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 3meq_1_A DATA FIRST_RESID 3 DATA SEQUENCE KTMKAAVVRA FGKPLTIDEV PIPQPGPGQI QVAIQASGVC HTDLHAAEGD DATA SEQUENCE WPVKPNPPFI PGHEGVGFVS AVGSGVKHVK EGDRVGIPWL YTACGHCRHC DATA SEQUENCE LGGWETLCEE QLNTGYSVNG GFAEYVVADP NFVGHLPKNI DFNEIAPVLC DATA SEQUENCE AGVTVYKGLK VTDTKPGDWV VISGIGGLGH MAVQYARAMG LNVAAVDIDD DATA SEQUENCE RKLDLARRLG ATVTVNAKTV ADPAAYIRKE TDGGAQGVLV TAVSPKAFEQ DATA SEQUENCE ALGMVARGGT VSLNGLPPGD FPLSIFNMVL NGVTVRGSIV GTRLDLQESL DATA SEQUENCE DFAADGKVKA TIQTGKLEDI NAIFDDMRQG NIEGRIVMDL T 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.592 176.600 -0.014 0.000 0.988 3 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 3 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 4 T N -0.568 113.990 114.554 0.007 0.000 2.926 4 T HA 0.806 5.150 4.350 -0.011 0.000 0.289 4 T C 0.184 174.922 174.700 0.064 0.000 1.054 4 T CA 0.033 62.148 62.100 0.025 0.000 1.015 4 T CB 1.342 70.223 68.868 0.022 0.000 1.167 4 T HN 1.034 nan 8.240 nan 0.000 0.526 5 M N -0.312 119.339 119.600 0.085 0.000 2.658 5 M HA 0.674 5.148 4.480 -0.011 0.000 0.295 5 M C -1.130 175.213 176.300 0.072 0.000 1.248 5 M CA -1.180 54.195 55.300 0.125 0.000 0.843 5 M CB 1.970 34.712 32.600 0.238 0.000 1.749 5 M HN 0.394 nan 8.290 nan 0.000 0.464 6 K N 1.095 121.526 120.400 0.052 0.000 2.298 6 K HA 0.726 5.040 4.320 -0.011 0.000 0.280 6 K C -0.862 175.752 176.600 0.023 0.000 1.032 6 K CA -0.280 56.019 56.287 0.021 0.000 0.958 6 K CB 1.330 33.828 32.500 -0.003 0.000 0.978 6 K HN 0.761 nan 8.250 nan 0.000 0.472 7 A N 1.355 124.184 122.820 0.016 0.000 2.520 7 A HA 0.656 4.969 4.320 -0.011 0.000 0.298 7 A C -1.445 176.145 177.584 0.011 0.000 1.051 7 A CA -0.824 51.230 52.037 0.028 0.000 0.690 7 A CB 1.691 20.715 19.000 0.040 0.000 1.281 7 A HN 0.674 nan 8.150 nan 0.000 0.402 8 A N 1.357 124.199 122.820 0.036 0.000 2.252 8 A HA 0.615 4.928 4.320 -0.011 0.000 0.309 8 A C -0.501 177.092 177.584 0.015 0.000 1.285 8 A CA -0.308 51.744 52.037 0.026 0.000 0.900 8 A CB 0.021 19.041 19.000 0.033 0.000 1.157 8 A HN 1.296 nan 8.150 nan 0.000 0.536 9 V N 3.881 123.766 119.914 -0.048 0.000 2.448 9 V HA 0.247 4.361 4.120 -0.011 0.000 0.295 9 V C 0.091 176.075 176.094 -0.183 0.000 1.025 9 V CA -0.695 61.527 62.300 -0.129 0.000 0.859 9 V CB 1.633 33.403 31.823 -0.089 0.000 0.988 9 V HN 0.588 nan 8.190 nan 0.000 0.431 10 V N 6.816 126.502 119.914 -0.381 0.000 2.415 10 V HA 0.227 4.341 4.120 -0.011 0.000 0.267 10 V C 1.330 177.269 176.094 -0.259 0.000 1.042 10 V CA -0.029 62.047 62.300 -0.374 0.000 1.000 10 V CB 0.468 31.860 31.823 -0.718 0.000 1.015 10 V HN 0.824 nan 8.190 nan 0.000 0.478 11 R N 3.327 123.729 120.500 -0.163 0.000 2.175 11 R HA 0.456 4.789 4.340 -0.011 0.000 0.202 11 R C 0.481 176.681 176.300 -0.167 0.000 1.018 11 R CA 0.796 56.817 56.100 -0.131 0.000 1.029 11 R CB 0.632 30.881 30.300 -0.085 0.000 0.959 11 R HN 0.685 nan 8.270 nan 0.000 0.480 12 A N 0.807 123.520 122.820 -0.178 0.000 2.547 12 A HA 0.558 4.871 4.320 -0.011 0.000 0.297 12 A C -1.118 176.374 177.584 -0.155 0.000 1.056 12 A CA -0.793 51.119 52.037 -0.208 0.000 0.688 12 A CB 0.719 19.669 19.000 -0.084 0.000 1.282 12 A HN 0.020 nan 8.150 nan 0.000 0.400 13 F N 1.346 121.315 119.950 0.032 0.000 2.563 13 F HA 0.409 4.930 4.527 -0.011 0.000 0.363 13 F C 1.767 177.571 175.800 0.006 0.000 1.123 13 F CA 1.729 59.743 58.000 0.023 0.000 1.307 13 F CB 0.484 39.495 39.000 0.019 0.000 1.115 13 F HN 1.324 nan 8.300 nan 0.000 0.592 14 G N 0.335 109.253 108.800 0.197 0.000 2.189 14 G HA2 -0.238 3.716 3.960 -0.011 0.000 0.267 14 G HA3 -0.238 3.716 3.960 -0.011 0.000 0.267 14 G C 0.179 175.117 174.900 0.063 0.000 0.975 14 G CA 0.463 45.620 45.100 0.095 0.000 0.644 14 G HN 0.917 nan 8.290 nan 0.000 0.537 15 K N 0.199 120.633 120.400 0.058 0.000 2.123 15 K HA 0.844 5.158 4.320 -0.011 0.000 0.248 15 K C -2.136 174.486 176.600 0.037 0.000 0.969 15 K CA -1.158 55.150 56.287 0.034 0.000 0.882 15 K CB 0.141 32.650 32.500 0.015 0.000 1.080 15 K HN 0.154 nan 8.250 nan 0.000 0.441 16 P HA 0.171 nan 4.420 nan 0.000 0.265 16 P C -0.740 176.573 177.300 0.022 0.000 1.193 16 P CA -0.492 62.630 63.100 0.037 0.000 0.765 16 P CB 0.196 31.908 31.700 0.019 0.000 0.823 17 L N 2.552 123.800 121.223 0.041 0.000 2.461 17 L HA 0.242 4.576 4.340 -0.011 0.000 0.272 17 L C 1.204 178.064 176.870 -0.016 0.000 1.197 17 L CA 0.793 55.637 54.840 0.006 0.000 0.836 17 L CB -0.216 41.864 42.059 0.035 0.000 1.105 17 L HN 0.442 nan 8.230 nan 0.000 0.477 18 T N -0.184 114.351 114.554 -0.031 0.000 2.895 18 T HA 0.702 5.045 4.350 -0.011 0.000 0.283 18 T C -0.204 174.475 174.700 -0.034 0.000 1.014 18 T CA -0.728 61.354 62.100 -0.031 0.000 1.037 18 T CB 0.976 69.826 68.868 -0.030 0.000 1.006 18 T HN 0.176 nan 8.240 nan 0.000 0.468 19 I N 3.500 124.050 120.570 -0.035 0.000 2.291 19 I HA 0.346 4.510 4.170 -0.011 0.000 0.290 19 I C -0.136 175.967 176.117 -0.024 0.000 1.050 19 I CA -0.189 61.091 61.300 -0.034 0.000 1.245 19 I CB 0.369 38.342 38.000 -0.045 0.000 1.405 19 I HN 0.600 nan 8.210 nan 0.000 0.478 20 D N 5.396 125.786 120.400 -0.017 0.000 2.350 20 D HA 0.315 4.949 4.640 -0.011 0.000 0.238 20 D C -0.151 176.148 176.300 -0.000 0.000 0.989 20 D CA -0.573 53.421 54.000 -0.010 0.000 0.921 20 D CB 1.672 42.465 40.800 -0.012 0.000 1.297 20 D HN 0.296 nan 8.370 nan 0.000 0.490 21 E N 1.060 121.261 120.200 0.002 0.000 2.089 21 E HA 0.300 4.643 4.350 -0.011 0.000 0.284 21 E C -0.098 176.510 176.600 0.013 0.000 1.023 21 E CA -0.421 55.986 56.400 0.011 0.000 0.819 21 E CB 1.456 31.162 29.700 0.010 0.000 1.076 21 E HN 0.282 nan 8.360 nan 0.000 0.396 22 V N 0.869 120.796 119.914 0.022 0.000 3.019 22 V HA 0.657 4.770 4.120 -0.011 0.000 0.317 22 V C -2.635 173.474 176.094 0.026 0.000 1.094 22 V CA -3.047 59.266 62.300 0.021 0.000 1.000 22 V CB 1.640 33.477 31.823 0.023 0.000 1.060 22 V HN 0.287 nan 8.190 nan 0.000 0.443 23 P HA 0.289 nan 4.420 nan 0.000 0.266 23 P C -0.341 176.969 177.300 0.017 0.000 1.195 23 P CA 0.190 63.297 63.100 0.011 0.000 0.768 23 P CB 0.176 31.879 31.700 0.004 0.000 0.838 24 I N 5.357 125.922 120.570 -0.008 0.000 2.452 24 I HA 0.139 4.302 4.170 -0.011 0.000 0.287 24 I C -1.541 174.555 176.117 -0.036 0.000 1.079 24 I CA -1.956 59.323 61.300 -0.036 0.000 1.387 24 I CB 0.425 38.313 38.000 -0.187 0.000 1.404 24 I HN 0.211 nan 8.210 nan 0.000 0.522 25 P HA 0.077 nan 4.420 nan 0.000 0.271 25 P C -1.190 176.108 177.300 -0.005 0.000 1.216 25 P CA -0.310 62.801 63.100 0.018 0.000 0.776 25 P CB 0.842 32.578 31.700 0.059 0.000 0.881 26 Q N 2.815 122.615 119.800 -0.000 0.000 2.312 26 Q HA 0.418 4.752 4.340 -0.011 0.000 0.263 26 Q C -2.179 173.834 176.000 0.023 0.000 0.995 26 Q CA -1.959 53.840 55.803 -0.006 0.000 0.853 26 Q CB 1.629 30.357 28.738 -0.016 0.000 1.300 26 Q HN 0.425 nan 8.270 nan 0.000 0.448 27 P HA 0.204 nan 4.420 nan 0.000 0.287 27 P C -0.113 177.211 177.300 0.039 0.000 1.281 27 P CA -0.034 63.095 63.100 0.048 0.000 0.781 27 P CB 1.070 32.803 31.700 0.054 0.000 0.903 28 G N 4.232 113.059 108.800 0.044 0.000 2.510 28 G HA2 0.430 4.384 3.960 -0.011 0.000 0.280 28 G HA3 0.430 4.384 3.960 -0.011 0.000 0.280 28 G C -2.610 172.314 174.900 0.040 0.000 1.386 28 G CA -1.673 43.449 45.100 0.037 0.000 1.047 28 G HN 0.306 nan 8.290 nan 0.000 0.527 29 P HA 0.185 nan 4.420 nan 0.000 0.265 29 P C 0.788 178.116 177.300 0.045 0.000 1.193 29 P CA 1.494 64.615 63.100 0.036 0.000 0.765 29 P CB 0.815 32.533 31.700 0.031 0.000 0.823 30 G N 1.428 110.255 108.800 0.045 0.000 2.166 30 G HA2 -0.263 3.690 3.960 -0.011 0.000 0.260 30 G HA3 -0.263 3.690 3.960 -0.011 0.000 0.260 30 G C -0.032 174.905 174.900 0.061 0.000 0.986 30 G CA -0.038 45.094 45.100 0.054 0.000 0.683 30 G HN 0.598 nan 8.290 nan 0.000 0.527 31 Q N -0.692 119.145 119.800 0.061 0.000 2.416 31 Q HA 0.792 5.125 4.340 -0.011 0.000 0.279 31 Q C 0.372 176.413 176.000 0.067 0.000 1.101 31 Q CA -0.792 55.053 55.803 0.070 0.000 0.830 31 Q CB 2.306 31.095 28.738 0.084 0.000 1.402 31 Q HN 0.708 nan 8.270 nan 0.000 0.445 32 I N -2.602 118.012 120.570 0.075 0.000 3.002 32 I HA 0.572 4.735 4.170 -0.011 0.000 0.310 32 I C -1.123 175.053 176.117 0.099 0.000 1.087 32 I CA -1.028 60.321 61.300 0.082 0.000 1.017 32 I CB 2.290 40.340 38.000 0.083 0.000 1.226 32 I HN 0.504 nan 8.210 nan 0.000 0.443 33 Q N 2.550 122.415 119.800 0.109 0.000 2.342 33 Q HA 0.687 5.020 4.340 -0.011 0.000 0.267 33 Q C -1.943 174.161 176.000 0.174 0.000 1.038 33 Q CA -0.804 55.083 55.803 0.141 0.000 0.832 33 Q CB 2.692 31.497 28.738 0.112 0.000 1.323 33 Q HN 0.711 nan 8.270 nan 0.000 0.448 34 V N 1.989 122.024 119.914 0.202 0.000 2.531 34 V HA 0.568 4.681 4.120 -0.011 0.000 0.301 34 V C -0.549 175.641 176.094 0.160 0.000 1.034 34 V CA -0.888 61.511 62.300 0.165 0.000 0.865 34 V CB 1.510 33.393 31.823 0.100 0.000 0.995 34 V HN 0.876 nan 8.190 nan 0.000 0.424 35 A N 6.268 129.152 122.820 0.106 0.000 2.376 35 A HA 0.587 4.900 4.320 -0.011 0.000 0.298 35 A C -0.071 177.379 177.584 -0.222 0.000 1.271 35 A CA -0.313 51.629 52.037 -0.158 0.000 0.926 35 A CB -0.264 18.727 19.000 -0.014 0.000 1.141 35 A HN 0.627 nan 8.150 nan 0.000 0.539 36 I N 2.903 123.297 120.570 -0.293 0.000 2.533 36 I HA 0.056 4.219 4.170 -0.011 0.000 0.284 36 I C 0.869 176.787 176.117 -0.331 0.000 1.109 36 I CA 0.414 61.558 61.300 -0.260 0.000 1.412 36 I CB 0.950 38.853 38.000 -0.161 0.000 1.396 36 I HN 0.720 nan 8.210 nan 0.000 0.543 37 Q N 4.613 124.118 119.800 -0.491 0.000 2.394 37 Q HA 0.364 4.697 4.340 -0.011 0.000 0.218 37 Q C 0.330 176.143 176.000 -0.312 0.000 0.907 37 Q CA 0.468 55.967 55.803 -0.507 0.000 0.919 37 Q CB 0.883 28.997 28.738 -1.040 0.000 1.051 37 Q HN 0.749 nan 8.270 nan 0.000 0.538 38 A N 0.019 122.681 122.820 -0.264 0.000 2.587 38 A HA 0.692 5.005 4.320 -0.011 0.000 0.293 38 A C -1.163 176.386 177.584 -0.058 0.000 1.087 38 A CA -0.469 51.505 52.037 -0.105 0.000 0.692 38 A CB 2.104 21.102 19.000 -0.003 0.000 1.291 38 A HN -0.088 nan 8.150 nan 0.000 0.407 39 S N 0.024 115.706 115.700 -0.031 0.000 2.680 39 S HA 0.549 5.012 4.470 -0.011 0.000 0.262 39 S C 0.012 174.627 174.600 0.025 0.000 1.138 39 S CA 0.161 58.375 58.200 0.023 0.000 1.072 39 S CB 0.470 63.686 63.200 0.026 0.000 1.097 39 S HN 1.834 nan 8.310 nan 0.000 0.468 40 G N 2.378 111.227 108.800 0.082 0.000 2.442 40 G HA2 0.462 4.416 3.960 -0.011 0.000 0.249 40 G HA3 0.462 4.416 3.960 -0.011 0.000 0.249 40 G C -0.419 174.567 174.900 0.143 0.000 1.263 40 G CA -0.231 44.919 45.100 0.083 0.000 0.846 40 G HN 0.692 nan 8.290 nan 0.000 0.555 41 V N 2.223 122.198 119.914 0.101 0.000 2.350 41 V HA 0.294 4.408 4.120 -0.011 0.000 0.276 41 V C 0.377 176.590 176.094 0.198 0.000 1.028 41 V CA -0.919 61.495 62.300 0.189 0.000 0.860 41 V CB 0.667 32.509 31.823 0.031 0.000 0.990 41 V HN 0.883 nan 8.190 nan 0.000 0.453 42 C N 4.008 123.438 119.300 0.217 0.000 2.397 42 C HA 0.472 4.925 4.460 -0.011 0.000 0.343 42 C C 1.817 176.971 174.990 0.274 0.000 1.188 42 C CA -0.344 58.796 59.018 0.203 0.000 1.992 42 C CB 0.996 28.810 27.740 0.123 0.000 2.358 42 C HN 1.067 nan 8.230 nan 0.000 0.518 43 H N 1.245 120.407 119.070 0.154 0.000 2.491 43 H HA -0.039 4.510 4.556 -0.011 0.000 0.290 43 H C 1.813 177.149 175.328 0.012 0.000 1.050 43 H CA 2.155 58.230 56.048 0.046 0.000 1.309 43 H CB 0.482 30.254 29.762 0.017 0.000 1.392 43 H HN 0.816 nan 8.280 nan 0.000 0.554 44 T N 0.231 114.998 114.554 0.354 0.000 2.803 44 T HA -0.158 4.185 4.350 -0.011 0.000 0.269 44 T C 1.310 176.138 174.700 0.215 0.000 1.052 44 T CA 1.438 63.731 62.100 0.321 0.000 1.136 44 T CB -0.178 68.897 68.868 0.345 0.000 0.864 44 T HN 0.512 nan 8.240 nan 0.000 0.467 45 D N 0.857 121.421 120.400 0.273 0.000 2.178 45 D HA -0.059 4.575 4.640 -0.011 0.000 0.201 45 D C 2.047 178.337 176.300 -0.017 0.000 0.980 45 D CA 0.679 54.833 54.000 0.256 0.000 0.842 45 D CB -0.218 40.816 40.800 0.389 