 nan 8.250 nan 0.000 0.523 21 V N 1.690 121.691 119.914 0.145 0.000 2.637 21 V HA 0.052 4.174 4.120 0.003 0.000 0.296 21 V C 0.743 176.914 176.094 0.129 0.000 1.046 21 V CA -0.111 62.272 62.300 0.139 0.000 1.066 21 V CB 0.727 32.641 31.823 0.151 0.000 0.968 21 V HN 0.318 nan 8.190 nan 0.000 0.483 22 K N 2.544 123.025 120.400 0.134 0.000 2.258 22 K HA 0.236 4.558 4.320 0.003 0.000 0.264 22 K C -0.039 176.643 176.600 0.137 0.000 1.007 22 K CA -0.353 56.003 56.287 0.114 0.000 0.941 22 K CB 0.521 33.090 32.500 0.115 0.000 0.966 22 K HN 0.717 nan 8.250 nan 0.000 0.480 23 Q N 3.695 123.542 119.800 0.079 0.000 2.340 23 Q HA 0.084 4.426 4.340 0.003 0.000 0.259 23 Q C -1.449 174.595 176.000 0.073 0.000 0.964 23 Q CA -0.489 55.348 55.803 0.057 0.000 0.900 23 Q CB 0.592 29.322 28.738 -0.014 0.000 1.228 23 Q HN 0.528 nan 8.270 nan 0.000 0.449 24 W N 6.482 127.790 121.300 0.013 0.000 2.223 24 W HA 0.212 4.873 4.660 0.002 0.000 0.334 24 W C -2.220 174.290 176.519 -0.015 0.000 1.334 24 W CA -1.664 55.721 57.345 0.065 0.000 1.246 24 W CB 0.598 30.199 29.460 0.235 0.000 1.184 24 W HN 0.585 nan 8.180 nan 0.000 0.563 25 P HA -0.030 nan 4.420 nan 0.000 0.264 25 P C -0.606 176.702 177.300 0.012 0.000 1.183 25 P CA 0.805 63.785 63.100 -0.200 0.000 0.763 25 P CB 0.403 31.903 31.700 -0.333 0.000 0.807 26 L N 1.527 122.725 121.223 -0.042 0.000 2.319 26 L HA 0.547 4.889 4.340 0.003 0.000 0.267 26 L C 0.751 177.572 176.870 -0.081 0.000 1.011 26 L CA -0.957 53.857 54.840 -0.043 0.000 0.818 26 L CB 1.809 43.816 42.059 -0.086 0.000 1.316 26 L HN 0.285 nan 8.230 nan 0.000 0.432 27 T N -3.349 111.144 114.554 -0.102 0.000 2.869 27 T HA 0.108 4.460 4.350 0.003 0.000 0.295 27 T C 0.881 175.508 174.700 -0.122 0.000 0.987 27 T CA -0.520 61.515 62.100 -0.109 0.000 1.109 27 T CB 1.622 70.419 68.868 -0.118 0.000 0.932 27 T HN 0.809 nan 8.240 nan 0.000 0.518 28 E N 1.583 121.723 120.200 -0.099 0.000 2.149 28 E HA -0.377 3.975 4.350 0.003 0.000 0.215 28 E C 1.753 178.270 176.600 -0.139 0.000 1.055 28 E CA 2.245 58.585 56.400 -0.100 0.000 0.870 28 E CB -0.178 29.479 29.700 -0.071 0.000 0.764 28 E HN 0.929 nan 8.360 nan 0.000 0.463 29 E N -0.053 120.062 120.200 -0.142 0.000 2.068 29 E HA -0.287 4.065 4.350 0.003 0.000 0.207 29 E C 2.048 178.409 176.600 -0.398 0.000 1.032 29 E CA 1.988 58.265 56.400 -0.205 0.000 0.839 29 E CB 0.013 29.629 29.700 -0.140 0.000 0.758 29 E HN 0.167 nan 8.360 nan 0.000 0.457 30 K N 0.175 120.329 120.400 -0.410 0.000 2.103 30 K HA -0.146 4.176 4.320 0.003 0.000 0.207 30 K C 2.267 178.654 176.600 -0.355 0.000 1.048 30 K CA 1.043 57.032 56.287 -0.497 0.000 0.930 30 K CB -0.425 31.890 32.500 -0.309 0.000 0.716 30 K HN 0.368 nan 8.250 nan 0.000 0.444 31 I N 1.285 121.713 120.570 -0.237 0.000 2.226 31 I HA -0.275 3.897 4.170 0.003 0.000 0.245 31 I C 2.360 178.378 176.117 -0.166 0.000 1.100 31 I CA 1.297 62.499 61.300 -0.164 0.000 1.374 31 I CB -0.177 37.753 38.000 -0.117 0.000 1.057 31 I HN 0.170 nan 8.210 nan 0.000 0.413 32 K N 0.866 121.153 120.400 -0.189 0.000 2.032 32 K HA -0.188 4.134 4.320 0.003 0.000 0.209 32 K C 2.285 178.765 176.600 -0.201 0.000 1.048 32 K CA 1.626 57.817 56.287 -0.161 0.000 0.927 32 K CB -0.340 32.075 32.500 -0.142 0.000 0.712 32 K HN 0.306 nan 8.250 nan 0.000 0.441 33 A N 1.736 124.332 122.820 -0.373 0.000 1.873 33 A HA -0.189 4.133 4.320 0.003 0.000 0.218 33 A C 2.170 179.621 177.584 -0.223 0.000 1.193 33 A CA 1.471 53.244 52.037 -0.440 0.000 0.629 33 A CB -0.843 17.524 19.000 -1.056 0.000 0.826 33 A HN 0.195 nan 8.150 nan 0.000 0.447 34 L N -0.539 120.557 121.223 -0.211 0.000 2.079 34 L HA -0.189 4.153 4.340 0.003 0.000 0.210 34 L C 2.557 179.399 176.870 -0.046 0.000 1.081 34 L CA 1.202 55.980 54.840 -0.102 0.000 0.752 34 L CB -0.565 41.443 42.059 -0.085 0.000 0.896 34 L HN 0.290 nan 8.230 nan 0.000 0.433 35 V N -0.169 119.717 119.914 -0.048 0.000 2.270 35 V HA -0.297 3.825 4.120 0.003 0.000 0.245 35 V C 2.441 178.527 176.094 -0.013 0.000 1.043 35 V CA 2.004 64.301 62.300 -0.006 0.000 1.014 35 V CB -0.440 31.375 31.823 -0.014 0.000 0.645 35 V HN 0.489 nan 8.190 nan 0.000 0.447 36 E N 0.128 120.311 120.200 -0.029 0.000 2.070 36 E HA -0.247 4.105 4.350 0.003 0.000 0.197 36 E C 2.141 178.735 176.600 -0.009 0.000 1.004 36 E CA 2.052 58.445 56.400 -0.012 0.000 0.805 36 E CB -0.187 29.512 29.700 -0.002 0.000 0.744 36 E HN 0.600 nan 8.360 nan 0.000 0.451 37 I N 0.342 120.904 120.570 -0.013 0.000 2.090 37 I HA -0.355 3.816 4.170 0.003 0.000 0.236 37 I C 2.648 178.731 176.117 -0.056 0.000 1.064 37 I CA 1.037 62.332 61.300 -0.009 0.000 1.324 37 I CB -0.531 37.472 38.000 0.005 0.000 1.044 37 I HN 0.364 nan 8.210 nan 0.000 0.399 38 C N 0.531 119.772 119.300 -0.097 0.000 2.401 38 C HA -0.186 4.276 4.460 0.003 0.000 0.276 38 C C 3.044 177.910 174.990 -0.206 0.000 1.233 38 C CA 1.606 60.481 59.018 -0.239 0.000 1.753 38 C CB -1.251 26.296 27.740 -0.321 0.000 2.029 38 C HN 0.544 nan 8.230 nan 0.000 0.478 39 T N 0.180 114.694 114.554 -0.067 0.000 2.759 39 T HA -0.203 4.149 4.350 0.003 0.000 0.269 39 T C 1.717 176.398 174.700 -0.032 0.000 1.042 39 T CA 1.964 64.058 62.100 -0.010 0.000 1.140 39 T CB -0.270 68.606 68.868 0.013 0.000 0.864 39 T HN 0.578 nan 8.240 nan 0.000 0.455 40 E N 1.009 121.184 120.200 -0.041 0.000 2.072 40 E HA 0.073 4.425 4.350 0.003 0.000 0.190 40 E C 2.078 178.641 176.600 -0.062 0.000 0.982 40 E CA 0.966 57.347 56.400 -0.032 0.000 0.803 40 E CB -0.319 29.375 29.700 -0.010 0.000 0.755 40 E HN 0.462 nan 8.360 nan 0.000 0.453 41 M N 0.101 119.635 119.600 -0.111 0.000 2.358 41 M HA -0.130 4.352 4.480 0.003 0.000 0.264 41 M C 2.157 178.348 176.300 -0.182 0.000 1.064 41 M CA 1.383 56.572 55.300 -0.185 0.000 1.093 41 M CB -0.162 32.267 32.600 -0.286 0.000 1.401 41 M HN 0.177 nan 8.290 nan 0.000 0.440 42 E N 0.971 121.088 120.200 -0.138 0.000 2.033 42 E HA -0.158 4.194 4.350 0.003 0.000 0.189 42 E C 1.834 178.409 176.600 -0.043 0.000 0.979 42 E CA 1.044 57.401 56.400 -0.072 0.000 0.802 42 E CB 0.192 29.900 29.700 0.012 0.000 0.763 42 E HN 0.384 nan 8.360 nan 0.000 0.449 43 K N 0.469 120.850 120.400 -0.031 0.000 2.074 43 K HA -0.193 4.129 4.320 0.003 0.000 0.209 43 K C 1.759 178.345 176.600 -0.023 0.000 1.048 43 K CA 1.737 58.013 56.287 -0.019 0.000 0.926 43 K CB -0.093 32.400 32.500 -0.012 0.000 0.713 43 K HN 0.165 nan 8.250 nan 0.000 0.444 44 E N -0.379 119.798 120.200 -0.037 0.000 2.512 44 E HA 0.017 4.369 4.350 0.003 0.000 0.195 44 E C 0.725 177.296 176.600 -0.047 0.000 1.083 44 E CA 0.246 56.626 56.400 -0.034 0.000 0.873 44 E CB 0.195 29.875 29.700 -0.034 0.000 0.897 44 E HN 0.474 nan 8.360 nan 0.000 0.514 45 G N 1.695 110.464 108.800 -0.053 0.000 2.212 45 G HA2 -0.413 3.549 3.960 0.003 0.000 0.267 45 G HA3 -0.413 3.549 3.960 0.003 0.000 0.267 45 G C 0.881 175.732 174.900 -0.082 0.000 1.002 45 G CA 1.087 46.157 45.100 -0.051 0.000 0.729 45 G HN 0.328 nan 8.290 nan 0.000 0.517 46 K N -0.496 119.810 120.400 -0.157 0.000 2.103 46 K HA 0.208 4.530 4.320 0.003 0.000 0.204 46 K C 1.605 178.050 176.600 -0.257 0.000 1.052 46 K CA 1.397 57.540 56.287 -0.240 0.000 0.945 46 K CB 0.047 32.265 32.500 -0.471 0.000 0.722 46 K HN 0.806 nan 8.250 nan 0.000 0.443 47 I N -3.588 116.819 120.570 -0.271 0.000 3.108 47 I HA 0.468 4.640 4.170 0.003 0.000 0.312 47 I C -0.766 175.313 176.117 -0.062 0.000 1.095 47 I CA -1.020 60.134 61.300 -0.243 0.000 1.000 47 I CB 2.423 40.179 38.000 -0.406 0.000 1.229 47 I HN -0.326 nan 8.210 nan 0.000 0.454 48 S N 0.905 116.633 115.700 0.047 0.000 2.541 48 S HA 0.412 4.884 4.470 0.003 0.000 0.271 48 S C -0.869 173.783 174.600 0.088 0.000 1.133 48 S CA -0.896 57.349 58.200 0.076 0.000 0.876 48 S CB 2.071 65.275 63.200 0.007 0.000 1.105 48 S HN 0.508 nan 8.310 nan 0.000 0.470 49 K N 1.987 122.364 120.400 -0.038 0.000 2.276 49 K HA 0.396 4.718 4.320 0.003 0.000 0.259 49 K C 0.037 176.512 176.600 -0.208 0.000 1.001 49 K CA 0.015 56.117 56.287 -0.308 0.000 0.927 49 K CB 0.263 32.562 32.500 -0.335 0.000 0.969 49 K HN 0.610 nan 8.250 nan 0.000 0.490 50 I N -2.653 117.763 120.570 -0.256 0.000 3.108 50 I HA 0.608 4.780 4.170 0.003 0.000 0.312 50 I C 0.171 176.191 176.117 -0.162 0.000 1.095 50 I CA -1.139 60.059 61.300 -0.169 0.000 1.000 50 I CB 1.947 39.861 38.000 -0.143 0.000 1.229 50 I HN 0.544 nan 8.210 nan 0.000 0.454 51 G N 0.865 109.592 108.800 -0.122 0.000 2.552 51 G HA2 0.546 4.508 3.960 0.003 0.000 0.318 51 G HA3 0.546 4.508 3.960 0.003 0.000 0.318 51 G C -1.830 173.007 174.900 -0.105 0.000 1.240 51 G CA -1.387 43.647 45.100 -0.110 0.000 1.002 51 G HN 0.592 nan 8.290 nan 0.000 0.493 52 P HA -0.091 nan 4.420 nan 0.000 0.228 52 P C 1.128 178.371 177.300 -0.095 0.000 1.151 52 P CA 0.874 63.918 63.100 -0.093 0.000 0.770 52 P CB 0.249 31.901 31.700 -0.081 0.000 0.786 53 E N -0.385 119.761 120.200 -0.089 0.000 2.511 53 E HA -0.081 4.271 4.350 0.003 0.000 0.196 53 E C 0.128 176.662 176.600 -0.110 0.000 1.066 53 E CA 0.222 56.567 56.400 -0.091 0.000 0.871 53 E CB -0.740 28.916 29.700 -0.073 0.000 0.863 53 E HN 0.119 nan 8.360 nan 0.000 0.520 54 N N 2.077 120.709 118.700 -0.113 0.000 2.558 54 N HA 0.140 4.882 4.740 0.003 0.000 0.242 54 N C -1.880 173.529 175.510 -0.168 0.000 0.979 54 N CA -1.953 51.028 53.050 -0.115 0.000 0.931 54 N CB 1.695 40.151 38.487 -0.053 0.000 1.122 54 N HN -0.094 nan 8.380 nan 0.000 0.508 55 P HA 0.051 nan 4.420 nan 0.000 0.245 55 P C -0.337 176.786 177.300 -0.295 0.000 1.206 55 P CA 0.243 63.139 63.100 -0.340 0.000 0.781 55 P CB 0.188 31.630 31.700 -0.430 0.000 0.994 56 Y N 0.836 121.144 120.300 0.012 0.000 2.300 56 Y HA 0.442 4.993 4.550 0.003 0.000 0.328 56 Y C 1.203 177.133 175.900 0.050 0.000 1.270 56 Y CA -0.281 57.848 58.100 0.050 0.000 1.352 56 Y CB 0.380 38.891 38.460 0.084 0.000 1.286 56 Y HN -0.075 nan 8.280 nan 0.000 0.536 57 N N -0.473 118.389 118.700 0.270 0.000 2.555 57 N HA 0.265 5.007 4.740 0.003 0.000 0.265 57 N C -2.009 173.622 175.510 0.201 0.000 1.135 57 N CA -0.324 52.844 53.050 0.197 0.000 0.925 57 N CB 1.886 40.446 38.487 0.123 0.000 1.662 57 N HN 0.641 nan 8.380 nan 0.000 0.489 58 T N 2.648 117.329 114.554 0.211 0.000 2.861 58 T HA 0.504 4.856 4.350 0.003 0.000 0.287 58 T C -2.787 171.970 174.700 0.095 0.000 1.003 58 T CA -1.038 61.156 62.100 0.157 0.000 0.977 58 T CB 2.121 71.084 68.868 0.158 0.000 0.996 58 T HN 0.306 nan 8.240 nan 0.000 0.448 59 P HA 0.311 nan 4.420 nan 0.000 0.271 59 P C -0.613 176.569 177.300 -0.196 0.000 1.216 59 P CA -0.484 62.581 63.100 -0.058 0.000 0.776 59 P CB 0.501 32.237 31.700 0.060 0.000 0.881 60 V N 0.255 119.934 119.914 -0.391 0.000 3.019 60 V HA 0.761 4.883 4.120 0.003 0.000 0.317 60 V C -0.645 175.050 176.094 -0.665 0.000 1.094 60 V CA -0.768 61.320 62.300 -0.353 0.000 1.000 60 V CB 1.435 33.113 31.823 -0.242 0.000 1.060 60 V HN 0.318 nan 8.190 nan 0.000 0.443 61 F N -0.773 119.130 119.950 -0.079 0.000 2.713 61 F HA 0.815 5.344 4.527 0.003 0.000 0.311 61 F C 0.004 175.741 175.800 -0.104 0.000 1.141 61 F CA -0.444 57.493 58.000 -0.105 0.000 0.939 61 F CB 1.921 40.827 39.000 -0.158 0.000 1.325 61 F HN 0.834 nan 8.300 nan 0.000 0.453 62 A N 2.470 125.341 122.820 0.084 0.000 2.287 62 A HA 0.876 5.198 4.320 0.003 0.000 0.317 62 A C -0.654 177.035 177.584 0.175 0.000 1.220 62 A CA -0.551 51.523 52.037 0.061 0.000 0.835 62 A CB 0.452 19.343 19.000 -0.183 0.000 1.180 62 A HN 0.754 nan 8.150 nan 0.000 0.500 63 I N -1.293 119.426 120.570 0.248 0.000 3.237 63 I HA 0.880 5.052 4.170 0.003 0.000 0.308 63 I C -0.470 175.803 176.117 0.260 0.000 1.093 63 I CA -1.299 60.129 61.300 0.213 0.000 1.001 63 I CB 1.814 39.895 38.000 0.134 0.000 1.245 63 I HN 0.399 nan 8.210 nan 0.000 0.485 64 K N 1.814 122.233 120.400 0.032 0.000 2.221 64 K HA 0.434 4.756 4.320 0.003 0.000 0.258 64 K C -1.076 175.420 176.600 -0.173 0.000 0.944 64 K CA -0.502 55.655 56.287 -0.216 0.000 0.823 64 K CB 1.504 33.768 32.500 -0.393 0.000 1.113 64 K HN 0.547 nan 8.250 nan 0.000 0.431 65 K N 2.424 122.697 120.400 -0.211 0.000 2.270 65 K HA 0.089 4.411 4.320 0.003 0.000 0.276 65 K C -0.388 176.113 176.600 -0.165 0.000 1.023 65 K CA -0.526 55.656 56.287 -0.175 0.000 0.955 65 K CB 0.657 33.062 32.500 -0.159 0.000 0.975 65 K HN 0.330 nan 8.250 nan 0.000 0.471 66 K N 2.657 122.973 120.400 -0.140 0.000 2.339 66 K HA -0.041 4.281 4.320 0.003 0.000 0.286 66 K C -0.783 175.759 176.600 -0.097 0.000 1.050 66 K CA 0.238 56.465 56.287 -0.100 0.000 0.956 66 K CB 0.196 32.655 32.500 -0.068 0.000 0.990 66 K HN 0.641 nan 8.250 nan 0.000 0.475 67 D N 2.155 122.499 120.400 -0.093 0.000 2.848 67 D HA -0.169 4.473 4.640 0.003 0.000 0.245 67 D C -1.568 174.679 176.300 -0.087 0.000 1.122 67 D CA 1.346 55.296 54.000 -0.082 0.000 0.769 67 D CB -1.090 39.669 40.800 -0.068 0.000 1.025 67 D HN 0.527 nan 8.370 nan 0.000 0.423 68 S N -1.284 114.347 115.700 -0.115 0.000 2.614 68 S HA 0.421 4.893 4.470 0.003 0.000 0.280 68 S C 0.653 175.147 174.600 -0.177 0.000 1.111 68 S CA -0.300 57.824 58.200 -0.126 0.000 0.847 68 S CB 1.334 64.458 63.200 -0.126 0.000 1.079 68 S HN 0.300 nan 8.310 nan 0.000 0.452 69 T N -1.140 113.317 114.554 -0.160 0.000 3.069 69 T HA 0.236 4.588 4.350 0.003 0.000 0.252 69 T C 0.182 