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 2yya_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVLVVGNGG REHAIAWKVA QSPLVKELYV AKGNAGIWEI AKRVDISPTD DATA SEQUENCE VEKLAEFAKN EGVDFTIVGP EAPLVEGIVD EFEKRGLKIF GPNKEAAKLE DATA SEQUENCE GSKAFAKTFM KKYGIPTARY EVFTDFEKAK EYVEKVGAPI VVKADGLAAG DATA SEQUENCE KGAVVCETVE KAIETLDRFL NKKIFGKSSE RVVIEEFLEG EEASYIVMIN DATA SEQUENCE GDRYVPLPTS QDHKRLLDED KGPNTGGMGA YSPTPVINEE VEKRIREEIV DATA SEQUENCE ERVIKGLKEE GIYYRGFLYA GLMITKEGPK VLEFNVRLGD PEAQPILMRV DATA SEQUENCE KNDFLETLLN FYEGKDVHIK EDERYALDVV LASRGYPEKP ETGKIIHGLD DATA SEQUENCE YLKSMEDVVV FHAGTKKEGN FTVTSGGRVL NVCAYGKTLK EAKERAYEAI DATA SEQUENCE RYVCFEGMHY RKDIGDKAFK YLS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.637 32.600 0.061 0.000 1.302 2 K N 1.537 122.027 120.400 0.149 0.000 2.367 2 K HA 0.711 5.032 4.320 0.002 0.000 0.263 2 K C -1.392 175.359 176.600 0.251 0.000 1.000 2 K CA -0.510 55.922 56.287 0.242 0.000 0.891 2 K CB 2.190 34.850 32.500 0.267 0.000 1.117 2 K HN 0.440 nan 8.250 nan 0.000 0.443 3 V N 3.805 123.882 119.914 0.271 0.000 2.667 3 V HA 0.491 4.612 4.120 0.002 0.000 0.308 3 V C -0.803 175.461 176.094 0.283 0.000 1.048 3 V CA -1.080 61.361 62.300 0.236 0.000 0.928 3 V CB 1.702 33.651 31.823 0.210 0.000 1.004 3 V HN 0.532 nan 8.190 nan 0.000 0.444 4 L N 4.313 125.650 121.223 0.189 0.000 2.386 4 L HA 0.794 5.135 4.340 0.002 0.000 0.271 4 L C -0.795 176.129 176.870 0.091 0.000 0.993 4 L CA -0.123 54.838 54.840 0.203 0.000 0.819 4 L CB 2.089 44.259 42.059 0.184 0.000 1.294 4 L HN 0.440 nan 8.230 nan 0.000 0.414 5 V N 5.096 125.078 119.914 0.113 0.000 2.513 5 V HA 0.557 4.678 4.120 0.002 0.000 0.299 5 V C -0.428 175.705 176.094 0.063 0.000 1.035 5 V CA -0.759 61.586 62.300 0.074 0.000 0.889 5 V CB 1.848 33.736 31.823 0.109 0.000 0.988 5 V HN 0.541 nan 8.190 nan 0.000 0.440 6 V N 3.710 123.639 119.914 0.025 0.000 2.394 6 V HA 0.978 5.099 4.120 0.002 0.000 0.282 6 V C 0.602 176.719 176.094 0.039 0.000 1.031 6 V CA 0.496 62.814 62.300 0.029 0.000 0.881 6 V CB 0.711 32.531 31.823 -0.005 0.000 0.982 6 V HN 1.312 nan 8.190 nan 0.000 0.451 7 G N 4.012 112.840 108.800 0.047 0.000 2.340 7 G HA2 0.019 3.980 3.960 0.002 0.000 0.527 7 G HA3 0.019 3.980 3.960 0.002 0.000 0.527 7 G C -0.621 174.305 174.900 0.042 0.000 1.381 7 G CA -0.553 44.572 45.100 0.042 0.000 1.001 7 G HN 0.495 nan 8.290 nan 0.000 0.626 8 N N -0.361 118.355 118.700 0.027 0.000 2.160 8 N HA 0.309 5.050 4.740 0.002 0.000 0.226 8 N C 0.769 176.266 175.510 -0.023 0.000 1.256 8 N CA 0.626 53.681 53.050 0.009 0.000 0.890 8 N CB 1.739 40.240 38.487 0.024 0.000 1.116 8 N HN 0.967 nan 8.380 nan 0.000 0.517 9 G N -0.977 107.817 108.800 -0.010 0.000 3.108 9 G HA2 0.510 4.471 3.960 0.002 0.000 0.268 9 G HA3 0.510 4.471 3.960 0.002 0.000 0.268 9 G C 0.802 175.702 174.900 0.000 0.000 1.361 9 G CA -0.226 44.866 45.100 -0.015 0.000 1.047 9 G HN -0.028 nan 8.290 nan 0.000 0.540 10 G N -0.777 108.016 108.800 -0.011 0.000 2.408 10 G HA2 -0.150 3.812 3.960 0.002 0.000 0.217 10 G HA3 -0.150 3.812 3.960 0.002 0.000 0.217 10 G C 1.659 176.489 174.900 -0.117 0.000 1.150 10 G CA 1.102 46.202 45.100 0.001 0.000 0.776 10 G HN 0.607 nan 8.290 nan 0.000 0.542 11 R N 0.432 120.850 120.500 -0.137 0.000 2.119 11 R HA -0.183 4.159 4.340 0.002 0.000 0.246 11 R C 2.297 178.518 176.300 -0.132 0.000 1.146 11 R CA 2.080 58.069 56.100 -0.184 0.000 0.962 11 R CB -0.173 30.058 30.300 -0.114 0.000 0.863 11 R HN 0.323 nan 8.270 nan 0.000 0.442 12 E N -1.403 118.777 120.200 -0.034 0.000 2.216 12 E HA -0.102 4.249 4.350 0.002 0.000 0.192 12 E C 1.597 178.257 176.600 0.101 0.000 0.988 12 E CA 1.034 57.451 56.400 0.028 0.000 0.834 12 E CB -0.198 29.526 29.700 0.040 0.000 0.772 12 E HN 0.548 nan 8.360 nan 0.000 0.479 13 H N -0.098 118.963 119.070 -0.016 0.000 2.319 13 H HA -0.154 4.391 4.556 -0.017 0.000 0.299 13 H C 1.986 177.406 175.328 0.152 