0.000 0.948 45 D HN 0.263 nan 8.370 nan 0.000 0.472 46 L N 0.991 122.003 121.223 -0.352 0.000 2.044 46 L HA -0.114 4.219 4.340 -0.011 0.000 0.205 46 L C 2.146 178.721 176.870 -0.492 0.000 1.075 46 L CA 1.723 56.028 54.840 -0.892 0.000 0.747 46 L CB -0.681 40.752 42.059 -1.043 0.000 0.903 46 L HN 0.020 nan 8.230 nan 0.000 0.435 47 H N -0.334 118.557 119.070 -0.299 0.000 2.422 47 H HA -0.025 4.524 4.556 -0.011 0.000 0.298 47 H C 2.074 177.112 175.328 -0.484 0.000 1.098 47 H CA 1.341 57.119 56.048 -0.450 0.000 1.315 47 H CB -0.298 29.002 29.762 -0.771 0.000 1.382 47 H HN 0.532 nan 8.280 nan 0.000 0.523 48 A N 0.658 123.394 122.820 -0.139 0.000 1.935 48 A HA 0.148 4.462 4.320 -0.011 0.000 0.214 48 A C 2.632 180.399 177.584 0.304 0.000 1.178 48 A CA 1.033 53.122 52.037 0.086 0.000 0.640 48 A CB -0.466 18.732 19.000 0.329 0.000 0.825 48 A HN 0.383 nan 8.150 nan 0.000 0.447 49 A N -0.338 122.582 122.820 0.167 0.000 1.969 49 A HA -0.079 4.235 4.320 -0.011 0.000 0.218 49 A C 1.826 179.538 177.584 0.213 0.000 1.169 49 A CA 1.464 53.602 52.037 0.167 0.000 0.635 49 A CB -0.254 18.718 19.000 -0.047 0.000 0.810 49 A HN 0.429 nan 8.150 nan 0.000 0.445 50 E N -1.247 118.970 120.200 0.028 0.000 2.385 50 E HA 0.129 4.473 4.350 -0.011 0.000 0.194 50 E C 1.161 177.684 176.600 -0.129 0.000 1.013 50 E CA 0.645 57.045 56.400 0.000 0.000 0.866 50 E CB -0.139 29.510 29.700 -0.084 0.000 0.832 50 E HN 0.744 nan 8.360 nan 0.000 0.500 51 G N 2.747 111.327 108.800 -0.366 0.000 2.221 51 G HA2 -0.265 3.688 3.960 -0.011 0.000 0.265 51 G HA3 -0.265 3.688 3.960 -0.011 0.000 0.265 51 G C 0.423 175.059 174.900 -0.440 0.000 1.041 51 G CA 0.592 45.115 45.100 -0.962 0.000 0.807 51 G HN 0.164 nan 8.290 nan 0.000 0.502 52 D N -1.072 119.171 120.400 -0.263 0.000 2.178 52 D HA -0.017 4.617 4.640 -0.011 0.000 0.201 52 D C 1.160 177.510 176.300 0.083 0.000 0.980 52 D CA 0.784 54.733 54.000 -0.085 0.000 0.842 52 D CB 0.114 40.907 40.800 -0.012 0.000 0.948 52 D HN 0.551 nan 8.370 nan 0.000 0.472 53 W N 0.043 121.299 121.300 -0.074 0.000 2.375 53 W HA 0.262 4.915 4.660 -0.011 0.000 0.336 53 W C -1.357 175.128 176.519 -0.057 0.000 1.160 53 W CA -2.571 54.735 57.345 -0.065 0.000 1.266 53 W CB -0.522 28.930 29.460 -0.013 0.000 1.195 53 W HN -0.164 nan 8.180 nan 0.000 0.599 54 P HA -0.127 nan 4.420 nan 0.000 0.218 54 P C 0.201 177.555 177.300 0.090 0.000 1.148 54 P CA 1.387 64.529 63.100 0.070 0.000 0.822 54 P CB 0.214 31.922 31.700 0.012 0.000 0.784 55 V N 0.677 120.681 119.914 0.150 0.000 2.347 55 V HA 0.229 4.343 4.120 -0.011 0.000 0.280 55 V C 0.301 176.584 176.094 0.315 0.000 1.021 55 V CA -0.572 61.834 62.300 0.176 0.000 0.847 55 V CB 1.370 33.279 31.823 0.143 0.000 0.990 55 V HN -0.057 nan 8.190 nan 0.000 0.444 56 K N 5.203 125.722 120.400 0.199 0.000 2.221 56 K HA 0.643 4.956 4.320 -0.011 0.000 0.243 56 K C -2.567 174.022 176.600 -0.017 0.000 0.968 56 K CA -1.766 54.590 56.287 0.115 0.000 0.846 56 K CB 1.611 34.106 32.500 -0.007 0.000 1.141 56 K HN 0.375 nan 8.250 nan 0.000 0.434 57 P HA 0.097 nan 4.420 nan 0.000 0.275 57 P C -1.007 176.119 177.300 -0.291 0.000 1.266 57 P CA -0.529 62.139 63.100 -0.719 0.000 0.793 57 P CB 0.433 31.106 31.700 -1.712 0.000 1.074 58 N N 0.748 119.260 118.700 -0.313 0.000 2.800 58 N HA 0.270 5.004 4.740 -0.011 0.000 0.240 58 N C -2.510 172.963 175.510 -0.062 0.000 1.096 58 N CA -1.180 51.798 53.050 -0.120 0.000 0.877 58 N CB 0.170 38.609 38.487 -0.079 0.000 1.138 58 N HN 0.259 nan 8.380 nan 0.000 0.509 59 P HA 0.158 nan 4.420 nan 0.000 0.267 59 P C -2.309 174.987 177.300 -0.007 0.000 1.200 59 P CA -0.650 62.476 63.100 0.042 0.000 0.772 59 P CB -0.055 31.542 31.700 -0.171 0.000 0.855 60 P HA 0.373 nan 4.420 nan 0.000 0.290 60 P C -1.236 176.136 177.300 0.121 0.000 1.276 60 P CA -0.345 62.766 63.100 0.019 0.000 0.808 60 P CB 0.523 32.208 31.700 -0.025 0.000 0.966 61 F N 0.448 120.341 119.950 -0.095 0.000 2.613 61 F HA 0.674 5.194 4.527 -0.011 0.000 0.314 61 F C -1.052 174.721 175.800 -0.046 0.000 1.075 61 F CA -1.590 56.364 58.000 -0.078 0.000 0.945 61 F CB 1.145 40.079 39.000 -0.109 0.000 1.310 61 F HN 0.031 nan 8.300 nan 0.000 0.467 62 I N 3.683 124.231 120.570 -0.037 0.000 2.304 62 I HA 0.356 4.519 4.170 -0.011 0.000 0.291 62 I C -2.210 173.860 176.117 -0.080 0.000 1.018 62 I CA -1.988 59.251 61.300 -0.102 0.000 1.260 62 I CB 1.094 39.105 38.000 0.018 0.000 1.390 62 I HN 0.403 nan 8.210 nan 0.000 0.475 63 P HA 0.311 nan 4.420 nan 0.000 0.293 63 P C -0.230 176.642 177.300 -0.713 0.000 1.298 63 P CA -0.151 62.720 63.100 -0.381 0.000 0.757 63 P CB 0.577 31.910 31.700 -0.612 0.000 1.262 64 G N -0.119 108.277 108.800 -0.673 0.000 3.448 64 G HA2 -0.014 3.939 3.960 -0.011 0.000 0.685 64 G HA3 -0.014 3.939 3.960 -0.011 0.000 0.685 64 G C -0.258 174.688 174.900 0.077 0.000 1.151 64 G CA -0.465 44.385 45.100 -0.417 0.000 1.023 64 G HN 0.909 nan 8.290 nan 0.000 0.499 65 H N 0.411 119.601 119.070 0.199 0.000 2.575 65 H HA 0.428 4.977 4.556 -0.011 0.000 0.256 65 H C 0.152 175.629 175.328 0.248 0.000 1.162 65 H CA 0.021 56.230 56.048 0.268 0.000 0.969 65 H CB 0.803 30.814 29.762 0.415 0.000 1.796 65 H HN 0.547 nan 8.280 nan 0.000 0.607 66 E N 1.195 121.470 120.200 0.125 0.000 3.105 66 E HA 0.203 4.547 4.350 -0.011 0.000 0.198 66 E C 0.252 176.930 176.600 0.131 0.000 0.976 66 E CA -0.508 55.974 56.400 0.136 0.000 1.219 66 E CB 1.099 30.857 29.700 0.096 0.000 1.081 66 E HN 0.492 nan 8.360 nan 0.000 0.464 67 G N 1.471 110.356 108.800 0.141 0.000 2.355 67 G HA2 0.377 4.330 3.960 -0.011 0.000 0.276 67 G HA3 0.377 4.330 3.960 -0.011 0.000 0.276 67 G C 0.138 175.074 174.900 0.059 0.000 1.198 67 G CA -0.203 44.955 45.100 0.096 0.000 0.876 67 G HN 0.072 nan 8.290 nan 0.000 0.478 68 V N 1.123 121.036 119.914 -0.001 0.000 2.823 68 V HA 1.067 5.180 4.120 -0.011 0.000 0.312 68 V C 0.347 176.270 176.094 -0.284 0.000 1.072 68 V CA 0.071 62.362 62.300 -0.015 0.000 0.937 68 V CB 1.439 33.347 31.823 0.141 0.000 1.013 68 V HN 1.476 nan 8.190 nan 0.000 0.430 69 G N 2.090 110.703 108.800 -0.311 0.000 2.393 69 G HA2 0.519 4.473 3.960 -0.011 0.000 0.264 69 G HA3 0.519 4.473 3.960 -0.011 0.000 0.264 69 G C -2.027 172.646 174.900 -0.379 0.000 1.221 69 G CA -0.676 43.990 45.100 -0.724 0.000 0.912 69 G HN 0.666 nan 8.290 nan 0.000 0.483 70 F N 0.671 120.594 119.950 -0.045 0.000 2.469 70 F HA 0.571 5.092 4.527 -0.011 0.000 0.332 70 F C 0.793 176.637 175.800 0.074 0.000 1.103 70 F CA -0.787 57.262 58.000 0.081 0.000 0.979 70 F CB 2.152 41.201 39.000 0.080 0.000 1.137 70 F HN 0.195 nan 8.300 nan 0.000 0.463 71 V N 2.978 123.065 119.914 0.289 0.000 2.509 71 V HA 0.009 4.122 4.120 -0.011 0.000 0.297 71 V C 0.740 176.954 176.094 0.201 0.000 1.014 71 V CA 0.922 63.346 62.300 0.207 0.000 1.127 71 V CB 0.401 32.327 31.823 0.172 0.000 0.925 71 V HN 0.993 nan 8.190 nan 0.000 0.480 72 S N 2.664 118.477 115.700 0.189 0.000 2.524 72 S HA 0.622 5.086 4.470 -0.011 0.000 0.222 72 S C 0.475 175.143 174.600 0.114 0.000 1.040 72 S CA 0.309 58.615 58.200 0.177 0.000 0.915 72 S CB 0.649 64.018 63.200 0.281 0.000 0.831 72 S HN 1.243 nan 8.310 nan 0.000 0.492 73 A N 0.532 123.413 122.820 0.102 0.000 2.604 73 A HA 0.706 5.020 4.320 -0.011 0.000 0.295 73 A C -1.542 176.083 177.584 0.068 0.000 1.067 73 A CA -0.629 51.448 52.037 0.066 0.000 0.683 73 A CB 1.473 20.494 19.000 0.035 0.000 1.281 73 A HN 0.339 nan 8.150 nan 0.000 0.407 74 V N 1.331 121.277 119.914 0.054 0.000 2.487 74 V HA 0.683 4.796 4.120 -0.011 0.000 0.298 74 V C 0.955 177.073 176.094 0.040 0.000 1.028 74 V CA 0.049 62.381 62.300 0.053 0.000 0.860 74 V CB 1.611 33.465 31.823 0.052 0.000 0.991 74 V HN 1.388 nan 8.190 nan 0.000 0.427 75 G N 2.747 111.572 108.800 0.042 0.000 2.580 75 G HA2 0.416 4.369 3.960 -0.011 0.000 0.278 75 G HA3 0.416 4.369 3.960 -0.011 0.000 0.278 75 G C 0.106 175.024 174.900 0.029 0.000 1.212 75 G CA -0.398 44.723 45.100 0.035 0.000 0.939 75 G HN 0.709 nan 8.290 nan 0.000 0.513 76 S N -0.912 114.803 115.700 0.024 0.000 2.560 76 S HA 0.388 4.851 4.470 -0.011 0.000 0.284 76 S C 1.525 176.136 174.600 0.018 0.000 1.327 76 S CA 0.722 58.933 58.200 0.018 0.000 1.055 76 S CB 0.950 64.160 63.200 0.016 0.000 0.868 76 S HN 1.999 nan 8.310 nan 0.000 0.506 77 G N 0.978 109.784 108.800 0.010 0.000 2.212 77 G HA2 -0.271 3.683 3.960 -0.011 0.000 0.266 77 G HA3 -0.271 3.683 3.960 -0.011 0.000 0.266 77 G C 0.171 175.073 174.900 0.003 0.000 0.978 77 G CA 0.123 45.227 45.100 0.006 0.000 0.632 77 G HN 0.756 nan 8.290 nan 0.000 0.537 78 V N 1.484 121.405 119.914 0.012 0.000 2.572 78 V HA 0.348 4.462 4.120 -0.011 0.000 0.291 78 V C 0.797 176.883 176.094 -0.013 0.000 1.039 78 V CA 0.357 62.667 62.300 0.017 0.000 1.055 78 V CB 1.284 33.130 31.823 0.039 0.000 0.969 78 V HN 0.351 nan 8.190 nan 0.000 0.482 79 K N 3.999 124.379 120.400 -0.034 0.000 2.123 79 K HA 0.502 4.815 4.320 -0.011 0.000 0.259 79 K C 0.436 176.992 176.600 -0.073 0.000 0.960 79 K CA -0.702 55.493 56.287 -0.154 0.000 0.872 79 K CB 1.006 33.359 32.500 -0.245 0.000 1.079 79 K HN 0.820 nan 8.250 nan 0.000 0.440 80 H N -1.752 117.330 119.070 0.021 0.000 4.923 80 H HA -0.202 4.348 4.556 -0.010 0.000 0.073 80 H C 0.128 175.476 175.328 0.035 0.000 0.574 80 H CA 1.375 57.431 56.048 0.014 0.000 1.046 80 H CB -1.374 28.382 29.762 -0.010 0.000 0.465 80 H HN 0.312 nan 8.280 nan 0.000 0.757 81 V N 5.209 125.226 119.914 0.172 0.000 2.585 81 V HA 0.187 4.301 4.120 -0.011 0.000 0.296 81 V C 0.894 177.056 176.094 0.115 0.000 1.035 81 V CA 0.904 63.298 62.300 0.157 0.000 1.084 81 V CB 1.193 33.115 31.823 0.166 0.000 0.953 81 V HN 0.373 nan 8.190 nan 0.000 0.483 82 K N 2.945 123.416 120.400 0.117 0.000 2.444 82 K HA 0.630 4.944 4.320 -0.011 0.000 0.252 82 K C -0.745 175.920 176.600 0.108 0.000 0.993 82 K CA -1.051 55.293 56.287 0.095 0.000 0.847 82 K CB 1.995 34.541 32.500 0.077 0.000 1.340 82 K HN 0.477 nan 8.250 nan 0.000 0.446 83 E N 0.014 120.267 120.200 0.089 0.000 2.502 83 E HA 0.112 4.456 4.350 -0.011 0.000 0.261 83 E C 0.743 177.403 176.600 0.099 0.000 0.974 83 E CA 1.680 58.137 56.400 0.094 0.000 0.936 83 E CB 0.186 29.924 29.700 0.063 0.000 0.926 83 E HN 0.900 nan 8.360 nan 0.000 0.459 84 G N 2.813 111.695 108.800 0.136 0.000 2.234 84 G HA2 -0.241 3.713 3.960 -0.011 0.000 0.235 84 G HA3 -0.241 3.713 3.960 -0.011 0.000 0.235 84 G C -0.126 174.960 174.900 0.310 0.000 0.997 84 G CA -0.046 45.137 45.100 0.138 0.000 0.623 84 G HN 0.580 nan 8.290 nan 0.000 0.514 85 D N 0.502 121.056 120.400 0.258 0.000 2.443 85 D HA 0.338 4.972 4.640 -0.011 0.000 0.239 85 D C 0.842 177.332 176.300 0.316 0.000 1.136 85 D CA 0.133 54.290 54.000 0.261 0.000 0.879 85 D CB 0.549 41.479 40.800 0.217 0.000 1.195 85 D HN 0.387 nan 8.370 nan 0.000 0.443 86 R N 1.701 122.359 120.500 0.263 0.000 2.204 86 R HA 0.388 4.722 4.340 -0.011 0.000 0.341 86 R C -0.698 175.685 176.300 0.139 0.000 1.035 86 R CA -0.502 55.715 56.100 0.196 0.000 0.887 86 R CB 0.183 30.554 30.300 0.117 0.000 1.114 86 R HN 0.313 nan 8.270 nan 0.000 0.473 87 V N 0.352 120.328 119.914 0.103 0.000 3.130 87 V HA 0.942 5.055 4.120 -0.011 0.000 0.310 87 V C -0.367 175.746 176.094 0.032 0.000 1.158 87 V CA -0.823 61.489 62.300 0.020 0.000 1.029 87 V CB 2.039 33.843 31.823 -0.032 0.000 1.057 87 V HN 0.704 nan 8.190 nan 0.000 0.436 88 G N 1.259 110.064 108.800 0.009 0.000 2.571 88 G HA2 0.729 4.682 3.960 -0.011 0.000 0.304 88 G HA3 0.729 4.682 3.960 -0.011 0.000 0.304 88 G C -1.615 173.319 174.900 0.057 0.000 1.314 88 G CA -0.813 44.318 45.100 0.052 0.000 0.975 88 G HN 0.796 nan 8.290 nan 0.000 0.485 89 I N 3.078 123.712 120.570 0.106 0.000 2.371 89 I HA 0.342 4.506 4.170 -0.011 0.000 0.282 89 I C -2.009 174.236 176.117 0.214 0.000 1.031 89 I CA -2.058 59.326 61.300 0.139 0.000 1.180 89 I CB 1.921 40.021 38.000 0.167 0.000 1.336 89 I HN 0.235 nan 8.210 nan 0.000 0.467 90 P HA 0.006 nan 4.420 nan 0.000 0.297 90 P C 0.895 178.416 