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 1imd_1_B DATA FIRST_RESID 5 DATA SEQUENCE WQECMDYAVT LARQAGEVVc EAIKNEMNVM LKSSPVDLVT ATDQKVEKML DATA SEQUENCE ISSIKEKYPS HSFIGEESVA AGEKSILTDN PTWIIDPIDG TTNFVHRFPF DATA SEQUENCE VAVSIGFAVN KKIEFGVVYS cVEGKMYTAR KGKGAFCNGQ KLQVSQQEDI DATA SEQUENCE TKSLLVTELG SSRTPETVRM VLSNMEKLFC IPVHGIRSVG TAAVNMCLVA DATA SEQUENCE TGGADAYYEM GIHCWDVAGA GIIVTEAGGV LMDVTGGPFD LMSRRVIAAN DATA SEQUENCE NRILAERIAK EIQVIPLQRD DED 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.480 176.519 -0.066 0.000 1.175 5 W CA 0.000 57.394 57.345 0.081 0.000 1.226 5 W CB 0.000 29.541 29.460 0.135 0.000 1.126 6 Q N 1.872 121.784 119.800 0.186 0.000 2.079 6 Q HA -0.170 4.170 4.340 -0.001 0.000 0.200 6 Q C 1.827 177.839 176.000 0.019 0.000 0.974 6 Q CA 2.368 58.179 55.803 0.013 0.000 0.840 6 Q CB -0.351 28.400 28.738 0.020 0.000 0.898 6 Q HN 0.387 nan 8.270 nan 0.000 0.430 7 E N -0.885 119.392 120.200 0.128 0.000 2.021 7 E HA -0.240 4.109 4.350 -0.001 0.000 0.200 7 E C 1.921 178.681 176.600 0.267 0.000 1.015 7 E CA 1.926 58.436 56.400 0.183 0.000 0.824 7 E CB -0.245 29.590 29.700 0.225 0.000 0.762 7 E HN 0.505 nan 8.360 nan 0.000 0.454 8 C N 0.908 120.420 119.300 0.354 0.000 2.403 8 C HA -0.170 4.290 4.460 -0.001 0.000 0.277 8 C C 2.779 177.830 174.990 0.103 0.000 1.248 8 C CA 0.988 60.205 59.018 0.332 0.000 1.762 8 C CB -0.963 26.862 27.740 0.141 0.000 2.014 8 C HN 0.577 nan 8.230 nan 0.000 0.486 9 M N 0.582 119.948 119.600 -0.390 0.000 2.248 9 M HA -0.075 4.405 4.480 -0.001 0.000 0.265 9 M C 1.572 177.673 176.300 -0.332 0.000 1.079 9 M CA 1.594 56.312 55.300 -0.970 0.000 1.150 9 M CB -0.395 31.312 32.600 -1.488 0.000 1.366 9 M HN 0.282 nan 8.290 nan 0.000 0.433 10 D N -0.589 119.731 120.400 -0.134 0.000 2.269 10 D HA -0.149 4.491 4.640 -0.001 0.000 0.208 10 D C 1.553 177.919 176.300 0.111 0.000 0.963 10 D CA 0.880 54.867 54.000 -0.023 0.000 0.864 10 D CB -0.162 40.638 40.800 -0.000 0.000 0.936 10 D HN 0.389 nan 8.370 nan 0.000 0.505 11 Y N 1.690 122.017 120.300 0.044 0.000 2.263 11 Y HA -0.024 4.525 4.550 -0.001 0.000 0.292 11 Y C 2.216 178.180 175.900 0.106 0.000 1.130 11 Y CA 0.881 59.043 58.100 0.104 0.000 1.179 11 Y CB -0.491 38.094 38.460 0.208 0.000 0.998 11 Y HN -0.071 nan 8.280 nan 0.000 0.532 12 A N -0.650 122.244 122.820 0.124 0.000 1.877 12 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 12 A C 2.405 180.000 177.584 0.019 0.000 1.186 12 A CA 2.156 54.282 52.037 0.147 0.000 0.620 12 A CB -1.327 17.886 19.000 0.356 0.000 0.822 12 A HN 0.261 nan 8.150 nan 0.000 0.443 13 V N -0.779 119.129 119.914 -0.009 0.000 2.392 13 V HA -0.216 3.903 4.120 -0.001 0.000 0.249 13 V C 2.714 178.751 176.094 -0.095 0.000 1.059 13 V CA 2.470 64.745 62.300 -0.041 0.000 1.051 13 V CB -0.951 30.842 31.823 -0.051 0.000 0.658 13 V HN 0.656 nan 8.190 nan 0.000 0.455 14 T N -0.666 113.835 114.554 -0.089 0.000 2.896 14 T HA -0.051 4.298 4.350 -0.001 0.000 0.263 14 T C 1.789 176.398 174.700 -0.151 0.000 1.050 14 T CA 0.881 62.919 62.100 -0.103 0.000 1.140 14 T CB -0.125 68.725 68.868 -0.030 0.000 0.877 14 T HN 0.178 nan 8.240 nan 0.000 0.457 15 L N 1.391 122.485 121.223 -0.216 0.000 2.046 15 L HA 0.133 4.472 4.340 -0.001 0.000 0.208 15 L C 2.792 179.594 176.870 -0.113 0.000 1.077 15 L CA 1.762 56.475 54.840 -0.212 0.000 0.747 15 L CB -1.367 40.505 42.059 -0.312 0.000 0.896 15 L HN 0.251 nan 8.230 nan 0.000 0.432 16 A N -0.847 121.924 122.820 -0.080 0.000 1.892 16 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 16 A C 2.552 180.044 177.584 -0.154 0.000 1.188 16 A CA 2.055 54.074 52.037 -0.031 0.000 0.631 16 A CB -0.582 18.425 19.000 0.010 0.000 0.822 16 A HN 0.367 nan 8.150 nan 0.000 0.447 17 R N -0.962 119.335 120.500 -0.338 0.000 2.115 17 R HA -0.114 4.226 4.340 -0.001 0.000 0.230 17 R C 2.441 178.631 176.300 -0.184 0.000 1.111 17 R CA 1.499 57.294 56.100 -0.509 0.000 0.976 17 R CB -0.207 29.828 30.300 -0.442 0.000 0.870 17 R HN 0.729 nan 8.270 nan 0.000 0.445 18 Q N -0.582 119.154 119.800 -0.107 0.000 2.046 18 Q HA -0.103 4.236 4.340 -0.001 0.000 0.200 18 Q C 2.126 178.130 176.000 0.006 0.000 0.975 18 Q CA 1.527 57.306 55.803 -0.041 0.000 0.836 18 Q CB -0.087 28.622 28.738 -0.049 0.000 0.896 18 Q HN 0.378 nan 8.270 nan 0.000 0.428 19 A N 0.817 123.642 122.820 0.009 0.000 1.892 19 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 19 A C 2.241 179.896 177.584 0.118 0.000 1.188 19 A CA 1.969 54.035 52.037 0.048 0.000 0.631 19 A CB -1.446 17.584 19.000 0.051 0.000 0.822 19 A HN 0.537 nan 8.150 nan 0.000 0.447 20 G N -0.752 108.183 108.800 0.224 0.000 2.440 20 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 20 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 20 G C 1.416 176.482 174.900 0.277 0.000 1.154 20 G CA 1.049 46.403 45.100 0.422 0.000 0.767 20 G HN 0.676 nan 8.290 nan 0.000 0.552 21 E N -0.136 120.179 120.200 0.191 0.000 2.118 21 E HA -0.096 4.253 4.350 -0.001 0.000 0.195 21 E C 2.732 179.392 176.600 0.100 0.000 0.992 21 E CA 0.993 57.468 56.400 0.124 0.000 0.804 21 E CB -0.105 29.636 29.700 0.069 0.000 0.741 21 E HN 0.326 nan 8.360 nan 0.000 0.458 22 V N 0.719 120.686 119.914 0.088 0.000 2.295 22 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 22 V C 2.314 178.478 176.094 0.116 0.000 1.049 22 V CA 1.378 63.725 62.300 0.078 0.000 1.024 22 V CB -0.403 31.451 31.823 0.052 0.000 0.648 22 V HN 0.138 nan 8.190 nan 0.000 0.447 23 V N -1.313 118.682 119.914 0.134 0.000 2.343 23 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 23 V C 2.381 178.654 176.094 0.298 0.000 1.051 23 V CA 2.188 64.615 62.300 0.212 0.000 1.036 23 V CB -0.649 31.250 31.823 0.127 0.000 0.654 23 V HN 0.638 nan 8.190 nan 0.000 0.451 24 c N -0.517 118.189 118.600 0.176 0.000 2.539 24 c HA -0.003 4.566 4.570 -0.001 0.000 0.268 24 c C 2.612 176.747 174.090 0.075 0.000 1.395 24 c CA 0.617 57.014 56.329 0.114 0.000 1.757 24 c CB -0.814 41.737 42.510 0.069 0.000 1.851 24 c HN 0.662 nan 8.230 nan 0.000 0.545 25 E N 1.187 121.438 120.200 0.086 0.000 2.046 25 E HA -0.103 4.247 4.350 -0.001 0.000 0.190 25 E C 2.213 178.843 176.600 0.051 0.000 0.982 25 E CA 1.132 57.566 56.400 0.056 0.000 0.800 25 E CB -0.105 29.629 29.700 0.056 0.000 0.756 25 E HN 0.555 nan 8.360 nan 0.000 0.449 26 A N 0.984 123.868 122.820 0.106 0.000 2.067 26 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 26 A C 2.090 179.643 177.584 -0.051 0.000 1.158 26 A CA 0.702 52.804 52.037 0.109 0.000 0.661 26 A CB -0.466 18.711 19.000 0.296 0.000 0.801 26 A HN 0.474 nan 8.150 nan 0.000 0.452 27 I N -1.416 119.089 120.570 -0.108 0.000 2.928 27 I HA -0.089 4.080 4.170 -0.001 0.000 0.266 27 I C 1.624 177.607 176.117 -0.224 0.000 1.234 27 I CA 0.789 61.865 61.300 -0.374 0.000 1.483 27 I CB 0.042 37.900 38.000 -0.237 0.000 1.097 27 I HN 0.089 nan 8.210 nan 0.000 0.455 28 K N 1.456 121.789 120.400 -0.113 0.000 2.228 28 K HA 0.022 4.341 4.320 -0.001 0.000 0.202 28 K C 0.471 177.024 176.600 -0.077 0.000 1.051 28 K CA 0.513 56.752 56.287 -0.079 0.000 0.960 28 K CB -0.226 32.249 32.500 -0.042 0.000 0.743 28 K HN 0.594 nan 8.250 nan 0.000 0.458 29 N N 0.156 118.808 118.700 -0.080 0.000 3.369 29 N HA 0.108 4.848 4.740 -0.001 0.000 0.362 29 N C -0.438 175.030 175.510 -0.070 0.000 1.523 29 N CA -0.704 52.309 53.050 -0.061 0.000 0.684 29 N CB 0.689 39.157 38.487 -0.032 0.000 1.796 29 N HN -0.210 nan 8.380 nan 0.000 0.641 30 E N 0.064 120.239 120.200 -0.043 0.000 2.373 30 E HA 0.208 4.557 4.350 -0.001 0.000 0.267 30 E C -0.785 175.798 176.600 -0.028 0.000 1.032 30 E CA 0.339 56.717 56.400 -0.037 0.000 0.889 30 E CB 0.767 30.453 29.700 -0.022 0.000 0.984 30 E HN 0.306 nan 8.360 nan 0.000 0.425 31 M N 2.248 121.831 119.600 -0.028 0.000 2.457 31 M HA 0.254 4.733 4.480 -0.001 0.000 0.300 31 M C -0.950 175.355 176.300 0.008 0.000 1.141 31 M CA -0.377 54.921 55.300 -0.003 0.000 0.901 31 M CB 2.010 34.593 32.600 -0.030 0.000 1.687 31 M HN 0.335 nan 8.290 nan 0.000 0.449 32 N N 1.529 120.247 118.700 0.031 0.000 2.485 32 N HA 0.398 5.138 4.740 -0.001 0.000 0.243 32 N C -1.497 174.033 175.510 0.033 0.000 0.987 32 N CA -0.437 52.626 53.050 0.023 0.000 0.940 32 N CB 1.248 39.748 38.487 0.021 0.000 1.122 32 N HN 0.220 nan 8.380 nan 0.000 0.509 33 V N 3.927 123.853 119.914 0.020 0.000 2.350 33 V HA 0.396 4.515 4.120 -0.001 0.000 0.276 33 V C 0.152 176.255 176.094 0.016 0.000 1.028 33 V CA -0.340 61.975 62.300 0.024 0.000 0.860 33 V CB 0.903 32.731 31.823 0.009 0.000 0.990 33 V HN 0.633 nan 8.190 nan 0.000 0.453 34 M N 4.658 124.269 119.600 0.018 0.000 2.821 34 M HA 0.657 5.137 4.480 -0.001 0.000 0.304 34 M C -0.863 175.445 176.300 0.014 0.000 1.233 34 M CA -0.562 54.745 55.300 0.012 0.000 0.851 34 M CB 1.968 34.571 32.600 0.006 0.000 1.723 34 M HN 0.325 nan 8.290 nan 0.000 0.493 35 L N 0.820 122.050 121.223 0.011 0.000 2.325 35 L HA 0.488 4.828 4.340 -0.001 0.000 0.278 35 L C 0.271 177.148 176.870 0.011 0.000 1.023 35 L CA -0.732 54.117 54.840 0.015 0.000 0.811 35 L CB 1.449 43.517 42.059 0.015 0.000 1.249 35 L HN 0.721 nan 8.230 nan 0.000 0.431 36 K N 1.015 121.424 120.400 0.015 0.000 3.590 36 K HA 0.194 4.514 4.320 -0.001 0.000 0.170 36 K C 1.641 178.253 176.600 0.020 0.000 1.138 36 K CA 0.152 56.446 56.287 0.012 0.000 1.560 36 K CB -0.248 32.260 32.500 0.013 0.000 2.149 36 K HN 0.492 nan 8.250 nan 0.000 0.487 37 S N 1.162 116.880 115.700 0.030 0.000 2.400 37 S HA -0.102 4.367 4.470 -0.001 0.000 0.232 37 S C 1.128 175.745 174.600 0.029 0.000 1.025 37 S CA 1.299 59.519 58.200 0.034 0.000 0.993 37 S CB -0.183 63.046 63.200 0.048 0.000 0.808 37 S HN 0.553 nan 8.310 nan 0.000 0.478 38 S N -1.137 114.581 115.700 0.029 