174.730 174.700 -0.253 0.000 1.053 69 T CA -0.080 61.900 62.100 -0.201 0.000 0.964 69 T CB -0.064 68.738 68.868 -0.109 0.000 1.005 69 T HN 0.206 nan 8.240 nan 0.000 0.532 70 K N 1.544 121.830 120.400 -0.191 0.000 2.249 70 K HA 0.320 4.642 4.320 0.003 0.000 0.280 70 K C -0.573 175.912 176.600 -0.192 0.000 1.033 70 K CA -0.491 55.726 56.287 -0.117 0.000 0.946 70 K CB 0.851 33.325 32.500 -0.042 0.000 1.005 70 K HN 0.356 nan 8.250 nan 0.000 0.469 71 W N 1.469 122.751 121.300 -0.030 0.000 2.030 71 W HA 0.359 5.021 4.660 0.003 0.000 0.371 71 W C 0.809 177.309 176.519 -0.032 0.000 1.456 71 W CA -0.332 56.994 57.345 -0.032 0.000 1.570 71 W CB 0.559 30.003 29.460 -0.027 0.000 1.249 71 W HN 0.337 nan 8.180 nan 0.000 0.677 72 R N 1.901 122.564 120.500 0.271 0.000 2.522 72 R HA 0.188 4.530 4.340 0.003 0.000 0.283 72 R C -0.858 175.524 176.300 0.137 0.000 1.074 72 R CA -0.804 55.377 56.100 0.136 0.000 0.925 72 R CB 1.394 31.723 30.300 0.048 0.000 1.205 72 R HN 0.459 nan 8.270 nan 0.000 0.436 73 K N 4.048 124.509 120.400 0.103 0.000 2.368 73 K HA 0.122 4.444 4.320 0.003 0.000 0.282 73 K C -1.142 175.503 176.600 0.076 0.000 1.035 73 K CA -0.237 56.089 56.287 0.064 0.000 0.973 73 K CB 0.634 33.148 32.500 0.024 0.000 0.957 73 K HN 0.385 nan 8.250 nan 0.000 0.474 74 L N 5.576 126.850 121.223 0.085 0.000 2.372 74 L HA 0.292 4.634 4.340 0.003 0.000 0.273 74 L C -1.377 175.555 176.870 0.105 0.000 0.989 74 L CA -0.590 54.324 54.840 0.122 0.000 0.841 74 L CB 1.763 43.920 42.059 0.164 0.000 1.225 74 L HN 0.275 nan 8.230 nan 0.000 0.414 75 V N 3.761 123.650 119.914 -0.041 0.000 2.394 75 V HA 0.274 4.396 4.120 0.003 0.000 0.282 75 V C -0.058 175.900 176.094 -0.226 0.000 1.031 75 V CA -0.577 61.544 62.300 -0.298 0.000 0.881 75 V CB 1.477 32.795 31.823 -0.842 0.000 0.982 75 V HN 0.685 nan 8.190 nan 0.000 0.451 76 D N 3.825 124.197 120.400 -0.047 0.000 2.801 76 D HA 0.137 4.779 4.640 0.003 0.000 0.232 76 D C 0.775 177.097 176.300 0.037 0.000 1.128 76 D CA -0.118 53.926 54.000 0.074 0.000 1.003 76 D CB -0.455 40.501 40.800 0.259 0.000 1.110 76 D HN 0.502 nan 8.370 nan 0.000 0.477 77 F N 0.519 120.561 119.950 0.153 0.000 2.772 77 F HA 0.038 4.567 4.527 0.004 0.000 0.301 77 F C 2.219 178.101 175.800 0.137 0.000 1.250 77 F CA -0.176 57.914 58.000 0.150 0.000 1.441 77 F CB 0.051 39.163 39.000 0.188 0.000 1.112 77 F HN 0.137 nan 8.300 nan 0.000 0.563 78 R N 0.392 121.030 120.500 0.229 0.000 2.094 78 R HA -0.243 4.099 4.340 0.003 0.000 0.239 78 R C 2.174 178.550 176.300 0.128 0.000 1.137 78 R CA 1.947 58.125 56.100 0.129 0.000 0.943 78 R CB -0.297 30.004 30.300 0.001 0.000 0.850 78 R HN 0.183 nan 8.270 nan 0.000 0.433 79 E N 0.712 120.990 120.200 0.130 0.000 2.077 79 E HA -0.169 4.183 4.350 0.003 0.000 0.193 79 E C 1.772 178.451 176.600 0.131 0.000 0.989 79 E CA 0.895 57.361 56.400 0.110 0.000 0.800 79 E CB -0.244 29.520 29.700 0.108 0.000 0.746 79 E HN 0.143 nan 8.360 nan 0.000 0.452 80 L N 1.019 122.364 121.223 0.203 0.000 2.017 80 L HA -0.169 4.173 4.340 0.003 0.000 0.208 80 L C 1.558 178.579 176.870 0.251 0.000 1.073 80 L CA 1.902 56.862 54.840 0.200 0.000 0.745 80 L CB -0.765 41.455 42.059 0.267 0.000 0.894 80 L HN 0.129 nan 8.230 nan 0.000 0.432 81 N N -0.093 118.782 118.700 0.292 0.000 2.289 81 N HA -0.184 4.558 4.740 0.003 0.000 0.184 81 N C 1.727 177.311 175.510 0.123 0.000 1.016 81 N CA 1.196 54.386 53.050 0.234 0.000 0.872 81 N CB -0.219 38.372 38.487 0.173 0.000 0.973 81 N HN 0.496 nan 8.380 nan 0.000 0.433 82 K N 0.746 121.204 120.400 0.097 0.000 2.103 82 K HA 0.051 4.373 4.320 0.003 0.000 0.204 82 K C 1.347 177.961 176.600 0.024 0.000 1.052 82 K CA 0.706 57.019 56.287 0.045 0.000 0.945 82 K CB 0.088 32.609 32.500 0.036 0.000 0.722 82 K HN 0.220 nan 8.250 nan 0.000 0.443 83 R N 0.489 121.010 120.500 0.035 0.000 2.356 83 R HA 0.086 4.428 4.340 0.003 0.000 0.234 83 R C 0.044 176.349 176.300 0.007 0.000 0.929 83 R CA 0.238 56.334 56.100 -0.008 0.000 1.084 83 R CB 0.348 30.617 30.300 -0.052 0.000 1.105 83 R HN -0.079 nan 8.270 nan 0.000 0.515 84 T N 2.750 117.341 114.554 0.062 0.000 2.767 84 T HA 0.088 4.440 4.350 0.003 0.000 0.288 84 T C -0.004 174.603 174.700 -0.155 0.000 0.963 84 T CA -0.579 61.573 62.100 0.086 0.000 1.019 84 T CB 1.434 70.496 68.868 0.323 0.000 0.923 84 T HN 0.273 nan 8.240 nan 0.000 0.468 85 Q N 2.742 122.363 119.800 -0.299 0.000 2.352 85 Q HA 0.025 4.367 4.340 0.003 0.000 0.326 85 Q C -0.763 174.668 176.000 -0.948 0.000 1.135 85 Q CA 0.132 55.603 55.803 -0.553 0.000 1.000 85 Q CB 0.091 28.474 28.738 -0.592 0.000 1.237 85 Q HN 0.521 nan 8.270 nan 0.000 0.409 86 D N 0.827 120.635 120.400 -0.987 0.000 2.377 86 D HA 0.285 4.927 4.640 0.003 0.000 0.245 86 D C -1.041 174.290 176.300 -1.615 0.000 1.196 86 D CA -0.060 53.246 54.000 -1.157 0.000 0.962 86 D CB 0.394 40.402 40.800 -1.321 0.000 1.127 86 D HN 0.411 nan 8.370 nan 0.000 0.471 87 F N 0.762 120.145 119.950 -0.944 0.000 2.403 87 F HA 0.428 4.957 4.527 0.003 0.000 0.355 87 F C -0.405 175.105 175.800 -0.484 0.000 1.119 87 F CA -0.686 56.927 58.000 -0.645 0.000 1.007 87 F CB 0.763 39.534 39.000 -0.382 0.000 1.194 87 F HN 0.159 nan 8.300 nan 0.000 0.443 96 H N 1.503 120.645 119.070 0.120 0.000 2.562 96 H HA 0.488 5.046 4.556 0.003 0.000 0.314 96 H C -1.953 173.298 175.328 -0.128 0.000 1.079 96 H CA -1.468 54.528 56.048 -0.086 0.000 1.349 96 H CB 0.812 30.524 29.762 -0.083 0.000 1.432 96 H HN 0.066 nan 8.280 nan 0.000 0.479 97 P HA 0.174 nan 4.420 nan 0.000 0.251 97 P C 0.355 177.254 177.300 -0.668 0.000 1.718 97 P CA -0.219 62.564 63.100 -0.529 0.000 1.119 97 P CB 0.728 32.214 31.700 -0.356 0.000 1.762 98 A N 3.907 126.461 122.820 -0.443 0.000 2.009 98 A HA -0.190 4.132 4.320 0.003 0.000 0.222 98 A C 2.253 179.681 177.584 -0.261 0.000 1.175 98 A CA 2.193 54.050 52.037 -0.299 0.000 0.651 98 A CB -1.476 17.449 19.000 -0.125 0.000 0.815 98 A HN 0.512 nan 8.150 nan 0.000 0.459 99 G N -0.300 108.366 108.800 -0.224 0.000 2.422 99 G HA2 -0.160 3.802 3.960 0.003 0.000 0.218 99 G HA3 -0.160 3.802 3.960 0.003 0.000 0.218 99 G C 1.427 176.218 174.900 -0.182 0.000 1.146 99 G CA 1.150 46.151 45.100 -0.165 0.000 0.769 99 G HN 0.607 nan 8.290 nan 0.000 0.547 100 L N 1.796 122.877 121.223 -0.237 0.000 2.043 100 L HA -0.133 4.209 4.340 0.003 0.000 0.212 100 L C 2.866 179.607 176.870 -0.215 0.000 1.075 100 L CA 2.723 57.444 54.840 -0.200 0.000 0.752 100 L CB -0.514 41.403 42.059 -0.236 0.000 0.891 100 L HN 0.471 nan 8.230 nan 0.000 0.432 101 K N -0.887 119.358 120.400 -0.259 0.000 2.360 101 K HA -0.170 4.152 4.320 0.003 0.000 0.201 101 K C 1.679 178.097 176.600 -0.302 0.000 1.046 101 K CA 1.401 57.505 56.287 -0.306 0.000 0.945 101 K CB -0.374 31.960 32.500 -0.276 0.000 0.750 101 K HN 0.406 nan 8.250 nan 0.000 0.464 102 K N 0.927 121.196 120.400 -0.218 0.000 2.361 102 K HA 0.062 4.384 4.320 0.003 0.000 0.196 102 K C 0.183 176.687 176.600 -0.160 0.000 1.039 102 K CA 0.164 56.346 56.287 -0.175 0.000 1.001 102 K CB 0.202 32.627 32.500 -0.126 0.000 0.795 102 K HN 0.054 nan 8.250 nan 0.000 0.495 103 K N 1.543 121.850 120.400 -0.154 0.000 2.286 103 K HA -0.003 4.319 4.320 0.003 0.000 0.256 103 K C 0.976 177.491 176.600 -0.141 0.000 0.999 103 K CA 0.365 56.583 56.287 -0.116 0.000 0.908 103 K CB 0.450 32.903 32.500 -0.078 0.000 0.981 103 K HN -0.038 nan 8.250 nan 0.000 0.500 104 K N 0.451 120.788 120.400 -0.105 0.000 2.076 104 K HA 0.026 4.348 4.320 0.003 0.000 0.204 104 K C 0.292 176.860 176.600 -0.053 0.000 1.051 104 K CA 0.837 57.068 56.287 -0.093 0.000 0.949 104 K CB 0.220 32.671 32.500 -0.081 0.000 0.726 104 K HN 0.327 nan 8.250 nan 0.000 0.443 105 S N 0.555 116.168 115.700 -0.144 0.000 2.557 105 S HA 0.403 4.875 4.470 0.003 0.000 0.291 105 S C -1.032 173.423 174.600 -0.243 0.000 1.116 105 S CA -0.798 57.238 58.200 -0.272 0.000 0.992 105 S CB 2.347 65.165 63.200 -0.637 0.000 1.028 105 S HN -0.123 nan 8.310 nan 0.000 0.484 106 V N 3.036 122.884 119.914 -0.109 0.000 2.487 106 V HA 0.589 4.711 4.120 0.003 0.000 0.298 106 V C -0.031 176.189 176.094 0.211 0.000 1.028 106 V CA -0.556 61.811 62.300 0.111 0.000 0.860 106 V CB 1.928 33.833 31.823 0.136 0.000 0.991 106 V HN 0.855 nan 8.190 nan 0.000 0.427 107 T N 3.617 118.371 114.554 0.334 0.000 2.918 107 T HA 0.690 5.042 4.350 0.003 0.000 0.286 107 T C -0.528 174.308 174.700 0.227 0.000 1.026 107 T CA -0.467 61.817 62.100 0.307 0.000 1.031 107 T CB 1.990 71.061 68.868 0.339 0.000 1.046 107 T HN 0.395 nan 8.240 nan 0.000 0.479 108 V N 3.306 123.331 119.914 0.186 0.000 2.448 108 V HA 0.519 4.641 4.120 0.003 0.000 0.295 108 V C -0.868 175.194 176.094 -0.053 0.000 1.025 108 V CA -0.857 61.434 62.300 -0.014 0.000 0.859 108 V CB 1.355 33.192 31.823 0.024 0.000 0.988 108 V HN 0.555 nan 8.190 nan 0.000 0.431 109 L N 3.229 124.366 121.223 -0.144 0.000 2.330 109 L HA 0.618 4.960 4.340 0.003 0.000 0.271 109 L C -0.224 176.509 176.870 -0.228 0.000 1.013 109 L CA -0.169 54.579 54.840 -0.154 0.000 0.816 109 L CB 1.664 43.637 42.059 -0.144 0.000 1.287 109 L HN 0.676 nan 8.230 nan 0.000 0.435 110 D N 0.698 120.952 120.400 -0.243 0.000 2.412 110 D HA 0.304 4.946 4.640 0.003 0.000 0.224 110 D C 0.276 176.412 176.300 -0.274 0.000 1.093 110 D CA -0.236 53.609 54.000 -0.260 0.000 0.850 110 D CB 1.039 41.676 40.800 -0.271 0.000 1.046 110 D HN 0.249 nan 8.370 nan 0.000 0.507 111 V N 2.108 121.844 119.914 -0.295 0.000 3.177 111 V HA 0.436 4.558 4.120 0.003 0.000 0.342 111 V C 1.715 177.471 176.094 -0.564 0.000 1.379 111 V CA 0.261 62.333 62.300 -0.380 0.000 1.191 111 V CB 0.311 31.924 31.823 -0.350 0.000 1.167 111 V HN 0.440 nan 8.190 nan 0.000 0.471 112 G N 0.979 109.499 108.800 -0.466 0.000 2.469 112 G HA2 -0.243 3.719 3.960 0.003 0.000 0.220 112 G HA3 -0.243 3.719 3.960 0.003 0.000 0.220 112 G C 0.968 175.435 174.900 -0.723 0.000 1.136 112 G CA 1.254 46.047 45.100 -0.511 0.000 0.759 112 G HN 0.542 nan 8.290 nan 0.000 0.562 113 D N 0.770 120.780 120.400 -0.651 0.000 2.351 113 D HA 0.061 4.703 4.640 0.003 0.000 0.216 113 D C 2.600 178.615 176.300 -0.476 0.000 0.968 113 D CA 0.805 54.425 54.000 -0.634 0.000 0.899 113 D CB -0.251 40.330 40.800 -0.366 0.000 0.907 113 D HN 0.335 nan 8.370 nan 0.000 0.514 114 A N 0.323 122.732 122.820 -0.685 0.000 1.883 114 A HA -0.239 4.083 4.320 0.003 0.000 0.217 114 A C 1.739 178.909 177.584 -0.691 0.000 1.186 114 A CA 1.149 52.703 52.037 -0.806 0.000 0.624 114 A CB -0.992 17.181 19.000 -1.378 0.000 0.822 114 A HN 0.228 nan 8.150 nan 0.000 0.444 115 Y N -1.182 118.815 120.300 -0.506 0.000 2.274 115 Y HA -0.135 4.417 4.550 0.003 0.000 0.290 115 Y C 1.941 177.976 175.900 0.225 0.000 1.145 115 Y CA 0.306 58.314 58.100 -0.154 0.000 1.203 115 Y CB -1.060 37.367 38.460 -0.054 0.000 0.984 115 Y HN 0.309 nan 8.280 nan 0.000 0.533 116 F N 0.294 120.313 119.950 0.115 0.000 2.605 116 F HA -0.113 4.415 4.527 0.003 0.000 0.296 116 F C 1.424 177.294 175.800 0.117 0.000 1.146 116 F CA 0.717 58.794 58.000 0.128 0.000 1.478 116 F CB -1.229 37.820 39.000 0.082 0.000 1.107 116 F HN 0.044 nan 8.300 nan 0.000 0.600 117 S N -1.005 114.880 115.700 0.309 0.000 2.384 117 S HA 0.573 5.045 4.470 0.003 0.000 0.227 117 S C -0.581 174.179 174.600 0.267 0.000 1.257 117 S CA -0.414 57.931 58.200 0.241 0.000 1.249 117 S CB 0.044 63.372 63.200 0.213 0.000 1.018 117 S HN -0.155 nan 8.310 nan 0.000 0.478 118 V N 2.329 122.401 119.914 0.264 0.000 2.716 118 V HA 0.392 4.514 4.120 0.003 0.000 0.284 118 V C -2.617 173.600 176.094 0.204 0.000 1.129 118 V CA -1.494 60.956 62.300 0.250 0.000 0.926 118 V CB 2.131 34.161 31.823 0.345 0.000 1.051 118 V HN 0.375 nan 8.190 nan 0.000 0.458 119 P HA 0.157 nan 4.420 nan 0.000 0.268 119 P C -0.771 176.609 177.300 0.133 0.000 1.208 119 P CA -0.146 63.031 63.100 0.127 0.000 0.777 119 P CB 1.594 33.352 31.700 0.096 0.000 0.875 120 L N 2.051 123.347 121.223 0.122 0.000 2.317 120 L HA 0.375 4.717 4.340 0.003 0.000 0.281 120 L C -0.025 176.907 176.870 0.103 0.000 1.024 120 L CA -0.644 54.266 54.840 0.115 0.000 0.810 120 L CB 0.705 42.823 42.059 0.098 0.000 1.240 120 L HN 0.268 nan 8.230 nan 0.000 0.427 121 D N 2.629 123.094 120.400 0.110 0.000 2.662 121 D HA -0.125 4.517 4.640 0.003 0.000 0.233 121 D C 1.110 177.475 176.300 0.108 0.000 1.129 121 D CA 0.794 54.858 54.000 0.108 0.000 0.851 121 D CB 0.860 41.733 40.800 0.121 0.000 1.152 121 D HN 0.726 nan 8.370 nan 0.000 0.507 122 E N 2.286 122.530 120.200 0.075 0.000 2.169 122 E HA -0.243 4.109 4.350 0.003 0.000 0.202 122 E C 0.966 177.588 176.600 0.036 0.000 1.016 122 E CA 1.675 58.103 56.400 0.047 0.000 0.817 122 E CB 0.162 29.882 29.700 0.033 0.000 0.736 122 E HN 0.593 nan 8.360 nan 0.000 0.462 123 D N -1.214 119.226 120.400 0.067 0.000 2.317 123 D HA -0.101 4.541 4.640 0.003 0.000 0.211 123 D C 1.254 177.583 176.300 0.048 0.000 0.966 123 D CA 0.407 54.435 54.000 0.047 0.000 0.876 123 D CB 0.053 40.904 40.800 0.085 0.000 0.927 123 D HN 0.198 nan 8.370 nan 0.000 0.519 124 F N 1.810 121.733 119.950 -0.046 0.000 2.473 124 F HA 0.095 4.624 4.527 0.003 0.000 0.294 124 F C 2.175 177.881 175.800 -0.157 0.000 1.103 124 F CA 0.308 58.290 58.000 -0.029 0.000 1.442 124 F CB 0.106 39.081 39.000 -0.041 0.000 1.097 