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 3ko1_1_E DATA FIRST_RESID 28 DATA SEQUENCE GKEAVRANIA AVKAVEEALK STYGPRGMDK MLVDSLGDIT ITNDGATILD DATA SEQUENCE KMDLQHPAAK LLVQIAKGQD EETADGTKTA VIFSGELVKK AEDLLYKDVH DATA SEQUENCE PTIIISGYKK AEEVALQTIQ ELAQTVSIND TDLLRKIAMT SLSSKAVAGA DATA SEQUENCE REYIADIVVK AVTQVAELRG DKWYVDLDNI QIVKKAGGSI NDTQLVYGIV DATA SEQUENCE VDKEVVHPGM PKRLENAKIA LIDASLEVEK PELDAEIRIN DPTQMQKFLD DATA SEQUENCE EEENLIKEKV DKILATGANV IICQKGIDEV AQSYLAKKGV LAVRRAKKSD DATA SEQUENCE LEKLARATGG RVVSNIDEIS EQDLGYASLI EERKVGEDKM VFVEGAKNPK DATA SEQUENCE SISILIRGGL ERLVDETERA LRDALGTVAD VIKDGRAIAG GGAVEIEIAK DATA SEQUENCE KLRKYAPQVG GKEQLAVEAY ANALESLVSI LIENAGFDPI DLLMKLRSTH DATA SEQUENCE ENENNKWYGI DLYAGQPVDM WQKGVIEPAL VKMNAIKAAT EAATLVLRID DATA SEQUENCE DVVSA 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 28 G C 0.000 174.900 174.900 0.000 0.000 0.946 28 G CA 0.000 45.105 45.100 0.008 0.000 0.502 29 K N 0.209 120.608 120.400 -0.002 0.000 2.189 29 K HA -0.195 4.120 4.320 -0.008 0.000 0.207 29 K C 2.260 178.860 176.600 0.001 0.000 1.046 29 K CA 1.999 58.284 56.287 -0.003 0.000 0.928 29 K CB -0.101 32.397 32.500 -0.004 0.000 0.720 29 K HN 0.526 nan 8.250 nan 0.000 0.458 30 E N 0.380 120.582 120.200 0.004 0.000 2.144 30 E HA -0.302 4.043 4.350 -0.008 0.000 0.243 30 E C 1.954 178.560 176.600 0.010 0.000 1.043 30 E CA 2.204 58.608 56.400 0.007 0.000 0.952 30 E CB -0.726 28.980 29.700 0.009 0.000 0.849 30 E HN 0.434 nan 8.360 nan 0.000 0.522 31 A N 0.894 123.723 122.820 0.016 0.000 1.943 31 A HA 0.034 4.350 4.320 -0.008 0.000 0.213 31 A C 2.667 180.265 177.584 0.024 0.000 1.181 31 A CA 0.992 53.046 52.037 0.028 0.000 0.653 31 A CB -0.519 18.505 19.000 0.039 0.000 0.833 31 A HN 0.116 nan 8.150 nan 0.000 0.451 32 V N 0.831 120.753 119.914 0.013 0.000 2.428 32 V HA -0.306 3.809 4.120 -0.008 0.000 0.255 32 V C 2.742 178.835 176.094 -0.003 0.000 1.080 32 V CA 2.308 64.610 62.300 0.004 0.000 1.083 32 V CB -0.923 30.893 31.823 -0.012 0.000 0.665 32 V HN 0.521 nan 8.190 nan 0.000 0.461 33 R N 0.340 120.837 120.500 -0.006 0.000 2.066 33 R HA -0.088 4.247 4.340 -0.008 0.000 0.232 33 R C 2.352 178.631 176.300 -0.036 0.000 1.131 33 R CA 1.927 58.018 56.100 -0.016 0.000 0.955 33 R CB -0.987 29.307 30.300 -0.011 0.000 0.851 33 R HN 0.491 nan 8.270 nan 0.000 0.432 34 A N 1.964 124.762 122.820 -0.037 0.000 1.859 34 A HA -0.241 4.074 4.320 -0.008 0.000 0.217 34 A C 1.930 179.420 177.584 -0.156 0.000 1.198 34 A CA 1.946 53.922 52.037 -0.101 0.000 0.629 34 A CB -0.772 18.201 19.000 -0.046 0.000 0.830 34 A HN 0.453 nan 8.150 nan 0.000 0.446 35 N N 0.205 118.895 118.700 -0.016 0.000 2.036 35 N HA -0.182 4.553 4.740 -0.008 0.000 0.195 35 N C 1.812 177.309 175.510 -0.021 0.000 1.037 35 N CA 1.873 54.949 53.050 0.043 0.000 0.855 35 N CB -0.619 37.922 38.487 0.090 0.000 1.033 35 N HN 0.584 nan 8.380 nan 0.000 0.423 36 I N 1.637 122.193 120.570 -0.023 0.000 2.087 36 I HA -0.341 3.824 4.170 -0.008 0.000 0.240 36 I C 2.522 178.606 176.117 -0.055 0.000 1.054 36 I CA 1.410 62.691 61.300 -0.031 0.000 1.311 36 I CB -0.563 37.420 38.000 -0.028 0.000 1.024 36 I HN 0.101 nan 8.210 nan 0.000 0.402 37 A N 0.885 123.659 122.820 -0.077 0.000 1.870 37 A HA -0.363 3.952 4.320 -0.008 0.000 0.219 37 A C 2.544 180.064 177.584 -0.106 0.000 1.224 37 A CA 2.949 54.929 52.037 -0.094 0.000 0.650 37 A CB -1.310 17.619 19.000 -0.118 0.000 0.836 37 A HN 0.524 nan 8.150 nan 0.000 0.454 38 A N -0.991 121.729 122.820 -0.166 0.000 1.892 38 A HA -0.092 4.224 4.320 -0.008 0.000 0.218 38 A C 2.290 179.848 177.584 -0.042 0.000 1.188 38 A CA 2.377 54.335 52.037 -0.131 0.000 0.631 38 A CB -1.243 17.656 19.000 -0.168 0.000 0.822 38 A HN 0.599 nan 8.150 nan 0.000 0.447 39 V N 0.317 120.215 119.914 -0.025 0.000 2.233 39 V HA -0.332 3.784 4.120 -0.008 0.000 0.247 39 V C 2.444 178.521 176.094 -0.028 0.000 1.050 39 V CA 2.438 64.731 62.300 -0.012 0.000 1.010 39 V CB -0.867 30.951 31.823 -0.009 0.000 0.637 39 V HN 0.561 nan 8.190 nan 0.000 0.444 40 K N 0.290 120.664 120.400 -0.042 0.000 2.089 40 K HA -0.264 4.051 4.320 -0.008 0.000 0.210 40 K C 2.306 178.881 176.600 -0.041 0.000 1.048 40 K CA 1.674 57.932 56.287 -0.048 0.000 0.926 40 K CB -0.577 31.892 32.500 -0.052 0.000 0.714 40 K HN 0.509 nan 8.250 nan 0.000 0.448 41 A N 1.253 124.049 122.820 -0.039 0.000 1.873 41 A HA -0.172 4.144 4.320 -0.008 0.000 0.218 41 A C 2.450 180.023 177.584 -0.018 0.000 1.193 41 A CA 1.924 53.943 52.037 -0.031 0.000 0.629 41 A CB -0.858 18.121 19.000 -0.035 0.000 0.826 41 A HN 0.097 nan 8.150 nan 0.000 0.447 42 V N 0.073 119.980 119.914 -0.011 0.000 2.332 42 V HA -0.305 3.811 4.120 -0.008 0.000 0.248 42 V C 2.511 178.602 176.094 -0.006 0.000 1.055 42 V CA 2.406 64.706 62.300 -0.000 0.000 1.038 42 V CB -0.861 30.968 31.823 0.009 0.000 0.651 42 V HN 0.771 nan 8.190 nan 0.000 0.450 43 E N 0.172 120.361 120.200 -0.019 0.000 2.038 43 E HA -0.260 4.085 4.350 -0.008 0.000 0.195 43 E C 2.098 178.684 176.600 -0.024 0.000 1.000 43 E CA 1.360 57.743 56.400 -0.029 0.000 0.803 43 E CB -0.090 29.579 29.700 -0.052 0.000 0.750 43 E HN 0.528 nan 8.360 nan 0.000 0.448 44 E N -0.338 119.847 120.200 -0.026 0.000 2.455 44 E HA -0.170 4.175 4.350 -0.008 0.000 0.202 44 E C 1.364 177.957 176.600 -0.011 0.000 1.045 44 E CA 0.815 57.202 56.400 -0.021 0.000 0.872 44 E CB 0.017 29.703 29.700 -0.023 0.000 0.792 44 E HN 0.373 nan 8.360 nan 0.000 0.542 45 A N -0.536 122.281 122.820 -0.004 0.000 2.115 45 A HA 0.088 4.403 4.320 -0.008 0.000 0.211 45 A C 1.837 179.429 177.584 0.013 0.000 1.169 45 A CA 0.301 52.340 52.037 0.004 0.000 0.787 45 A CB 0.266 19.270 19.000 0.006 0.000 0.858 45 A HN 0.145 nan 8.150 nan 0.000 0.474 46 L N -1.416 119.817 121.223 0.018 0.000 2.609 46 L HA 0.285 4.620 4.340 -0.008 0.000 0.230 46 L C 1.821 178.721 176.870 0.049 0.000 1.064 46 L CA 0.821 55.685 54.840 0.040 0.000 0.873 46 L CB -0.383 41.710 42.059 0.058 0.000 1.139 46 L HN 0.272 nan 8.230 nan 0.000 0.490 47 K N 0.845 121.256 120.400 0.018 0.000 2.108 47 K HA -0.315 4.000 4.320 -0.008 0.000 0.219 47 K C 1.835 178.463 176.600 0.046 0.000 1.054 47 K CA 2.428 58.718 56.287 0.006 0.000 0.945 47 K CB -0.243 32.242 32.500 -0.025 0.000 0.728 47 K HN 0.454 nan 8.250 nan 0.000 0.462 48 S N -1.138 114.581 115.700 0.032 0.000 2.660 48 S HA -0.056 4.410 4.470 -0.008 0.000 0.228 48 S C 1.244 175.870 174.600 0.044 0.000 0.966 48 S CA 1.043 59.261 58.200 0.030 0.000 0.940 48 S CB -0.065 63.140 63.200 0.009 0.000 0.773 48 S HN 0.547 nan 8.310 nan 0.000 0.535 49 T N -3.658 110.940 114.554 0.074 0.000 3.043 49 T HA 0.286 4.631 4.350 -0.008 0.000 0.272 49 T C 0.226 174.988 174.700 0.104 0.000 0.990 49 T CA -0.648 61.491 62.100 0.065 0.000 0.897 49 T CB -0.451 68.446 68.868 0.049 0.000 1.111 49 T HN 0.310 nan 8.240 nan 0.000 0.529 50 Y N 2.752 123.053 120.300 0.002 0.000 2.223 50 Y HA 0.411 4.957 4.550 -0.007 0.000 0.352 50 Y C 1.256 177.161 175.900 0.009 0.000 1.293 50 Y CA 1.154 59.259 58.100 0.010 0.000 1.601 50 Y CB -0.270 38.200 38.460 0.017 0.000 1.407 50 Y HN 0.698 nan 8.280 nan 0.000 0.639 51 G N 1.695 110.220 108.800 -0.459 0.000 2.880 51 G HA2 -0.186 3.770 3.960 -0.008 0.000 0.617 51 G HA3 -0.186 3.770 3.960 -0.008 0.000 0.617 51 G C -2.167 172.641 174.900 -0.155 0.000 1.493 51 G CA -0.423 44.537 45.100 -0.233 0.000 0.916 51 G HN 0.649 nan 8.290 nan 0.000 0.553 52 P HA 0.066 nan 4.420 nan 0.000 0.240 52 P C 0.932 178.222 177.300 -0.016 0.000 1.190 52 P CA 0.734 63.809 63.100 -0.042 0.000 0.781 52 P CB 0.364 32.065 31.700 0.003 0.000 0.931 53 R N 0.232 120.709 120.500 -0.038 0.000 2.748 53 R HA 0.387 4.722 4.340 -0.008 0.000 0.395 53 R C 0.817 177.080 176.300 -0.062 0.000 1.128 53 R CA -0.237 55.821 56.100 -0.070 0.000 1.042 53 R CB 0.073 30.268 30.300 -0.175 0.000 1.392 53 R HN 0.046 nan 8.270 nan 0.000 0.582 54 G N 0.359 109.138 108.800 -0.034 0.000 2.570 54 G HA2 0.141 4.096 3.960 -0.008 0.000 0.276 54 G HA3 0.141 4.096 3.960 -0.008 0.000 0.276 54 G C 0.129 175.018 174.900 -0.019 0.000 1.346 54 G CA -0.476 44.616 45.100 -0.013 0.000 1.034 54 G HN 0.064 nan 8.290 nan 0.000 0.512 55 M N -0.346 119.250 119.600 -0.007 0.000 2.363 55 M HA 0.400 4.875 4.480 -0.008 0.000 0.280 55 M C -0.566 175.731 176.300 -0.006 0.000 1.182 55 M CA -0.375 54.918 55.300 -0.012 0.000 0.974 55 M CB 1.085 33.679 32.600 -0.010 0.000 1.452 55 M HN 0.329 nan 8.290 nan 0.000 0.507 56 D N 0.710 121.105 120.400 -0.008 0.000 2.481 56 D HA 0.394 5.029 4.640 -0.008 0.000 0.244 56 D C -0.639 175.658 176.300 -0.004 0.000 1.057 56 D CA -0.445 53.551 54.000 -0.005 0.000 0.848 56 D CB 1.924 42.719 40.800 -0.009 0.000 1.388 56 D HN 0.130 nan 8.370 nan 0.000 0.475 57 K N 1.286 121.686 120.400 -0.001 0.000 2.164 57 K HA 0.452 4.767 4.320 -0.008 0.000 0.258 57 K C -0.207 176.392 176.600 -0.002 0.000 0.951 57 K CA -0.606 55.681 56.287 -0.000 0.000 0.844 57 K CB 2.501 35.003 32.500 0.003 0.000 1.099 57 K HN 0.450 nan 8.250 nan 0.000 0.435 58 M N 3.655 123.253 119.600 -0.003 0.000 2.404 58 M HA 0.412 4.887 4.480 -0.008 0.000 0.338 58 M C -1.438 174.861 176.300 -0.002 0.000 1.150 58 M CA -0.678 54.620 55.300 -0.003 0.000 1.016 58 M CB 0.822 33.419 32.600 -0.005 0.000 1.672 58 M HN 0.420 nan 8.290 nan 0.000 0.448 59 L N 5.590 126.812 121.223 -0.002 0.000 2.404 59 L HA 0.524 4.859 4.340 -0.008 0.000 0.272 59 L C -1.256 175.613 176.870 -0.002 0.000 0.980 59 L CA -0.925 53.914 54.840 -0.001 0.000 0.836 59 L CB 1.902 43.961 42.059 -0.000 0.000 1.238 59 L HN 0.419 nan 8.230 nan 0.000 0.408 60 V N 1.676 121.589 119.914 -0.002 0.000 2.328 60 V HA 0.182 4.297 4.120 -0.008 0.000 0.278 60 V C 0.084 176.177 176.094 -0.002 0.000 1.021 60 V CA -0.550 61.749 62.300 -0.002 0.000 0.838 60 V CB 1.449 33.270 31.823 -0.003 0.000 0.999 60 V HN 0.639 nan 8.190 nan 0.000 0.447 61 D N 3.199 123.598 120.400 -0.002 0.000 2.419 61 D HA -0.038 4.597 4.640 -0.008 0.000 0.236 61 D C 1.455 177.754 176.300 -0.001 0.000 1.165 61 D CA 0.675 54.674 54.000 -0.001 0.000 0.882 61 D CB 1.496 42.295 40.800 -0.002 0.000 1.201 61 D HN 0.464 nan 8.370 nan 0.000 0.443 62 S N 1.843 117.543 115.700 -0.001 0.000 2.419 62 S HA -0.111 4.354 4.470 -0.008 0.000 0.233 62 S C 1.986 176.586 174.600 -0.001 0.000 1.016 62 S CA 0.497 58.697 58.200 -0.001 0.000 0.974 62 S CB -0.324 62.876 63.200 -0.000 0.000 0.786 62 S HN 0.549 nan 8.310 nan 0.000 0.492 63 L N -0.057 121.165 121.223 -0.002 0.000 2.191 63 L HA 0.065 4.400 4.340 -0.008 0.000 0.212 63 L C 1.666 178.535 176.870 -0.003 0.000 1.103 63 L CA 1.312 56.151 54.840 -0.002 0.000 0.769 63 L CB -0.269 41.789 42.059 -0.003 0.000 0.908 63 L HN 0.604 nan 8.230 nan 0.000 0.438 64 G N -1.598 107.200 108.800 -0.003 0.000 2.380 64 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.197 64 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.197 64 G C -0.153 174.745 174.900 -0.004 0.000 1.001 64 G CA -0.048 45.050 45.100 -0.003 0.000 0.668 64 G HN 0.322 nan 8.290 nan 0.000 0.483 65 D N 2.544 122.942 120.400 -0.004 0.000 2.389 65 D HA 0.418 5.053 4.640 -0.008 0.000 0.247 65 D C 0.911 177.209 176.300 -0.004 0.000 1.128 65 D CA 0.374 54.372 54.000 -0.004 0.000 0.884 65 D CB 1.446 42.243 40.800 -0.005 0.000 1.194 65 D HN 0.549 nan 8.370 nan 0.000 0.441 66 I N -0.904 119.663 120.570 -0.005 0.000 2.460 66 I HA 0.484 4.649 4.170 -0.008 0.000 0.298 66 I C -0.430 175.684 176.117 -0.006 0.000 0.989 66 I CA -0.519 60.778 61.300 -0.005 0.000 1.173 66 I CB 1.199 39.196 38.000 -0.005 0.000 1.338 66 I HN 0.022 nan 8.210 nan 0.000 0.456 67 T N 7.600 122.151 114.554 -0.005 0.000 2.949 67 T HA 0.557 4.903 4.350 -0.008 0.000 0.300 67 T C -0.023 174.674 174.700 -0.005 0.000 0.988 67 T CA -0.378 61.719 62.100 -0.005 0.000 0.993 67 T CB 1.312 70.177 68.868 -0.005 0.000 0.984 67 T HN 0.655 nan 8.240 nan 0.000 0.442 68 I N 0.849 121.415 120.570 -0.006 0.000 2.336 68 I HA 0.890 5.055 4.170 -0.008 0.000 0.292 68 I C -0.069 176.044 176.117 -0.006 0.000 0.991 68 I CA -0.429 60.868 61.300 -0.006 0.000 1.227 68 I CB 1.782 39.777 38.000 -0.007 0.000 1.366 68 I HN 0.521 nan 8.210 nan 0.000 0.466 69 T N 3.027 117.579 114.554 -0.004 0.000 2.711 69 T HA 0.372 4.717 4.350 -0.008 0.000 0.302 69 T C -0.763 173.936 174.700 -0.001 0.000 1.373 69 T CA -0.586 61.511 62.100 -0.004 0.000 1.000 69 T CB 1.651 70.517 68.868 -0.004 0.000 1.483 69 T HN 0.916 nan 8.240 nan 0.000 0.499 70 N N 0.995 119.694 118.700 -0.001 0.000 2.390 70 N HA 0.124 4.859 4.740 -0.008 0.000 0.259 70 N C -1.130 174.383 175.510 0.004 0.000 1.395 70 N CA -0.397 52.655 53.050 0.003 0.000 0.852 70 N CB 0.581 39.068 38.487 -0.001 0.000 1.371 70 N HN 0.591 nan 8.380 nan 0.000 0.491 71 D N 0.471 120.873 120.400 0.003 0.000 2.280 71 D HA 0.267 4.902 4.640 -0.008 0.000 0.243 71 D C 1.221 177.528 176.300 0.012 0.000 1.129 71 D CA -0.196 53.806 54.000 0.003 0.000 0.848 71 D CB 1.714 42.513 40.800 -0.001 0.000 1.107 71 D HN 0.261 nan 8.370 nan 0.000 0.471 72 G N 3.784 112.596 108.800 0.019 0.000 2.553 72 G HA2 -0.340 3.616 3.960 -0.008 0.000 0.218 72 G HA3 -0.340 3.616 3.960 -0.008 0.000 0.218 72 G C 1.430 176.343 174.900 0.022 0.000 1.195 72 G CA 1.539 46.656 45.100 0.028 0.000 0.779 72 G HN 0.660 nan 8.290 nan 0.000 0.577 73 A N 0.204 123.035 122.820 0.018 0.000 1.870 73 A HA -0.197 4.119 4.320 -0.008 0.000 0.219 73 A C 2.535 180.127 177.584 0.013 0.000 1.224 73 A CA 3.182 55.228 52.037 0.016 0.000 0.650 73 A CB -1.438 17.569 19.000 0.012 0.000 0.836 73 A HN 0.361 nan 8.150 nan 0.000 0.454 74 T N 0.457 115.017 114.554 0.010 0.000 2.699 74 T HA -0.147 4.199 4.350 -0.008 0.000 0.268 74 T C 1.699 176.405 174.700 0.009 0.000 1.036 74 T CA 1.532 63.636 62.100 0.008 0.000 1.147 74 T CB -0.366 68.505 68.868 0.004 0.000 0.862 74 T HN 0.357 nan 8.240 nan 0.000 0.446 75 I N 0.303 120.880 120.570 0.012 0.000 2.614 75 I HA -0.021 4.145 4.170 -0.008 0.000 0.258 75 I C 1.745 177.871 176.117 0.015 0.000 1.189 75 I CA 1.114 62.422 61.300 0.013 0.000 1.462 75 I CB -0.895 37.115 38.000 0.017 0.000 1.092 75 I HN 0.247 nan 8.210 nan 0.000 0.442 76 L N -0.313 120.920 121.223 0.016 0.000 2.425 76 L HA 0.062 4.397 4.340 -0.008 0.000 0.215 76 L C 1.926 178.804 176.870 0.014 0.000 1.065 76 L CA 0.891 55.741 54.840 0.017 0.000 0.842 76 L CB -0.477 41.594 42.059 0.021 0.000 1.033 76 L HN 0.010 nan 8.230 nan 0.000 0.474 77 D N 0.177 120.584 120.400 0.013 0.000 2.097 77 D HA -0.116 4.519 4.640 -0.008 0.000 0.197 77 D C 1.804 178.109 176.300 0.009 0.000 0.984 77 D CA 1.025 55.031 54.000 0.010 0.000 0.826 77 D CB -0.010 40.795 40.800 0.009 0.000 0.973 77 D HN 0.067 nan 8.370 nan 0.000 0.460 78 K N -0.051 120.354 120.400 0.008 0.000 2.486 78 K HA 0.047 4.362 4.320 -0.008 0.000 0.194 78 K C 0.807 177.411 176.600 0.007 0.000 1.033 78 K CA -0.009 56.281 56.287 0.006 0.000 1.004 78 K CB 0.084 32.586 32.500 0.004 0.000 0.798 78 K HN 0.274 nan 8.250 nan 0.000 0.495 79 M N 1.903 121.508 119.600 0.009 0.000 2.036 79 M HA 0.169 4.644 4.480 -0.008 0.000 0.337 79 M C -1.541 174.766 176.300 0.012 0.000 1.012 79 M CA -0.496 54.810 55.300 0.010 0.000 0.962 79 M CB 0.757 33.364 32.600 0.011 0.000 1.423 79 M HN -0.204 nan 8.290 nan 0.000 0.405 80 D N 4.897 125.304 120.400 0.011 0.000 2.383 80 D HA 0.365 5.000 4.640 -0.008 0.000 0.252 80 D C -0.932 175.378 176.300 0.017 0.000 1.166 80 D CA 0.206 54.214 54.000 0.013 0.000 0.879 80 D CB 0.749 41.556 40.800 0.011 0.000 1.164 80 D HN 0.443 nan 8.370 nan 0.000 0.462 81 L N 1.340 122.576 121.223 0.021 0.000 2.330 81 L HA 0.508 4.843 4.340 -0.008 0.000 0.271 81 L C 0.715 177.604 176.870 0.033 0.000 1.013 81 L CA -0.575 54.284 54.840 0.031 0.000 0.816 81 L CB 1.047 43.128 42.059 0.037 0.000 1.287 81 L HN 0.253 nan 8.230 nan 0.000 0.435 82 Q N -0.066 119.762 119.800 0.047 0.000 2.581 82 Q HA 0.062 4.397 4.340 -0.008 0.000 0.222 82 Q C -0.054 175.969 176.000 0.039 0.000 0.904 82 Q CA 0.227 56.051 55.803 0.036 0.000 0.923 82 Q CB 0.209 28.968 28.738 0.035 0.000 1.117 82 Q HN 0.884 nan 8.270 nan 0.000 0.618 83 H N 3.487 122.558 119.070 0.002 0.000 3.173 83 H HA -0.073 4.478 4.556 -0.008 0.000 0.311 83 H C -1.425 173.905 175.328 0.003 0.000 0.972 83 H CA 0.112 56.161 56.048 0.002 0.000 1.384 83 H CB 0.931 30.694 29.762 0.001 0.000 1.349 83 H HN 0.125 nan 8.280 nan 0.000 0.582 84 P HA -0.287 nan 4.420 nan 0.000 0.215 84 P C 1.159 178.418 177.300 -0.068 0.000 1.157 84 P CA 2.183 65.151 63.100 -0.219 0.000 0.874 84 P CB -0.085 31.450 31.700 -0.276 0.000 0.790 85 A N 1.013 123.843 122.820 0.017 0.000 1.884 85 A HA -0.217 4.098 4.320 -0.008 0.000 0.219 85 A C 2.633 180.278 177.584 0.102 0.000 1.197 85 A CA 3.113 55.229 52.037 0.131 0.000 0.637 85 A CB -1.746 17.416 19.000 0.269 0.000 0.827 85 A HN 0.288 nan 8.150 nan 0.000 0.450 86 A N -0.450 122.453 122.820 0.137 0.000 1.873 86 A HA -0.243 4.072 4.320 -0.008 0.000 0.218 86 A C 2.117 179.731 177.584 0.050 0.000 1.193 86 A CA 2.069 54.156 52.037 0.084 0.000 0.629 86 A CB -0.591 18.464 19.000 0.093 0.000 0.826 86 A HN 0.571 nan 8.150 nan 0.000 0.447 87 K N -1.103 119.319 120.400 0.036 0.000 2.152 87 K HA -0.136 4.179 4.320 -0.008 0.000 0.206 87 K C 1.848 178.460 176.600 0.021 0.000 1.048 87 K CA 1.295 57.594 56.287 0.021 0.000 0.933 87 K CB -0.341 32.162 32.500 0.005 0.000 0.721 87 K HN 0.392 nan 8.250 nan 0.000 0.447 88 L N 1.142 122.379 121.223 0.022 0.000 2.072 88 L HA -0.107 4.228 4.340 -0.008 0.000 0.205 88 L C 2.009 178.898 176.870 0.032 0.000 1.079 88 L CA 1.250 56.104 54.840 0.024 0.000 0.752 88 L CB -0.539 41.534 42.059 0.023 0.000 0.906 88 L HN 0.075 nan 8.230 nan 0.000 0.436 89 L N -0.592 120.653 121.223 0.038 0.000 1.988 89 L HA -0.120 4.215 4.340 -0.008 0.000 0.207 89 L C 2.593 179.485 176.870 0.037 0.000 1.071 89 L CA 2.340 57.203 54.840 0.039 0.000 0.744 89 L CB -1.015 41.066 42.059 0.038 0.000 0.893 89 L HN 0.261 nan 8.230 nan 0.000 0.433 90 V N -1.802 118.132 119.914 0.034 0.000 2.469 90 V HA -0.335 3.780 4.120 -0.008 0.000 0.251 90 V C 2.388 178.499 176.094 0.029 0.000 1.064 90 V CA 2.128 64.447 62.300 0.031 0.000 1.066 90 V CB -1.447 30.393 31.823 0.028 0.000 0.667 90 V HN 0.786 nan 8.190 nan 0.000 0.461 91 Q N 0.320 120.136 119.800 0.027 0.000 2.124 91 Q HA -0.151 4.184 4.340 -0.008 0.000 0.202 91 Q C 2.196 178.214 176.000 0.029 0.000 0.977 91 Q CA 2.561 58.379 55.803 0.025 0.000 0.850 91 Q CB -0.204 28.547 28.738 0.022 0.000 0.901 91 Q HN 0.787 nan 8.270 nan 0.000 0.429 92 I N 0.269 120.859 120.570 0.033 0.000 2.406 92 I HA -0.150 4.016 4.170 -0.008 0.000 0.249 92 I C 2.424 178.565 176.117 0.040 0.000 1.122 92 I CA 0.684 62.007 61.300 0.038 0.000 1.431 92 I CB -0.441 37.585 38.000 0.044 0.000 1.087 92 I HN 0.223 nan 8.210 nan 0.000 0.424 93 A N 1.377 124.221 122.820 0.041 0.000 1.832 93 A HA -0.178 4.137 4.320 -0.008 0.000 0.214 93 A C 2.373 179.979 177.584 0.036 0.000 1.200 93 A CA 1.493 53.556 52.037 0.043 0.000 0.610 93 A CB -0.502 18.524 19.000 0.045 0.000 0.842 93 A HN 0.212 nan 8.150 nan 0.000 0.444 94 K N -0.807 119.612 120.400 0.032 0.000 1.978 94 K HA -0.113 4.202 4.320 -0.008 0.000 0.214 94 K C 1.472 178.088 176.600 0.026 0.000 1.049 94 K CA 1.174 57.477 56.287 0.027 0.000 0.939 94 K CB -0.692 31.822 32.500 0.023 0.000 0.721 94 K HN 0.433 nan 8.250 nan 0.000 0.441 95 G N 2.549 111.364 108.800 0.026 0.000 3.180 95 G HA2 -0.081 3.874 3.960 -0.008 0.000 0.252 95 G HA3 -0.081 3.874 3.960 -0.008 0.000 0.252 95 G C 0.261 175.178 174.900 0.029 0.000 0.871 95 G CA -0.035 45.081 45.100 0.026 0.000 1.979 95 G HN 0.303 nan 8.290 nan 0.000 0.624 96 Q N -0.488 119.330 119.800 0.030 0.000 2.669 96 Q HA -0.000 4.335 4.340 -0.008 0.000 0.257 96 Q C 0.631 176.650 176.000 0.031 0.000 1.187 96 Q CA 0.566 56.388 55.803 0.032 0.000 1.136 96 Q CB 0.267 29.023 28.738 0.031 0.000 2.646 96 Q HN 0.345 nan 8.270 nan 0.000 0.592 97 D N -0.819 119.599 120.400 0.031 0.000 2.369 97 D HA 0.146 4.782 4.640 -0.008 0.000 0.211 97 D C -0.391 175.928 176.300 0.032 0.000 1.077 97 D CA 0.200 54.219 54.000 0.032 0.000 0.842 97 D CB 0.666 41.486 40.800 0.033 0.000 0.947 97 D HN 0.154 nan 8.370 nan 0.000 0.509 98 E N -1.026 119.191 120.200 0.028 0.000 2.269 98 E HA 0.205 4.550 4.350 -0.008 0.000 0.243 98 E C 0.330 176.943 176.600 0.022 0.000 1.114 98 E CA -0.555 55.861 56.400 0.028 0.000 0.896 98 E CB 0.714 30.428 29.700 0.025 0.000 1.811 98 E HN -0.283 nan 8.360 nan 0.000 0.472 99 E N 0.179 120.389 120.200 0.017 0.000 1.949 99 E HA -0.085 4.260 4.350 -0.008 0.000 0.205 99 E C 0.335 176.937 176.600 0.004 0.000 0.957 99 E CA 1.142 57.547 56.400 0.009 0.000 0.886 99 E CB -1.112 28.588 29.700 -0.000 0.000 0.824 99 E HN 0.520 nan 8.360 nan 0.000 0.555 100 T N -0.014 114.538 114.554 -0.004 0.000 2.870 100 T HA -0.074 4.272 4.350 -0.008 0.000 0.311 100 T C 0.899 175.599 174.700 -0.001 0.000 1.052 100 T CA 0.562 62.657 62.100 -0.007 0.000 1.131 100 T CB 0.397 69.256 68.868 -0.015 0.000 1.082 100 T HN 0.356 nan 8.240 nan 0.000 0.511 101 A N 3.742 126.561 122.820 -0.002 0.000 2.208 101 A HA 0.197 4.512 4.320 -0.008 0.000 0.209 101 A C 0.718 178.305 177.584 0.005 0.000 1.161 101 A CA 0.231 52.270 52.037 0.004 0.000 0.782 101 A CB -0.274 18.728 19.000 0.003 0.000 0.816 101 A HN 0.911 nan 8.150 nan 0.000 0.477 102 D N -1.230 119.167 120.400 -0.004 0.000 2.400 102 D HA 0.389 5.025 4.640 -0.008 0.000 0.238 102 D C 1.405 177.709 176.300 0.006 0.000 1.157 102 D CA 1.676 55.671 54.000 -0.008 0.000 0.889 102 D CB 0.330 41.115 40.800 -0.024 0.000 1.199 102 D HN 0.332 nan 8.370 nan 0.000 0.436 103 G N 0.516 109.325 108.800 0.015 0.000 2.234 103 G HA2 -0.382 3.573 3.960 -0.008 0.000 0.260 103 G HA3 -0.382 3.573 3.960 -0.008 0.000 0.260 103 G C 1.329 176.265 174.900 0.060 0.000 0.987 103 G CA 1.058 46.181 45.100 0.040 0.000 0.625 103 G HN 0.645 nan 8.290 nan 0.000 0.532 104 T N -1.303 113.281 114.554 0.049 0.000 2.867 104 T HA 0.049 4.394 4.350 -0.008 0.000 0.268 104 T C 1.970 176.716 174.700 0.078 0.000 1.057 104 T CA 1.864 63.997 62.100 0.055 0.000 1.136 104 T CB -0.099 68.793 68.868 0.041 0.000 0.874 104 T HN 0.496 nan 8.240 nan 0.000 0.466 105 K N 0.829 121.285 120.400 0.092 0.000 2.097 105 K HA -0.077 4.238 4.320 -0.008 0.000 0.206 105 K C 2.349 179.074 176.600 0.208 0.000 1.049 105 K CA 1.519 57.888 56.287 0.138 0.000 0.933 105 K CB -0.384 32.202 32.500 0.143 0.000 0.717 105 K HN 0.351 nan 8.250 nan 0.000 0.442 106 T N 0.436 115.136 114.554 0.243 0.000 2.698 106 T HA -0.087 4.258 4.350 -0.008 0.000 0.260 106 T C 1.807 176.600 174.700 0.155 0.000 1.044 106 T CA 1.258 63.525 62.100 0.278 0.000 1.149 106 T CB -0.466 68.546 68.868 0.241 0.000 0.864 106 T HN 0.387 nan 8.240 nan 0.000 0.419 107 A N 0.979 123.868 122.820 0.114 0.000 1.929 107 A HA -0.183 4.132 4.320 -0.008 0.000 0.221 107 A C 2.575 180.228 177.584 0.116 0.000 1.211 107 A CA 2.380 54.479 52.037 0.104 0.000 0.657 107 A CB -1.381 17.663 19.000 0.073 0.000 0.827 107 A HN 0.373 nan 8.150 nan 0.000 0.462 108 V N 0.110 120.076 119.914 0.088 0.000 2.283 108 V HA -0.156 3.960 4.120 -0.008 0.000 0.243 108 V C 2.256 178.370 176.094 0.034 0.000 1.039 108 V CA 1.893 64.228 62.300 0.058 0.000 1.016 108 V CB -0.496 31.355 31.823 0.047 0.000 0.650 108 V HN 0.508 nan 8.190 nan 0.000 0.449 109 I N 0.118 120.700 120.570 0.020 0.000 2.091 109 I HA -0.275 3.890 4.170 -0.008 0.000 0.239 109 I C 2.435 178.518 176.117 -0.057 0.000 1.061 109 I CA 2.444 63.709 61.300 -0.059 0.000 1.317 109 I CB -1.785 36.098 38.000 -0.195 0.000 1.031 109 I HN 0.477 nan 8.210 nan 0.000 0.401 110 F N 1.321 121.183 119.950 -0.146 0.000 2.161 110 F HA -0.267 4.255 4.527 -0.008 0.000 0.300 110 F C 2.930 178.638 175.800 -0.153 0.000 1.089 110 F CA 1.926 59.834 58.000 -0.154 0.000 1.282 110 F CB -0.220 38.710 39.000 -0.117 0.000 1.010 110 F HN 0.020 nan 8.300 nan 0.000 0.485 111 S N -0.032 115.678 115.700 0.018 0.000 2.351 111 S HA -0.176 4.289 4.470 -0.008 0.000 0.220 111 S C 2.342 176.853 174.600 -0.148 0.000 1.035 111 S CA 1.690 59.861 58.200 -0.049 0.000 1.031 111 S CB -1.257 61.961 63.200 0.030 0.000 0.928 111 S HN 0.566 nan 8.310 nan 0.000 0.433 112 G N 1.009 109.743 108.800 -0.110 0.000 2.448 112 G HA2 -0.133 3.822 3.960 -0.008 0.000 0.219 112 G HA3 -0.133 3.822 3.960 -0.008 0.000 0.219 112 G C 1.421 176.218 174.900 -0.171 0.000 1.127 112 G CA 0.568 45.601 45.100 -0.112 0.000 0.766 112 G HN 0.479 nan 8.290 nan 0.000 0.552 113 E N -0.003 120.041 120.200 -0.260 0.000 2.106 113 E HA -0.040 4.305 4.350 -0.008 0.000 0.192 113 E C 2.573 178.959 176.600 -0.357 0.000 0.984 113 E CA 0.421 56.639 56.400 -0.302 0.000 0.806 113 E CB -0.164 29.319 29.700 -0.361 0.000 0.750 113 E HN 0.299 nan 8.360 nan 0.000 0.458 114 L N 0.344 121.257 121.223 -0.518 0.000 2.046 114 L HA -0.160 4.175 4.340 -0.008 0.000 0.208 114 L C 2.478 179.278 176.870 -0.116 0.000 1.077 114 L CA 1.042 55.599 54.840 -0.472 0.000 0.747 114 L CB -0.993 40.655 42.059 -0.686 0.000 0.896 114 L HN -0.040 nan 8.230 nan 0.000 0.432 115 V N -0.654 119.197 119.914 -0.105 0.000 2.287 115 V HA -0.325 3.790 4.120 -0.008 0.000 0.248 115 V C 2.464 178.534 176.094 -0.041 0.000 1.053 115 V CA 1.725 64.006 62.300 -0.033 0.000 1.027 115 V CB -0.710 31.087 31.823 -0.043 0.000 0.646 115 V HN 0.425 nan 8.190 nan 0.000 0.447 116 K N 0.155 120.508 120.400 -0.078 0.000 1.978 116 K HA -0.184 4.131 4.320 -0.008 0.000 0.214 116 K C 2.246 178.815 176.600 -0.051 0.000 1.049 116 K CA 1.450 57.696 56.287 -0.068 0.000 0.939 116 K CB -0.341 32.106 32.500 -0.089 0.000 0.721 116 K HN 0.247 nan 8.250 nan 0.000 0.441 117 K N 0.449 120.810 120.400 -0.064 0.000 2.281 117 K HA -0.114 4.201 4.320 -0.008 0.000 0.203 117 K C 1.955 178.570 176.600 0.026 0.000 1.046 117 K CA 1.194 57.463 56.287 -0.030 0.000 0.938 117 K CB -0.222 32.246 32.500 -0.053 0.000 0.737 117 K HN 0.232 nan 8.250 nan 0.000 0.458 118 A N 0.898 123.749 122.820 0.052 0.000 1.970 118 A HA -0.109 4.206 4.320 -0.008 0.000 0.216 118 A C 2.123 179.703 177.584 -0.007 0.000 1.170 118 A CA 0.993 53.051 52.037 0.034 0.000 0.645 118 A CB -0.210 18.814 19.000 0.039 0.000 0.816 118 A HN 0.370 nan 8.150 nan 0.000 0.447 119 E N 0.275 120.472 120.200 -0.004 0.000 2.085 119 E HA -0.226 4.120 4.350 -0.008 0.000 0.194 119 E C 0.967 177.584 176.600 0.028 0.000 0.994 119 E CA 1.343 57.745 56.400 0.003 0.000 0.801 119 E CB -0.105 29.590 29.700 -0.009 0.000 0.743 119 E HN 0.545 nan 8.360 nan 0.000 0.453 120 D N 0.327 120.734 120.400 0.011 0.000 2.263 120 D HA -0.154 4.481 4.640 -0.008 0.000 0.208 120 D C 1.832 178.177 176.300 0.074 0.000 0.971 120 D CA 0.521 54.534 54.000 0.021 0.000 0.867 120 D CB 0.126 40.914 40.800 -0.021 0.000 0.929 120 D HN 0.248 nan 8.370 nan 0.000 0.492 121 L N 0.492 121.739 121.223 0.041 0.000 2.095 121 L HA -0.074 4.261 4.340 -0.008 0.000 0.204 121 L C 2.318 179.210 176.870 0.036 0.000 1.080 121 L CA 0.651 55.508 54.840 0.029 0.000 0.759 121 L CB -0.775 41.271 42.059 -0.022 0.000 0.914 121 L HN 0.101 nan 8.230 nan 0.000 0.439 122 L N -1.322 119.918 121.223 0.028 0.000 2.131 122 L HA -0.249 4.086 4.340 -0.008 0.000 0.210 122 L C 2.498 179.399 176.870 0.051 0.000 1.092 122 L CA 1.572 56.423 54.840 0.018 0.000 0.759 122 L CB -1.652 40.409 42.059 0.004 0.000 0.903 122 L HN 0.258 nan 8.230 nan 0.000 0.435 123 Y N 1.388 121.674 120.300 -0.023 0.000 2.224 123 Y HA -0.227 4.319 4.550 -0.007 0.000 0.289 123 Y C 2.339 178.232 175.900 -0.012 0.000 1.146 123 Y CA 1.660 59.750 58.100 -0.017 0.000 1.182 123 Y CB 0.011 38.461 38.460 -0.016 0.000 0.983 123 Y HN 0.080 nan 8.280 nan 0.000 0.524 124 K N 0.480 120.961 120.400 0.133 0.000 2.525 124 K HA -0.078 4.238 4.320 -0.008 0.000 0.192 124 K C -0.083 176.510 176.600 -0.012 0.000 1.029 124 K CA 0.938 57.260 56.287 0.057 0.000 1.029 124 K CB -0.184 32.367 32.500 0.084 0.000 0.814 124 K HN 0.310 nan 8.250 nan 0.000 0.503 125 D N 0.524 120.904 120.400 -0.032 0.000 2.760 125 D HA -0.131 4.505 4.640 -0.008 0.000 0.244 125 D C -1.064 175.236 176.300 0.000 0.000 1.123 125 D CA 0.413 54.395 54.000 -0.030 0.000 0.719 125 D CB -0.747 40.022 40.800 -0.052 0.000 1.045 125 D HN 0.062 nan 8.370 nan 0.000 0.426 126 V N 0.148 120.067 119.914 0.008 0.000 2.378 126 V HA 0.590 4.705 4.120 -0.008 0.000 0.288 126 V C 0.521 176.637 176.094 0.037 0.000 1.016 126 V CA -1.028 61.284 62.300 0.020 0.000 0.840 126 V CB 1.525 33.347 31.823 -0.001 0.000 0.994 126 V HN 0.350 nan 8.190 nan 0.000 0.431 127 H N 8.671 127.719 119.070 -0.036 0.000 3.173 127 H HA 0.092 4.645 4.556 -0.005 0.000 0.311 127 H C -1.308 173.991 175.328 -0.048 0.000 0.972 127 H CA 0.006 56.033 56.048 -0.036 0.000 1.384 127 H CB 1.243 30.987 29.762 -0.029 0.000 1.349 127 H HN 0.557 nan 8.280 nan 0.000 0.582 128 P HA -0.192 nan 4.420 nan 0.000 0.219 128 P C 1.424 178.570 177.300 -0.256 0.000 1.146 128 P CA 1.538 64.442 63.100 -0.325 0.000 0.808 128 P CB 0.192 31.693 31.700 -0.333 0.000 0.779 129 T N -0.678 113.713 114.554 -0.271 0.000 2.833 129 T HA -0.075 4.270 4.350 -0.008 0.000 0.269 129 T C 1.741 176.449 174.700 0.014 0.000 1.054 129 T CA 0.833 62.929 62.100 -0.005 0.000 1.135 129 T CB -0.402 68.625 68.868 0.265 0.000 0.869 129 T HN -0.133 nan 8.240 nan 0.000 0.466 130 I N 0.858 121.439 120.570 0.019 0.000 2.277 130 I HA 0.003 4.168 4.170 -0.008 0.000 0.243 130 I C 2.314 178.383 176.117 -0.080 0.000 1.094 130 I CA 1.054 62.351 61.300 -0.005 0.000 1.393 130 I CB -1.173 36.837 38.000 0.016 0.000 1.078 130 I HN 0.330 nan 8.210 nan 0.000 0.417 131 I N 0.709 121.183 120.570 -0.159 0.000 2.423 131 I HA -0.288 3.877 4.170 -0.008 0.000 0.254 131 I C 2.466 178.339 176.117 -0.407 0.000 1.151 131 I CA 0.980 62.075 61.300 -0.342 0.000 1.421 131 I CB -0.258 37.494 38.000 -0.412 0.000 1.079 131 I HN 0.133 nan 8.210 nan 0.000 0.431 132 I N 0.402 120.856 120.570 -0.193 0.000 2.163 132 I HA -0.207 3.958 4.170 -0.008 0.000 0.240 132 I C 2.668 178.807 176.117 0.037 0.000 1.081 132 I CA 1.492 62.756 61.300 -0.059 0.000 1.353 132 I CB -1.201 36.790 38.000 -0.015 0.000 1.054 132 I HN 0.170 nan 8.210 nan 0.000 0.407 133 S N 1.146 116.858 115.700 0.021 0.000 2.370 133 S HA -0.120 4.345 4.470 -0.008 0.000 0.226 133 S C 2.159 176.801 174.600 0.070 0.000 1.033 133 S CA 1.297 59.527 58.200 0.050 0.000 1.011 133 S CB -0.870 62.349 63.200 0.033 0.000 0.852 133 S HN 0.619 nan 8.310 nan 0.000 0.457 134 G N 0.515 109.337 108.800 0.037 0.000 2.514 134 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.217 134 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.217 134 G C 1.178 176.224 174.900 0.244 0.000 1.198 134 G CA 0.862 46.007 45.100 0.076 0.000 0.780 134 G HN 0.575 nan 8.290 nan 0.000 0.565 135 Y N 0.570 120.954 120.300 0.140 0.000 2.165 135 Y HA -0.169 4.378 4.550 -0.005 0.000 0.286 135 Y C 3.110 179.109 175.900 0.163 0.000 1.155 135 Y CA 1.123 59.395 58.100 0.287 0.000 1.164 135 Y CB -0.038 38.608 38.460 0.310 0.000 0.978 135 Y HN 0.097 nan 8.280 nan 0.000 0.513 136 K N 0.998 121.566 120.400 0.280 0.000 1.978 136 K HA -0.178 4.137 4.320 -0.008 0.000 0.214 136 K C 1.795 178.456 176.600 0.102 0.000 1.049 136 K CA 1.648 58.036 56.287 0.168 0.000 0.939 136 K CB -0.320 32.257 32.500 0.128 0.000 0.721 136 K HN 0.143 nan 8.250 nan 0.000 0.441 137 K N -0.185 120.276 120.400 0.103 0.000 2.113 137 K HA -0.142 4.173 4.320 -0.008 0.000 0.208 137 K C 2.107 178.777 176.600 0.118 0.000 1.047 137 K CA 1.398 57.759 56.287 0.123 0.000 0.928 137 K CB -0.228 32.352 32.500 0.133 0.000 0.716 137 K HN 0.198 nan 8.250 nan 0.000 0.446 138 A N 1.537 124.340 122.820 -0.027 0.000 1.930 138 A HA -0.203 4.112 4.320 -0.008 0.000 0.217 138 A C 2.108 179.420 177.584 -0.453 0.000 1.175 138 A CA 1.419 53.297 52.037 -0.266 0.000 0.627 138 A CB -0.370 18.292 19.000 -0.564 0.000 0.815 138 A HN 0.400 nan 8.150 nan 0.000 0.443 139 E N -0.202 119.767 120.200 -0.385 0.000 2.058 139 E HA -0.242 4.103 4.350 -0.008 0.000 0.194 139 E C 1.793 178.352 176.600 -0.070 0.000 0.997 139 E CA 1.306 57.599 56.400 -0.179 0.000 0.801 139 E CB -0.132 29.608 29.700 0.066 0.000 0.746 139 E HN 0.511 nan 8.360 nan 0.000 0.450 140 E N 0.362 120.550 120.200 -0.020 0.000 2.045 140 E HA -0.233 4.112 4.350 -0.008 0.000 0.212 140 E C 2.298 178.878 176.600 -0.033 0.000 1.039 140 E CA 1.616 58.012 56.400 -0.006 0.000 0.860 140 E CB -0.775 28.933 29.700 0.013 0.000 0.776 140 E HN 0.229 nan 8.360 nan 0.000 0.467 141 V N 1.778 121.666 119.914 -0.043 0.000 2.252 141 V HA -0.306 3.809 4.120 -0.008 0.000 0.249 141 V C 2.520 178.584 176.094 -0.050 0.000 1.056 141 V CA 2.221 64.476 62.300 -0.076 0.000 1.022 141 V CB -1.162 30.623 31.823 -0.064 0.000 0.641 141 V HN 0.345 nan 8.190 nan 0.000 0.445 142 A N -0.491 122.292 122.820 -0.062 0.000 1.958 142 A HA -0.247 4.068 4.320 -0.008 0.000 0.221 142 A C 2.175 179.749 177.584 -0.017 0.000 1.178 142 A CA 2.397 54.410 52.037 -0.041 0.000 0.642 142 A CB -0.570 18.383 19.000 -0.079 0.000 0.816 142 A HN 0.438 nan 8.150 nan 0.000 0.453 143 L N 0.163 121.374 121.223 -0.020 0.000 1.993 143 L HA -0.188 4.148 4.340 -0.008 0.000 0.206 143 L C 2.923 179.792 176.870 -0.002 0.000 1.074 143 L CA 2.601 57.439 54.840 -0.004 0.000 0.746 143 L CB -0.927 41.134 42.059 0.003 0.000 0.896 143 L HN 0.700 nan 8.230 nan 0.000 0.435 144 Q N -2.150 117.642 119.800 -0.013 0.000 2.297 144 Q HA -0.204 4.132 4.340 -0.008 0.000 0.208 144 Q C 1.492 177.485 176.000 -0.011 0.000 0.981 144 Q CA 2.009 57.803 55.803 -0.014 0.000 0.876 144 Q CB -0.985 27.733 28.738 -0.032 0.000 0.921 144 Q HN 0.436 nan 8.270 nan 0.000 0.446 145 T N 0.998 115.543 114.554 -0.014 0.000 3.007 145 T HA 0.015 4.360 4.350 -0.008 0.000 0.270 145 T C 1.566 176.277 174.700 0.018 0.000 1.107 145 T CA 0.926 63.022 62.100 -0.008 0.000 1.118 145 T CB -0.059 68.805 68.868 -0.007 0.000 0.889 145 T HN 0.332 nan 8.240 nan 0.000 0.506 146 I N 0.087 120.676 120.570 0.033 0.000 2.731 146 I HA -0.032 4.133 4.170 -0.008 0.000 0.260 146 I C 2.625 178.785 176.117 0.071 0.000 1.138 146 I CA 0.576 61.917 61.300 0.068 0.000 1.461 146 I CB -0.203 37.835 38.000 0.063 0.000 1.128 146 I HN 0.179 nan 8.210 nan 0.000 0.438 147 Q N 1.472 121.299 119.800 0.044 0.000 1.942 147 Q HA -0.220 4.115 4.340 -0.008 0.000 0.203 147 Q C 1.118 177.140 176.000 0.038 0.000 0.987 147 Q CA 1.643 57.471 55.803 0.041 0.000 0.844 147 Q CB -0.346 28.406 28.738 0.024 0.000 0.911 147 Q HN 0.557 nan 8.270 nan 0.000 0.423 148 E N 0.675 120.885 120.200 0.016 0.000 2.888 148 E HA -0.010 4.336 4.350 -0.008 0.000 0.271 148 E C 0.835 177.433 176.600 -0.004 0.000 1.527 148 E CA 0.154 56.554 56.400 0.001 0.000 1.700 148 E CB -0.141 29.549 29.700 -0.017 0.000 1.410 148 E HN 0.343 nan 8.360 nan 0.000 0.445 149 L N -1.091 120.149 121.223 0.028 0.000 3.705 149 L HA 0.263 4.598 4.340 -0.008 0.000 0.382 149 L C 0.311 177.273 176.870 0.153 0.000 0.971 149 L CA 0.283 55.134 54.840 0.019 0.000 1.566 149 L CB 0.023 42.084 42.059 0.004 0.000 2.300 149 L HN 0.229 nan 8.230 nan 0.000 0.609 150 A N 1.103 124.037 122.820 0.189 0.000 2.466 150 A HA 0.368 4.683 4.320 -0.008 0.000 0.238 150 A C -0.247 177.475 177.584 0.230 0.000 1.074 150 A CA 0.351 52.546 52.037 0.262 0.000 0.774 150 A CB 0.276 19.374 19.000 0.164 0.000 1.015 150 A HN 0.464 nan 8.150 nan 0.000 0.498 151 Q N 0.040 119.995 119.800 0.258 0.000 2.274 151 Q HA 0.352 4.687 4.340 -0.008 0.000 0.260 151 Q C -0.714 175.374 176.000 0.146 0.000 0.974 151 Q CA -0.486 55.424 55.803 0.179 0.000 0.876 151 Q CB 1.664 30.477 28.738 0.125 0.000 1.297 151 Q HN 0.749 nan 8.270 nan 0.000 0.446 152 T N 1.638 116.252 114.554 0.100 0.000 2.751 152 T HA 0.129 4.474 4.350 -0.008 0.000 0.290 152 T C -0.352 174.394 174.700 0.078 0.000 0.919 152 T CA -0.099 62.046 62.100 0.075 0.000 1.136 152 T CB 0.176 69.077 68.868 0.054 0.000 0.875 152 T HN 0.253 nan 8.240 nan 0.000 0.532 153 V N 3.798 123.744 119.914 0.053 0.000 2.459 153 V HA 0.687 4.802 4.120 -0.008 0.000 0.295 153 V C -0.210 175.864 176.094 -0.033 0.000 1.029 153 V CA -0.397 