0.000 1.092 13 H CA 1.121 57.227 56.048 0.097 0.000 1.302 13 H CB 0.139 30.008 29.762 0.178 0.000 1.373 13 H HN 0.244 nan 8.280 nan 0.000 0.497 14 A N 1.175 123.854 122.820 -0.234 0.000 1.873 14 A HA -0.221 4.100 4.320 0.002 0.000 0.218 14 A C 2.491 180.094 177.584 0.033 0.000 1.193 14 A CA 1.971 53.648 52.037 -0.599 0.000 0.629 14 A CB -0.963 17.406 19.000 -1.051 0.000 0.826 14 A HN 0.509 nan 8.150 nan 0.000 0.447 15 I N -0.542 120.041 120.570 0.021 0.000 2.163 15 I HA -0.320 3.851 4.170 0.002 0.000 0.243 15 I C 2.939 179.197 176.117 0.234 0.000 1.085 15 I CA 1.342 62.724 61.300 0.136 0.000 1.347 15 I CB -0.370 37.715 38.000 0.141 0.000 1.044 15 I HN 0.400 nan 8.210 nan 0.000 0.408 16 A N -0.307 122.670 122.820 0.261 0.000 1.930 16 A HA -0.228 4.093 4.320 0.002 0.000 0.215 16 A C 2.062 179.850 177.584 0.340 0.000 1.176 16 A CA 0.871 53.069 52.037 0.267 0.000 0.632 16 A CB -1.072 18.068 19.000 0.234 0.000 0.819 16 A HN 0.649 nan 8.150 nan 0.000 0.445 17 W N 1.290 122.746 121.300 0.259 0.000 2.318 17 W HA -0.294 4.395 4.660 0.047 0.000 0.313 17 W C 2.055 178.668 176.519 0.156 0.000 1.221 17 W CA 2.670 60.156 57.345 0.234 0.000 1.266 17 W CB 0.010 29.666 29.460 0.326 0.000 1.150 17 W HN 0.214 nan 8.180 nan 0.000 0.496 18 K N 0.313 120.821 120.400 0.180 0.000 2.025 18 K HA -0.120 4.201 4.320 0.002 0.000 0.207 18 K C 1.869 178.437 176.600 -0.055 0.000 1.049 18 K CA 2.161 58.343 56.287 -0.174 0.000 0.933 18 K CB -1.088 31.420 32.500 0.013 0.000 0.714 18 K HN 0.161 nan 8.250 nan 0.000 0.438 19 V N 1.191 121.174 119.914 0.116 0.000 2.392 19 V HA -0.246 3.876 4.120 0.002 0.000 0.249 19 V C 2.206 178.323 176.094 0.039 0.000 1.059 19 V CA 2.027 64.401 62.300 0.124 0.000 1.051 19 V CB -0.866 31.067 31.823 0.184 0.000 0.658 19 V HN 0.476 nan 8.190 nan 0.000 0.455 20 A N -1.487 121.341 122.820 0.014 0.000 2.216 20 A HA -0.204 4.117 4.320 0.002 0.000 0.214 20 A C 2.112 179.657 177.584 -0.065 0.000 1.160 20 A CA 1.299 53.335 52.037 -0.002 0.000 0.725 20 A CB -0.372 18.644 19.000 0.026 0.000 0.784 20 A HN 0.635 nan 8.150 nan 0.000 0.472 21 Q N -0.374 119.348 119.800 -0.130 0.000 2.187 21 Q HA 0.007 4.348 4.340 0.002 0.000 0.199 21 Q C 1.021 176.967 176.000 -0.089 0.000 0.957 21 Q CA 0.526 56.232 55.803 -0.162 0.000 0.857 21 Q CB 0.033 28.613 28.738 -0.264 0.000 0.929 21 Q HN 0.550 nan 8.270 nan 0.000 0.453 22 S N 1.226 116.895 115.700 -0.051 0.000 2.544 22 S HA 0.018 4.489 4.470 0.002 0.000 0.290 22 S C -1.912 172.673 174.600 -0.024 0.000 1.276 22 S CA -1.215 56.967 58.200 -0.030 0.000 1.075 22 S CB 0.657 63.850 63.200 -0.012 0.000 0.849 22 S HN 0.038 nan 8.310 nan 0.000 0.494 23 P HA 0.031 nan 4.420 nan 0.000 0.234 23 P C 0.953 178.246 177.300 -0.012 0.000 1.167 23 P CA 0.543 63.632 63.100 -0.018 0.000 0.763 23 P CB 0.044 31.732 31.700 -0.020 0.000 0.835 24 L N -1.536 119.679 121.223 -0.013 0.000 2.131 24 L HA 0.024 4.365 4.340 0.002 0.000 0.206 24 L C 1.285 178.158 176.870 0.006 0.000 1.087 24 L CA 0.542 55.375 54.840 -0.011 0.000 0.767 24 L CB -0.646 41.397 42.059 -0.027 0.000 0.917 24 L HN -0.086 nan 8.230 nan 0.000 0.441 25 V N 0.922 120.845 119.914 0.016 0.000 2.583 25 V HA 0.058 4.179 4.120 0.002 0.000 0.287 25 V C 0.708 176.818 176.094 0.027 0.000 1.051 25 V CA 0.165 62.487 62.300 0.037 0.000 1.010 25 V CB 1.485 33.341 31.823 0.055 0.000 0.988 25 V HN 0.300 nan 8.190 nan 0.000 0.478 26 K N 3.549 123.970 120.400 0.036 0.000 2.464 26 K HA 0.393 4.714 4.320 0.002 0.000 0.206 26 K C -0.387 176.221 176.600 0.012 0.000 1.186 26 K CA 0.066 56.366 56.287 0.022 0.000 0.990 26 K CB 0.810 33.325 32.500 0.025 0.000 1.003 26 K HN 0.776 nan 8.250 nan 0.000 0.562 27 E N 0.587 120.801 120.200 0.024 0.000 2.352 27 E HA 0.355 4.706 4.350 0.002 0.000 0.280 27 E C -2.057 174.514 176.600 -0.048 0.000 0.930 27 E CA -0.662 55.706 56.400 -0.053 0.000 0.765 27 E CB 2.503 32.169 29.700 -0.056 0.000 1.219 27 E HN -0.165 nan 8.360 nan 0.000 0.434 28 L N 2.983 124.090 121.223 -0.193 0.000 2.406 28 L HA 0.538 4.879 4.340 0.002 0.000 0.272 28 L C -2.014 174.737 176.870 -0.198 0.000 0.980 28 L CA -0.430 54.382 54.840 -0.046 0.000 0.831 28 L CB 0.783 42.849 42.059 0.012 0.000 1.253 28 L HN 0.541 nan 8.230 nan 0.000 0.406 29 Y N 3.576 123.945 120.300 0.115 0.000 2.468 29 Y HA 0.772 5.335 4.550 0.021 0.000 0.342 29 Y C -0.346 175.618 175.900 0.106 0.000 1.021 29 Y CA -0.738 57.435 58.100 0.121 0.000 1.079 29 Y CB 2.318 40.889 38.460 0.184 0.000 1.226 29 Y HN 0.411 nan 8.280 nan 0.000 0.460 30 V N 1.744 121.800 119.914 0.237 0.000 2.876 30 V HA 0.862 4.983 4.120 0.002 0.000 0.312 30 V C -1.214 174.964 176.094 0.140 0.000 1.085 30 V CA -0.766 61.641 62.300 0.178 0.000 0.945 30 V CB 1.902 33.821 31.823 0.159 0.000 1.017 30 V HN 0.844 nan 8.190 nan 0.000 0.428 31 A N 5.225 128.106 122.820 0.101 0.000 2.937 31 A HA 0.781 5.103 4.320 0.002 0.000 0.338 31 A C 0.265 177.892 177.584 0.071 0.000 1.273 31 A CA -0.083 51.983 52.037 0.049 0.000 0.937 31 A CB -0.059 18.954 19.000 0.021 0.000 1.133 31 A HN 0.951 nan 8.150 nan 0.000 0.491 32 K N -0.326 120.150 120.400 0.126 0.000 1.614 32 K HA 0.055 4.376 4.320 0.002 0.000 0.138 32 K C 0.803 177.648 176.600 0.409 0.000 2.574 32 K CA 0.599 56.998 56.287 0.186 0.000 1.148 32 K CB -0.937 31.642 32.500 0.132 0.000 2.848 32 K HN 1.966 nan 8.250 nan 0.000 0.326 33 G N 1.911 110.848 108.800 0.229 0.000 2.615 33 G HA2 -0.182 3.779 3.960 0.002 0.000 0.218 33 G HA3 -0.182 3.779 3.960 0.002 0.000 0.218 33 G C -1.177 173.639 174.900 -0.139 0.000 1.339 33 G CA 0.135 45.303 45.100 0.112 0.000 0.884 33 G HN 0.702 nan 8.290 nan 0.000 0.559 34 N N -2.182 116.019 118.700 -0.833 0.000 2.927 34 N HA 0.756 5.497 4.740 0.002 0.000 0.248 34 N C 0.939 175.335 175.510 -1.856 0.000 1.443 34 N CA 0.700 53.106 53.050 -1.073 0.000 0.870 34 N CB 0.977 39.179 38.487 -0.475 0.000 1.444 34 N HN 1.787 nan 8.380 nan 0.000 0.519 35 A N -0.264 121.704 122.820 -1.420 0.000 2.093 35 A HA -0.014 4.307 4.320 0.002 0.000 0.222 35 A C 1.755 178.924 177.584 -0.690 0.000 1.162 35 A CA 2.229 53.737 52.037 -0.882 0.000 0.655 35 A CB -1.534 17.307 19.000 -0.266 0.000 0.805 35 A HN 0.823 nan 8.150 nan 0.000 0.461 36 G N 0.178 108.420 108.800 -0.929 0.000 2.404 36 G HA2 -0.074 3.887 3.960 0.002 0.000 0.213 36 G HA3 -0.074 3.887 3.960 0.002 0.000 0.213 36 G C 1.473 175.799 174.900 -0.957 0.000 1.189 36 G CA 0.892 45.191 45.100 -1.334 0.000 0.796 36 G HN 0.513 nan 8.290 nan 0.000 0.532 37 I N -0.145 119.824 120.570 -1.001 0.000 2.264 37 I HA -0.167 4.004 4.170 0.002 0.000 0.248 37 I C 2.382 178.356 176.117 -0.239 0.000 1.111 37 I CA 0.727 61.617 61.300 -0.684 0.000 1.382 37 I CB -0.431 37.307 38.000 -0.436 0.000 1.060 37 I HN 0.186 nan 8.210 nan 0.000 0.418 38 W N 2.055 123.229 121.300 -0.210 0.000 2.468 38 W HA -0.097 4.556 4.660 -0.011 0.000 0.262 38 W C 2.237 178.688 176.519 -0.114 0.000 1.241 38 W CA 0.517 57.783 57.345 -0.132 0.000 1.232 38 W CB -1.179 28.218 29.460 -0.104 0.000 1.124 38 W HN 0.356 nan 8.180 nan 0.000 0.597 39 E N 0.361 120.579 120.200 0.030 0.000 2.268 39 E HA -0.114 4.238 4.350 0.002 0.000 0.195 39 E C 1.758 178.376 176.600 0.030 0.000 0.995 39 E CA 1.300 57.710 56.400 0.017 0.000 0.836 39 E CB -0.265 29.422 29.700 -0.023 0.000 0.763 39 E HN 0.468 nan 8.360 nan 0.000 0.491 40 I N -3.800 116.787 120.570 0.028 0.000 4.154 40 I HA 0.454 4.625 4.170 0.002 0.000 0.334 40 I C 0.331 176.467 176.117 0.032 0.000 1.371 40 I CA -0.525 60.802 61.300 0.046 0.000 1.110 40 I CB 0.984 39.040 38.000 0.094 0.000 1.085 40 I HN -0.185 nan 8.210 nan 0.000 0.398 41 A N 1.315 124.154 122.820 0.033 0.000 2.555 41 A HA 0.495 4.816 4.320 0.002 0.000 0.297 41 A C -1.011 176.581 177.584 0.013 0.000 1.060 41 A CA -0.770 51.278 52.037 0.017 0.000 0.710 41 A CB 1.154 20.201 19.000 0.079 0.000 1.282 41 A HN 0.111 nan 8.150 nan 