124 F HN -0.282 nan 8.300 nan 0.000 0.547 125 R N 0.930 121.388 120.500 -0.069 0.000 2.174 125 R HA -0.257 4.085 4.340 0.003 0.000 0.253 125 R C 2.133 178.314 176.300 -0.198 0.000 1.165 125 R CA 2.078 58.119 56.100 -0.099 0.000 0.984 125 R CB -0.644 29.645 30.300 -0.019 0.000 0.873 125 R HN 0.410 nan 8.270 nan 0.000 0.456 126 K N -0.518 119.667 120.400 -0.358 0.000 2.283 126 K HA -0.144 4.178 4.320 0.003 0.000 0.202 126 K C 1.050 177.428 176.600 -0.371 0.000 1.048 126 K CA 1.372 57.458 56.287 -0.337 0.000 0.948 126 K CB -0.158 32.115 32.500 -0.379 0.000 0.742 126 K HN 0.203 nan 8.250 nan 0.000 0.458 127 Y N 2.474 122.499 120.300 -0.459 0.000 2.561 127 Y HA -0.026 4.526 4.550 0.003 0.000 0.291 127 Y C 2.225 177.926 175.900 -0.332 0.000 1.141 127 Y CA 1.014 58.734 58.100 -0.633 0.000 1.303 127 Y CB -0.299 37.484 38.460 -1.128 0.000 1.015 127 Y HN 0.294 nan 8.280 nan 0.000 0.547 128 T N -2.267 112.246 114.554 -0.067 0.000 3.169 128 T HA 0.433 4.785 4.350 0.003 0.000 0.250 128 T C 0.872 175.848 174.700 0.459 0.000 1.111 128 T CA 0.021 62.248 62.100 0.212 0.000 1.010 128 T CB -0.660 68.317 68.868 0.181 0.000 0.984 128 T HN 0.188 nan 8.240 nan 0.000 0.537 129 A N 1.771 124.751 122.820 0.267 0.000 2.540 129 A HA 0.528 4.850 4.320 0.003 0.000 0.239 129 A C -0.027 177.744 177.584 0.311 0.000 1.061 129 A CA -0.393 51.770 52.037 0.209 0.000 0.758 129 A CB -0.565 18.511 19.000 0.126 0.000 0.991 129 A HN 0.810 nan 8.150 nan 0.000 0.502 130 F N -0.625 119.417 119.950 0.153 0.000 2.685 130 F HA 0.847 5.376 4.527 0.003 0.000 0.315 130 F C -0.420 175.428 175.800 0.081 0.000 1.126 130 F CA -0.821 57.239 58.000 0.099 0.000 0.950 130 F CB 1.427 40.477 39.000 0.083 0.000 1.360 130 F HN 0.344 nan 8.300 nan 0.000 0.469 131 T N 2.139 116.813 114.554 0.201 0.000 2.921 131 T HA 0.553 4.905 4.350 0.003 0.000 0.297 131 T C -0.936 173.834 174.700 0.117 0.000 1.013 131 T CA -0.321 61.815 62.100 0.060 0.000 0.990 131 T CB 1.623 70.489 68.868 -0.004 0.000 1.023 131 T HN 0.552 nan 8.240 nan 0.000 0.447 132 I N 6.456 127.086 120.570 0.099 0.000 2.301 132 I HA 0.270 4.442 4.170 0.003 0.000 0.292 132 I C -1.664 174.448 176.117 -0.007 0.000 1.046 132 I CA -1.857 59.485 61.300 0.070 0.000 1.282 132 I CB 0.749 38.809 38.000 0.100 0.000 1.409 132 I HN 0.371 nan 8.210 nan 0.000 0.484 133 P HA 0.174 nan 4.420 nan 0.000 0.277 133 P C -0.682 176.582 177.300 -0.060 0.000 1.276 133 P CA -0.387 62.679 63.100 -0.056 0.000 0.788 133 P CB 0.976 32.633 31.700 -0.072 0.000 1.114 134 S N -0.819 114.842 115.700 -0.065 0.000 2.568 134 S HA 0.507 4.979 4.470 0.003 0.000 0.293 134 S C 0.213 174.773 174.600 -0.066 0.000 1.089 134 S CA -0.906 57.256 58.200 -0.063 0.000 0.945 134 S CB 0.570 63.734 63.200 -0.058 0.000 1.077 134 S HN 0.198 nan 8.310 nan 0.000 0.485 135 I N 2.457 122.989 120.570 -0.063 0.000 2.892 135 I HA 0.126 4.298 4.170 0.003 0.000 0.287 135 I C 1.415 177.497 176.117 -0.058 0.000 1.205 135 I CA 0.295 61.557 61.300 -0.062 0.000 1.409 135 I CB -0.776 37.191 38.000 -0.055 0.000 1.367 135 I HN 1.087 nan 8.210 nan 0.000 0.597 136 N N 4.250 122.915 118.700 -0.059 0.000 2.685 136 N HA -0.286 4.456 4.740 0.003 0.000 0.251 136 N C 0.300 175.778 175.510 -0.053 0.000 1.020 136 N CA 1.012 54.030 53.050 -0.054 0.000 0.762 136 N CB -0.893 37.567 38.487 -0.044 0.000 0.958 136 N HN 0.681 nan 8.380 nan 0.000 0.539 137 N N -1.439 117.226 118.700 -0.059 0.000 2.661 137 N HA -0.255 4.487 4.740 0.003 0.000 0.249 137 N C 0.351 175.831 175.510 -0.050 0.000 1.142 137 N CA 1.377 54.393 53.050 -0.057 0.000 0.727 137 N CB -1.132 37.321 38.487 -0.056 0.000 1.099 137 N HN 0.732 nan 8.380 nan 0.000 0.558 138 E N -0.407 119.765 120.200 -0.048 0.000 2.338 138 E HA -0.062 4.290 4.350 0.003 0.000 0.197 138 E C 0.577 177.150 176.600 -0.045 0.000 1.007 138 E CA 1.245 57.619 56.400 -0.043 0.000 0.849 138 E CB 0.140 29.816 29.700 -0.040 0.000 0.774 138 E HN 0.650 nan 8.360 nan 0.000 0.506 139 T N -3.880 110.644 114.554 -0.050 0.000 2.916 139 T HA 0.248 4.600 4.350 0.003 0.000 0.305 139 T C -2.395 172.269 174.700 -0.061 0.000 1.119 139 T CA -1.940 60.128 62.100 -0.054 0.000 1.008 139 T CB 1.803 70.639 68.868 -0.054 0.000 1.129 139 T HN -0.347 nan 8.240 nan 0.000 0.480 140 P HA -0.020 nan 4.420 nan 0.000 0.225 140 P C 0.793 178.046 177.300 -0.078 0.000 1.154 140 P CA 2.563 65.619 63.100 -0.073 0.000 0.933 140 P CB -0.435 31.215 31.700 -0.082 0.000 0.790 141 G N -1.511 107.239 108.800 -0.083 0.000 3.363 141 G HA2 -0.102 3.860 3.960 0.003 0.000 0.685 141 G HA3 -0.102 3.860 3.960 0.003 0.000 0.685 141 G C -0.605 174.227 174.900 -0.113 0.000 1.199 141 G CA -0.883 44.168 45.100 -0.082 0.000 0.946 141 G HN 0.179 nan 8.290 nan 0.000 0.558 142 I N 3.417 123.920 120.570 -0.113 0.000 2.517 142 I HA 0.203 4.375 4.170 0.003 0.000 0.285 142 I C 1.024 176.971 176.117 -0.283 0.000 1.106 142 I CA -0.144 61.035 61.300 -0.200 0.000 1.402 142 I CB 0.411 38.337 38.000 -0.124 0.000 1.399 142 I HN 0.274 nan 8.210 nan 0.000 0.535 143 R N 6.323 126.554 120.500 -0.448 0.000 2.474 143 R HA 0.642 4.984 4.340 0.003 0.000 0.295 143 R C -1.286 174.544 176.300 -0.784 0.000 0.980 143 R CA -0.771 55.045 56.100 -0.472 0.000 0.934 143 R CB 1.911 32.025 30.300 -0.311 0.000 1.101 143 R HN 0.438 nan 8.270 nan 0.000 0.469 144 Y N -0.399 119.518 120.300 -0.638 0.000 2.655 144 Y HA 0.258 4.809 4.550 0.003 0.000 0.336 144 Y C -0.222 175.352 175.900 -0.543 0.000 1.154 144 Y CA -0.917 56.790 58.100 -0.655 0.000 1.055 144 Y CB 2.075 39.974 38.460 -0.934 0.000 1.295 144 Y HN 0.485 nan 8.280 nan 0.000 0.465 145 Q N -0.433 119.343 119.800 -0.040 0.000 2.462 145 Q HA 0.540 4.882 4.340 0.003 0.000 0.285 145 Q C -2.176 173.919 176.000 0.158 0.000 1.035 145 Q CA -1.119 54.757 55.803 0.123 0.000 0.799 145 Q CB 2.256 31.026 28.738 0.053 0.000 1.452 145 Q HN 0.598 nan 8.270 nan 0.000 0.404 146 Y N 0.937 121.326 120.300 0.149 0.000 2.301 146 Y HA 0.253 4.804 4.550 0.003 0.000 0.328 146 Y C 0.602 176.521 175.900 0.033 0.000 1.242 146 Y CA 0.297 58.457 58.100 0.100 0.000 1.323 146 Y CB 1.351 39.873 38.460 0.104 0.000 1.266 146 Y HN 0.806 nan 8.280 nan 0.000 0.527 147 N N -0.381 118.409 118.700 0.151 0.000 2.516 147 N HA 0.098 4.840 4.740 0.003 0.000 0.197 147 N C -0.339 175.247 175.510 0.127 0.000 1.064 147 N CA 0.127 53.234 53.050 0.094 0.000 0.866 147 N CB 0.628 39.136 38.487 0.035 0.000 1.255 147 N HN 0.365 nan 8.380 nan 0.000 0.447 148 V N -0.466 119.547 119.914 0.165 0.000 3.336 148 V HA 0.432 4.554 4.120 0.003 0.000 0.314 148 V C 0.133 176.384 176.094 0.260 0.000 1.088 148 V CA -1.124 61.294 62.300 0.196 0.000 1.033 148 V CB 0.710 32.633 31.823 0.167 0.000 1.181 148 V HN -0.017 nan 8.190 nan 0.000 0.449 149 L N 3.319 124.704 121.223 0.270 0.000 2.477 149 L HA 0.324 4.666 4.340 0.003 0.000 0.272 149 L C -2.044 174.964 176.870 0.230 0.000 1.157 149 L CA -1.269 53.699 54.840 0.214 0.000 0.889 149 L CB 0.631 42.798 42.059 0.181 0.000 1.158 149 L HN 0.583 nan 8.230 nan 0.000 0.473 150 P HA 0.092 nan 4.420 nan 0.000 0.280 150 P C -1.221 176.085 177.300 0.009 0.000 1.244 150 P CA -0.568 62.260 63.100 -0.454 0.000 0.784 150 P CB 0.789 31.656 31.700 -1.389 0.000 0.913 151 Q N 1.331 121.319 119.800 0.313 0.000 2.337 151 Q HA 0.370 4.712 4.340 0.003 0.000 0.270 151 Q C 1.194 177.389 176.000 0.326 0.000 1.002 151 Q CA 0.294 56.279 55.803 0.305 0.000 0.888 151 Q CB -0.002 28.880 28.738 0.239 0.000 1.222 151 Q HN 0.863 nan 8.270 nan 0.000 0.400 152 G N 1.553 110.516 108.800 0.272 0.000 2.195 152 G HA2 -0.256 3.706 3.960 0.003 0.000 0.246 152 G HA3 -0.256 3.706 3.960 0.003 0.000 0.246 152 G C -0.637 174.500 174.900 0.395 0.000 0.984 152 G CA -0.146 45.177 45.100 0.372 0.000 0.633 152 G HN 0.682 nan 8.290 nan 0.000 0.525 153 W N 2.525 123.762 121.300 -0.105 0.000 2.315 153 W HA 0.612 5.274 4.660 0.003 0.000 0.316 153 W C 1.355 177.722 176.519 -0.255 0.000 1.211 153 W CA -0.805 56.333 57.345 -0.345 0.000 1.201 153 W CB 1.028 30.087 29.460 -0.669 0.000 1.184 153 W HN 0.133 nan 8.180 nan 0.000 0.544 154 K N 3.236 123.319 120.400 -0.530 0.000 2.209 154 K HA -0.105 4.217 4.320 0.003 0.000 0.204 154 K C 1.631 177.522 176.600 -1.182 0.000 1.048 154 K CA 1.862 57.772 56.287 -0.628 0.000 0.940 154 K CB -0.480 31.832 32.500 -0.314 0.000 0.729 154 K HN 0.720 nan 8.250 nan 0.000 0.451 155 G N 0.236 107.580 108.800 -2.428 0.000 2.421 155 G HA2 -0.165 3.797 3.960 0.003 0.000 0.217 155 G HA3 -0.165 3.797 3.960 0.003 0.000 0.217 155 G C 1.350 175.270 174.900 -1.634 0.000 1.143 155 G CA 0.609 44.101 45.100 -2.681 0.000 0.784 155 G HN 0.342 nan 8.290 nan 0.000 0.541 156 S N 1.895 116.905 115.700 -1.151 0.000 2.365 156 S HA -0.108 4.364 4.470 0.003 0.000 0.225 156 S C 0.115 174.256 174.600 -0.765 0.000 1.039 156 S CA 1.705 59.361 58.200 -0.907 0.000 1.033 156 S CB -0.977 61.415 63.200 -1.347 0.000 0.887 156 S HN 0.330 nan 8.310 nan 0.000 0.447 157 P HA -0.028 nan 4.420 nan 0.000 0.216 157 P C 1.545 178.730 177.300 -0.191 0.000 1.153 157 P CA 1.475 64.479 63.100 -0.160 0.000 0.848 157 P CB -0.154 31.424 31.700 -0.202 0.000 0.787 158 A N -0.044 122.490 122.820 -0.478 0.000 1.837 158 A HA -0.232 4.090 4.320 0.003 0.000 0.216 158 A C 2.230 179.614 177.584 -0.333 0.000 1.210 158 A CA 1.980 53.716 52.037 -0.502 0.000 0.632 158 A CB -1.768 16.591 19.000 -1.068 0.000 0.843 158 A HN 0.066 nan 8.150 nan 0.000 0.448 159 I N -2.032 118.290 120.570 -0.414 0.000 2.145 159 I HA -0.294 3.878 4.170 0.003 0.000 0.244 159 I C 2.318 178.414 176.117 -0.036 0.000 1.075 159 I CA 2.003 63.189 61.300 -0.190 0.000 1.332 159 I CB -0.323 37.583 38.000 -0.156 0.000 1.033 159 I HN 0.442 nan 8.210 nan 0.000 0.410 160 F N 1.233 121.127 119.950 -0.093 0.000 2.802 160 F HA -0.121 4.408 4.527 0.004 0.000 0.300 160 F C 2.290 178.076 175.800 -0.023 0.000 1.168 160 F CA 0.532 58.545 58.000 0.021 0.000 1.433 160 F CB -0.126 39.009 39.000 0.224 0.000 1.115 160 F HN 0.035 nan 8.300 nan 0.000 0.582 161 Q N 0.607 120.406 119.800 -0.001 0.000 1.998 161 Q HA -0.231 4.111 4.340 0.003 0.000 0.209 161 Q C 2.261 178.180 176.000 -0.135 0.000 1.002 161 Q CA 2.895 58.672 55.803 -0.043 0.000 0.858 161 Q CB -0.799 27.904 28.738 -0.060 0.000 0.932 161 Q HN 0.365 nan 8.270 nan 0.000 0.416 162 S N -0.127 115.482 115.700 -0.152 0.000 2.404 162 S HA -0.287 4.185 4.470 0.003 0.000 0.230 162 S C 2.036 176.478 174.600 -0.262 0.000 1.046 162 S CA 1.641 59.743 58.200 -0.163 0.000 1.135 162 S CB -1.257 61.861 63.200 -0.136 0.000 1.056 162 S HN 0.550 nan 8.310 nan 0.000 0.426 163 S N 0.555 116.001 115.700 -0.424 0.000 2.407 163 S HA -0.193 4.279 4.470 0.003 0.000 0.235 163 S C 1.849 176.081 174.600 -0.614 0.000 1.036 163 S CA 1.722 59.569 58.200 -0.589 0.000 1.013 163 S CB -0.394 62.245 63.200 -0.936 0.000 0.820 163 S HN 0.385 nan 8.310 nan 0.000 0.476 164 M N 1.200 120.465 119.600 -0.559 0.000 2.132 164 M HA -0.016 4.466 4.480 0.003 0.000 0.263 164 M C 2.005 178.198 176.300 -0.177 0.000 1.065 164 M CA 1.965 57.142 55.300 -0.205 0.000 1.122 164 M CB -1.285 31.365 32.600 0.083 0.000 1.365 164 M HN 0.222 nan 8.290 nan 0.000 0.411 165 T N 0.653 115.117 114.554 -0.149 0.000 2.746 165 T HA -0.146 4.206 4.350 0.003 0.000 0.267 165 T C 1.817 176.436 174.700 -0.135 0.000 1.039 165 T CA 1.538 63.578 62.100 -0.101 0.000 1.142 165 T CB -0.184 68.646 68.868 -0.063 0.000 0.866 165 T HN 0.409 nan 8.240 nan 0.000 0.444 166 K N 0.756 121.044 120.400 -0.187 0.000 1.971 166 K HA -0.097 4.225 4.320 0.003 0.000 0.221 166 K C 2.186 178.590 176.600 -0.327 0.000 1.050 166 K CA 1.741 57.916 56.287 -0.187 0.000 0.967 166 K CB -0.596 31.789 32.500 -0.192 0.000 0.733 166 K HN 0.284 nan 8.250 nan 0.000 0.445 167 I N 1.417 121.593 120.570 -0.657 0.000 2.285 167 I HA -0.357 3.815 4.170 0.003 0.000 0.253 167 I C 2.167 177.975 176.117 -0.514 0.000 1.104 167 I CA 1.417 61.995 61.300 -1.204 0.000 1.372 167 I CB -0.424 36.970 38.000 -1.010 0.000 1.057 167 I HN 0.225 nan 8.210 nan 0.000 0.431 168 L N 0.036 121.129 121.223 -0.217 0.000 2.202 168 L HA -0.096 4.246 4.340 0.003 0.000 0.205 168 L C 2.586 179.484 176.870 0.046 0.000 1.083 168 L CA 0.736 55.554 54.840 -0.037 0.000 0.790 168 L CB -0.659 41.377 42.059 -0.038 0.000 0.942 168 L HN 0.262 nan 8.230 nan 0.000 0.452 169 E N 1.114 121.329 120.200 0.024 0.000 2.169 169 E HA -0.228 4.124 4.350 0.003 0.000 0.202 169 E C -0.782 175.887 176.600 0.115 0.000 1.016 169 E CA 1.725 58.164 56.400 0.064 0.000 0.817 169 E CB -2.195 27.533 29.700 0.047 0.000 0.736 169 E HN 0.368 nan 8.360 nan 0.000 0.462 170 P HA -0.144 nan 4.420 nan 0.000 0.214 170 P C 1.465 178.853 177.300 0.147 0.000 1.162 170 P CA 1.165 64.398 63.100 0.222 0.000 0.874 170 P CB -0.227 31.728 31.700 0.424 0.000 0.784 171 F N 1.227 121.137 119.950 -0.066 0.000 2.102 171 F HA -0.131 4.398 4.527 0.003 0.000 0.298 171 F C 2.756 178.511 175.800 -0.075 0.000 1.105 171 F CA 1.554 59.444 58.000 -0.183 0.000 1.239 171 F CB -0.431 38.322 39.000 -0.411 0.000 0.991 171 F HN -0.284 nan 8.300 nan 0.000 0.474 172 R N 0.335 120.954 120.500 0.198 0.000 2.112 172 R HA -0.225 4.117 4.340 0.003 0.000 0.242 172 R C 2.132 178.467 176.300 0.058 0.000 1.137 172 R CA 2.257 58.433 56.100 0.127 0.000 