61.919 62.300 0.026 0.000 0.874 153 V CB 1.985 33.812 31.823 0.006 0.000 0.985 153 V HN 0.837 nan 8.190 nan 0.000 0.438 154 S N 5.037 120.714 115.700 -0.038 0.000 2.482 154 S HA 0.420 4.885 4.470 -0.008 0.000 0.303 154 S C 0.844 175.374 174.600 -0.116 0.000 1.091 154 S CA -0.641 57.511 58.200 -0.079 0.000 1.057 154 S CB 1.499 64.689 63.200 -0.016 0.000 1.031 154 S HN 0.875 nan 8.310 nan 0.000 0.485 155 I N 4.381 124.815 120.570 -0.228 0.000 2.761 155 I HA -0.225 3.940 4.170 -0.008 0.000 0.266 155 I C 0.999 177.060 176.117 -0.094 0.000 1.239 155 I CA 1.392 62.550 61.300 -0.236 0.000 1.451 155 I CB -0.148 37.557 38.000 -0.490 0.000 1.096 155 I HN 0.637 nan 8.210 nan 0.000 0.465 156 N N 0.892 119.569 118.700 -0.038 0.000 2.106 156 N HA -0.164 4.571 4.740 -0.008 0.000 0.188 156 N C 0.738 176.243 175.510 -0.008 0.000 1.029 156 N CA 0.932 53.986 53.050 0.006 0.000 0.848 156 N CB -0.315 38.189 38.487 0.028 0.000 1.007 156 N HN 0.268 nan 8.380 nan 0.000 0.423 157 D N 0.345 120.736 120.400 -0.016 0.000 2.385 157 D HA -0.050 4.586 4.640 -0.008 0.000 0.260 157 D C 0.664 176.944 176.300 -0.034 0.000 1.326 157 D CA 0.358 54.349 54.000 -0.014 0.000 1.023 157 D CB 0.322 41.121 40.800 -0.003 0.000 1.083 157 D HN 0.124 nan 8.370 nan 0.000 0.517 158 T N 1.922 116.460 114.554 -0.028 0.000 3.023 158 T HA -0.148 4.197 4.350 -0.008 0.000 0.266 158 T C 1.313 175.986 174.700 -0.044 0.000 1.093 158 T CA 0.869 62.947 62.100 -0.036 0.000 1.129 158 T CB 0.082 68.936 68.868 -0.023 0.000 0.899 158 T HN 0.264 nan 8.240 nan 0.000 0.491 159 D N -0.208 120.169 120.400 -0.038 0.000 2.348 159 D HA 0.021 4.656 4.640 -0.008 0.000 0.216 159 D C 1.672 177.930 176.300 -0.070 0.000 0.970 159 D CA 0.308 54.281 54.000 -0.045 0.000 0.889 159 D CB -0.121 40.662 40.800 -0.030 0.000 0.912 159 D HN 0.343 nan 8.370 nan 0.000 0.524 160 L N -0.505 120.671 121.223 -0.078 0.000 2.145 160 L HA 0.127 4.463 4.340 -0.008 0.000 0.201 160 L C 1.625 178.405 176.870 -0.149 0.000 1.075 160 L CA 1.007 55.773 54.840 -0.123 0.000 0.773 160 L CB -0.405 41.593 42.059 -0.101 0.000 0.936 160 L HN -0.003 nan 8.230 nan 0.000 0.451 161 L N -0.143 121.009 121.223 -0.118 0.000 2.191 161 L HA -0.138 4.197 4.340 -0.008 0.000 0.212 161 L C 2.596 179.401 176.870 -0.108 0.000 1.103 161 L CA 1.273 56.043 54.840 -0.117 0.000 0.769 161 L CB -1.003 40.998 42.059 -0.098 0.000 0.908 161 L HN 0.250 nan 8.230 nan 0.000 0.438 162 R N 0.193 120.635 120.500 -0.097 0.000 2.127 162 R HA -0.167 4.168 4.340 -0.008 0.000 0.238 162 R C 2.021 178.259 176.300 -0.104 0.000 1.134 162 R CA 1.591 57.639 56.100 -0.085 0.000 0.975 162 R CB -0.092 30.163 30.300 -0.075 0.000 0.865 162 R HN 0.369 nan 8.270 nan 0.000 0.447 163 K N -0.558 119.758 120.400 -0.140 0.000 2.056 163 K HA 0.102 4.418 4.320 -0.008 0.000 0.205 163 K C 2.054 178.551 176.600 -0.172 0.000 1.035 163 K CA 1.297 57.483 56.287 -0.169 0.000 0.955 163 K CB -0.249 32.110 32.500 -0.234 0.000 0.769 163 K HN 0.052 nan 8.250 nan 0.000 0.447 164 I N 2.022 122.473 120.570 -0.199 0.000 2.285 164 I HA -0.372 3.793 4.170 -0.008 0.000 0.253 164 I C 2.493 178.532 176.117 -0.130 0.000 1.104 164 I CA 1.351 62.542 61.300 -0.181 0.000 1.372 164 I CB -0.573 37.322 38.000 -0.174 0.000 1.057 164 I HN 0.239 nan 8.210 nan 0.000 0.431 165 A N 0.800 123.554 122.820 -0.110 0.000 1.873 165 A HA -0.168 4.148 4.320 -0.008 0.000 0.215 165 A C 2.352 179.891 177.584 -0.076 0.000 1.186 165 A CA 1.512 53.499 52.037 -0.082 0.000 0.616 165 A CB -0.497 18.463 19.000 -0.067 0.000 0.823 165 A HN 0.347 nan 8.150 nan 0.000 0.442 166 M N -0.678 118.873 119.600 -0.082 0.000 2.159 166 M HA -0.111 4.364 4.480 -0.008 0.000 0.263 166 M C 1.961 178.213 176.300 -0.079 0.000 1.063 166 M CA 1.787 57.043 55.300 -0.073 0.000 1.110 166 M CB -0.896 31.657 32.600 -0.078 0.000 1.374 166 M HN 0.331 nan 8.290 nan 0.000 0.411 167 T N -0.182 114.310 114.554 -0.103 0.000 2.969 167 T HA -0.119 4.227 4.350 -0.008 0.000 0.271 167 T C 1.900 176.548 174.700 -0.087 0.000 1.127 167 T CA 1.618 63.655 62.100 -0.105 0.000 1.102 167 T CB -0.168 68.616 68.868 -0.140 0.000 0.855 167 T HN 0.428 nan 8.240 nan 0.000 0.536 168 S N 0.499 116.152 115.700 -0.078 0.000 2.620 168 S HA 0.082 4.547 4.470 -0.008 0.000 0.234 168 S C 1.793 176.362 174.600 -0.053 0.000 1.064 168 S CA 0.056 58.216 58.200 -0.066 0.000 0.920 168 S CB -0.098 63.064 63.200 -0.063 0.000 0.826 168 S HN 0.372 nan 8.310 nan 0.000 0.557 169 L N 1.028 122.223 121.223 -0.047 0.000 2.179 169 L HA 0.419 4.755 4.340 -0.008 0.000 0.208 169 L C 2.079 178.930 176.870 -0.032 0.000 1.096 169 L CA 1.465 56.283 54.840 -0.036 0.000 0.779 169 L CB -1.465 40.576 42.059 -0.031 0.000 0.922 169 L HN 0.093 nan 8.230 nan 0.000 0.443 170 S N -0.153 115.526 115.700 -0.034 0.000 2.440 170 S HA -0.203 4.263 4.470 -0.008 0.000 0.238 170 S C 2.163 176.756 174.600 -0.012 0.000 1.010 170 S CA 1.323 59.510 58.200 -0.022 0.000 0.972 170 S CB -0.528 62.656 63.200 -0.028 0.000 0.774 170 S HN 0.682 nan 8.310 nan 0.000 0.501 171 S N 0.580 116.264 115.700 -0.026 0.000 2.402 171 S HA -0.018 4.448 4.470 -0.008 0.000 0.229 171 S C 0.893 175.479 174.600 -0.024 0.000 1.021 171 S CA 0.804 58.986 58.200 -0.030 0.000 0.974 171 S CB -0.045 63.122 63.200 -0.055 0.000 0.800 171 S HN 0.265 nan 8.310 nan 0.000 0.484 172 K N 0.811 121.198 120.400 -0.023 0.000 2.118 172 K HA 0.414 4.729 4.320 -0.008 0.000 0.240 172 K C 1.599 178.191 176.600 -0.014 0.000 1.035 172 K CA 0.434 56.709 56.287 -0.019 0.000 0.899 172 K CB -0.188 32.300 32.500 -0.020 0.000 1.085 172 K HN 0.155 nan 8.250 nan 0.000 0.498 173 A N 0.964 123.776 122.820 -0.014 0.000 1.859 173 A HA -0.145 4.170 4.320 -0.008 0.000 0.218 173 A C 0.950 178.526 177.584 -0.013 0.000 1.209 173 A CA 1.622 53.652 52.037 -0.013 0.000 0.639 173 A CB -0.838 18.154 19.000 -0.014 0.000 0.835 173 A HN 0.372 nan 8.150 nan 0.000 0.450 174 V N 0.646 120.548 119.914 -0.019 0.000 2.456 174 V HA 0.185 4.300 4.120 -0.008 0.000 0.247 174 V C 1.210 177.291 176.094 -0.021 0.000 1.056 174 V CA 0.715 63.001 62.300 -0.024 0.000 1.203 174 V CB -0.355 31.448 31.823 -0.033 0.000 1.185 174 V HN 0.609 nan 8.190 nan 0.000 0.477 175 A N 3.939 126.751 122.820 -0.014 0.000 2.470 175 A HA 0.540 4.855 4.320 -0.008 0.000 0.251 175 A C 1.237 178.814 177.584 -0.013 0.000 1.245 175 A CA 0.343 52.374 52.037 -0.008 0.000 0.932 175 A CB 0.131 19.137 19.000 0.010 0.000 1.037 175 A HN 0.744 nan 8.150 nan 0.000 0.522 176 G N -1.137 107.650 108.800 -0.022 0.000 2.483 176 G HA2 0.500 4.455 3.960 -0.008 0.000 0.248 176 G HA3 0.500 4.455 3.960 -0.008 0.000 0.248 176 G C 0.781 175.663 174.900 -0.030 0.000 1.248 176 G CA 0.061 45.146 45.100 -0.026 0.000 0.838 176 G HN 1.508 nan 8.290 nan 0.000 0.566 177 A N 1.551 124.361 122.820 -0.018 0.000 1.928 177 A HA -0.194 4.121 4.320 -0.008 0.000 0.252 177 A C 2.125 179.720 177.584 0.018 0.000 1.250 177 A CA 1.332 53.372 52.037 0.005 0.000 0.764 177 A CB -0.617 18.392 19.000 0.014 0.000 1.129 177 A HN 1.010 nan 8.150 nan 0.000 0.318 178 R N 0.189 120.695 120.500 0.009 0.000 2.153 178 R HA -0.079 4.256 4.340 -0.008 0.000 0.218 178 R C 1.171 177.494 176.300 0.039 0.000 1.072 178 R CA 1.114 57.222 56.100 0.012 0.000 0.990 178 R CB -0.277 30.017 30.300 -0.010 0.000 0.889 178 R HN 0.629 nan 8.270 nan 0.000 0.452 179 E N 0.928 121.150 120.200 0.037 0.000 2.130 179 E HA -0.221 4.124 4.350 -0.008 0.000 0.196 179 E C 1.622 178.265 176.600 0.072 0.000 0.998 179 E CA 1.246 57.663 56.400 0.029 0.000 0.806 179 E CB -0.413 29.295 29.700 0.014 0.000 0.738 179 E HN 0.382 nan 8.360 nan 0.000 0.459 180 Y N 1.222 121.501 120.300 -0.034 0.000 2.097 180 Y HA -0.237 4.308 4.550 -0.008 0.000 0.282 180 Y C 2.209 178.088 175.900 -0.034 0.000 1.152 180 Y CA 1.493 59.574 58.100 -0.031 0.000 1.136 180 Y CB -0.325 38.118 38.460 -0.028 0.000 0.975 180 Y HN -0.022 nan 8.280 nan 0.000 0.498 181 I N 0.070 120.803 120.570 0.271 0.000 2.252 181 I HA -0.217 3.949 4.170 -0.008 0.000 0.245 181 I C 2.671 178.826 176.117 0.063 0.000 1.102 181 I CA 1.344 62.733 61.300 0.147 0.000 1.385 181 I CB -2.086 35.947 38.000 0.055 0.000 1.064 181 I HN 0.308 nan 8.210 nan 0.000 0.414 182 A N 0.893 123.734 122.820 0.036 0.000 1.873 182 A HA -0.294 4.022 4.320 -0.008 0.000 0.218 182 A C 2.239 179.815 177.584 -0.014 0.000 1.193 182 A CA 2.268 54.302 52.037 -0.004 0.000 0.629 182 A CB -0.929 18.059 19.000 -0.019 0.000 0.826 182 A HN 0.457 nan 8.150 nan 0.000 0.447 183 D N -0.151 120.240 120.400 -0.014 0.000 2.116 183 D HA -0.172 4.464 4.640 -0.008 0.000 0.193 183 D C 1.948 178.230 176.300 -0.031 0.000 0.998 183 D CA 1.641 55.620 54.000 -0.036 0.000 0.836 183 D CB -0.160 40.603 40.800 -0.061 0.000 0.951 183 D HN 0.276 nan 8.370 nan 0.000 0.449 184 I N 1.160 121.718 120.570 -0.020 0.000 2.091 184 I HA -0.261 3.904 4.170 -0.008 0.000 0.239 184 I C 2.832 178.940 176.117 -0.014 0.000 1.061 184 I CA 0.663 61.953 61.300 -0.017 0.000 1.317 184 I CB -1.477 36.533 38.000 0.017 0.000 1.031 184 I HN -0.007 nan 8.210 nan 0.000 0.401 185 V N 0.786 120.694 119.914 -0.010 0.000 2.317 185 V HA -0.297 3.819 4.120 -0.008 0.000 0.251 185 V C 2.695 178.775 176.094 -0.022 0.000 1.065 185 V CA 1.714 64.004 62.300 -0.017 0.000 1.049 185 V CB -0.795 31.015 31.823 -0.021 0.000 0.651 185 V HN 0.223 nan 8.190 nan 0.000 0.450 186 V N -0.349 119.549 119.914 -0.027 0.000 2.261 186 V HA -0.283 3.832 4.120 -0.008 0.000 0.246 186 V C 2.415 178.502 176.094 -0.012 0.000 1.047 186 V CA 2.279 64.561 62.300 -0.030 0.000 1.015 186 V CB -0.753 31.047 31.823 -0.038 0.000 0.642 186 V HN 0.536 nan 8.190 nan 0.000 0.446 187 K N 0.498 120.898 120.400 0.000 0.000 2.063 187 K HA -0.162 4.154 4.320 -0.008 0.000 0.208 187 K C 2.322 178.949 176.600 0.045 0.000 1.048 187 K CA 1.531 57.837 56.287 0.031 0.000 0.928 187 K CB -0.527 32.001 32.500 0.046 0.000 0.713 187 K HN 0.466 nan 8.250 nan 0.000 0.442 188 A N 1.124 123.956 122.820 0.019 0.000 1.940 188 A HA -0.151 4.165 4.320 -0.008 0.000 0.219 188 A C 2.378 179.975 177.584 0.021 0.000 1.176 188 A CA 1.733 53.779 52.037 0.015 0.000 0.631 188 A CB -0.589 18.405 19.000 -0.011 0.000 0.814 188 A HN 0.095 nan 8.150 nan 0.000 0.446 189 V N 0.047 119.966 119.914 0.009 0.000 2.331 189 V HA -0.168 3.947 4.120 -0.008 0.000 0.242 189 V C 2.833 178.945 176.094 0.030 0.000 1.034 189 V CA 2.127 64.431 62.300 0.006 0.000 1.027 189 V CB -1.646 30.165 31.823 -0.020 0.000 0.667 189 V HN 0.755 nan 8.190 nan 0.000 0.457 190 T N -1.012 113.558 114.554 0.026 0.000 2.869 190 T HA -0.353 3.992 4.350 -0.008 0.000 0.270 190 T C 1.752 176.507 174.700 0.091 0.000 1.082 190 T CA 1.983 64.115 62.100 0.054 0.000 1.123 190 T CB -0.381 68.509 68.868 0.035 0.000 0.856 190 T HN 0.413 nan 8.240 nan 0.000 0.499 191 Q N 0.909 120.758 119.800 0.080 0.000 2.119 191 Q HA 0.022 4.357 4.340 -0.008 0.000 0.201 191 Q C 2.149 178.201 176.000 0.086 0.000 0.972 191 Q CA 1.385 57.244 55.803 0.093 0.000 0.847 191 Q CB -0.343 28.467 28.738 0.121 0.000 0.903 191 Q HN 0.533 nan 8.270 nan 0.000 0.433 192 V N 0.408 120.365 119.914 0.072 0.000 3.052 192 V HA 0.245 4.360 4.120 -0.008 0.000 0.254 192 V C 1.067 177.208 176.094 0.078 0.000 1.100 192 V CA 0.367 62.702 62.300 0.058 0.000 1.112 192 V CB -1.028 30.809 31.823 0.024 0.000 0.738 192 V HN 0.405 nan 8.190 nan 0.000 0.469 193 A N 0.867 123.766 122.820 0.132 0.000 2.583 193 A HA 0.180 4.495 4.320 -0.008 0.000 0.231 193 A C 0.345 178.058 177.584 0.215 0.000 1.065 193 A CA 0.759 52.950 52.037 0.256 0.000 0.760 193 A CB 0.015 19.273 19.000 0.429 0.000 1.001 193 A HN 0.616 nan 8.150 nan 0.000 0.509 194 E N -0.753 119.560 120.200 0.188 0.000 2.458 194 E HA 0.533 4.878 4.350 -0.008 0.000 0.278 194 E C -1.794 174.590 176.600 -0.361 0.000 1.004 194 E CA -0.844 55.523 56.400 -0.055 0.000 0.823 194 E CB 1.298 31.011 29.700 0.021 0.000 1.396 194 E HN 0.327 nan 8.360 nan 0.000 0.463 195 L N 1.581 122.536 121.223 -0.448 0.000 2.732 195 L HA 0.301 4.637 4.340 -0.008 0.000 0.246 195 L C -0.192 176.512 176.870 -0.277 0.000 1.407 195 L CA -0.031 54.447 54.840 -0.603 0.000 0.861 195 L CB 0.269 41.877 42.059 -0.751 0.000 1.161 195 L HN 0.221 nan 8.230 nan 0.000 0.510 196 R N 1.603 122.019 120.500 -0.140 0.000 3.097 196 R HA 0.352 4.687 4.340 -0.008 0.000 0.212 196 R C 0.786 177.038 176.300 -0.080 0.000 1.651 196 R CA 0.388 56.442 56.100 -0.077 0.000 1.134 196 R CB -0.439 29.842 30.300 -0.033 0.000 1.241 196 R HN 0.622 nan 8.270 nan 0.000 0.640 197 G N 3.282 112.026 108.800 -0.092 0.000 2.546 197 G HA2 -0.281 3.675 3.960 -0.008 0.000 0.285 197 G HA3 -0.281 3.675 3.960 -0.008 0.000 0.285 197 G C 0.092 174.952 174.900 -0.066 0.000 1.105 197 G CA -0.012 45.047 45.100 -0.068 0.000 1.189 197 G HN 0.967 nan 8.290 nan 0.000 0.534 198 D N -1.646 118.693 120.400 -0.101 0.000 2.978 198 D HA -0.268 4.367 4.640 -0.008 0.000 0.226 198 D C 0.396 176.682 176.300 -0.023 0.000 1.189 198 D CA 2.106 56.058 54.000 -0.079 0.000 0.810 198 D CB -0.769 40.021 40.800 -0.016 0.000 1.096 198 D HN 0.967 nan 8.370 nan 0.000 0.414 199 K N 0.452 120.826 120.400 -0.044 0.000 2.579 199 K HA 0.304 4.619 4.320 -0.008 0.000 0.225 199 K C -0.614 176.047 176.600 0.102 0.000 0.992 199 K CA -0.959 55.373 56.287 0.075 0.000 1.018 199 K CB 0.380 32.912 32.500 0.055 0.000 1.249 199 K HN 0.092 nan 8.250 nan 0.000 0.489 200 W N 2.233 123.578 121.300 0.075 0.000 2.345 200 W HA -0.106 4.549 4.660 -0.008 0.000 0.346 200 W C 0.150 176.779 176.519 0.184 0.000 1.243 200 W CA 0.624 58.029 57.345 0.100 0.000 1.327 200 W CB 0.063 29.562 29.460 0.066 0.000 1.187 200 W HN 0.409 nan 8.180 nan 0.000 0.588 201 Y N 1.859 122.304 120.300 0.241 0.000 2.325 201 Y HA 0.421 4.966 4.550 -0.008 0.000 0.336 201 Y C -1.279 174.705 175.900 0.140 0.000 1.130 201 Y CA -1.473 56.715 58.100 0.147 0.000 1.264 201 Y CB 0.327 38.832 38.460 0.075 0.000 1.128 201 Y HN 0.119 nan 8.280 nan 0.000 0.469 202 V N 5.248 125.059 119.914 -0.171 0.000 2.385 202 V HA 0.210 4.325 4.120 -0.008 0.000 0.269 202 V C -0.435 175.402 176.094 -0.428 0.000 1.043 202 V CA -0.370 61.811 62.300 -0.198 0.000 0.906 202 V CB 1.308 33.095 31.823 -0.059 0.000 0.995 202 V HN 0.709 nan 8.190 nan 0.000 0.467 203 D N 4.056 124.216 120.400 -0.400 0.000 2.412 203 D HA 0.369 5.004 4.640 -0.008 0.000 0.224 203 D C 0.792 177.003 176.300 -0.147 0.000 1.093 203 D CA -0.502 53.292 54.000 -0.343 0.000 0.850 203 D CB 1.446 42.077 40.800 -0.282 0.000 1.046 203 D HN 0.259 nan 8.370 nan 0.000 0.507 204 L N 2.899 124.056 121.223 -0.110 0.000 2.129 204 L HA -0.137 4.198 4.340 -0.008 0.000 0.212 204 L C 1.722 178.571 176.870 -0.035 0.000 1.087 204 L CA 1.335 56.141 54.840 -0.057 0.000 0.757 204 L CB -0.506 41.528 42.059 -0.043 0.000 0.896 204 L HN 0.536 nan 8.230 nan 0.000 0.434 205 D N -0.215 120.167 120.400 -0.031 0.000 2.271 205 D HA -0.198 4.437 4.640 -0.008 0.000 0.207 205 D C 1.290 177.587 176.300 -0.005 0.000 0.983 205 D CA 1.004 54.997 54.000 -0.011 0.000 0.878 205 D CB -0.399 40.400 40.800 -0.001 0.000 0.920 205 D HN 0.583 nan 8.370 nan 0.000 0.479 206 N N 0.013 118.707 118.700 -0.010 0.000 2.501 206 N HA 0.062 4.797 4.740 -0.008 0.000 0.195 206 N C 0.011 175.526 175.510 0.009 0.000 1.213 206 N CA 0.071 53.123 53.050 0.004 0.000 0.864 206 N CB 0.570 39.059 38.487 0.004 0.000 0.999 206 N HN 0.158 nan 8.380 nan 0.000 0.454 207 I N 0.678 121.249 120.570 0.001 0.000 2.478 207 I HA 0.137 4.303 4.170 -0.008 0.000 0.287 207 I C -0.560 175.557 176.117 0.001 0.000 1.042 207 I CA -0.626 60.675 61.300 0.002 0.000 1.067 207 I CB 2.198 40.195 38.000 -0.005 0.000 1.233 207 I HN 0.010 nan 8.210 nan 0.000 0.431 208 Q N 5.782 125.585 119.800 0.005 0.000 2.235 208 Q HA 0.643 4.978 4.340 -0.008 0.000 0.256 208 Q C -1.593 174.409 176.000 0.003 0.000 0.951 208 Q CA -0.708 55.098 55.803 0.005 0.000 0.890 208 Q CB 2.177 30.921 28.738 0.010 0.000 1.279 208 Q HN 0.546 nan 8.270 nan 0.000 0.444 209 I N 3.748 124.318 120.570 0.001 0.000 2.439 209 I HA 0.249 4.414 4.170 -0.008 0.000 0.283 209 I C -0.719 175.398 176.117 -0.000 0.000 1.023 209 I CA -0.562 60.737 61.300 -0.000 0.000 1.100 209 I CB 1.726 39.724 38.000 -0.004 0.000 1.238 209 I HN 0.369 nan 8.210 nan 0.000 0.445 210 V N 3.500 123.417 119.914 0.005 0.000 2.628 210 V HA 0.868 4.984 4.120 -0.008 0.000 0.306 210 V C -0.653 175.442 176.094 0.003 0.000 1.045 210 V CA -0.737 61.563 62.300 0.001 0.000 0.905 210 V CB 1.796 33.619 31.823 -0.000 0.000 0.997 210 V HN 0.762 nan 8.190 nan 0.000 0.436 211 K N 2.341 122.738 120.400 -0.004 0.000 2.468 211 K HA 0.794 5.109 4.320 -0.008 0.000 0.252 211 K C -1.319 175.277 176.600 -0.007 0.000 0.932 211 K CA -1.017 55.267 56.287 -0.004 0.000 0.794 211 K CB 2.699 35.194 32.500 -0.008 0.000 1.241 211 K HN 0.493 nan 8.250 nan 0.000 0.428 212 K N 1.772 122.169 120.400 -0.005 0.000 2.553 212 K HA 0.413 4.728 4.320 -0.008 0.000 0.250 212 K C -0.563 176.033 176.600 -0.007 0.000 0.953 212 K CA -0.541 55.742 56.287 -0.007 0.000 0.800 212 K CB 2.151 34.647 32.500 -0.006 0.000 1.243 212 K HN 0.950 nan 8.250 nan 0.000 0.435 213 A N 1.024 123.838 122.820 -0.010 0.000 2.582 213 A HA 0.402 4.718 4.320 -0.008 0.000 0.248 213 A C 0.562 178.140 177.584 -0.009 0.000 1.127 213 A CA 1.334 53.364 52.037 -0.012 0.000 0.822 213 A CB -0.304 18.689 19.000 -0.011 0.000 1.069 213 A HN 1.002 nan 8.150 nan 0.000 0.522 214 G N -1.847 106.946 108.800 -0.012 0.000 2.931 214 G HA2 0.581 4.536 3.960 -0.008 0.000 0.675 214 G HA3 0.581 4.536 3.960 -0.008 0.000 0.675 214 G C 0.767 175.657 174.900 -0.017 0.000 1.339 214 G CA 0.234 45.328 45.100 -0.010 0.000 0.866 214 G HN 2.900 nan 8.290 nan 0.000 0.616 215 G N 1.055 109.845 108.800 -0.016 0.000 2.566 215 G HA2 0.242 4.197 3.960 -0.008 0.000 0.308 215 G HA3 0.242 4.197 3.960 -0.008 0.000 0.308 215 G C 1.092 175.971 174.900 -0.035 0.000 1.317 215 G CA 1.276 46.363 45.100 -0.023 0.000 0.930 215 G HN 2.489 nan 8.290 nan 0.000 0.547 216 S N -1.347 114.324 115.700 -0.048 0.000 2.694 216 S HA 