0.000 0.399 42 K N 2.039 122.379 120.400 -0.101 0.000 2.416 42 K HA 0.124 4.445 4.320 0.002 0.000 0.283 42 K C 0.248 176.871 176.600 0.038 0.000 1.037 42 K CA -0.245 56.001 56.287 -0.069 0.000 0.995 42 K CB 0.924 33.322 32.500 -0.170 0.000 0.938 42 K HN 0.704 nan 8.250 nan 0.000 0.475 43 R N 2.513 122.982 120.500 -0.052 0.000 2.442 43 R HA 0.091 4.432 4.340 0.002 0.000 0.291 43 R C -0.806 175.435 176.300 -0.099 0.000 1.069 43 R CA -0.230 55.808 56.100 -0.103 0.000 1.022 43 R CB 0.523 30.492 30.300 -0.552 0.000 0.976 43 R HN 0.276 nan 8.270 nan 0.000 0.443 44 V N 4.396 124.255 119.914 -0.093 0.000 2.384 44 V HA 0.092 4.214 4.120 0.002 0.000 0.287 44 V C -0.276 175.697 176.094 -0.201 0.000 1.020 44 V CA -0.598 61.547 62.300 -0.259 0.000 0.850 44 V CB 1.476 33.016 31.823 -0.472 0.000 0.987 44 V HN 0.766 nan 8.190 nan 0.000 0.436 45 D N 5.123 125.399 120.400 -0.207 0.000 2.767 45 D HA 0.395 5.037 4.640 0.002 0.000 0.241 45 D C -0.423 175.805 176.300 -0.120 0.000 1.187 45 D CA 0.110 54.029 54.000 -0.135 0.000 0.999 45 D CB -0.109 40.612 40.800 -0.131 0.000 1.042 45 D HN 0.419 nan 8.370 nan 0.000 0.510 46 I N 0.748 121.249 120.570 -0.115 0.000 2.582 46 I HA 0.166 4.337 4.170 0.002 0.000 0.292 46 I C 0.202 176.302 176.117 -0.029 0.000 1.066 46 I CA -1.090 60.164 61.300 -0.076 0.000 1.053 46 I CB 2.046 39.985 38.000 -0.102 0.000 1.241 46 I HN 0.077 nan 8.210 nan 0.000 0.421 47 S N 6.216 121.915 115.700 -0.003 0.000 2.568 47 S HA 0.183 4.654 4.470 0.002 0.000 0.282 47 S C -1.672 172.947 174.600 0.031 0.000 1.338 47 S CA -0.588 57.623 58.200 0.019 0.000 1.045 47 S CB 1.000 64.213 63.200 0.021 0.000 0.873 47 S HN 0.396 nan 8.310 nan 0.000 0.516 48 P HA -0.057 nan 4.420 nan 0.000 0.218 48 P C 0.851 178.181 177.300 0.051 0.000 1.146 48 P CA 1.325 64.453 63.100 0.048 0.000 0.813 48 P CB -0.091 31.634 31.700 0.041 0.000 0.778 49 T N -5.863 108.716 114.554 0.041 0.000 3.214 49 T HA 0.133 4.484 4.350 0.002 0.000 0.264 49 T C 0.454 175.177 174.700 0.037 0.000 1.012 49 T CA -0.246 61.877 62.100 0.038 0.000 0.901 49 T CB -0.455 68.431 68.868 0.030 0.000 1.070 49 T HN -0.089 nan 8.240 nan 0.000 0.561 50 D N 2.451 122.876 120.400 0.042 0.000 2.970 50 D HA 0.155 4.796 4.640 0.002 0.000 0.282 50 D C 1.773 178.100 176.300 0.044 0.000 1.291 50 D CA -0.170 53.850 54.000 0.033 0.000 0.967 50 D CB 0.979 41.794 40.800 0.024 0.000 1.017 50 D HN 0.286 nan 8.370 nan 0.000 0.512 51 V N 0.176 120.121 119.914 0.052 0.000 2.594 51 V HA -0.208 3.914 4.120 0.002 0.000 0.253 51 V C 1.822 177.939 176.094 0.038 0.000 1.069 51 V CA 1.498 63.850 62.300 0.086 0.000 1.082 51 V CB -0.599 31.276 31.823 0.087 0.000 0.680 51 V HN 0.349 nan 8.190 nan 0.000 0.469 52 E N 1.218 121.417 120.200 -0.002 0.000 2.122 52 E HA -0.168 4.183 4.350 0.002 0.000 0.190 52 E C 2.177 178.741 176.600 -0.059 0.000 0.977 52 E CA 1.029 57.401 56.400 -0.046 0.000 0.820 52 E CB -0.276 29.403 29.700 -0.034 0.000 0.770 52 E HN 0.628 nan 8.360 nan 0.000 0.462 53 K N 1.384 121.772 120.400 -0.020 0.000 2.031 53 K HA -0.063 4.258 4.320 0.002 0.000 0.205 53 K C 2.235 178.849 176.600 0.023 0.000 1.049 53 K CA 0.636 56.922 56.287 -0.002 0.000 0.939 53 K CB -0.128 32.377 32.500 0.008 0.000 0.717 53 K HN 0.051 nan 8.250 nan 0.000 0.438 54 L N 0.621 121.868 121.223 0.039 0.000 2.030 54 L HA -0.336 4.005 4.340 0.002 0.000 0.222 54 L C 2.528 179.320 176.870 -0.130 0.000 1.082 54 L CA 1.910 56.809 54.840 0.097 0.000 0.785 54 L CB -0.556 41.657 42.059 0.257 0.000 0.895 54 L HN 0.361 nan 8.230 nan 0.000 0.439 55 A N -0.898 121.650 122.820 -0.453 0.000 1.929 55 A HA -0.183 4.139 4.320 0.002 0.000 0.216 55 A C 2.108 179.393 177.584 -0.499 0.000 1.176 55 A CA 1.602 53.045 52.037 -0.991 0.000 0.628 55 A CB -0.370 18.105 19.000 -0.876 0.000 0.816 55 A HN 0.485 nan 8.150 nan 0.000 0.444 56 E N -1.099 118.953 120.200 -0.247 0.000 2.047 56 E HA -0.106 4.245 4.350 0.002 0.000 0.191 