0.000 2.672 38 S HA 0.452 4.921 4.470 -0.001 0.000 0.271 38 S C -2.944 171.671 174.600 0.025 0.000 1.171 38 S CA -1.271 56.944 58.200 0.026 0.000 0.817 38 S CB 0.910 64.127 63.200 0.028 0.000 1.150 38 S HN -0.173 nan 8.310 nan 0.000 0.478 39 P HA -0.096 nan 4.420 nan 0.000 0.217 39 P C 1.468 178.786 177.300 0.030 0.000 1.148 39 P CA 1.716 64.829 63.100 0.023 0.000 0.834 39 P CB -0.164 31.548 31.700 0.020 0.000 0.783 40 V N -5.068 114.865 119.914 0.032 0.000 3.565 40 V HA 0.209 4.329 4.120 -0.001 0.000 0.260 40 V C 0.789 176.912 176.094 0.047 0.000 1.231 40 V CA 0.300 62.624 62.300 0.040 0.000 1.100 40 V CB -0.782 31.060 31.823 0.032 0.000 0.807 40 V HN -0.100 nan 8.190 nan 0.000 0.454 41 D N 2.233 122.660 120.400 0.045 0.000 2.435 41 D HA 0.343 4.982 4.640 -0.001 0.000 0.230 41 D C 0.021 176.348 176.300 0.046 0.000 1.215 41 D CA 0.157 54.188 54.000 0.052 0.000 0.947 41 D CB -0.207 40.625 40.800 0.054 0.000 1.048 41 D HN 0.478 nan 8.370 nan 0.000 0.512 42 L N 2.042 123.296 121.223 0.052 0.000 2.431 42 L HA 0.735 5.074 4.340 -0.001 0.000 0.260 42 L C 0.185 177.076 176.870 0.036 0.000 1.098 42 L CA -1.120 53.748 54.840 0.046 0.000 0.800 42 L CB 1.456 43.551 42.059 0.061 0.000 1.210 42 L HN 0.044 nan 8.230 nan 0.000 0.465 43 V N -0.316 119.615 119.914 0.028 0.000 3.167 43 V HA 0.562 4.681 4.120 -0.001 0.000 0.293 43 V C -0.684 175.424 176.094 0.022 0.000 1.379 43 V CA -0.049 62.257 62.300 0.009 0.000 1.019 43 V CB 2.612 34.423 31.823 -0.020 0.000 1.115 43 V HN 1.022 nan 8.190 nan 0.000 0.442 44 T N 2.413 116.978 114.554 0.018 0.000 2.926 44 T HA 0.785 5.135 4.350 -0.001 0.000 0.289 44 T C 1.186 175.894 174.700 0.012 0.000 1.054 44 T CA 0.064 62.196 62.100 0.054 0.000 1.015 44 T CB 1.792 70.766 68.868 0.176 0.000 1.167 44 T HN 1.769 nan 8.240 nan 0.000 0.526 45 A N 0.988 123.826 122.820 0.030 0.000 1.917 45 A HA -0.040 4.280 4.320 -0.001 0.000 0.219 45 A C 2.317 179.898 177.584 -0.004 0.000 1.182 45 A CA 2.480 54.523 52.037 0.010 0.000 0.633 45 A CB -1.891 17.123 19.000 0.023 0.000 0.819 45 A HN 0.953 nan 8.150 nan 0.000 0.448 46 T N 0.058 114.623 114.554 0.019 0.000 2.788 46 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 46 T C 1.385 176.013 174.700 -0.121 0.000 1.044 46 T CA 1.711 63.795 62.100 -0.025 0.000 1.139 46 T CB -0.514 68.368 68.868 0.023 0.000 0.867 46 T HN 0.613 nan 8.240 nan 0.000 0.454 47 D N 1.164 121.466 120.400 -0.164 0.000 2.087 47 D HA -0.116 4.524 4.640 -0.001 0.000 0.192 47 D C 2.479 178.705 176.300 -0.123 0.000 0.993 47 D CA 1.242 55.138 54.000 -0.173 0.000 0.828 47 D CB -0.135 40.573 40.800 -0.153 0.000 0.968 47 D HN 0.464 nan 8.370 nan 0.000 0.448 48 Q N 0.183 119.925 119.800 -0.096 0.000 2.046 48 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 48 Q C 2.060 178.015 176.000 -0.076 0.000 0.975 48 Q CA 0.743 56.494 55.803 -0.087 0.000 0.836 48 Q CB -0.038 28.658 28.738 -0.070 0.000 0.896 48 Q HN 0.094 nan 8.270 nan 0.000 0.428 49 K N 0.760 121.125 120.400 -0.059 0.000 2.052 49 K HA -0.217 4.102 4.320 -0.001 0.000 0.215 49 K C 1.966 178.533 176.600 -0.056 0.000 1.053 49 K CA 1.767 58.025 56.287 -0.048 0.000 0.934 49 K CB -0.336 32.148 32.500 -0.027 0.000 0.717 49 K HN 0.117 nan 8.250 nan 0.000 0.450 50 V N 0.934 120.810 119.914 -0.062 0.000 2.427 50 V HA -0.193 3.926 4.120 -0.001 0.000 0.248 50 V C 2.434 178.488 176.094 -0.066 0.000 1.051 50 V CA 2.065 64.331 62.300 -0.057 0.000 1.048 50 V CB -0.452 31.335 31.823 -0.059 0.000 0.666 50 V HN 0.459 nan 8.190 nan 0.000 0.456 51 E N 0.231 120.381 120.200 -0.083 0.000 2.077 51 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 51 E C 2.264 178.801 176.600 -0.104 0.000 0.989 51 E CA 1.337 57.683 56.400 -0.090 0.000 0.800 51 E CB -0.023 29.608 29.700 -0.116 0.000 0.746 51 E HN 0.545 nan 8.360 nan 0.000 0.452 52 K N 0.154 120.492 120.400 -0.104 0.000 2.057 52 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 52 K C 2.254 178.784 176.600 -0.116 0.000 1.050 52 K CA 1.509 57.725 56.287 -0.117 0.000 0.935 52 K CB -0.185 32.258 32.500 -0.095 0.000 0.715 52 K HN 0.258 nan 8.250 nan 0.000 0.439 53 M N 1.068 120.616 119.600 -0.087 0.000 2.065 53 M HA -0.228 4.251 4.480 -0.001 0.000 0.259 53 M C 1.915 178.158 176.300 -0.094 0.000 1.071 53 M CA 1.741 56.995 55.300 -0.077 0.000 1.109 53 M CB -0.235 32.333 32.600 -0.054 0.000 1.313 53 M HN 0.118 nan 8.290 nan 0.000 0.408 54 L N 0.422 121.592 121.223 -0.088 0.000 2.043 54 L HA -0.274 4.066 4.340 -0.001 0.000 0.212 54 L C 2.464 179.256 176.870 -0.130 0.000 1.075 54 L CA 1.481 56.266 54.840 -0.091 0.000 0.752 54 L CB -0.690 41.347 42.059 -0.037 0.000 0.891 54 L HN 0.488 nan 8.230 nan 0.000 0.432 55 I N -1.455 119.000 120.570 -0.193 0.000 2.406 55 I HA -0.169 4.000 4.170 -0.001 0.000 0.249 55 I C 2.371 178.233 176.117 -0.426 0.000 1.122 55 I CA 0.765 61.800 61.300 -0.442 0.000 1.431 55 I CB -0.196 37.453 38.000 -0.585 0.000 1.087 55 I HN 0.121 nan 8.210 nan 0.000 0.424 56 S N 0.048 115.597 115.700 -0.252 0.000 2.474 56 S HA -0.093 4.377 4.470 -0.001 0.000 0.235 56 S C 2.103 176.648 174.600 -0.092 0.000 0.997 56 S CA 0.965 59.063 58.200 -0.169 0.000 0.949 56 S CB -0.034 63.096 63.200 -0.117 0.000 0.766 56 S HN 0.319 nan 8.310 nan 0.000 0.517 57 S N 0.634 116.287 115.700 -0.077 0.000 2.439 57 S HA 0.245 4.715 4.470 -0.001 0.000 0.224 57 S C 1.595 176.266 174.600 0.117 0.000 1.029 57 S CA 0.237 58.451 58.200 0.022 0.000 0.946 57 S CB -0.035 63.152 63.200 -0.023 0.000 0.797 57 S HN 0.426 nan 8.310 nan 0.000 0.504 58 I N 0.713 121.281 120.570 -0.004 0.000 2.429 58 I HA 0.045 4.214 4.170 -0.001 0.000 0.247 58 I C 2.331 178.552 176.117 0.172 0.000 1.099 58 I CA 0.709 62.001 61.300 -0.013 0.000 1.422 58 I CB -0.220 37.511 38.000 -0.447 0.000 1.112 58 I HN 0.095 nan 8.210 nan 0.000 0.430 59 K N 1.093 121.583 120.400 0.150 0.000 2.152 59 K HA -0.266 4.053 4.320 -0.001 0.000 0.206 59 K C 1.962 178.623 176.600 0.102 0.000 1.048 59 K CA 1.604 57.989 56.287 0.163 0.000 0.933 59 K CB 0.015 32.446 32.500 -0.115 0.000 0.721 59 K HN 0.282 nan 8.250 nan 0.000 0.447 60 E N 0.772 121.011 120.200 0.064 0.000 2.000 60 E HA -0.239 4.110 4.350 -0.001 0.000 0.199 60 E C 1.854 178.480 176.600 0.043 0.000 1.011 60 E CA 1.628 58.055 56.400 0.046 0.000 0.836 60 E CB 0.036 29.761 29.700 0.042 0.000 0.778 60 E HN 0.073 nan 8.360 nan 0.000 0.462 61 K N -1.024 119.421 120.400 0.076 0.000 2.366 61 K HA -0.059 4.260 4.320 -0.001 0.000 0.198 61 K C -0.317 176.122 176.600 -0.269 0.000 1.044 61 K CA 0.476 56.678 56.287 -0.140 0.000 0.973 61 K CB 0.317 32.632 32.500 -0.309 0.000 0.767 61 K HN 0.242 nan 8.250 nan 0.000 0.475 62 Y N -0.229 120.015 120.300 -0.094 0.000 2.535 62 Y HA 0.263 4.812 4.550 -0.001 0.000 0.351 62 Y C -2.195 173.625 175.900 -0.134 0.000 1.050 62 Y CA -3.043 54.926 58.100 -0.218 0.000 1.168 62 Y CB 0.924 39.025 38.460 -0.598 0.000 1.116 62 Y HN -0.006 nan 8.280 nan 0.000 0.654 63 P HA -0.062 nan 4.420 nan 0.000 0.233 63 P C 0.879 178.308 177.300 0.215 0.000 1.167 63 P CA 0.991 64.196 63.100 0.175 0.000 0.770 63 P CB 0.367 32.132 31.700 0.107 0.000 0.837 64 S N -1.603 114.236 115.700 0.232 0.000 2.474 64 S HA -0.088 4.382 4.470 -0.001 0.000 0.235 64 S C 0.941 175.786 174.600 0.409 0.000 0.997 64 S CA 0.470 58.852 58.200 0.304 0.000 0.949 64 S CB -1.109 62.301 63.200 0.349 0.000 0.766 64 S HN 0.433 nan 8.310 nan 0.000 0.517 65 H N 1.221 120.415 119.070 0.207 0.000 2.488 65 H HA 0.433 4.989 4.556 -0.001 0.000 0.347 65 H C 0.222 175.563 175.328 0.021 0.000 1.174 65 H CA -0.793 55.314 56.048 0.099 0.000 1.307 65 H CB 0.919 30.775 29.762 0.156 0.000 1.517 65 H HN 0.177 nan 8.280 nan 0.000 0.554 66 S N 0.836 116.554 115.700 0.031 0.000 2.686 66 S HA 0.418 4.888 4.470 -0.001 0.000 0.270 66 S C -0.810 173.606 174.600 -0.307 0.000 1.194 66 S CA -0.648 57.563 58.200 0.018 0.000 0.990 66 S CB 0.647 63.852 63.200 0.008 0.000 1.029 66 S HN 0.374 nan 8.310 nan 0.000 0.560 67 F N -0.030 119.998 119.950 0.131 0.000 2.689 67 F HA 0.451 4.977 4.527 -0.001 0.000 0.332 67 F C -0.606 175.246 175.800 0.087 0.000 1.209 67 F CA -0.714 57.367 58.000 0.134 0.000 1.028 67 F CB 0.807 39.854 39.000 0.077 0.000 1.291 67 F HN 0.313 nan 8.300 nan 0.000 0.500 68 I N 2.781 123.481 120.570 0.216 0.000 2.365 68 I HA 0.734 4.903 4.170 -0.001 0.000 0.291 68 I C 0.482 176.704 176.117 0.175 0.000 1.004 68 I CA -0.433 60.984 61.300 0.194 0.000 1.311 68 I CB 1.378 39.508 38.000 0.216 0.000 1.401 68 I HN 0.729 nan 8.210 nan 0.000 0.491 69 G N 3.583 112.397 108.800 0.024 0.000 2.667 69 G HA2 0.257 4.216 3.960 -0.001 0.000 0.298 69 G HA3 0.257 4.216 3.960 -0.001 0.000 0.298 69 G C 0.054 174.618 174.900 -0.561 0.000 1.377 69 G CA -0.386 44.621 45.100 -0.155 0.000 0.964 69 G HN 0.733 nan 8.290 nan 0.000 0.493 70 E N 0.387 120.020 120.200 -0.945 0.000 2.031 70 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 70 E C 1.595 177.717 176.600 -0.797 0.000 0.994 70 E CA 1.486 56.928 56.400 -1.597 0.000 0.800 70 E CB 0.161 29.024 29.700 -1.394 0.000 0.752 70 E HN 0.494 nan 8.360 nan 0.000 0.447 71 E N 0.199 120.116 120.200 -0.472 0.000 2.216 71 E HA -0.037 4.312 4.350 -0.001 0.000 0.192 71 E C 2.230 178.703 176.600 -0.212 0.000 0.988 71 E CA 0.475 56.706 56.400 -0.281 0.000 0.834 71 E CB 0.001 29.578 29.700 -0.206 0.000 0.772 71 E HN 0.142 nan 8.360 nan 0.000 0.479 72 S N 1.056 116.630 115.700 -0.211 0.000 2.359 72 S HA -0.114 4.355 4.470 -0.001 0.000 0.224 72 S C 2.232 176.757 174.600 -0.124 0.000 1.035 72 S CA 1.129 59.245 58.200 -0.141 0.000 1.018 72 S CB -0.227 62.909 63.200 -0.107 0.000 0.876 72 S HN 0.072 nan 8.310 nan 0.000 0.448 73 V N 1.704 121.511 119.914 -0.178 0.000 2.626 73 V HA -0.123 3.996 4.120 -0.001 0.000 0.252 73 V C 2.468 178.511 176.094 -0.085 0.000 1.067 73 V CA 1.465 63.703 62.300 -0.104 0.000 1.081 73 V CB -1.087 30.673 31.823 -0.106 0.000 0.686 73 V HN 0.537 nan 8.190 nan 0.000 0.468 74 A N 0.054 122.795 122.820 -0.132 0.000 1.930 74 A HA 0.174 4.493 4.320 -0.001 0.000 0.215 74 A C 2.043 179.591 177.584 -0.060 0.000 1.176 74 A CA 1.181 53.165 52.037 -0.088 0.000 0.632 74 A CB -0.397 18.537 19.000 -0.110 0.000 0.819 74 A HN 0.559 nan 8.150 nan 0.000 0.445 75 A N -1.116 121.663 122.820 -0.068 0.000 2.416 75 A HA 0.449 4.768 4.320 -0.001 0.000 0.252 75 A C 1.528 179.091 177.584 -0.034 0.000 1.353 75 A CA 0.941 52.949 52.037 -0.048 0.000 0.996 75 A CB -1.424 17.543 19.000 -0.055 0.000 0.961 75 A HN 1.796 nan 8.150 nan 0.000 0.523 76 G N -1.137 107.648 108.800 -0.026 0.000 2.213 76 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.236 76 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.236 76 G C 0.221 175.119 174.900 -0.003 0.000 0.991 76 G CA 0.187 45.280 45.100 -0.011 0.000 0.629 76 G HN 0.492 nan 8.290 nan 0.000 0.517 77 E N 0.391 120.585 120.200 -0.010 0.000 2.416 77 E HA 0.441 4.791 4.350 -0.001 0.000 0.254 77 E C 0.311 176.926 176.600 0.025 0.000 1.241 77 E CA 0.173 56.577 56.400 0.006 0.000 0.969 77 E CB 0.368 30.069 29.700 0.001 0.000 0.999 77 E HN 0.191 nan 8.360 nan 0.000 0.481 78 K N 0.340 120.766 120.400 0.043 0.000 2.324 78 K HA 0.267 4.587 4.320 -0.001 0.000 0.253 78 K C -0.565 176.085 176.600 0.084 0.000 0.932 78 K CA -0.466 55.856 56.287 0.059 0.000 0.799 78 K CB 1.734 34.262 32.500 0.046 0.000 1.154 78 K HN 0.351 nan 8.250 nan 0.000 0.425 79 S N 2.255 118.021 115.700 0.110 0.000 3.149 79 S HA 0.240 4.709 4.470 -0.001 0.000 0.228 79 S C 0.536 175.186 174.600 0.083 0.000 1.393 79 S CA -0.660 57.624 58.200 0.141 0.000 1.224 79 S CB -0.369 62.972 63.200 0.235 0.000 1.112 79 S HN 0.342 nan 8.310 nan 0.000 0.502 80 I N 2.880 123.484 120.570 0.057 0.000 2.312 80 I HA 0.358 4.527 4.170 -0.001 0.000 0.291 80 I C -0.229 175.898 176.117 0.015 0.000 1.031 80 I CA -1.117 60.200 61.300 0.027 0.000 1.293 80 I CB 1.219 39.231 38.000 0.020 0.000 1.403 80 I HN 0.398 nan 8.210 nan 0.000 0.484 81 L N 8.806 130.024 121.223 -0.007 0.000 2.312 81 L HA 0.524 4.863 4.340 -0.001 0.000 0.281 81 L C 0.508 177.347 176.870 -0.051 0.000 1.070 81 L CA 0.328 55.146 54.840 -0.037 0.000 0.805 81 L CB 1.324 43.350 42.059 -0.056 0.000 1.174 81 L HN 0.783 nan 8.230 nan 0.000 0.434 82 T N -0.281 114.233 114.554 -0.065 0.000 2.644 82 T HA 0.457 4.806 4.350 -0.001 0.000 0.253 82 T C 0.286 174.930 174.700 -0.094 0.000 0.910 82 T CA 0.008 62.070 62.100 -0.063 0.000 1.066 82 T CB 0.521 69.364 68.868 -0.043 0.000 1.484 82 T HN 0.524 nan 8.240 nan 0.000 0.560 83 D N 0.114 120.466 120.400 -0.079 0.000 2.354 83 D HA 0.186 4.826 4.640 -0.001 0.000 0.209 83 D C 0.400 176.626 176.300 -0.123 0.000 1.015 83 D CA -0.083 53.862 54.000 -0.091 0.000 0.867 83 D CB -0.305 40.465 40.800 -0.050 0.000 0.933 83 D HN 0.420 nan 8.370 nan 0.000 0.520 84 N N 1.368 119.998 118.700 -0.117 0.000 2.407 84 N HA 0.013 4.753 4.740 -0.001 0.000 0.250 84 N C -2.517 172.803 175.510 -0.316 0.000 1.236 84 N CA -1.277 51.687 53.050 -0.144 0.000 0.879 84 N CB 0.531 38.969 38.487 -0.081 0.000 1.088 84 N HN -0.195 nan 8.380 nan 0.000 0.450 85 P HA -0.032 nan 4.420 nan 0.000 0.247 85 P C -0.979 175.865 177.300 -0.760 0.000 1.147 85 P CA 0.579 63.124 63.100 -0.925 0.000 0.964 85 P CB -0.243 30.713 31.700 -1.241 0.000 0.944 86 T N 3.538 117.649 114.554 -0.738 0.000 2.837 86 T HA 0.293 4.643 4.350 -0.001 0.000 0.285 86 T C -0.386 173.962 174.700 -0.585 0.000 0.984 86 T CA -0.243 61.573 62.100 -0.473 0.000 1.049 86 T CB 0.488 69.174 68.868 -0.303 0.000 0.947 86 T HN 0.185 nan 8.240 nan 0.000 0.472 87 W N 2.757 123.768 121.300 -0.482 0.000 2.391 87 W HA 0.571 5.230 4.660 -0.001 0.000 0.311 87 W C -0.279 176.188 176.519 -0.086 0.000 1.087 87 W CA -0.972 56.218 57.345 -0.258 0.000 1.209 87 W CB 0.410 29.725 29.460 -0.242 0.000 1.273 87 W HN 0.396 nan 8.180 nan 0.000 0.482 88 I N 5.823 126.478 120.570 0.140 0.000 2.328 88 I HA 0.383 4.553 4.170 -0.001 0.000 0.287 88 I C -0.386 175.872 176.117 0.235 0.000 1.012 88 I CA -0.731 60.676 61.300 0.178 0.000 1.195 88 I CB 0.509 38.576 38.000 0.112 0.000 1.350 88 I HN 0.230 nan 8.210 nan 0.000 0.464 89 I N 5.354 126.070 120.570 0.243 0.000 2.466 89 I HA 0.303 4.472 4.170 -0.001 0.000 0.289 89 I C -0.738 175.446 176.117 0.111 0.000 1.026 89 I CA -0.442 60.973 61.300 0.191 0.000 1.078 89 I CB 2.310 40.419 38.000 0.182 0.000 1.249 89 I HN 0.462 nan 8.210 nan 0.000 0.429 90 D N 8.643 129.122 120.400 0.133 0.000 2.440 90 D HA 0.305 4.945 4.640 -0.001 0.000 0.239 90 D C -1.911 174.407 176.300 0.030 0.000 1.084 90 D CA -2.117 51.925 54.000 0.069 0.000 0.843 90 D CB 2.509 43.453 40.800 0.240 0.000 1.097 90 D HN 0.162 nan 8.370 nan 0.000 0.531 91 P HA 0.032 nan 4.420 nan 0.000 0.216 91 P C 0.447 177.715 177.300 -0.054 0.000 1.153 91 P CA 0.650 63.722 63.100 -0.047 0.000 0.844 91 P CB 0.988 32.631 31.700 -0.096 0.000 0.787 92 I N 0.086 120.604 120.570 -0.087 0.000 2.468 92 I HA 0.259 4.429 4.170 -0.001 0.000 0.284 92 I C -0.728 175.377 176.117 -0.020 0.000 1.038 92 I CA -0.766 60.474 61.300 -0.100 0.000 1.083 92 I CB 1.934 39.762 38.000 -0.287 0.000 1.223 92 I HN -0.260 nan 8.210 nan 0.000 0.443 93 D N 5.274 125.698 120.400 0.039 0.000 2.380 93 D HA 0.542 5.182 4.640 -0.001 0.000 0.230 93 D C 0.644 176.996 176.300 0.088 0.000 1.154 93 D CA 0.454 54.502 54.000 0.081 0.000 0.859 93 D CB 0.864 41.720 40.800 0.094 0.000 1.045 93 D HN 0.813 nan 8.370 nan 0.000 0.495 94 G N 2.480 111.338 108.800 0.097 0.000 2.247 94 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.111 94 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.111 94 G C 1.110 176.106 174.900 0.159 0.000 1.045 94 G CA 0.080 45.261 45.100 0.135 0.000 0.715 94 G HN 0.483 nan 8.290 nan 0.000 0.485 95 T N 0.452 115.071 114.554 0.109 0.000 2.803 95 T HA -0.120 4.230 4.350 -0.001 0.000 0.269 95 T C 2.554 177.389 174.700 0.225 0.000 1.052 95 T CA 2.227 64.397 62.100 0.116 0.000 1.136 95 T CB -0.162 68.733 68.868 0.044 0.000 0.864 95 T HN 0.459 nan 8.240 nan 0.000 0.467 96 T N 2.046 116.713 114.554 0.189 0.000 2.812 96 T HA -0.064 4.285 4.350 -0.001 0.000 0.264 96 T C 2.062 176.951 174.700 0.314 0.000 1.042 96 T CA 0.850 63.089 62.100 0.231 0.000 1.140 96 T CB -0.369 68.595 68.868 0.160 0.000 0.870 96 T HN 0.281 nan 8.240 nan 0.000 0.445 97 N N 1.057 119.911 118.700 0.258 0.000 2.061 97 N HA -0.086 4.653 4.740 -0.001 0.000 0.193 97 N C 1.417 177.139 175.510 0.355 0.000 1.030 97 N CA 0.994 54.240 53.050 0.327 0.000 0.856 97 N CB -0.642 38.079 38.487 0.391 0.000 1.023 97 N HN 0.341 nan 8.380 nan 0.000 0.424 98 F N 1.308 121.353 119.950 0.159 0.000 2.095 98 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 98 F C 2.135 177.980 175.800 0.074 0.000 1.104 98 F CA 1.071 59.133 58.000 0.102 0.000 1.232 98 F CB -0.456 38.587 39.000 0.072 0.000 0.987 98 F HN -0.171 nan 8.300 nan 0.000 0.475 99 V N -0.270 119.755 119.914 0.186 0.000 2.594 99 V HA -0.304 3.816 4.120 -0.001 0.000 0.253 99 V C 2.076 178.059 176.094 -0.184 0.000 1.069 99 V CA 2.186 64.463 62.300 -0.038 0.000 1.082 99 V CB -0.839 30.966 31.823 -0.030 0.000 0.680 99 V HN 0.471 nan 8.190 nan 0.000 0.469 100 H N -0.812 118.278 119.070 0.034 0.000 2.654 100 H HA 0.270 4.826 4.556 -0.001 0.000 0.264 100 H C 1.268 176.622 175.328 0.043 0.000 0.954 100 H CA 0.221 56.293 56.048 0.041 0.000 1.199 100 H CB 0.434 30.239 29.762 0.073 0.000 1.446 100 H HN 0.331 nan 8.280 nan 0.000 0.516 101 R N -0.955 119.621 120.500 0.126 0.000 3.963 101 R HA -0.186 4.154 4.340 -0.001 0.000 0.394 101 R C -0.281 176.111 176.300 0.153 0.000 1.131 101 R CA 0.334 56.473 56.100 0.065 0.000 1.059 101 R CB -2.382 27.917 30.300 -0.002 0.000 1.614 101 R HN 0.111 nan 8.270 nan 0.000 0.546 102 F N 4.051 124.056 119.950 0.093 0.000 2.541 102 F HA 0.161 4.687 4.527 -0.001 0.000 0.378 102 F C -1.408 174.447 175.800 0.091 0.000 1.068 102 F CA -1.877 56.183 58.000 0.101 0.000 1.199 102 F CB 0.757 39.835 39.000 0.130 0.000 1.091 102 F HN -0.147 nan 8.300 nan 0.000 0.555 103 P HA 0.129 nan 4.420 nan 0.000 0.214 103 P C -1.302 175.547 177.300 -0.752 0.000 1.807 103 P CA 0.237 63.095 63.100 -0.403 0.000 0.921 103 P CB -0.663 30.721 31.700 -0.528 0.000 1.835 104 F N 0.753 120.761 119.950 0.096 0.000 2.810 104 F HA 0.224 4.751 4.527 -0.001 0.000 0.373 104 F C 0.118 175.999 175.800 0.134 0.000 1.174 104 F CA -1.146 56.916 58.000 0.103 0.000 1.141 104 F CB 1.806 40.889 39.000 0.137 0.000 1.420 104 F HN -0.176 nan 8.300 nan 0.000 0.518 105 V N 0.297 120.330 119.914 0.199 0.000 2.483 105 V HA 0.983 5.102 4.120 -0.001 0.000 0.297 105 V C -0.441 175.709 176.094 0.092 0.000 1.027 105 V CA -0.891 61.514 62.300 0.175 0.000 0.855 105 V CB 1.162 33.121 31.823 0.226 0.000 0.995 105 V HN 0.669 nan 8.190 nan 0.000 0.424 106 A N 4.297 127.171 122.820 0.089 0.000 2.325 106 A HA 0.905 5.224 4.320 -0.001 0.000 0.333 106 A C -0.409 177.221 177.584 0.076 0.000 1.155 106 A CA -0.773 51.306 52.037 0.069 0.000 0.814 106 A CB 1.815 20.862 19.000 0.078 0.000 1.206 106 A HN 1.315 nan 8.150 nan 0.000 0.482 107 V N 1.774 121.756 119.914 0.114 0.000 2.370 107 V HA 0.541 4.660 4.120 -0.001 0.000 0.283 107 V C 0.430 176.620 176.094 0.160 0.000 1.023 107 V CA -0.255 62.125 62.300 0.134 0.000 0.857 107 V CB 1.175 33.107 31.823 0.182 0.000 0.985 107 V HN 0.892 nan 8.190 nan 0.000 0.443 108 S N 5.951 121.735 115.700 0.140 0.000 2.501 108 S HA 0.827 5.296 4.470 -0.001 0.000 0.301 108 S C -0.882 173.820 174.600 0.171 0.000 1.096 108 S CA -0.536 