0.944 172 R CB -0.466 29.890 30.300 0.094 0.000 0.857 172 R HN 0.310 nan 8.270 nan 0.000 0.435 173 K N -0.061 120.365 120.400 0.042 0.000 2.155 173 K HA -0.157 4.165 4.320 0.003 0.000 0.203 173 K C 2.180 178.766 176.600 -0.023 0.000 1.052 173 K CA 1.024 57.321 56.287 0.017 0.000 0.948 173 K CB -0.046 32.471 32.500 0.028 0.000 0.728 173 K HN 0.026 nan 8.250 nan 0.000 0.448 174 Q N 1.809 121.571 119.800 -0.063 0.000 2.079 174 Q HA -0.085 4.257 4.340 0.003 0.000 0.200 174 Q C -0.150 175.743 176.000 -0.180 0.000 0.974 174 Q CA 1.582 57.301 55.803 -0.139 0.000 0.840 174 Q CB 0.155 28.755 28.738 -0.232 0.000 0.898 174 Q HN 0.184 nan 8.270 nan 0.000 0.430 175 N N -0.016 118.562 118.700 -0.204 0.000 2.818 175 N HA 0.245 4.987 4.740 0.003 0.000 0.301 175 N C -2.445 173.054 175.510 -0.018 0.000 1.821 175 N CA -1.122 51.841 53.050 -0.144 0.000 0.930 175 N CB 1.352 39.694 38.487 -0.242 0.000 1.263 175 N HN 0.149 nan 8.380 nan 0.000 0.487 176 P HA -0.136 nan 4.420 nan 0.000 0.229 176 P C 0.479 177.794 177.300 0.024 0.000 1.150 176 P CA 1.033 64.144 63.100 0.018 0.000 0.765 176 P CB 0.148 31.852 31.700 0.007 0.000 0.783 177 D N -1.494 118.919 120.400 0.021 0.000 2.355 177 D HA -0.028 4.614 4.640 0.003 0.000 0.218 177 D C 0.601 176.932 176.300 0.052 0.000 1.004 177 D CA 0.282 54.298 54.000 0.027 0.000 0.880 177 D CB -0.120 40.692 40.800 0.020 0.000 0.911 177 D HN 0.211 nan 8.370 nan 0.000 0.528 178 I N 0.974 121.590 120.570 0.078 0.000 2.412 178 I HA 0.185 4.357 4.170 0.003 0.000 0.296 178 I C -0.455 175.727 176.117 0.110 0.000 0.987 178 I CA -1.056 60.316 61.300 0.120 0.000 1.180 178 I CB 2.451 40.564 38.000 0.188 0.000 1.340 178 I HN -0.299 nan 8.210 nan 0.000 0.455 179 V N 7.345 127.322 119.914 0.106 0.000 2.398 179 V HA 0.456 4.578 4.120 0.003 0.000 0.286 179 V C -0.076 176.101 176.094 0.139 0.000 1.026 179 V CA -0.470 61.886 62.300 0.092 0.000 0.868 179 V CB 1.596 33.445 31.823 0.043 0.000 0.982 179 V HN 0.455 nan 8.190 nan 0.000 0.443 180 I N 5.154 125.814 120.570 0.150 0.000 2.410 180 I HA 0.434 4.606 4.170 0.003 0.000 0.286 180 I C -1.224 175.057 176.117 0.274 0.000 1.009 180 I CA -0.529 60.881 61.300 0.183 0.000 1.111 180 I CB 1.602 39.666 38.000 0.106 0.000 1.262 180 I HN 0.647 nan 8.210 nan 0.000 0.443 181 Y N 6.457 126.873 120.300 0.193 0.000 2.393 181 Y HA 0.450 5.002 4.550 0.003 0.000 0.341 181 Y C -0.433 175.674 175.900 0.345 0.000 0.988 181 Y CA -0.625 57.624 58.100 0.249 0.000 1.078 181 Y CB 1.717 40.336 38.460 0.266 0.000 1.203 181 Y HN 0.527 nan 8.280 nan 0.000 0.453 182 Q N 5.124 124.816 119.800 -0.179 0.000 2.309 182 Q HA 0.355 4.697 4.340 0.003 0.000 0.264 182 Q C -2.326 173.445 176.000 -0.382 0.000 1.008 182 Q CA -0.861 54.854 55.803 -0.148 0.000 0.853 182 Q CB 1.802 30.497 28.738 -0.073 0.000 1.314 182 Q HN 0.772 nan 8.270 nan 0.000 0.448 183 Y N 6.349 126.580 120.300 -0.115 0.000 2.307 183 Y HA 0.274 4.826 4.550 0.003 0.000 0.323 183 Y C -0.243 175.755 175.900 0.162 0.000 1.100 183 Y CA -0.563 57.529 58.100 -0.013 0.000 1.140 183 Y CB 0.824 39.399 38.460 0.193 0.000 1.159 183 Y HN 0.933 nan 8.280 nan 0.000 0.436 184 M N 1.654 121.075 119.600 -0.297 0.000 7.319 184 M HA -0.386 4.096 4.480 0.003 0.000 0.312 184 M C 0.369 176.770 176.300 0.168 0.000 0.480 184 M CA 2.281 57.554 55.300 -0.046 0.000 1.311 184 M CB -1.548 31.142 32.600 0.150 0.000 0.421 184 M HN 0.741 nan 8.290 nan 0.000 0.740 185 D N 0.989 121.532 120.400 0.239 0.000 2.339 185 D HA 0.200 4.842 4.640 0.003 0.000 0.217 185 D C -0.175 176.129 176.300 0.007 0.000 1.050 185 D CA 0.395 54.467 54.000 0.119 0.000 0.856 185 D CB 0.001 40.851 40.800 0.082 0.000 0.922 185 D HN 0.329 nan 8.370 nan 0.000 0.518 186 D N 0.366 120.841 120.400 0.125 0.000 2.228 186 D HA 0.376 5.018 4.640 0.003 0.000 0.247 186 D C -0.503 175.759 176.300 -0.064 0.000 0.995 186 D CA -0.555 53.439 54.000 -0.010 0.000 0.903 186 D CB 2.283 43.121 40.800 0.064 0.000 1.205 186 D HN -0.134 nan 8.370 nan 0.000 0.459 187 L N 2.072 123.155 121.223 -0.234 0.000 2.376 187 L HA 0.319 4.661 4.340 0.003 0.000 0.275 187 L C -1.565 175.175 176.870 -0.216 0.000 0.987 187 L CA -0.675 54.093 54.840 -0.120 0.000 0.828 187 L CB 1.079 43.081 42.059 -0.096 0.000 1.249 187 L HN 0.237 nan 8.230 nan 0.000 0.409 188 Y N 4.234 124.661 120.300 0.213 0.000 2.353 188 Y HA 0.517 5.069 4.550 0.003 0.000 0.340 188 Y C 0.026 176.045 175.900 0.199 0.000 0.972 188 Y CA -0.787 57.462 58.100 0.248 0.000 1.157 188 Y CB 1.369 40.032 38.460 0.337 0.000 1.157 188 Y HN 0.204 nan 8.280 nan 0.000 0.495 189 V N 4.002 124.073 119.914 0.262 0.000 2.328 189 V HA 0.673 4.795 4.120 0.003 0.000 0.278 189 V C 0.456 176.720 176.094 0.283 0.000 1.021 189 V CA -0.624 61.807 62.300 0.219 0.000 0.838 189 V CB 0.947 32.852 31.823 0.137 0.000 0.999 189 V HN 0.928 nan 8.190 nan 0.000 0.447 190 G N 3.195 112.131 108.800 0.226 0.000 2.432 190 G HA2 0.826 4.788 3.960 0.003 0.000 0.331 190 G HA3 0.826 4.788 3.960 0.003 0.000 0.331 190 G C -0.440 174.556 174.900 0.160 0.000 1.170 190 G CA 0.145 45.350 45.100 0.174 0.000 0.943 190 G HN 0.990 nan 8.290 nan 0.000 0.483 191 S N -0.664 115.100 115.700 0.106 0.000 2.714 191 S HA 0.510 4.982 4.470 0.003 0.000 0.280 191 S C -0.942 173.666 174.600 0.013 0.000 1.200 191 S CA -0.335 57.922 58.200 0.096 0.000 0.900 191 S CB 1.438 64.767 63.200 0.215 0.000 1.235 191 S HN 0.357 nan 8.310 nan 0.000 0.512 192 D N -0.154 120.260 120.400 0.024 0.000 2.516 192 D HA 0.386 5.028 4.640 0.003 0.000 0.241 192 D C -0.339 175.965 176.300 0.006 0.000 1.246 192 D CA -0.251 53.741 54.000 -0.013 0.000 0.808 192 D CB 0.107 40.895 40.800 -0.020 0.000 1.147 192 D HN 0.289 nan 8.370 nan 0.000 0.527 193 L N 1.249 122.503 121.223 0.051 0.000 2.473 193 L HA 0.116 4.458 4.340 0.003 0.000 0.280 193 L C 0.965 177.865 176.870 0.050 0.000 1.266 193 L CA 0.367 55.244 54.840 0.062 0.000 0.824 193 L CB 0.094 42.218 42.059 0.108 0.000 1.091 193 L HN -0.083 nan 8.230 nan 0.000 0.534 194 E N 0.012 120.238 120.200 0.043 0.000 2.415 194 E HA -0.012 4.340 4.350 0.003 0.000 0.262 194 E C 1.008 177.646 176.600 0.064 0.000 1.038 194 E CA 0.104 56.522 56.400 0.030 0.000 0.921 194 E CB 0.439 30.153 29.700 0.022 0.000 0.950 194 E HN 0.394 nan 8.360 nan 0.000 0.438 195 I N 3.392 123.986 120.570 0.042 0.000 2.143 195 I HA -0.258 3.914 4.170 0.003 0.000 0.245 195 I C 1.782 177.966 176.117 0.113 0.000 1.068 195 I CA 2.470 63.817 61.300 0.077 0.000 1.326 195 I CB -0.720 37.297 38.000 0.027 0.000 1.028 195 I HN 0.718 nan 8.210 nan 0.000 0.412 196 G N -0.815 108.028 108.800 0.072 0.000 2.446 196 G HA2 -0.281 3.681 3.960 0.003 0.000 0.217 196 G HA3 -0.281 3.681 3.960 0.003 0.000 0.217 196 G C 1.530 176.481 174.900 0.084 0.000 1.168 196 G CA 0.706 45.848 45.100 0.069 0.000 0.771 196 G HN 0.393 nan 8.290 nan 0.000 0.551 197 Q N -0.171 119.682 119.800 0.088 0.000 2.046 197 Q HA -0.069 4.273 4.340 0.003 0.000 0.200 197 Q C 2.161 178.230 176.000 0.116 0.000 0.975 197 Q CA 1.624 57.480 55.803 0.088 0.000 0.836 197 Q CB -0.844 27.939 28.738 0.075 0.000 0.896 197 Q HN 0.743 nan 8.270 nan 0.000 0.428 198 H N 1.181 120.288 119.070 0.062 0.000 2.252 198 H HA -0.115 4.443 4.556 0.003 0.000 0.292 198 H C 1.977 177.364 175.328 0.099 0.000 1.082 198 H CA 2.463 58.559 56.048 0.080 0.000 1.229 198 H CB 0.060 29.866 29.762 0.074 0.000 1.353 198 H HN 0.094 nan 8.280 nan 0.000 0.488 199 R N -0.975 119.565 120.500 0.067 0.000 2.170 199 R HA -0.115 4.227 4.340 0.003 0.000 0.242 199 R C 2.209 178.538 176.300 0.049 0.000 1.145 199 R CA 1.837 57.953 56.100 0.026 0.000 0.984 199 R CB -0.239 30.109 30.300 0.081 0.000 0.869 199 R HN 0.425 nan 8.270 nan 0.000 0.455 200 T N 0.486 115.074 114.554 0.056 0.000 2.978 200 T HA 0.010 4.362 4.350 0.003 0.000 0.262 200 T C 1.404 176.151 174.700 0.079 0.000 1.063 200 T CA 0.795 62.938 62.100 0.072 0.000 1.140 200 T CB 0.124 69.031 68.868 0.064 0.000 0.886 200 T HN 0.279 nan 8.240 nan 0.000 0.470 201 K N 0.737 121.175 120.400 0.063 0.000 2.296 201 K HA 0.172 4.494 4.320 0.003 0.000 0.200 201 K C 1.871 178.575 176.600 0.173 0.000 1.048 201 K CA 0.381 56.740 56.287 0.120 0.000 0.966 201 K CB 0.001 32.562 32.500 0.101 0.000 0.754 201 K HN 0.239 nan 8.250 nan 0.000 0.466 202 I N 1.605 122.200 120.570 0.042 0.000 2.133 202 I HA -0.213 3.959 4.170 0.003 0.000 0.238 202 I C 2.383 178.548 176.117 0.080 0.000 1.074 202 I CA 1.497 62.816 61.300 0.032 0.000 1.342 202 I CB -0.695 37.331 38.000 0.044 0.000 1.053 202 I HN 0.181 nan 8.210 nan 0.000 0.404 203 E N 1.199 121.474 120.200 0.125 0.000 2.171 203 E HA -0.287 4.065 4.350 0.003 0.000 0.197 203 E C 2.059 178.719 176.600 0.100 0.000 0.997 203 E CA 1.673 58.131 56.400 0.096 0.000 0.810 203 E CB -0.201 29.572 29.700 0.121 0.000 0.738 203 E HN 0.441 nan 8.360 nan 0.000 0.467 204 E N -0.226 120.076 120.200 0.170 0.000 2.058 204 E HA -0.204 4.148 4.350 0.003 0.000 0.194 204 E C 2.142 178.946 176.600 0.339 0.000 0.997 204 E CA 1.156 57.716 56.400 0.267 0.000 0.801 204 E CB -0.241 29.652 29.700 0.322 0.000 0.746 204 E HN 0.384 nan 8.360 nan 0.000 0.450 205 L N 0.437 121.756 121.223 0.160 0.000 2.017 205 L HA -0.202 4.140 4.340 0.003 0.000 0.208 205 L C 2.748 179.572 176.870 -0.077 0.000 1.073 205 L CA 1.371 56.007 54.840 -0.339 0.000 0.745 205 L CB -0.275 41.339 42.059 -0.743 0.000 0.894 205 L HN 0.175 nan 8.230 nan 0.000 0.432 206 R N -0.541 119.913 120.500 -0.077 0.000 2.136 206 R HA -0.284 4.058 4.340 0.003 0.000 0.242 206 R C 2.176 178.467 176.300 -0.016 0.000 1.131 206 R CA 2.327 58.368 56.100 -0.097 0.000 0.937 206 R CB -0.315 29.883 30.300 -0.170 0.000 0.863 206 R HN 0.361 nan 8.270 nan 0.000 0.435 207 Q N -0.931 118.891 119.800 0.037 0.000 2.226 207 Q HA -0.151 4.191 4.340 0.003 0.000 0.204 207 Q C 1.797 177.870 176.000 0.123 0.000 0.975 207 Q CA 1.263 57.102 55.803 0.060 0.000 0.866 207 Q CB -0.323 28.455 28.738 0.066 0.000 0.915 207 Q HN 0.475 nan 8.270 nan 0.000 0.440 208 H N -0.357 118.775 119.070 0.103 0.000 2.555 208 H HA 0.060 4.618 4.556 0.003 0.000 0.269 208 H C 1.164 176.645 175.328 0.255 0.000 0.988 208 H CA 0.655 56.827 56.048 0.208 0.000 1.178 208 H CB 0.269 30.220 29.762 0.314 0.000 1.373 208 H HN 0.255 nan 8.280 nan 0.000 0.588 209 L N -0.447 120.882 121.223 0.178 0.000 2.253 209 L HA -0.006 4.336 4.340 0.003 0.000 0.205 209 L C 2.632 179.561 176.870 0.099 0.000 1.078 209 L CA 0.134 55.047 54.840 0.122 0.000 0.805 209 L CB -0.129 41.936 42.059 0.010 0.000 0.963 209 L HN 0.145 nan 8.230 nan 0.000 0.459 210 L N -0.125 121.125 121.223 0.046 0.000 2.042 210 L HA -0.215 4.127 4.340 0.003 0.000 0.210 210 L C 2.772 179.655 176.870 0.022 0.000 1.076 210 L CA 1.353 56.204 54.840 0.018 0.000 0.749 210 L CB -0.363 41.692 42.059 -0.007 0.000 0.893 210 L HN 0.181 nan 8.230 nan 0.000 0.432 211 R N -1.202 119.295 120.500 -0.004 0.000 2.174 211 R HA -0.247 4.095 4.340 0.003 0.000 0.253 211 R C 2.016 178.215 176.300 -0.167 0.000 1.165 211 R CA 1.923 57.946 56.100 -0.128 0.000 0.984 211 R CB -0.197 29.954 30.300 -0.249 0.000 0.873 211 R HN 0.503 nan 8.270 nan 0.000 0.456 212 W N -0.863 120.374 121.300 -0.105 0.000 2.783 212 W HA 0.274 4.936 4.660 0.003 0.000 0.287 212 W C 0.684 177.190 176.519 -0.023 0.000 1.085 212 W CA 1.219 58.526 57.345 -0.064 0.000 1.646 212 W CB 0.136 29.558 29.460 -0.064 0.000 1.135 212 W HN 0.111 nan 8.180 nan 0.000 0.548 213 G N -0.055 108.881 108.800 0.228 0.000 2.442 213 G HA2 0.368 4.330 3.960 0.003 0.000 0.296 213 G HA3 0.368 4.330 3.960 0.003 0.000 0.296 213 G C -2.373 172.563 174.900 0.060 0.000 1.564 213 G CA -0.819 44.359 45.100 0.129 0.000 0.828 213 G HN -0.053 nan 8.290 nan 0.000 0.571 226 P HA 0.304 nan 4.420 nan 0.000 0.276 226 P C -0.723 176.418 177.300 -0.265 0.000 1.252 226 P CA -0.340 62.591 63.100 -0.282 0.000 0.802 226 P CB 0.883 32.466 31.700 -0.197 0.000 1.035 227 F N 0.612 120.476 119.950 -0.143 0.000 2.444 227 F HA 0.244 4.772 4.527 0.003 0.000 0.360 227 F C 1.076 176.753 175.800 -0.204 0.000 1.106 227 F CA -0.142 57.778 58.000 -0.133 0.000 1.170 227 F CB -0.061 38.892 39.000 -0.078 0.000 1.113 227 F HN 0.068 nan 8.300 nan 0.000 0.521 228 L N 3.194 124.368 121.223 -0.082 0.000 2.456 228 L HA 0.170 4.512 4.340 0.003 0.000 0.257 228 L C -0.268 176.454 176.870 -0.246 0.000 1.162 228 L CA -0.540 54.037 54.840 -0.438 0.000 0.808 228 L CB 0.557 42.149 42.059 -0.779 0.000 1.136 228 L HN 0.758 nan 8.230 nan 0.000 0.466 229 W N 4.324 125.610 121.300 -0.024 0.000 6.199 229 W HA -0.261 4.401 4.660 0.003 0.000 0.416 229 W C 0.828 177.338 176.519 -0.015 0.000 1.636 229 W CA -0.327 57.014 57.345 -0.007 0.000 1.040 229 W CB -1.397 28.090 29.460 0.046 0.000 2.854 229 W HN 0.663 nan 8.180 nan 0.000 1.467 230 M N -1.290 118.376 119.600 0.111 0.000 2.871 230 M HA -0.273 4.209 4.480 0.003 0.000 0.174 230 M C 1.463 177.650 176.300 -0.188 0.000 0.655 230 M CA 2.663 57.917 55.300 -0.076 0.000 0.654 230 M CB -2.051 30.457 32.600 -0.153 0.000 2.369 230 M HN 1.181 nan 8.290 nan 0.000 0.306 231 G N -1.563 107.199 108.800 -0.064 0.000 2.143 231 G HA2 -0.304 3.658 3.960 0.003 0.000 0.248 231 G HA3 -0.304 3.658 3.960 0.003 0.000 0.248 231 G C 0.045 174.802 174.900 -0.238 0.000 0.991 231 G CA 0.292 