177.300 0.368 0.000 1.307 90 P CA -0.550 62.734 63.100 0.307 0.000 0.773 90 P CB 1.083 32.935 31.700 0.254 0.000 1.265 91 W N 0.689 122.093 121.300 0.174 0.000 2.304 91 W HA -0.168 4.486 4.660 -0.011 0.000 0.315 91 W C 0.387 176.944 176.519 0.063 0.000 1.233 91 W CA 0.784 58.138 57.345 0.014 0.000 1.261 91 W CB -0.513 28.859 29.460 -0.145 0.000 1.150 91 W HN 0.090 nan 8.180 nan 0.000 0.494 92 L N 2.056 123.374 121.223 0.159 0.000 2.462 92 L HA -0.034 4.300 4.340 -0.011 0.000 0.283 92 L C 0.763 177.638 176.870 0.007 0.000 1.166 92 L CA 0.162 55.009 54.840 0.011 0.000 0.964 92 L CB -0.386 41.764 42.059 0.152 0.000 1.294 92 L HN 0.133 nan 8.230 nan 0.000 0.449 93 Y N 3.296 123.465 120.300 -0.219 0.000 2.200 93 Y HA 0.013 4.557 4.550 -0.011 0.000 0.290 93 Y C 1.062 176.758 175.900 -0.340 0.000 1.137 93 Y CA 1.386 59.382 58.100 -0.172 0.000 1.163 93 Y CB 0.385 38.736 38.460 -0.182 0.000 0.988 93 Y HN 0.620 nan 8.280 nan 0.000 0.518 94 T N -0.943 113.291 114.554 -0.532 0.000 2.775 94 T HA 0.668 5.011 4.350 -0.011 0.000 0.320 94 T C -1.975 172.168 174.700 -0.927 0.000 1.597 94 T CA -0.249 61.147 62.100 -1.174 0.000 1.022 94 T CB 0.885 69.482 68.868 -0.451 0.000 1.485 94 T HN 0.353 nan 8.240 nan 0.000 0.494 95 A N 0.109 122.362 122.820 -0.945 0.000 2.593 95 A HA 0.624 4.937 4.320 -0.011 0.000 0.290 95 A C 1.562 179.095 177.584 -0.085 0.000 1.126 95 A CA -0.045 51.814 52.037 -0.297 0.000 0.695 95 A CB 0.166 19.125 19.000 -0.069 0.000 1.290 95 A HN 1.573 nan 8.150 nan 0.000 0.414 96 C N -1.421 117.839 119.300 -0.068 0.000 2.450 96 C HA 0.469 4.922 4.460 -0.011 0.000 0.279 96 C C 2.049 177.020 174.990 -0.033 0.000 1.335 96 C CA 1.019 59.972 59.018 -0.109 0.000 1.749 96 C CB -0.806 26.720 27.740 -0.357 0.000 1.963 96 C HN 2.665 nan 8.230 nan 0.000 0.501 97 G N 1.009 109.820 108.800 0.018 0.000 2.225 97 G HA2 -0.301 3.653 3.960 -0.011 0.000 0.254 97 G HA3 -0.301 3.653 3.960 -0.011 0.000 0.254 97 G C 0.537 175.494 174.900 0.096 0.000 0.988 97 G CA 1.300 46.462 45.100 0.103 0.000 0.625 97 G HN 1.142 nan 8.290 nan 0.000 0.527 98 H N -1.384 117.733 119.070 0.078 0.000 3.440 98 H HA 0.509 5.058 4.556 -0.011 0.000 0.259 98 H C 1.656 177.007 175.328 0.038 0.000 1.120 98 H CA 0.368 56.448 56.048 0.053 0.000 1.191 98 H CB -0.850 28.937 29.762 0.042 0.000 1.537 98 H HN 0.924 nan 8.280 nan 0.000 0.547 99 C N 1.659 120.885 119.300 -0.123 0.000 2.553 99 C HA 0.344 4.797 4.460 -0.011 0.000 0.345 99 C C 2.245 177.217 174.990 -0.030 0.000 1.369 99 C CA -0.296 58.691 59.018 -0.051 0.000 2.447 99 C CB 1.521 29.201 27.740 -0.101 0.000 2.358 99 C HN 0.841 nan 8.230 nan 0.000 0.676 100 R N -0.055 120.380 120.500 -0.108 0.000 2.189 100 R HA -0.074 4.260 4.340 -0.011 0.000 0.223 100 R C 1.703 177.988 176.300 -0.024 0.000 1.092 100 R CA 1.558 57.606 56.100 -0.087 0.000 0.989 100 R CB -0.671 29.553 30.300 -0.127 0.000 0.876 100 R HN 0.869 nan 8.270 nan 0.000 0.457 101 H N 0.689 119.806 119.070 0.078 0.000 2.326 101 H HA -0.021 4.528 4.556 -0.011 0.000 0.301 101 H C 2.219 177.640 175.328 0.156 0.000 1.081 101 H CA 1.291 57.421 56.048 0.137 0.000 1.334 101 H CB -0.457 29.371 29.762 0.110 0.000 1.385 101 H HN 0.250 nan 8.280 nan 0.000 0.504 102 C N 0.790 120.214 119.300 0.208 0.000 2.446 102 C HA -0.052 4.402 4.460 -0.011 0.000 0.277 102 C C 3.058 178.122 174.990 0.123 0.000 1.275 102 C CA 0.399 59.508 59.018 0.152 0.000 1.727 102 C CB -1.071 26.727 27.740 0.096 0.000 2.010 102 C HN 0.399 nan 8.230 nan 0.000 0.486 103 L N 0.428 121.713 121.223 0.103 0.000 2.201 103 L HA 0.012 4.345 4.340 -0.011 0.000 0.212 103 L C 2.293 179.222 176.870 0.097 0.000 1.105 103 L CA 1.539 56.431 54.840 0.087 0.000 0.775 103 L CB -0.707 41.395 42.059 0.073 0.000 0.913 103 L HN 0.497 nan 8.230 nan 0.000 0.440 104 G N -1.379 107.508 108.800 0.144 0.000 3.523 104 G HA2 0.356 4.310 3.960 -0.011 0.000 0.270 104 G HA3 0.356 4.310 3.960 -0.011 0.000 0.270 104 G C 1.074 176.090 174.900 0.194 0.000 1.134 104 G CA 0.311 45.518 45.100 0.178 0.000 0.825 104 G HN 0.408 nan 8.290 nan 0.000 0.534 105 G N -1.190 107.665 108.800 0.091 0.000 2.147 105 G HA2 -0.277 3.677 3.960 -0.011 0.000 0.244 105 G HA3 -0.277 3.677 3.960 -0.011 0.000 0.244 105 G C 0.137 174.870 174.900 -0.279 0.000 1.005 105 G CA 0.097 45.144 45.100 -0.088 0.000 0.713 105 G HN 0.441 nan 8.290 nan 0.000 0.515 106 W N 0.634 121.982 121.300 0.080 0.000 1.340 106 W HA 0.395 5.049 4.660 -0.010 0.000 0.301 106 W C 1.443 178.009 176.519 0.078 0.000 0.834 106 W CA -0.013 57.372 57.345 0.067 0.000 2.473 106 W CB 0.204 29.705 29.460 0.068 0.000 1.837 106 W HN 0.454 nan 8.180 nan 0.000 0.528 107 E N -1.072 119.256 120.200 0.214 0.000 2.333 107 E HA -0.200 4.143 4.350 -0.011 0.000 0.198 107 E C 1.701 178.408 176.600 0.178 0.000 1.007 107 E CA 1.781 58.305 56.400 0.207 0.000 0.845 107 E CB -0.388 29.447 29.700 0.224 0.000 0.766 107 E HN 0.253 nan 8.360 nan 0.000 0.507 108 T N -0.256 114.406 114.554 0.180 0.000 2.977 108 T HA -0.039 4.304 4.350 -0.011 0.000 0.271 108 T C 1.785 176.547 174.700 0.104 0.000 1.105 108 T CA 0.649 62.845 62.100 0.160 0.000 1.116 108 T CB -0.259 68.716 68.868 0.179 0.000 0.878 108 T HN 0.195 nan 8.240 nan 0.000 0.509 109 L N 0.475 121.733 121.223 0.059 0.000 2.592 109 L HA 0.324 4.658 4.340 -0.011 0.000 0.227 109 L C 1.548 178.352 176.870 -0.109 0.000 1.127 109 L CA -0.659 54.088 54.840 -0.155 0.000 0.884 109 L CB -0.300 41.442 42.059 -0.528 0.000 1.065 109 L HN 0.360 nan 8.230 nan 0.000 0.457 110 C N 1.884 121.212 119.300 0.046 0.000 2.590 110 C HA -0.039 4.415 4.460 -0.011 0.000 0.411 110 C C 1.977 176.993 174.990 0.043 0.000 1.420 110 C CA -0.261 58.815 59.018 0.097 0.000 1.643 110 C CB 0.083 27.859 27.740 0.059 0.000 2.528 110 C HN 0.446 nan 8.230 nan 0.000 0.606 111 E N 2.567 122.810 120.200 0.072 0.000 2.418 111 E HA -0.082 4.262 4.350 -0.011 0.000 0.197 111 E C 1.162 177.762 176.600 -0.000 0.000 1.026 111 E CA 0.975 57.395 56.400 0.032 0.000 0.862 111 E CB 0.131 29.862 29.700 0.052 0.000 0.799 111 E HN 0.808 nan 8.360 nan 0.000 0.518 112 E N 1.222 121.413 120.200 -0.016 0.000 2.501 112 E HA 0.010 4.354 4.350 -0.011 0.000 0.200 112 E C 0.418 176.980 176.600 -0.064 0.000 1.016 112 E CA -0.229 56.151 56.400 -0.033 0.000 0.921 112 E CB 0.329 30.011 29.700 -0.031 0.000 1.034 112 E HN 0.315 nan 8.360 nan 0.000 0.468 113 Q N 0.736 120.488 119.800 -0.080 0.000 2.474 113 Q HA 0.226 4.560 4.340 -0.011 0.000 0.256 113 Q C -0.282 175.628 176.000 -0.149 0.000 1.048 113 Q CA 0.303 56.025 55.803 -0.135 0.000 0.922 113 Q CB 0.887 29.544 28.738 -0.136 0.000 1.288 113 Q HN 0.062 nan 8.270 nan 0.000 0.484 114 L N 1.222 122.342 121.223 -0.173 0.000 2.333 114 L HA 0.486 4.819 4.340 -0.011 0.000 0.269 114 L C -0.845 175.837 176.870 -0.314 0.000 1.010 114 L CA -0.959 53.758 54.840 -0.204 0.000 0.818 114 L CB 2.154 44.115 42.059 -0.163 0.000 1.306 114 L HN 0.770 nan 8.230 nan 0.000 0.430 115 N N -0.303 118.117 118.700 -0.467 0.000 2.442 115 N HA 0.317 5.051 4.740 -0.011 0.000 0.274 115 N C -1.162 174.055 175.510 -0.489 0.000 1.002 115 N CA -0.580 51.972 53.050 -0.830 0.000 0.910 115 N CB 1.816 39.315 38.487 -1.647 0.000 1.244 115 N HN 0.484 nan 8.380 nan 0.000 0.492 116 T N 1.165 115.575 114.554 -0.241 0.000 2.867 116 T HA 0.248 4.591 4.350 -0.011 0.000 0.297 116 T C 1.409 176.216 174.700 0.177 0.000 0.989 116 T CA 0.787 62.912 62.100 0.043 0.000 1.159 116 T CB 0.369 69.399 68.868 0.269 0.000 0.928 116 T HN 0.840 nan 8.240 nan 0.000 0.538 117 G N 1.657 110.559 108.800 0.170 0.000 2.160 117 G HA2 -0.308 3.646 3.960 -0.011 0.000 0.251 117 G HA3 -0.308 3.646 3.960 -0.011 0.000 0.251 117 G C 0.046 175.195 174.900 0.414 0.000 1.008 117 G CA 0.811 46.081 45.100 0.285 0.000 0.724 117 G HN 0.826 nan 8.290 nan 0.000 0.514 118 Y N -0.686 119.627 120.300 0.023 0.000 3.341 118 Y HA 0.209 4.753 4.550 -0.010 0.000 0.179 118 Y C 2.307 178.031 175.900 -0.292 0.000 0.929 118 Y CA 1.358 59.367 58.100 -0.152 0.000 1.758 118 Y CB -0.194 38.245 38.460 -0.036 0.000 1.446 118 Y HN 0.480 nan 8.280 nan 0.000 0.337 119 S N 0.082 115.755 115.700 -0.046 0.000 2.517 119 S HA 0.313 4.777 4.470 -0.011 0.000 0.214 119 S C -0.029 174.463 174.600 -0.179 0.000 0.991 119 S CA 0.373 58.498 58.200 -0.124 0.000 0.906 119 S CB -0.127 63.016 63.200 -0.095 0.000 0.789 119 S HN 0.272 nan 8.310 nan 0.000 0.513 120 V N -1.163 118.620 119.914 -0.218 0.000 3.040 120 V HA 0.591 4.704 4.120 -0.011 0.000 0.312 120 V C -1.044 174.982 176.094 -0.114 0.000 1.115 120 V CA -1.473 60.677 62.300 -0.249 0.000 0.998 120 V CB 1.159 32.640 31.823 -0.570 0.000 1.042 120 V HN 0.037 nan 8.190 nan 0.000 0.433 121 N N 1.589 120.254 118.700 -0.059 0.000 2.458 121 N HA 0.403 5.136 4.740 -0.011 0.000 0.258 121 N C 0.327 175.864 175.510 0.046 0.000 1.219 121 N CA 1.043 54.113 53.050 0.033 0.000 0.902 121 N CB 1.490 40.000 38.487 0.038 0.000 1.076 121 N HN 1.148 nan 8.380 nan 0.000 0.455 122 G N -0.036 108.817 108.800 0.088 0.000 3.008 122 G HA2 0.466 4.419 3.960 -0.011 0.000 0.181 122 G HA3 0.466 4.419 3.960 -0.011 0.000 0.181 122 G C 0.607 175.582 174.900 0.124 0.000 1.309 122 G CA -0.283 44.886 45.100 0.114 0.000 1.009 122 G HN 0.466 nan 8.290 nan 0.000 0.584 123 G N -0.801 108.088 108.800 0.149 0.000 3.371 123 G HA2 0.272 4.226 3.960 -0.011 0.000 0.248 123 G HA3 0.272 4.226 3.960 -0.011 0.000 0.248 123 G C -0.158 174.921 174.900 0.299 0.000 1.161 123 G CA -0.235 44.975 45.100 0.185 0.000 0.796 123 G HN 0.200 nan 8.290 nan 0.000 0.539 124 F N 2.175 122.134 119.950 0.014 0.000 2.705 124 F HA 0.643 5.163 4.527 -0.011 0.000 0.355 124 F C 0.783 176.562 175.800 -0.036 0.000 1.172 124 F CA -1.188 56.793 58.000 -0.031 0.000 1.332 124 F CB -0.619 38.355 39.000 -0.044 0.000 1.621 124 F HN 0.221 nan 8.300 nan 0.000 0.605 125 A N -0.305 122.587 122.820 0.120 0.000 2.567 125 A HA 0.453 4.767 4.320 -0.011 0.000 0.291 125 A C 0.718 178.294 177.584 -0.012 0.000 1.048 125 A CA -0.671 51.402 52.037 0.060 0.000 0.661 125 A CB 0.747 19.804 19.000 0.095 0.000 1.288 125 A HN 0.253 nan 8.150 nan 0.000 0.424 126 E N -0.705 119.468 120.200 -0.046 0.000 2.208 126 E HA -0.013 4.331 4.350 -0.011 0.000 0.193 126 E C -0.752 175.547 176.600 -0.503 0.000 0.988 126 E CA 1.353 57.606 56.400 -0.246 0.000 0.828 126 E CB 0.014 29.578 29.700 -0.228 0.000 0.763 126 E HN 0.551 nan 8.360 nan 0.000 0.478 127 Y N -0.781 119.537 120.300 0.030 0.000 2.477 127 Y HA 0.420 4.963 4.550 -0.011 0.000 0.347 127 Y C -0.404 175.530 175.900 0.056 0.000 0.981 127 Y CA -1.072 57.052 58.100 0.041 0.000 1.033 127 Y CB 1.870 40.354 38.460 0.040 0.000 1.245 127 Y HN -0.347 nan 8.280 nan 0.000 0.455 128 V N 3.045 123.095 119.914 0.226 0.000 2.735 128 V HA 0.490 4.603 4.120 -0.011 0.000 0.310 128 V C -0.787 175.423 176.094 0.193 0.000 1.061 128 V CA -1.020 61.393 62.300 0.188 0.000 0.913 128 V CB 2.128 34.052 31.823 0.168 0.000 1.005 128 V HN 0.520 nan 8.190 nan 0.000 0.428 129 V N 3.462 123.488 119.914 0.186 0.000 2.407 129 V HA 0.839 4.953 4.120 -0.011 0.000 0.278 129 V C 0.403 176.665 176.094 0.279 0.000 1.037 129 V CA 0.035 62.447 62.300 0.186 0.000 0.900 129 V CB 1.321 33.232 31.823 0.147 0.000 0.983 129 V HN 1.092 nan 8.190 nan 0.000 0.459 130 A N 3.543 126.479 122.820 0.194 0.000 2.479 130 A HA 0.691 5.004 4.320 -0.011 0.000 0.296 130 A C -0.966 176.575 177.584 -0.072 0.000 1.121 130 A CA -0.636 51.437 52.037 0.061 0.000 0.743 130 A CB 1.596 20.607 19.000 0.019 0.000 1.323 130 A HN 0.680 nan 8.150 nan 0.000 0.415 131 D N 1.377 121.553 120.400 -0.375 0.000 2.339 131 D HA 0.312 4.945 4.640 -0.011 0.000 0.241 131 D C -1.502 174.773 176.300 -0.042 0.000 1.183 131 D CA -1.831 52.066 54.000 -0.171 0.000 0.859 131 D CB 1.335 41.984 40.800 -0.250 0.000 1.067 131 D HN 0.161 nan 8.370 nan 0.000 0.484 132 P HA -0.090 nan 4.420 nan 0.000 0.226 132 P C 0.719 178.055 177.300 0.061 0.000 1.153 132 P CA 0.403 63.533 63.100 0.049 0.000 0.777 