0.619 5.084 4.470 -0.008 0.000 0.278 216 S C 1.672 176.210 174.600 -0.102 0.000 1.152 216 S CA -0.098 58.061 58.200 -0.069 0.000 1.010 216 S CB 1.228 64.385 63.200 -0.073 0.000 1.104 216 S HN 0.700 nan 8.310 nan 0.000 0.547 217 I N 0.933 121.422 120.570 -0.135 0.000 2.676 217 I HA -0.084 4.082 4.170 -0.008 0.000 0.259 217 I C 1.333 177.243 176.117 -0.345 0.000 1.194 217 I CA 0.639 61.828 61.300 -0.186 0.000 1.473 217 I CB -0.889 37.011 38.000 -0.166 0.000 1.096 217 I HN 0.558 nan 8.210 nan 0.000 0.443 218 N N 0.899 119.368 118.700 -0.384 0.000 2.453 218 N HA -0.133 4.602 4.740 -0.008 0.000 0.183 218 N C 0.824 176.121 175.510 -0.355 0.000 1.041 218 N CA 0.832 53.498 53.050 -0.639 0.000 0.900 218 N CB -0.144 38.165 38.487 -0.298 0.000 0.961 218 N HN 0.267 nan 8.380 nan 0.000 0.443 219 D N -0.124 120.172 120.400 -0.173 0.000 2.325 219 D HA -0.005 4.630 4.640 -0.008 0.000 0.234 219 D C 0.230 176.517 176.300 -0.021 0.000 1.122 219 D CA 0.365 54.337 54.000 -0.047 0.000 0.850 219 D CB -0.174 40.606 40.800 -0.032 0.000 0.921 219 D HN 0.307 nan 8.370 nan 0.000 0.513 220 T N -1.999 112.518 114.554 -0.061 0.000 2.907 220 T HA 0.551 4.896 4.350 -0.008 0.000 0.284 220 T C -0.181 174.591 174.700 0.121 0.000 1.004 220 T CA -0.742 61.360 62.100 0.003 0.000 1.063 220 T CB 2.988 71.829 68.868 -0.044 0.000 0.992 220 T HN -0.051 nan 8.240 nan 0.000 0.483 221 Q N 1.000 120.848 119.800 0.080 0.000 2.534 221 Q HA 0.592 4.927 4.340 -0.008 0.000 0.290 221 Q C -1.747 174.242 176.000 -0.017 0.000 0.991 221 Q CA -1.175 54.663 55.803 0.060 0.000 0.783 221 Q CB 2.034 30.785 28.738 0.021 0.000 1.470 221 Q HN 0.904 nan 8.270 nan 0.000 0.406 222 L N -0.256 120.910 121.223 -0.095 0.000 2.309 222 L HA 0.842 5.177 4.340 -0.008 0.000 0.282 222 L C -1.105 175.575 176.870 -0.317 0.000 1.036 222 L CA -0.927 53.801 54.840 -0.185 0.000 0.806 222 L CB 1.557 43.476 42.059 -0.235 0.000 1.220 222 L HN 0.275 nan 8.230 nan 0.000 0.429 223 V N 3.395 123.157 119.914 -0.254 0.000 2.435 223 V HA 0.226 4.342 4.120 -0.008 0.000 0.290 223 V C -0.380 175.561 176.094 -0.256 0.000 1.030 223 V CA -0.312 61.846 62.300 -0.237 0.000 0.881 223 V CB 1.264 33.057 31.823 -0.050 0.000 0.983 223 V HN 0.630 nan 8.190 nan 0.000 0.445 224 Y N 3.573 123.873 120.300 0.000 0.000 3.103 224 Y HA 0.539 5.084 4.550 -0.008 0.000 0.389 224 Y C 1.121 177.038 175.900 0.027 0.000 1.082 224 Y CA 0.514 58.620 58.100 0.011 0.000 1.987 224 Y CB -0.104 38.356 38.460 -0.001 0.000 2.096 224 Y HN 0.850 nan 8.280 nan 0.000 0.423 225 G N -0.851 108.022 108.800 0.121 0.000 2.322 225 G HA2 0.270 4.225 3.960 -0.008 0.000 0.295 225 G HA3 0.270 4.225 3.960 -0.008 0.000 0.295 225 G C -1.441 173.516 174.900 0.095 0.000 1.369 225 G CA -1.164 44.004 45.100 0.112 0.000 0.821 225 G HN -0.081 nan 8.290 nan 0.000 0.536 226 I N 0.152 120.775 120.570 0.087 0.000 2.754 226 I HA 0.373 4.538 4.170 -0.008 0.000 0.285 226 I C 0.361 176.538 176.117 0.099 0.000 1.166 226 I CA -0.364 60.979 61.300 0.071 0.000 1.417 226 I CB 0.976 39.004 38.000 0.046 0.000 1.382 226 I HN 0.178 nan 8.210 nan 0.000 0.588 227 V N 6.258 126.213 119.914 0.069 0.000 2.482 227 V HA 0.270 4.386 4.120 -0.008 0.000 0.295 227 V C -0.113 175.940 176.094 -0.069 0.000 1.026 227 V CA -0.718 61.601 62.300 0.032 0.000 0.856 227 V CB 1.997 33.893 31.823 0.121 0.000 1.001 227 V HN 0.424 nan 8.190 nan 0.000 0.424 228 V N 3.433 123.266 119.914 -0.135 0.000 2.348 228 V HA 0.241 4.356 4.120 -0.008 0.000 0.270 228 V C 0.222 176.219 176.094 -0.161 0.000 1.037 228 V CA -0.345 61.884 62.300 -0.118 0.000 0.872 228 V CB 1.432 33.202 31.823 -0.089 0.000 1.002 228 V HN 0.948 nan 8.190 nan 0.000 0.464 229 D N 5.252 125.583 120.400 -0.115 0.000 2.470 229 D HA 0.304 4.939 4.640 -0.008 0.000 0.226 229 D C -0.119 176.132 176.300 -0.082 0.000 1.196 229 D CA 0.179 54.114 54.000 -0.108 0.000 0.979 229 D CB 0.015 40.772 40.800 -0.071 0.000 1.059 229 D HN 0.329 nan 8.370 nan 0.000 0.515 230 K N 2.726 123.070 120.400 -0.093 0.000 2.577 230 K HA 0.056 4.371 4.320 -0.008 0.000 0.267 230 K C -1.088 175.471 176.600 -0.068 0.000 0.979 230 K CA -0.531 55.717 56.287 -0.065 0.000 0.942 230 K CB 1.171 33.642 32.500 -0.048 0.000 1.343 230 K HN 0.516 nan 8.250 nan 0.000 0.436 231 E N 2.128 122.296 120.200 -0.053 0.000 2.436 231 E HA 0.103 4.448 4.350 -0.008 0.000 0.262 231 E C 0.359 176.941 176.600 -0.030 0.000 1.063 231 E CA -0.362 56.011 56.400 -0.044 0.000 0.944 231 E CB 0.726 30.407 29.700 -0.032 0.000 0.950 231 E HN 0.352 nan 8.360 nan 0.000 0.444 232 V N 1.916 121.816 119.914 -0.023 0.000 3.332 232 V HA -0.066 4.050 4.120 -0.008 0.000 0.305 232 V C 1.238 177.339 176.094 0.011 0.000 1.114 232 V CA 0.080 62.378 62.300 -0.005 0.000 1.194 232 V CB 1.047 32.872 31.823 0.003 0.000 1.027 232 V HN 0.715 nan 8.190 nan 0.000 0.492 233 V N 0.793 120.728 119.914 0.035 0.000 2.407 233 V HA 0.066 4.182 4.120 -0.008 0.000 0.245 233 V C 0.885 177.049 176.094 0.117 0.000 1.041 233 V CA 1.998 64.333 62.300 0.059 0.000 1.040 233 V CB -0.518 31.338 31.823 0.055 0.000 0.671 233 V HN 1.147 nan 8.190 nan 0.000 0.455 234 H N -0.189 118.883 119.070 0.003 0.000 2.717 234 H HA 0.477 5.028 4.556 -0.008 0.000 0.366 234 H C -2.064 173.267 175.328 0.005 0.000 1.132 234 H CA -1.746 54.305 56.048 0.006 0.000 1.180 234 H CB 2.386 32.155 29.762 0.012 0.000 1.678 234 H HN -0.086 nan 8.280 nan 0.000 0.537 235 P HA 0.004 nan 4.420 nan 0.000 0.223 235 P C 0.800 177.947 177.300 -0.256 0.000 1.151 235 P CA 1.077 63.978 63.100 -0.332 0.000 0.787 235 P CB 0.190 31.700 31.700 -0.316 0.000 0.788 236 G N -0.377 108.219 108.800 -0.340 0.000 3.379 236 G HA2 0.275 4.230 3.960 -0.008 0.000 0.253 236 G HA3 0.275 4.230 3.960 -0.008 0.000 0.253 236 G C 0.401 175.378 174.900 0.128 0.000 1.262 236 G CA -0.188 44.932 45.100 0.033 0.000 0.959 236 G HN 0.219 nan 8.290 nan 0.000 0.524 237 M N -0.174 119.472 119.600 0.076 0.000 2.664 237 M HA 0.343 4.819 4.480 -0.008 0.000 0.314 237 M C -2.629 173.696 176.300 0.042 0.000 1.200 237 M CA -2.142 53.204 55.300 0.077 0.000 0.916 237 M CB 2.272 34.926 32.600 0.090 0.000 1.717 237 M HN -0.259 nan 8.290 nan 0.000 0.470 238 P HA 0.053 nan 4.420 nan 0.000 0.261 238 P C -0.643 176.675 177.300 0.031 0.000 1.203 238 P CA 0.300 63.420 63.100 0.033 0.000 0.767 238 P CB 0.195 31.917 31.700 0.036 0.000 0.785 239 K N 2.836 123.252 120.400 0.026 0.000 2.520 239 K HA 0.123 4.438 4.320 -0.008 0.000 0.205 239 K C 0.459 177.082 176.600 0.039 0.000 1.035 239 K CA 0.076 56.380 56.287 0.028 0.000 1.188 239 K CB 0.258 32.771 32.500 0.021 0.000 0.894 239 K HN 0.331 nan 8.250 nan 0.000 0.497 240 R N 1.170 121.694 120.500 0.039 0.000 3.270 240 R HA 0.108 4.443 4.340 -0.008 0.000 0.299 240 R C -1.931 174.393 176.300 0.041 0.000 1.188 240 R CA -0.293 55.834 56.100 0.045 0.000 1.090 240 R CB 0.487 30.811 30.300 0.040 0.000 1.329 240 R HN -0.040 nan 8.270 nan 0.000 0.381 241 L N 2.659 123.909 121.223 0.045 0.000 2.317 241 L HA 0.507 4.842 4.340 -0.008 0.000 0.281 241 L C 0.127 177.023 176.870 0.043 0.000 1.024 241 L CA -0.724 54.142 54.840 0.043 0.000 0.810 241 L CB 1.615 43.701 42.059 0.046 0.000 1.240 241 L HN 0.635 nan 8.230 nan 0.000 0.427 242 E N 2.321 122.542 120.200 0.036 0.000 2.259 242 E HA 0.175 4.520 4.350 -0.008 0.000 0.281 242 E C 0.048 176.669 176.600 0.036 0.000 1.027 242 E CA 0.001 56.421 56.400 0.032 0.000 0.838 242 E CB 0.416 30.129 29.700 0.023 0.000 1.066 242 E HN 0.492 nan 8.360 nan 0.000 0.401 243 N N 2.124 120.847 118.700 0.038 0.000 2.586 243 N HA -0.252 4.483 4.740 -0.008 0.000 0.282 243 N C -1.631 173.919 175.510 0.068 0.000 1.171 243 N CA 0.787 53.863 53.050 0.042 0.000 0.733 243 N CB -0.602 37.895 38.487 0.018 0.000 0.910 243 N HN 0.479 nan 8.380 nan 0.000 0.548 244 A N 3.080 125.952 122.820 0.087 0.000 2.271 244 A HA 0.648 4.963 4.320 -0.008 0.000 0.288 244 A C 0.176 177.854 177.584 0.156 0.000 1.094 244 A CA -0.388 51.708 52.037 0.099 0.000 0.828 244 A CB 0.752 19.799 19.000 0.078 0.000 1.091 244 A HN 0.512 nan 8.150 nan 0.000 0.493 245 K N 1.751 122.230 120.400 0.132 0.000 2.753 245 K HA 0.329 4.644 4.320 -0.008 0.000 0.185 245 K C -1.108 175.502 176.600 0.017 0.000 1.071 245 K CA -0.026 56.339 56.287 0.131 0.000 0.999 245 K CB 0.754 33.365 32.500 0.186 0.000 1.244 245 K HN 0.668 nan 8.250 nan 0.000 0.594 246 I N 1.781 122.347 120.570 -0.007 0.000 2.880 246 I HA -0.116 4.049 4.170 -0.008 0.000 0.296 246 I C 0.532 176.617 176.117 -0.054 0.000 1.220 246 I CA 0.438 61.724 61.300 -0.023 0.000 1.435 246 I CB 0.501 38.490 38.000 -0.019 0.000 1.339 246 I HN 0.458 nan 8.210 nan 0.000 0.583 247 A N 7.770 130.570 122.820 -0.034 0.000 2.483 247 A HA 0.489 4.804 4.320 -0.008 0.000 0.308 247 A C -0.504 177.062 177.584 -0.030 0.000 1.291 247 A CA -0.610 51.404 52.037 -0.038 0.000 0.774 247 A CB 0.346 19.330 19.000 -0.025 0.000 1.134 247 A HN 0.501 nan 8.150 nan 0.000 0.471 248 L N 4.237 125.439 121.223 -0.035 0.000 2.505 248 L HA 0.147 4.483 4.340 -0.008 0.000 0.279 248 L C -0.152 176.703 176.870 -0.025 0.000 1.211 248 L CA 0.490 55.314 54.840 -0.027 0.000 1.059 248 L CB -0.899 41.144 42.059 -0.027 0.000 1.340 248 L HN 0.472 nan 8.230 nan 0.000 0.447 249 I N 2.409 122.966 120.570 -0.022 0.000 2.291 249 I HA 0.132 4.297 4.170 -0.008 0.000 0.290 249 I C 0.444 176.549 176.117 -0.019 0.000 1.050 249 I CA -0.287 61.000 61.300 -0.021 0.000 1.245 249 I CB 1.204 39.190 38.000 -0.023 0.000 1.405 249 I HN 0.345 nan 8.210 nan 0.000 0.478 250 D N 7.000 127.390 120.400 -0.018 0.000 2.467 250 D HA 0.670 5.306 4.640 -0.008 0.000 0.220 250 D C -0.499 175.792 176.300 -0.015 0.000 1.103 250 D CA -0.006 53.985 54.000 -0.015 0.000 0.886 250 D CB 0.803 41.595 40.800 -0.013 0.000 1.025 250 D HN 0.718 nan 8.370 nan 0.000 0.514 251 A N 1.953 124.763 122.820 -0.017 0.000 2.481 251 A HA 0.450 4.766 4.320 -0.008 0.000 0.295 251 A C -0.676 176.897 177.584 -0.019 0.000 0.986 251 A CA -0.593 51.434 52.037 -0.017 0.000 0.617 251 A CB -0.066 18.923 19.000 -0.018 0.000 1.364 251 A HN 0.467 nan 8.150 nan 0.000 0.452 252 S N -0.235 115.454 115.700 -0.018 0.000 2.525 252 S HA 0.395 4.860 4.470 -0.008 0.000 0.285 252 S C -0.159 174.425 174.600 -0.027 0.000 1.283 252 S CA 0.229 58.417 58.200 -0.020 0.000 1.072 252 S CB 0.709 63.898 63.200 -0.017 0.000 0.867 252 S HN 1.879 nan 8.310 nan 0.000 0.492 253 L N 2.704 123.909 121.223 -0.029 0.000 2.783 253 L HA 0.431 4.767 4.340 -0.008 0.000 0.265 253 L C -0.457 176.388 176.870 -0.041 0.000 1.398 253 L CA -0.069 54.748 54.840 -0.039 0.000 0.802 253 L CB -0.213 41.823 42.059 -0.039 0.000 1.126 253 L HN 0.954 nan 8.230 nan 0.000 0.529 254 E N -0.311 119.867 120.200 -0.037 0.000 2.408 254 E HA 0.497 4.842 4.350 -0.008 0.000 0.275 254 E C -0.533 176.045 176.600 -0.037 0.000 0.935 254 E CA -1.181 55.197 56.400 -0.036 0.000 0.775 254 E CB 2.110 31.793 29.700 -0.027 0.000 1.277 254 E HN 0.041 nan 8.360 nan 0.000 0.455 255 V N -0.268 119.621 119.914 -0.041 0.000 2.752 255 V HA -0.007 4.108 4.120 -0.008 0.000 0.306 255 V C 0.050 176.126 176.094 -0.030 0.000 1.099 255 V CA 0.166 62.442 62.300 -0.041 0.000 1.240 255 V CB 0.527 32.319 31.823 -0.052 0.000 0.887 255 V HN 0.830 nan 8.190 nan 0.000 0.499 256 E N 3.920 124.107 120.200 -0.022 0.000 2.257 256 E HA 0.219 4.565 4.350 -0.008 0.000 0.278 256 E C 0.228 176.828 176.600 -0.000 0.000 1.049 256 E CA -0.041 56.354 56.400 -0.007 0.000 0.876 256 E CB 0.580 30.282 29.700 0.004 0.000 1.035 256 E HN 0.827 nan 8.360 nan 0.000 0.419 257 K N 4.967 125.368 120.400 0.001 0.000 2.484 257 K HA 0.019 4.334 4.320 -0.008 0.000 0.280 257 K C -1.938 174.679 176.600 0.029 0.000 1.013 257 K CA -0.920 55.373 56.287 0.009 0.000 1.029 257 K CB 0.633 33.138 32.500 0.007 0.000 0.902 257 K HN 0.335 nan 8.250 nan 0.000 0.481 258 P HA 0.032 nan 4.420 nan 0.000 0.282 258 P C 0.170 177.520 177.300 0.084 0.000 1.327 258 P CA -0.169 62.986 63.100 0.092 0.000 0.949 258 P CB 0.593 32.403 31.700 0.184 0.000 1.445 259 E N 1.265 121.503 120.200 0.065 0.000 2.077 259 E HA -0.150 4.195 4.350 -0.008 0.000 0.193 259 E C 1.653 178.273 176.600 0.033 0.000 0.989 259 E CA 1.407 57.838 56.400 0.051 0.000 0.800 259 E CB -0.432 29.292 29.700 0.040 0.000 0.746 259 E HN 0.117 nan 8.360 nan 0.000 0.452 260 L N 0.550 121.788 121.223 0.026 0.000 2.046 260 L HA -0.074 4.262 4.340 -0.008 0.000 0.208 260 L C 1.799 178.679 176.870 0.016 0.000 1.077 260 L CA 2.059 56.909 54.840 0.018 0.000 0.747 260 L CB -1.245 40.822 42.059 0.013 0.000 0.896 260 L HN -0.154 nan 8.230 nan 0.000 0.432 261 D N 0.816 121.229 120.400 0.022 0.000 2.117 261 D HA 0.143 4.779 4.640 -0.008 0.000 0.197 261 D C 1.011 177.319 176.300 0.012 0.000 0.987 261 D CA 1.655 55.666 54.000 0.018 0.000 0.829 261 D CB 0.036 40.851 40.800 0.025 0.000 0.961 261 D HN 0.593 nan 8.370 nan 0.000 0.460 262 A N -0.559 122.272 122.820 0.018 0.000 2.587 262 A HA 0.554 4.869 4.320 -0.008 0.000 0.293 262 A C -1.105 176.486 177.584 0.012 0.000 1.087 262 A CA -0.589 51.451 52.037 0.005 0.000 0.692 262 A CB 2.185 21.176 19.000 -0.016 0.000 1.291 262 A HN -0.123 nan 8.150 nan 0.000 0.407 263 E N 0.341 120.541 120.200 -0.001 0.000 2.256 263 E HA 0.642 4.987 4.350 -0.008 0.000 0.268 263 E C -1.473 175.119 176.600 -0.013 0.000 0.877 263 E CA -0.357 56.045 56.400 0.004 0.000 0.757 263 E CB 2.133 31.835 29.700 0.003 0.000 1.183 263 E HN 0.769 nan 8.360 nan 0.000 0.418 264 I N 0.346 120.908 120.570 -0.014 0.000 3.149 264 I HA 0.585 4.750 4.170 -0.008 0.000 0.310 264 I C -1.264 174.838 176.117 -0.025 0.000 1.343 264 I CA -0.952 60.325 61.300 -0.037 0.000 0.955 264 I CB 1.722 39.669 38.000 -0.088 0.000 1.309 264 I HN 0.388 nan 8.210 nan 0.000 0.478 265 R N 3.679 124.160 120.500 -0.032 0.000 2.730 265 R HA 0.806 5.141 4.340 -0.008 0.000 0.228 265 R C -1.082 175.205 176.300 -0.022 0.000 1.312 265 R CA -0.573 55.518 56.100 -0.016 0.000 1.093 265 R CB 0.375 30.667 30.300 -0.014 0.000 1.583 265 R HN 0.598 nan 8.270 nan 0.000 0.535 266 I N 0.372 120.939 120.570 -0.006 0.000 2.828 266 I HA 0.196 4.362 4.170 -0.008 0.000 0.295 266 I C -0.679 175.442 176.117 0.006 0.000 1.459 266 I CA -0.773 60.528 61.300 0.000 0.000 1.015 266 I CB 2.187 40.205 38.000 0.030 0.000 1.345 266 I HN 0.979 nan 8.210 nan 0.000 0.449 267 N N 3.049 121.752 118.700 0.005 0.000 2.784 267 N HA 0.146 4.882 4.740 -0.008 0.000 0.227 267 N C -0.288 175.229 175.510 0.012 0.000 1.109 267 N CA -0.016 53.037 53.050 0.006 0.000 1.184 267 N CB 0.039 38.526 38.487 -0.000 0.000 1.554 267 N HN 0.442 nan 8.380 nan 0.000 0.589 268 D N 1.155 121.562 120.400 0.012 0.000 2.340 268 D HA 0.294 4.930 4.640 -0.008 0.000 0.251 268 D C -1.521 174.794 176.300 0.024 0.000 1.080 268 D CA -1.620 52.389 54.000 0.015 0.000 0.971 268 D CB 1.865 42.672 40.800 0.011 0.000 1.137 268 D HN 0.169 nan 8.370 nan 0.000 0.475 269 P HA -0.154 nan 4.420 nan 0.000 0.226 269 P C 1.244 178.565 177.300 0.035 0.000 1.153 269 P CA 0.941 64.060 63.100 0.031 0.000 0.777 269 P CB 0.196 31.910 31.700 0.023 0.000 0.794 270 T N -0.673 113.897 114.554 0.028 0.000 2.788 270 T HA -0.194 4.151 4.350 -0.008 0.000 0.268 270 T C 2.073 176.795 174.700 0.037 0.000 1.044 270 T CA 1.685 63.801 62.100 0.027 0.000 1.139 270 T CB -0.425 68.454 68.868 0.018 0.000 0.867 270 T HN -0.046 nan 8.240 nan 0.000 0.454 271 Q N -0.143 119.680 119.800 0.038 0.000 2.123 271 Q HA 0.021 4.356 4.340 -0.008 0.000 0.199 271 Q C 2.240 178.304 176.000 0.107 0.000 0.966 271 Q CA 1.391 57.221 55.803 0.045 0.000 0.845 271 Q CB -0.284 28.465 28.738 0.018 0.000 0.907 271 Q HN 0.468 nan 8.270 nan 0.000 0.439 272 M N -0.075 119.594 119.600 0.115 0.000 2.180 272 M HA -0.217 4.258 4.480 -0.008 0.000 0.260 272 M C 1.968 178.356 176.300 0.148 0.000 1.071 272 M CA 1.703 57.098 55.300 0.159 0.000 1.096 272 M CB -1.606 31.048 32.600 0.091 0.000 1.276 272 M HN 0.204 nan 8.290 nan 0.000 0.426 273 Q N 1.075 120.926 119.800 0.085 0.000 1.943 273 Q HA -0.188 4.148 4.340 -0.008 0.000 0.213 273 Q C 1.995 178.047 176.000 0.086 0.000 1.017 273 Q CA 1.849 57.689 55.803 0.062 0.000 0.874 273 Q CB -0.814 27.949 28.738 0.043 0.000 0.960 273 Q HN 0.546 nan 8.270 nan 0.000 0.417 274 K N -0.350 120.106 120.400 0.092 0.000 2.442 274 K HA -0.134 4.182 4.320 -0.008 0.000 0.200 274 K C 1.899 178.608 176.600 0.181 0.000 1.045 274 K CA 0.633 56.981 56.287 0.100 0.000 0.937 274 K CB -0.242 32.300 32.500 0.069 0.000 0.757 274 K HN 0.248 nan 8.250 nan 0.000 0.474 275 F N 0.576 120.528 119.950 0.003 0.000 2.123 275 F HA -0.083 4.439 4.527 -0.008 0.000 0.289 275 F C 1.684 177.485 175.800 0.002 0.000 1.099 275 F CA 0.561 58.562 58.000 0.002 0.000 1.234 275 F CB 0.150 39.150 39.000 0.001 0.000 1.034 275 F HN -0.127 nan 8.300 nan 0.000 0.479 276 L N 0.153 121.316 121.223 -0.100 0.000 2.291 276 L HA -0.137 4.199 4.340 -0.008 0.000 0.214 276 L C 1.540 178.364 176.870 -0.077 0.000 1.120 276 L CA 0.507 55.209 54.840 -0.231 0.000 0.799 276 L CB -0.673 41.267 42.059 -0.198 0.000 0.925 276 L HN 0.173 nan 8.230 nan 0.000 0.446 277 D N 0.482 120.882 120.400 0.001 0.000 2.091 277 D HA -0.183 4.452 4.640 -0.008 0.000 0.199 277 D C 2.050 178.368 176.300 0.029 0.000 0.980 277 D CA 1.487 55.498 54.000 0.017 0.000 0.831 277 D CB -0.095 40.725 40.800 0.033 0.000 0.987 277 D HN 0.493 nan 8.370 nan 0.000 0.460 278 E N 0.949 121.183 120.200 0.057 0.000 2.150 278 E HA -0.191 4.154 4.350 -0.008 0.000 0.193 278 E C 1.875 178.504 176.600 0.047 0.000 0.985 278 E CA 0.936 57.372 56.400 0.059 0.000 0.814 278 E CB -0.289 29.459 29.700 0.080 0.000 0.752 278 E HN 0.321 nan 8.360 nan 0.000 0.466 279 E N 1.202 121.427 120.200 0.043 0.000 2.204 279 E HA -0.239 4.106 4.350 -0.008 0.000 0.194 279 E C 2.067 178.650 176.600 -0.028 0.000 0.989 279 E CA 1.124 57.527 56.400 0.005 0.000 0.824 279 E CB 0.069 29.722 29.700 -0.077 0.000 0.756 279 E HN 0.481 nan 8.360 nan 0.000 0.477 280 E N 0.171 120.354 120.200 -0.029 0.000 2.170 280 E HA -0.092 4.253 4.350 -0.008 0.000 0.191 280 E C 1.487 