45.177 45.100 -0.357 0.000 0.689 231 G HN 0.636 nan 8.290 nan 0.000 0.522 232 Y N 0.676 120.922 120.300 -0.090 0.000 2.458 232 Y HA 0.471 5.023 4.550 0.003 0.000 0.322 232 Y C 0.868 176.771 175.900 0.005 0.000 1.259 232 Y CA -1.114 56.961 58.100 -0.041 0.000 1.302 232 Y CB 0.838 39.309 38.460 0.017 0.000 1.314 232 Y HN 0.218 nan 8.280 nan 0.000 0.509 233 E N 1.637 121.881 120.200 0.073 0.000 2.242 233 E HA 0.328 4.680 4.350 0.003 0.000 0.275 233 E C -1.500 174.894 176.600 -0.344 0.000 1.002 233 E CA -0.784 55.543 56.400 -0.122 0.000 0.841 233 E CB 2.070 31.630 29.700 -0.234 0.000 1.109 233 E HN 0.309 nan 8.360 nan 0.000 0.394 234 L N 1.875 122.953 121.223 -0.242 0.000 2.343 234 L HA 0.222 4.564 4.340 0.003 0.000 0.275 234 L C 0.162 176.780 176.870 -0.420 0.000 1.056 234 L CA -0.374 54.392 54.840 -0.123 0.000 0.804 234 L CB 0.687 42.876 42.059 0.215 0.000 1.203 234 L HN 0.437 nan 8.230 nan 0.000 0.440 235 H N 3.172 122.279 119.070 0.062 0.000 2.348 235 H HA 0.216 4.774 4.556 0.003 0.000 0.232 235 H C -1.856 173.171 175.328 -0.503 0.000 1.419 235 H CA -1.595 54.362 56.048 -0.152 0.000 1.416 235 H CB 0.677 30.402 29.762 -0.063 0.000 1.510 235 H HN 0.428 nan 8.280 nan 0.000 0.507 236 P HA -0.209 nan 4.420 nan 0.000 0.217 236 P C 1.319 177.999 177.300 -1.034 0.000 1.148 236 P CA 1.095 62.891 63.100 -2.174 0.000 0.828 236 P CB 0.756 31.511 31.700 -1.575 0.000 0.783 237 D N 0.732 120.820 120.400 -0.520 0.000 2.133 237 D HA -0.179 4.463 4.640 0.003 0.000 0.192 237 D C 1.744 177.949 176.300 -0.158 0.000 1.001 237 D CA 1.394 55.235 54.000 -0.264 0.000 0.844 237 D CB -0.349 40.349 40.800 -0.170 0.000 0.944 237 D HN 0.203 nan 8.370 nan 0.000 0.447 238 K N -0.701 119.636 120.400 -0.106 0.000 2.486 238 K HA -0.042 4.280 4.320 0.003 0.000 0.194 238 K C 0.169 176.899 176.600 0.216 0.000 1.033 238 K CA -0.211 56.106 56.287 0.051 0.000 1.004 238 K CB 0.100 32.654 32.500 0.089 0.000 0.798 238 K HN 0.185 nan 8.250 nan 0.000 0.495 239 W N 1.687 123.001 121.300 0.023 0.000 2.223 239 W HA 0.103 4.765 4.660 0.004 0.000 0.334 239 W C 0.604 177.136 176.519 0.022 0.000 1.334 239 W CA -0.204 57.157 57.345 0.028 0.000 1.246 239 W CB 0.140 29.606 29.460 0.011 0.000 1.184 239 W HN -0.241 nan 8.180 nan 0.000 0.563 240 T N 1.525 116.229 114.554 0.250 0.000 2.923 240 T HA 0.389 4.741 4.350 0.003 0.000 0.311 240 T C -0.991 173.774 174.700 0.109 0.000 1.183 240 T CA -0.668 61.522 62.100 0.151 0.000 1.020 240 T CB 1.370 70.304 68.868 0.111 0.000 1.165 240 T HN 0.022 nan 8.240 nan 0.000 0.482 241 V N 4.049 124.021 119.914 0.097 0.000 2.572 241 V HA 0.244 4.366 4.120 0.003 0.000 0.291 241 V C 0.091 176.222 176.094 0.060 0.000 1.039 241 V CA -0.209 62.137 62.300 0.077 0.000 1.055 241 V CB 1.181 33.063 31.823 0.100 0.000 0.969 241 V HN 0.745 nan 8.190 nan 0.000 0.482 242 Q N 6.995 126.814 119.800 0.031 0.000 2.472 242 Q HA 0.296 4.638 4.340 0.003 0.000 0.227 242 Q C -1.979 174.080 176.000 0.098 0.000 1.156 242 Q CA -1.581 54.249 55.803 0.045 0.000 0.924 242 Q CB 0.404 29.143 28.738 0.001 0.000 1.354 242 Q HN 0.562 nan 8.270 nan 0.000 0.525 243 P HA 0.000 nan 4.420 nan 0.000 0.271 243 P C -0.154 177.232 177.300 0.145 0.000 1.244 243 P CA -0.151 63.021 63.100 0.120 0.000 0.793 243 P CB 1.099 32.842 31.700 0.072 0.000 0.984 244 I N -0.066 120.594 120.570 0.150 0.000 2.720 244 I HA 0.161 4.333 4.170 0.003 0.000 0.287 244 I C 0.654 176.828 176.117 0.096 0.000 1.090 244 I CA -0.395 61.006 61.300 0.168 0.000 1.384 244 I CB 1.015 39.123 38.000 0.180 0.000 1.420 244 I HN 0.164 nan 8.210 nan 0.000 0.575 245 V N 4.291 124.271 119.914 0.109 0.000 2.876 245 V HA 0.608 4.730 4.120 0.003 0.000 0.312 245 V C -0.765 175.384 176.094 0.091 0.000 1.085 245 V CA -0.907 61.440 62.300 0.079 0.000 0.945 245 V CB 1.992 33.861 31.823 0.076 0.000 1.017 245 V HN 0.506 nan 8.190 nan 0.000 0.428 246 L N 2.694 123.968 121.223 0.086 0.000 2.329 246 L HA 0.613 4.955 4.340 0.003 0.000 0.279 246 L C -2.387 174.569 176.870 0.144 0.000 1.014 246 L CA -1.737 53.178 54.840 0.124 0.000 0.814 246 L CB 2.104 44.232 42.059 0.116 0.000 1.257 246 L HN 0.484 nan 8.230 nan 0.000 0.424 247 P HA 0.047 nan 4.420 nan 0.000 0.261 247 P C -0.829 176.551 177.300 0.134 0.000 1.203 247 P CA 0.044 63.193 63.100 0.080 0.000 0.767 247 P CB 0.395 32.090 31.700 -0.008 0.000 0.785 248 E N 3.673 123.915 120.200 0.070 0.000 2.109 248 E HA 0.261 4.613 4.350 0.003 0.000 0.278 248 E C -0.443 176.132 176.600 -0.042 0.000 0.954 248 E CA -0.740 55.740 56.400 0.132 0.000 0.779 248 E CB 0.434 30.199 29.700 0.109 0.000 1.093 248 E HN 0.315 nan 8.360 nan 0.000 0.401 249 K N 2.887 123.197 120.400 -0.150 0.000 2.444 249 K HA 0.388 4.710 4.320 0.003 0.000 0.252 249 K C -0.063 176.431 176.600 -0.176 0.000 0.993 249 K CA -0.993 55.086 56.287 -0.347 0.000 0.847 249 K CB 1.403 33.435 32.500 -0.779 0.000 1.340 249 K HN 0.152 nan 8.250 nan 0.000 0.446 250 D N 0.955 121.264 120.400 -0.151 0.000 2.096 250 D HA -0.036 4.606 4.640 0.003 0.000 0.200 250 D C -0.035 176.270 176.300 0.009 0.000 0.980 250 D CA 1.315 55.294 54.000 -0.036 0.000 0.860 250 D CB 0.102 40.875 40.800 -0.045 0.000 1.005 250 D HN 0.476 nan 8.370 nan 0.000 0.449 251 S N -0.854 114.807 115.700 -0.064 0.000 2.565 251 S HA 0.341 4.813 4.470 0.003 0.000 0.290 251 S C -0.944 173.605 174.600 -0.085 0.000 1.150 251 S CA -0.594 57.620 58.200 0.024 0.000 1.058 251 S CB 1.195 64.403 63.200 0.013 0.000 1.032 251 S HN 0.167 nan 8.310 nan 0.000 0.510 252 W N 2.033 123.333 121.300 -0.000 0.000 2.362 252 W HA 0.389 5.051 4.660 0.004 0.000 0.316 252 W C 0.705 177.225 176.519 0.001 0.000 1.024 252 W CA -0.633 56.712 57.345 0.001 0.000 1.270 252 W CB 0.859 30.319 29.460 0.001 0.000 1.273 252 W HN 0.679 nan 8.180 nan 0.000 0.424 253 T N -1.501 113.145 114.554 0.154 0.000 2.847 253 T HA 0.225 4.577 4.350 0.003 0.000 0.279 253 T C 1.054 175.832 174.700 0.130 0.000 0.984 253 T CA -0.680 61.485 62.100 0.108 0.000 0.988 253 T CB 1.213 70.106 68.868 0.043 0.000 1.040 253 T HN 0.181 nan 8.240 nan 0.000 0.528 254 V N 1.684 121.650 119.914 0.087 0.000 2.317 254 V HA -0.248 3.874 4.120 0.003 0.000 0.251 254 V C 2.810 178.953 176.094 0.083 0.000 1.065 254 V CA 2.429 64.775 62.300 0.077 0.000 1.049 254 V CB -1.386 30.467 31.823 0.049 0.000 0.651 254 V HN 1.019 nan 8.190 nan 0.000 0.450 255 N N -0.071 118.669 118.700 0.068 0.000 2.058 255 N HA -0.225 4.517 4.740 0.003 0.000 0.191 255 N C 1.610 177.175 175.510 0.091 0.000 1.037 255 N CA 1.706 54.792 53.050 0.060 0.000 0.848 255 N CB -0.102 38.404 38.487 0.030 0.000 1.021 255 N HN 0.460 nan 8.380 nan 0.000 0.422 256 D N 1.194 121.657 120.400 0.105 0.000 2.126 256 D HA -0.193 4.449 4.640 0.003 0.000 0.190 256 D C 2.064 178.550 176.300 0.310 0.000 1.001 256 D CA 1.115 55.210 54.000 0.158 0.000 0.841 256 D CB -0.517 40.355 40.800 0.120 0.000 0.949 256 D HN 0.426 nan 8.370 nan 0.000 0.446 257 I N 0.763 121.529 120.570 0.326 0.000 2.163 257 I HA -0.318 3.854 4.170 0.003 0.000 0.243 257 I C 2.555 178.759 176.117 0.146 0.000 1.085 257 I CA 1.237 62.675 61.300 0.230 0.000 1.347 257 I CB -0.420 37.658 38.000 0.130 0.000 1.044 257 I HN 0.062 nan 8.210 nan 0.000 0.408 258 Q N 0.871 120.741 119.800 0.118 0.000 2.077 258 Q HA -0.249 4.093 4.340 0.003 0.000 0.206 258 Q C 2.284 178.352 176.000 0.113 0.000 0.989 258 Q CA 1.670 57.529 55.803 0.093 0.000 0.853 258 Q CB -0.194 28.588 28.738 0.074 0.000 0.907 258 Q HN 0.497 nan 8.270 nan 0.000 0.418 259 K N 0.416 120.890 120.400 0.123 0.000 2.002 259 K HA -0.181 4.141 4.320 0.003 0.000 0.209 259 K C 2.168 178.873 176.600 0.174 0.000 1.048 259 K CA 1.116 57.486 56.287 0.139 0.000 0.930 259 K CB -0.403 32.162 32.500 0.109 0.000 0.714 259 K HN 0.077 nan 8.250 nan 0.000 0.438 260 L N 1.476 122.816 121.223 0.195 0.000 1.997 260 L HA -0.241 4.101 4.340 0.003 0.000 0.216 260 L C 2.127 179.068 176.870 0.117 0.000 1.074 260 L CA 1.694 56.651 54.840 0.196 0.000 0.763 260 L CB -0.603 41.608 42.059 0.252 0.000 0.890 260 L HN -0.056 nan 8.230 nan 0.000 0.434 261 V N 0.156 120.123 119.914 0.089 0.000 2.343 261 V HA -0.217 3.905 4.120 0.003 0.000 0.247 261 V C 2.586 178.723 176.094 0.071 0.000 1.051 261 V CA 1.729 64.060 62.300 0.051 0.000 1.036 261 V CB -1.519 30.326 31.823 0.037 0.000 0.654 261 V HN 0.700 nan 8.190 nan 0.000 0.451 262 G N -0.341 108.533 108.800 0.123 0.000 2.545 262 G HA2 -0.370 3.592 3.960 0.003 0.000 0.217 262 G HA3 -0.370 3.592 3.960 0.003 0.000 0.217 262 G C 1.606 176.588 174.900 0.136 0.000 1.218 262 G CA 1.303 46.511 45.100 0.180 0.000 0.787 262 G HN 0.475 nan 8.290 nan 0.000 0.571 263 K N -0.076 120.433 120.400 0.181 0.000 2.020 263 K HA -0.076 4.246 4.320 0.003 0.000 0.212 263 K C 2.634 179.220 176.600 -0.023 0.000 1.050 263 K CA 1.363 57.635 56.287 -0.025 0.000 0.929 263 K CB -0.363 32.247 32.500 0.182 0.000 0.714 263 K HN 0.345 nan 8.250 nan 0.000 0.443 264 L N 0.719 121.953 121.223 0.019 0.000 1.971 264 L HA -0.285 4.057 4.340 0.003 0.000 0.215 264 L C 2.428 179.257 176.870 -0.069 0.000 1.072 264 L CA 1.936 56.763 54.840 -0.022 0.000 0.758 264 L CB -0.754 41.291 42.059 -0.024 0.000 0.889 264 L HN 0.406 nan 8.230 nan 0.000 0.433 265 N N -0.700 117.969 118.700 -0.051 0.000 2.091 265 N HA -0.303 4.439 4.740 0.003 0.000 0.193 265 N C 1.611 177.043 175.510 -0.130 0.000 1.021 265 N CA 1.993 55.001 53.050 -0.071 0.000 0.862 265 N CB -0.327 38.147 38.487 -0.021 0.000 1.018 265 N HN 0.413 nan 8.380 nan 0.000 0.429 266 W N 1.111 122.155 121.300 -0.426 0.000 2.353 266 W HA -0.047 4.615 4.660 0.004 0.000 0.319 266 W C 2.281 178.548 176.519 -0.420 0.000 1.207 266 W CA 2.275 59.249 57.345 -0.619 0.000 1.291 266 W CB -1.009 27.596 29.460 -1.425 0.000 1.159 266 W HN 0.120 nan 8.180 nan 0.000 0.478 267 A N 0.518 122.997 122.820 -0.568 0.000 2.076 267 A HA -0.236 4.086 4.320 0.003 0.000 0.220 267 A C 2.140 179.477 177.584 -0.412 0.000 1.160 267 A CA 2.646 54.273 52.037 -0.684 0.000 0.653 267 A CB -1.561 17.284 19.000 -0.259 0.000 0.801 267 A HN 0.515 nan 8.150 nan 0.000 0.455 268 S N 0.801 116.312 115.700 -0.314 0.000 2.400 268 S HA -0.316 4.156 4.470 0.003 0.000 0.232 268 S C 1.999 176.415 174.600 -0.306 0.000 1.025 268 S CA 1.444 59.507 58.200 -0.229 0.000 0.993 268 S CB -0.784 62.310 63.200 -0.176 0.000 0.808 268 S HN 0.829 nan 8.310 nan 0.000 0.478 269 Q N 0.599 120.120 119.800 -0.465 0.000 2.234 269 Q HA -0.043 4.299 4.340 0.003 0.000 0.206 269 Q C 2.113 177.781 176.000 -0.553 0.000 0.980 269 Q CA 1.446 56.919 55.803 -0.550 0.000 0.869 269 Q CB -0.573 27.676 28.738 -0.815 0.000 0.912 269 Q HN 0.631 nan 8.270 nan 0.000 0.436 270 I N -0.495 119.739 120.570 -0.560 0.000 2.405 270 I HA -0.091 4.081 4.170 0.003 0.000 0.236 270 I C 0.346 176.165 176.117 -0.496 0.000 1.071 270 I CA 0.325 61.301 61.300 -0.540 0.000 1.398 270 I CB 0.109 37.733 38.000 -0.627 0.000 1.162 270 I HN 0.051 nan 8.210 nan 0.000 0.432 271 Y N 2.785 122.926 120.300 -0.264 0.000 2.650 271 Y HA 0.213 4.765 4.550 0.003 0.000 0.343 271 Y C -1.574 174.207 175.900 -0.199 0.000 1.078 271 Y CA -2.391 55.583 58.100 -0.210 0.000 1.356 271 Y CB -0.255 38.089 38.460 -0.194 0.000 1.204 271 Y HN 0.137 nan 8.280 nan 0.000 0.508 272 P HA -0.084 nan 4.420 nan 0.000 0.239 272 P C 1.252 178.517 177.300 -0.058 0.000 1.184 272 P CA 0.909 63.955 63.100 -0.089 0.000 0.760 272 P CB 0.296 31.935 31.700 -0.102 0.000 0.884 273 G N -0.032 108.750 108.800 -0.030 0.000 2.848 273 G HA2 0.025 3.987 3.960 0.003 0.000 0.208 273 G HA3 0.025 3.987 3.960 0.003 0.000 0.208 273 G C 0.688 175.557 174.900 -0.051 0.000 1.152 273 G CA -0.222 44.856 45.100 -0.037 0.000 0.789 273 G HN 0.262 nan 8.290 nan 0.000 0.531 274 I N 1.307 121.843 120.570 -0.058 0.000 2.396 274 I HA 0.188 4.360 4.170 0.003 0.000 0.289 274 I C 0.003 176.079 176.117 -0.070 0.000 1.056 274 I CA -0.017 61.239 61.300 -0.073 0.000 1.365 274 I CB 1.082 39.032 38.000 -0.084 0.000 1.407 274 I HN -0.074 nan 8.210 nan 0.000 0.509 275 K N 5.329 125.689 120.400 -0.067 0.000 2.164 275 K HA 0.486 4.808 4.320 0.003 0.000 0.258 275 K C 0.056 176.619 176.600 -0.063 0.000 0.951 275 K CA -0.634 55.617 56.287 -0.061 0.000 0.844 275 K CB 2.758 35.224 32.500 -0.055 0.000 1.099 275 K HN 0.356 nan 8.250 nan 0.000 0.435 276 V N 1.273 121.154 119.914 -0.056 0.000 3.562 276 V HA -0.010 4.112 4.120 0.003 0.000 0.270 276 V C 1.971 178.036 176.094 -0.049 0.000 1.418 276 V CA 0.021 62.289 62.300 -0.053 0.000 1.033 276 V CB -0.106 31.692 31.823 -0.042 0.000 0.820 276 V HN 0.827 nan 8.190 nan 0.000 0.441 277 R N 1.155 121.629 120.500 -0.044 0.000 2.271 277 R HA -0.356 3.986 4.340 0.003 0.000 0.235 277 R C 2.232 178.507 176.300 -0.042 0.000 1.112 277 R CA 2.907 58.984 56.100 -0.039 0.000 0.886 277 R CB -0.411 29.867 30.300 -0.038 0.000 0.934 277 R HN 0.414 nan 8.270 nan 0.000 0.420 278 Q N 0.219 119.989 119.800 -0.051 0.000 2.152 278 Q HA -0.171 4.171 4.340 0.003 0.000 0.206 278 Q C 2.331 178.291 176.000 -0.067 0.000 0.985 278 Q CA 1.776 57.544 55.803 -0.058 0.000 0.863 278 Q CB -0.305 28.392 28.738 -0.067 0.000 0.904 278 Q HN 0.534 nan 8.270 nan 0.000 0.422 279 L N -0.869 120.308 121.223 -0.077 0.000 2.072 279 L HA -0.154 4.188 4.340 0.003 0.000 0.205 279 L C 2.564 