56 E C 1.676 178.190 176.600 -0.143 0.000 0.987 56 E CA 1.188 57.492 56.400 -0.160 0.000 0.799 56 E CB -0.330 29.315 29.700 -0.091 0.000 0.752 56 E HN 0.647 nan 8.360 nan 0.000 0.449 57 F N 1.802 121.662 119.950 -0.151 0.000 2.043 57 F HA -0.330 4.194 4.527 -0.005 0.000 0.297 57 F C 2.207 177.919 175.800 -0.147 0.000 1.118 57 F CA 1.940 59.865 58.000 -0.124 0.000 1.202 57 F CB -0.532 38.415 39.000 -0.087 0.000 0.965 57 F HN 0.005 nan 8.300 nan 0.000 0.482 58 A N 0.205 122.935 122.820 -0.149 0.000 1.883 58 A HA -0.266 4.055 4.320 0.002 0.000 0.217 58 A C 2.321 179.738 177.584 -0.279 0.000 1.186 58 A CA 2.025 53.951 52.037 -0.185 0.000 0.624 58 A CB -1.030 18.069 19.000 0.165 0.000 0.822 58 A HN 0.549 nan 8.150 nan 0.000 0.444 59 K N -0.322 119.920 120.400 -0.263 0.000 1.987 59 K HA -0.254 4.067 4.320 0.002 0.000 0.216 59 K C 1.877 178.342 176.600 -0.225 0.000 1.051 59 K CA 1.900 58.062 56.287 -0.209 0.000 0.942 59 K CB -0.343 32.047 32.500 -0.183 0.000 0.722 59 K HN 0.505 nan 8.250 nan 0.000 0.444 60 N N 0.999 119.541 118.700 -0.264 0.000 2.036 60 N HA -0.219 4.522 4.740 0.002 0.000 0.195 60 N C 1.788 177.121 175.510 -0.295 0.000 1.037 60 N CA 1.583 54.484 53.050 -0.248 0.000 0.855 60 N CB -0.479 37.864 38.487 -0.241 0.000 1.033 60 N HN 0.322 nan 8.380 nan 0.000 0.423 61 E N 0.399 120.295 120.200 -0.507 0.000 2.267 61 E HA -0.083 4.269 4.350 0.002 0.000 0.197 61 E C 0.750 177.165 176.600 -0.309 0.000 0.998 61 E CA 1.016 57.100 56.400 -0.528 0.000 0.830 61 E CB -0.588 28.458 29.700 -1.089 0.000 0.751 61 E HN 0.482 nan 8.360 nan 0.000 0.491 62 G N -0.418 108.238 108.800 -0.239 0.000 2.149 62 G HA2 -0.248 3.713 3.960 0.002 0.000 0.235 62 G HA3 -0.248 3.713 3.960 0.002 0.000 0.235 62 G C 0.020 174.878 174.900 -0.071 0.000 1.018 62 G CA 0.227 45.255 45.100 -0.120 0.000 0.728 62 G HN 0.244 nan 8.290 nan 0.000 0.508 63 V N 1.468 121.318 119.914 -0.108 0.000 2.416 63 V HA 0.063 4.184 4.120 0.002 0.000 0.267 63 V C 1.467 177.590 176.094 0.050 0.000 1.007 63 V CA 0.665 62.953 62.300 -0.019 0.000 1.102 63 V CB 0.556 32.362 31.823 -0.027 0.000 1.035 63 V HN 0.376 nan 8.190 nan 0.000 0.473 64 D N 3.253 123.702 120.400 0.081 0.000 2.310 64 D HA -0.015 4.627 4.640 0.002 0.000 0.212 64 D C 0.064 176.484 176.300 0.199 0.000 0.965 64 D CA 1.326 55.390 54.000 0.108 0.000 0.879 64 D CB 0.204 41.060 40.800 0.094 0.000 0.921 64 D HN 0.454 nan 8.370 nan 0.000 0.510 65 F N -0.799 119.138 119.950 -0.021 0.000 2.725 65 F HA 0.300 4.820 4.527 -0.010 0.000 0.309 65 F C -1.424 174.353 175.800 -0.037 0.000 1.132 65 F CA -0.658 57.293 58.000 -0.081 0.000 0.957 65 F CB 1.631 40.565 39.000 -0.110 0.000 1.286 65 F HN -0.456 nan 8.300 nan 0.000 0.440 66 T N 5.052 119.111 114.554 -0.826 0.000 2.956 66 T HA 0.730 5.081 4.350 0.002 0.000 0.312 66 T C -1.696 172.573 174.700 -0.718 0.000 1.151 66 T CA -0.362 61.403 62.100 -0.558 0.000 1.024 66 T CB 1.736 70.296 68.868 -0.515 0.000 1.140 66 T HN 0.327 nan 8.240 nan 0.000 0.473 67 I N 2.447 122.807 120.570 -0.350 0.000 2.569 67 I HA 0.528 4.699 4.170 0.002 0.000 0.296 67 I C -0.220 175.856 176.117 -0.067 0.000 1.028 67 I CA -1.334 59.873 61.300 -0.156 0.000 1.082 67 I CB 1.781 39.834 38.000 0.089 0.000 1.264 67 I HN 0.326 nan 8.210 nan 0.000 0.429 68 V N 4.862 124.774 119.914 -0.004 0.000 2.407 68 V HA 0.511 4.632 4.120 0.002 0.000 0.278 68 V C 1.124 177.294 176.094 0.127 0.000 1.037 68 V CA -0.185 62.124 62.300 0.015 0.000 0.900 68 V CB 0.808 32.593 31.823 -0.062 0.000 0.983 68 V HN 0.991 nan 8.190 nan 0.000 0.459 69 G N 6.318 115.172 108.800 0.090 0.000 2.456 69 G HA2 0.068 4.029 3.960 0.002 0.000 0.213 69 G HA3 0.068 4.029 3.960 0.002 0.000 0.213 69 G C -1.761 173.185 174.900 0.077 0.000 1.215 69 G CA 0.484 45.638 45.100 0.089 0.000 0.805 69 G HN 0.622 nan 8.290 nan 0.000 0.537 70 P HA 0.214 nan 4.420 nan 0.000 0.281 70 P C 0.457 177.783 177.300 0.043 0.000 1.264 70 P