178.084 176.600 -0.005 0.000 0.981 280 E CA 0.690 57.077 56.400 -0.022 0.000 0.830 280 E CB 0.024 29.717 29.700 -0.011 0.000 0.775 280 E HN 0.323 nan 8.360 nan 0.000 0.470 281 N N 0.338 119.044 118.700 0.011 0.000 2.512 281 N HA -0.094 4.642 4.740 -0.008 0.000 0.183 281 N C 1.711 177.215 175.510 -0.010 0.000 1.073 281 N CA -0.007 53.054 53.050 0.019 0.000 0.911 281 N CB 0.116 38.624 38.487 0.035 0.000 0.964 281 N HN 0.133 nan 8.380 nan 0.000 0.447 282 L N 1.090 122.305 121.223 -0.014 0.000 2.072 282 L HA -0.047 4.288 4.340 -0.008 0.000 0.205 282 L C 1.734 178.572 176.870 -0.053 0.000 1.079 282 L CA 1.313 56.140 54.840 -0.021 0.000 0.752 282 L CB -0.193 41.863 42.059 -0.005 0.000 0.906 282 L HN 0.086 nan 8.230 nan 0.000 0.436 283 I N -0.460 120.066 120.570 -0.074 0.000 2.406 283 I HA -0.181 3.984 4.170 -0.008 0.000 0.249 283 I C 2.281 178.278 176.117 -0.200 0.000 1.122 283 I CA 1.036 62.269 61.300 -0.112 0.000 1.431 283 I CB -1.243 36.695 38.000 -0.104 0.000 1.087 283 I HN 0.302 nan 8.210 nan 0.000 0.424 284 K N 0.608 120.862 120.400 -0.243 0.000 2.209 284 K HA -0.227 4.088 4.320 -0.008 0.000 0.204 284 K C 1.935 178.362 176.600 -0.288 0.000 1.048 284 K CA 1.140 57.142 56.287 -0.474 0.000 0.940 284 K CB -0.010 32.342 32.500 -0.247 0.000 0.729 284 K HN 0.186 nan 8.250 nan 0.000 0.451 285 E N 2.079 122.194 120.200 -0.143 0.000 2.015 285 E HA -0.161 4.184 4.350 -0.008 0.000 0.191 285 E C 1.526 178.071 176.600 -0.092 0.000 0.991 285 E CA 1.674 58.025 56.400 -0.082 0.000 0.802 285 E CB 0.044 29.717 29.700 -0.046 0.000 0.759 285 E HN 0.121 nan 8.360 nan 0.000 0.447 286 K N -0.100 120.241 120.400 -0.098 0.000 2.074 286 K HA -0.138 4.177 4.320 -0.008 0.000 0.209 286 K C 2.200 178.738 176.600 -0.103 0.000 1.048 286 K CA 1.627 57.863 56.287 -0.084 0.000 0.926 286 K CB -0.349 32.104 32.500 -0.079 0.000 0.713 286 K HN 0.058 nan 8.250 nan 0.000 0.444 287 V N 2.230 122.040 119.914 -0.174 0.000 2.287 287 V HA -0.274 3.842 4.120 -0.008 0.000 0.248 287 V C 1.818 177.845 176.094 -0.111 0.000 1.053 287 V CA 1.973 64.159 62.300 -0.190 0.000 1.027 287 V CB -0.440 31.139 31.823 -0.407 0.000 0.646 287 V HN 0.318 nan 8.190 nan 0.000 0.447 288 D N -0.312 120.027 120.400 -0.103 0.000 2.178 288 D HA -0.164 4.471 4.640 -0.008 0.000 0.202 288 D C 2.169 178.464 176.300 -0.008 0.000 0.974 288 D CA 1.125 55.118 54.000 -0.011 0.000 0.841 288 D CB -0.104 40.707 40.800 0.018 0.000 0.953 288 D HN 0.416 nan 8.370 nan 0.000 0.478 289 K N 0.508 120.892 120.400 -0.027 0.000 2.283 289 K HA -0.043 4.272 4.320 -0.008 0.000 0.202 289 K C 2.068 178.659 176.600 -0.015 0.000 1.048 289 K CA 0.478 56.755 56.287 -0.018 0.000 0.948 289 K CB 0.155 32.641 32.500 -0.024 0.000 0.742 289 K HN 0.113 nan 8.250 nan 0.000 0.458 290 I N 0.296 120.853 120.570 -0.022 0.000 2.494 290 I HA -0.169 3.996 4.170 -0.008 0.000 0.250 290 I C 1.696 177.811 176.117 -0.003 0.000 1.112 290 I CA 0.519 61.809 61.300 -0.017 0.000 1.438 290 I CB 0.051 38.035 38.000 -0.026 0.000 1.111 290 I HN 0.084 nan 8.210 nan 0.000 0.431 291 L N 0.947 122.174 121.223 0.006 0.000 2.456 291 L HA -0.088 4.247 4.340 -0.008 0.000 0.224 291 L C 2.603 179.488 176.870 0.025 0.000 1.148 291 L CA 0.455 55.310 54.840 0.025 0.000 0.825 291 L CB -0.607 41.480 42.059 0.047 0.000 0.937 291 L HN 0.214 nan 8.230 nan 0.000 0.450 292 A N -0.793 122.037 122.820 0.016 0.000 2.131 292 A HA -0.215 4.100 4.320 -0.008 0.000 0.220 292 A C 2.390 179.985 177.584 0.018 0.000 1.158 292 A CA 2.173 54.220 52.037 0.017 0.000 0.665 292 A CB -0.518 18.487 19.000 0.009 0.000 0.795 292 A HN 0.359 nan 8.150 nan 0.000 0.460 293 T N -1.687 112.877 114.554 0.017 0.000 3.037 293 T HA 0.373 4.719 4.350 -0.008 0.000 0.251 293 T C 0.934 175.653 174.700 0.033 0.000 1.079 293 T CA 1.355 63.467 62.100 0.019 0.000 1.067 293 T CB -0.449 68.422 68.868 0.005 0.000 0.948 293 T HN 1.668 nan 8.240 nan 0.000 0.496 294 G N 1.501 110.321 108.800 0.033 0.000 2.587 294 G HA2 0.160 4.115 3.960 -0.008 0.000 0.274 294 G HA3 0.160 4.115 3.960 -0.008 0.000 0.274 294 G C -0.161 174.768 174.900 0.049 0.000 1.046 294 G CA -0.107 45.019 45.100 0.043 0.000 1.308 294 G HN 0.884 nan 8.290 nan 0.000 0.529 295 A N 1.792 124.635 122.820 0.039 0.000 2.337 295 A HA 0.792 5.107 4.320 -0.008 0.000 0.329 295 A C 1.111 178.721 177.584 0.043 0.000 1.146 295 A CA -0.310 51.749 52.037 0.037 0.000 0.800 295 A CB 0.786 19.794 19.000 0.014 0.000 1.220 295 A HN 0.451 nan 8.150 nan 0.000 0.472 296 N N 0.352 119.083 118.700 0.052 0.000 2.300 296 N HA -0.027 4.708 4.740 -0.008 0.000 0.179 296 N C 0.211 175.747 175.510 0.042 0.000 1.016 296 N CA 1.214 54.294 53.050 0.050 0.000 0.876 296 N CB 0.340 38.862 38.487 0.058 0.000 0.979 296 N HN 0.445 nan 8.380 nan 0.000 0.432 297 V N 0.548 120.483 119.914 0.036 0.000 3.007 297 V HA 0.599 4.715 4.120 -0.008 0.000 0.311 297 V C -1.655 174.448 176.094 0.015 0.000 1.120 297 V CA -0.920 61.397 62.300 0.028 0.000 0.980 297 V CB 2.875 34.715 31.823 0.029 0.000 1.033 297 V HN 0.008 nan 8.190 nan 0.000 0.429 298 I N 7.255 127.832 120.570 0.012 0.000 2.571 298 I HA 0.547 4.712 4.170 -0.008 0.000 0.286 298 I C -1.607 174.509 176.117 -0.002 0.000 1.134 298 I CA -0.626 60.675 61.300 0.001 0.000 1.052 298 I CB 1.504 39.504 38.000 0.001 0.000 1.237 298 I HN 0.716 nan 8.210 nan 0.000 0.435 299 I N 6.442 127.007 120.570 -0.008 0.000 2.608 299 I HA 0.731 4.897 4.170 -0.008 0.000 0.295 299 I C -0.463 175.645 176.117 -0.014 0.000 1.049 299 I CA -0.554 60.740 61.300 -0.010 0.000 1.063 299 I CB 0.812 38.805 38.000 -0.012 0.000 1.248 299 I HN 0.780 nan 8.210 nan 0.000 0.424 300 C N 3.768 123.060 119.300 -0.014 0.000 3.259 300 C HA 0.737 5.192 4.460 -0.008 0.000 0.328 300 C C 0.105 175.086 174.990 -0.015 0.000 1.425 300 C CA -0.482 58.527 59.018 -0.015 0.000 1.465 300 C CB 1.615 29.345 27.740 -0.017 0.000 1.890 300 C HN 0.961 nan 8.230 nan 0.000 0.450 301 Q N 0.631 120.422 119.800 -0.014 0.000 2.354 301 Q HA 0.628 4.963 4.340 -0.008 0.000 0.372 301 Q C -0.551 175.442 176.000 -0.013 0.000 0.923 301 Q CA -0.220 55.575 55.803 -0.013 0.000 1.123 301 Q CB 0.279 29.010 28.738 -0.012 0.000 1.298 301 Q HN 0.617 nan 8.270 nan 0.000 0.419 302 K N -0.223 120.169 120.400 -0.013 0.000 2.533 302 K HA 0.574 4.889 4.320 -0.008 0.000 0.284 302 K C -0.933 175.659 176.600 -0.013 0.000 1.025 302 K CA -0.443 55.836 56.287 -0.013 0.000 0.900 302 K CB 1.515 34.007 32.500 -0.014 0.000 1.519 302 K HN 0.263 nan 8.250 nan 0.000 0.432 303 G N 1.725 110.518 108.800 -0.012 0.000 2.358 303 G HA2 0.393 4.349 3.960 -0.008 0.000 0.273 303 G HA3 0.393 4.349 3.960 -0.008 0.000 0.273 303 G C -0.354 174.538 174.900 -0.015 0.000 1.215 303 G CA -0.303 44.790 45.100 -0.012 0.000 0.910 303 G HN 0.439 nan 8.290 nan 0.000 0.467 304 I N 2.112 122.674 120.570 -0.013 0.000 2.342 304 I HA 0.077 4.242 4.170 -0.008 0.000 0.291 304 I C 0.348 176.455 176.117 -0.018 0.000 1.010 304 I CA -0.690 60.600 61.300 -0.017 0.000 1.308 304 I CB 1.428 39.420 38.000 -0.013 0.000 1.400 304 I HN 0.429 nan 8.210 nan 0.000 0.488 305 D N 5.262 125.646 120.400 -0.026 0.000 2.478 305 D HA -0.110 4.525 4.640 -0.008 0.000 0.234 305 D C 1.441 177.725 176.300 -0.026 0.000 1.154 305 D CA 0.212 54.196 54.000 -0.028 0.000 0.874 305 D CB 0.945 41.722 40.800 -0.038 0.000 1.198 305 D HN 0.584 nan 8.370 nan 0.000 0.455 306 E N 2.529 122.715 120.200 -0.023 0.000 2.274 306 E HA -0.100 4.245 4.350 -0.008 0.000 0.194 306 E C 1.650 178.222 176.600 -0.046 0.000 0.996 306 E CA 0.648 57.033 56.400 -0.025 0.000 0.840 306 E CB -0.249 29.445 29.700 -0.010 0.000 0.772 306 E HN 0.363 nan 8.360 nan 0.000 0.491 307 V N 1.647 121.539 119.914 -0.037 0.000 2.649 307 V HA -0.013 4.102 4.120 -0.008 0.000 0.248 307 V C 2.557 178.645 176.094 -0.010 0.000 1.054 307 V CA 1.391 63.673 62.300 -0.029 0.000 1.073 307 V CB -0.519 31.291 31.823 -0.023 0.000 0.699 307 V HN 0.378 nan 8.190 nan 0.000 0.463 308 A N -0.629 122.177 122.820 -0.024 0.000 2.119 308 A HA -0.165 4.150 4.320 -0.008 0.000 0.217 308 A C 2.161 179.743 177.584 -0.003 0.000 1.153 308 A CA 1.179 53.201 52.037 -0.025 0.000 0.692 308 A CB -0.279 18.681 19.000 -0.066 0.000 0.799 308 A HN 0.626 nan 8.150 nan 0.000 0.458 309 Q N -0.764 119.009 119.800 -0.046 0.000 2.062 309 Q HA -0.054 4.281 4.340 -0.008 0.000 0.196 309 Q C 2.257 178.144 176.000 -0.189 0.000 0.967 309 Q CA 1.458 57.204 55.803 -0.095 0.000 0.832 309 Q CB -0.166 28.496 28.738 -0.126 0.000 0.899 309 Q HN 0.574 nan 8.270 nan 0.000 0.442 310 S N 0.156 115.720 115.700 -0.227 0.000 2.419 310 S HA -0.162 4.303 4.470 -0.008 0.000 0.233 310 S C 1.515 176.077 174.600 -0.063 0.000 1.016 310 S CA 0.943 59.007 58.200 -0.227 0.000 0.974 310 S CB -0.243 62.869 63.200 -0.147 0.000 0.786 310 S HN 0.383 nan 8.310 nan 0.000 0.492 311 Y N 1.838 122.074 120.300 -0.106 0.000 2.206 311 Y HA 0.083 4.629 4.550 -0.008 0.000 0.292 311 Y C 1.800 177.674 175.900 -0.045 0.000 1.123 311 Y CA 1.072 59.135 58.100 -0.061 0.000 1.142 311 Y CB -0.400 38.031 38.460 -0.048 0.000 1.006 311 Y HN 0.132 nan 8.280 nan 0.000 0.518 312 L N -0.508 120.874 121.223 0.264 0.000 2.141 312 L HA -0.157 4.178 4.340 -0.008 0.000 0.209 312 L C 2.664 179.589 176.870 0.090 0.000 1.094 312 L CA 0.987 55.933 54.840 0.176 0.000 0.763 312 L CB -0.822 41.295 42.059 0.098 0.000 0.908 312 L HN 0.296 nan 8.230 nan 0.000 0.437 313 A N 0.026 122.873 122.820 0.045 0.000 1.898 313 A HA -0.233 4.083 4.320 -0.008 0.000 0.216 313 A C 2.378 179.981 177.584 0.031 0.000 1.181 313 A CA 1.710 53.785 52.037 0.062 0.000 0.620 313 A CB -0.345 18.685 19.000 0.050 0.000 0.819 313 A HN 0.282 nan 8.150 nan 0.000 0.442 314 K N -0.776 119.607 120.400 -0.027 0.000 2.288 314 K HA -0.066 4.249 4.320 -0.008 0.000 0.201 314 K C 1.540 178.100 176.600 -0.067 0.000 1.048 314 K CA 0.878 57.124 56.287 -0.068 0.000 0.956 314 K CB 0.048 32.458 32.500 -0.150 0.000 0.746 314 K HN 0.127 nan 8.250 nan 0.000 0.461 315 K N -0.607 119.769 120.400 -0.041 0.000 2.305 315 K HA 0.028 4.344 4.320 -0.008 0.000 0.199 315 K C 0.812 177.426 176.600 0.024 0.000 1.047 315 K CA 1.004 57.289 56.287 -0.004 0.000 0.976 315 K CB 0.436 32.981 32.500 0.076 0.000 0.765 315 K HN 0.386 nan 8.250 nan 0.000 0.474 316 G N 1.260 110.080 108.800 0.033 0.000 2.203 316 G HA2 -0.190 3.766 3.960 -0.008 0.000 0.231 316 G HA3 -0.190 3.766 3.960 -0.008 0.000 0.231 316 G C -0.120 174.808 174.900 0.047 0.000 1.058 316 G CA 0.124 45.247 45.100 0.038 0.000 0.781 316 G HN 0.060 nan 8.290 nan 0.000 0.496 317 V N 0.095 120.043 119.914 0.057 0.000 2.713 317 V HA 0.782 4.897 4.120 -0.008 0.000 0.307 317 V C 0.348 176.474 176.094 0.054 0.000 1.052 317 V CA -1.019 61.314 62.300 0.055 0.000 0.967 317 V CB 1.925 33.785 31.823 0.061 0.000 1.019 317 V HN 0.483 nan 8.190 nan 0.000 0.459 318 L N 3.563 124.813 121.223 0.045 0.000 2.294 318 L HA 0.842 5.178 4.340 -0.008 0.000 0.283 318 L C 0.017 176.906 176.870 0.032 0.000 1.015 318 L CA -0.060 54.805 54.840 0.041 0.000 0.831 318 L CB 0.491 42.572 42.059 0.036 0.000 1.217 318 L HN 0.807 nan 8.230 nan 0.000 0.420 319 A N 4.622 127.463 122.820 0.034 0.000 2.380 319 A HA 0.894 5.209 4.320 -0.008 0.000 0.315 319 A C -1.328 176.266 177.584 0.016 0.000 1.101 319 A CA -0.588 51.462 52.037 0.022 0.000 0.771 319 A CB 1.787 20.801 19.000 0.024 0.000 1.287 319 A HN 0.463 nan 8.150 nan 0.000 0.436 320 V N 2.778 122.695 119.914 0.004 0.000 2.604 320 V HA 0.415 4.531 4.120 -0.008 0.000 0.305 320 V C 0.735 176.826 176.094 -0.006 0.000 1.043 320 V CA -0.899 61.398 62.300 -0.004 0.000 0.888 320 V CB 1.503 33.317 31.823 -0.016 0.000 0.995 320 V HN 1.039 nan 8.190 nan 0.000 0.429 321 R N 1.943 122.440 120.500 -0.006 0.000 2.951 321 R HA 0.225 4.560 4.340 -0.008 0.000 0.141 321 R C 0.341 176.634 176.300 -0.012 0.000 0.691 321 R CA -0.252 55.844 56.100 -0.007 0.000 1.548 321 R CB 0.147 30.444 30.300 -0.005 0.000 0.559 321 R HN 0.599 nan 8.270 nan 0.000 0.572 322 R N -0.131 120.362 120.500 -0.012 0.000 2.623 322 R HA 0.244 4.579 4.340 -0.008 0.000 0.271 322 R C -0.396 175.895 176.300 -0.016 0.000 1.043 322 R CA 0.327 56.419 56.100 -0.013 0.000 1.083 322 R CB 0.335 30.628 30.300 -0.012 0.000 0.974 322 R HN 0.541 nan 8.270 nan 0.000 0.436 323 A N 2.582 125.392 122.820 -0.017 0.000 2.480 323 A HA 0.220 4.535 4.320 -0.008 0.000 0.289 323 A C -0.846 176.729 177.584 -0.016 0.000 1.044 323 A CA -0.938 51.088 52.037 -0.019 0.000 0.761 323 A CB 1.176 20.163 19.000 -0.022 0.000 1.289 323 A HN 0.486 nan 8.150 nan 0.000 0.401 324 K N 1.870 122.261 120.400 -0.016 0.000 2.477 324 K HA -0.085 4.231 4.320 -0.008 0.000 0.275 324 K C 1.191 177.785 176.600 -0.011 0.000 1.054 324 K CA 0.373 56.653 56.287 -0.012 0.000 1.135 324 K CB 0.561 33.054 32.500 -0.012 0.000 0.854 324 K HN 0.841 nan 8.250 nan 0.000 0.484 325 K N 2.174 122.569 120.400 -0.009 0.000 2.218 325 K HA -0.188 4.127 4.320 -0.008 0.000 0.205 325 K C 1.440 178.037 176.600 -0.006 0.000 1.046 325 K CA 1.645 57.927 56.287 -0.007 0.000 0.933 325 K CB 0.125 32.621 32.500 -0.006 0.000 0.728 325 K HN 0.465 nan 8.250 nan 0.000 0.454 326 S N 1.393 117.090 115.700 -0.005 0.000 2.407 326 S HA -0.192 4.273 4.470 -0.008 0.000 0.235 326 S C 1.200 175.797 174.600 -0.004 0.000 1.036 326 S CA 1.917 60.115 58.200 -0.004 0.000 1.013 326 S CB -0.362 62.835 63.200 -0.005 0.000 0.820 326 S HN 0.658 nan 8.310 nan 0.000 0.476 327 D N 0.414 120.810 120.400 -0.006 0.000 2.388 327 D HA 0.104 4.739 4.640 -0.008 0.000 0.208 327 D C 1.667 177.964 176.300 -0.005 0.000 1.035 327 D CA 0.059 54.055 54.000 -0.006 0.000 0.875 327 D CB -0.711 40.082 40.800 -0.011 0.000 0.984 327 D HN 0.323 nan 8.370 nan 0.000 0.508 328 L N 0.523 121.742 121.223 -0.007 0.000 2.046 328 L HA -0.142 4.194 4.340 -0.008 0.000 0.208 328 L C 2.379 179.247 176.870 -0.004 0.000 1.077 328 L CA 1.600 56.436 54.840 -0.007 0.000 0.747 328 L CB -0.371 41.682 42.059 -0.009 0.000 0.896 328 L HN 0.041 nan 8.230 nan 0.000 0.432 329 E N 0.183 120.381 120.200 -0.002 0.000 2.031 329 E HA -0.246 4.099 4.350 -0.008 0.000 0.193 329 E C 2.145 178.748 176.600 0.005 0.000 0.994 329 E CA 1.158 57.559 56.400 0.002 0.000 0.800 329 E CB -0.120 29.582 29.700 0.004 0.000 0.752 329 E HN 0.383 nan 8.360 nan 0.000 0.447 330 K N 0.576 120.980 120.400 0.006 0.000 2.211 330 K HA -0.133 4.182 4.320 -0.008 0.000 0.204 330 K C 2.136 178.744 176.600 0.013 0.000 1.047 330 K CA 0.747 57.040 56.287 0.010 0.000 0.935 330 K CB -0.071 32.434 32.500 0.009 0.000 0.728 330 K HN 0.149 nan 8.250 nan 0.000 0.452 331 L N -0.354 120.874 121.223 0.009 0.000 2.416 331 L HA 0.044 4.380 4.340 -0.008 0.000 0.216 331 L C 2.063 178.937 176.870 0.006 0.000 1.098 331 L CA 0.348 55.195 54.840 0.011 0.000 0.840 331 L CB -0.077 41.985 42.059 0.005 0.000 0.981 331 L HN 0.077 nan 8.230 nan 0.000 0.462 332 A N 1.644 124.465 122.820 0.001 0.000 1.824 332 A HA -0.237 4.078 4.320 -0.008 0.000 0.215 332 A C 2.129 179.713 177.584 -0.000 0.000 1.209 332 A CA 1.829 53.862 52.037 -0.005 0.000 0.614 332 A CB -0.653 18.344 19.000 -0.005 0.000 0.852 332 A HN 0.588 nan 8.150 nan 0.000 0.447 333 R N -0.201 120.304 120.500 0.008 0.000 2.346 333 R HA 0.345 4.681 4.340 -0.008 0.000 0.199 333 R C 1.408 177.722 176.300 0.023 0.000 1.015 333 R CA 0.956 57.065 56.100 0.015 0.000 1.058 333 R CB -0.299 30.013 30.300 0.020 0.000 0.921 333 R HN 0.337 nan 8.270 nan 0.000 0.475 334 A N 1.063 123.897 122.820 0.024 0.000 2.044 334 A HA -0.007 4.308 4.320 -0.008 0.000 0.213 334 A C 1.782 179.389 177.584 0.040 0.000 1.169 334 A CA 0.869 52.926 52.037 0.034 0.000 0.724 334 A CB 0.152 19.174 19.000 0.036 0.000 0.840 334 A HN 0.466 nan 8.150 nan 0.000 0.463 335 T N -4.604 109.966 114.554 0.028 0.000 3.132 335 T HA 0.436 4.781 4.350 -0.008 0.000 0.274 335 T C 0.950 175.658 174.700 0.013 0.000 1.011 335 T CA 0.734 62.853 62.100 0.032 0.000 0.899 335 T CB -0.109 68.771 68.868 0.020 0.000 1.089 335 T HN 1.616 nan 8.240 nan 0.000 0.543 336 G N 0.295 109.102 108.800 0.010 0.000 2.367 336 G HA2 0.209 4.165 3.960 -0.008 0.000 0.295 336 G HA3 0.209 4.165 3.960 -0.008 0.000 0.295 336 G C 0.253 175.119 174.900 -0.057 0.000 1.019 336 G CA -0.143 44.956 45.100 -0.001 0.000 1.224 336 G HN 1.158 nan 8.290 nan 0.000 0.510 337 G N -0.920 107.846 108.800 -0.058 0.000 2.766 337 G HA2 0.813 4.768 3.960 -0.008 0.000 0.288 337 G HA3 0.813 4.768 3.960 -0.008 0.000 0.288 337 G C -0.590 174.280 174.900 -0.052 0.000 1.408 337 G CA -0.468 44.580 45.100 -0.087 0.000 0.852 337 G HN 0.623 nan 8.290 nan 0.000 0.487 338 R N -0.739 119.729 120.500 -0.053 0.000 2.787 338 R HA 0.603 4.938 4.340 -0.008 0.000 0.271 338 R C -1.139 175.142 176.300 -0.031 0.000 0.993 338 R CA -0.597 55.483 56.100 -0.034 0.000 0.993 338 R CB 2.070 32.352 30.300 -0.030 0.000 1.155 338 R HN 0.257 nan 8.270 nan 0.000 0.486 339 V N 4.369 124.270 119.914 -0.022 0.000 2.299 339 V HA 0.100 4.215 4.120 -0.008 0.000 0.255 339 V C 0.058 176.141 176.094 -0.018 0.000 1.100 339 V CA -0.568 61.721 62.300 -0.019 0.000 0.938 339 V CB 0.874 32.689 31.823 -0.013 0.000 1.139 339 V HN 0.535 nan 8.190 nan 0.000 0.490 340 V N 4.521 124.421 119.914 -0.022 0.000 2.539 340 V HA -0.103 4.012 4.120 -0.008 0.000 0.294 340 V C 1.629 177.713 176.094 -0.016 0.000 0.994 340 V CA 1.289 63.577 62.300 -0.020 0.000 1.169 340 V CB 0.325 32.134 31.823 -0.023 0.000 0.898 340 V HN 0.987 nan 8.190 nan 0.000 0.471 341 S N 3.853 119.545 115.700 -0.014 0.000 2.329 341 S HA -0.057 4.408 4.470 -0.008 0.000 0.215 341 S C 1.060 175.653 174.600 -0.012 0.000 1.031 341 S CA 0.851 59.044 58.200 -0.012 0.000 0.985 341 S CB -0.027 63.167 63.200 -0.009 0.000 0.917 341 S HN 0.856 nan 8.310 nan 0.000 0.441 342 N N 1.047 119.740 118.700 -0.012 0.000 2.443 342 N HA 0.205 4.941 4.740 -0.008 0.000 0.269 342 N C 1.103 176.604 175.510 -0.014 0.000 0.985 342 N CA -0.216 52.826 53.050 -0.012 0.000 0.921 342 N CB 1.195 39.676 38.487 -0.010 0.000 1.195 342 N HN 0.501 nan 8.380 nan 0.000 0.492 343 I N 0.239 120.798 