57.754 58.200 0.151 0.000 1.063 108 S CB 0.837 64.119 63.200 0.137 0.000 1.042 108 S HN 0.560 nan 8.310 nan 0.000 0.494 109 I N 3.035 123.715 120.570 0.182 0.000 2.571 109 I HA 0.528 4.697 4.170 -0.001 0.000 0.289 109 I C 0.105 176.313 176.117 0.152 0.000 1.115 109 I CA -0.750 60.679 61.300 0.214 0.000 1.045 109 I CB 2.301 40.471 38.000 0.283 0.000 1.238 109 I HN 0.768 nan 8.210 nan 0.000 0.424 110 G N 4.903 113.753 108.800 0.084 0.000 2.617 110 G HA2 0.652 4.611 3.960 -0.001 0.000 0.306 110 G HA3 0.652 4.611 3.960 -0.001 0.000 0.306 110 G C -1.994 172.750 174.900 -0.260 0.000 1.360 110 G CA -0.413 44.649 45.100 -0.063 0.000 0.983 110 G HN 0.381 nan 8.290 nan 0.000 0.496 111 F N 2.725 122.186 119.950 -0.815 0.000 2.427 111 F HA 0.706 5.232 4.527 -0.001 0.000 0.348 111 F C 0.116 175.389 175.800 -0.878 0.000 1.125 111 F CA -0.784 56.488 58.000 -1.214 0.000 0.989 111 F CB 1.771 39.394 39.000 -2.296 0.000 1.165 111 F HN 0.652 nan 8.300 nan 0.000 0.442 112 A N 5.866 128.140 122.820 -0.911 0.000 2.303 112 A HA 0.786 5.105 4.320 -0.001 0.000 0.320 112 A C -1.652 175.431 177.584 -0.834 0.000 1.192 112 A CA -0.603 51.041 52.037 -0.655 0.000 0.821 112 A CB 1.135 19.892 19.000 -0.405 0.000 1.188 112 A HN 0.568 nan 8.150 nan 0.000 0.492 113 V N 2.495 122.060 119.914 -0.581 0.000 2.531 113 V HA 0.334 4.453 4.120 -0.001 0.000 0.301 113 V C 0.179 176.166 176.094 -0.178 0.000 1.034 113 V CA -0.663 61.385 62.300 -0.420 0.000 0.865 113 V CB 1.085 32.704 31.823 -0.341 0.000 0.995 113 V HN 1.071 nan 8.190 nan 0.000 0.424 114 N N 3.164 121.782 118.700 -0.136 0.000 2.725 114 N HA -0.233 4.507 4.740 -0.001 0.000 0.249 114 N C 0.462 175.919 175.510 -0.090 0.000 1.103 114 N CA 0.956 53.959 53.050 -0.078 0.000 0.707 114 N CB -0.995 37.480 38.487 -0.020 0.000 1.043 114 N HN 0.934 nan 8.380 nan 0.000 0.553 115 K N -3.976 116.342 120.400 -0.137 0.000 3.500 115 K HA -0.258 4.062 4.320 -0.001 0.000 0.313 115 K C -0.235 176.302 176.600 -0.104 0.000 1.338 115 K CA 1.212 57.425 56.287 -0.124 0.000 0.963 115 K CB -0.680 31.765 32.500 -0.093 0.000 1.267 115 K HN 0.239 nan 8.250 nan 0.000 0.448 116 K N 1.281 121.622 120.400 -0.099 0.000 2.182 116 K HA 0.378 4.698 4.320 -0.001 0.000 0.262 116 K C -0.241 176.298 176.600 -0.102 0.000 0.957 116 K CA -0.750 55.499 56.287 -0.064 0.000 0.842 116 K CB 0.829 33.317 32.500 -0.020 0.000 1.099 116 K HN 0.010 nan 8.250 nan 0.000 0.438 117 I N 4.436 124.963 120.570 -0.072 0.000 2.471 117 I HA 0.024 4.194 4.170 -0.001 0.000 0.286 117 I C 1.182 177.259 176.117 -0.066 0.000 1.079 117 I CA 0.392 61.629 61.300 -0.105 0.000 1.398 117 I CB 1.177 39.147 38.000 -0.049 0.000 1.403 117 I HN 0.724 nan 8.210 nan 0.000 0.530 118 E N 5.778 125.902 120.200 -0.127 0.000 2.127 118 E HA 0.081 4.431 4.350 -0.001 0.000 0.191 118 E C -0.157 176.533 176.600 0.150 0.000 0.964 118 E CA 0.892 57.291 56.400 -0.003 0.000 0.832 118 E CB 0.451 30.097 29.700 -0.091 0.000 0.790 118 E HN 0.600 nan 8.360 nan 0.000 0.465 119 F N -2.079 117.838 119.950 -0.054 0.000 2.711 119 F HA 0.744 5.271 4.527 -0.001 0.000 0.313 119 F C -0.302 175.477 175.800 -0.035 0.000 1.141 119 F CA -1.209 56.761 58.000 -0.050 0.000 0.941 119 F CB 1.231 40.169 39.000 -0.103 0.000 1.349 119 F HN -0.144 nan 8.300 nan 0.000 0.464 120 G N 0.126 109.131 108.800 0.342 0.000 2.733 120 G HA2 0.606 4.566 3.960 -0.001 0.000 0.297 120 G HA3 0.606 4.566 3.960 -0.001 0.000 0.297 120 G C -2.558 172.488 174.900 0.243 0.000 1.422 120 G CA -1.050 44.178 45.100 0.213 0.000 0.942 120 G HN 0.886 nan 8.290 nan 0.000 0.510 121 V N 1.444 121.491 119.914 0.223 0.000 2.488 121 V HA 0.469 4.588 4.120 -0.001 0.000 0.293 121 V C -0.423 175.797 176.094 0.211 0.000 1.027 121 V CA -0.721 61.707 62.300 0.213 0.000 0.862 121 V CB 1.485 33.428 31.823 0.200 0.000 1.008 121 V HN 0.640 nan 8.190 nan 0.000 0.428 122 V N 5.345 125.398 119.914 0.232 0.000 2.384 122 V HA 0.481 4.601 4.120 -0.001 0.000 0.287 122 V C -1.020 175.302 176.094 0.380 0.000 1.020 122 V CA -0.694 61.749 62.300 0.238 0.000 0.850 122 V CB 1.699 33.595 31.823 0.121 0.000 0.987 122 V HN 0.774 nan 8.190 nan 0.000 0.436 123 Y N 3.982 124.392 120.300 0.183 0.000 2.331 123 Y HA 0.592 5.141 4.550 -0.001 0.000 0.334 123 Y C 0.064 176.062 175.900 0.163 0.000 0.960 123 Y CA -0.849 57.352 58.100 0.168 0.000 1.130 123 Y CB 2.054 40.577 38.460 0.105 0.000 1.164 123 Y HN 0.553 nan 8.280 nan 0.000 0.458 124 S N 5.851 121.390 115.700 -0.269 0.000 2.474 124 S HA 0.252 4.722 4.470 -0.001 0.000 0.320 124 S C 1.026 175.300 174.600 -0.544 0.000 1.067 124 S CA -0.297 57.759 58.200 -0.241 0.000 1.127 124 S CB -0.583 62.657 63.200 0.066 0.000 0.971 124 S HN 0.943 nan 8.310 nan 0.000 0.472 125 c N 3.844 122.074 118.600 -0.616 0.000 2.450 125 c HA 0.056 4.625 4.570 -0.001 0.000 0.279 125 c C 2.139 176.085 174.090 -0.240 0.000 1.335 125 c CA 0.652 56.625 56.329 -0.594 0.000 1.749 125 c CB -1.690 40.679 42.510 -0.235 0.000 1.963 125 c HN 0.652 nan 8.230 nan 0.000 0.501 126 V N 1.751 121.556 119.914 -0.181 0.000 2.295 126 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 126 V C 2.792 178.788 176.094 -0.164 0.000 1.049 126 V CA 2.442 64.650 62.300 -0.154 0.000 1.024 126 V CB -0.997 30.707 31.823 -0.198 0.000 0.648 126 V HN 0.578 nan 8.190 nan 0.000 0.447 127 E N 0.124 120.216 120.200 -0.181 0.000 2.153 127 E HA -0.034 4.315 4.350 -0.001 0.000 0.194 127 E C 1.818 178.365 176.600 -0.088 0.000 0.988 127 E CA 0.871 57.194 56.400 -0.128 0.000 0.811 127 E CB -0.240 29.425 29.700 -0.058 0.000 0.746 127 E HN 0.722 nan 8.360 nan 0.000 0.466 128 G N 1.567 110.306 108.800 -0.103 0.000 2.141 128 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.242 128 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.242 128 G C -0.081 174.827 174.900 0.012 0.000 0.982 128 G CA 0.215 45.304 45.100 -0.018 0.000 0.662 128 G HN 0.145 nan 8.290 nan 0.000 0.527 129 K N -0.415 119.945 120.400 -0.067 0.000 2.183 129 K HA 0.652 4.971 4.320 -0.001 0.000 0.274 129 K C -0.175 176.428 176.600 0.005 0.000 1.009 129 K CA -0.765 55.445 56.287 -0.129 0.000 0.888 129 K CB 1.461 33.792 32.500 -0.282 0.000 1.078 129 K HN 0.116 nan 8.250 nan 0.000 0.459 130 M N 4.259 123.866 119.600 0.010 0.000 2.065 130 M HA 0.254 4.733 4.480 -0.001 0.000 0.332 130 M C -1.820 174.522 176.300 0.070 0.000 0.988 130 M CA -0.484 54.937 55.300 0.201 0.000 0.944 130 M CB 0.336 33.042 32.600 0.177 0.000 1.357 130 M HN 0.378 nan 8.290 nan 0.000 0.388 131 Y N 2.178 122.576 120.300 0.163 0.000 2.335 131 Y HA 0.612 5.161 4.550 -0.001 0.000 0.331 131 Y C 1.010 176.994 175.900 0.140 0.000 1.094 131 Y CA -0.229 57.952 58.100 0.134 0.000 1.253 131 Y CB 0.597 39.115 38.460 0.096 0.000 1.203 131 Y HN 0.678 nan 8.280 nan 0.000 0.508 132 T N -0.473 114.262 114.554 0.301 0.000 2.865 132 T HA 0.950 5.299 4.350 -0.001 0.000 0.294 132 T C -1.011 173.836 174.700 0.244 0.000 1.119 132 T CA -0.910 61.333 62.100 0.239 0.000 1.007 132 T CB 2.026 71.002 68.868 0.179 0.000 1.225 132 T HN 1.017 nan 8.240 nan 0.000 0.515 133 A N 1.104 124.049 122.820 0.207 0.000 2.518 133 A HA 0.712 5.032 4.320 -0.001 0.000 0.295 133 A C -0.862 176.835 177.584 0.187 0.000 1.052 133 A CA -0.885 51.265 52.037 0.188 0.000 0.824 133 A CB 1.388 20.462 19.000 0.124 0.000 1.325 133 A HN 1.027 nan 8.150 nan 0.000 0.394 134 R N 1.749 122.357 120.500 0.180 0.000 2.532 134 R HA 0.508 4.848 4.340 -0.001 0.000 0.295 134 R C -0.083 176.312 176.300 0.159 0.000 0.968 134 R CA -0.512 55.694 56.100 0.177 0.000 0.916 134 R CB 1.075 31.450 30.300 0.124 0.000 1.124 134 R HN 0.663 nan 8.270 nan 0.000 0.463 135 K N 2.819 123.319 120.400 0.166 0.000 2.419 135 K HA 0.140 4.460 4.320 -0.001 0.000 0.282 135 K C 0.174 176.847 176.600 0.122 0.000 1.056 135 K CA 1.375 57.739 56.287 0.129 0.000 1.035 135 K CB 0.017 32.595 32.500 0.130 0.000 0.921 135 K HN 0.882 nan 8.250 nan 0.000 0.472 136 G N 4.070 112.926 108.800 0.095 0.000 2.234 136 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.235 136 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.235 136 G C 0.641 175.595 174.900 0.090 0.000 0.997 136 G CA 0.308 45.458 45.100 0.084 0.000 0.623 136 G HN 0.644 nan 8.290 nan 0.000 0.514 137 K N 0.485 120.955 120.400 0.116 0.000 2.387 137 K HA 0.528 4.848 4.320 -0.001 0.000 0.203 137 K C 1.161 177.879 176.600 0.197 0.000 1.030 137 K CA 0.813 57.193 56.287 0.154 0.000 1.099 137 K CB 0.935 33.533 32.500 0.164 0.000 0.863 137 K HN 1.552 nan 8.250 nan 0.000 0.529 138 G N 0.636 109.490 108.800 0.090 0.000 2.796 138 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.571 138 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.571 138 G C -0.916 173.901 174.900 -0.138 0.000 1.370 138 G CA -0.639 44.420 45.100 -0.069 0.000 0.856 138 G HN 0.298 nan 8.290 nan 0.000 0.538 139 A N -0.455 122.114 122.820 -0.418 0.000 2.350 139 A HA 0.956 5.275 4.320 -0.001 0.000 0.324 139 A C -0.889 176.330 177.584 -0.609 0.000 1.118 139 A CA -0.473 51.401 52.037 -0.271 0.000 0.783 139 A CB 1.058 20.004 19.000 -0.091 0.000 1.236 139 A HN 1.500 nan 8.150 nan 0.000 0.457 140 F N 0.555 120.554 119.950 0.081 0.000 2.569 140 F HA 0.485 5.012 4.527 -0.001 0.000 0.312 140 F C 0.078 175.914 175.800 0.060 0.000 1.109 140 F CA -0.897 57.138 58.000 0.059 0.000 0.919 140 F CB 1.779 40.797 39.000 0.030 0.000 1.211 140 F HN 0.627 nan 8.300 nan 0.000 0.446 141 C N 4.417 123.810 119.300 0.155 0.000 2.225 141 C HA 0.510 4.969 4.460 -0.001 0.000 0.328 141 C C 0.570 175.545 174.990 -0.025 0.000 1.187 141 C CA -0.425 58.553 59.018 -0.067 0.000 1.665 141 C CB -1.715 25.876 27.740 -0.248 0.000 2.253 141 C HN 0.916 nan 8.230 nan 0.000 0.497 142 N N 3.604 122.292 118.700 -0.019 0.000 2.741 