132 P CB 0.489 32.237 31.700 0.079 0.000 0.794 133 N N -0.684 118.060 118.700 0.073 0.000 2.453 133 N HA -0.063 4.670 4.740 -0.011 0.000 0.183 133 N C 0.909 176.248 175.510 -0.285 0.000 1.041 133 N CA 0.995 54.017 53.050 -0.046 0.000 0.900 133 N CB -0.433 38.047 38.487 -0.013 0.000 0.961 133 N HN 0.301 nan 8.380 nan 0.000 0.443 134 F N -0.272 119.642 119.950 -0.060 0.000 2.746 134 F HA 0.166 4.686 4.527 -0.010 0.000 0.320 134 F C 0.730 176.480 175.800 -0.083 0.000 1.097 134 F CA -0.565 57.393 58.000 -0.069 0.000 1.195 134 F CB 0.299 39.231 39.000 -0.114 0.000 1.056 134 F HN -0.271 nan 8.300 nan 0.000 0.562 135 V N -0.288 119.619 119.914 -0.013 0.000 2.924 135 V HA 0.632 4.746 4.120 -0.011 0.000 0.305 135 V C 0.738 176.716 176.094 -0.194 0.000 1.073 135 V CA -0.628 61.612 62.300 -0.100 0.000 1.098 135 V CB 0.368 32.095 31.823 -0.161 0.000 1.000 135 V HN 0.154 nan 8.190 nan 0.000 0.484 136 G N 2.209 110.936 108.800 -0.123 0.000 2.415 136 G HA2 0.381 4.334 3.960 -0.011 0.000 0.269 136 G HA3 0.381 4.334 3.960 -0.011 0.000 0.269 136 G C -0.326 174.432 174.900 -0.237 0.000 1.209 136 G CA -0.478 44.561 45.100 -0.101 0.000 0.835 136 G HN 0.912 nan 8.290 nan 0.000 0.534 137 H N 2.126 121.219 119.070 0.037 0.000 2.556 137 H HA 0.241 4.790 4.556 -0.011 0.000 0.310 137 H C 0.011 175.355 175.328 0.026 0.000 1.057 137 H CA -0.175 55.893 56.048 0.033 0.000 1.264 137 H CB 1.449 31.221 29.762 0.016 0.000 1.404 137 H HN 0.189 nan 8.280 nan 0.000 0.462 138 L N 5.704 126.988 121.223 0.101 0.000 2.334 138 L HA 0.287 4.621 4.340 -0.011 0.000 0.277 138 L C -1.852 175.027 176.870 0.015 0.000 1.075 138 L CA -2.065 52.802 54.840 0.043 0.000 0.804 138 L CB 1.073 43.143 42.059 0.019 0.000 1.174 138 L HN 0.373 nan 8.230 nan 0.000 0.438 139 P HA 0.082 nan 4.420 nan 0.000 0.267 139 P C -0.270 176.989 177.300 -0.069 0.000 1.205 139 P CA -0.209 62.874 63.100 -0.028 0.000 0.765 139 P CB 0.881 32.562 31.700 -0.031 0.000 0.828 140 K N 2.172 122.540 120.400 -0.054 0.000 2.283 140 K HA -0.107 4.207 4.320 -0.011 0.000 0.202 140 K C 1.517 178.061 176.600 -0.093 0.000 1.048 140 K CA 1.172 57.415 56.287 -0.074 0.000 0.948 140 K CB -0.159 32.327 32.500 -0.024 0.000 0.742 140 K HN 0.543 nan 8.250 nan 0.000 0.458 141 N N 0.682 119.338 118.700 -0.073 0.000 2.461 141 N HA -0.064 4.669 4.740 -0.011 0.000 0.188 141 N C 0.011 175.473 175.510 -0.080 0.000 1.134 141 N CA 0.483 53.494 53.050 -0.065 0.000 0.878 141 N CB 0.242 38.701 38.487 -0.046 0.000 0.972 141 N HN 0.020 nan 8.380 nan 0.000 0.456 142 I N 1.817 122.321 120.570 -0.109 0.000 2.378 142 I HA 0.222 4.386 4.170 -0.011 0.000 0.291 142 I C -0.224 175.785 176.117 -0.181 0.000 0.992 142 I CA -1.046 60.189 61.300 -0.107 0.000 1.154 142 I CB 1.257 39.213 38.000 -0.073 0.000 1.315 142 I HN -0.179 nan 8.210 nan 0.000 0.448 143 D N 5.099 125.421 120.400 -0.131 0.000 2.506 143 D HA -0.028 4.606 4.640 -0.011 0.000 0.234 143 D C 1.186 177.419 176.300 -0.113 0.000 1.143 143 D CA 0.420 54.339 54.000 -0.135 0.000 0.871 143 D CB 0.832 41.616 40.800 -0.028 0.000 1.190 143 D HN 0.326 nan 8.370 nan 0.000 0.459 144 F N 1.112 121.035 119.950 -0.046 0.000 2.095 144 F HA -0.241 4.281 4.527 -0.009 0.000 0.298 144 F C 2.216 177.995 175.800 -0.034 0.000 1.104 144 F CA 0.852 58.813 58.000 -0.065 0.000 1.232 144 F CB -0.138 38.799 39.000 -0.106 0.000 0.987 144 F HN 0.291 nan 8.300 nan 0.000 0.475 145 N N 0.188 118.991 118.700 0.171 0.000 2.149 145 N HA -0.197 4.536 4.740 -0.011 0.000 0.188 145 N C 1.728 177.282 175.510 0.073 0.000 1.019 145 N CA 1.335 54.440 53.050 0.092 0.000 0.857 145 N CB -0.488 38.035 38.487 0.060 0.000 0.997 145 N HN 0.429 nan 8.380 nan 0.000 0.426 146 E N -0.073 120.162 120.200 0.058 0.000 2.112 146 E HA -0.016 4.327 4.350 -0.011 0.000 0.190 146 E C 1.696 178.331 176.600 0.057 0.000 0.979 146 E CA 0.273 56.702 56.400 0.048 0.000 0.814 146 E CB 0.052 29.765 29.700 0.022 0.000 0.762 146 E HN 0.104 nan 8.360 nan 0.000 0.460 147 I N 0.532 121.133 120.570 0.052 0.000 2.617 147 I HA -0.079 4.085 4.170 -0.011 0.000 0.256 147 I C 1.961 178.134 176.117 0.093 0.000 1.167 147 I CA 0.805 62.140 61.300 0.058 0.000 1.469 147 I CB -0.202 37.812 38.000 0.025 0.000 1.098 147 I HN 0.083 nan 8.210 nan 0.000 0.436 148 A N 1.456 124.341 122.820 0.108 0.000 1.903 148 A HA -0.164 4.150 4.320 -0.011 0.000 0.219 148 A C -0.007 177.647 177.584 0.117 0.000 1.191 148 A CA 2.200 54.304 52.037 0.113 0.000 0.638 148 A CB -2.222 16.836 19.000 0.098 0.000 0.823 148 A HN 0.359 nan 8.150 nan 0.000 0.451 149 P HA -0.052 nan 4.420 nan 0.000 0.222 149 P C 1.367 178.752 177.300 0.140 0.000 1.147 149 P CA 0.879 64.061 63.100 0.136 0.000 0.790 149 P CB -0.123 31.671 31.700 0.155 0.000 0.780 150 V N -0.310 119.684 119.914 0.133 0.000 2.594 150 V HA -0.192 3.922 4.120 -0.011 0.000 0.253 150 V C 2.245 178.419 176.094 0.134 0.000 1.069 150 V CA 1.313 63.697 62.300 0.141 0.000 1.082 150 V CB -1.130 30.773 31.823 0.134 0.000 0.680 150 V HN 0.128 nan 8.190 nan 0.000 0.469 151 L N -1.398 119.910 121.223 0.142 0.000 2.362 151 L HA -0.139 4.194 4.340 -0.011 0.000 0.219 151 L C 2.043 179.038 176.870 0.209 0.000 1.134 151 L CA 1.897 56.836 54.840 0.165 0.000 0.807 151 L CB -0.902 41.259 42.059 0.170 0.000 0.927 151 L HN 0.608 nan 8.230 nan 0.000 0.447 152 C N -2.407 117.015 119.300 0.204 0.000 2.947 152 C HA 0.349 4.802 4.460 -0.011 0.000 0.453 152 C C 2.839 177.918 174.990 0.149 0.000 1.467 152 C CA 0.505 59.657 59.018 0.225 0.000 2.442 152 C CB -0.340 27.617 27.740 0.362 0.000 2.794 152 C HN 0.416 nan 8.230 nan 0.000 0.543 153 A N 1.017 123.925 122.820 0.147 0.000 1.883 153 A HA 0.055 4.369 4.320 -0.011 0.000 0.217 153 A C 2.236 179.868 177.584 0.080 0.000 1.186 153 A CA 2.742 54.850 52.037 0.120 0.000 0.624 153 A CB -1.540 17.548 19.000 0.148 0.000 0.822 153 A HN 0.828 nan 8.150 nan 0.000 0.444 154 G N -1.016 107.845 108.800 0.102 0.000 2.453 154 G HA2 -0.124 3.830 3.960 -0.011 0.000 0.215 154 G HA3 -0.124 3.830 3.960 -0.011 0.000 0.215 154 G C 1.651 176.480 174.900 -0.119 0.000 1.201 154 G CA 1.265 46.418 45.100 0.088 0.000 0.784 154 G HN 0.613 nan 8.290 nan 0.000 0.545 155 V N 0.828 120.734 119.914 -0.013 0.000 2.332 155 V HA -0.174 3.940 4.120 -0.011 0.000 0.248 155 V C 2.989 179.077 176.094 -0.010 0.000 1.055 155 V CA 3.059 65.360 62.300 0.002 0.000 1.038 155 V CB -0.756 31.112 31.823 0.076 0.000 0.651 155 V HN 0.419 nan 8.190 nan 0.000 0.450 156 T N 0.543 115.093 114.554 -0.006 0.000 2.708 156 T HA -0.173 4.170 4.350 -0.011 0.000 0.266 156 T C 1.816 176.476 174.700 -0.067 0.000 1.037 156 T CA 2.204 64.293 62.100 -0.019 0.000 1.146 156 T CB -0.379 68.488 68.868 -0.000 0.000 0.865 156 T HN 0.637 nan 8.240 nan 0.000 0.435 157 V N -0.650 119.208 119.914 -0.094 0.000 2.591 157 V HA -0.038 4.075 4.120 -0.011 0.000 0.249 157 V C 2.107 178.075 176.094 -0.210 0.000 1.053 157 V CA 1.096 63.327 62.300 -0.116 0.000 1.068 157 V CB -1.267 30.520 31.823 -0.059 0.000 0.689 157 V HN 0.436 nan 8.190 nan 0.000 0.462 158 Y N 2.470 122.445 120.300 -0.541 0.000 2.097 158 Y HA -0.206 4.335 4.550 -0.014 0.000 0.282 158 Y C 2.601 178.326 175.900 -0.292 0.000 1.152 158 Y CA 2.663 60.389 58.100 -0.624 0.000 1.136 158 Y CB -0.456 37.465 38.460 -0.898 0.000 0.975 158 Y HN 0.342 nan 8.280 nan 0.000 0.498 159 K N 0.219 120.417 120.400 -0.337 0.000 2.057 159 K HA -0.023 4.291 4.320 -0.011 0.000 0.206 159 K C 2.367 178.842 176.600 -0.207 0.000 1.050 159 K CA 1.674 57.779 56.287 -0.303 0.000 0.935 159 K CB -1.185 31.243 32.500 -0.121 0.000 0.715 159 K HN 0.411 nan 8.250 nan 0.000 0.439 160 G N 0.978 109.692 108.800 -0.143 0.000 2.469 160 G HA2 -0.242 3.712 3.960 -0.011 0.000 0.219 160 G HA3 -0.242 3.712 3.960 -0.011 0.000 0.219 160 G C 1.541 176.377 174.900 -0.106 0.000 1.150 160 G CA 1.178 46.222 45.100 -0.092 0.000 0.763 160 G HN 0.316 nan 8.290 nan 0.000 0.561 161 L N -0.064 121.067 121.223 -0.153 0.000 2.046 161 L HA -0.052 4.282 4.340 -0.011 0.000 0.208 161 L C 2.992 179.767 176.870 -0.158 0.000 1.077 161 L CA 1.232 55.990 54.840 -0.137 0.000 0.747 161 L CB -0.290 41.690 42.059 -0.132 0.000 0.896 161 L HN 0.166 nan 8.230 nan 0.000 0.432 162 K N -0.086 120.155 120.400 -0.265 0.000 2.103 162 K HA -0.151 4.162 4.320 -0.011 0.000 0.207 162 K C 1.719 178.262 176.600 -0.095 0.000 1.048 162 K CA 1.760 57.914 56.287 -0.222 0.000 0.930 162 K CB -0.257 32.047 32.500 -0.327 0.000 0.716 162 K HN 0.365 nan 8.250 nan 0.000 0.444 163 V N -0.567 119.310 119.914 -0.062 0.000 3.646 163 V HA 0.006 4.120 4.120 -0.011 0.000 0.277 163 V C 1.723 177.817 176.094 -0.000 0.000 1.274 163 V CA 1.093 63.398 62.300 0.010 0.000 1.164 163 V CB -0.711 31.155 31.823 0.071 0.000 0.926 163 V HN 0.239 nan 8.190 nan 0.000 0.442 164 T N -3.233 111.308 114.554 -0.021 0.000 3.072 164 T HA -0.052 4.292 4.350 -0.011 0.000 0.266 164 T C 0.776 175.475 174.700 -0.001 0.000 1.127 164 T CA 0.706 62.800 62.100 -0.010 0.000 1.107 164 T CB -0.601 68.260 68.868 -0.013 0.000 0.910 164 T HN 0.515 nan 8.240 nan 0.000 0.513 165 D N 2.063 122.461 120.400 -0.002 0.000 2.837 165 D HA -0.138 4.496 4.640 -0.011 0.000 0.230 165 D C 0.402 176.706 176.300 0.006 0.000 1.152 165 D CA 1.446 55.450 54.000 0.006 0.000 0.736 165 D CB -1.976 38.832 40.800 0.014 0.000 1.084 165 D HN 0.801 nan 8.370 nan 0.000 0.429 166 T N -2.280 112.275 114.554 0.001 0.000 2.884 166 T HA 0.654 4.998 4.350 -0.011 0.000 0.277 166 T C 0.447 175.148 174.700 0.003 0.000 0.976 166 T CA -0.815 61.289 62.100 0.007 0.000 0.956 166 T CB 2.806 71.680 68.868 0.010 0.000 1.113 166 T HN 0.362 nan 8.240 nan 0.000 0.554 167 K N -1.066 119.335 120.400 0.002 0.000 2.480 167 K HA 0.643 4.956 4.320 -0.011 0.000 0.258 167 K C -3.399 173.194 176.600 -0.011 0.000 0.990 167 K CA -2.445 53.843 56.287 0.000 0.000 0.857 167 K CB 1.128 33.630 32.500 0.003 0.000 1.384 167 K HN 0.214 nan 8.250 nan 0.000 0.446 168 P HA -0.018 nan 4.420 nan 0.000 0.264 168 P C 0.531 177.803 177.300 -0.048 0.000 1.183 168 P CA 1.702 64.787 63.100 -0.026 0.000 0.763 168 P CB 0.513 32.206 31.700 -0.011 0.000 0.807 169 G N 1.708 110.454 108.800 -0.090 0.000 2.268 169 G HA2 -0.204 3.749 3.960 -0.011 0.000 0.240 169 G HA3 -0.204 3.749 3.960 -0.011 0.000 0.240 169 G C 0.170 174.975 174.900 -0.158 0.000 1.010 169 G CA -0.156 44.869 45.100 -0.125 0.000 0.618 169 G HN 0.506 nan 8.290 nan 0.000 0.516 170 D N -0.142 120.199 120.400 -0.097 0.000 2.361 170 D HA 0.394 5.027 4.640 -0.011 0.000 0.239 170 D C 0.348 176.579 176.300 -0.116 0.000 1.200 170 D CA 0.031 54.005 54.000 -0.044 0.000 0.915 170 D CB 0.301 41.107 40.800 0.011 0.000 1.170 170 D HN 0.328 nan 8.370 nan 0.000 0.444 171 W N 0.181 121.479 121.300 -0.003 0.000 2.365 171 W HA 0.446 5.107 4.660 0.002 0.000 0.316 171 W C -0.369 176.147 176.519 -0.006 0.000 1.164 171 W CA -0.449 56.894 57.345 -0.004 0.000 1.204 171 W CB 0.937 30.393 29.460 -0.007 0.000 1.213 171 W HN -0.101 nan 8.180 nan 0.000 0.539 172 V N 3.783 123.860 119.914 0.271 0.000 2.735 172 V HA 0.463 4.577 4.120 -0.011 0.000 0.310 172 V C -0.601 175.601 176.094 0.181 0.000 1.061 172 V CA -1.195 61.205 62.300 0.166 0.000 0.913 172 V CB 1.909 33.779 31.823 0.078 0.000 1.005 172 V HN 0.194 nan 8.190 nan 0.000 0.428 173 V N 5.020 124.997 119.914 0.104 0.000 2.398 173 V HA 0.470 4.584 4.120 -0.011 0.000 0.286 173 V C -0.336 175.774 176.094 0.026 0.000 1.026 173 V CA -0.569 61.773 62.300 0.070 0.000 0.868 173 V CB 1.619 33.457 31.823 0.026 0.000 0.982 173 V HN 0.555 nan 8.190 nan 0.000 0.443 174 I N 3.712 124.299 120.570 0.028 0.000 2.304 174 I HA 0.300 4.463 4.170 -0.011 0.000 0.291 174 I C 0.509 176.610 176.117 -0.027 0.000 1.018 174 I CA 0.225 61.523 61.300 -0.003 0.000 1.260 174 I CB 1.188 39.199 38.000 0.018 0.000 1.390 174 I HN 0.591 nan 8.210 nan 0.000 0.475 175 S N 5.118 120.771 115.700 -0.078 0.000 2.422 175 S HA 0.691 5.155 4.470 -0.011 0.000 0.308 175 S C 0.197 174.731 174.600 -0.110 0.000 