120.570 -0.017 0.000 2.399 343 I HA -0.195 3.970 4.170 -0.008 0.000 0.254 343 I C 0.234 176.341 176.117 -0.017 0.000 1.146 343 I CA 1.370 62.658 61.300 -0.020 0.000 1.412 343 I CB -0.160 37.825 38.000 -0.025 0.000 1.076 343 I HN 0.240 nan 8.210 nan 0.000 0.432 344 D N 1.077 121.468 120.400 -0.014 0.000 2.338 344 D HA -0.024 4.612 4.640 -0.008 0.000 0.239 344 D C 1.393 177.688 176.300 -0.009 0.000 1.095 344 D CA 0.477 54.470 54.000 -0.011 0.000 0.888 344 D CB 0.055 40.849 40.800 -0.009 0.000 0.899 344 D HN 0.464 nan 8.370 nan 0.000 0.525 345 E N -0.347 119.847 120.200 -0.010 0.000 2.641 345 E HA 0.158 4.503 4.350 -0.008 0.000 0.224 345 E C 0.621 177.215 176.600 -0.009 0.000 0.951 345 E CA -0.296 56.099 56.400 -0.008 0.000 1.102 345 E CB 0.958 30.653 29.700 -0.008 0.000 1.091 345 E HN 0.317 nan 8.360 nan 0.000 0.507 346 I N 1.962 122.525 120.570 -0.012 0.000 2.880 346 I HA -0.114 4.052 4.170 -0.008 0.000 0.296 346 I C 0.580 176.691 176.117 -0.010 0.000 1.220 346 I CA 0.879 62.171 61.300 -0.014 0.000 1.435 346 I CB 0.296 38.287 38.000 -0.016 0.000 1.339 346 I HN -0.164 nan 8.210 nan 0.000 0.583 347 S N 3.801 119.494 115.700 -0.013 0.000 2.638 347 S HA 0.262 4.727 4.470 -0.008 0.000 0.302 347 S C 0.274 174.870 174.600 -0.007 0.000 1.096 347 S CA -0.747 57.449 58.200 -0.007 0.000 0.953 347 S CB 1.713 64.909 63.200 -0.006 0.000 1.107 347 S HN 0.510 nan 8.310 nan 0.000 0.503 348 E N 1.166 121.370 120.200 0.006 0.000 2.482 348 E HA -0.075 4.270 4.350 -0.008 0.000 0.200 348 E C 1.217 177.828 176.600 0.018 0.000 1.147 348 E CA 0.397 56.809 56.400 0.020 0.000 0.912 348 E CB -0.311 29.410 29.700 0.034 0.000 0.938 348 E HN 0.627 nan 8.360 nan 0.000 0.519 349 Q N -2.168 117.624 119.800 -0.013 0.000 2.237 349 Q HA 0.081 4.416 4.340 -0.008 0.000 0.254 349 Q C 0.454 176.404 176.000 -0.084 0.000 0.771 349 Q CA -0.138 55.644 55.803 -0.035 0.000 0.958 349 Q CB -0.049 28.688 28.738 -0.002 0.000 1.202 349 Q HN -0.051 nan 8.270 nan 0.000 0.492 350 D N 2.672 123.034 120.400 -0.062 0.000 2.393 350 D HA -0.037 4.598 4.640 -0.008 0.000 0.220 350 D C 0.654 176.892 176.300 -0.103 0.000 0.974 350 D CA 0.806 54.766 54.000 -0.067 0.000 0.931 350 D CB -0.106 40.668 40.800 -0.043 0.000 0.889 350 D HN 0.494 nan 8.370 nan 0.000 0.512 351 L N -1.684 119.446 121.223 -0.155 0.000 2.289 351 L HA 0.689 5.025 4.340 -0.008 0.000 0.285 351 L C 0.590 177.229 176.870 -0.386 0.000 1.049 351 L CA -1.015 53.700 54.840 -0.208 0.000 0.804 351 L CB 1.562 43.515 42.059 -0.177 0.000 1.195 351 L HN -0.228 nan 8.230 nan 0.000 0.428 352 G N 2.058 110.687 108.800 -0.286 0.000 2.476 352 G HA2 0.432 4.387 3.960 -0.008 0.000 0.269 352 G HA3 0.432 4.387 3.960 -0.008 0.000 0.269 352 G C -1.162 173.535 174.900 -0.338 0.000 1.195 352 G CA -0.374 44.542 45.100 -0.307 0.000 0.843 352 G HN 0.575 nan 8.290 nan 0.000 0.545 353 Y N -0.338 119.973 120.300 0.018 0.000 2.453 353 Y HA 0.682 5.227 4.550 -0.008 0.000 0.326 353 Y C 0.736 176.651 175.900 0.024 0.000 1.186 353 Y CA -0.147 57.965 58.100 0.019 0.000 1.200 353 Y CB 1.997 40.467 38.460 0.017 0.000 1.247 353 Y HN 0.796 nan 8.280 nan 0.000 0.482 354 A N -0.032 122.918 122.820 0.216 0.000 2.583 354 A HA 0.734 5.049 4.320 -0.008 0.000 0.299 354 A C -0.064 177.580 177.584 0.101 0.000 1.258 354 A CA -0.131 51.983 52.037 0.129 0.000 0.682 354 A CB 0.859 19.919 19.000 0.100 0.000 1.332 354 A HN 0.559 nan 8.150 nan 0.000 0.485 355 S N -1.548 114.198 115.700 0.077 0.000 2.741 355 S HA 0.444 4.909 4.470 -0.008 0.000 0.245 355 S C -0.312 174.319 174.600 0.052 0.000 1.083 355 S CA 0.407 58.639 58.200 0.055 0.000 0.873 355 S CB 0.387 63.612 63.200 0.043 0.000 0.814 355 S HN 0.741 nan 8.310 nan 0.000 0.476 356 L N 1.609 122.870 121.223 0.063 0.000 2.588 356 L HA 0.553 4.888 4.340 -0.008 0.000 0.263 356 L C -2.164 174.755 176.870 0.081 0.000 0.935 356 L CA -0.493 54.384 54.840 0.062 0.000 0.891 356 L CB 1.495 43.584 42.059 0.051 0.000 1.318 356 L HN 0.110 nan 8.230 nan 0.000 0.409 357 I N 3.744 124.363 120.570 0.081 0.000 2.562 357 I HA 0.581 4.746 4.170 -0.008 0.000 0.301 357 I C -0.362 175.819 176.117 0.107 0.000 1.003 357 I CA -0.618 60.740 61.300 0.097 0.000 1.127 357 I CB 1.945 39.989 38.000 0.073 0.000 1.304 357 I HN 0.581 nan 8.210 nan 0.000 0.446 358 E N 3.046 123.339 120.200 0.155 0.000 2.458 358 E HA 0.332 4.677 4.350 -0.008 0.000 0.278 358 E C -1.316 175.388 176.600 0.174 0.000 1.004 358 E CA -0.519 55.985 56.400 0.173 0.000 0.823 358 E CB 2.608 32.437 29.700 0.215 0.000 1.396 358 E HN 0.596 nan 8.360 nan 0.000 0.463 359 E N 1.443 121.736 120.200 0.156 0.000 4.090 359 E HA 0.184 4.529 4.350 -0.008 0.000 0.235 359 E C -0.910 175.762 176.600 0.121 0.000 1.187 359 E CA -0.080 56.367 56.400 0.079 0.000 1.308 359 E CB 0.446 30.158 29.700 0.020 0.000 1.222 359 E HN 0.225 nan 8.360 nan 0.000 0.414 360 R N 1.229 121.890 120.500 0.269 0.000 2.537 360 R HA 0.072 4.407 4.340 -0.008 0.000 0.280 360 R C 0.185 176.580 176.300 0.159 0.000 1.058 360 R CA -0.018 56.212 56.100 0.218 0.000 1.057 360 R CB 0.521 30.973 30.300 0.254 0.000 0.973 360 R HN 0.074 nan 8.270 nan 0.000 0.438 361 K N 1.523 121.977 120.400 0.090 0.000 3.277 361 K HA 0.098 4.414 4.320 -0.008 0.000 0.280 361 K C -0.297 176.342 176.600 0.065 0.000 1.182 361 K CA -0.147 56.173 56.287 0.055 0.000 1.219 361 K CB -0.252 32.267 32.500 0.031 0.000 1.373 361 K HN 0.152 nan 8.250 nan 0.000 0.392 362 V N 1.255 121.235 119.914 0.109 0.000 2.557 362 V HA 0.166 4.281 4.120 -0.008 0.000 0.301 362 V C 1.660 177.791 176.094 0.062 0.000 1.026 362 V CA 1.219 63.580 62.300 0.101 0.000 1.137 362 V CB -0.263 31.663 31.823 0.172 0.000 0.917 362 V HN 0.870 nan 8.190 nan 0.000 0.484 363 G N 4.278 113.103 108.800 0.042 0.000 4.163 363 G HA2 -0.317 3.638 3.960 -0.008 0.000 0.300 363 G HA3 -0.317 3.638 3.960 -0.008 0.000 0.300 363 G C 0.783 175.692 174.900 0.016 0.000 1.488 363 G CA 0.830 45.944 45.100 0.024 0.000 1.052 363 G HN 0.746 nan 8.290 nan 0.000 0.687 364 E N -0.426 119.781 120.200 0.012 0.000 3.203 364 E HA 0.149 4.494 4.350 -0.008 0.000 0.200 364 E C -0.041 176.561 176.600 0.003 0.000 1.089 364 E CA 0.275 56.678 56.400 0.005 0.000 1.430 364 E CB 0.343 30.044 29.700 0.000 0.000 1.328 364 E HN 0.485 nan 8.360 nan 0.000 0.580 365 D N 1.289 121.688 120.400 -0.002 0.000 2.414 365 D HA 0.186 4.821 4.640 -0.008 0.000 0.251 365 D C -0.353 175.941 176.300 -0.011 0.000 1.252 365 D CA 0.172 54.166 54.000 -0.010 0.000 0.999 365 D CB 0.828 41.617 40.800 -0.019 0.000 1.093 365 D HN 0.020 nan 8.370 nan 0.000 0.515 366 K N 0.296 120.681 120.400 -0.025 0.000 2.221 366 K HA 0.517 4.832 4.320 -0.008 0.000 0.258 366 K C -0.328 176.220 176.600 -0.086 0.000 0.944 366 K CA -0.429 55.838 56.287 -0.034 0.000 0.823 366 K CB 1.881 34.367 32.500 -0.022 0.000 1.113 366 K HN 0.254 nan 8.250 nan 0.000 0.431 367 M N 1.749 121.255 119.600 -0.157 0.000 2.602 367 M HA 0.373 4.848 4.480 -0.008 0.000 0.312 367 M C -0.628 175.382 176.300 -0.484 0.000 1.181 367 M CA -1.277 53.832 55.300 -0.319 0.000 0.910 367 M CB 2.323 34.668 32.600 -0.426 0.000 1.723 367 M HN 0.171 nan 8.290 nan 0.000 0.459 368 V N 1.934 121.580 119.914 -0.447 0.000 2.509 368 V HA 0.448 4.563 4.120 -0.008 0.000 0.284 368 V C -0.846 174.934 176.094 -0.523 0.000 1.047 368 V CA -0.245 61.845 62.300 -0.350 0.000 0.952 368 V CB 0.827 32.554 31.823 -0.160 0.000 0.988 368 V HN 0.528 nan 8.190 nan 0.000 0.469 369 F N 2.642 122.600 119.950 0.013 0.000 2.538 369 F HA 0.666 5.189 4.527 -0.008 0.000 0.325 369 F C 0.204 176.017 175.800 0.022 0.000 1.066 369 F CA -0.895 57.114 58.000 0.015 0.000 0.946 369 F CB 2.140 41.150 39.000 0.016 0.000 1.199 369 F HN 0.115 nan 8.300 nan 0.000 0.473 370 V N 1.677 121.730 119.914 0.230 0.000 2.468 370 V HA 0.194 4.309 4.120 -0.008 0.000 0.256 370 V C -0.349 175.828 176.094 0.138 0.000 0.998 370 V CA -0.756 61.629 62.300 0.142 0.000 1.114 370 V CB -0.060 31.818 31.823 0.092 0.000 1.378 370 V HN 0.712 nan 8.190 nan 0.000 0.573 371 E N 1.332 121.617 120.200 0.142 0.000 2.390 371 E HA 0.452 4.797 4.350 -0.008 0.000 0.261 371 E C 1.199 177.856 176.600 0.094 0.000 1.076 371 E CA 0.279 56.747 56.400 0.113 0.000 0.905 371 E CB 0.747 30.494 29.700 0.080 0.000 0.984 371 E HN 0.700 nan 8.360 nan 0.000 0.427 372 G N 1.122 109.979 108.800 0.095 0.000 2.295 372 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.287 372 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.287 372 G C 0.396 175.338 174.900 0.071 0.000 1.055 372 G CA 0.114 45.256 45.100 0.070 0.000 0.922 372 G HN 0.725 nan 8.290 nan 0.000 0.503 373 A N -0.470 122.399 122.820 0.082 0.000 2.339 373 A HA 0.594 4.910 4.320 -0.008 0.000 0.272 373 A C 1.689 179.320 177.584 0.079 0.000 1.182 373 A CA 1.518 53.604 52.037 0.082 0.000 0.819 373 A CB 0.204 19.251 19.000 0.078 0.000 1.115 373 A HN 0.834 nan 8.150 nan 0.000 0.512 374 K N -0.164 120.292 120.400 0.093 0.000 2.103 374 K HA -0.055 4.260 4.320 -0.008 0.000 0.204 374 K C 0.598 177.240 176.600 0.071 0.000 1.052 374 K CA 1.133 57.479 56.287 0.098 0.000 0.945 374 K CB 0.003 32.593 32.500 0.150 0.000 0.722 374 K HN 0.676 nan 8.250 nan 0.000 0.443 375 N N 0.802 119.541 118.700 0.064 0.000 2.414 375 N HA 0.079 4.814 4.740 -0.008 0.000 0.256 375 N C -1.968 173.574 175.510 0.053 0.000 1.029 375 N CA -1.708 51.373 53.050 0.053 0.000 0.948 375 N CB 1.371 39.887 38.487 0.049 0.000 1.102 375 N HN -0.010 nan 8.380 nan 0.000 0.496 376 P HA -0.150 nan 4.420 nan 0.000 0.210 376 P C -0.208 177.127 177.300 0.059 0.000 1.191 376 P CA 1.314 64.439 63.100 0.042 0.000 0.917 376 P CB -0.133 31.581 31.700 0.022 0.000 0.778 377 K N 0.910 121.342 120.400 0.053 0.000 1.985 377 K HA 0.254 4.569 4.320 -0.008 0.000 0.234 377 K C -0.170 176.466 176.600 0.060 0.000 1.140 377 K CA 0.138 56.461 56.287 0.061 0.000 1.141 377 K CB -0.693 31.837 32.500 0.051 0.000 1.165 377 K HN -0.092 nan 8.250 nan 0.000 0.301 378 S N 3.720 119.466 115.700 0.076 0.000 2.277 378 S HA 0.301 4.766 4.470 -0.008 0.000 0.230 378 S C -0.794 173.854 174.600 0.080 0.000 0.893 378 S CA -0.951 57.288 58.200 0.065 0.000 1.044 378 S CB -0.046 63.188 63.200 0.057 0.000 1.252 378 S HN 0.651 nan 8.310 nan 0.000 0.393 379 I N 0.421 121.030 120.570 0.064 0.000 3.145 379 I HA 0.949 5.115 4.170 -0.008 0.000 0.313 379 I C -0.450 175.672 176.117 0.008 0.000 1.122 379 I CA -0.793 60.531 61.300 0.041 0.000 0.987 379 I CB 2.285 40.295 38.000 0.018 0.000 1.236 379 I HN 0.347 nan 8.210 nan 0.000 0.453 380 S N 1.942 117.632 115.700 -0.016 0.000 2.632 380 S HA 0.723 5.188 4.470 -0.008 0.000 0.289 380 S C -0.681 173.901 174.600 -0.031 0.000 1.115 380 S CA -0.641 57.554 58.200 -0.007 0.000 0.889 380 S CB 1.996 65.211 63.200 0.024 0.000 1.116 380 S HN 0.513 nan 8.310 nan 0.000 0.486 381 I N 1.749 122.311 120.570 -0.013 0.000 2.530 381 I HA 0.471 4.636 4.170 -0.008 0.000 0.297 381 I C -1.366 174.758 176.117 0.010 0.000 1.011 381 I CA -0.860 60.432 61.300 -0.014 0.000 1.107 381 I CB 1.757 39.749 38.000 -0.013 0.000 1.285 381 I HN 0.325 nan 8.210 nan 0.000 0.436 382 L N 7.232 128.467 121.223 0.020 0.000 2.316 382 L HA 0.557 4.892 4.340 -0.008 0.000 0.280 382 L C -0.881 176.000 176.870 0.019 0.000 1.006 382 L CA -0.181 54.680 54.840 0.036 0.000 0.836 382 L CB 0.922 43.026 42.059 0.075 0.000 1.221 382 L HN 0.324 nan 8.230 nan 0.000 0.418 383 I N 5.159 125.732 120.570 0.006 0.000 2.440 383 I HA 0.465 4.630 4.170 -0.008 0.000 0.294 383 I C 0.344 176.453 176.117 -0.013 0.000 0.995 383 I CA 0.101 61.395 61.300 -0.010 0.000 1.306 383 I CB 1.107 39.098 38.000 -0.015 0.000 1.407 383 I HN 0.498 nan 8.210 nan 0.000 0.501 384 R N 3.957 124.439 120.500 -0.029 0.000 2.684 384 R HA 0.224 4.559 4.340 -0.008 0.000 0.252 384 R C 0.986 177.259 176.300 -0.045 0.000 1.628 384 R CA -0.224 55.858 56.100 -0.029 0.000 1.622 384 R CB 0.947 31.234 30.300 -0.021 0.000 1.418 384 R HN 0.923 nan 8.270 nan 0.000 0.697 385 G N 0.150 108.925 108.800 -0.042 0.000 2.462 385 G HA2 -0.037 3.918 3.960 -0.008 0.000 0.220 385 G HA3 -0.037 3.918 3.960 -0.008 0.000 0.220 385 G C 1.038 175.913 174.900 -0.041 0.000 1.121 385 G CA 1.322 46.394 45.100 -0.047 0.000 0.758 385 G HN 0.700 nan 8.290 nan 0.000 0.559 386 G N -0.782 107.999 108.800 -0.032 0.000 3.597 386 G HA2 -0.161 3.794 3.960 -0.008 0.000 0.202 386 G HA3 -0.161 3.794 3.960 -0.008 0.000 0.202 386 G C 0.174 175.061 174.900 -0.021 0.000 1.702 386 G CA 0.085 45.169 45.100 -0.026 0.000 1.354 386 G HN 0.799 nan 8.290 nan 0.000 0.609 387 L N 2.981 124.192 121.223 -0.021 0.000 2.418 387 L HA 0.580 4.916 4.340 -0.008 0.000 0.265 387 L C 2.040 178.901 176.870 -0.016 0.000 1.143 387 L CA 0.854 55.684 54.840 -0.017 0.000 0.809 387 L CB 1.039 43.088 42.059 -0.016 0.000 1.124 387 L HN 0.734 nan 8.230 nan 0.000 0.456 388 E N 2.737 122.929 120.200 -0.013 0.000 2.273 388 E HA -0.262 4.083 4.350 -0.008 0.000 0.198 388 E C 1.456 178.049 176.600 -0.012 0.000 1.002 388 E CA 1.553 57.946 56.400 -0.012 0.000 0.828 388 E CB -0.148 29.546 29.700 -0.011 0.000 0.747 388 E HN 0.702 nan 8.360 nan 0.000 0.491 389 R N 0.549 121.041 120.500 -0.013 0.000 2.191 389 R HA 0.152 4.487 4.340 -0.008 0.000 0.196 389 R C 2.422 178.713 176.300 -0.015 0.000 0.991 389 R CA 0.138 56.230 56.100 -0.013 0.000 1.075 389 R CB -0.052 30.241 30.300 -0.011 0.000 1.040 389 R HN 0.305 nan 8.270 nan 0.000 0.526 390 L N 1.304 122.516 121.223 -0.017 0.000 2.079 390 L HA -0.133 4.203 4.340 -0.008 0.000 0.210 390 L C 2.221 179.077 176.870 -0.023 0.000 1.081 390 L CA 1.360 56.187 54.840 -0.021 0.000 0.752 390 L CB -0.264 41.781 42.059 -0.024 0.000 0.896 390 L HN 0.155 nan 8.230 nan 0.000 0.433 391 V N 0.068 119.969 119.914 -0.022 0.000 2.343 391 V HA -0.289 3.826 4.120 -0.008 0.000 0.247 391 V C 2.094 178.176 176.094 -0.019 0.000 1.051 391 V CA 2.385 64.671 62.300 -0.023 0.000 1.036 391 V CB -0.444 31.367 31.823 -0.020 0.000 0.654 391 V HN 0.549 nan 8.190 nan 0.000 0.451 392 D N -0.123 120.267 120.400 -0.016 0.000 2.104 392 D HA -0.218 4.417 4.640 -0.008 0.000 0.194 392 D C 2.064 178.356 176.300 -0.014 0.000 0.994 392 D CA 2.002 55.994 54.000 -0.014 0.000 0.830 392 D CB -0.117 40.677 40.800 -0.011 0.000 0.959 392 D HN 0.603 nan 8.370 nan 0.000 0.452 393 E N -0.375 119.816 120.200 -0.015 0.000 2.418 393 E HA -0.039 4.306 4.350 -0.008 0.000 0.197 393 E C 1.841 178.430 176.600 -0.018 0.000 1.026 393 E CA 0.510 56.901 56.400 -0.015 0.000 0.862 393 E CB 0.145 29.836 29.700 -0.015 0.000 0.799 393 E HN 0.119 nan 8.360 nan 0.000 0.518 394 T N 0.277 114.819 114.554 -0.021 0.000 2.904 394 T HA -0.144 4.201 4.350 -0.008 0.000 0.267 394 T C 1.721 176.409 174.700 -0.021 0.000 1.059 394 T CA 1.146 63.231 62.100 -0.025 0.000 1.137 394 T CB -0.037 68.812 68.868 -0.032 0.000 0.879 394 T HN 0.287 nan 8.240 nan 0.000 0.467 395 E N 0.773 120.962 120.200 -0.017 0.000 2.152 395 E HA -0.121 4.224 4.350 -0.008 0.000 0.192 395 E C 2.319 178.911 176.600 -0.013 0.000 0.983 395 E CA 0.735 57.126 56.400 -0.014 0.000 0.818 395 E CB 0.068 29.761 29.700 -0.012 0.000 0.758 395 E HN 0.220 nan 8.360 nan 0.000 0.467 396 R N 0.381 120.873 120.500 -0.013 0.000 2.061 396 R HA -0.045 4.290 4.340 -0.008 0.000 0.230 396 R C 2.328 178.619 176.300 -0.015 0.000 1.140 396 R CA 1.696 57.789 56.100 -0.012 0.000 0.940 396 R CB -0.601 29.692 30.300 -0.011 0.000 0.839 396 R HN 0.250 nan 8.270 nan 0.000 0.429 397 A N 0.475 123.284 122.820 -0.017 0.000 1.917 397 A HA -0.208 4.107 4.320 -0.008 0.000 0.219 397 A C 2.029 179.601 177.584 -0.020 0.000 1.182 397 A CA 1.610 53.635 52.037 -0.020 0.000 0.633 397 A CB -0.750 18.237 19.000 -0.022 0.000 0.819 397 A HN 0.325 nan 8.150 nan 0.000 0.448 398 L N -0.579 120.633 121.223 -0.018 0.000 2.093 398 L HA -0.093 4.242 4.340 -0.008 0.000 0.208 398 L C 2.531 179.390 176.870 -0.017 0.000 1.085 398 L CA 1.563 56.393 54.840 -0.017 0.000 0.755 398 L CB -0.564 41.486 42.059 -0.014 0.000 0.904 398 L HN 0.273 nan 8.230 nan 0.000 0.435 399 R N -0.133 120.357 120.500 -0.015 0.000 2.070 399 R HA -0.144 4.192 4.340 -0.008 0.000 0.233 399 R C 1.914 178.204 176.300 -0.017 0.000 1.137 399 R CA 1.715 57.806 56.100 -0.015 0.000 0.945 399 R CB -0.989 29.305 30.300 -0.011 0.000 0.845 399 R HN 0.423 nan 8.270 nan 0.000 0.430 400 D N 0.554 120.944 120.400 -0.018 0.000 2.117 400 D HA -0.092 4.543 4.640 -0.008 0.000 0.197 400 D C 1.831 178.115 176.300 -0.027 0.000 0.987 400 D CA 1.471 55.458 54.000 -0.020 0.000 0.829 400 D CB -0.316 40.472 40.800 -0.020 0.000 0.961 400 D HN 0.189 nan 8.370 nan 0.000 0.460 401 A N 0.863 123.666 122.820 -0.028 0.000 1.908 401 A HA -0.171 4.144 4.320 -0.008 0.000 0.218 401 A C 2.412 179.975 177.584 -0.035 0.000 1.181 401 A CA 1.163 53.179 52.037 -0.034 0.000 0.627 401 A CB -0.818 18.164 19.000 -0.031 0.000 0.818 401 A HN 0.209 nan 8.150 nan 0.000 0.445 402 L N -0.963 120.242 121.223 -0.029 0.000 1.988 402 L HA -0.082 4.254 4.340 -0.008 0.000 0.207 402 L C 2.944 179.794 176.870 -0.033 0.000 1.071 402 L CA 1.157 55.979 54.840 -0.030 0.000 0.744 402 L CB -1.331 40.713 42.059 -0.024 0.000 0.893 402 L HN 0.473 nan 8.230 nan 0.000 0.433 403 G N -0.453 108.330 108.800 -0.028 0.000 2.599 403 G HA2 -0.421 3.534 3.960 -0.008 0.000 0.219 403 G HA3 -0.421 3.534 3.960 -0.008 0.000 0.219 403 G C 1.663 176.544 174.900 -0.031 0.000 1.193 403 G CA 1.890 46.974 45.100 -0.027 0.000 0.778 403 G HN 0.383 nan 8.290 nan 0.000 0.589 404 T N 0.092 114.626 114.554 -0.034 0.000 2.665 404 T HA -0.179 4.167 4.350 -0.008 0.000 0.268 404 T C 2.457 177.126 174.700 -0.052 0.000 1.035 404 T CA 2.360 64.435 62.100 -0.041 0.000 1.151 404 T CB -0.416 68.424 68.868 -0.046 0.000 0.862 404 T HN 0.052 nan 8.240 nan 0.000 0.438 405 V N 2.021 121.901 119.914 -0.057 0.000 2.332 405 V HA -0.120 3.996 4.120 -0.008 0.000 0.248 405 V C 3.130 179.181 176.094 -0.072 0.000 1.055 405 V CA 1.912 64.171 62.300 -0.069 0.000 1.038 405 V CB -1.501 30.284 31.823 -0.064 0.000 0.651 405 V HN 0.680 nan 8.190 nan 0.000 0.450 406 A