142 N HA -0.152 4.587 4.740 -0.001 0.000 0.251 142 N C 0.788 176.307 175.510 0.015 0.000 1.112 142 N CA 2.363 55.407 53.050 -0.010 0.000 0.750 142 N CB -1.319 37.145 38.487 -0.039 0.000 1.119 142 N HN 1.626 nan 8.380 nan 0.000 0.561 143 G N -1.006 107.828 108.800 0.056 0.000 2.493 143 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.206 143 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.206 143 G C -0.131 174.887 174.900 0.196 0.000 1.109 143 G CA 0.256 45.374 45.100 0.030 0.000 0.689 143 G HN 0.596 nan 8.290 nan 0.000 0.516 144 Q N 1.736 121.643 119.800 0.179 0.000 2.311 144 Q HA 0.445 4.784 4.340 -0.001 0.000 0.272 144 Q C 0.486 176.641 176.000 0.260 0.000 1.012 144 Q CA -0.084 55.835 55.803 0.193 0.000 0.891 144 Q CB 0.501 29.294 28.738 0.092 0.000 1.201 144 Q HN 0.468 nan 8.270 nan 0.000 0.391 145 K N 3.399 123.929 120.400 0.217 0.000 2.355 145 K HA 0.195 4.514 4.320 -0.001 0.000 0.270 145 K C -0.877 175.656 176.600 -0.110 0.000 1.003 145 K CA -0.044 56.171 56.287 -0.120 0.000 0.957 145 K CB 0.459 32.903 32.500 -0.093 0.000 0.939 145 K HN 0.549 nan 8.250 nan 0.000 0.482 146 L N 2.576 123.679 121.223 -0.200 0.000 2.319 146 L HA 0.484 4.824 4.340 -0.001 0.000 0.267 146 L C -0.755 176.064 176.870 -0.086 0.000 1.011 146 L CA -1.032 53.760 54.840 -0.081 0.000 0.818 146 L CB 1.937 43.981 42.059 -0.024 0.000 1.316 146 L HN 0.692 nan 8.230 nan 0.000 0.432 147 Q N 1.019 120.796 119.800 -0.037 0.000 2.295 147 Q HA 0.480 4.819 4.340 -0.001 0.000 0.268 147 Q C -1.290 174.703 176.000 -0.012 0.000 1.010 147 Q CA -0.735 55.049 55.803 -0.032 0.000 0.856 147 Q CB 2.206 30.929 28.738 -0.025 0.000 1.349 147 Q HN 0.472 nan 8.270 nan 0.000 0.412 148 V N 1.659 121.565 119.914 -0.013 0.000 3.133 148 V HA 0.653 4.773 4.120 -0.001 0.000 0.305 148 V C 0.375 176.471 176.094 0.002 0.000 1.084 148 V CA 0.043 62.341 62.300 -0.003 0.000 1.089 148 V CB 1.057 32.876 31.823 -0.007 0.000 1.073 148 V HN 0.997 nan 8.190 nan 0.000 0.477 149 S N 2.432 118.137 115.700 0.009 0.000 2.569 149 S HA 0.103 4.572 4.470 -0.001 0.000 0.274 149 S C 0.556 175.160 174.600 0.007 0.000 1.353 149 S CA -0.016 58.191 58.200 0.012 0.000 1.023 149 S CB 0.690 63.901 63.200 0.019 0.000 0.876 149 S HN 0.859 nan 8.310 nan 0.000 0.540 150 Q N -0.147 119.658 119.800 0.008 0.000 2.319 150 Q HA 0.137 4.476 4.340 -0.001 0.000 0.202 150 Q C 0.257 176.259 176.000 0.003 0.000 0.896 150 Q CA -0.061 55.744 55.803 0.004 0.000 0.942 150 Q CB -0.164 28.577 28.738 0.005 0.000 1.083 150 Q HN 0.856 nan 8.270 nan 0.000 0.510 151 Q N 2.058 121.862 119.800 0.006 0.000 2.315 151 Q HA -0.101 4.239 4.340 -0.001 0.000 0.289 151 Q C -0.086 175.909 176.000 -0.009 0.000 1.044 151 Q CA 1.038 56.841 55.803 0.000 0.000 0.920 151 Q CB 0.444 29.184 28.738 0.004 0.000 1.214 151 Q HN 0.159 nan 8.270 nan 0.000 0.392 152 E N 2.432 122.623 120.200 -0.015 0.000 2.921 152 E HA 0.121 4.471 4.350 -0.001 0.000 0.203 152 E C -1.000 175.583 176.600 -0.029 0.000 0.975 152 E CA -0.120 56.268 56.400 -0.020 0.000 1.225 152 E CB 0.682 30.373 29.700 -0.015 0.000 1.048 152 E HN 0.471 nan 8.360 nan 0.000 0.477 153 D N 1.320 121.696 120.400 -0.039 0.000 2.453 153 D HA 0.139 4.779 4.640 -0.001 0.000 0.238 153 D C 0.608 176.860 176.300 -0.081 0.000 1.088 153 D CA -0.603 53.364 54.000 -0.055 0.000 0.854 153 D CB 1.218 41.986 40.800 -0.054 0.000 1.076 153 D HN -0.026 nan 8.370 nan 0.000 0.533 154 I N 3.193 123.719 120.570 -0.075 0.000 2.315 154 I HA -0.244 3.926 4.170 -0.001 0.000 0.251 154 I C 1.808 177.851 176.117 -0.123 0.000 1.125 154 I CA 2.006 63.255 61.300 -0.085 0.000 1.392 154 I CB -0.043 37.914 38.000 -0.072 0.000 1.065 154 I HN 0.551 nan 8.210 nan 0.000 0.424 155 T N -3.448 111.024 114.554 -0.137 0.000 3.129 155 T HA 0.083 4.433 4.350 -0.001 0.000 0.251 155 T C 1.321 175.811 174.700 -0.350 0.000 1.117 155 T CA 0.294 62.287 62.100 -0.180 0.000 1.034 155 T CB -0.303 68.493 68.868 -0.120 0.000 0.968 155 T HN 0.333 nan 8.240 nan 0.000 0.526 156 K N 0.796 120.969 120.400 -0.378 0.000 2.478 156 K HA 0.350 4.670 4.320 -0.001 0.000 0.205 156 K C -0.130 176.180 176.600 -0.483 0.000 1.033 156 K CA -0.223 55.666 56.287 -0.662 0.000 1.091 156 K CB 0.907 33.277 32.500 -0.217 0.000 0.844 156 K HN 0.075 nan 8.250 nan 0.000 0.507 157 S N 1.237 116.752 115.700 -0.310 0.000 2.537 157 S HA 0.287 4.756 4.470 -0.001 0.000 0.275 157 S C -0.837 173.763 174.600 0.001 0.000 1.272 157 S CA -0.609 57.534 58.200 -0.096 0.000 1.050 157 S CB 0.578 63.741 63.200 -0.061 0.000 0.961 157 S HN 0.133 nan 8.310 nan 0.000 0.496 158 L N 5.606 126.875 121.223 0.077 0.000 2.257 158 L HA 0.522 4.861 4.340 -0.001 0.000 0.290 158 L C -1.001 175.924 176.870 0.092 0.000 1.044 158 L CA 0.048 54.955 54.840 0.110 0.000 0.810 158 L CB 0.428 42.556 42.059 0.115 0.000 1.193 158 L HN 0.554 nan 8.230 nan 0.000 0.425 159 L N 5.686 126.975 121.223 0.110 0.000 2.325 159 L HA 0.641 4.980 4.340 -0.001 0.000 0.278 159 L C -0.427 176.520 176.870 0.128 0.000 1.023 159 L CA -1.131 53.788 54.840 0.130 0.000 0.811 159 L CB 1.909 44.064 42.059 0.160 0.000 1.249 159 L HN 0.430 nan 8.230 nan 0.000 0.431 160 V N -0.433 119.564 119.914 0.138 0.000 2.513 160 V HA 0.837 4.956 4.120 -0.001 0.000 0.299 160 V C -0.338 175.811 176.094 0.092 0.000 1.035 160 V CA -0.131 62.241 62.300 0.120 0.000 0.889 160 V CB 1.580 33.471 31.823 0.112 0.000 0.988 160 V HN 0.860 nan 8.190 nan 0.000 0.440 161 T N 2.084 116.619 114.554 -0.032 0.000 2.754 161 T HA 0.573 4.922 4.350 -0.001 0.000 0.296 161 T C -1.494 173.133 174.700 -0.122 0.000 1.205 161 T CA -0.416 61.518 62.100 -0.277 0.000 1.009 161 T CB 2.257 70.723 68.868 -0.669 0.000 1.368 161 T HN 0.907 nan 8.240 nan 0.000 0.509 162 E N 1.064 121.164 120.200 -0.166 0.000 2.299 162 E HA 0.433 4.783 4.350 -0.001 0.000 0.265 162 E C 0.445 176.972 176.600 -0.121 0.000 0.911 162 E CA -0.634 55.710 56.400 -0.093 0.000 0.789 162 E CB 1.872 31.552 29.700 -0.033 0.000 1.246 162 E HN 0.552 nan 8.360 nan 0.000 0.427 163 L N 0.854 122.025 121.223 -0.088 0.000 2.552 163 L HA 0.131 4.470 4.340 -0.001 0.000 0.227 163 L C 1.028 177.863 176.870 -0.059 0.000 1.146 163 L CA 0.697 55.492 54.840 -0.076 0.000 0.858 163 L CB -0.492 41.526 42.059 -0.068 0.000 0.969 163 L HN 0.774 nan 8.230 nan 0.000 0.451 164 G N -0.043 108.726 108.800 -0.051 0.000 2.814 164 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.677 164 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.677 164 G C 0.544 175.437 174.900 -0.011 0.000 1.429 164 G CA -0.096 44.985 45.100 -0.031 0.000 0.868 164 G HN 0.278 nan 8.290 nan 0.000 0.553 165 S N -1.299 114.407 115.700 0.010 0.000 2.503 165 S HA 0.447 4.916 4.470 -0.001 0.000 0.215 165 S C 1.419 176.031 174.600 0.021 0.000 1.003 165 S CA 1.228 59.442 58.200 0.025 0.000 0.910 165 S CB 0.351 63.584 63.200 0.054 0.000 0.790 165 S HN 2.043 nan 8.310 nan 0.000 0.514 166 S N 1.988 117.697 115.700 0.013 0.000 2.533 166 S HA 0.219 4.688 4.470 -0.001 0.000 0.282 166 S C 0.696 175.297 174.600 0.003 0.000 1.304 166 S CA -0.592 57.614 58.200 0.011 0.000 1.063 166 S CB 0.171 63.373 63.200 0.004 0.000 0.881 166 S HN 0.352 nan 8.310 nan 0.000 0.493 167 R N 3.485 123.989 120.500 0.006 0.000 2.552 167 R HA 0.131 4.471 4.340 -0.001 0.000 0.314 167 R C -0.007 176.294 176.300 0.002 0.000 1.041 167 R CA -0.130 55.971 56.100 0.001 0.000 1.076 167 R CB -0.665 29.637 30.300 0.003 0.000 1.290 167 R HN 0.511 nan 8.270 nan 0.000 0.563 168 T N 4.347 118.903 114.554 0.003 0.000 2.784 168 T HA 0.050 4.400 4.350 -0.001 0.000 0.291 168 T C -1.296 173.403 174.700 -0.001 0.000 0.942 168 T CA -0.911 61.191 62.100 0.003 0.000 1.161 168 T CB 1.266 70.136 68.868 0.004 0.000 0.885 168 T HN 0.097 nan 8.240 nan 0.000 0.534 169 P HA -0.191 nan 4.420 nan 0.000 0.215 169 P C 1.412 178.709 177.300 -0.004 0.000 1.157 169 P CA 1.311 64.409 63.100 -0.003 0.000 0.868 169 P CB 0.208 31.907 31.700 -0.002 0.000 0.788 170 E N -0.475 119.723 120.200 -0.003 0.000 2.204 170 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 170 E C 1.590 178.186 176.600 -0.006 0.000 0.990 170 E CA 1.467 57.864 56.400 -0.004 0.000 0.821 170 E CB -1.286 28.412 29.700 -0.004 0.000 0.750 170 E HN 0.139 nan 8.360 nan 0.000 0.477 171 T N 0.919 115.470 114.554 -0.006 0.000 2.732 171 T HA -0.078 4.272 4.350 -0.001 0.000 0.261 171 T C 2.062 176.756 174.700 -0.010 0.000 1.040 171 T CA 1.181 63.276 62.100 -0.008 0.000 1.145 171 T CB -0.252 68.611 68.868 -0.009 0.000 0.866 171 T HN 0.027 nan 8.240 nan 0.000 0.427 172 V N 1.635 121.543 119.914 -0.011 0.000 2.343 172 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 172 V C 2.838 178.924 176.094 -0.013 0.000 1.051 172 V CA 1.499 63.790 62.300 -0.014 0.000 1.036 172 V CB -0.514 31.301 31.823 -0.014 0.000 0.654 172 V HN 0.320 nan 8.190 nan 0.000 0.451 173 R N -0.597 119.897 120.500 -0.010 0.000 2.136 173 R HA -0.227 4.112 4.340 -0.001 0.000 0.242 173 R C 2.254 178.550 176.300 -0.007 0.000 1.131 173 R CA 2.282 58.377 56.100 -0.009 0.000 0.937 173 R CB -0.688 29.608 30.300 -0.007 0.000 0.863 173 R HN 0.450 nan 8.270 nan 0.000 0.435 174 M N -0.138 119.458 119.600 -0.006 0.000 2.279 174 M HA -0.146 4.334 4.480 -0.001 0.000 0.264 174 M C 2.274 178.575 176.300 0.002 0.000 1.062 174 M CA 1.069 56.367 55.300 -0.003 0.000 1.099 174 M CB -0.026 32.572 32.600 -0.004 0.000 1.394 174 M HN -0.025 nan 8.290 nan 0.000 0.426 175 V N 0.137 120.049 119.914 -0.003 0.000 2.323 175 V HA -0.239 3.881 4.120 -0.001 0.000 0.244 175 V C 2.141 178.236 176.094 0.001 0.000 1.041 175 V CA 1.344 63.644 62.300 -0.001 0.000 1.025 175 V CB -0.373 31.438 31.823 -0.020 0.000 0.656 175 V HN 0.330 nan 8.190 nan 0.000 0.451 176 L N -0.330 120.886 121.223 -0.012 0.000 2.141 176 L HA -0.068 4.271 4.340 -0.001 0.000 0.209 176 L C 2.629 179.493 176.870 -0.010 0.000 1.094 176 L CA 1.778 56.605 54.840 -0.021 0.000 0.763 176 L CB -1.087 40.954 42.059 -0.029 0.000 0.908 176 L HN 0.307 nan 8.230 nan 0.000 0.437 177 S N -0.214 115.484 115.700 -0.003 0.000 2.351 177 S HA -0.200 4.270 4.470 -0.001 0.000 0.220 177 S C 1.905 176.509 174.600 0.007 0.000 1.035 177 S CA 1.546 59.747 58.200 0.002 0.000 1.031 177 S CB -0.185 63.014 63.200 -0.000 0.000 0.928 177 S HN 0.492 nan 8.310 nan 0.000 0.433 178 N N 0.882 119.590 118.700 0.013 0.000 2.192 178 N HA -0.091 4.649 4.740 -0.001 0.000 0.188 178 N C 1.687 177.212 175.510 0.025 0.000 1.013 178 N CA 1.139 54.196 53.050 0.012 0.000 0.863 178 N CB -0.446 38.068 38.487 0.044 0.000 0.990 178 N HN 0.482 nan 8.380 nan 0.000 0.430 179 M N 0.642 120.273 119.600 0.051 0.000 2.077 179 M HA -0.151 4.329 4.480 -0.001 0.000 0.261 179 M C 2.094 178.416 176.300 0.037 0.000 1.070 179 M CA 1.487 56.818 55.300 0.051 0.000 1.125 179 M CB -0.093 32.505 32.600 -0.003 0.000 1.339 179 M HN 0.116 nan 8.290 nan 0.000 0.409 180 E N 0.003 120.217 120.200 0.024 0.000 2.070 180 E HA -0.251 4.098 4.350 -0.001 0.000 0.197 180 E C 1.878 178.535 176.600 0.094 0.000 1.004 180 E CA 1.308 57.748 56.400 0.066 0.000 0.805 180 E CB 0.155 29.879 29.700 0.040 0.000 0.744 180 E HN 0.286 nan 8.360 nan 0.000 0.451 181 K N 0.379 120.804 120.400 0.042 0.000 2.015 181 K HA -0.195 4.124 4.320 -0.001 0.000 0.216 181 K C 2.322 178.938 176.600 0.028 0.000 1.052 181 K CA 1.288 57.587 56.287 0.020 0.000 0.937 181 K CB -0.738 31.752 32.500 -0.017 0.000 0.719 181 K HN 0.291 nan 8.250 nan 0.000 0.446 182 L N -0.377 120.858 121.223 0.019 0.000 2.046 182 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 182 L C 2.512 179.453 176.870 0.119 0.000 1.077 182 L CA 0.851 55.702 54.840 0.019 0.000 0.747 182 L CB -0.446 41.594 42.059 -0.031 0.000 0.896 182 L HN 0.003 nan 8.230 nan 0.000 0.432 183 F N -0.122 119.819 119.950 -0.016 0.000 2.216 183 F HA -0.235 4.291 4.527 -0.001 0.000 0.300 183 F C 2.172 177.968 175.800 -0.006 0.000 1.085 183 F CA 1.070 59.069 58.000 -0.001 0.000 1.326 183 F CB -0.279 38.726 39.000 0.009 0.000 1.027 183 F HN 0.039 nan 8.300 nan 0.000 0.497 184 C N 0.169 119.537 119.300 0.113 0.000 2.754 184 C HA 0.233 4.692 4.460 -0.001 0.000 0.276 184 C C 2.595 177.566 174.990 -0.032 0.000 1.264 184 C CA -0.505 58.513 59.018 0.001 0.000 1.700 184 C CB -1.810 25.963 27.740 0.056 0.000 1.885 184 C HN 0.412 nan 8.230 nan 0.000 0.607 185 I N 2.596 123.147 120.570 -0.032 0.000 2.208 185 I HA -0.078 4.092 4.170 -0.001 0.000 0.245 185 I C -0.567 175.510 176.117 -0.068 0.000 1.097 185 I CA 1.304 62.575 61.300 -0.049 0.000 1.363 185 I CB -1.564 36.405 38.000 -0.052 0.000 1.051 185 I HN 0.377 nan 8.210 nan 0.000 0.413 186 P HA 0.209 nan 4.420 nan 0.000 0.276 186 P C -0.505 176.726 177.300 -0.115 0.000 1.261 186 P CA 0.028 63.047 63.100 -0.135 0.000 0.800 186 P CB 1.563 33.149 31.700 -0.191 0.000 1.066 187 V N -2.565 117.291 119.914 -0.098 0.000 3.096 187 V HA 0.344 4.464 4.120 -0.001 0.000 0.319 187 V C 1.510 177.588 176.094 -0.027 0.000 1.103 187 V CA -0.417 61.837 62.300 -0.078 0.000 1.016 187 V CB 0.754 32.581 31.823 0.007 0.000 1.090 187 V HN 0.571 nan 8.190 nan 0.000 0.449 188 H N 1.112 120.178 119.070 -0.006 0.000 2.389 188 H HA 0.385 4.941 4.556 -0.001 0.000 0.299 188 H C 1.081 176.435 175.328 0.044 0.000 1.081 188 H CA 0.967 57.013 56.048 -0.003 0.000 1.345 188 H CB 0.437 30.206 29.762 0.012 0.000 1.393 188 H HN 1.016 nan 8.280 nan 0.000 0.520 189 G N -0.715 108.224 108.800 0.232 0.000 2.349 189 G HA2 0.427 4.386 3.960 -0.001 0.000 0.294 189 G HA3 0.427 4.386 3.960 -0.001 0.000 0.294 189 G C -1.889 173.145 174.900 0.224 0.000 1.380 189 G CA -0.780 44.480 45.100 0.266 0.000 0.811 189 G HN 0.045 nan 8.290 nan 0.000 0.519 190 I N 0.530 121.214 120.570 0.190 0.000 2.607 190 I HA 0.518 4.688 4.170 -0.001 0.000 0.290 190 I C -0.544 175.612 176.117 0.065 0.000 1.129 190 I CA -0.985 60.386 61.300 0.117 0.000 1.042 190 I CB 2.394 40.444 38.000 0.084 0.000 1.242 190 I HN 0.291 nan 8.210 nan 0.000 0.421 191 R N 3.561 124.090 120.500 0.048 0.000 2.803 191 R HA 0.731 5.071 4.340 -0.001 0.000 0.276 191 R C -1.221 175.075 176.300 -0.007 0.000 0.978 191 R CA -0.974 55.137 56.100 0.018 0.000 0.939 191 R CB 2.120 32.429 30.300 0.015 0.000 1.179 191 R HN 0.506 nan 8.270 nan 0.000 0.472 192 S N 0.725 116.409 115.700 -0.028 0.000 2.707 192 S HA 0.150 4.620 4.470 -0.001 0.000 0.303 192 S C 0.954 175.515 174.600 -0.065 0.000 1.132 192 S CA -0.805 57.365 58.200 -0.051 0.000 1.046 192 S CB 1.695 64.856 63.200 -0.066 0.000 1.004 192 S HN 0.540 nan 8.310 nan 0.000 0.483 193 V N 0.348 120.190 119.914 -0.121 0.000 3.354 193 V HA 0.576 4.695 4.120 -0.001 0.000 0.258 193 V C 1.238 177.316 176.094 -0.027 0.000 1.159 193 V CA 1.198 63.388 62.300 -0.183 0.000 1.125 193 V CB -0.332 31.105 31.823 -0.642 0.000 0.774 193 V HN 1.241 nan 8.190 nan 0.000 0.464 194 G N -0.025 108.743 108.800 -0.054 0.000 2.227 194 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.168 194 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.168 194 G C 0.317 175.231 174.900 0.024 0.000 1.006 194 G CA 0.379 45.467 45.100 -0.021 0.000 0.684 194 G HN 1.335 nan 8.290 nan 0.000 0.489 195 T N -1.472 113.083 114.554 0.002 0.000 2.991 195 T HA 0.724 5.074 4.350 -0.001 0.000 0.303 195 T C 1.263 175.911 174.700 -0.087 0.000 1.015 195 T CA 0.754 62.858 62.100 0.006 0.000 1.007 195 T CB 1.323 70.227 68.868 0.060 0.000 1.034 195 T HN 1.403 nan 8.240 nan 0.000 0.446 196 A N 3.560 126.325 122.820 -0.092 0.000 2.019 196 A HA 0.300 4.619 4.320 -0.001 0.000 0.219 196 A C 2.434 179.812 177.584 -0.342 0.000 1.164 196 A CA 1.898 53.778 52.037 -0.262 0.000 0.644 196 A CB -0.959 17.985 19.000 -0.094 0.000 0.805 196 A HN 1.271 nan 8.150 nan 0.000 0.449 197 A N -0.730 121.987 122.820 -0.171 0.000 1.897 197 A HA 0.090 4.409 4.320 -0.001 0.000 0.215 197 A C 2.203 179.650 177.584 -0.228 0.000 1.181 197 A CA 1.576 53.519 52.037 -0.158 0.000 0.620 197 A CB -0.736 18.239 19.000 -0.042 0.000 0.821 197 A HN 0.324 nan 8.150 nan 0.000 0.443 198 V N 0.765 120.572 119.914 -0.178 0.000 2.323 198 V HA -0.268 3.852 4.120 -0.001 0.000 0.244 198 V C 2.131 178.072 176.094 -0.256 0.000 1.041 198 V CA 2.131 64.320 62.300 -0.185 0.000 1.025 198 V CB -1.184 30.623 31.823 -0.028 0.000 0.656 198 V HN 0.636 nan 8.190 nan 0.000 0.451 199 N N -0.373 118.154 118.700 -0.289 0.000 2.132 199 N HA -0.260 4.480 4.740 -0.001 0.000 0.191 199 N C 1.821 177.101 175.510 -0.383 0.000 1.015 199 N CA 1.730 54.583 53.050 -0.328 0.000 0.864 199 N CB -0.193 38.047 38.487 -0.412 0.000 1.006 199 N HN 0.437 nan 8.380 nan 0.000 0.430 200 M N -0.410 118.896 119.600 -0.491 0.000 2.216 200 M HA -0.050 4.429 4.480 -0.001 0.000 0.264 200 M C 2.223 178.355 176.300 -0.281 0.000 1.080 200 M CA 0.690 55.758 55.300 -0.386 0.000 1.153 200 M CB 0.015 32.372 32.600 -0.405 0.000 1.356 200 M HN 0.261 nan 8.290 nan 0.000 0.432 201 C N 0.773 119.850 119.300 -0.372 0.000 2.398 201 C HA -0.182 4.278 4.460 -0.001 0.000 0.279 201 C C 2.636 177.454 174.990 -0.287 0.000 1.250 201 C CA 0.907 59.617 59.018 -0.513 0.000 1.786 201 C CB -1.221 25.811 27.740 -1.181 0.000 2.018 201 C HN 0.511 nan 8.230 nan 0.000 0.494 202 L N -0.247 120.859 121.223 -0.196 0.000 2.072 202 L HA -0.096 4.243 4.340 -0.001 0.000 0.205 202 L C 2.572 179.422 176.870 -0.034 0.000 1.079 202 L CA 1.052 55.854 54.840 -0.063 0.000 0.752 202 L CB -0.745 41.279 42.059 -0.058 0.000 0.906 202 L HN 0.172 nan 8.230 nan 0.000 0.436 203 V N 0.438 120.319 119.914 -0.054 0.000 2.380 203 V HA -0.330 3.790 4.120 -0.001 0.000 0.251 203 V C 2.737 178.819 176.094 -0.020 0.000 1.063 203 V CA 1.898 64.187 62.300 -0.019 0.000 1.055 203 V CB -0.909 30.907 31.823 -0.011 0.000 0.657 203 V HN 0.501 nan 8.190 nan 0.000 0.455 204 A N 0.508 123.301 122.820 -0.044 0.000 1.969 204 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 204 A C 2.410 180.000 177.584 0.010 0.000 1.169 204 A CA 2.107 54.128 52.037 -0.026 0.000 0.635 204 A CB -0.703 18.271 19.000 -0.043 0.000 0.810 204 A HN 0.641 nan 8.150 nan 0.000 0.445 205 T N -4.696 109.880 114.554 0.036 0.000 3.067 205 T HA 0.378 4.728 4.350 -0.001 0.000 0.257 205 T C 1.482 176.205 174.700 0.039 0.000 1.105 205 T CA 1.175 63.313 62.100 0.063 0.000 1.104 205 T CB 0.100 69.033 68.868 0.108 0.000 0.925 205 T HN 1.623 nan 8.240 nan 0.000 0.498 206 G N 0.318 109.135 108.800 0.028 0.000 2.175 206 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.244 206 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.244 206 G C 1.074 175.994 174.900 0.034 0.000 0.982 206 G CA 0.027 45.143 45.100 0.026 0.000 0.641 206 G HN 0.874 nan 8.290 nan 0.000 0.527 207 G N 0.064 108.888 108.800 0.039 0.000 2.448 207 G HA2 0.445 4.404 3.960 -0.001 0.000 0.219 207 G HA3 0.445 4.404 3.960 -0.001 0.000 0.219 207 G C 0.803 175.727 174.900 0.041 0.000 1.127 207 G CA 2.094 47.219 45.100 0.042 0.000 0.766 207 G HN 1.852 nan 8.290 nan 0.000 0.552 208 A N -0.729 122.113 122.820 0.036 0.000 2.469 208 A HA 0.618 4.937 4.320 -0.001 0.000 0.299 208 A C 0.191 177.801 177.584 0.043 0.000 1.098 208 A CA -0.398 51.666 52.037 0.045 0.000 0.737 208 A CB 1.177 20.204 19.000 0.045 0.000 1.312 208 A HN -0.024 nan 8.150 nan 0.000 0.414 209 D N 0.094 120.524 120.400 0.050 0.000 2.277 209 D HA 0.359 4.998 4.640 -0.001 0.000 0.209 209 D C 0.509 176.834 176.300 0.043 0.000 0.970 209 D CA 1.635 55.658 54.000 0.038 0.000 0.874 209 D CB 0.586 41.403 40.800 0.027 0.000 0.982 209 D HN 0.782 nan 8.370 nan 0.000 0.504 210 A N 0.255 123.116 