1.097 175 S CA -0.034 58.100 58.200 -0.109 0.000 1.099 175 S CB 0.338 63.424 63.200 -0.190 0.000 0.976 175 S HN 1.131 nan 8.310 nan 0.000 0.471 176 G N 4.890 113.653 108.800 -0.062 0.000 3.391 176 G HA2 -0.110 3.843 3.960 -0.011 0.000 0.683 176 G HA3 -0.110 3.843 3.960 -0.011 0.000 0.683 176 G C -0.537 174.366 174.900 0.005 0.000 1.071 176 G CA -0.672 44.407 45.100 -0.035 0.000 0.904 176 G HN 0.691 nan 8.290 nan 0.000 0.452 177 I N 3.260 123.847 120.570 0.028 0.000 2.541 177 I HA 0.362 4.525 4.170 -0.011 0.000 0.295 177 I C 1.353 177.522 176.117 0.086 0.000 1.137 177 I CA 0.426 61.766 61.300 0.066 0.000 1.256 177 I CB -0.397 37.640 38.000 0.062 0.000 1.648 177 I HN 0.595 nan 8.210 nan 0.000 0.570 178 G N 1.300 110.160 108.800 0.100 0.000 2.945 178 G HA2 0.451 4.404 3.960 -0.011 0.000 0.156 178 G HA3 0.451 4.404 3.960 -0.011 0.000 0.156 178 G C 1.055 176.081 174.900 0.210 0.000 1.375 178 G CA 0.241 45.407 45.100 0.110 0.000 1.039 178 G HN 0.356 nan 8.290 nan 0.000 0.586 179 G N -0.296 108.622 108.800 0.198 0.000 2.459 179 G HA2 -0.129 3.825 3.960 -0.011 0.000 0.217 179 G HA3 -0.129 3.825 3.960 -0.011 0.000 0.217 179 G C 1.760 176.847 174.900 0.313 0.000 1.183 179 G CA 1.196 46.466 45.100 0.284 0.000 0.776 179 G HN 0.277 nan 8.290 nan 0.000 0.552 180 L N 1.300 122.636 121.223 0.187 0.000 2.005 180 L HA 0.140 4.474 4.340 -0.011 0.000 0.207 180 L C 3.164 180.088 176.870 0.090 0.000 1.072 180 L CA 1.919 56.828 54.840 0.115 0.000 0.744 180 L CB -1.081 41.024 42.059 0.076 0.000 0.895 180 L HN 0.252 nan 8.230 nan 0.000 0.433 181 G N -1.112 107.753 108.800 0.108 0.000 2.418 181 G HA2 -0.304 3.649 3.960 -0.011 0.000 0.217 181 G HA3 -0.304 3.649 3.960 -0.011 0.000 0.217 181 G C 1.551 176.509 174.900 0.096 0.000 1.158 181 G CA 1.026 46.173 45.100 0.078 0.000 0.771 181 G HN 0.628 nan 8.290 nan 0.000 0.545 182 H N -0.195 118.904 119.070 0.048 0.000 2.423 182 H HA 0.039 4.589 4.556 -0.010 0.000 0.297 182 H C 2.240 177.603 175.328 0.058 0.000 1.075 182 H CA 1.299 57.375 56.048 0.046 0.000 1.342 182 H CB -0.403 29.383 29.762 0.039 0.000 1.395 182 H HN 0.199 nan 8.280 nan 0.000 0.530 183 M N 1.322 120.550 119.600 -0.620 0.000 2.132 183 M HA 0.006 4.480 4.480 -0.011 0.000 0.263 183 M C 2.795 179.103 176.300 0.015 0.000 1.065 183 M CA 1.342 56.447 55.300 -0.325 0.000 1.122 183 M CB -1.244 31.287 32.600 -0.115 0.000 1.365 183 M HN 0.451 nan 8.290 nan 0.000 0.411 184 A N 0.014 122.858 122.820 0.040 0.000 1.940 184 A HA -0.091 4.222 4.320 -0.011 0.000 0.219 184 A C 2.458 180.078 177.584 0.061 0.000 1.176 184 A CA 1.758 53.843 52.037 0.079 0.000 0.631 184 A CB -1.039 17.979 19.000 0.030 0.000 0.814 184 A HN 0.292 nan 8.150 nan 0.000 0.446 185 V N 0.087 120.019 119.914 0.031 0.000 2.282 185 V HA -0.370 3.743 4.120 -0.011 0.000 0.249 185 V C 2.678 178.773 176.094 0.001 0.000 1.057 185 V CA 2.451 64.767 62.300 0.027 0.000 1.032 185 V CB -0.959 30.887 31.823 0.038 0.000 0.645 185 V HN 0.682 nan 8.190 nan 0.000 0.447 186 Q N -1.542 118.232 119.800 -0.042 0.000 2.049 186 Q HA -0.179 4.155 4.340 -0.011 0.000 0.198 186 Q C 2.221 178.126 176.000 -0.159 0.000 0.971 186 Q CA 1.929 57.663 55.803 -0.114 0.000 0.833 186 Q CB -0.305 28.315 28.738 -0.198 0.000 0.896 186 Q HN 0.692 nan 8.270 nan 0.000 0.434 187 Y N 0.775 121.000 120.300 -0.125 0.000 2.165 187 Y HA -0.274 4.270 4.550 -0.010 0.000 0.286 187 Y C 2.537 178.358 175.900 -0.133 0.000 1.155 187 Y CA 1.102 59.081 58.100 -0.203 0.000 1.164 187 Y CB -0.378 37.966 38.460 -0.192 0.000 0.978 187 Y HN 0.168 nan 8.280 nan 0.000 0.513 188 A N 0.266 123.128 122.820 0.070 0.000 1.883 188 A HA -0.204 4.110 4.320 -0.011 0.000 0.217 188 A C 2.278 179.865 177.584 0.005 0.000 1.186 188 A CA 1.608 53.663 52.037 0.029 0.000 0.624 188 A CB -0.426 18.589 19.000 0.025 0.000 0.822 188 A HN 0.242 nan 8.150 nan 0.000 0.444 189 R N -0.435 120.060 120.500 -0.007 0.000 2.081 189 R HA -0.062 4.272 4.340 -0.011 0.000 0.235 189 R C 2.352 178.657 176.300 0.008 0.000 1.131 189 R CA 1.432 57.522 56.100 -0.017 0.000 0.960 189 R CB -1.230 29.057 30.300 -0.022 0.000 0.856 189 R HN 0.531 nan 8.270 nan 0.000 0.436 190 A N 0.468 123.303 122.820 0.025 0.000 2.067 190 A HA -0.062 4.252 4.320 -0.011 0.000 0.219 190 A C 1.947 179.639 177.584 0.181 0.000 1.158 190 A CA 1.026 53.134 52.037 0.118 0.000 0.661 190 A CB -0.320 18.794 19.000 0.190 0.000 0.801 190 A HN 0.213 nan 8.150 nan 0.000 0.452 191 M N -1.238 118.429 119.600 0.111 0.000 2.561 191 M HA 0.196 4.670 4.480 -0.011 0.000 0.238 191 M C 1.266 177.601 176.300 0.057 0.000 1.131 191 M CA 0.784 56.154 55.300 0.116 0.000 1.046 191 M CB 0.316 32.964 32.600 0.081 0.000 1.532 191 M HN 0.570 nan 8.290 nan 0.000 0.497 192 G N 1.148 109.964 108.800 0.026 0.000 2.141 192 G HA2 -0.222 3.732 3.960 -0.011 0.000 0.242 192 G HA3 -0.222 3.732 3.960 -0.011 0.000 0.242 192 G C -0.056 174.806 174.900 -0.063 0.000 0.982 192 G CA -0.342 44.749 45.100 -0.015 0.000 0.662 192 G HN 0.393 nan 8.290 nan 0.000 0.527 193 L N 0.189 121.372 121.223 -0.067 0.000 2.375 193 L HA 0.421 4.754 4.340 -0.011 0.000 0.271 193 L C 0.623 177.371 176.870 -0.203 0.000 1.107 193 L CA -0.905 53.864 54.840 -0.117 0.000 0.806 193 L CB 0.822 42.846 42.059 -0.059 0.000 1.146 193 L HN 0.146 nan 8.230 nan 0.000 0.447 194 N N 0.508 118.969 118.700 -0.399 0.000 2.514 194 N HA 0.366 5.099 4.740 -0.011 0.000 0.277 194 N C -1.131 174.195 175.510 -0.307 0.000 1.126 194 N CA -0.396 52.261 53.050 -0.656 0.000 0.978 194 N CB 1.544 39.032 38.487 -1.666 0.000 1.106 194 N HN 0.185 nan 8.380 nan 0.000 0.461 195 V N 1.351 121.226 119.914 -0.064 0.000 2.409 195 V HA 0.688 4.801 4.120 -0.011 0.000 0.291 195 V C -0.112 176.203 176.094 0.369 0.000 1.020 195 V CA -0.819 61.587 62.300 0.175 0.000 0.848 195 V CB 1.161 33.033 31.823 0.082 0.000 0.990 195 V HN 0.775 nan 8.190 nan 0.000 0.430 196 A N 3.927 126.969 122.820 0.370 0.000 2.325 196 A HA 0.979 5.293 4.320 -0.011 0.000 0.333 196 A C -0.043 177.620 177.584 0.131 0.000 1.155 196 A CA -0.298 51.876 52.037 0.229 0.000 0.814 196 A CB 1.460 20.530 19.000 0.117 0.000 1.206 196 A HN 1.367 nan 8.150 nan 0.000 0.482 197 A N 1.148 124.026 122.820 0.097 0.000 2.371 197 A HA 0.700 5.013 4.320 -0.011 0.000 0.311 197 A C -1.030 176.573 177.584 0.033 0.000 1.068 197 A CA -0.453 51.619 52.037 0.058 0.000 0.744 197 A CB 1.398 20.434 19.000 0.059 0.000 1.239 197 A HN 1.205 nan 8.150 nan 0.000 0.435 198 V N 2.419 122.338 119.914 0.007 0.000 2.588 198 V HA 0.681 4.795 4.120 -0.011 0.000 0.304 198 V C -0.594 175.487 176.094 -0.022 0.000 1.042 198 V CA -0.453 61.838 62.300 -0.015 0.000 0.877 198 V CB 1.768 33.574 31.823 -0.029 0.000 0.996 198 V HN 1.048 nan 8.190 nan 0.000 0.425 199 D N 1.939 122.325 120.400 -0.024 0.000 2.838 199 D HA 0.416 5.049 4.640 -0.011 0.000 0.334 199 D C -0.496 175.791 176.300 -0.022 0.000 1.315 199 D CA -0.368 53.620 54.000 -0.019 0.000 0.917 199 D CB 2.230 43.027 40.800 -0.006 0.000 1.435 199 D HN 0.512 nan 8.370 nan 0.000 0.517 200 I N -1.280 119.283 120.570 -0.013 0.000 3.762 200 I HA 0.508 4.671 4.170 -0.011 0.000 0.333 200 I C -0.336 175.776 176.117 -0.009 0.000 1.566 200 I CA -0.270 61.023 61.300 -0.012 0.000 1.129 200 I CB 0.612 38.611 38.000 -0.002 0.000 1.218 200 I HN -0.043 nan 8.210 nan 0.000 0.456 201 D N 0.921 121.315 120.400 -0.010 0.000 2.861 201 D HA 0.089 4.722 4.640 -0.011 0.000 0.216 201 D C -0.205 176.090 176.300 -0.009 0.000 1.323 201 D CA -0.202 53.794 54.000 -0.007 0.000 0.917 201 D CB 2.040 42.841 40.800 0.002 0.000 1.582 201 D HN -0.037 nan 8.370 nan 0.000 0.576 202 D N 1.998 122.390 120.400 -0.013 0.000 2.218 202 D HA -0.060 4.574 4.640 -0.011 0.000 0.204 202 D C 1.834 178.131 176.300 -0.005 0.000 0.976 202 D CA 0.862 54.854 54.000 -0.013 0.000 0.853 202 D CB 0.340 41.131 40.800 -0.015 0.000 0.939 202 D HN 0.421 nan 8.370 nan 0.000 0.481 203 R N 0.487 120.985 120.500 -0.003 0.000 2.092 203 R HA -0.006 4.328 4.340 -0.011 0.000 0.231 203 R C 2.115 178.417 176.300 0.003 0.000 1.119 203 R CA 0.851 56.950 56.100 -0.001 0.000 0.970 203 R CB -0.026 30.273 30.300 -0.003 0.000 0.864 203 R HN 0.162 nan 8.270 nan 0.000 0.440 204 K N 0.698 121.101 120.400 0.004 0.000 2.097 204 K HA -0.058 4.255 4.320 -0.011 0.000 0.205 204 K C 2.078 178.689 176.600 0.019 0.000 1.050 204 K CA 1.001 57.295 56.287 0.012 0.000 0.938 204 K CB -0.071 32.437 32.500 0.014 0.000 0.718 204 K HN 0.156 nan 8.250 nan 0.000 0.442 205 L N 1.017 122.247 121.223 0.011 0.000 2.093 205 L HA -0.176 4.157 4.340 -0.011 0.000 0.208 205 L C 1.822 178.705 176.870 0.021 0.000 1.085 205 L CA 0.951 55.800 54.840 0.014 0.000 0.755 205 L CB -0.389 41.669 42.059 -0.001 0.000 0.904 205 L HN 0.148 nan 8.230 nan 0.000 0.435 206 D N 0.176 120.585 120.400 0.015 0.000 2.117 206 D HA -0.189 4.445 4.640 -0.011 0.000 0.197 206 D C 2.071 178.385 176.300 0.024 0.000 0.987 206 D CA 1.075 55.086 54.000 0.018 0.000 0.829 206 D CB -0.151 40.655 40.800 0.010 0.000 0.961 206 D HN 0.119 nan 8.370 nan 0.000 0.460 207 L N 1.093 122.330 121.223 0.024 0.000 2.012 207 L HA -0.165 4.168 4.340 -0.011 0.000 0.210 207 L C 2.155 179.057 176.870 0.054 0.000 1.073 207 L CA 2.114 56.975 54.840 0.035 0.000 0.748 207 L CB -0.873 41.203 42.059 0.028 0.000 0.891 207 L HN -0.009 nan 8.230 nan 0.000 0.431 208 A N -0.372 122.481 122.820 0.056 0.000 1.892 208 A HA -0.305 4.009 4.320 -0.011 0.000 0.218 208 A C 2.575 180.192 177.584 0.056 0.000 1.188 208 A CA 2.153 54.227 52.037 0.063 0.000 0.631 208 A CB -0.783 18.252 19.000 0.059 0.000 0.822 208 A HN 0.542 nan 8.150 nan 0.000 0.447 209 R N -0.591 119.938 120.500 0.050 0.000 2.081 209 R HA -0.118 4.216 4.340 -0.011 0.000 0.235 209 R C 2.398 178.723 176.300 0.040 0.000 1.131 209 R CA 1.574 57.703 56.100 0.048 0.000 0.960 209 R CB -0.237 30.089 30.300 0.044 0.000 0.856 209 R HN 0.538 nan 8.270 nan 0.000 0.436 210 R N -0.008 120.514 120.500 0.036 0.000 2.152 210 R HA -0.063 4.270 4.340 -0.011 0.000 0.232 210 R C 1.963 178.282 176.300 0.032 0.000 1.117 210 R CA 0.959 57.078 56.100 0.031 0.000 0.981 210 R CB -0.077 30.240 30.300 0.028 0.000 0.870 210 R HN 0.289 nan 8.270 nan 0.000 0.451 211 L N -1.016 120.232 121.223 0.040 0.000 2.592 211 L HA 0.183 4.517 4.340 -0.011 0.000 0.227 211 L C 1.101 177.985 176.870 0.022 0.000 1.127 211 L CA 0.432 55.292 54.840 0.034 0.000 0.884 211 L CB 0.587 42.678 42.059 0.053 0.000 1.065 211 L HN 0.465 nan 8.230 nan 0.000 0.457 212 G N -0.595 108.222 108.800 0.028 0.000 2.227 212 G HA2 -0.143 3.810 3.960 -0.011 0.000 0.168 212 G HA3 -0.143 3.810 3.960 -0.011 0.000 0.168 212 G C 0.327 175.250 174.900 0.039 0.000 1.006 212 G CA -0.227 44.887 45.100 0.022 0.000 0.684 212 G HN 0.329 nan 8.290 nan 0.000 0.489 213 A N 0.901 123.756 122.820 0.059 0.000 2.477 213 A HA 0.630 4.944 4.320 -0.011 0.000 0.246 213 A C 1.427 179.077 177.584 0.109 0.000 1.078 213 A CA 1.503 53.597 52.037 0.094 0.000 0.770 213 A CB 0.320 19.378 19.000 0.097 0.000 1.011 213 A HN 1.336 nan 8.150 nan 0.000 0.494 214 T N -0.747 113.906 114.554 0.165 0.000 3.044 214 T HA 0.387 4.730 4.350 -0.011 0.000 0.260 214 T C 0.077 174.902 174.700 0.208 0.000 1.019 214 T CA 0.132 62.336 62.100 0.174 0.000 0.921 214 T CB -0.142 68.834 68.868 0.180 0.000 1.053 214 T HN 0.366 nan 8.240 nan 0.000 0.533 215 V N 2.631 122.679 119.914 0.223 0.000 2.638 215 V HA 0.723 4.836 4.120 -0.011 0.000 0.306 215 V C -0.399 175.788 176.094 0.156 0.000 1.052 215 V CA -0.595 61.811 62.300 0.176 0.000 0.885 215 V CB 2.053 33.925 31.823 0.083 0.000 0.999 215 V HN 0.662 nan 8.190 nan 0.000 0.424 216 T N 1.455 116.098 114.554 0.149 0.000 2.909 216 T HA 0.841 5.185 4.350 -0.011 0.000 0.299 216 T C -1.243 173.446 174.700 -0.018 0.000 1.073 216 T CA -0.902 61.240 62.100 0.071 0.000 0.999 216 T CB 1.954 70.844 68.868 0.037 0.000 1.098 216 T HN 0.731 nan 8.240 nan 0.000 0.477 217 V N 1.868 121.737 119.914 -0.074 0.000 2.891 217 V HA 0.569 4.683 