N -0.179 122.607 122.820 -0.057 0.000 1.969 406 A HA -0.224 4.092 4.320 -0.008 0.000 0.218 406 A C 1.951 179.504 177.584 -0.051 0.000 1.169 406 A CA 1.890 53.895 52.037 -0.055 0.000 0.635 406 A CB -0.541 18.432 19.000 -0.045 0.000 0.810 406 A HN 0.532 nan 8.150 nan 0.000 0.445 407 D N -0.267 120.107 120.400 -0.042 0.000 2.178 407 D HA -0.073 4.562 4.640 -0.008 0.000 0.202 407 D C 2.025 178.298 176.300 -0.045 0.000 0.974 407 D CA 1.211 55.194 54.000 -0.029 0.000 0.841 407 D CB -0.314 40.474 40.800 -0.020 0.000 0.953 407 D HN 0.237 nan 8.370 nan 0.000 0.478 408 V N 1.184 121.057 119.914 -0.068 0.000 2.343 408 V HA -0.220 3.895 4.120 -0.008 0.000 0.247 408 V C 2.442 178.464 176.094 -0.120 0.000 1.051 408 V CA 1.169 63.418 62.300 -0.084 0.000 1.036 408 V CB -0.392 31.370 31.823 -0.101 0.000 0.654 408 V HN 0.218 nan 8.190 nan 0.000 0.451 409 I N -0.345 120.128 120.570 -0.161 0.000 2.233 409 I HA -0.192 3.974 4.170 -0.008 0.000 0.243 409 I C 2.504 178.488 176.117 -0.221 0.000 1.093 409 I CA 1.435 62.563 61.300 -0.286 0.000 1.380 409 I CB -0.524 37.274 38.000 -0.337 0.000 1.067 409 I HN 0.238 nan 8.210 nan 0.000 0.413 410 K N 0.389 120.748 120.400 -0.068 0.000 2.211 410 K HA -0.230 4.085 4.320 -0.008 0.000 0.204 410 K C 1.432 178.058 176.600 0.042 0.000 1.047 410 K CA 1.859 58.174 56.287 0.047 0.000 0.935 410 K CB -0.127 32.416 32.500 0.072 0.000 0.728 410 K HN 0.358 nan 8.250 nan 0.000 0.452 411 D N -1.909 118.488 120.400 -0.005 0.000 2.628 411 D HA 0.041 4.676 4.640 -0.008 0.000 0.258 411 D C 1.013 177.308 176.300 -0.009 0.000 1.165 411 D CA 1.511 55.517 54.000 0.010 0.000 0.991 411 D CB 0.517 41.323 40.800 0.009 0.000 1.104 411 D HN 0.148 nan 8.370 nan 0.000 0.438 412 G N -0.288 108.490 108.800 -0.037 0.000 2.205 412 G HA2 -0.146 3.809 3.960 -0.008 0.000 0.180 412 G HA3 -0.146 3.809 3.960 -0.008 0.000 0.180 412 G C -0.054 174.846 174.900 -0.001 0.000 1.004 412 G CA -0.198 44.878 45.100 -0.040 0.000 0.670 412 G HN 0.341 nan 8.290 nan 0.000 0.496 413 R N 0.151 120.659 120.500 0.013 0.000 2.562 413 R HA 0.803 5.138 4.340 -0.008 0.000 0.298 413 R C -0.408 175.917 176.300 0.042 0.000 0.961 413 R CA 0.076 56.203 56.100 0.045 0.000 0.881 413 R CB 2.182 32.514 30.300 0.054 0.000 1.159 413 R HN 0.730 nan 8.270 nan 0.000 0.450 414 A N 3.697 126.564 122.820 0.079 0.000 2.488 414 A HA 0.521 4.837 4.320 -0.008 0.000 0.295 414 A C -0.869 176.785 177.584 0.117 0.000 1.045 414 A CA -0.770 51.299 52.037 0.053 0.000 0.703 414 A CB 1.281 20.274 19.000 -0.012 0.000 1.271 414 A HN 0.653 nan 8.150 nan 0.000 0.400 415 I N -0.331 120.261 120.570 0.037 0.000 3.023 415 I HA 0.902 5.068 4.170 -0.008 0.000 0.312 415 I C 0.230 176.199 176.117 -0.246 0.000 1.056 415 I CA -1.057 60.209 61.300 -0.057 0.000 1.033 415 I CB 1.398 39.499 38.000 0.168 0.000 1.233 415 I HN 0.861 nan 8.210 nan 0.000 0.462 416 A N 2.377 124.870 122.820 -0.545 0.000 2.409 416 A HA 0.657 4.972 4.320 -0.008 0.000 0.267 416 A C 0.456 178.020 177.584 -0.033 0.000 1.127 416 A CA 0.112 51.971 52.037 -0.297 0.000 0.795 416 A CB -0.468 18.388 19.000 -0.239 0.000 1.061 416 A HN 1.166 nan 8.150 nan 0.000 0.502 417 G N -0.038 108.725 108.800 -0.061 0.000 2.477 417 G HA2 0.569 4.525 3.960 -0.008 0.000 0.304 417 G HA3 0.569 4.525 3.960 -0.008 0.000 0.304 417 G C 0.686 175.610 174.900 0.040 0.000 1.175 417 G CA -0.084 45.018 45.100 0.003 0.000 0.907 417 G HN 1.981 nan 8.290 nan 0.000 0.509 418 G N -1.992 106.851 108.800 0.071 0.000 2.507 418 G HA2 0.392 4.347 3.960 -0.008 0.000 0.205 418 G HA3 0.392 4.347 3.960 -0.008 0.000 0.205 418 G C 1.010 175.989 174.900 0.131 0.000 0.996 418 G CA 0.870 46.025 45.100 0.091 0.000 0.776 418 G HN 2.409 nan 8.290 nan 0.000 0.532 419 G N -0.464 108.418 108.800 0.137 0.000 2.194 419 G HA2 0.107 4.063 3.960 -0.008 0.000 0.236 419 G HA3 0.107 4.063 3.960 -0.008 0.000 0.236 419 G C 1.702 176.688 174.900 0.143 0.000 0.987 419 G CA 1.339 46.523 45.100 0.140 0.000 0.635 419 G HN 1.898 nan 8.290 nan 0.000 0.520 420 A N 0.252 123.197 122.820 0.208 0.000 1.859 420 A HA 0.095 4.411 4.320 -0.008 0.000 0.217 420 A C 2.594 180.300 177.584 0.204 0.000 1.198 420 A CA 3.251 55.464 52.037 0.293 0.000 0.629 420 A CB -0.839 18.432 19.000 0.451 0.000 0.830 420 A HN 1.169 nan 8.150 nan 0.000 0.446 421 V N -0.133 119.914 119.914 0.222 0.000 2.594 421 V HA -0.217 3.899 4.120 -0.008 0.000 0.253 421 V C 2.331 178.475 176.094 0.085 0.000 1.069 421 V CA 2.224 64.625 62.300 0.169 0.000 1.082 421 V CB -1.059 30.869 31.823 0.176 0.000 0.680 421 V HN 0.544 nan 8.190 nan 0.000 0.469 422 E N 1.112 121.357 120.200 0.076 0.000 2.001 422 E HA -0.185 4.161 4.350 -0.008 0.000 0.195 422 E C 2.032 178.648 176.600 0.027 0.000 1.002 422 E CA 1.713 58.150 56.400 0.061 0.000 0.819 422 E CB -0.646 29.104 29.700 0.084 0.000 0.769 422 E HN 0.704 nan 8.360 nan 0.000 0.454 423 I N 0.406 120.959 120.570 -0.029 0.000 2.300 423 I HA -0.271 3.894 4.170 -0.008 0.000 0.252 423 I C 1.648 177.692 176.117 -0.123 0.000 1.119 423 I CA 1.633 62.866 61.300 -0.111 0.000 1.384 423 I CB -0.659 37.179 38.000 -0.270 0.000 1.062 423 I HN -0.030 nan 8.210 nan 0.000 0.426 424 E N 1.406 121.540 120.200 -0.110 0.000 2.015 424 E HA -0.101 4.245 4.350 -0.008 0.000 0.191 424 E C 2.424 179.022 176.600 -0.005 0.000 0.991 424 E CA 1.329 57.696 56.400 -0.055 0.000 0.802 424 E CB -0.394 29.299 29.700 -0.011 0.000 0.759 424 E HN 0.503 nan 8.360 nan 0.000 0.447 425 I N 1.414 121.997 120.570 0.021 0.000 2.399 425 I HA -0.246 3.919 4.170 -0.008 0.000 0.254 425 I C 2.231 178.385 176.117 0.061 0.000 1.146 425 I CA 0.952 62.277 61.300 0.042 0.000 1.412 425 I CB -1.478 36.558 38.000 0.059 0.000 1.076 425 I HN -0.056 nan 8.210 nan 0.000 0.432 426 A N 1.185 124.038 122.820 0.054 0.000 1.838 426 A HA -0.189 4.127 4.320 -0.008 0.000 0.215 426 A C 2.442 180.056 177.584 0.050 0.000 1.273 426 A CA 1.447 53.525 52.037 0.068 0.000 0.602 426 A CB -0.749 18.282 19.000 0.051 0.000 0.934 426 A HN 0.276 nan 8.150 nan 0.000 0.461 427 K N -0.469 119.944 120.400 0.022 0.000 2.049 427 K HA -0.303 4.012 4.320 -0.008 0.000 0.219 427 K C 2.179 178.801 176.600 0.035 0.000 1.056 427 K CA 2.259 58.560 56.287 0.022 0.000 0.946 427 K CB -0.212 32.291 32.500 0.005 0.000 0.723 427 K HN 0.265 nan 8.250 nan 0.000 0.453 428 K N 0.733 121.151 120.400 0.029 0.000 2.160 428 K HA -0.176 4.140 4.320 -0.008 0.000 0.206 428 K C 2.127 178.772 176.600 0.075 0.000 1.047 428 K CA 1.179 57.486 56.287 0.033 0.000 0.930 428 K CB -0.267 32.239 32.500 0.010 0.000 0.720 428 K HN 0.214 nan 8.250 nan 0.000 0.450 429 L N 1.227 122.504 121.223 0.089 0.000 2.072 429 L HA -0.061 4.275 4.340 -0.008 0.000 0.205 429 L C 2.329 179.274 176.870 0.125 0.000 1.079 429 L CA 1.425 56.347 54.840 0.138 0.000 0.752 429 L CB -0.354 41.767 42.059 0.105 0.000 0.906 429 L HN 0.065 nan 8.230 nan 0.000 0.436 430 R N -0.541 120.008 120.500 0.082 0.000 2.081 430 R HA -0.202 4.133 4.340 -0.008 0.000 0.235 430 R C 2.273 178.612 176.300 0.065 0.000 1.131 430 R CA 1.633 57.769 56.100 0.059 0.000 0.960 430 R CB -0.369 29.958 30.300 0.046 0.000 0.856 430 R HN 0.277 nan 8.270 nan 0.000 0.436 431 K N 0.122 120.569 120.400 0.078 0.000 2.209 431 K HA -0.187 4.129 4.320 -0.008 0.000 0.204 431 K C 1.827 178.510 176.600 0.138 0.000 1.048 431 K CA 1.176 57.511 56.287 0.080 0.000 0.940 431 K CB -0.030 32.505 32.500 0.059 0.000 0.729 431 K HN 0.309 nan 8.250 nan 0.000 0.451 432 Y N 0.256 120.557 120.300 0.001 0.000 2.130 432 Y HA -0.203 4.344 4.550 -0.005 0.000 0.287 432 Y C 2.141 178.044 175.900 0.006 0.000 1.124 432 Y CA 1.013 59.112 58.100 -0.001 0.000 1.118 432 Y CB -0.211 38.243 38.460 -0.010 0.000 0.994 432 Y HN 0.138 nan 8.280 nan 0.000 0.497 433 A N 1.445 124.175 122.820 -0.150 0.000 1.893 433 A HA -0.330 3.986 4.320 -0.008 0.000 0.222 433 A C -0.129 177.371 177.584 -0.141 0.000 1.309 433 A CA 2.860 54.747 52.037 -0.251 0.000 0.681 433 A CB -2.314 16.621 19.000 -0.108 0.000 0.842 433 A HN 0.480 nan 8.150 nan 0.000 0.468 434 P HA -0.292 nan 4.420 nan 0.000 0.222 434 P C 1.558 178.854 177.300 -0.006 0.000 1.155 434 P CA 2.291 65.385 63.100 -0.010 0.000 0.890 434 P CB -0.262 31.449 31.700 0.018 0.000 0.790 435 Q N -0.778 119.035 119.800 0.023 0.000 2.354 435 Q HA -0.027 4.308 4.340 -0.008 0.000 0.203 435 Q C 1.919 177.933 176.000 0.024 0.000 0.933 435 Q CA 1.041 56.874 55.803 0.050 0.000 0.901 435 Q CB -1.070 27.739 28.738 0.118 0.000 1.007 435 Q HN 0.235 nan 8.270 nan 0.000 0.495 436 V N -0.900 118.963 119.914 -0.084 0.000 2.282 436 V HA 0.072 4.187 4.120 -0.008 0.000 0.249 436 V C 1.037 177.099 176.094 -0.054 0.000 1.057 436 V CA 1.625 63.846 62.300 -0.131 0.000 1.032 436 V CB -1.067 30.519 31.823 -0.395 0.000 0.645 436 V HN 0.571 nan 8.190 nan 0.000 0.447 437 G N -2.502 106.266 108.800 -0.053 0.000 2.343 437 G HA2 0.451 4.407 3.960 -0.008 0.000 0.289 437 G HA3 0.451 4.407 3.960 -0.008 0.000 0.289 437 G C 0.118 175.003 174.900 -0.025 0.000 1.295 437 G CA -0.260 44.825 45.100 -0.026 0.000 0.869 437 G HN 0.783 nan 8.290 nan 0.000 0.522 438 G N -0.094 108.697 108.800 -0.014 0.000 2.813 438 G HA2 0.007 3.962 3.960 -0.008 0.000 0.208 438 G HA3 0.007 3.962 3.960 -0.008 0.000 0.208 438 G C 1.464 176.356 174.900 -0.013 0.000 1.395 438 G CA 1.634 46.728 45.100 -0.011 0.000 0.849 438 G HN 0.709 nan 8.290 nan 0.000 0.617 439 K N 0.433 120.827 120.400 -0.010 0.000 2.031 439 K HA -0.028 4.287 4.320 -0.008 0.000 0.205 439 K C 2.487 179.077 176.600 -0.017 0.000 1.049 439 K CA 1.138 57.419 56.287 -0.010 0.000 0.939 439 K CB -0.195 32.302 32.500 -0.005 0.000 0.717 439 K HN 0.408 nan 8.250 nan 0.000 0.438 440 E N 1.069 121.257 120.200 -0.021 0.000 2.233 440 E HA -0.307 4.039 4.350 -0.008 0.000 0.199 440 E C 2.120 178.696 176.600 -0.040 0.000 1.004 440 E CA 1.187 57.570 56.400 -0.028 0.000 0.819 440 E CB -0.088 29.595 29.700 -0.030 0.000 0.738 440 E HN 0.354 nan 8.360 nan 0.000 0.478 441 Q N 0.967 120.737 119.800 -0.050 0.000 2.030 441 Q HA -0.212 4.124 4.340 -0.008 0.000 0.204 441 Q C 2.323 178.308 176.000 -0.025 0.000 0.986 441 Q CA 1.398 57.162 55.803 -0.064 0.000 0.843 441 Q CB -0.134 28.574 28.738 -0.051 0.000 0.904 441 Q HN 0.316 nan 8.270 nan 0.000 0.420 442 L N 0.299 121.518 121.223 -0.006 0.000 2.081 442 L HA -0.244 4.092 4.340 -0.008 0.000 0.212 442 L C 2.618 179.516 176.870 0.047 0.000 1.080 442 L CA 1.081 55.931 54.840 0.017 0.000 0.754 442 L CB -0.763 41.303 42.059 0.012 0.000 0.893 442 L HN 0.351 nan 8.230 nan 0.000 0.433 443 A N -0.078 122.766 122.820 0.039 0.000 1.865 443 A HA -0.159 4.156 4.320 -0.008 0.000 0.217 443 A C 2.329 180.065 177.584 0.254 0.000 1.191 443 A CA 2.050 54.145 52.037 0.095 0.000 0.623 443 A CB -0.878 18.124 19.000 0.004 0.000 0.826 443 A HN 0.195 nan 8.150 nan 0.000 0.444 444 V N 0.238 120.235 119.914 0.139 0.000 2.295 444 V HA -0.281 3.835 4.120 -0.008 0.000 0.246 444 V C 2.358 178.528 176.094 0.126 0.000 1.049 444 V CA 2.239 64.608 62.300 0.113 0.000 1.024 444 V CB -1.119 30.647 31.823 -0.094 0.000 0.648 444 V HN 0.630 nan 8.190 nan 0.000 0.447 445 E N 0.501 120.743 120.200 0.070 0.000 2.130 445 E HA -0.250 4.096 4.350 -0.008 0.000 0.196 445 E C 2.308 178.970 176.600 0.103 0.000 0.998 445 E CA 1.402 57.843 56.400 0.068 0.000 0.806 445 E CB -0.340 29.383 29.700 0.038 0.000 0.738 445 E HN 0.631 nan 8.360 nan 0.000 0.459 446 A N 1.097 123.998 122.820 0.135 0.000 1.845 446 A HA -0.226 4.089 4.320 -0.008 0.000 0.215 446 A C 2.043 179.712 177.584 0.142 0.000 1.195 446 A CA 1.448 53.569 52.037 0.139 0.000 0.616 446 A CB -1.031 18.083 19.000 0.191 0.000 0.832 446 A HN 0.356 nan 8.150 nan 0.000 0.443 447 Y N 0.838 121.184 120.300 0.077 0.000 2.173 447 Y HA -0.304 4.240 4.550 -0.009 0.000 0.282 447 Y C 2.655 178.544 175.900 -0.018 0.000 1.192 447 Y CA 1.432 59.473 58.100 -0.098 0.000 1.176 447 Y CB -0.593 37.831 38.460 -0.060 0.000 0.969 447 Y HN 0.331 nan 8.280 nan 0.000 0.519 448 A N 0.100 123.093 122.820 0.287 0.000 1.855 448 A HA -0.192 4.123 4.320 -0.008 0.000 0.215 448 A C 2.214 179.870 177.584 0.120 0.000 1.191 448 A CA 1.632 53.796 52.037 0.212 0.000 0.613 448 A CB -0.804 18.281 19.000 0.143 0.000 0.829 448 A HN 0.586 nan 8.150 nan 0.000 0.442 449 N N 0.615 119.358 118.700 0.070 0.000 2.069 449 N HA -0.187 4.548 4.740 -0.008 0.000 0.191 449 N C 1.960 177.463 175.510 -0.012 0.000 1.031 449 N CA 1.628 54.695 53.050 0.028 0.000 0.852 449 N CB -0.522 37.975 38.487 0.016 0.000 1.018 449 N HN 0.474 nan 8.380 nan 0.000 0.423 450 A N 1.598 124.372 122.820 -0.077 0.000 1.940 450 A HA -0.110 4.205 4.320 -0.008 0.000 0.219 450 A C 2.356 179.848 177.584 -0.153 0.000 1.176 450 A CA 0.962 52.876 52.037 -0.205 0.000 0.631 450 A CB -0.772 17.971 19.000 -0.428 0.000 0.814 450 A HN 0.281 nan 8.150 nan 0.000 0.446 451 L N -0.704 120.531 121.223 0.019 0.000 2.093 451 L HA -0.168 4.167 4.340 -0.008 0.000 0.208 451 L C 2.492 179.464 176.870 0.169 0.000 1.085 451 L CA 1.612 56.632 54.840 0.301 0.000 0.755 451 L CB -0.288 42.020 42.059 0.415 0.000 0.904 451 L HN 0.506 nan 8.230 nan 0.000 0.435 452 E N -0.990 119.266 120.200 0.094 0.000 2.152 452 E HA -0.158 4.187 4.350 -0.008 0.000 0.192 452 E C 2.182 178.809 176.600 0.046 0.000 0.983 452 E CA 1.075 57.516 56.400 0.067 0.000 0.818 452 E CB 0.020 29.749 29.700 0.048 0.000 0.758 452 E HN 0.395 nan 8.360 nan 0.000 0.467 453 S N 1.313 117.021 115.700 0.013 0.000 2.392 453 S HA -0.193 4.272 4.470 -0.008 0.000 0.232 453 S C 1.884 176.471 174.600 -0.020 0.000 1.041 453 S CA 0.804 58.992 58.200 -0.020 0.000 1.026 453 S CB -0.239 62.919 63.200 -0.069 0.000 0.845 453 S HN 0.142 nan 8.310 nan 0.000 0.465 454 L N 2.001 123.227 121.223 0.006 0.000 1.990 454 L HA -0.126 4.210 4.340 -0.008 0.000 0.213 454 L C 2.445 179.337 176.870 0.036 0.000 1.072 454 L CA 1.932 56.764 54.840 -0.013 0.000 0.755 454 L CB -0.801 41.327 42.059 0.115 0.000 0.889 454 L HN 0.365 nan 8.230 nan 0.000 0.432 455 V N -4.444 115.527 119.914 0.096 0.000 2.667 455 V HA -0.124 3.992 4.120 -0.008 0.000 0.252 455 V C 2.255 178.415 176.094 0.110 0.000 1.065 455 V CA 1.712 64.090 62.300 0.131 0.000 1.083 455 V CB -0.767 31.125 31.823 0.115 0.000 0.692 455 V HN 0.422 nan 8.190 nan 0.000 0.468 456 S N 1.104 116.845 115.700 0.069 0.000 2.355 456 S HA 0.011 4.476 4.470 -0.008 0.000 0.222 456 S C 1.878 176.516 174.600 0.062 0.000 1.031 456 S CA 1.930 60.167 58.200 0.061 0.000 0.993 456 S CB -0.482 62.737 63.200 0.032 0.000 0.859 456 S HN 0.633 nan 8.310 nan 0.000 0.453 457 I N 1.440 122.028 120.570 0.030 0.000 2.194 457 I HA -0.239 3.926 4.170 -0.008 0.000 0.246 457 I C 2.363 178.549 176.117 0.115 0.000 1.093 457 I CA 1.186 62.499 61.300 0.023 0.000 1.355 457 I CB -0.397 37.552 38.000 -0.085 0.000 1.046 457 I HN 0.241 nan 8.210 nan 0.000 0.413 458 L N 0.522 121.863 121.223 0.197 0.000 2.017 458 L HA -0.246 4.090 4.340 -0.008 0.000 0.208 458 L C 2.550 179.518 176.870 0.164 0.000 1.073 458 L CA 1.401 56.399 54.840 0.262 0.000 0.745 458 L CB -0.142 42.096 42.059 0.298 0.000 0.894 458 L HN 0.145 nan 8.230 nan 0.000 0.432 459 I N -0.043 120.618 120.570 0.152 0.000 2.142 459 I HA -0.289 3.876 4.170 -0.008 0.000 0.240 459 I C 2.399 178.593 176.117 0.127 0.000 1.078 459 I CA 1.442 62.846 61.300 0.173 0.000 1.343 459 I CB -1.503 36.597 38.000 0.166 0.000 1.046 459 I HN 0.364 nan 8.210 nan 0.000 0.405 460 E N 1.246 121.496 120.200 0.083 0.000 2.082 460 E HA -0.297 4.048 4.350 -0.008 0.000 0.215 460 E C 1.817 178.412 176.600 -0.009 0.000 1.048 460 E CA 2.118 58.538 56.400 0.033 0.000 0.869 460 E CB -0.489 29.225 29.700 0.024 0.000 0.773 460 E HN 0.619 nan 8.360 nan 0.000 0.466 461 N N 0.149 118.856 118.700 0.011 0.000 2.430 461 N HA -0.131 4.604 4.740 -0.008 0.000 0.186 461 N C 1.560 177.020 175.510 -0.083 0.000 1.032 461 N CA 0.378 53.416 53.050 -0.020 0.000 0.893 461 N CB -0.047 38.456 38.487 0.026 0.000 0.957 461 N HN 0.140 nan 8.380 nan 0.000 0.442 462 A N 0.483 123.254 122.820 -0.082 0.000 2.072 462 A HA 0.289 4.604 4.320 -0.008 0.000 0.216 462 A C 1.693 178.950 177.584 -0.545 0.000 1.156 462 A CA 0.971 52.897 52.037 -0.186 0.000 0.701 462 A CB -0.061 18.993 19.000 0.089 0.000 0.816 462 A HN 0.311 nan 8.150 nan 0.000 0.458 463 G N -2.429 106.100 108.800 -0.452 0.000 2.131 463 G HA2 -0.149 3.806 3.960 -0.008 0.000 0.201 463 G HA3 -0.149 3.806 3.960 -0.008 0.000 0.201 463 G C -0.195 174.323 174.900 -0.638 0.000 1.000 463 G CA 0.042 44.819 45.100 -0.540 0.000 0.680 463 G HN 0.326 nan 8.290 nan 0.000 0.514 464 F N 0.268 120.214 119.950 -0.007 0.000 2.575 464 F HA 0.580 5.102 4.527 -0.008 0.000 0.330 464 F C 0.351 176.157 175.800 0.009 0.000 1.056 464 F CA -1.896 56.106 58.000 0.003 0.000 0.964 464 F CB 1.016 40.022 39.000 0.010 0.000 1.258 464 F HN -0.049 nan 8.300 nan 0.000 0.484 465 D N 4.156 124.690 120.400 0.223 0.000 2.363 465 D HA 0.045 4.680 4.640 -0.008 0.000 0.263 465 D C -1.441 174.928 176.300 0.116 0.000 1.258 465 D CA -1.482 52.592 54.000 0.122 0.000 0.907 465 D CB 1.189 42.044 40.800 0.091 0.000 1.107 465 D HN 0.169 nan 8.370 nan 0.000 0.495 466 P HA -0.206 nan 4.420 nan 0.000 0.215 466 P C 1.801 179.139 177.300 0.064 0.000 1.157 466 P CA 0.777 63.925 63.100 0.080 0.000 0.874 466 P CB 0.415 32.148 31.700 0.055 0.000 0.790 467 I N 0.576 121.176 120.570 0.050 0.000 2.179 467 I HA -0.181 3.984 4.170 -0.008 0.000 0.242 467 I C 2.066 178.209 176.117 0.044 0.000 1.088 467 I CA 1.659 62.983 61.300 0.040 0.000 1.357 467 I CB -1.797 36.220 38.000 0.029 0.000 1.051 467 I HN -0.035 nan 8.210 nan 0.000 0.409 468 D N 1.284 121.712 120.400 0.047 0.000 2.137 468 D HA -0.196 4.439 4.640 -0.008 0.000 0.189 468 D C 2.422 178.747 176.300 0.041 0.000 0.998 468 D CA 1.342 55.368 54.000 0.043 0.000 0.839 468 D CB -0.530 40.299 40.800 0.047 0.000 0.962 468 D HN 0.256 nan 8.370 nan 0.000 0.446 469 L N 0.248 121.499 121.223 0.046 0.000 2.083 469 L HA -0.100 4.235 4.340 -0.008 0.000 0.209 469 L C 2.657 179.561 176.870 0.057 0.000 1.083 469 L CA 