CA -0.406 62.723 63.100 0.048 0.000 0.824 70 P CB 1.474 33.196 31.700 0.036 0.000 1.092 71 E N 0.799 121.023 120.200 0.040 0.000 2.150 71 E HA -0.164 4.187 4.350 0.002 0.000 0.193 71 E C 1.510 178.112 176.600 0.003 0.000 0.985 71 E CA 1.620 58.034 56.400 0.024 0.000 0.814 71 E CB -1.161 28.553 29.700 0.023 0.000 0.752 71 E HN 0.410 nan 8.360 nan 0.000 0.466 72 A N 2.364 125.188 122.820 0.007 0.000 1.872 72 A HA -0.002 4.319 4.320 0.002 0.000 0.214 72 A C -0.014 177.570 177.584 0.000 0.000 1.187 72 A CA 1.093 53.131 52.037 0.001 0.000 0.614 72 A CB -1.396 17.610 19.000 0.010 0.000 0.826 72 A HN 0.252 nan 8.150 nan 0.000 0.442 73 P HA -0.194 nan 4.420 nan 0.000 0.217 73 P C 1.461 178.754 177.300 -0.012 0.000 1.151 73 P CA 1.009 64.115 63.100 0.009 0.000 0.849 73 P CB -0.120 31.587 31.700 0.013 0.000 0.787 74 L N -1.459 119.745 121.223 -0.032 0.000 1.988 74 L HA -0.157 4.184 4.340 0.002 0.000 0.207 74 L C 2.406 179.227 176.870 -0.081 0.000 1.071 74 L CA 1.477 56.275 54.840 -0.070 0.000 0.744 74 L CB -1.112 40.901 42.059 -0.077 0.000 0.893 74 L HN -0.133 nan 8.230 nan 0.000 0.433 75 V N 0.063 119.935 119.914 -0.071 0.000 2.233 75 V HA -0.314 3.807 4.120 0.002 0.000 0.247 75 V C 1.954 178.014 176.094 -0.056 0.000 1.050 75 V CA 1.946 64.200 62.300 -0.076 0.000 1.010 75 V CB -0.578 31.209 31.823 -0.060 0.000 0.637 75 V HN 0.478 nan 8.190 nan 0.000 0.444 76 E N 0.090 120.272 120.200 -0.031 0.000 2.527 76 E HA 0.119 4.470 4.350 0.002 0.000 0.204 76 E C 1.403 177.997 176.600 -0.010 0.000 1.132 76 E CA 0.563 56.953 56.400 -0.017 0.000 0.905 76 E CB -0.411 29.289 29.700 -0.001 0.000 0.875 76 E HN 0.721 nan 8.360 nan 0.000 0.548 77 G N 1.289 110.075 108.800 -0.022 0.000 2.132 77 G HA2 -0.318 3.643 3.960 0.002 0.000 0.228 77 G HA3 -0.318 3.643 3.960 0.002 0.000 0.228 77 G C 0.704 175.624 174.900 0.033 0.000 1.000 77 G CA 0.242 45.336 45.100 -0.010 0.000 0.693 77 G HN 0.460 nan 8.290 nan 0.000 0.515 78 I N -0.360 120.240 120.570 0.049 0.000 2.248 78 I HA -0.221 3.950 4.170 0.002 0.000 0.248 78 I C 2.476 178.711 176.117 0.198 0.000 1.107 78 I CA 2.162 63.548 61.300 0.144 0.000 1.373 78 I CB -0.046 38.013 38.000 0.098 0.000 1.055 78 I HN 0.209 nan 8.210 nan 0.000 0.418 79 V N 1.297 121.241 119.914 0.049 0.000 2.358 79 V HA -0.272 3.849 4.120 0.002 0.000 0.246 79 V C 2.069 178.221 176.094 0.096 0.000 1.047 79 V CA 2.219 64.533 62.300 0.023 0.000 1.035 79 V CB -0.772 30.996 31.823 -0.091 0.000 0.658 79 V HN 0.482 nan 8.190 nan 0.000 0.452 80 D N -0.190 120.243 120.400 0.056 0.000 2.116 80 D HA -0.204 4.437 4.640 0.002 0.000 0.193 80 D C 2.068 178.406 176.300 0.062 0.000 0.998 80 D CA 1.345 55.373 54.000 0.046 0.000 0.836 80 D CB -0.105 40.704 40.800 0.015 0.000 0.951 80 D HN 0.426 nan 8.370 nan 0.000 0.449 81 E N 0.224 120.471 120.200 0.078 0.000 2.110 81 E HA -0.111 4.240 4.350 0.002 0.000 0.193 81 E C 2.099 178.700 176.600 0.002 0.000 0.988 81 E CA 0.462 56.880 56.400 0.030 0.000 0.804 81 E CB -0.361 29.357 29.700 0.031 0.000 0.745 81 E HN 0.344 nan 8.360 nan 0.000 0.458 82 F N 1.403 121.343 119.950 -0.016 0.000 2.163 82 F HA -0.060 4.469 4.527 0.002 0.000 0.297 82 F C 2.331 178.130 175.800 -0.003 0.000 1.094 82 F CA 1.017 59.008 58.000 -0.015 0.000 1.290 82 F CB -0.216 38.767 39.000 -0.028 0.000 1.017 82 F HN 0.017 nan 8.300 nan 0.000 0.483 83 E N 0.008 120.313 120.200 0.175 0.000 2.204 83 E HA -0.202 4.149 4.350 0.002 0.000 0.195 83 E C 1.993 178.626 176.600 0.055 0.000 0.990 83 E CA 0.870 57.340 56.400 0.116 0.000 0.821 83 E CB -0.126 29.637 29.700 0.104 0.000 0.750 83 E HN 0.345 nan 8.360 nan 0.000 0.477 84 K N 0.374 120.788 120.400 0.024 0.000 2.160 84 K HA -0.132 4.189 4.320 0.002 0.000 0.206 84 K C 1.402 177.992 176.600 -0.016 0.000 1.047 84 K CA 1.057 57.342 56.287 -0.004 0.000 0.930 84 K CB 0.068 32.554 32.500 -0.022 0.000 0.720 84 K HN 0.079 nan 8.250 nan 0.000 0.450 85 R N -0.514 119.969 