4.120 -0.011 0.000 0.304 217 V C -1.498 174.516 176.094 -0.134 0.000 1.171 217 V CA -0.888 61.279 62.300 -0.222 0.000 0.943 217 V CB 2.119 33.772 31.823 -0.284 0.000 1.037 217 V HN 1.078 nan 8.190 nan 0.000 0.427 218 N N 4.698 123.308 118.700 -0.150 0.000 2.420 218 N HA 0.410 5.144 4.740 -0.011 0.000 0.249 218 N C 0.663 176.125 175.510 -0.080 0.000 1.033 218 N CA 0.442 53.438 53.050 -0.091 0.000 0.944 218 N CB 1.984 40.423 38.487 -0.081 0.000 1.113 218 N HN 0.876 nan 8.380 nan 0.000 0.502 219 A N 3.993 126.781 122.820 -0.054 0.000 2.206 219 A HA -0.030 4.283 4.320 -0.011 0.000 0.211 219 A C 1.911 179.479 177.584 -0.027 0.000 1.158 219 A CA 0.667 52.681 52.037 -0.039 0.000 0.761 219 A CB -0.073 18.909 19.000 -0.029 0.000 0.801 219 A HN 0.729 nan 8.150 nan 0.000 0.473 220 K N -0.168 120.216 120.400 -0.027 0.000 2.242 220 K HA -0.063 4.251 4.320 -0.011 0.000 0.200 220 K C 1.720 178.307 176.600 -0.021 0.000 1.050 220 K CA 1.571 57.848 56.287 -0.017 0.000 0.981 220 K CB 0.039 32.532 32.500 -0.011 0.000 0.795 220 K HN 0.539 nan 8.250 nan 0.000 0.477 221 T N -1.932 112.602 114.554 -0.034 0.000 3.037 221 T HA 0.175 4.519 4.350 -0.011 0.000 0.251 221 T C 0.597 175.271 174.700 -0.043 0.000 1.079 221 T CA -0.298 61.780 62.100 -0.037 0.000 1.067 221 T CB 0.398 69.239 68.868 -0.045 0.000 0.948 221 T HN -0.154 nan 8.240 nan 0.000 0.496 222 V N 1.792 121.673 119.914 -0.055 0.000 2.417 222 V HA 0.718 4.832 4.120 -0.011 0.000 0.291 222 V C 1.451 177.528 176.094 -0.028 0.000 1.024 222 V CA -0.547 61.721 62.300 -0.054 0.000 0.861 222 V CB 1.070 32.832 31.823 -0.100 0.000 0.985 222 V HN 0.404 nan 8.190 nan 0.000 0.436 223 A N 3.105 125.917 122.820 -0.014 0.000 1.873 223 A HA -0.074 4.240 4.320 -0.011 0.000 0.215 223 A C 1.185 178.772 177.584 0.005 0.000 1.186 223 A CA 1.525 53.560 52.037 -0.002 0.000 0.616 223 A CB -0.117 18.884 19.000 0.003 0.000 0.823 223 A HN 0.760 nan 8.150 nan 0.000 0.442 224 D N -1.155 119.251 120.400 0.010 0.000 2.514 224 D HA 0.274 4.907 4.640 -0.011 0.000 0.267 224 D C -1.783 174.536 176.300 0.031 0.000 1.165 224 D CA -2.004 52.008 54.000 0.021 0.000 0.958 224 D CB 0.986 41.802 40.800 0.026 0.000 0.992 224 D HN 0.135 nan 8.370 nan 0.000 0.506 225 P HA -0.121 nan 4.420 nan 0.000 0.217 225 P C 1.235 178.574 177.300 0.064 0.000 1.150 225 P CA 0.647 63.762 63.100 0.025 0.000 0.832 225 P CB 0.363 32.058 31.700 -0.007 0.000 0.787 226 A N 0.792 123.634 122.820 0.036 0.000 1.908 226 A HA -0.097 4.216 4.320 -0.011 0.000 0.218 226 A C 2.512 180.112 177.584 0.027 0.000 1.181 226 A CA 2.298 54.351 52.037 0.025 0.000 0.627 226 A CB -1.530 17.481 19.000 0.017 0.000 0.818 226 A HN 0.248 nan 8.150 nan 0.000 0.445 227 A N -1.698 121.145 122.820 0.039 0.000 1.930 227 A HA -0.093 4.220 4.320 -0.011 0.000 0.217 227 A C 2.134 179.737 177.584 0.031 0.000 1.175 227 A CA 1.586 53.639 52.037 0.026 0.000 0.627 227 A CB -0.756 18.263 19.000 0.031 0.000 0.815 227 A HN 0.757 nan 8.150 nan 0.000 0.443 228 Y N 0.400 120.671 120.300 -0.048 0.000 2.200 228 Y HA -0.175 4.368 4.550 -0.011 0.000 0.290 228 Y C 2.020 177.865 175.900 -0.092 0.000 1.137 228 Y CA 1.528 59.592 58.100 -0.060 0.000 1.163 228 Y CB -0.042 38.389 38.460 -0.049 0.000 0.988 228 Y HN 0.222 nan 8.280 nan 0.000 0.518 229 I N 0.744 121.343 120.570 0.049 0.000 2.163 229 I HA -0.302 3.861 4.170 -0.011 0.000 0.243 229 I C 2.419 178.404 176.117 -0.220 0.000 1.085 229 I CA 1.599 62.845 61.300 -0.089 0.000 1.347 229 I CB -1.264 36.719 38.000 -0.028 0.000 1.044 229 I HN 0.324 nan 8.210 nan 0.000 0.408 230 R N 0.991 121.402 120.500 -0.148 0.000 2.083 230 R HA -0.211 4.123 4.340 -0.011 0.000 0.237 230 R C 2.519 178.696 176.300 -0.204 0.000 1.137 230 R CA 2.351 58.360 56.100 -0.152 0.000 0.951 230 R CB -0.652 29.597 30.300 -0.085 0.000 0.851 230 R HN 0.430 nan 8.270 nan 0.000 0.434 231 K N 1.404 121.672 120.400 -0.220 0.000 2.044 231 K HA -0.179 4.135 4.320 -0.011 0.000 0.210 231 K C 1.831 178.231 176.600 -0.333 0.000 1.049 231 K CA 1.742 57.879 56.287 -0.250 0.000 0.927 231 K CB -0.572 31.770 32.500 -0.263 0.000 0.713 231 K HN 0.164 nan 8.250 nan 0.000 0.443 232 E N 0.181 120.091 120.200 -0.482 0.000 2.418 232 E HA -0.050 4.294 4.350 -0.011 0.000 0.197 232 E C 1.374 177.613 176.600 -0.602 0.000 1.026 232 E CA 1.531 57.619 56.400 -0.520 0.000 0.862 232 E CB 0.167 29.498 29.700 -0.616 0.000 0.799 232 E HN 0.826 nan 8.360 nan 0.000 0.518 233 T N -2.295 111.902 114.554 -0.594 0.000 3.252 233 T HA 0.141 4.484 4.350 -0.011 0.000 0.286 233 T C -0.166 174.318 174.700 -0.360 0.000 1.013 233 T CA -0.439 61.192 62.100 -0.781 0.000 0.914 233 T CB 0.239 68.603 68.868 -0.840 0.000 1.131 233 T HN -0.226 nan 8.240 nan 0.000 0.529 234 D N 1.270 121.534 120.400 -0.228 0.000 2.746 234 D HA -0.124 4.509 4.640 -0.011 0.000 0.236 234 D C 1.192 177.441 176.300 -0.085 0.000 1.129 234 D CA 1.738 55.672 54.000 -0.109 0.000 0.691 234 D CB -1.675 39.103 40.800 -0.036 0.000 1.077 234 D HN 1.089 nan 8.370 nan 0.000 0.432 235 G N -1.580 107.156 108.800 -0.108 0.000 2.163 235 G HA2 0.327 4.280 3.960 -0.011 0.000 0.213 235 G HA3 0.327 4.280 3.960 -0.011 0.000 0.213 235 G C 0.603 175.462 174.900 -0.068 0.000 0.991 235 G CA 0.532 45.589 45.100 -0.072 0.000 0.653 235 G HN 1.584 nan 8.290 nan 0.000 0.518 236 G N -1.414 107.322 108.800 -0.105 0.000 2.428 236 G HA2 0.575 4.528 3.960 -0.011 0.000 0.681 236 G HA3 0.575 4.528 3.960 -0.011 0.000 0.681 236 G C -0.077 174.787 174.900 -0.059 0.000 1.340 236 G CA 0.762 45.813 45.100 -0.082 0.000 0.915 236 G HN 2.085 nan 8.290 nan 0.000 0.645 237 A N 0.114 122.918 122.820 -0.027 0.000 2.340 237 A HA 0.681 4.994 4.320 -0.011 0.000 0.268 237 A C 1.231 178.861 177.584 0.077 0.000 1.100 237 A CA 0.376 52.452 52.037 0.064 0.000 0.803 237 A CB 0.811 19.858 19.000 0.078 0.000 1.043 237 A HN 0.854 nan 8.150 nan 0.000 0.488 238 Q N 0.706 120.577 119.800 0.117 0.000 2.230 238 Q HA 0.158 4.492 4.340 -0.011 0.000 0.202 238 Q C 0.908 176.941 176.000 0.054 0.000 0.963 238 Q CA 1.471 57.319 55.803 0.075 0.000 0.866 238 Q CB -0.006 28.777 28.738 0.076 0.000 0.931 238 Q HN 0.859 nan 8.270 nan 0.000 0.452 239 G N -1.257 107.580 108.800 0.063 0.000 2.563 239 G HA2 0.619 4.573 3.960 -0.011 0.000 0.302 239 G HA3 0.619 4.573 3.960 -0.011 0.000 0.302 239 G C -1.569 173.350 174.900 0.032 0.000 1.301 239 G CA -0.497 44.625 45.100 0.037 0.000 0.965 239 G HN -0.078 nan 8.290 nan 0.000 0.480 240 V N 1.216 121.132 119.914 0.003 0.000 2.686 240 V HA 0.517 4.630 4.120 -0.011 0.000 0.306 240 V C -1.046 175.019 176.094 -0.047 0.000 1.065 240 V CA -0.722 61.566 62.300 -0.020 0.000 0.894 240 V CB 1.793 33.594 31.823 -0.038 0.000 1.004 240 V HN 0.713 nan 8.190 nan 0.000 0.424 241 L N 5.823 127.009 121.223 -0.061 0.000 2.298 241 L HA 0.677 5.010 4.340 -0.011 0.000 0.284 241 L C -0.534 176.248 176.870 -0.147 0.000 1.013 241 L CA -0.077 54.712 54.840 -0.085 0.000 0.824 241 L CB 1.740 43.765 42.059 -0.057 0.000 1.221 241 L HN 0.482 nan 8.230 nan 0.000 0.418 242 V N 4.184 123.958 119.914 -0.233 0.000 2.334 242 V HA 0.291 4.404 4.120 -0.011 0.000 0.267 242 V C 1.034 176.924 176.094 -0.340 0.000 1.040 242 V CA 0.248 62.287 62.300 -0.435 0.000 0.866 242 V CB 0.734 32.026 31.823 -0.885 0.000 1.019 242 V HN 0.912 nan 8.190 nan 0.000 0.468 243 T N 1.049 115.466 114.554 -0.228 0.000 3.054 243 T HA 0.405 4.748 4.350 -0.011 0.000 0.255 243 T C 0.767 175.416 174.700 -0.084 0.000 1.035 243 T CA 0.431 62.468 62.100 -0.104 0.000 0.941 243 T CB 0.416 69.260 68.868 -0.040 0.000 1.026 243 T HN 0.697 nan 8.240 nan 0.000 0.533 244 A N 1.482 124.196 122.820 -0.177 0.000 2.386 244 A HA 0.554 4.867 4.320 -0.011 0.000 0.246 244 A C 1.126 178.745 177.584 0.059 0.000 1.089 244 A CA -0.002 51.983 52.037 -0.087 0.000 0.790 244 A CB 0.237 19.147 19.000 -0.150 0.000 1.042 244 A HN 1.003 nan 8.150 nan 0.000 0.497 245 V N -1.017 118.925 119.914 0.045 0.000 3.043 245 V HA 0.480 4.594 4.120 -0.011 0.000 0.357 245 V C 0.299 176.471 176.094 0.130 0.000 1.372 245 V CA 0.496 62.832 62.300 0.060 0.000 1.214 245 V CB -0.980 30.736 31.823 -0.178 0.000 1.224 245 V HN 1.033 nan 8.190 nan 0.000 0.507 246 S N 0.155 115.961 115.700 0.177 0.000 2.557 246 S HA 0.685 5.149 4.470 -0.011 0.000 0.291 246 S C -2.134 172.616 174.600 0.250 0.000 1.116 246 S CA -1.041 57.253 58.200 0.157 0.000 0.992 246 S CB 2.388 65.647 63.200 0.098 0.000 1.028 246 S HN 0.107 nan 8.310 nan 0.000 0.484 247 P HA -0.074 nan 4.420 nan 0.000 0.218 247 P C 1.263 178.686 177.300 0.206 0.000 1.148 247 P CA 0.923 64.113 63.100 0.150 0.000 0.822 247 P CB 0.119 31.857 31.700 0.064 0.000 0.784 248 K N 0.089 120.575 120.400 0.144 0.000 2.152 248 K HA -0.155 4.158 4.320 -0.011 0.000 0.206 248 K C 1.918 178.559 176.600 0.067 0.000 1.048 248 K CA 1.351 57.701 56.287 0.106 0.000 0.933 248 K CB -0.538 32.005 32.500 0.073 0.000 0.721 248 K HN -0.023 nan 8.250 nan 0.000 0.447 249 A N 0.732 123.583 122.820 0.052 0.000 1.908 249 A HA -0.156 4.158 4.320 -0.011 0.000 0.218 249 A C 1.859 179.335 177.584 -0.180 0.000 1.181 249 A CA 1.445 53.434 52.037 -0.080 0.000 0.627 249 A CB -0.775 18.126 19.000 -0.165 0.000 0.818 249 A HN 0.344 nan 8.150 nan 0.000 0.445 250 F N -0.212 119.566 119.950 -0.287 0.000 2.102 250 F HA -0.106 4.415 4.527 -0.010 0.000 0.298 250 F C 2.359 177.819 175.800 -0.567 0.000 1.105 250 F CA 1.602 59.228 58.000 -0.623 0.000 1.239 250 F CB -0.564 37.773 39.000 -1.106 0.000 0.991 250 F HN 0.380 nan 8.300 nan 0.000 0.474 251 E N 0.267 120.443 120.200 -0.040 0.000 2.070 251 E HA -0.285 4.059 4.350 -0.011 0.000 0.197 251 E C 2.069 178.735 176.600 0.110 0.000 1.004 251 E CA 1.765 58.301 56.400 0.225 0.000 0.805 251 E CB -0.155 29.701 29.700 0.259 0.000 0.744 251 E HN 0.527 nan 8.360 nan 0.000 0.451 252 Q N -0.414 119.407 119.800 0.034 0.000 2.230 252 Q HA -0.055 4.279 4.340 -0.011 0.000 0.202 252 Q C 2.121 178.112 176.000 -0.015 0.000 0.963 252 Q CA 0.814 56.626 55.803 0.015 0.000 0.866 252 Q CB -0.009 28.728 28.738 -0.002 0.000 0.931 252 Q HN 0.322 nan 8.270 nan 0.000 0.452 253 A N 1.190 123.967 122.820 -0.071 0.000 1.940 253 A HA -0.180 4.134 4.320 -0.011 0.000 0.219 253 A C 1.962 179.530 177.584 -0.027 0.000 1.176 253 A CA 1.014 52.997 52.037 -0.090 0.000 0.631 253 A CB -0.549 18.335 19.000 -0.193 0.000 0.814 253 A HN 0.278 nan 8.150 nan 0.000 0.446 254 L N -0.601 120.635 121.223 0.021 0.000 2.261 254 L HA -0.157 4.176 4.340 -0.011 0.000 0.216 254 L C 2.349 179.251 176.870 0.054 0.000 1.114 254 L CA 1.884 56.768 54.840 0.074 0.000 0.777 254 L CB -1.555 40.605 42.059 0.168 0.000 0.910 254 L HN 0.519 nan 8.230 nan 0.000 0.440 255 G N -1.956 106.867 108.800 0.038 0.000 3.042 255 G HA2 -0.024 3.930 3.960 -0.011 0.000 0.212 255 G HA3 -0.024 3.930 3.960 -0.011 0.000 0.212 255 G C 1.504 176.409 174.900 0.009 0.000 1.166 255 G CA -0.176 44.942 45.100 0.029 0.000 0.767 255 G HN 0.274 nan 8.290 nan 0.000 0.546 256 M N 0.088 119.687 119.600 -0.002 0.000 2.465 256 M HA 0.247 4.720 4.480 -0.011 0.000 0.249 256 M C 0.547 176.836 176.300 -0.018 0.000 1.130 256 M CA 0.108 55.398 55.300 -0.017 0.000 1.067 256 M CB 1.233 33.820 32.600 -0.022 0.000 1.394 256 M HN -0.044 nan 8.290 nan 0.000 0.483 257 V N 1.567 121.479 119.914 -0.004 0.000 2.509 257 V HA 0.580 4.694 4.120 -0.011 0.000 0.284 257 V C 0.283 176.378 176.094 0.002 0.000 1.047 257 V CA -0.792 61.510 62.300 0.004 0.000 0.952 257 V CB 1.079 32.909 31.823 0.012 0.000 0.988 257 V HN 0.300 nan 8.190 nan 0.000 0.469 258 A N 7.246 130.069 122.820 0.004 0.000 2.475 258 A HA 0.322 4.636 4.320 -0.011 0.000 0.239 258 A C 0.616 178.204 177.584 0.007 0.000 1.087 258 A CA -0.108 51.932 52.037 0.004 0.000 0.779 258 A CB 0.024 19.032 19.000 0.014 0.000 1.036 258 A HN 0.907 nan 8.150 nan 0.000 0.506 259 R N -0.216 120.286 120.500 0.003 0.000 2.585 259 R HA 0.277 4.611 4.340 -0.011 0.000 0.275 259 R C 1.370 177.672 176.300 0.004 0.000 1.018 259 R CA 1.253 