122.820 0.069 0.000 2.513 210 A HA 0.427 4.746 4.320 -0.001 0.000 0.296 210 A C -1.866 175.819 177.584 0.169 0.000 1.052 210 A CA -0.738 51.355 52.037 0.093 0.000 0.714 210 A CB 1.001 20.037 19.000 0.059 0.000 1.279 210 A HN 0.092 nan 8.150 nan 0.000 0.397 211 Y N 2.953 123.273 120.300 0.033 0.000 2.420 211 Y HA 0.751 5.301 4.550 -0.001 0.000 0.334 211 Y C -0.820 175.138 175.900 0.096 0.000 1.094 211 Y CA -0.767 57.348 58.100 0.025 0.000 1.126 211 Y CB 1.250 39.673 38.460 -0.061 0.000 1.217 211 Y HN 0.981 nan 8.280 nan 0.000 0.462 212 Y N 1.684 121.525 120.300 -0.765 0.000 2.609 212 Y HA 0.814 5.363 4.550 -0.001 0.000 0.342 212 Y C -1.612 173.696 175.900 -0.986 0.000 1.058 212 Y CA -1.791 55.850 58.100 -0.765 0.000 1.055 212 Y CB 1.783 40.043 38.460 -0.333 0.000 1.292 212 Y HN 0.766 nan 8.280 nan 0.000 0.476 213 E N 2.113 121.870 120.200 -0.739 0.000 2.552 213 E HA 0.404 4.754 4.350 -0.001 0.000 0.297 213 E C -2.124 174.360 176.600 -0.193 0.000 1.038 213 E CA -0.657 55.426 56.400 -0.528 0.000 0.856 213 E CB 1.507 30.924 29.700 -0.473 0.000 1.222 213 E HN 0.854 nan 8.360 nan 0.000 0.422 214 M N 2.752 122.275 119.600 -0.128 0.000 2.149 214 M HA 0.540 5.019 4.480 -0.001 0.000 0.342 214 M C 0.669 176.909 176.300 -0.100 0.000 1.068 214 M CA 0.279 55.531 55.300 -0.080 0.000 0.991 214 M CB 1.785 34.361 32.600 -0.039 0.000 1.596 214 M HN 0.837 nan 8.290 nan 0.000 0.439 215 G N 2.487 111.209 108.800 -0.131 0.000 2.273 215 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.162 215 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.162 215 G C -0.162 174.585 174.900 -0.256 0.000 1.006 215 G CA -0.294 44.707 45.100 -0.164 0.000 0.704 215 G HN 0.731 nan 8.290 nan 0.000 0.487 216 I N -0.929 119.501 120.570 -0.233 0.000 3.211 216 I HA 0.756 4.925 4.170 -0.001 0.000 0.297 216 I C 0.513 176.288 176.117 -0.571 0.000 1.095 216 I CA -0.897 60.245 61.300 -0.263 0.000 1.239 216 I CB 0.464 38.408 38.000 -0.093 0.000 1.455 216 I HN 0.029 nan 8.210 nan 0.000 0.630 217 H N 0.288 119.110 119.070 -0.413 0.000 2.771 217 H HA 0.237 4.792 4.556 -0.001 0.000 0.367 217 H C 0.779 175.688 175.328 -0.698 0.000 1.172 217 H CA -0.404 55.179 56.048 -0.775 0.000 1.186 217 H CB 1.804 30.541 29.762 -1.707 0.000 1.790 217 H HN 1.041 nan 8.280 nan 0.000 0.556 218 C N -0.367 118.654 119.300 -0.465 0.000 2.403 218 C HA -0.152 4.308 4.460 -0.001 0.000 0.279 218 C C 2.221 177.163 174.990 -0.079 0.000 1.269 218 C CA 0.771 59.677 59.018 -0.187 0.000 1.774 218 C CB -1.929 25.761 27.740 -0.084 0.000 1.993 218 C HN 0.914 nan 8.230 nan 0.000 0.496 219 W N 1.691 123.063 121.300 0.119 0.000 2.800 219 W HA 0.276 4.935 4.660 -0.001 0.000 0.249 219 W C 1.422 177.989 176.519 0.081 0.000 1.294 219 W CA 0.607 58.004 57.345 0.086 0.000 1.402 219 W CB -0.928 28.574 29.460 0.070 0.000 1.126 219 W HN 0.136 nan 8.180 nan 0.000 0.652 220 D N 1.251 121.665 120.400 0.024 0.000 2.162 220 D HA -0.135 4.505 4.640 -0.001 0.000 0.203 220 D C 2.300 178.616 176.300 0.026 0.000 0.967 220 D CA 2.273 56.312 54.000 0.066 0.000 0.840 220 D CB -0.404 40.398 40.800 0.004 0.000 0.972 220 D HN 0.352 nan 8.370 nan 0.000 0.482 221 V N -2.463 117.461 119.914 0.017 0.000 3.605 221 V HA 0.486 4.605 4.120 -0.001 0.000 0.284 221 V C 1.961 178.074 176.094 0.032 0.000 1.386 221 V CA 0.533 62.834 62.300 0.001 0.000 1.053 221 V CB 0.284 32.108 31.823 0.001 0.000 0.857 221 V HN 0.012 nan 8.190 nan 0.000 0.436 222 A N 1.817 124.678 122.820 0.069 0.000 1.908 222 A HA 0.057 4.377 4.320 -0.001 0.000 0.218 222 A C 2.231 179.838 177.584 0.038 0.000 1.181 222 A CA 2.330 54.406 52.037 0.065 0.000 0.627 222 A CB -1.201 17.843 19.000 0.073 0.000 0.818 222 A HN 0.766 nan 8.150 nan 0.000 0.445 223 G N -1.504 107.327 108.800 0.053 0.000 2.459 223 G HA2 0.239 4.199 3.960 -0.001 0.000 0.213 223 G HA3 0.239 4.199 3.960 -0.001 0.000 0.213 223 G C 1.642 176.564 174.900 0.037 0.000 1.155 223 G CA 0.998 46.134 45.100 0.060 0.000 0.811 223 G HN 0.746 nan 8.290 nan 0.000 0.534 224 A N 0.962 123.778 122.820 -0.007 0.000 1.968 224 A HA 0.264 4.584 4.320 -0.001 0.000 0.217 224 A C 2.602 180.139 177.584 -0.079 0.000 1.169 224 A CA 1.773 53.770 52.037 -0.067 0.000 0.638 224 A CB -0.839 18.081 19.000 -0.134 0.000 0.812 224 A HN 0.437 nan 8.150 nan 0.000 0.446 225 G N 0.323 109.078 108.800 -0.076 0.000 2.446 225 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 225 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 225 G C 1.477 176.342 174.900 -0.058 0.000 1.168 225 G CA 1.315 46.351 45.100 -0.106 0.000 0.771 225 G HN 0.538 nan 8.290 nan 0.000 0.551 226 I N 0.651 121.214 120.570 -0.010 0.000 2.546 226 I HA 0.038 4.207 4.170 -0.001 0.000 0.255 226 I C 2.444 178.573 176.117 0.021 0.000 1.163 226 I CA 0.553 61.864 61.300 0.018 0.000 1.457 226 I CB -0.041 37.989 38.000 0.050 0.000 1.092 226 I HN 0.209 nan 8.210 nan 0.000 0.434 227 I N -0.886 119.694 120.570 0.016 0.000 2.179 227 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 227 I C 2.444 178.548 176.117 -0.021 0.000 1.088 227 I CA 1.124 62.433 61.300 0.014 0.000 1.357 227 I CB -0.537 37.474 38.000 0.020 0.000 1.051 227 I HN 0.048 nan 8.210 nan 0.000 0.409 228 V N 1.164 121.049 119.914 -0.049 0.000 2.261 228 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 228 V C 2.768 178.839 176.094 -0.039 0.000 1.047 228 V CA 2.720 64.987 62.300 -0.054 0.000 1.015 228 V CB -1.084 30.694 31.823 -0.075 0.000 0.642 228 V HN 0.645 nan 8.190 nan 0.000 0.446 229 T N -2.371 112.162 114.554 -0.035 0.000 2.777 229 T HA -0.176 4.174 4.350 -0.001 0.000 0.266 229 T C 1.683 176.375 174.700 -0.013 0.000 1.040 229 T CA 1.233 63.320 62.100 -0.021 0.000 1.141 229 T CB -0.370 68.490 68.868 -0.012 0.000 0.868 229 T HN 0.361 nan 8.240 nan 0.000 0.444 230 E N 1.689 121.883 120.200 -0.009 0.000 2.401 230 E HA 0.119 4.469 4.350 -0.001 0.000 0.199 230 E C 2.058 178.629 176.600 -0.050 0.000 1.023 230 E CA 0.832 57.223 56.400 -0.015 0.000 0.859 230 E CB -0.432 29.270 29.700 0.003 0.000 0.780 230 E HN 0.759 nan 8.360 nan 0.000 0.523 231 A N -0.458 122.333 122.820 -0.047 0.000 2.275 231 A HA 0.357 4.677 4.320 -0.001 0.000 0.212 231 A C 1.549 179.108 177.584 -0.041 0.000 1.201 231 A CA 0.850 52.852 52.037 -0.058 0.000 0.843 231 A CB 0.043 19.017 19.000 -0.043 0.000 0.873 231 A HN 0.222 nan 8.150 nan 0.000 0.492 232 G N -2.033 106.749 108.800 -0.030 0.000 2.159 232 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.227 232 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.227 232 G C 0.693 175.583 174.900 -0.016 0.000 0.986 232 G CA 0.203 45.291 45.100 -0.020 0.000 0.651 232 G HN 1.269 nan 8.290 nan 0.000 0.523 233 G N -1.446 107.343 108.800 -0.019 0.000 2.525 233 G HA2 0.716 4.675 3.960 -0.001 0.000 0.287 233 G HA3 0.716 4.675 3.960 -0.001 0.000 0.287 233 G C -0.407 174.482 174.900 -0.018 0.000 1.350 233 G CA 0.053 45.141 45.100 -0.019 0.000 1.039 233 G HN 1.182 nan 8.290 nan 0.000 0.513 234 V N -0.656 119.245 119.914 -0.021 0.000 2.876 234 V HA 0.669 4.789 4.120 -0.001 0.000 0.312 234 V C -0.792 175.276 176.094 -0.044 0.000 1.085 234 V CA -0.818 61.469 62.300 -0.021 0.000 0.945 234 V CB 1.923 33.741 31.823 -0.008 0.000 1.017 234 V HN 0.564 nan 8.190 nan 0.000 0.428 235 L N 5.746 126.936 121.223 -0.054 0.000 2.334 235 L HA 0.729 5.069 4.340 -0.001 0.000 0.273 235 L C -0.278 176.592 176.870 -0.001 0.000 1.013 235 L CA -0.344 54.428 54.840 -0.114 0.000 0.816 235 L CB 1.873 43.764 42.059 -0.281 0.000 1.278 235 L HN 0.598 nan 8.230 nan 0.000 0.431 236 M N 1.241 120.853 119.600 0.020 0.000 2.578 236 M HA 0.282 4.761 4.480 -0.001 0.000 0.276 236 M C -1.619 174.770 176.300 0.148 0.000 1.245 236 M CA -0.630 54.725 55.300 0.092 0.000 0.871 236 M CB 2.780 35.402 32.600 0.037 0.000 1.722 236 M HN 0.566 nan 8.290 nan 0.000 0.473 237 D N 0.987 121.474 120.400 0.144 0.000 2.344 237 D HA 0.190 4.830 4.640 -0.001 0.000 0.244 237 D C 1.032 177.365 176.300 0.054 0.000 1.134 237 D CA -0.022 54.047 54.000 0.116 0.000 0.930 237 D CB 1.696 42.535 40.800 0.065 0.000 1.175 237 D HN 0.538 nan 8.370 nan 0.000 0.437 238 V N 0.728 120.666 119.914 0.040 0.000 3.330 238 V HA -0.113 4.006 4.120 -0.001 0.000 0.273 238 V C 1.607 177.697 176.094 -0.007 0.000 1.179 238 V CA 1.871 64.177 62.300 0.010 0.000 1.174 238 V CB -1.377 30.453 31.823 0.011 0.000 0.794 238 V HN 0.644 nan 8.190 nan 0.000 0.527 239 T N -3.871 110.683 114.554 -0.000 0.000 3.086 239 T HA 0.490 4.840 4.350 -0.001 0.000 0.250 239 T C 1.680 176.374 174.700 -0.009 0.000 1.074 239 T CA 0.751 62.845 62.100 -0.009 0.000 0.988 239 T CB 0.472 69.335 68.868 -0.009 0.000 0.988 239 T HN 1.378 nan 8.240 nan 0.000 0.530 240 G N 0.773 109.572 108.800 -0.003 0.000 2.225 240 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.254 240 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.254 240 G C 0.581 175.486 174.900 0.007 0.000 0.988 240 G CA -0.106 44.993 45.100 -0.002 0.000 0.625 240 G HN 1.026 nan 8.290 nan 0.000 0.527 241 G N 0.881 109.687 108.800 0.009 0.000 2.667 241 G HA2 0.538 4.497 3.960 -0.001 0.000 0.250 241 G HA3 0.538 4.497 3.960 -0.001 0.000 0.250 241 G C -1.505 173.414 174.900 0.031 0.000 1.212 241 G CA -0.094 45.013 45.100 0.011 0.000 0.874 241 G HN 0.356 nan 8.290 nan 0.000 0.561 242 P HA 0.071 nan 4.420 nan 0.000 0.268 242 P C -0.210 177.137 177.300 0.079 0.000 1.205 242 P CA -0.414 62.719 63.100 0.055 0.000 0.771 242 P CB 0.582 32.298 31.700 0.027 0.000 0.858 243 F N 3.164 123.104 119.950 -0.017 0.000 2.604 243 F HA -0.025 4.501 4.527 -0.001 0.000 0.393 243 F C 0.273 176.057 175.800 -0.027 0.000 1.043 243 F CA 0.217 58.205 58.000 -0.020 0.000 1.227 243 F CB -0.357 38.634 39.000 -0.014 0.000 1.016 