120.500 -0.029 0.000 2.546 85 R HA 0.149 4.490 4.340 0.002 0.000 0.320 85 R C 0.504 176.789 176.300 -0.025 0.000 1.021 85 R CA 0.491 56.557 56.100 -0.057 0.000 1.088 85 R CB 0.875 31.096 30.300 -0.131 0.000 1.278 85 R HN 0.236 nan 8.270 nan 0.000 0.557 86 G N 2.000 110.809 108.800 0.015 0.000 2.246 86 G HA2 -0.269 3.693 3.960 0.002 0.000 0.273 86 G HA3 -0.269 3.693 3.960 0.002 0.000 0.273 86 G C -0.132 174.814 174.900 0.077 0.000 1.055 86 G CA 0.018 45.144 45.100 0.043 0.000 0.851 86 G HN 0.233 nan 8.290 nan 0.000 0.500 87 L N -0.399 120.893 121.223 0.115 0.000 2.307 87 L HA 0.463 4.804 4.340 0.002 0.000 0.284 87 L C 0.539 177.513 176.870 0.173 0.000 1.023 87 L CA -1.007 53.932 54.840 0.166 0.000 0.810 87 L CB 1.512 43.737 42.059 0.277 0.000 1.231 87 L HN 0.044 nan 8.230 nan 0.000 0.423 88 K N 4.658 125.128 120.400 0.116 0.000 2.363 88 K HA 0.399 4.720 4.320 0.002 0.000 0.289 88 K C -0.645 175.846 176.600 -0.181 0.000 1.063 88 K CA 0.297 56.579 56.287 -0.009 0.000 0.967 88 K CB 0.741 33.180 32.500 -0.101 0.000 0.987 88 K HN 0.433 nan 8.250 nan 0.000 0.473 89 I N 3.140 123.604 120.570 -0.177 0.000 2.534 89 I HA 0.329 4.501 4.170 0.002 0.000 0.288 89 I C -1.394 174.592 176.117 -0.218 0.000 1.077 89 I CA -1.146 59.923 61.300 -0.385 0.000 1.051 89 I CB 0.782 38.542 38.000 -0.401 0.000 1.234 89 I HN 0.442 nan 8.210 nan 0.000 0.425 90 F N 7.258 126.895 119.950 -0.522 0.000 2.420 90 F HA 0.784 5.316 4.527 0.008 0.000 0.352 90 F C 0.495 176.148 175.800 -0.246 0.000 1.108 90 F CA 0.566 58.435 58.000 -0.218 0.000 1.162 90 F CB 1.060 39.956 39.000 -0.174 0.000 1.118 90 F HN 0.639 nan 8.300 nan 0.000 0.510 91 G N 5.869 114.270 108.800 -0.665 0.000 2.329 91 G HA2 0.163 4.125 3.960 0.002 0.000 0.308 91 G HA3 0.163 4.125 3.960 0.002 0.000 0.308 91 G C -3.375 171.211 174.900 -0.523 0.000 1.587 91 G CA -1.285 43.535 45.100 -0.466 0.000 0.978 91 G HN 0.421 nan 8.290 nan 0.000 0.685 92 P HA 0.137 nan 4.420 nan 0.000 0.267 92 P C 0.322 177.394 177.300 -0.380 0.000 1.200 92 P CA -0.102 62.625 63.100 -0.622 0.000 0.772 92 P CB 0.499 31.695 31.700 -0.840 0.000 0.855 93 N N 1.792 120.295 118.700 -0.328 0.000 2.260 93 N HA -0.052 4.689 4.740 0.002 0.000 0.230 93 N C 1.046 176.428 175.510 -0.213 0.000 1.323 93 N CA 0.040 52.969 53.050 -0.202 0.000 0.897 93 N CB 0.270 38.686 38.487 -0.119 0.000 1.146 93 N HN 0.368 nan 8.380 nan 0.000 0.460 94 K N -0.804 119.511 120.400 -0.142 0.000 2.097 94 K HA -0.185 4.136 4.320 0.002 0.000 0.205 94 K C 1.373 177.876 176.600 -0.161 0.000 1.050 94 K CA 1.113 57.323 56.287 -0.130 0.000 0.938 94 K CB -0.090 32.362 32.500 -0.081 0.000 0.718 94 K HN 0.632 nan 8.250 nan 0.000 0.442 95 E N 0.939 121.054 120.200 -0.142 0.000 2.017 95 E HA -0.117 4.235 4.350 0.002 0.000 0.193 95 E C 1.670 178.152 176.600 -0.196 0.000 0.997 95 E CA 1.858 58.173 56.400 -0.141 0.000 0.804 95 E CB -0.455 29.210 29.700 -0.058 0.000 0.757 95 E HN 0.329 nan 8.360 nan 0.000 0.448 96 A N 0.950 123.640 122.820 -0.217 0.000 1.978 96 A HA -0.059 4.262 4.320 0.002 0.000 0.220 96 A C 2.356 179.743 177.584 -0.328 0.000 1.170 96 A CA 1.974 53.835 52.037 -0.294 0.000 0.636 96 A CB -1.016 17.655 19.000 -0.549 0.000 0.810 96 A HN 0.385 nan 8.150 nan 0.000 0.448 97 A N -0.569 122.061 122.820 -0.316 0.000 2.245 97 A HA -0.156 4.165 4.320 0.002 0.000 0.217 97 A C 1.897 179.343 177.584 -0.231 0.000 1.171 97 A CA 1.714 53.604 52.037 -0.245 0.000 0.688 97 A CB -0.444 18.440 19.000 -0.194 0.000 0.781 97 A HN 0.587 nan 8.150 nan 0.000 0.479 98 K N -0.766 119.423 120.400 -0.351 0.000 2.400 98 K HA 0.222 4.543 4.320 0.002 0.000 0.194 98 K C 1.341 177.746 176.600 -0.324 0.000 1.033 98 K CA 0.171 56.150 56.287 -0.514 0.000 1.021 98 K CB -0.119 31.697 32.500 -1.141 0.000 0.808 98 K HN 0.492 nan 8.250 nan 0.000 0.505 99 L N 0.661 121.793 121.223 -0.152 0.000 2.191 99 L HA -0.193 4.148 4.340 0.002 0.000 0.212 99 L C 2.338 179.248 176.870 