57.353 56.100 0.000 0.000 1.072 259 R CB -0.071 30.226 30.300 -0.004 0.000 0.953 259 R HN 1.576 nan 8.270 nan 0.000 0.419 260 G N 1.530 110.331 108.800 0.001 0.000 2.184 260 G HA2 -0.267 3.686 3.960 -0.011 0.000 0.264 260 G HA3 -0.267 3.686 3.960 -0.011 0.000 0.264 260 G C 0.502 175.407 174.900 0.010 0.000 0.975 260 G CA 0.091 45.194 45.100 0.003 0.000 0.642 260 G HN 0.892 nan 8.290 nan 0.000 0.536 261 G N -1.302 107.506 108.800 0.013 0.000 2.557 261 G HA2 0.612 4.566 3.960 -0.011 0.000 0.292 261 G HA3 0.612 4.566 3.960 -0.011 0.000 0.292 261 G C -0.311 174.599 174.900 0.017 0.000 1.237 261 G CA 0.543 45.654 45.100 0.019 0.000 0.978 261 G HN 0.653 nan 8.290 nan 0.000 0.498 262 T N -0.208 114.357 114.554 0.017 0.000 2.841 262 T HA 0.427 4.770 4.350 -0.011 0.000 0.285 262 T C -0.483 174.224 174.700 0.011 0.000 0.991 262 T CA -0.268 61.841 62.100 0.015 0.000 0.966 262 T CB 1.743 70.618 68.868 0.011 0.000 0.962 262 T HN 0.311 nan 8.240 nan 0.000 0.438 263 V N 3.119 123.042 119.914 0.015 0.000 2.333 263 V HA 0.489 4.603 4.120 -0.011 0.000 0.274 263 V C 0.418 176.515 176.094 0.004 0.000 1.028 263 V CA -0.574 61.727 62.300 0.002 0.000 0.851 263 V CB 1.338 33.167 31.823 0.011 0.000 1.000 263 V HN 0.907 nan 8.190 nan 0.000 0.456 264 S N 6.248 121.938 115.700 -0.017 0.000 2.457 264 S HA 0.676 5.139 4.470 -0.011 0.000 0.289 264 S C -0.574 174.012 174.600 -0.023 0.000 1.163 264 S CA -0.605 57.587 58.200 -0.013 0.000 1.078 264 S CB 0.367 63.553 63.200 -0.022 0.000 0.987 264 S HN 0.573 nan 8.310 nan 0.000 0.482 265 L N 5.666 126.901 121.223 0.020 0.000 2.287 265 L HA 0.485 4.819 4.340 -0.011 0.000 0.287 265 L C 0.817 177.720 176.870 0.054 0.000 1.022 265 L CA -0.393 54.492 54.840 0.076 0.000 0.814 265 L CB 1.193 43.371 42.059 0.199 0.000 1.217 265 L HN 0.766 nan 8.230 nan 0.000 0.420 266 N N 1.362 120.088 118.700 0.042 0.000 2.516 266 N HA 0.073 4.807 4.740 -0.011 0.000 0.197 266 N C 0.954 176.505 175.510 0.069 0.000 1.064 266 N CA -0.094 52.969 53.050 0.022 0.000 0.866 266 N CB 0.517 38.999 38.487 -0.009 0.000 1.255 266 N HN 0.711 nan 8.380 nan 0.000 0.447 267 G N 0.600 109.506 108.800 0.178 0.000 2.554 267 G HA2 0.330 4.283 3.960 -0.011 0.000 0.238 267 G HA3 0.330 4.283 3.960 -0.011 0.000 0.238 267 G C -0.156 174.857 174.900 0.188 0.000 1.259 267 G CA -0.106 45.151 45.100 0.261 0.000 0.843 267 G HN 0.167 nan 8.290 nan 0.000 0.582 268 L N 2.651 123.928 121.223 0.090 0.000 3.193 268 L HA 0.230 4.563 4.340 -0.011 0.000 0.305 268 L C -1.975 174.816 176.870 -0.131 0.000 1.299 268 L CA -1.279 53.490 54.840 -0.119 0.000 0.904 268 L CB 1.351 43.301 42.059 -0.181 0.000 1.331 268 L HN 0.379 nan 8.230 nan 0.000 0.588 269 P HA 0.127 nan 4.420 nan 0.000 0.269 269 P C -2.430 174.822 177.300 -0.080 0.000 1.209 269 P CA -0.763 62.333 63.100 -0.007 0.000 0.776 269 P CB -0.277 31.438 31.700 0.025 0.000 0.876 270 P HA 0.224 nan 4.420 nan 0.000 0.272 270 P C 0.622 177.900 177.300 -0.038 0.000 1.223 270 P CA 0.804 63.909 63.100 0.008 0.000 0.784 270 P CB 0.072 31.813 31.700 0.069 0.000 0.923 271 G N 1.626 110.394 108.800 -0.053 0.000 2.627 271 G HA2 -0.105 3.848 3.960 -0.011 0.000 0.214 271 G HA3 -0.105 3.848 3.960 -0.011 0.000 0.214 271 G C -1.375 173.483 174.900 -0.071 0.000 1.331 271 G CA -0.552 44.520 45.100 -0.048 0.000 0.891 271 G HN 0.558 nan 8.290 nan 0.000 0.539 272 D N -0.347 120.027 120.400 -0.042 0.000 2.326 272 D HA 0.736 5.369 4.640 -0.011 0.000 0.248 272 D C 0.046 176.382 176.300 0.059 0.000 1.001 272 D CA 0.186 54.166 54.000 -0.034 0.000 0.961 272 D CB 1.501 42.260 40.800 -0.067 0.000 1.183 272 D HN 0.678 nan 8.370 nan 0.000 0.502 273 F N -1.077 118.814 119.950 -0.099 0.000 2.563 273 F HA 0.683 5.204 4.527 -0.010 0.000 0.316 273 F C -2.675 173.114 175.800 -0.017 0.000 1.076 273 F CA -2.182 55.793 58.000 -0.043 0.000 0.921 273 F CB 0.925 39.918 39.000 -0.012 0.000 1.209 273 F HN -0.037 nan 8.300 nan 0.000 0.462 274 P HA 0.349 nan 4.420 nan 0.000 0.281 274 P C -1.536 175.643 177.300 -0.203 0.000 1.252 274 P CA -0.241 62.773 63.100 -0.143 0.000 0.778 274 P CB 1.898 33.591 31.700 -0.011 0.000 0.895 275 L N 2.026 123.078 121.223 -0.286 0.000 2.333 275 L HA 0.432 4.765 4.340 -0.011 0.000 0.280 275 L C 0.027 176.863 176.870 -0.057 0.000 1.004 275 L CA -0.430 54.292 54.840 -0.198 0.000 0.820 275 L CB 1.817 43.682 42.059 -0.324 0.000 1.247 275 L HN 0.363 nan 8.230 nan 0.000 0.416 276 S N 5.247 120.962 115.700 0.025 0.000 2.416 276 S HA 0.273 4.737 4.470 -0.011 0.000 0.302 276 S C 1.418 176.061 174.600 0.073 0.000 1.120 276 S CA -0.373 57.864 58.200 0.062 0.000 1.067 276 S CB -0.259 63.002 63.200 0.102 0.000 1.057 276 S HN 0.698 nan 8.310 nan 0.000 0.518 277 I N 4.631 125.236 120.570 0.058 0.000 2.315 277 I HA -0.108 4.055 4.170 -0.011 0.000 0.248 277 I C 1.933 178.095 176.117 0.075 0.000 1.117 277 I CA 0.970 62.297 61.300 0.044 0.000 1.404 277 I CB -0.304 37.708 38.000 0.019 0.000 1.071 277 I HN 0.705 nan 8.210 nan 0.000 0.419 278 F N 2.418 122.361 119.950 -0.012 0.000 2.065 278 F HA -0.333 4.187 4.527 -0.011 0.000 0.298 278 F C 2.351 178.150 175.800 -0.001 0.000 1.112 278 F CA 2.017 60.013 58.000 -0.007 0.000 1.212 278 F CB -0.344 38.652 39.000 -0.006 0.000 0.975 278 F HN 0.103 nan 8.300 nan 0.000 0.476 279 N N 0.309 119.137 118.700 0.214 0.000 2.142 279 N HA -0.222 4.511 4.740 -0.011 0.000 0.186 279 N C 1.984 177.493 175.510 -0.002 0.000 1.023 279 N CA 1.667 54.781 53.050 0.107 0.000 0.852 279 N CB -0.691 37.887 38.487 0.152 0.000 0.998 279 N HN 0.489 nan 8.380 nan 0.000 0.424 280 M N 0.473 120.081 119.600 0.012 0.000 2.108 280 M HA -0.138 4.336 4.480 -0.011 0.000 0.261 280 M C 1.453 177.723 176.300 -0.050 0.000 1.066 280 M CA 1.465 56.762 55.300 -0.005 0.000 1.107 280 M CB 0.055 32.662 32.600 0.011 0.000 1.356 280 M HN -0.105 nan 8.290 nan 0.000 0.406 281 V N 0.562 120.420 119.914 -0.095 0.000 2.323 281 V HA -0.227 3.886 4.120 -0.011 0.000 0.244 281 V C 2.372 178.365 176.094 -0.169 0.000 1.041 281 V CA 1.461 63.686 62.300 -0.125 0.000 1.025 281 V CB -0.867 30.872 31.823 -0.141 0.000 0.656 281 V HN 0.563 nan 8.190 nan 0.000 0.451 282 L N 0.982 122.039 121.223 -0.277 0.000 2.043 282 L HA -0.159 4.175 4.340 -0.011 0.000 0.212 282 L C 1.892 178.683 176.870 -0.131 0.000 1.075 282 L CA 2.051 56.731 54.840 -0.267 0.000 0.752 282 L CB -0.702 41.131 42.059 -0.375 0.000 0.891 282 L HN 0.350 nan 8.230 nan 0.000 0.432 283 N N -0.217 118.428 118.700 -0.091 0.000 2.280 283 N HA 0.143 4.877 4.740 -0.011 0.000 0.192 283 N C 1.038 176.529 175.510 -0.033 0.000 1.109 283 N CA 0.831 53.855 53.050 -0.044 0.000 0.855 283 N CB 0.274 38.750 38.487 -0.018 0.000 0.974 283 N HN 0.421 nan 8.380 nan 0.000 0.482 284 G N 0.871 109.645 108.800 -0.043 0.000 2.273 284 G HA2 -0.252 3.701 3.960 -0.011 0.000 0.280 284 G HA3 -0.252 3.701 3.960 -0.011 0.000 0.280 284 G C -0.084 174.807 174.900 -0.014 0.000 1.047 284 G CA 0.175 45.258 45.100 -0.029 0.000 0.869 284 G HN 0.167 nan 8.290 nan 0.000 0.502 285 V N 0.200 120.109 119.914 -0.009 0.000 2.644 285 V HA 0.670 4.783 4.120 -0.011 0.000 0.295 285 V C 0.826 176.926 176.094 0.011 0.000 1.053 285 V CA 0.110 62.414 62.300 0.007 0.000 0.987 285 V CB 1.825 33.660 31.823 0.019 0.000 1.006 285 V HN 0.371 nan 8.190 nan 0.000 0.472 286 T N 3.739 118.303 114.554 0.016 0.000 2.823 286 T HA 0.615 4.959 4.350 -0.011 0.000 0.279 286 T C -0.588 174.133 174.700 0.034 0.000 0.998 286 T CA -0.363 61.747 62.100 0.017 0.000 0.994 286 T CB 1.625 70.499 68.868 0.009 0.000 0.960 286 T HN 0.356 nan 8.240 nan 0.000 0.448 287 V N 3.640 123.581 119.914 0.046 0.000 2.540 287 V HA 0.679 4.793 4.120 -0.011 0.000 0.302 287 V C -0.093 176.030 176.094 0.049 0.000 1.035 287 V CA -0.888 61.456 62.300 0.074 0.000 0.873 287 V CB 1.757 33.666 31.823 0.144 0.000 0.992 287 V HN 0.782 nan 8.190 nan 0.000 0.428 288 R N 2.865 123.390 120.500 0.042 0.000 2.533 288 R HA 0.640 4.973 4.340 -0.011 0.000 0.288 288 R C -0.135 176.176 176.300 0.018 0.000 1.039 288 R CA -0.409 55.700 56.100 0.014 0.000 0.909 288 R CB 1.882 32.183 30.300 0.002 0.000 1.195 288 R HN 0.893 nan 8.270 nan 0.000 0.438 289 G N 1.237 110.037 108.800 -0.000 0.000 2.415 289 G HA2 0.322 4.275 3.960 -0.011 0.000 0.269 289 G HA3 0.322 4.275 3.960 -0.011 0.000 0.269 289 G C -0.947 173.947 174.900 -0.010 0.000 1.209 289 G CA -0.288 44.808 45.100 -0.006 0.000 0.835 289 G HN 0.405 nan 8.290 nan 0.000 0.534 290 S N 0.636 116.333 115.700 -0.004 0.000 2.594 290 S HA 0.515 4.978 4.470 -0.011 0.000 0.296 290 S C -1.133 173.464 174.600 -0.004 0.000 1.124 290 S CA -0.609 57.601 58.200 0.017 0.000 1.011 290 S CB 1.173 64.382 63.200 0.015 0.000 1.016 290 S HN 0.605 nan 8.310 nan 0.000 0.485 291 I N 7.566 128.150 120.570 0.023 0.000 2.411 291 I HA 0.498 4.661 4.170 -0.011 0.000 0.284 291 I C 0.546 176.684 176.117 0.035 0.000 1.012 291 I CA 0.004 61.300 61.300 -0.007 0.000 1.119 291 I CB 0.644 38.641 38.000 -0.004 0.000 1.261 291 I HN 0.810 nan 8.210 nan 0.000 0.448 292 V N 4.214 124.124 119.914 -0.007 0.000 0.691 292 V HA -0.149 3.965 4.120 -0.011 0.000 0.092 292 V C 0.394 176.524 176.094 0.060 0.000 0.774 292 V CA 0.530 62.855 62.300 0.040 0.000 3.098 292 V CB -2.091 29.800 31.823 0.113 0.000 0.184 292 V HN 1.628 nan 8.190 nan 0.000 0.074 293 G N -1.178 107.677 108.800 0.093 0.000 2.677 293 G HA2 0.754 4.708 3.960 -0.011 0.000 0.291 293 G HA3 0.754 4.708 3.960 -0.011 0.000 0.291 293 G C -0.558 174.390 174.900 0.080 0.000 1.435 293 G CA 0.310 45.447 45.100 0.062 0.000 0.826 293 G HN 2.220 nan 8.290 nan 0.000 0.491 294 T N -1.620 112.946 114.554 0.021 0.000 2.701 294 T HA 0.214 4.557 4.350 -0.011 0.000 0.303 294 T C 1.538 176.270 174.700 0.052 0.000 1.030 294 T CA -0.073 62.045 62.100 0.030 0.000 1.010 294 T CB 1.044 69.870 68.868 -0.070 0.000 1.007 294 T HN 0.543 nan 8.240 nan 0.000 0.532 295 R N -0.471 120.054 120.500 0.043 0.000 2.105 295 R HA -0.041 4.292 4.340 -0.011 0.000 0.239 295 R C 2.231 178.539 176.300 0.014 0.000 1.135 295 R CA 1.134 57.244 56.100 0.017 0.000 0.967 295 R CB -0.658 29.593 30.300 -0.081 0.000 0.861 295 R HN 0.517 nan 8.270 nan 0.000 0.442 296 L N 1.221 122.440 121.223 -0.006 0.000 2.072 296 L HA -0.121 4.213 4.340 -0.011 0.000 0.205 296 L C 1.317 178.216 176.870 0.048 0.000 1.079 296 L CA 1.892 56.734 54.840 0.003 0.000 0.752 296 L CB -0.438 41.605 42.059 -0.026 0.000 0.906 296 L HN 0.040 nan 8.230 nan 0.000 0.436 297 D N -0.406 120.026 120.400 0.054 0.000 2.133 297 D HA -0.225 4.409 4.640 -0.011 0.000 0.195 297 D C 2.189 178.576 176.300 0.145 0.000 0.997 297 D CA 1.648 55.739 54.000 0.151 0.000 0.840 297 D CB -0.269 40.587 40.800 0.092 0.000 0.947 297 D HN 0.315 nan 8.370 nan 0.000 0.452 298 L N 0.977 122.256 121.223 0.093 0.000 2.017 298 L HA -0.210 4.124 4.340 -0.011 0.000 0.208 298 L C 2.306 179.211 176.870 0.058 0.000 1.073 298 L CA 1.794 56.681 54.840 0.079 0.000 0.745 298 L CB -0.913 41.199 42.059 0.088 0.000 0.894 298 L HN -0.116 nan 8.230 nan 0.000 0.432 299 Q N 0.140 119.974 119.800 0.055 0.000 2.077 299 Q HA -0.258 4.076 4.340 -0.011 0.000 0.206 299 Q C 2.116 178.130 176.000 0.024 0.000 0.989 299 Q CA 2.383 58.212 55.803 0.044 0.000 0.853 299 Q CB -0.285 28.474 28.738 0.036 0.000 0.907 299 Q HN 0.668 nan 8.270 nan 0.000 0.418 300 E N -0.524 119.693 120.200 0.028 0.000 2.085 300 E HA -0.200 4.144 4.350 -0.011 0.000 0.194 300 E C 1.987 178.553 176.600 -0.057 0.000 0.994 300 E CA 1.504 57.906 56.400 0.003 0.000 0.801 300 E CB -0.213 29.558 29.700 0.118 0.000 0.743 300 E HN 0.566 nan 8.360 nan 0.000 0.453 301 S N 0.739 116.331 115.700 -0.180 0.000 2.402 301 S HA -0.112 4.352 4.470 -0.011 0.000 0.229 301 S C 2.059 176.743 174.600 0.141 0.000 1.021 301 S CA 0.670 58.780 58.200 -0.151 0.000 0.974 301 S CB -0.393 62.684 63.200 -0.203 0.000 0.800 301 S HN 0.157 nan 8.310 nan 0.000 0.484 302 L N 1.357 122.628 121.223 0.080 0.000 2.093 302 L HA -0.068 4.266 4.340 -0.011 0.000 