179.403 176.870 -0.051 0.000 1.079 279 L CA 0.693 55.481 54.840 -0.086 0.000 0.752 279 L CB -0.350 41.650 42.059 -0.100 0.000 0.906 279 L HN 0.205 nan 8.230 nan 0.000 0.436 280 C N -0.120 119.158 119.300 -0.037 0.000 2.432 280 C HA -0.114 4.348 4.460 0.003 0.000 0.282 280 C C 2.680 177.660 174.990 -0.017 0.000 1.388 280 C CA 0.653 59.660 59.018 -0.020 0.000 1.777 280 C CB -0.783 26.947 27.740 -0.016 0.000 1.882 280 C HN 0.387 nan 8.230 nan 0.000 0.520 281 K N 0.404 120.789 120.400 -0.025 0.000 2.217 281 K HA 0.029 4.351 4.320 0.003 0.000 0.202 281 K C 1.581 178.170 176.600 -0.018 0.000 1.051 281 K CA 0.914 57.189 56.287 -0.021 0.000 0.952 281 K CB -0.121 32.364 32.500 -0.026 0.000 0.736 281 K HN 0.514 nan 8.250 nan 0.000 0.453 282 L N 0.430 121.639 121.223 -0.024 0.000 2.376 282 L HA -0.095 4.247 4.340 0.003 0.000 0.219 282 L C 1.064 177.933 176.870 -0.002 0.000 1.133 282 L CA 0.315 55.144 54.840 -0.017 0.000 0.816 282 L CB -0.053 41.988 42.059 -0.030 0.000 0.933 282 L HN 0.060 nan 8.230 nan 0.000 0.449 283 L N -0.025 121.198 121.223 -0.001 0.000 2.848 283 L HA 0.198 4.540 4.340 0.003 0.000 0.240 283 L C 0.632 177.506 176.870 0.008 0.000 1.232 283 L CA 0.445 55.291 54.840 0.010 0.000 1.031 283 L CB -0.413 41.655 42.059 0.014 0.000 1.338 283 L HN 0.028 nan 8.230 nan 0.000 0.509 284 R N -0.141 120.362 120.500 0.004 0.000 2.349 284 R HA 0.636 4.978 4.340 0.003 0.000 0.299 284 R C 0.224 176.527 176.300 0.006 0.000 1.027 284 R CA -0.016 56.086 56.100 0.003 0.000 0.958 284 R CB 1.125 31.425 30.300 -0.000 0.000 1.047 284 R HN 0.237 nan 8.270 nan 0.000 0.468 285 G N 1.302 110.106 108.800 0.007 0.000 3.190 285 G HA2 -0.230 3.732 3.960 0.003 0.000 0.686 285 G HA3 -0.230 3.732 3.960 0.003 0.000 0.686 285 G C -0.036 174.869 174.900 0.010 0.000 1.033 285 G CA -0.496 44.608 45.100 0.007 0.000 0.797 285 G HN 0.650 nan 8.290 nan 0.000 0.567 286 T N 0.763 115.323 114.554 0.010 0.000 3.738 286 T HA 0.369 4.721 4.350 0.003 0.000 0.231 286 T C 0.923 175.630 174.700 0.012 0.000 0.967 286 T CA 0.442 62.549 62.100 0.011 0.000 1.227 286 T CB 0.104 68.978 68.868 0.010 0.000 1.136 286 T HN 0.700 nan 8.240 nan 0.000 0.807 287 K N 1.389 121.797 120.400 0.014 0.000 2.318 287 K HA 0.634 4.956 4.320 0.003 0.000 0.243 287 K C 0.390 177.000 176.600 0.016 0.000 1.047 287 K CA -0.859 55.438 56.287 0.015 0.000 0.937 287 K CB 0.593 33.104 32.500 0.019 0.000 1.225 287 K HN 0.576 nan 8.250 nan 0.000 0.506 288 A N 0.943 123.773 122.820 0.016 0.000 2.290 288 A HA 0.194 4.516 4.320 0.003 0.000 0.310 288 A C 0.906 178.501 177.584 0.018 0.000 1.202 288 A CA -0.485 51.561 52.037 0.014 0.000 0.837 288 A CB 0.457 19.464 19.000 0.012 0.000 1.139 288 A HN 0.607 nan 8.150 nan 0.000 0.509 289 L N 2.413 123.646 121.223 0.017 0.000 2.064 289 L HA -0.243 4.099 4.340 0.003 0.000 0.216 289 L C 2.781 179.663 176.870 0.020 0.000 1.077 289 L CA 2.986 57.837 54.840 0.019 0.000 0.766 289 L CB -0.738 41.329 42.059 0.013 0.000 0.890 289 L HN 0.912 nan 8.230 nan 0.000 0.435 290 T N -4.175 110.387 114.554 0.014 0.000 3.081 290 T HA -0.026 4.326 4.350 0.003 0.000 0.255 290 T C 0.877 175.587 174.700 0.017 0.000 1.113 290 T CA -0.272 61.835 62.100 0.011 0.000 1.082 290 T CB -0.370 68.501 68.868 0.003 0.000 0.939 290 T HN 0.354 nan 8.240 nan 0.000 0.506 291 E N 2.235 122.447 120.200 0.021 0.000 2.493 291 E HA 0.132 4.484 4.350 0.003 0.000 0.255 291 E C -0.641 175.981 176.600 0.037 0.000 0.999 291 E CA -0.327 56.088 56.400 0.024 0.000 0.934 291 E CB 0.477 30.191 29.700 0.023 0.000 0.940 291 E HN 0.157 nan 8.360 nan 0.000 0.473 292 V N 6.656 126.593 119.914 0.037 0.000 2.521 292 V HA 0.018 4.140 4.120 0.003 0.000 0.286 292 V C 0.520 176.653 176.094 0.066 0.000 1.034 292 V CA 0.015 62.349 62.300 0.056 0.000 1.045 292 V CB 0.471 32.322 31.823 0.047 0.000 0.974 292 V HN 0.562 nan 8.190 nan 0.000 0.480 293 I N 7.219 127.845 120.570 0.095 0.000 2.339 293 I HA 0.429 4.601 4.170 0.003 0.000 0.290 293 I C -2.346 173.823 176.117 0.086 0.000 0.994 293 I CA -2.561 58.786 61.300 0.078 0.000 1.191 293 I CB 1.534 39.576 38.000 0.071 0.000 1.343 293 I HN 0.426 nan 8.210 nan 0.000 0.458 294 P HA 0.327 nan 4.420 nan 0.000 0.284 294 P C -0.869 176.433 177.300 0.003 0.000 1.253 294 P CA -0.557 62.569 63.100 0.044 0.000 0.800 294 P CB 0.762 32.480 31.700 0.030 0.000 0.961 295 L N 2.245 123.452 121.223 -0.027 0.000 2.290 295 L HA 0.330 4.672 4.340 0.003 0.000 0.284 295 L C 1.185 178.016 176.870 -0.065 0.000 1.078 295 L CA -0.037 54.750 54.840 -0.089 0.000 0.815 295 L CB -0.258 41.689 42.059 -0.186 0.000 1.162 295 L HN 0.376 nan 8.230 nan 0.000 0.435 296 T N -1.524 112.993 114.554 -0.062 0.000 2.926 296 T HA 0.088 4.440 4.350 0.003 0.000 0.307 296 T C 1.024 175.690 174.700 -0.057 0.000 1.059 296 T CA -0.380 61.692 62.100 -0.047 0.000 1.122 296 T CB 0.650 69.492 68.868 -0.042 0.000 0.972 296 T HN 0.743 nan 8.240 nan 0.000 0.545 297 E N 1.156 121.330 120.200 -0.043 0.000 2.097 297 E HA -0.228 4.124 4.350 0.003 0.000 0.196 297 E C 1.906 178.475 176.600 -0.052 0.000 1.000 297 E CA 1.802 58.176 56.400 -0.044 0.000 0.804 297 E CB -0.016 29.666 29.700 -0.031 0.000 0.740 297 E HN 0.823 nan 8.360 nan 0.000 0.454 298 E N 0.431 120.602 120.200 -0.048 0.000 2.048 298 E HA -0.248 4.104 4.350 0.003 0.000 0.202 298 E C 1.873 178.434 176.600 -0.066 0.000 1.021 298 E CA 1.569 57.939 56.400 -0.050 0.000 0.825 298 E CB -0.467 29.207 29.700 -0.044 0.000 0.756 298 E HN 0.337 nan 8.360 nan 0.000 0.454 299 A N 1.062 123.834 122.820 -0.080 0.000 1.902 299 A HA -0.224 4.098 4.320 0.003 0.000 0.217 299 A C 2.122 179.625 177.584 -0.134 0.000 1.181 299 A CA 1.502 53.473 52.037 -0.109 0.000 0.623 299 A CB -0.460 18.465 19.000 -0.125 0.000 0.818 299 A HN 0.095 nan 8.150 nan 0.000 0.443 300 E N 0.116 120.240 120.200 -0.126 0.000 2.097 300 E HA -0.195 4.157 4.350 0.003 0.000 0.196 300 E C 1.968 178.508 176.600 -0.100 0.000 1.000 300 E CA 1.410 57.734 56.400 -0.127 0.000 0.804 300 E CB -0.345 29.302 29.700 -0.089 0.000 0.740 300 E HN 0.713 nan 8.360 nan 0.000 0.454 301 L N 0.113 121.289 121.223 -0.077 0.000 2.179 301 L HA -0.046 4.296 4.340 0.003 0.000 0.208 301 L C 2.556 179.385 176.870 -0.069 0.000 1.096 301 L CA 0.808 55.611 54.840 -0.062 0.000 0.779 301 L CB -0.371 41.659 42.059 -0.048 0.000 0.922 301 L HN 0.101 nan 8.230 nan 0.000 0.443 302 E N 1.063 121.215 120.200 -0.080 0.000 2.106 302 E HA -0.219 4.133 4.350 0.003 0.000 0.192 302 E C 2.324 178.868 176.600 -0.094 0.000 0.984 302 E CA 0.783 57.134 56.400 -0.081 0.000 0.806 302 E CB 0.106 29.757 29.700 -0.083 0.000 0.750 302 E HN 0.473 nan 8.360 nan 0.000 0.458 303 L N 0.577 121.729 121.223 -0.118 0.000 1.976 303 L HA -0.176 4.166 4.340 0.003 0.000 0.209 303 L C 2.590 179.405 176.870 -0.092 0.000 1.071 303 L CA 1.673 56.435 54.840 -0.130 0.000 0.746 303 L CB -0.659 41.283 42.059 -0.195 0.000 0.890 303 L HN 0.273 nan 8.230 nan 0.000 0.432 304 A N -0.216 122.556 122.820 -0.080 0.000 1.915 304 A HA -0.330 3.992 4.320 0.003 0.000 0.220 304 A C 2.051 179.600 177.584 -0.058 0.000 1.198 304 A CA 2.372 54.376 52.037 -0.056 0.000 0.647 304 A CB -0.829 18.143 19.000 -0.047 0.000 0.825 304 A HN 0.651 nan 8.150 nan 0.000 0.456 305 E N -0.718 119.445 120.200 -0.063 0.000 2.051 305 E HA -0.191 4.161 4.350 0.003 0.000 0.192 305 E C 1.941 178.492 176.600 -0.083 0.000 0.991 305 E CA 1.089 57.450 56.400 -0.064 0.000 0.799 305 E CB -0.246 29.419 29.700 -0.059 0.000 0.748 305 E HN 0.585 nan 8.360 nan 0.000 0.449 306 N N 0.871 119.518 118.700 -0.088 0.000 2.104 306 N HA -0.164 4.578 4.740 0.003 0.000 0.190 306 N C 1.744 177.181 175.510 -0.122 0.000 1.024 306 N CA 1.038 54.024 53.050 -0.107 0.000 0.853 306 N CB -0.277 38.153 38.487 -0.094 0.000 1.008 306 N HN 0.133 nan 8.380 nan 0.000 0.424 307 R N 0.768 121.214 120.500 -0.089 0.000 2.073 307 R HA -0.040 4.302 4.340 0.003 0.000 0.234 307 R C 1.871 178.114 176.300 -0.095 0.000 1.134 307 R CA 0.953 57.007 56.100 -0.076 0.000 0.952 307 R CB -0.094 30.184 30.300 -0.038 0.000 0.850 307 R HN 0.285 nan 8.270 nan 0.000 0.433 308 E N 0.669 120.818 120.200 -0.085 0.000 2.110 308 E HA -0.162 4.190 4.350 0.003 0.000 0.193 308 E C 2.047 178.572 176.600 -0.125 0.000 0.988 308 E CA 1.035 57.388 56.400 -0.080 0.000 0.804 308 E CB -0.098 29.569 29.700 -0.055 0.000 0.745 308 E HN 0.388 nan 8.360 nan 0.000 0.458 309 I N 0.851 121.321 120.570 -0.167 0.000 2.335 309 I HA -0.267 3.905 4.170 0.003 0.000 0.251 309 I C 2.248 178.081 176.117 -0.474 0.000 1.129 309 I CA 0.916 62.066 61.300 -0.251 0.000 1.402 309 I CB -0.214 37.643 38.000 -0.238 0.000 1.069 309 I HN 0.036 nan 8.210 nan 0.000 0.424 310 L N 0.176 121.126 121.223 -0.456 0.000 2.492 310 L HA -0.052 4.290 4.340 0.003 0.000 0.223 310 L C 2.250 178.955 176.870 -0.274 0.000 1.132 310 L CA 0.513 55.024 54.840 -0.548 0.000 0.850 310 L CB -0.490 41.365 42.059 -0.339 0.000 0.966 310 L HN 0.140 nan 8.230 nan 0.000 0.454 311 K N 0.699 120.999 120.400 -0.166 0.000 2.286 311 K HA -0.120 4.202 4.320 0.003 0.000 0.203 311 K C 0.034 176.622 176.600 -0.021 0.000 1.045 311 K CA 1.097 57.345 56.287 -0.066 0.000 0.935 311 K CB 0.035 32.511 32.500 -0.040 0.000 0.737 311 K HN 0.487 nan 8.250 nan 0.000 0.460 312 E N -0.892 119.292 120.200 -0.026 0.000 2.429 312 E HA 0.282 4.634 4.350 0.003 0.000 0.276 312 E C -2.760 173.937 176.600 0.162 0.000 0.953 312 E CA -2.352 54.091 56.400 0.071 0.000 0.787 312 E CB 1.871 31.635 29.700 0.107 0.000 1.307 312 E HN -0.207 nan 8.360 nan 0.000 0.458 313 P HA -0.048 nan 4.420 nan 0.000 0.268 313 P C -0.657 176.761 177.300 0.198 0.000 1.208 313 P CA -0.235 63.000 63.100 0.226 0.000 0.777 313 P CB 0.461 32.250 31.700 0.148 0.000 0.875 314 V N 3.615 123.520 119.914 -0.015 0.000 2.655 314 V HA -0.006 4.116 4.120 0.003 0.000 0.300 314 V C 0.396 176.461 176.094 -0.048 0.000 1.044 314 V CA 0.243 62.414 62.300 -0.214 0.000 1.095 314 V CB -0.440 31.061 31.823 -0.536 0.000 0.952 314 V HN 0.489 nan 8.190 nan 0.000 0.485 315 H N 4.254 123.293 119.070 -0.053 0.000 2.660 315 H HA 0.405 4.963 4.556 0.003 0.000 0.374 315 H C 1.345 176.584 175.328 -0.148 0.000 1.291 315 H CA -0.047 55.960 56.048 -0.068 0.000 1.437 315 H CB 0.478 30.240 29.762 -0.001 0.000 1.509 315 H HN 1.074 nan 8.280 nan 0.000 0.614 316 G N 0.165 108.917 108.800 -0.079 0.000 2.168 316 G HA2 -0.272 3.690 3.960 0.003 0.000 0.257 316 G HA3 -0.272 3.690 3.960 0.003 0.000 0.257 316 G C -0.179 174.460 174.900 -0.434 0.000 0.997 316 G CA 0.336 45.329 45.100 -0.178 0.000 0.708 316 G HN 0.432 nan 8.290 nan 0.000 0.520 317 V N 1.267 120.809 119.914 -0.620 0.000 2.294 317 V HA 0.567 4.689 4.120 0.003 0.000 0.272 317 V C -0.235 175.549 176.094 -0.518 0.000 1.027 317 V CA -0.845 61.225 62.300 -0.384 0.000 0.823 317 V CB 0.260 31.985 31.823 -0.162 0.000 1.030 317 V HN 0.276 nan 8.190 nan 0.000 0.457 318 Y N 2.982 123.334 120.300 0.086 0.000 2.457 318 Y HA 0.467 5.019 4.550 0.004 0.000 0.333 318 Y C -0.104 175.868 175.900 0.120 0.000 1.119 318 Y CA -1.364 56.807 58.100 0.119 0.000 1.143 318 Y CB 1.183 39.693 38.460 0.084 0.000 1.230 318 Y HN 0.617 nan 8.280 nan 0.000 0.469 319 Y N 2.636 123.067 120.300 0.218 0.000 2.393 319 Y HA 0.179 4.731 4.550 0.003 0.000 0.338 319 Y C -0.231 175.695 175.900 0.044 0.000 1.029 319 Y CA -0.389 57.751 58.100 0.067 0.000 1.239 319 Y CB 0.504 39.041 38.460 0.128 0.000 1.170 319 Y HN 0.589 nan 8.280 nan 0.000 0.515 320 D N 8.652 128.618 120.400 -0.723 0.000 2.373 320 D HA 0.212 4.854 4.640 0.003 0.000 0.227 320 D C -2.139 173.523 176.300 -1.063 0.000 1.091 320 D CA -2.095 51.532 54.000 -0.621 0.000 0.840 320 D CB 2.149 42.756 40.800 -0.321 0.000 1.060 320 D HN 0.417 nan 8.370 nan 0.000 0.502 321 P HA -0.099 nan 4.420 nan 0.000 0.222 321 P C 1.085 178.260 177.300 -0.209 0.000 1.147 321 P CA 0.777 63.637 63.100 -0.399 0.000 0.790 321 P CB 0.209 31.919 31.700 0.016 0.000 0.780 322 S N -2.975 112.601 115.700 -0.208 0.000 2.605 322 S HA 0.149 4.621 4.470 0.003 0.000 0.217 322 S C 0.733 175.252 174.600 -0.134 0.000 0.958 322 S CA -0.066 58.063 58.200 -0.119 0.000 0.919 322 S CB -0.435 62.715 63.200 -0.084 0.000 0.780 322 S HN -0.129 nan 8.310 nan 0.000 0.507 323 K N 1.786 122.062 120.400 -0.208 0.000 2.267 323 K HA 0.480 4.802 4.320 0.003 0.000 0.246 323 K C -1.116 175.368 176.600 -0.193 0.000 0.954 323 K CA -0.783 55.394 56.287 -0.183 0.000 0.824 323 K CB 0.715 33.094 32.500 -0.201 0.000 1.167 323 K HN 0.061 nan 8.250 nan 0.000 0.431 324 D N 1.171 121.471 120.400 -0.166 0.000 2.414 324 D HA 0.049 4.691 4.640 0.003 0.000 0.242 324 D C -0.315 175.832 176.300 -0.256 0.000 1.129 324 D CA -0.233 53.662 54.000 -0.175 0.000 0.885 324 D CB 0.558 41.266 40.800 -0.153 0.000 1.198 324 D HN 0.087 nan 8.370 nan 0.000 0.437 325 L N 3.884 124.948 121.223 -0.264 0.000 2.268 325 L HA 0.315 4.657 4.340 0.003 0.000 0.289 325 L C -0.446 176.175 176.870 -0.415 0.000 1.064 325 L CA -0.127 54.494 54.840 -0.366 0.000 0.824 325 L CB 0.144 41.993 42.059 -0.350 0.000 1.202 325 L HN 0.259 nan 8.230 nan 0.000 0.433 326 I N 4.053 124.289 120.570 -0.557 0.000 2.428 326 I HA 0.635 4.807 4.170 0.003 0.000 0.296 326 I C 0.191 175.992 176.117 -0.526 0.000 0.985 326 I CA -0.568 