0.468 55.331 54.840 0.038 0.000 0.752 469 L CB -0.382 41.694 42.059 0.029 0.000 0.899 469 L HN 0.098 nan 8.230 nan 0.000 0.433 470 L N -0.653 120.608 121.223 0.063 0.000 2.012 470 L HA -0.264 4.071 4.340 -0.008 0.000 0.210 470 L C 2.767 179.673 176.870 0.060 0.000 1.073 470 L CA 1.369 56.247 54.840 0.065 0.000 0.748 470 L CB -0.044 42.049 42.059 0.056 0.000 0.891 470 L HN 0.287 nan 8.230 nan 0.000 0.431 471 M N -0.402 119.227 119.600 0.049 0.000 2.099 471 M HA -0.243 4.232 4.480 -0.008 0.000 0.262 471 M C 2.197 178.528 176.300 0.051 0.000 1.067 471 M CA 1.579 56.906 55.300 0.045 0.000 1.124 471 M CB -1.224 31.397 32.600 0.034 0.000 1.353 471 M HN 0.182 nan 8.290 nan 0.000 0.410 472 K N 0.122 120.551 120.400 0.048 0.000 2.211 472 K HA -0.167 4.148 4.320 -0.008 0.000 0.204 472 K C 1.950 178.594 176.600 0.074 0.000 1.047 472 K CA 0.890 57.205 56.287 0.048 0.000 0.935 472 K CB 0.033 32.553 32.500 0.034 0.000 0.728 472 K HN 0.205 nan 8.250 nan 0.000 0.452 473 L N 1.664 122.947 121.223 0.100 0.000 2.130 473 L HA -0.056 4.279 4.340 -0.008 0.000 0.200 473 L C 2.045 179.049 176.870 0.223 0.000 1.075 473 L CA 1.513 56.455 54.840 0.170 0.000 0.768 473 L CB -0.877 41.287 42.059 0.175 0.000 0.933 473 L HN 0.225 nan 8.230 nan 0.000 0.451 474 R N -0.616 119.968 120.500 0.140 0.000 2.341 474 R HA -0.099 4.236 4.340 -0.008 0.000 0.213 474 R C 2.011 178.380 176.300 0.114 0.000 1.082 474 R CA 1.292 57.456 56.100 0.106 0.000 1.017 474 R CB -0.555 29.770 30.300 0.043 0.000 0.860 474 R HN 0.326 nan 8.270 nan 0.000 0.473 475 S N 0.185 115.944 115.700 0.099 0.000 2.404 475 S HA -0.076 4.390 4.470 -0.008 0.000 0.223 475 S C 1.750 176.376 174.600 0.043 0.000 1.040 475 S CA 0.990 59.226 58.200 0.059 0.000 0.957 475 S CB -0.039 63.186 63.200 0.040 0.000 0.826 475 S HN 0.398 nan 8.310 nan 0.000 0.491 476 T N 0.136 114.719 114.554 0.049 0.000 3.227 476 T HA 0.047 4.392 4.350 -0.008 0.000 0.257 476 T C 0.344 174.943 174.700 -0.168 0.000 1.162 476 T CA 0.565 62.634 62.100 -0.052 0.000 1.051 476 T CB -0.465 68.392 68.868 -0.018 0.000 0.953 476 T HN 0.487 nan 8.240 nan 0.000 0.535 477 H N 0.088 119.122 119.070 -0.059 0.000 2.487 477 H HA 0.309 4.861 4.556 -0.008 0.000 0.290 477 H C 1.646 176.930 175.328 -0.073 0.000 1.081 477 H CA -0.200 55.807 56.048 -0.068 0.000 1.116 477 H CB 0.530 30.285 29.762 -0.013 0.000 1.560 477 H HN 0.231 nan 8.280 nan 0.000 0.548 478 E N 0.302 120.492 120.200 -0.017 0.000 2.051 478 E HA -0.028 4.317 4.350 -0.008 0.000 0.189 478 E C 0.239 176.797 176.600 -0.070 0.000 0.979 478 E CA 0.365 56.750 56.400 -0.026 0.000 0.803 478 E CB -0.094 29.588 29.700 -0.029 0.000 0.761 478 E HN 0.376 nan 8.360 nan 0.000 0.451 479 N N 3.142 121.763 118.700 -0.131 0.000 2.411 479 N HA -0.085 4.650 4.740 -0.008 0.000 0.282 479 N C 0.923 176.333 175.510 -0.166 0.000 1.322 479 N CA 0.236 53.190 53.050 -0.160 0.000 0.943 479 N CB 0.860 39.207 38.487 -0.232 0.000 1.266 479 N HN 0.109 nan 8.380 nan 0.000 0.486 480 E N 2.579 122.708 120.200 -0.117 0.000 2.301 480 E HA -0.213 4.133 4.350 -0.008 0.000 0.202 480 E C 0.035 176.544 176.600 -0.150 0.000 1.017 480 E CA 1.394 57.725 56.400 -0.114 0.000 0.831 480 E CB -0.149 29.496 29.700 -0.091 0.000 0.742 480 E HN 0.589 nan 8.360 nan 0.000 0.491 481 N N -0.452 118.152 118.700 -0.161 0.000 2.322 481 N HA 0.076 4.812 4.740 -0.008 0.000 0.216 481 N C -0.123 175.277 175.510 -0.183 0.000 1.144 481 N CA -0.016 52.941 53.050 -0.156 0.000 0.830 481 N CB 0.282 38.703 38.487 -0.111 0.000 1.034 481 N HN 0.097 nan 8.380 nan 0.000 0.484 482 N N 0.305 118.844 118.700 -0.267 0.000 2.159 482 N HA -0.019 4.716 4.740 -0.008 0.000 0.217 482 N C 1.184 176.612 175.510 -0.136 0.000 1.223 482 N CA -0.146 52.701 53.050 -0.339 0.000 0.896 482 N CB 0.442 38.362 38.487 -0.945 0.000 1.064 482 N HN 0.236 nan 8.380 nan 0.000 0.518 483 K N 0.685 120.982 120.400 -0.172 0.000 2.108 483 K HA -0.265 4.050 4.320 -0.008 0.000 0.219 483 K C 0.654 177.339 176.600 0.142 0.000 1.054 483 K CA 1.793 58.004 56.287 -0.127 0.000 0.945 483 K CB -0.779 31.407 32.500 -0.525 0.000 0.728 483 K HN 0.368 nan 8.250 nan 0.000 0.462 484 W N 0.099 121.528 121.300 0.215 0.000 3.216 484 W HA 0.099 4.754 4.660 -0.008 0.000 0.247 484 W C -0.093 176.592 176.519 0.276 0.000 1.326 484 W CA -1.328 56.167 57.345 0.250 0.000 1.564 484 W CB -0.106 29.485 29.460 0.218 0.000 1.113 484 W HN 0.022 nan 8.180 nan 0.000 0.722 485 Y N 1.198 121.659 120.300 0.268 0.000 2.359 485 Y HA 0.407 4.952 4.550 -0.008 0.000 0.330 485 Y C 0.899 176.976 175.900 0.294 0.000 1.143 485 Y CA 0.259 58.449 58.100 0.149 0.000 1.318 485 Y CB 0.703 39.074 38.460 -0.149 0.000 1.234 485 Y HN -0.104 nan 8.280 nan 0.000 0.522 486 G N 2.462 111.423 108.800 0.268 0.000 3.058 486 G HA2 0.611 4.566 3.960 -0.008 0.000 0.282 486 G HA3 0.611 4.566 3.960 -0.008 0.000 0.282 486 G C -1.574 173.418 174.900 0.154 0.000 1.248 486 G CA -0.905 44.340 45.100 0.242 0.000 0.822 486 G HN 0.441 nan 8.290 nan 0.000 0.579 487 I N 1.312 121.955 120.570 0.122 0.000 2.390 487 I HA 0.191 4.356 4.170 -0.008 0.000 0.283 487 I C -1.012 175.147 176.117 0.070 0.000 1.016 487 I CA -0.525 60.823 61.300 0.079 0.000 1.151 487 I CB 1.680 39.725 38.000 0.075 0.000 1.293 487 I HN 0.417 nan 8.210 nan 0.000 0.458 488 D N 6.979 127.406 120.400 0.044 0.000 2.426 488 D HA -0.007 4.629 4.640 -0.008 0.000 0.261 488 D C 0.680 177.064 176.300 0.140 0.000 1.245 488 D CA -0.058 53.992 54.000 0.083 0.000 0.917 488 D CB 0.840 41.669 40.800 0.048 0.000 1.123 488 D HN 0.280 nan 8.370 nan 0.000 0.508 489 L N 4.644 126.009 121.223 0.236 0.000 2.855 489 L HA -0.022 4.313 4.340 -0.008 0.000 0.257 489 L C -0.038 176.973 176.870 0.234 0.000 1.206 489 L CA 0.693 55.689 54.840 0.260 0.000 1.042 489 L CB -1.758 40.392 42.059 0.152 0.000 1.321 489 L HN 0.642 nan 8.230 nan 0.000 0.417 490 Y N -1.494 118.908 120.300 0.169 0.000 2.460 490 Y HA 0.264 4.809 4.550 -0.008 0.000 0.276 490 Y C 1.948 177.939 175.900 0.152 0.000 1.119 490 Y CA 0.361 58.563 58.100 0.169 0.000 1.181 490 Y CB 0.254 38.762 38.460 0.080 0.000 1.304 490 Y HN 0.098 nan 8.280 nan 0.000 0.536 491 A N -0.338 122.598 122.820 0.194 0.000 2.259 491 A HA 0.511 4.826 4.320 -0.008 0.000 0.213 491 A C 1.461 178.957 177.584 -0.145 0.000 1.209 491 A CA 0.534 52.606 52.037 0.059 0.000 0.910 491 A CB -0.414 18.608 19.000 0.037 0.000 0.946 491 A HN 0.541 nan 8.150 nan 0.000 0.497 492 G N -0.293 108.276 108.800 -0.384 0.000 2.462 492 G HA2 -0.079 3.876 3.960 -0.008 0.000 0.283 492 G HA3 -0.079 3.876 3.960 -0.008 0.000 0.283 492 G C -0.352 174.330 174.900 -0.364 0.000 1.043 492 G CA 0.673 45.281 45.100 -0.820 0.000 1.300 492 G HN 1.057 nan 8.290 nan 0.000 0.518 493 Q N 0.094 119.773 119.800 -0.201 0.000 2.646 493 Q HA 0.362 4.697 4.340 -0.008 0.000 0.260 493 Q C -3.082 172.907 176.000 -0.018 0.000 0.975 493 Q CA -1.493 54.259 55.803 -0.086 0.000 0.936 493 Q CB 1.899 30.603 28.738 -0.057 0.000 1.591 493 Q HN 0.175 nan 8.270 nan 0.000 0.412 494 P HA 0.097 nan 4.420 nan 0.000 0.267 494 P C -1.103 176.246 177.300 0.081 0.000 1.209 494 P CA 0.045 63.217 63.100 0.120 0.000 0.763 494 P CB 0.609 32.431 31.700 0.203 0.000 0.816 495 V N -0.155 119.707 119.914 -0.087 0.000 3.182 495 V HA 0.564 4.680 4.120 -0.008 0.000 0.308 495 V C -0.772 174.838 176.094 -0.806 0.000 1.240 495 V CA -1.084 60.986 62.300 -0.384 0.000 1.063 495 V CB 2.211 33.922 31.823 -0.186 0.000 1.076 495 V HN 0.234 nan 8.190 nan 0.000 0.446 496 D N 1.916 121.747 120.400 -0.949 0.000 2.344 496 D HA 0.242 4.877 4.640 -0.008 0.000 0.253 496 D C 1.096 177.295 176.300 -0.169 0.000 1.255 496 D CA -0.213 53.398 54.000 -0.649 0.000 0.894 496 D CB 1.248 41.843 40.800 -0.342 0.000 1.067 496 D HN 0.526 nan 8.370 nan 0.000 0.492 497 M N 2.971 122.553 119.600 -0.030 0.000 2.065 497 M HA -0.169 4.306 4.480 -0.008 0.000 0.259 497 M C 2.086 178.390 176.300 0.008 0.000 1.069 497 M CA 1.053 56.358 55.300 0.008 0.000 1.110 497 M CB -1.006 31.630 32.600 0.060 0.000 1.328 497 M HN 0.634 nan 8.290 nan 0.000 0.405 498 W N 2.028 123.256 121.300 -0.119 0.000 2.301 498 W HA -0.254 4.401 4.660 -0.008 0.000 0.325 498 W C 1.141 177.586 176.519 -0.122 0.000 1.250 498 W CA 1.667 58.885 57.345 -0.211 0.000 1.261 498 W CB -0.734 28.529 29.460 -0.329 0.000 1.157 498 W HN 0.365 nan 8.180 nan 0.000 0.473 499 Q N 0.286 120.244 119.800 0.264 0.000 2.319 499 Q HA -0.048 4.287 4.340 -0.008 0.000 0.217 499 Q C 0.628 176.633 176.000 0.008 0.000 0.924 499 Q CA 0.622 56.516 55.803 0.152 0.000 0.964 499 Q CB -0.238 28.589 28.738 0.147 0.000 1.025 499 Q HN 0.227 nan 8.270 nan 0.000 0.465 500 K N -1.193 119.169 120.400 -0.063 0.000 2.625 500 K HA 0.136 4.451 4.320 -0.008 0.000 0.190 500 K C -0.005 176.510 176.600 -0.141 0.000 1.174 500 K CA 0.155 56.387 56.287 -0.091 0.000 1.103 500 K CB 1.532 33.982 32.500 -0.083 0.000 0.900 500 K HN 0.253 nan 8.250 nan 0.000 0.540 501 G N 1.638 110.312 108.800 -0.209 0.000 2.385 501 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.294 501 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.294 501 G C -0.317 174.431 174.900 -0.253 0.000 1.070 501 G CA 0.053 44.998 45.100 -0.258 0.000 1.172 501 G HN 0.115 nan 8.290 nan 0.000 0.516 502 V N 1.484 121.210 119.914 -0.313 0.000 2.558 502 V HA 0.492 4.607 4.120 -0.008 0.000 0.261 502 V C -0.141 175.756 176.094 -0.329 0.000 0.958 502 V CA -0.571 61.580 62.300 -0.249 0.000 0.852 502 V CB 0.707 32.440 31.823 -0.150 0.000 1.067 502 V HN 0.435 nan 8.190 nan 0.000 0.468 503 I N 1.952 122.292 120.570 -0.383 0.000 2.846 503 I HA 0.676 4.841 4.170 -0.008 0.000 0.307 503 I C 0.030 175.993 176.117 -0.257 0.000 1.053 503 I CA -0.468 60.581 61.300 -0.420 0.000 1.050 503 I CB 2.209 39.795 38.000 -0.689 0.000 1.239 503 I HN 0.390 nan 8.210 nan 0.000 0.439 504 E N 2.926 123.007 120.200 -0.198 0.000 2.383 504 E HA 0.387 4.733 4.350 -0.008 0.000 0.275 504 E C -2.634 173.912 176.600 -0.090 0.000 0.918 504 E CA -2.104 54.221 56.400 -0.125 0.000 0.764 504 E CB 1.910 31.558 29.700 -0.086 0.000 1.252 504 E HN 0.191 nan 8.360 nan 0.000 0.449 505 P HA -0.063 nan 4.420 nan 0.000 0.256 505 P C 0.103 177.394 177.300 -0.016 0.000 1.189 505 P CA 0.433 63.508 63.100 -0.042 0.000 0.808 505 P CB 0.212 31.889 31.700 -0.039 0.000 0.793 506 A N 3.835 126.659 122.820 0.005 0.000 2.245 506 A HA -0.183 4.132 4.320 -0.008 0.000 0.217 506 A C 1.686 179.286 177.584 0.026 0.000 1.171 506 A CA 1.263 53.320 52.037 0.034 0.000 0.688 506 A CB -0.958 18.082 19.000 0.068 0.000 0.781 506 A HN 0.507 nan 8.150 nan 0.000 0.479 507 L N -1.596 119.635 121.223 0.013 0.000 2.253 507 L HA 0.106 4.441 4.340 -0.008 0.000 0.205 507 L C 2.295 179.169 176.870 0.008 0.000 1.078 507 L CA 1.332 56.180 54.840 0.014 0.000 0.805 507 L CB -0.252 41.816 42.059 0.014 0.000 0.963 507 L HN 0.138 nan 8.230 nan 0.000 0.459 508 V N 0.134 120.047 119.914 -0.001 0.000 2.255 508 V HA -0.306 3.810 4.120 -0.008 0.000 0.247 508 V C 2.355 178.448 176.094 -0.002 0.000 1.051 508 V CA 2.255 64.553 62.300 -0.003 0.000 1.018 508 V CB -0.293 31.523 31.823 -0.013 0.000 0.641 508 V HN 0.575 nan 8.190 nan 0.000 0.445 509 K N -1.119 119.278 120.400 -0.005 0.000 2.569 509 K HA 0.038 4.353 4.320 -0.008 0.000 0.193 509 K C 1.620 178.206 176.600 -0.023 0.000 1.026 509 K CA 0.713 56.993 56.287 -0.011 0.000 1.093 509 K CB -0.030 32.469 32.500 -0.001 0.000 0.849 509 K HN 0.637 nan 8.250 nan 0.000 0.509 510 M N -1.097 118.497 119.600 -0.010 0.000 2.858 510 M HA 0.050 4.525 4.480 -0.008 0.000 0.255 510 M C 0.933 177.230 176.300 -0.006 0.000 1.336 510 M CA 0.818 56.114 55.300 -0.007 0.000 1.220 510 M CB 0.284 32.892 32.600 0.012 0.000 1.252 510 M HN 0.134 nan 8.290 nan 0.000 0.538 511 N N 0.610 119.313 118.700 0.004 0.000 2.309 511 N HA -0.045 4.691 4.740 -0.008 0.000 0.182 511 N C 1.672 177.188 175.510 0.010 0.000 1.018 511 N CA 0.832 53.890 53.050 0.014 0.000 0.876 511 N CB -0.007 38.492 38.487 0.020 0.000 0.972 511 N HN 0.386 nan 8.380 nan 0.000 0.434 512 A N 2.048 124.864 122.820 -0.006 0.000 1.865 512 A HA -0.155 4.160 4.320 -0.008 0.000 0.217 512 A C 2.027 179.588 177.584 -0.038 0.000 1.191 512 A CA 1.083 53.113 52.037 -0.011 0.000 0.623 512 A CB -0.547 18.438 19.000 -0.025 0.000 0.826 512 A HN 0.130 nan 8.150 nan 0.000 0.444 513 I N 0.128 120.634 120.570 -0.107 0.000 2.151 513 I HA -0.279 3.886 4.170 -0.008 0.000 0.243 513 I C 2.242 178.379 176.117 0.033 0.000 1.080 513 I CA 1.946 63.159 61.300 -0.145 0.000 1.339 513 I CB -1.432 36.484 38.000 -0.140 0.000 1.039 513 I HN 0.404 nan 8.210 nan 0.000 0.409 514 K N 1.061 121.486 120.400 0.041 0.000 2.057 514 K HA -0.118 4.197 4.320 -0.008 0.000 0.207 514 K C 2.305 178.956 176.600 0.085 0.000 1.049 514 K CA 1.581 57.911 56.287 0.073 0.000 0.931 514 K CB -0.262 32.270 32.500 0.053 0.000 0.714 514 K HN 0.316 nan 8.250 nan 0.000 0.440 515 A N 1.951 124.811 122.820 0.067 0.000 1.841 515 A HA -0.165 4.150 4.320 -0.008 0.000 0.216 515 A C 2.492 180.135 177.584 0.098 0.000 1.199 515 A CA 2.086 54.166 52.037 0.072 0.000 0.621 515 A CB -1.133 17.901 19.000 0.058 0.000 0.835 515 A HN 0.326 nan 8.150 nan 0.000 0.445 516 A N -1.145 121.750 122.820 0.126 0.000 1.903 516 A HA -0.200 4.115 4.320 -0.008 0.000 0.219 516 A C 2.306 179.989 177.584 0.165 0.000 1.191 516 A CA 2.746 54.895 52.037 0.187 0.000 0.638 516 A CB -1.575 17.672 19.000 0.412 0.000 0.823 516 A HN 0.492 nan 8.150 nan 0.000 0.451 517 T N -0.693 113.982 114.554 0.201 0.000 2.867 517 T HA -0.103 4.243 4.350 -0.008 0.000 0.268 517 T C 1.829 176.626 174.700 0.161 0.000 1.057 517 T CA 1.613 63.827 62.100 0.191 0.000 1.136 517 T CB -0.213 68.829 68.868 0.290 0.000 0.874 517 T HN 0.703 nan 8.240 nan 0.000 0.466 518 E N 2.106 122.385 120.200 0.131 0.000 2.023 518 E HA -0.099 4.246 4.350 -0.008 0.000 0.196 518 E C 2.282 178.937 176.600 0.092 0.000 1.003 518 E CA 1.731 58.194 56.400 0.104 0.000 0.809 518 E CB -0.776 28.974 29.700 0.083 0.000 0.755 518 E HN 0.372 nan 8.360 nan 0.000 0.449 519 A N 1.219 124.088 122.820 0.081 0.000 1.851 519 A HA -0.106 4.209 4.320 -0.008 0.000 0.216 519 A C 2.558 180.181 177.584 0.066 0.000 1.195 519 A CA 2.900 54.976 52.037 0.065 0.000 0.622 519 A CB -1.499 17.536 19.000 0.058 0.000 0.831 519 A HN 0.477 nan 8.150 nan 0.000 0.444 520 A N -0.348 122.514 122.820 0.070 0.000 1.869 520 A HA -0.248 4.067 4.320 -0.008 0.000 0.218 520 A C 2.495 180.147 177.584 0.114 0.000 1.203 520 A CA 3.409 55.490 52.037 0.074 0.000 0.638 520 A CB -1.733 17.295 19.000 0.046 0.000 0.831 520 A HN 0.989 nan 8.150 nan 0.000 0.450 521 T N -2.499 112.146 114.554 0.152 0.000 2.962 521 T HA -0.051 4.294 4.350 -0.008 0.000 0.270 521 T C 1.682 176.424 174.700 0.069 0.000 1.088 521 T CA 1.375 63.551 62.100 0.128 0.000 1.127 521 T CB -0.338 68.620 68.868 0.151 0.000 0.883 521 T HN 0.223 nan 8.240 nan 0.000 0.493 522 L N 1.332 122.595 121.223 0.066 0.000 2.093 522 L HA 0.140 4.475 4.340 -0.008 0.000 0.208 522 L C 2.568 179.458 176.870 0.034 0.000 1.085 522 L CA 1.217 56.085 54.840 0.047 0.000 0.755 522 L CB -0.645 41.443 42.059 0.048 0.000 0.904 522 L HN 0.164 nan 8.230 nan 0.000 0.435 523 V N -0.565 119.371 119.914 0.036 0.000 2.407 523 V HA -0.264 3.851 4.120 -0.008 0.000 0.248 523 V C 2.453 178.553 176.094 0.011 0.000 1.055 523 V CA 1.585 63.902 62.300 0.028 0.000 1.049 523 V CB -0.611 31.229 31.823 0.029 0.000 0.662 523 V HN 0.351 nan 8.190 nan 0.000 0.455 524 L N -0.351 120.873 121.223 0.002 0.000 2.217 524 L HA -0.053 4.283 4.340 -0.008 0.000 0.211 524 L C 2.468 179.310 176.870 -0.046 0.000 1.107 524 L CA 1.489 56.308 54.840 -0.035 0.000 0.783 524 L CB -0.798 41.226 42.059 -0.058 0.000 0.919 524 L HN 0.212 nan 8.230 nan 0.000 0.442 525 R N 0.126 120.615 120.500 -0.018 0.000 2.148 525 R HA -0.035 4.301 4.340 -0.008 0.000 0.227 525 R C 0.550 176.844 176.300 -0.010 0.000 1.103 525 R CA 0.641 56.733 56.100 -0.014 0.000 0.983 525 R CB -0.222 30.084 30.300 0.009 0.000 0.874 525 R HN 0.039 nan 8.270 nan 0.000 0.451 526 I N 1.818 122.386 120.570 -0.003 0.000 2.533 526 I HA -0.056 4.110 4.170 -0.008 0.000 0.284 526 I C 0.972 177.088 176.117 -0.003 0.000 1.109 526 I CA 0.638 61.940 61.300 0.003 0.000 1.412 526 I CB 0.922 38.930 38.000 0.014 0.000 1.396 526 I HN 0.301 nan 8.210 nan 0.000 0.543 527 D N 3.480 123.882 120.400 0.002 0.000 2.380 527 D HA -0.002 4.633 4.640 -0.008 0.000 0.212 527 D C -0.004 176.302 176.300 0.010 0.000 1.021 527 D CA 0.595 54.596 54.000 0.003 0.000 0.884 527 D CB 0.913 41.719 40.800 0.010 0.000 1.001 527 D HN 0.656 nan 8.370 nan 0.000 0.506 528 D N -0.449 119.958 120.400 0.013 0.000 2.685 528 D HA 0.158 4.793 4.640 -0.008 0.000 0.236 528 D C -1.356 174.952 176.300 0.013 0.000 1.233 528 D CA -0.579 53.430 54.000 0.016 0.000 0.760 528 D CB 2.027 42.835 40.800 0.014 0.000 1.410 528 D HN -0.126 nan 8.370 nan 0.000 0.439 529 V N 0.005 119.927 119.914 0.014 0.000 2.448 529 V HA 0.884 4.999 4.120 -0.008 0.000 0.295 529 V C -0.690 175.403 176.094 -0.001 0.000 1.025 529 V CA -0.660 61.640 62.300 0.001 0.000 0.859 529 V CB 1.487 33.304 31.823 -0.011 0.000 0.988 529 V HN 0.357 nan 8.190 nan 0.000 0.431 530 V N 4.605 124.515 119.914 -0.006 0.000 2.482 530 V HA 0.680 4.795 4.120 -0.008 0.000 0.295 530 V C 0.266 176.353 176.094 -0.011 0.000 1.026 530 V CA 0.166 62.463 62.300 -0.005 0.000 0.856 530 V CB 1.666 33.489 31.823 -0.001 0.000 1.001 530 V HN 1.249 nan 8.190 nan 0.000 0.424 531 S N 4.051 119.743 115.700 -0.014 0.000 2.704 531 S HA 0.972 5.438 4.470 -0.008 0.000 0.305 531 S C -0.057 174.537 174.600 -0.011 0.000 1.107 531 S CA -0.157 58.033 58.200 -0.017 0.000 0.993 531 S CB 2.318 65.502 63.200 -0.027 0.000 1.110 531 S HN 1.188 nan 8.310 nan 0.000 0.534 532 A N 0.000 122.814 122.820 -0.011 0.000 2.254 532 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 532 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 532 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 532 A HN 0.000 nan 8.150 nan 0.000 0.486