0.208 302 L C 2.322 179.224 176.870 0.053 0.000 1.085 302 L CA 1.427 56.314 54.840 0.077 0.000 0.755 302 L CB -0.632 41.461 42.059 0.057 0.000 0.904 302 L HN 0.229 nan 8.230 nan 0.000 0.435 303 D N -0.230 120.179 120.400 0.016 0.000 2.144 303 D HA -0.171 4.462 4.640 -0.011 0.000 0.199 303 D C 2.069 178.297 176.300 -0.120 0.000 0.984 303 D CA 1.248 55.205 54.000 -0.073 0.000 0.834 303 D CB -0.201 40.514 40.800 -0.141 0.000 0.955 303 D HN 0.174 nan 8.370 nan 0.000 0.465 304 F N 1.500 121.402 119.950 -0.081 0.000 2.095 304 F HA -0.198 4.321 4.527 -0.014 0.000 0.298 304 F C 2.523 178.245 175.800 -0.129 0.000 1.104 304 F CA 1.313 59.247 58.000 -0.110 0.000 1.232 304 F CB -0.544 38.373 39.000 -0.139 0.000 0.987 304 F HN -0.062 nan 8.300 nan 0.000 0.475 305 A N -0.058 122.812 122.820 0.083 0.000 1.873 305 A HA -0.072 4.242 4.320 -0.011 0.000 0.215 305 A C 2.404 179.981 177.584 -0.012 0.000 1.186 305 A CA 1.692 53.736 52.037 0.012 0.000 0.616 305 A CB -1.410 17.609 19.000 0.032 0.000 0.823 305 A HN 0.318 nan 8.150 nan 0.000 0.442 306 A N -0.042 122.768 122.820 -0.016 0.000 1.927 306 A HA -0.236 4.078 4.320 -0.011 0.000 0.220 306 A C 1.527 179.081 177.584 -0.051 0.000 1.185 306 A CA 2.093 54.107 52.037 -0.038 0.000 0.639 306 A CB -0.573 18.401 19.000 -0.043 0.000 0.820 306 A HN 0.446 nan 8.150 nan 0.000 0.451 307 D N -1.773 118.586 120.400 -0.068 0.000 2.328 307 D HA 0.314 4.947 4.640 -0.011 0.000 0.221 307 D C 1.321 177.587 176.300 -0.057 0.000 1.072 307 D CA 1.028 54.980 54.000 -0.079 0.000 0.850 307 D CB 0.059 40.781 40.800 -0.130 0.000 0.922 307 D HN 0.634 nan 8.370 nan 0.000 0.516 308 G N 1.225 109.999 108.800 -0.042 0.000 2.159 308 G HA2 -0.379 3.574 3.960 -0.011 0.000 0.256 308 G HA3 -0.379 3.574 3.960 -0.011 0.000 0.256 308 G C 1.212 176.093 174.900 -0.031 0.000 0.977 308 G CA 0.446 45.526 45.100 -0.034 0.000 0.652 308 G HN 0.359 nan 8.290 nan 0.000 0.531 309 K N -0.530 119.858 120.400 -0.021 0.000 2.305 309 K HA 0.383 4.697 4.320 -0.011 0.000 0.199 309 K C 1.181 177.741 176.600 -0.067 0.000 1.047 309 K CA 1.248 57.537 56.287 0.003 0.000 0.976 309 K CB 0.430 32.992 32.500 0.103 0.000 0.765 309 K HN 0.919 nan 8.250 nan 0.000 0.474 310 V N -2.000 117.839 119.914 -0.126 0.000 3.078 310 V HA 0.571 4.684 4.120 -0.011 0.000 0.311 310 V C -1.401 174.617 176.094 -0.127 0.000 1.138 310 V CA -1.089 61.071 62.300 -0.234 0.000 1.007 310 V CB 2.137 33.612 31.823 -0.580 0.000 1.045 310 V HN -0.027 nan 8.190 nan 0.000 0.432 311 K N 2.235 122.577 120.400 -0.096 0.000 2.616 311 K HA 0.726 5.040 4.320 -0.011 0.000 0.255 311 K C -0.496 176.120 176.600 0.027 0.000 0.995 311 K CA -0.070 56.203 56.287 -0.024 0.000 0.860 311 K CB 1.841 34.337 32.500 -0.008 0.000 1.264 311 K HN 1.543 nan 8.250 nan 0.000 0.451 312 A N 2.613 125.474 122.820 0.070 0.000 2.498 312 A HA 0.238 4.552 4.320 -0.011 0.000 0.239 312 A C -0.153 177.577 177.584 0.244 0.000 1.068 312 A CA 0.331 52.495 52.037 0.212 0.000 0.766 312 A CB 0.237 19.345 19.000 0.181 0.000 1.003 312 A HN 0.632 nan 8.150 nan 0.000 0.497 313 T N 3.050 117.840 114.554 0.392 0.000 2.727 313 T HA 0.488 4.832 4.350 -0.011 0.000 0.298 313 T C 0.038 174.726 174.700 -0.021 0.000 0.942 313 T CA 0.278 62.419 62.100 0.069 0.000 0.997 313 T CB -0.590 68.236 68.868 -0.069 0.000 0.917 313 T HN 0.622 nan 8.240 nan 0.000 0.487 314 I N 0.957 121.530 120.570 0.005 0.000 2.689 314 I HA 0.840 5.003 4.170 -0.011 0.000 0.299 314 I C -0.822 175.285 176.117 -0.016 0.000 1.059 314 I CA -1.266 60.034 61.300 -0.000 0.000 1.055 314 I CB 2.234 40.252 38.000 0.030 0.000 1.243 314 I HN 0.212 nan 8.210 nan 0.000 0.425 315 Q N 2.521 122.307 119.800 -0.025 0.000 2.353 315 Q HA 0.571 4.905 4.340 -0.011 0.000 0.268 315 Q C -0.768 175.213 176.000 -0.032 0.000 1.045 315 Q CA -0.532 55.255 55.803 -0.027 0.000 0.811 315 Q CB 2.160 30.878 28.738 -0.034 0.000 1.305 315 Q HN 0.902 nan 8.270 nan 0.000 0.447 316 T N -0.509 114.027 114.554 -0.031 0.000 2.913 316 T HA 0.860 5.203 4.350 -0.011 0.000 0.287 316 T C 0.326 174.990 174.700 -0.060 0.000 1.008 316 T CA -0.184 61.891 62.100 -0.041 0.000 1.067 316 T CB 1.407 70.257 68.868 -0.030 0.000 0.996 316 T HN 0.580 nan 8.240 nan 0.000 0.513 317 G N 0.877 109.626 108.800 -0.085 0.000 2.949 317 G HA2 0.660 4.614 3.960 -0.011 0.000 0.285 317 G HA3 0.660 4.614 3.960 -0.011 0.000 0.285 317 G C -1.485 173.343 174.900 -0.120 0.000 1.395 317 G CA -1.214 43.823 45.100 -0.105 0.000 0.901 317 G HN 0.778 nan 8.290 nan 0.000 0.519 318 K N -0.568 119.752 120.400 -0.134 0.000 2.267 318 K HA 0.413 4.727 4.320 -0.011 0.000 0.246 318 K C 0.842 177.329 176.600 -0.189 0.000 0.954 318 K CA -0.869 55.336 56.287 -0.137 0.000 0.824 318 K CB 2.563 35.001 32.500 -0.103 0.000 1.167 318 K HN 0.229 nan 8.250 nan 0.000 0.431 319 L N 2.056 123.165 121.223 -0.191 0.000 2.081 319 L HA -0.224 4.110 4.340 -0.011 0.000 0.212 319 L C 1.415 178.160 176.870 -0.209 0.000 1.080 319 L CA 2.065 56.764 54.840 -0.234 0.000 0.754 319 L CB -0.244 41.711 42.059 -0.173 0.000 0.893 319 L HN 0.666 nan 8.230 nan 0.000 0.433 320 E N -0.373 119.739 120.200 -0.147 0.000 2.204 320 E HA -0.170 4.174 4.350 -0.011 0.000 0.195 320 E C 1.403 177.924 176.600 -0.131 0.000 0.990 320 E CA 1.213 57.542 56.400 -0.118 0.000 0.821 320 E CB -0.280 29.369 29.700 -0.085 0.000 0.750 320 E HN 0.524 nan 8.360 nan 0.000 0.477 321 D N -0.118 120.189 120.400 -0.155 0.000 2.324 321 D HA -0.029 4.604 4.640 -0.011 0.000 0.235 321 D C 1.409 177.579 176.300 -0.216 0.000 1.095 321 D CA 0.032 53.940 54.000 -0.153 0.000 0.871 321 D CB 0.074 40.790 40.800 -0.140 0.000 0.906 321 D HN 0.142 nan 8.370 nan 0.000 0.522 322 I N 1.435 121.834 120.570 -0.285 0.000 2.264 322 I HA -0.252 3.911 4.170 -0.011 0.000 0.248 322 I C 1.565 177.442 176.117 -0.401 0.000 1.111 322 I CA 1.325 62.348 61.300 -0.461 0.000 1.382 322 I CB -0.156 37.517 38.000 -0.545 0.000 1.060 322 I HN -0.095 nan 8.210 nan 0.000 0.418 323 N N 1.042 119.634 118.700 -0.180 0.000 2.120 323 N HA -0.102 4.631 4.740 -0.011 0.000 0.188 323 N C 1.897 177.399 175.510 -0.013 0.000 1.024 323 N CA 1.594 54.625 53.050 -0.031 0.000 0.852 323 N CB -0.485 38.005 38.487 0.005 0.000 1.003 323 N HN 0.507 nan 8.380 nan 0.000 0.424 324 A N 1.155 123.940 122.820 -0.059 0.000 1.930 324 A HA -0.033 4.281 4.320 -0.011 0.000 0.217 324 A C 2.327 179.884 177.584 -0.045 0.000 1.175 324 A CA 0.764 52.776 52.037 -0.040 0.000 0.627 324 A CB -0.573 18.396 19.000 -0.053 0.000 0.815 324 A HN 0.183 nan 8.150 nan 0.000 0.443 325 I N -1.584 118.917 120.570 -0.114 0.000 2.226 325 I HA -0.230 3.933 4.170 -0.011 0.000 0.245 325 I C 2.158 178.274 176.117 -0.002 0.000 1.100 325 I CA 1.150 62.377 61.300 -0.121 0.000 1.374 325 I CB -0.359 37.490 38.000 -0.252 0.000 1.057 325 I HN 0.248 nan 8.210 nan 0.000 0.413 326 F N 1.200 121.112 119.950 -0.063 0.000 2.171 326 F HA -0.209 4.311 4.527 -0.011 0.000 0.300 326 F C 2.296 178.053 175.800 -0.070 0.000 1.090 326 F CA 1.085 59.040 58.000 -0.074 0.000 1.293 326 F CB -1.023 37.943 39.000 -0.057 0.000 1.013 326 F HN 0.141 nan 8.300 nan 0.000 0.486 327 D N 0.223 120.704 120.400 0.135 0.000 2.104 327 D HA -0.170 4.463 4.640 -0.011 0.000 0.194 327 D C 1.889 178.215 176.300 0.043 0.000 0.994 327 D CA 1.519 55.556 54.000 0.062 0.000 0.830 327 D CB -0.448 40.374 40.800 0.037 0.000 0.959 327 D HN 0.205 nan 8.370 nan 0.000 0.452 328 D N 0.085 120.507 120.400 0.036 0.000 2.097 328 D HA -0.143 4.490 4.640 -0.011 0.000 0.195 328 D C 2.086 178.407 176.300 0.036 0.000 0.989 328 D CA 0.555 54.569 54.000 0.024 0.000 0.827 328 D CB -0.348 40.456 40.800 0.006 0.000 0.966 328 D HN 0.223 nan 8.370 nan 0.000 0.456 329 M N 0.456 120.086 119.600 0.051 0.000 2.067 329 M HA -0.192 4.281 4.480 -0.011 0.000 0.260 329 M C 2.289 178.608 176.300 0.032 0.000 1.069 329 M CA 1.519 56.847 55.300 0.047 0.000 1.117 329 M CB 0.079 32.701 32.600 0.037 0.000 1.334 329 M HN -0.174 nan 8.290 nan 0.000 0.407 330 R N 0.015 120.509 120.500 -0.009 0.000 2.103 330 R HA -0.213 4.121 4.340 -0.011 0.000 0.242 330 R C 1.637 177.962 176.300 0.042 0.000 1.142 330 R CA 2.243 58.343 56.100 -0.000 0.000 0.960 330 R CB -0.242 30.045 30.300 -0.022 0.000 0.858 330 R HN 0.612 nan 8.270 nan 0.000 0.439 331 Q N -1.307 118.514 119.800 0.036 0.000 2.360 331 Q HA 0.134 4.467 4.340 -0.011 0.000 0.202 331 Q C 0.473 176.495 176.000 0.037 0.000 0.915 331 Q CA 0.402 56.225 55.803 0.034 0.000 0.943 331 Q CB 1.020 29.773 28.738 0.024 0.000 1.064 331 Q HN 0.628 nan 8.270 nan 0.000 0.511 332 G N 1.851 110.680 108.800 0.049 0.000 2.198 332 G HA2 -0.227 3.726 3.960 -0.011 0.000 0.257 332 G HA3 -0.227 3.726 3.960 -0.011 0.000 0.257 332 G C 0.033 174.951 174.900 0.030 0.000 1.042 332 G CA 0.069 45.198 45.100 0.048 0.000 0.791 332 G HN 0.292 nan 8.290 nan 0.000 0.502 333 N N -0.079 118.636 118.700 0.025 0.000 2.389 333 N HA 0.298 5.031 4.740 -0.011 0.000 0.260 333 N C 0.232 175.745 175.510 0.004 0.000 1.191 333 N CA 0.103 53.159 53.050 0.011 0.000 0.885 333 N CB 0.351 38.842 38.487 0.007 0.000 1.162 333 N HN 0.523 nan 8.380 nan 0.000 0.512 334 I N 0.547 121.122 120.570 0.008 0.000 2.378 334 I HA 0.162 4.325 4.170 -0.011 0.000 0.291 334 I C 0.527 176.627 176.117 -0.028 0.000 0.992 334 I CA -0.675 60.621 61.300 -0.008 0.000 1.154 334 I CB 1.975 39.980 38.000 0.008 0.000 1.315 334 I HN -0.092 nan 8.210 nan 0.000 0.448 335 E N 6.073 126.241 120.200 -0.053 0.000 1.996 335 E HA 0.419 4.762 4.350 -0.011 0.000 0.280 335 E C 0.722 177.211 176.600 -0.184 0.000 1.092 335 E CA 0.396 56.743 56.400 -0.089 0.000 0.862 335 E CB 0.337 29.996 29.700 -0.068 0.000 1.066 335 E HN 0.848 nan 8.360 nan 0.000 0.396 336 G N 4.265 112.891 108.800 -0.291 0.000 2.588 336 G HA2 -0.314 3.640 3.960 -0.011 0.000 0.273 336 G HA3 -0.314 3.640 3.960 -0.011 0.000 0.273 336 G C -0.342 174.414 174.900 -0.240 0.000 1.211 336 G CA 0.212 44.923 45.100 -0.647 0.000 0.958 336 G HN 0.598 nan 8.290 nan 0.000 0.543 337 R N -0.017 120.399 120.500 -0.139 0.000 2.686 337 R HA 0.720 5.054 4.340 -0.011 0.000 0.286 337 R C -0.443 175.854 176.300 -0.005 0.000 0.969 337 R CA -0.977 55.131 56.100 0.012 0.000 0.898 337 R CB 0.983 31.349 30.300 0.110 0.000 1.183 337 R HN 0.507 nan 8.270 nan 0.000 0.456 338 I N 4.344 124.915 120.570 0.001 0.000 2.331 338 I HA 0.353 4.516 4.170 -0.011 0.000 0.292 338 I C -0.461 175.638 176.117 -0.029 0.000 0.998 338 I CA -0.729 60.554 61.300 -0.028 0.000 1.267 338 I CB 1.510 39.476 38.000 -0.057 0.000 1.386 338 I HN 0.268 nan 8.210 nan 0.000 0.476 339 V N 7.201 127.093 119.914 -0.037 0.000 2.444 339 V HA 0.392 4.505 4.120 -0.011 0.000 0.294 339 V C 0.322 176.367 176.094 -0.082 0.000 1.022 339 V CA -0.689 61.589 62.300 -0.037 0.000 0.850 339 V CB 1.779 33.605 31.823 0.005 0.000 0.992 339 V HN 0.628 nan 8.190 nan 0.000 0.426 340 M N 4.017 123.535 119.600 -0.137 0.000 2.200 340 M HA 0.272 4.746 4.480 -0.011 0.000 0.355 340 M C -0.199 176.032 176.300 -0.116 0.000 1.283 340 M CA 0.121 55.322 55.300 -0.166 0.000 1.124 340 M CB 0.423 32.858 32.600 -0.274 0.000 1.625 340 M HN 0.544 nan 8.290 nan 0.000 0.463 341 D N 3.682 124.023 120.400 -0.098 0.000 2.412 341 D HA 0.237 4.870 4.640 -0.011 0.000 0.224 341 D C -0.196 176.050 176.300 -0.089 0.000 1.093 341 D CA -0.386 53.570 54.000 -0.074 0.000 0.850 341 D CB 0.983 41.757 40.800 -0.044 0.000 1.046 341 D HN 0.411 nan 8.370 nan 0.000 0.507 342 L N 3.155 124.315 121.223 -0.106 0.000 2.612 342 L HA 0.110 4.444 4.340 -0.011 0.000 0.230 342 L C 1.463 178.278 176.870 -0.093 0.000 1.140 342 L CA 0.217 54.991 54.840 -0.110 0.000 0.896 342 L CB -0.646 41.331 42.059 -0.138 0.000 1.065 342 L HN 0.437 nan 8.230 nan 0.000 0.447 343 T N 0.000 114.513 114.554 -0.069 0.000 3.816 343 T HA 0.000 4.344 4.350 -0.011 0.000 0.228 343 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 343 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 343 T HN 0.000 nan 8.240 nan 0.000 0.658