60.387 61.300 -0.575 0.000 1.260 326 I CB 1.527 39.074 38.000 -0.754 0.000 1.389 326 I HN 0.663 nan 8.210 nan 0.000 0.484 327 A N 5.420 127.975 122.820 -0.441 0.000 2.353 327 A HA 0.629 4.951 4.320 0.003 0.000 0.299 327 A C -0.779 176.707 177.584 -0.164 0.000 1.089 327 A CA -0.559 51.248 52.037 -0.383 0.000 0.736 327 A CB 1.024 19.494 19.000 -0.883 0.000 1.195 327 A HN 0.765 nan 8.150 nan 0.000 0.447 328 E N 1.447 121.670 120.200 0.038 0.000 2.227 328 E HA 0.675 5.027 4.350 0.003 0.000 0.268 328 E C -1.168 175.505 176.600 0.122 0.000 0.907 328 E CA -0.530 55.924 56.400 0.090 0.000 0.786 328 E CB 2.324 32.091 29.700 0.111 0.000 1.191 328 E HN 0.629 nan 8.360 nan 0.000 0.411 329 I N 2.077 122.731 120.570 0.139 0.000 2.545 329 I HA 0.239 4.411 4.170 0.003 0.000 0.292 329 I C -0.911 175.334 176.117 0.213 0.000 1.040 329 I CA -0.919 60.502 61.300 0.201 0.000 1.068 329 I CB 2.020 40.145 38.000 0.208 0.000 1.251 329 I HN 0.340 nan 8.210 nan 0.000 0.424 330 Q N 4.366 124.301 119.800 0.225 0.000 2.337 330 Q HA 0.406 4.748 4.340 0.003 0.000 0.266 330 Q C -0.719 175.394 176.000 0.189 0.000 1.023 330 Q CA -0.784 55.118 55.803 0.164 0.000 0.829 330 Q CB 2.394 31.173 28.738 0.067 0.000 1.306 330 Q HN 0.332 nan 8.270 nan 0.000 0.449 331 K N 1.821 122.227 120.400 0.012 0.000 2.258 331 K HA 0.109 4.431 4.320 0.003 0.000 0.284 331 K C -0.054 176.303 176.600 -0.406 0.000 1.051 331 K CA -0.082 55.896 56.287 -0.515 0.000 0.923 331 K CB 0.682 32.875 32.500 -0.512 0.000 1.046 331 K HN 0.565 nan 8.250 nan 0.000 0.474 332 Q N 2.363 121.862 119.800 -0.502 0.000 2.319 332 Q HA 0.153 4.495 4.340 0.003 0.000 0.209 332 Q C 0.553 176.373 176.000 -0.300 0.000 0.884 332 Q CA 0.520 56.150 55.803 -0.287 0.000 0.938 332 Q CB 1.041 29.674 28.738 -0.175 0.000 1.098 332 Q HN 1.019 nan 8.270 nan 0.000 0.517 333 G N 1.296 109.832 108.800 -0.441 0.000 2.756 333 G HA2 -0.242 3.720 3.960 0.003 0.000 0.678 333 G HA3 -0.242 3.720 3.960 0.003 0.000 0.678 333 G C -0.237 174.522 174.900 -0.234 0.000 1.349 333 G CA -0.241 44.676 45.100 -0.305 0.000 0.847 333 G HN 0.110 nan 8.290 nan 0.000 0.548 334 Q N -1.670 118.041 119.800 -0.148 0.000 2.422 334 Q HA -0.260 4.082 4.340 0.003 0.000 0.245 334 Q C 1.832 177.794 176.000 -0.064 0.000 0.922 334 Q CA 3.126 58.876 55.803 -0.088 0.000 1.192 334 Q CB -1.828 26.866 28.738 -0.075 0.000 1.641 334 Q HN 2.962 nan 8.270 nan 0.000 0.552 335 G N -0.594 108.158 108.800 -0.080 0.000 2.141 335 G HA2 -0.293 3.669 3.960 0.003 0.000 0.231 335 G HA3 -0.293 3.669 3.960 0.003 0.000 0.231 335 G C -0.101 174.835 174.900 0.060 0.000 0.984 335 G CA 0.423 45.555 45.100 0.053 0.000 0.660 335 G HN 0.362 nan 8.290 nan 0.000 0.525 336 Q N -1.040 118.657 119.800 -0.172 0.000 2.316 336 Q HA 0.656 4.998 4.340 0.003 0.000 0.264 336 Q C -0.713 175.088 176.000 -0.332 0.000 0.987 336 Q CA -0.701 55.044 55.803 -0.098 0.000 0.852 336 Q CB 1.356 30.049 28.738 -0.075 0.000 1.287 336 Q HN 0.386 nan 8.270 nan 0.000 0.448 337 W N 0.529 121.908 121.300 0.132 0.000 2.962 337 W HA 0.593 5.255 4.660 0.003 0.000 0.341 337 W C -0.477 176.117 176.519 0.125 0.000 1.155 337 W CA -0.593 56.835 57.345 0.138 0.000 1.165 337 W CB 1.830 31.406 29.460 0.194 0.000 1.435 337 W HN 0.511 nan 8.180 nan 0.000 0.546 338 T N -0.715 114.038 114.554 0.333 0.000 2.900 338 T HA 0.789 5.141 4.350 0.003 0.000 0.295 338 T C -1.244 173.551 174.700 0.157 0.000 1.044 338 T CA -0.766 61.409 62.100 0.126 0.000 0.995 338 T CB 1.734 70.587 68.868 -0.026 0.000 1.072 338 T HN 0.550 nan 8.240 nan 0.000 0.473 339 Y N -0.146 120.137 120.300 -0.029 0.000 2.677 339 Y HA 0.864 5.416 4.550 0.003 0.000 0.334 339 Y C -1.542 174.296 175.900 -0.103 0.000 1.154 339 Y CA -1.448 56.622 58.100 -0.051 0.000 1.070 339 Y CB 1.569 40.034 38.460 0.008 0.000 1.294 339 Y HN 0.671 nan 8.280 nan 0.000 0.475 340 Q N 1.386 121.331 119.800 0.241 0.000 2.352 340 Q HA 0.580 4.922 4.340 0.003 0.000 0.270 340 Q C -1.775 174.390 176.000 0.274 0.000 1.006 340 Q CA -0.494 55.411 55.803 0.170 0.000 0.880 340 Q CB 3.096 31.843 28.738 0.015 0.000 1.392 340 Q HN 0.736 nan 8.270 nan 0.000 0.401 341 I N 3.367 124.096 120.570 0.265 0.000 2.382 341 I HA 0.617 4.789 4.170 0.003 0.000 0.286 341 I C -0.953 175.263 176.117 0.165 0.000 1.002 341 I CA -0.950 60.431 61.300 0.135 0.000 1.135 341 I CB 0.536 38.603 38.000 0.112 0.000 1.288 341 I HN 0.699 nan 8.210 nan 0.000 0.448 342 Y N 3.172 123.408 120.300 -0.106 0.000 2.689 342 Y HA 0.521 5.072 4.550 0.003 0.000 0.333 342 Y C -0.212 175.602 175.900 -0.142 0.000 1.190 342 Y CA -0.851 57.188 58.100 -0.102 0.000 1.063 342 Y CB 1.289 39.709 38.460 -0.066 0.000 1.294 342 Y HN 0.404 nan 8.280 nan 0.000 0.466 343 Q N -0.208 119.445 119.800 -0.245 0.000 2.404 343 Q HA 0.215 4.557 4.340 0.003 0.000 0.262 343 Q C -0.602 175.342 176.000 -0.092 0.000 0.846 343 Q CA 0.023 55.642 55.803 -0.305 0.000 0.978 343 Q CB 1.616 30.216 28.738 -0.230 0.000 1.156 343 Q HN 0.690 nan 8.270 nan 0.000 0.548 344 E N 1.747 122.033 120.200 0.143 0.000 2.199 344 E HA 0.291 4.643 4.350 0.003 0.000 0.265 344 E C -2.646 174.155 176.600 0.335 0.000 0.882 344 E CA -2.673 53.844 56.400 0.195 0.000 0.759 344 E CB 1.665 31.418 29.700 0.088 0.000 1.148 344 E HN -0.201 nan 8.360 nan 0.000 0.412 345 P HA -0.138 nan 4.420 nan 0.000 0.260 345 P C -0.554 176.791 177.300 0.074 0.000 1.147 345 P CA 0.976 64.099 63.100 0.038 0.000 0.758 345 P CB -0.048 31.751 31.700 0.165 0.000 0.744 346 F N 0.389 120.179 119.950 -0.266 0.000 2.705 346 F HA -0.285 4.244 4.527 0.003 0.000 0.413 346 F C 0.890 176.587 175.800 -0.172 0.000 0.588 346 F CA 1.196 59.066 58.000 -0.217 0.000 1.187 346 F CB -1.411 37.457 39.000 -0.220 0.000 1.737 346 F HN 0.364 nan 8.300 nan 0.000 0.285 347 K N 1.582 122.008 120.400 0.043 0.000 2.535 347 K HA 0.232 4.554 4.320 0.003 0.000 0.242 347 K C -0.226 176.427 176.600 0.090 0.000 1.210 347 K CA -0.447 55.863 56.287 0.039 0.000 1.178 347 K CB -0.086 32.444 32.500 0.049 0.000 1.778 347 K HN 0.087 nan 8.250 nan 0.000 0.372 348 N N 1.592 120.331 118.700 0.066 0.000 2.454 348 N HA -0.005 4.737 4.740 0.003 0.000 0.260 348 N C 0.902 176.493 175.510 0.135 0.000 1.218 348 N CA 0.127 53.256 53.050 0.132 0.000 0.904 348 N CB 0.716 39.265 38.487 0.103 0.000 1.065 348 N HN 0.313 nan 8.380 nan 0.000 0.462 349 L N 0.938 122.269 121.223 0.180 0.000 2.477 349 L HA 0.192 4.534 4.340 0.003 0.000 0.220 349 L C 0.690 177.747 176.870 0.313 0.000 1.106 349 L CA 0.455 55.440 54.840 0.242 0.000 0.851 349 L CB 0.092 42.304 42.059 0.254 0.000 0.994 349 L HN 0.559 nan 8.230 nan 0.000 0.462 350 K N -0.461 120.104 120.400 0.275 0.000 2.610 350 K HA 0.343 4.665 4.320 0.003 0.000 0.278 350 K C -1.433 175.279 176.600 0.186 0.000 0.964 350 K CA -0.479 55.959 56.287 0.253 0.000 0.859 350 K CB 1.739 34.448 32.500 0.348 0.000 1.434 350 K HN -0.108 nan 8.250 nan 0.000 0.410 351 T N -0.403 114.190 114.554 0.065 0.000 2.956 351 T HA 0.817 5.169 4.350 0.003 0.000 0.312 351 T C -0.315 174.140 174.700 -0.409 0.000 1.151 351 T CA -0.423 61.588 62.100 -0.148 0.000 1.024 351 T CB 1.731 70.572 68.868 -0.045 0.000 1.140 351 T HN 0.777 nan 8.240 nan 0.000 0.473 352 G N 1.344 109.461 108.800 -1.137 0.000 2.788 352 G HA2 0.811 4.773 3.960 0.003 0.000 0.293 352 G HA3 0.811 4.773 3.960 0.003 0.000 0.293 352 G C -1.753 172.688 174.900 -0.764 0.000 1.392 352 G CA -1.287 43.213 45.100 -1.001 0.000 0.810 352 G HN 0.966 nan 8.290 nan 0.000 0.508 353 K N -1.697 118.571 120.400 -0.220 0.000 2.433 353 K HA 0.771 5.093 4.320 0.003 0.000 0.252 353 K C -2.044 174.735 176.600 0.298 0.000 1.015 353 K CA -1.142 55.179 56.287 0.057 0.000 0.860 353 K CB 2.853 35.379 32.500 0.044 0.000 1.359 353 K HN 0.587 nan 8.250 nan 0.000 0.452 354 Y N -0.131 120.296 120.300 0.212 0.000 2.390 354 Y HA 0.506 5.058 4.550 0.003 0.000 0.324 354 Y C -2.137 173.917 175.900 0.257 0.000 1.151 354 Y CA -0.431 57.798 58.100 0.215 0.000 1.053 354 Y CB 1.994 40.581 38.460 0.213 0.000 1.277 354 Y HN 0.933 nan 8.280 nan 0.000 0.432 355 A N 6.828 129.434 122.820 -0.357 0.000 2.355 355 A HA 0.718 5.040 4.320 0.003 0.000 0.317 355 A C -0.535 176.848 177.584 -0.336 0.000 1.094 355 A CA -0.889 51.044 52.037 -0.173 0.000 0.764 355 A CB 1.021 19.968 19.000 -0.088 0.000 1.230 355 A HN 0.998 nan 8.150 nan 0.000 0.448 363 N N -1.419 117.254 118.700 -0.045 0.000 2.927 363 N HA 0.479 5.221 4.740 0.003 0.000 0.248 363 N C -0.153 175.364 175.510 0.011 0.000 1.443 363 N CA -0.783 52.247 53.050 -0.034 0.000 0.870 363 N CB 0.517 38.946 38.487 -0.097 0.000 1.444 363 N HN 0.416 nan 8.380 nan 0.000 0.519 364 D N -0.055 120.397 120.400 0.087 0.000 2.230 364 D HA -0.191 4.451 4.640 0.003 0.000 0.189 364 D C 1.668 178.046 176.300 0.129 0.000 1.006 364 D CA 1.894 56.047 54.000 0.254 0.000 0.853 364 D CB -0.393 40.537 40.800 0.218 0.000 0.959 364 D HN 0.357 nan 8.370 nan 0.000 0.449 365 V N 0.726 120.636 119.914 -0.008 0.000 2.255 365 V HA -0.269 3.853 4.120 0.003 0.000 0.247 365 V C 2.450 178.355 176.094 -0.314 0.000 1.051 365 V CA 2.001 64.261 62.300 -0.068 0.000 1.018 365 V CB -0.519 31.299 31.823 -0.009 0.000 0.641 365 V HN 0.249 nan 8.190 nan 0.000 0.445 366 K N -0.237 119.741 120.400 -0.705 0.000 2.001 366 K HA -0.307 4.015 4.320 0.003 0.000 0.214 366 K C 2.273 178.619 176.600 -0.424 0.000 1.050 366 K CA 2.386 58.021 56.287 -1.086 0.000 0.934 366 K CB -0.272 31.630 32.500 -0.997 0.000 0.718 366 K HN 0.581 nan 8.250 nan 0.000 0.443 367 Q N 0.433 120.095 119.800 -0.229 0.000 2.014 367 Q HA -0.229 4.113 4.340 0.003 0.000 0.207 367 Q C 2.248 177.968 176.000 -0.467 0.000 0.993 367 Q CA 1.891 57.618 55.803 -0.128 0.000 0.850 367 Q CB -0.371 28.466 28.738 0.167 0.000 0.916 367 Q HN 0.296 nan 8.270 nan 0.000 0.417 368 L N 1.124 121.981 121.223 -0.610 0.000 2.043 368 L HA -0.240 4.102 4.340 0.003 0.000 0.212 368 L C 2.533 179.208 176.870 -0.326 0.000 1.075 368 L CA 2.612 57.005 54.840 -0.745 0.000 0.752 368 L CB -1.067 40.713 42.059 -0.465 0.000 0.891 368 L HN 0.491 nan 8.230 nan 0.000 0.432 369 T N -3.562 110.947 114.554 -0.075 0.000 2.737 369 T HA -0.203 4.149 4.350 0.003 0.000 0.265 369 T C 1.683 176.340 174.700 -0.072 0.000 1.038 369 T CA 1.349 63.543 62.100 0.157 0.000 1.144 369 T CB -0.750 68.279 68.868 0.269 0.000 0.866 369 T HN 0.541 nan 8.240 nan 0.000 0.434 370 E N 1.725 121.798 120.200 -0.210 0.000 2.130 370 E HA -0.097 4.255 4.350 0.003 0.000 0.196 370 E C 2.579 178.823 176.600 -0.595 0.000 0.998 370 E CA 1.146 57.360 56.400 -0.310 0.000 0.806 370 E CB -0.428 29.169 29.700 -0.171 0.000 0.738 370 E HN 0.735 nan 8.360 nan 0.000 0.459 371 A N 0.945 123.252 122.820 -0.854 0.000 1.855 371 A HA -0.127 4.195 4.320 0.003 0.000 0.215 371 A C 2.542 179.829 177.584 -0.496 0.000 1.191 371 A CA 1.144 52.592 52.037 -0.981 0.000 0.613 371 A CB -0.791 17.621 19.000 -0.981 0.000 0.829 371 A HN 0.108 nan 8.150 nan 0.000 0.442 372 V N 0.341 120.031 119.914 -0.372 0.000 2.231 372 V HA -0.430 3.692 4.120 0.003 0.000 0.250 372 V C 2.709 178.709 176.094 -0.157 0.000 1.058 372 V CA 2.610 64.674 62.300 -0.392 0.000 1.022 372 V CB -1.211 30.343 31.823 -0.448 0.000 0.640 372 V HN 0.686 nan 8.190 nan 0.000 0.445 373 Q N -0.399 119.308 119.800 -0.154 0.000 2.112 373 Q HA -0.283 4.059 4.340 0.003 0.000 0.206 373 Q C 2.410 178.302 176.000 -0.179 0.000 0.987 373 Q CA 2.013 57.758 55.803 -0.097 0.000 0.858 373 Q CB -0.342 28.145 28.738 -0.418 0.000 0.905 373 Q HN 0.626 nan 8.270 nan 0.000 0.420 374 K N 1.121 121.322 120.400 -0.332 0.000 2.002 374 K HA -0.180 4.142 4.320 0.003 0.000 0.209 374 K C 1.932 178.335 176.600 -0.328 0.000 1.048 374 K CA 1.389 57.468 56.287 -0.347 0.000 0.930 374 K CB -0.137 32.176 32.500 -0.312 0.000 0.714 374 K HN 0.177 nan 8.250 nan 0.000 0.438 375 I N 1.086 121.462 120.570 -0.322 0.000 2.394 375 I HA -0.229 3.943 4.170 0.003 0.000 0.251 375 I C 2.123 178.133 176.117 -0.177 0.000 1.136 375 I CA 1.183 62.265 61.300 -0.364 0.000 1.425 375 I CB -0.239 37.503 38.000 -0.430 0.000 1.079 375 I HN 0.262 nan 8.210 nan 0.000 0.425 376 T N -0.292 114.255 114.554 -0.011 0.000 2.639 376 T HA -0.171 4.181 4.350 0.003 0.000 0.261 376 T C 1.953 176.490 174.700 -0.272 0.000 1.053 376 T CA 2.026 64.046 62.100 -0.135 0.000 1.158 376 T CB -0.530 68.163 68.868 -0.292 0.000 0.863 376 T HN 0.280 nan 8.240 nan 0.000 0.413 377 T N 2.198 116.665 114.554 -0.145 0.000 2.653 377 T HA -0.214 4.138 4.350 0.003 0.000 0.267 377 T C 1.932 176.587 174.700 -0.076 0.000 1.037 377 T CA 1.786 63.900 62.100 0.024 0.000 1.159 377 T CB -0.459 68.497 68.868 0.147 0.000 0.859 377 T HN 0.525 nan 8.240 nan 0.000 0.449 378 E N 0.486 120.556 120.200 -0.216 0.000 2.038 378 E HA -0.110 4.242 4.350 0.003 0.000 0.195 378 E C 2.676 179.193 176.600 -0.139 0.000 1.000 378 E CA 1.343 57.579 56.400 -0.273 0.000 0.803 378 E CB -0.246 29.057 29.700 -0.662 0.000 0.750 378 E HN 0.340 nan 8.360 nan 0.000 0.448 379 S N 0.920 116.564 115.700 -0.092 0.000 2.381 379 S HA -0.230 4.242 4.470 0.003 0.000 0.230 379 S C 1.998 176.577 174.600 -0.035 0.000 1.052 379 S CA 1.205 59.481 58.200 0.127 0.000 1.068 379 S CB -0.348 62.866 63.200 0.023 0.000 0.918 379 S HN 0.207 nan 8.310 nan 0.000 0.448 380 I N 0.805 121.225 120.570 -0.251 0.000 2.060 380 I HA -0.170 4.002 4.170 0.003 0.000 0.233 380 I C 2.234 178.148 176.117 -0.338 0.000 1.054 380 I CA 1.087 62.151 61.300 -0.393 0.000 1.318 380 I CB -0.907 36.718 38.000 -0.625 0.000 1.054 380 I HN 0.126 nan 8.210 nan 0.000 0.395 381 V N 1.364 121.104 119.914 -0.290 0.000 2.357 381 V HA -0.333 3.789 4.120 0.003 0.000 0.257 381 V C 2.201 178.219 176.094 -0.126 0.000 1.082 381 V CA 2.238 64.430 62.300 -0.180 0.000 1.078 381 V CB -0.594 31.266 31.823 0.061 0.000 0.663 381 V HN 0.369 nan 8.190 nan 0.000 0.455 382 I N -2.632 117.769 120.570 -0.281 0.000 2.494 382 I HA -0.083 4.089 4.170 0.003 0.000 0.250 382 I C 2.068 177.725 176.117 -0.768 0.000 1.112 382 I CA 1.199 62.154 61.300 -0.575 0.000 1.438 382 I CB -0.166 37.167 38.000 -1.111 0.000 1.111 382 I HN 0.357 nan 8.210 nan 0.000 0.431 383 W N -0.086 120.884 121.300 -0.551 0.000 2.873 383 W HA 0.366 5.028 4.660 0.003 0.000 0.282 383 W C 1.465 177.387 176.519 -0.994 0.000 1.118 383 W CA 0.722 57.586 57.345 -0.802 0.000 1.480 383 W CB 0.051 29.047 29.460 -0.774 0.000 0.954 383 W HN 0.279 nan 8.180 nan 0.000 0.591 384 G N 1.839 110.255 108.800 -0.640 0.000 2.141 384 G HA2 -0.277 3.685 3.960 0.003 0.000 0.242 384 G HA3 -0.277 3.685 3.960 0.003 0.000 0.242 384 G C 0.077 175.036 174.900 0.099 0.000 0.982 384 G CA 0.550 45.502 45.100 -0.247 0.000 0.662 384 G HN 0.191 nan 8.290 nan 0.000 0.527 385 K N 0.764 121.171 120.400 0.011 0.000 2.422 385 K HA 0.626 4.948 4.320 0.003 0.000 0.251 385 K C 0.438 177.001 176.600 -0.061 0.000 0.933 385 K CA -0.003 56.333 56.287 0.081 0.000 0.798 385 K CB 1.378 33.937 32.500 0.098 0.000 1.238 385 K HN 0.268 nan 8.250 nan 0.000 0.428 386 T N 1.281 115.803 114.554 -0.054 0.000 2.897 386 T HA 0.410 4.762 4.350 0.003 0.000 0.294 386 T C -2.066 172.567 174.700 -0.112 0.000 1.004 386 T CA -1.375 60.640 62.100 -0.142 0.000 1.106 386 T CB 1.101 69.905 68.868 -0.108 0.000 0.949 386 T HN 0.390 nan 8.240 nan 0.000 0.520 387 P HA 0.344 nan 4.420 nan 0.000 0.278 387 P C -1.028 176.126 177.300 -0.244 0.000 1.266 387 P CA -0.833 62.084 63.100 -0.305 0.000 0.807 387 P CB 0.863 32.252 31.700 -0.520 0.000 1.094 388 K N 1.246 121.481 120.400 -0.275 0.000 2.334 388 K HA 0.362 4.684 4.320 0.003 0.000 0.265 388 K C -0.250 176.249 176.600 -0.168 0.000 1.039 388 K CA -0.442 55.764 56.287 -0.135 0.000 0.920 388 K CB 0.304 32.726 32.500 -0.131 0.000 1.160 388 K HN 0.307 nan 8.250 nan 0.000 0.451 389 F N 1.771 121.659 119.950 -0.102 0.000 2.440 389 F HA 0.169 4.698 4.527 0.003 0.000 0.323 389 F C 0.879 176.584 175.800 -0.159 0.000 1.192 389 F CA -0.003 57.926 58.000 -0.118 0.000 1.252 389 F CB 0.549 39.481 39.000 -0.114 0.000 1.214 389 F HN 0.136 nan 8.300 nan 0.000 0.578 390 K N 2.769 123.204 120.400 0.059 0.000 2.616 390 K HA 0.411 4.733 4.320 0.003 0.000 0.241 390 K C -1.459 175.112 176.600 -0.049 0.000 0.961 390 K CA -0.367 55.897 56.287 -0.039 0.000 0.942 390 K CB 1.277 33.779 32.500 0.004 0.000 1.153 390 K HN 0.420 nan 8.250 nan 0.000 0.452 391 L N 4.542 125.649 121.223 -0.194 0.000 2.289 391 L HA 0.361 4.703 4.340 0.003 0.000 0.285 391 L C -1.836 175.033 176.870 -0.002 0.000 1.049 391 L CA -2.009 52.721 54.840 -0.184 0.000 0.804 391 L CB 0.973 42.718 42.059 -0.523 0.000 1.195 391 L HN 0.321 nan 8.230 nan 0.000 0.428 392 P HA 0.243 nan 4.420 nan 0.000 0.231 392 P C -0.592 176.788 177.300 0.133 0.000 1.811 392 P CA 0.345 63.516 63.100 0.119 0.000 1.051 392 P CB 0.555 32.361 31.700 0.177 0.000 1.951 393 I N -0.627 120.014 120.570 0.119 0.000 3.021 393 I HA 0.224 4.396 4.170 0.003 0.000 0.305 393 I C -1.436 174.677 176.117 -0.006 0.000 1.434 393 I CA -1.097 60.257 61.300 0.090 0.000 0.969 393 I CB 2.919 40.991 38.000 0.120 0.000 1.328 393 I HN -0.141 nan 8.210 nan 0.000 0.486 394 Q N 4.531 124.301 119.800 -0.051 0.000 2.337 394 Q HA 0.151 4.493 4.340 0.003 0.000 0.255 394 Q C 0.811 176.603 176.000 -0.347 0.000 0.997 394 Q CA -0.030 55.698 55.803 -0.126 0.000 0.925 394 Q CB 1.441 30.167 28.738 -0.020 0.000 1.212 394 Q HN 0.584 nan 8.270 nan 0.000 0.436 395 K N 3.111 123.082 120.400 -0.715 0.000 2.071 395 K HA -0.334 3.988 4.320 0.003 0.000 0.217 395 K C 0.966 177.305 176.600 -0.435 0.000 1.054 395 K CA 2.445 58.084 56.287 -1.081 0.000 0.937 395 K CB 0.219 32.258 32.500 -0.767 0.000 0.719 395 K HN 0.589 nan 8.250 nan 0.000 0.454 396 E N -0.130 119.990 120.200 -0.133 0.000 2.114 396 E HA -0.200 4.152 4.350 0.003 0.000 0.199 396 E C 2.015 178.651 176.600 0.060 0.000 1.008 396 E CA 2.176 58.625 56.400 0.083 0.000 0.810 396 E CB -0.578 29.224 29.700 0.170 0.000 0.739 396 E HN 0.419 nan 8.360 nan 0.000 0.456 397 T N 0.293 114.885 114.554 0.063 0.000 2.643 397 T HA -0.184 4.168 4.350 0.003 0.000 0.264 397 T C 1.330 176.152 174.700 0.204 0.000 1.045 397 T CA 1.235 63.455 62.100 0.199 0.000 1.155 397 T CB -0.547 68.444 68.868 0.206 0.000 0.863 397 T HN 0.402 nan 8.240 nan 0.000 0.420 398 W N 2.386 123.610 121.300 -0.128 0.000 2.317 398 W HA -0.190 4.471 4.660 0.002 0.000 0.318 398 W C 1.829 178.318 176.519 -0.051 0.000 1.227 398 W CA 1.501 58.762 57.345 -0.140 0.000 1.269 398 W CB -0.244 28.971 29.460 -0.408 0.000 1.155 398 W HN 0.243 nan 8.180 nan 0.000 0.484 399 E N -0.212 119.877 120.200 -0.186 0.000 2.267 399 E HA -0.164 4.188 4.350 0.003 0.000 0.197 399 E C 1.960 178.339 176.600 -0.370 0.000 0.998 399 E CA 1.859 57.992 56.400 -0.446 0.000 0.830 399 E CB -0.589 28.216 29.700 -1.492 0.000 0.751 399 E HN 0.325 nan 8.360 nan 0.000 0.491 400 T N -0.913 113.502 114.554 -0.232 0.000 2.852 400 T HA -0.066 4.286 4.350 0.003 0.000 0.256 400 T C 1.258 175.575 174.700 -0.638 0.000 1.038 400 T CA 0.936 62.813 62.100 -0.372 0.000 1.141 400 T CB -0.161 68.445 68.868 -0.437 0.000 0.869 400 T HN 0.307 nan 8.240 nan 0.000 0.439 401 W N 0.814 122.062 121.300 -0.086 0.000 2.915 401 W HA 0.293 4.955 4.660 0.003 0.000 0.276 401 W C 2.039 178.453 176.519 -0.174 0.000 1.215 401 W CA -1.203 56.092 57.345 -0.083 0.000 1.514 401 W CB -0.466 29.069 29.460 0.124 0.000 1.017 401 W HN 0.327 nan 8.180 nan 0.000 0.598 402 W N 2.117 123.177 121.300 -0.400 0.000 2.292 402 W HA -0.304 4.357 4.660 0.003 0.000 0.304 402 W C 1.514 177.859 176.519 -0.289 0.000 1.228 402 W CA 2.484 59.401 57.345 -0.713 0.000 1.241 402 W CB -1.758 26.629 29.460 -1.788 0.000 1.142 402 W HN 0.021 nan 8.180 nan 0.000 0.520 403 T N -1.410 112.438 114.554 -1.177 0.000 3.072 403 T HA -0.098 4.254 4.350 0.003 0.000 0.266 403 T C 1.445 175.892 174.700 -0.420 0.000 1.127 403 T CA 1.235 62.691 62.100 -1.074 0.000 1.107 403 T CB -0.299 67.885 68.868 -1.139 0.000 0.910 403 T HN 0.072 nan 8.240 nan 0.000 0.513 404 E N 0.916 120.878 120.200 -0.396 0.000 2.208 404 E HA -0.022 4.330 4.350 0.003 0.000 0.193 404 E C 0.664 176.912 176.600 -0.588 0.000 0.988 404 E CA 1.015 57.099 56.400 -0.527 0.000 0.828 404 E CB -0.127 29.098 29.700 -0.792 0.000 0.763 404 E HN 0.851 nan 8.360 nan 0.000 0.478 405 Y N -2.456 117.887 120.300 0.071 0.000 2.527 405 Y HA 0.178 4.729 4.550 0.003 0.000 0.247 405 Y C 0.809 176.803 175.900 0.155 0.000 1.138 405 Y CA -1.052 57.105 58.100 0.094 0.000 1.228 405 Y CB -0.031 38.476 38.460 0.079 0.000 1.252 405 Y HN -0.011 nan 8.280 nan 0.000 0.531 406 W N 3.588 124.942 121.300 0.090 0.000 2.190 406 W HA 0.126 4.787 4.660 0.003 0.000 0.330 406 W C 0.160 176.728 176.519 0.082 0.000 1.299 406 W CA 0.806 58.233 57.345 0.137 0.000 1.215 406 W CB 1.015 30.547 29.460 0.119 0.000 1.147 406 W HN 0.279 nan 8.180 nan 0.000 0.563 407 Q N 3.037 122.673 119.800 -0.274 0.000 2.215 407 Q HA 0.156 4.498 4.340 0.003 0.000 0.257 407 Q C 0.674 176.359 176.000 -0.525 0.000 0.792 407 Q CA -0.189 55.482 55.803 -0.220 0.000 0.958 407 Q CB 1.065 29.763 28.738 -0.066 0.000 1.158 407 Q HN 0.457 nan 8.270 nan 0.000 0.490 408 A N 1.097 123.463 122.820 -0.756 0.000 2.429 408 A HA 0.119 4.441 4.320 0.003 0.000 0.242 408 A C 1.227 178.502 177.584 -0.514 0.000 1.088 408 A CA 0.801 52.262 52.037 -0.960 0.000 0.784 408 A CB 0.191 18.146 19.000 -1.742 0.000 1.038 408 A HN 0.315 nan 8.150 nan 0.000 0.501 409 T N -2.248 111.905 114.554 -0.668 0.000 3.044 409 T HA 0.160 4.512 4.350 0.003 0.000 0.250 409 T C 0.491 175.217 174.700 0.042 0.000 1.081 409 T CA 0.173 62.143 62.100 -0.216 0.000 1.040 409 T CB -0.246 68.512 68.868 -0.184 0.000 0.962 409 T HN 0.702 nan 8.240 nan 0.000 0.506 410 W N 0.520 122.079 121.300 0.432 0.000 2.594 410 W HA 0.776 5.438 4.660 0.003 0.000 0.365 410 W C -1.089 175.752 176.519 0.536 0.000 1.196 410 W CA -1.788 55.816 57.345 0.432 0.000 1.258 410 W CB 0.728 30.460 29.460 0.453 0.000 1.405 410 W HN -0.124 nan 8.180 nan 0.000 0.640 411 I N 2.858 123.884 120.570 0.761 0.000 2.529 411 I HA 0.176 4.348 4.170 0.003 0.000 0.284 411 I C -2.037 174.152 176.117 0.121 0.000 1.088 411 I CA -2.163 59.355 61.300 0.365 0.000 1.062 411 I CB 2.150 40.083 38.000 -0.113 0.000 1.218 411 I HN -0.031 nan 8.210 nan 0.000 0.442 412 P HA 0.152 nan 4.420 nan 0.000 0.275 412 P C -0.617 176.508 177.300 -0.292 0.000 1.266 412 P CA -0.280 62.852 63.100 0.054 0.000 0.793 412 P CB 0.959 32.866 31.700 0.345 0.000 1.074 413 E N 0.033 120.144 120.200 -0.150 0.000 2.331 413 E HA 0.400 4.752 4.350 0.003 0.000 0.272 413 E C -1.089 175.434 176.600 -0.128 0.000 1.036 413 E CA -0.030 56.213 56.400 -0.261 0.000 0.864 413 E CB 0.269 29.893 29.700 -0.126 0.000 1.035 413 E HN 0.374 nan 8.360 nan 0.000 0.408 414 W N 2.258 123.417 121.300 -0.236 0.000 3.217 414 W HA 0.536 5.199 4.660 0.005 0.000 0.323 414 W C -1.461 174.689 176.519 -0.615 0.000 1.216 414 W CA -1.152 55.943 57.345 -0.417 0.000 1.194 414 W CB -0.091 28.989 29.460 -0.633 0.000 1.397 414 W HN 0.533 nan 8.180 nan 0.000 0.537 415 E N 0.959 120.934 120.200 -0.376 0.000 2.367 415 E HA 0.754 5.106 4.350 0.003 0.000 0.273 415 E C -1.762 174.409 176.600 -0.715 0.000 0.903 415 E CA -1.041 55.060 56.400 -0.499 0.000 0.764 415 E CB 2.372 31.967 29.700 -0.174 0.000 1.252 415 E HN 0.277 nan 8.360 nan 0.000 0.446 416 F N 1.156 121.059 119.950 -0.079 0.000 2.421 416 F HA 0.544 5.073 4.527 0.004 0.000 0.337 416 F C 0.351 176.125 175.800 -0.043 0.000 1.105 416 F CA -0.745 57.187 58.000 -0.112 0.000 1.049 416 F CB 1.831 40.755 39.000 -0.127 0.000 1.139 416 F HN 0.474 nan 8.300 nan 0.000 0.479 417 V N -0.498 119.491 119.914 0.126 0.000 3.133 417 V HA 0.617 4.739 4.120 0.003 0.000 0.311 417 V C -1.151 174.990 176.094 0.080 0.000 1.261 417 V CA -1.038 61.313 62.300 0.086 0.000 1.068 417 V CB 2.379 34.234 31.823 0.053 0.000 1.097 417 V HN 0.676 nan 8.190 nan 0.000 0.457 418 N N 1.156 119.893 118.700 0.062 0.000 2.800 418 N HA 0.311 5.053 4.740 0.003 0.000 0.240 418 N C -0.436 175.096 175.510 0.036 0.000 1.096 418 N CA -0.231 52.847 53.050 0.048 0.000 0.877 418 N CB 1.173 39.684 38.487 0.041 0.000 1.138 418 N HN 0.854 nan 8.380 nan 0.000 0.509 419 T N 2.882 117.458 114.554 0.037 0.000 2.704 419 T HA 0.019 4.371 4.350 0.003 0.000 0.271 419 T C -1.976 172.718 174.700 -0.012 0.000 1.000 419 T CA -0.151 61.963 62.100 0.023 0.000 1.216 419 T CB -0.077 68.808 68.868 0.028 0.000 0.961 419 T HN 0.200 nan 8.240 nan 0.000 0.515 420 P HA 0.108 nan 4.420 nan 0.000 0.267 420 P C -1.756 175.464 177.300 -0.134 0.000 1.200 420 P CA -1.278 61.785 63.100 -0.061 0.000 0.772 420 P CB 0.215 31.888 31.700 -0.044 0.000 0.855 421 P HA -0.112 nan 4.420 nan 0.000 0.216 421 P C 1.206 178.281 177.300 -0.374 0.000 1.150 421 P CA 1.346 64.318 63.100 -0.214 0.000 0.837 421 P CB -0.028 31.567 31.700 -0.173 0.000 0.786 422 L N -0.858 120.033 121.223 -0.553 0.000 2.068 422 L HA -0.092 4.250 4.340 0.003 0.000 0.204 422 L C 2.495 178.524 176.870 -1.401 0.000 1.076 422 L CA 1.042 55.195 54.840 -1.144 0.000 0.753 422 L CB -1.425 39.769 42.059 -1.442 0.000 0.910 422 L HN -0.105 nan 8.230 nan 0.000 0.439 423 V N -1.235 118.194 119.914 -0.810 0.000 2.370 423 V HA -0.360 3.762 4.120 0.003 0.000 0.252 423 V C 2.482 178.467 176.094 -0.181 0.000 1.068 423 V CA 2.363 64.473 62.300 -0.317 0.000 1.061 423 V CB -0.978 30.864 31.823 0.032 0.000 0.656 423 V HN 0.510 nan 8.190 nan 0.000 0.455 424 K N 0.387 120.666 120.400 -0.202 0.000 2.057 424 K HA -0.106 4.216 4.320 0.003 0.000 0.206 424 K C 2.282 178.791 176.600 -0.152 0.000 1.050 424 K CA 1.892 58.130 56.287 -0.083 0.000 0.935 424 K CB -0.283 32.146 32.500 -0.118 0.000 0.715 424 K HN 0.582 nan 8.250 nan 0.000 0.439 425 L N 0.323 121.322 121.223 -0.373 0.000 2.191 425 L HA -0.128 4.214 4.340 0.003 0.000 0.212 425 L C 1.251 177.972 176.870 -0.248 0.000 1.103 425 L CA 0.876 55.503 54.840 -0.354 0.000 0.769 425 L CB -0.134 41.611 42.059 -0.524 0.000 0.908 425 L HN 0.378 nan 8.230 nan 0.000 0.438 426 W N -0.796 120.248 121.300 -0.426 0.000 3.345 426 W HA 0.144 4.807 4.660 0.005 0.000 0.282 426 W C 0.033 176.171 176.519 -0.634 0.000 1.302 426 W CA -0.414 56.511 57.345 -0.700 0.000 1.724 426 W CB -0.870 27.634 29.460 -1.593 0.000 1.104 426 W HN 0.097 nan 8.180 nan 0.000 0.694 427 Y N 0.000 120.318 120.300 0.030 0.000 2.660 427 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 427 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 427 Y CB 0.000 38.491 38.460 0.051 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758