243 F HN 0.237 nan 8.300 nan 0.000 0.556 244 D N 5.817 125.844 120.400 -0.622 0.000 2.303 244 D HA 0.156 4.795 4.640 -0.001 0.000 0.236 244 D C 0.717 176.321 176.300 -1.160 0.000 1.068 244 D CA -0.541 53.023 54.000 -0.726 0.000 0.830 244 D CB 1.126 41.724 40.800 -0.336 0.000 1.109 244 D HN 0.543 nan 8.370 nan 0.000 0.496 245 L N 3.957 124.557 121.223 -1.037 0.000 2.191 245 L HA -0.034 4.306 4.340 -0.001 0.000 0.212 245 L C 1.441 178.125 176.870 -0.310 0.000 1.103 245 L CA 1.660 56.112 54.840 -0.646 0.000 0.769 245 L CB -0.258 41.622 42.059 -0.298 0.000 0.908 245 L HN 0.616 nan 8.230 nan 0.000 0.438 246 M N -1.733 117.703 119.600 -0.274 0.000 2.428 246 M HA 0.144 4.624 4.480 -0.001 0.000 0.239 246 M C 2.078 178.282 176.300 -0.160 0.000 1.121 246 M CA 0.754 55.952 55.300 -0.171 0.000 1.019 246 M CB -0.901 31.625 32.600 -0.123 0.000 1.485 246 M HN 0.451 nan 8.290 nan 0.000 0.484 247 S N 0.252 115.837 115.700 -0.191 0.000 2.489 247 S HA 0.002 4.472 4.470 -0.001 0.000 0.228 247 S C 1.071 175.601 174.600 -0.116 0.000 0.995 247 S CA 0.083 58.201 58.200 -0.137 0.000 0.934 247 S CB -0.057 63.063 63.200 -0.134 0.000 0.771 247 S HN 0.521 nan 8.310 nan 0.000 0.522 248 R N -0.065 120.354 120.500 -0.135 0.000 3.872 248 R HA -0.090 4.250 4.340 -0.001 0.000 0.341 248 R C -0.679 175.567 176.300 -0.090 0.000 1.172 248 R CA 0.757 56.756 56.100 -0.168 0.000 0.901 248 R CB -2.164 28.008 30.300 -0.214 0.000 1.422 248 R HN 0.563 nan 8.270 nan 0.000 0.523 249 R N -0.298 120.198 120.500 -0.005 0.000 2.673 249 R HA 0.717 5.057 4.340 -0.001 0.000 0.281 249 R C -1.137 175.263 176.300 0.167 0.000 0.991 249 R CA -0.689 55.434 56.100 0.038 0.000 0.896 249 R CB 3.094 33.407 30.300 0.021 0.000 1.201 249 R HN -0.026 nan 8.270 nan 0.000 0.457 250 V N 4.359 124.332 119.914 0.099 0.000 2.924 250 V HA 0.491 4.611 4.120 -0.001 0.000 0.300 250 V C -1.685 174.404 176.094 -0.009 0.000 1.227 250 V CA -0.546 61.803 62.300 0.081 0.000 0.954 250 V CB 2.181 34.016 31.823 0.020 0.000 1.055 250 V HN 0.655 nan 8.190 nan 0.000 0.429 251 I N 5.972 126.539 120.570 -0.005 0.000 2.382 251 I HA 0.728 4.897 4.170 -0.001 0.000 0.286 251 I C 0.306 176.407 176.117 -0.027 0.000 1.002 251 I CA -0.416 60.882 61.300 -0.003 0.000 1.135 251 I CB 1.889 39.895 38.000 0.010 0.000 1.288 251 I HN 0.753 nan 8.210 nan 0.000 0.448 252 A N 5.807 128.649 122.820 0.037 0.000 2.322 252 A HA 0.861 5.181 4.320 -0.001 0.000 0.327 252 A C -0.010 177.599 177.584 0.043 0.000 1.394 252 A CA -0.323 51.721 52.037 0.012 0.000 0.921 252 A CB 0.404 19.420 19.000 0.026 0.000 1.153 252 A HN 0.739 nan 8.150 nan 0.000 0.523 253 A N 2.268 125.094 122.820 0.009 0.000 2.282 253 A HA 0.627 4.947 4.320 -0.001 0.000 0.324 253 A C 1.038 178.623 177.584 0.002 0.000 1.119 253 A CA -0.285 51.760 52.037 0.014 0.000 0.880 253 A CB 0.541 19.543 19.000 0.002 0.000 1.294 253 A HN 0.861 nan 8.150 nan 0.000 0.493 254 N N -0.149 118.554 118.700 0.004 0.000 2.354 254 N HA -0.018 4.722 4.740 -0.001 0.000 0.179 254 N C -0.054 175.453 175.510 -0.005 0.000 1.021 254 N CA 1.311 54.360 53.050 -0.001 0.000 0.887 254 N CB -0.526 37.963 38.487 0.003 0.000 0.974 254 N HN 0.778 nan 8.380 nan 0.000 0.437 255 N N -2.253 116.444 118.700 -0.006 0.000 2.927 255 N HA 0.345 5.084 4.740 -0.001 0.000 0.248 255 N C -0.199 175.306 175.510 -0.009 0.000 1.443 255 N CA -0.885 52.161 53.050 -0.007 0.000 0.870 255 N CB 1.083 39.566 38.487 -0.007 0.000 1.444 255 N HN -0.314 nan 8.380 nan 0.000 0.519 256 R N -0.018 120.477 120.500 -0.008 0.000 2.127 256 R HA 0.177 4.516 4.340 -0.001 0.000 0.238 256 R C 1.323 177.615 176.300 -0.013 0.000 1.134 256 R CA 1.467 57.562 56.100 -0.008 0.000 0.975 256 R CB -0.697 29.600 30.300 -0.005 0.000 0.865 256 R HN 0.673 nan 8.270 nan 0.000 0.447 257 I N -0.296 120.265 120.570 -0.015 0.000 2.286 257 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 257 I C 1.986 178.087 176.117 -0.026 0.000 1.104 257 I CA 1.090 62.378 61.300 -0.019 0.000 1.397 257 I CB -0.155 37.834 38.000 -0.018 0.000 1.072 257 I HN 0.131 nan 8.210 nan 0.000 0.417 258 L N 0.330 121.538 121.223 -0.025 0.000 2.027 258 L HA -0.164 4.175 4.340 -0.001 0.000 0.206 258 L C 2.842 179.689 176.870 -0.038 0.000 1.074 258 L CA 1.356 56.177 54.840 -0.032 0.000 0.745 258 L CB -0.605 41.440 42.059 -0.023 0.000 0.898 258 L HN 0.235 nan 8.230 nan 0.000 0.433 259 A N -0.222 122.581 122.820 -0.028 0.000 1.933 259 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 259 A C 2.079 179.640 177.584 -0.038 0.000 1.175 259 A CA 1.696 53.716 52.037 -0.029 0.000 0.628 259 A CB -0.427 18.564 19.000 -0.015 0.000 0.814 259 A HN 0.452 nan 8.150 nan 0.000 0.444 260 E N -1.257 118.923 120.200 -0.033 0.000 2.204 260 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 260 E C 2.253 178.824 176.600 -0.048 0.000 0.989 260 E CA 0.901 57.281 56.400 -0.034 0.000 0.824 260 E CB -0.019 29.666 29.700 -0.026 0.000 0.756 260 E HN 0.432 nan 8.360 nan 0.000 0.477 261 R N 1.075 121.542 120.500 -0.056 0.000 2.062 261 R HA -0.014 4.326 4.340 -0.001 0.000 0.226 261 R C 1.916 178.158 176.300 -0.095 0.000 1.125 261 R CA 1.099 57.159 56.100 -0.066 0.000 0.966 261 R CB -0.533 29.730 30.300 -0.062 0.000 0.861 261 R HN 0.103 nan 8.270 nan 0.000 0.433 262 I N 0.787 121.285 120.570 -0.121 0.000 2.127 262 I HA -0.297 3.872 4.170 -0.001 0.000 0.241 262 I C 2.359 178.366 176.117 -0.184 0.000 1.075 262 I CA 1.628 62.807 61.300 -0.202 0.000 1.334 262 I CB -0.606 37.238 38.000 -0.260 0.000 1.040 262 I HN 0.264 nan 8.210 nan 0.000 0.405 263 A N 0.674 123.419 122.820 -0.125 0.000 1.915 263 A HA -0.343 3.976 4.320 -0.001 0.000 0.220 263 A C 2.422 179.958 177.584 -0.080 0.000 1.198 263 A CA 2.379 54.363 52.037 -0.088 0.000 0.647 263 A CB -0.724 18.245 19.000 -0.052 0.000 0.825 263 A HN 0.372 nan 8.150 nan 0.000 0.456 264 K N -0.735 119.620 120.400 -0.074 0.000 2.097 264 K HA -0.151 4.168 4.320 -0.001 0.000 0.205 264 K C 1.739 178.299 176.600 -0.066 0.000 1.050 264 K CA 1.573 57.824 56.287 -0.060 0.000 0.938 264 K CB -0.142 32.327 32.500 -0.052 0.000 0.718 264 K HN 0.573 nan 8.250 nan 0.000 0.442 265 E N 0.924 121.070 120.200 -0.089 0.000 2.086 265 E HA -0.027 4.322 4.350 -0.001 0.000 0.190 265 E C 1.331 177.878 176.600 -0.089 0.000 0.975 265 E CA 0.359 56.707 56.400 -0.087 0.000 0.813 265 E CB -0.173 29.466 29.700 -0.103 0.000 0.768 265 E HN 0.464 nan 8.360 nan 0.000 0.457 266 I N 0.103 120.601 120.570 -0.120 0.000 2.581 266 I HA 0.155 4.324 4.170 -0.001 0.000 0.288 266 I C -0.022 176.061 176.117 -0.057 0.000 1.047 266 I CA -0.711 60.528 61.300 -0.101 0.000 1.374 266 I CB 0.657 38.563 38.000 -0.157 0.000 1.423 266 I HN -0.212 nan 8.210 nan 0.000 0.549 267 Q N 4.060 123.839 119.800 -0.034 0.000 2.293 267 Q HA 0.395 4.734 4.340 -0.001 0.000 0.251 267 Q C -0.720 175.271 176.000 -0.014 0.000 0.930 267 Q CA -0.846 54.944 55.803 -0.022 0.000 0.893 267 Q CB 2.167 30.896 28.738 -0.015 0.000 1.215 267 Q HN 0.592 nan 8.270 nan 0.000 0.425 268 V N 3.921 123.827 119.914 -0.014 0.000 2.470 268 V HA 0.100 4.220 4.120 -0.001 0.000 0.276 268 V C 0.171 176.258 176.094 -0.011 0.000 1.040 268 V CA 0.039 62.332 62.300 -0.011 0.000 1.008 268 V CB 0.311 32.125 31.823 -0.014 0.000 0.990 268 V HN 0.610 nan 8.190 nan 0.000 0.477 269 I N 8.674 129.237 120.570 -0.010 0.000 2.337 269 I HA 0.251 4.420 4.170 -0.001 0.000 0.291 269 I C -1.686 174.419 176.117 -0.019 0.000 1.046 269 I CA -1.772 59.520 61.300 -0.014 0.000 1.324 269 I CB 1.492 39.484 38.000 -0.014 0.000 1.409 269 I HN 0.483 nan 8.210 nan 0.000 0.494 270 P HA 0.102 nan 4.420 nan 0.000 0.257 270 P C -1.091 176.197 177.300 -0.021 0.000 1.189 270 P CA 0.457 63.547 63.100 -0.018 0.000 0.780 270 P CB 0.247 31.939 31.700 -0.013 0.000 0.772 271 L N 2.043 123.250 121.223 -0.028 0.000 2.434 271 L HA 0.397 4.736 4.340 -0.001 0.000 0.260 271 L C 0.420 177.272 176.870 -0.030 0.000 0.983 271 L CA -1.046 53.774 54.840 -0.033 0.000 0.820 271 L CB 2.519 44.543 42.059 -0.058 0.000 1.361 271 L HN 0.314 nan 8.230 nan 0.000 0.410 272 Q N 2.915 122.704 119.800 -0.017 0.000 2.314 272 Q HA 0.379 4.719 4.340 -0.001 0.000 0.258 272 Q C -0.577 175.412 176.000 -0.018 0.000 0.954 272 Q CA -0.485 55.313 55.803 -0.008 0.000 0.890 272 Q CB 1.171 29.916 28.738 0.013 0.000 1.210 272 Q HN 0.562 nan 8.270 nan 0.000 0.410 273 R N 2.736 123.222 120.500 -0.022 0.000 2.668 273 R HA 0.127 4.466 4.340 -0.001 0.000 0.268 273 R C -0.002 176.294 176.300 -0.006 0.000 1.232 273 R CA -0.589 55.488 56.100 -0.038 0.000 1.166 273 R CB 0.222 30.494 30.300 -0.047 0.000 1.179 273 R HN 0.637 nan 8.270 nan 0.000 0.606 274 D N -0.026 120.364 120.400 -0.018 0.000 2.349 274 D HA -0.043 4.596 4.640 -0.001 0.000 0.215 274 D C 0.112 176.428 176.300 0.026 0.000 1.016 274 D CA 0.788 54.804 54.000 0.027 0.000 0.870 274 D CB 0.046 40.838 40.800 -0.013 0.000 0.917 274 D HN 0.510 nan 8.370 nan 0.000 0.524 275 D N -0.650 119.750 120.400 -0.001 0.000 2.440 275 D HA 0.055 4.695 4.640 -0.001 0.000 0.216 275 D C 0.068 176.371 176.300 0.004 0.000 1.150 275 D CA -0.135 53.865 54.000 0.001 0.000 0.832 275 D CB -0.036 40.751 40.800 -0.021 0.000 0.992 275 D HN 0.049 nan 8.370 nan 0.000 0.502 276 E N -0.218 119.988 120.200 0.010 0.000 2.227 276 E HA 0.612 4.962 4.350 -0.001 0.000 0.268 276 E C -0.472 176.142 176.600 0.024 0.000 0.907 276 E CA -0.504 55.903 56.400 0.011 0.000 0.786 276 E CB 1.794 31.497 29.700 0.004 0.000 1.191 276 E HN 0.255 nan 8.360 nan 0.000 0.411 277 D N 0.000 120.413 120.400 0.021 0.000 6.856 277 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 277 D CA 0.000 nan 54.000 nan 0.000 0.868 277 D CB 0.000 nan 40.800 nan 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683