0.067 0.000 1.103 99 L CA 1.334 56.182 54.840 0.013 0.000 0.769 99 L CB -0.120 41.854 42.059 -0.141 0.000 0.908 99 L HN 0.280 nan 8.230 nan 0.000 0.438 100 E N -0.453 119.751 120.200 0.006 0.000 2.175 100 E HA -0.038 4.314 4.350 0.002 0.000 0.195 100 E C 2.157 178.741 176.600 -0.026 0.000 0.934 100 E CA 0.582 56.989 56.400 0.012 0.000 0.870 100 E CB 0.024 29.730 29.700 0.011 0.000 0.838 100 E HN 0.322 nan 8.360 nan 0.000 0.474 101 G N 0.426 109.186 108.800 -0.067 0.000 2.509 101 G HA2 -0.144 3.818 3.960 0.002 0.000 0.218 101 G HA3 -0.144 3.818 3.960 0.002 0.000 0.218 101 G C 0.564 175.420 174.900 -0.074 0.000 1.124 101 G CA 0.829 45.882 45.100 -0.080 0.000 0.776 101 G HN 0.229 nan 8.290 nan 0.000 0.547 102 S N -0.928 114.733 115.700 -0.066 0.000 2.733 102 S HA 0.418 4.889 4.470 0.002 0.000 0.294 102 S C 0.820 175.454 174.600 0.055 0.000 1.149 102 S CA -0.753 57.445 58.200 -0.005 0.000 1.034 102 S CB 1.607 64.806 63.200 -0.002 0.000 1.015 102 S HN 0.148 nan 8.310 nan 0.000 0.486 103 K N 2.998 123.417 120.400 0.032 0.000 2.103 103 K HA 0.037 4.358 4.320 0.002 0.000 0.204 103 K C 2.064 178.670 176.600 0.010 0.000 1.052 103 K CA 1.203 57.501 56.287 0.018 0.000 0.945 103 K CB -0.245 32.242 32.500 -0.022 0.000 0.722 103 K HN 0.706 nan 8.250 nan 0.000 0.443 104 A N 1.071 123.909 122.820 0.030 0.000 2.066 104 A HA -0.089 4.232 4.320 0.002 0.000 0.218 104 A C 1.861 179.462 177.584 0.028 0.000 1.157 104 A CA 0.469 52.498 52.037 -0.014 0.000 0.670 104 A CB -0.578 18.449 19.000 0.046 0.000 0.804 104 A HN 0.312 nan 8.150 nan 0.000 0.453 105 F N 1.105 121.044 119.950 -0.017 0.000 2.095 105 F HA -0.172 4.356 4.527 0.002 0.000 0.298 105 F C 2.399 178.238 175.800 0.064 0.000 1.104 105 F CA 1.698 59.716 58.000 0.030 0.000 1.232 105 F CB -0.229 38.783 39.000 0.021 0.000 0.987 105 F HN 0.247 nan 8.300 nan 0.000 0.475 106 A N -0.187 122.769 122.820 0.226 0.000 1.903 106 A HA -0.052 4.269 4.320 0.002 0.000 0.213 106 A C 2.114 179.748 177.584 0.083 0.000 1.185 106 A CA 0.863 53.022 52.037 0.203 0.000 0.628 106 A CB -0.526 18.631 19.000 0.260 0.000 0.830 106 A HN 0.193 nan 8.150 nan 0.000 0.446 107 K N -0.036 120.280 120.400 -0.141 0.000 2.281 107 K HA -0.087 4.234 4.320 0.002 0.000 0.203 107 K C 1.638 177.936 176.600 -0.503 0.000 1.046 107 K CA 1.806 57.776 56.287 -0.529 0.000 0.938 107 K CB -0.567 31.309 32.500 -1.040 0.000 0.737 107 K HN 0.537 nan 8.250 nan 0.000 0.458 108 T N -0.263 114.179 114.554 -0.186 0.000 3.046 108 T HA 0.050 4.401 4.350 0.002 0.000 0.242 108 T C 1.444 176.141 174.700 -0.005 0.000 1.018 108 T CA -0.090 62.010 62.100 -0.001 0.000 1.131 108 T CB -0.240 68.612 68.868 -0.025 0.000 0.904 108 T HN 0.080 nan 8.240 nan 0.000 0.459 109 F N 2.308 122.161 119.950 -0.162 0.000 2.015 109 F HA -0.230 4.298 4.527 0.003 0.000 0.297 109 F C 2.344 178.233 175.800 0.147 0.000 1.141 109 F CA 1.788 59.792 58.000 0.008 0.000 1.192 109 F CB -0.346 38.640 39.000 -0.024 0.000 0.957 109 F HN 0.019 nan 8.300 nan 0.000 0.491 110 M N -0.296 119.522 119.600 0.363 0.000 2.082 110 M HA -0.285 4.196 4.480 0.002 0.000 0.258 110 M C 2.342 178.710 176.300 0.113 0.000 1.069 110 M CA 2.119 57.568 55.300 0.248 0.000 1.102 110 M CB -0.422 32.289 32.600 0.184 0.000 1.336 110 M HN 0.169 nan 8.290 nan 0.000 0.404 111 K N 0.305 120.763 120.400 0.095 0.000 2.067 111 K HA -0.123 4.198 4.320 0.002 0.000 0.203 111 K C 1.818 178.394 176.600 -0.040 0.000 1.048 111 K CA 0.830 57.164 56.287 0.079 0.000 0.954 111 K CB -0.106 32.510 32.500 0.193 0.000 0.737 111 K HN 0.090 nan 8.250 nan 0.000 0.444 112 K N -0.307 120.018 120.400 -0.126 0.000 2.587 112 K HA -0.199 4.123 4.320 0.002 0.000 0.196 112 K C -0.070 176.198 176.600 -0.554 0.000 1.046 112 K CA 1.347 57.410 56.287 -0.373 0.000 0.930 112 K CB 0.050 32.229 32.500 -0.536 0.000 0.771 112 K HN 0.260 nan 8.250 nan 0.000 0.492 113 Y N -2.202 117.991 120.300 -0.178 0.000 2.861 113 Y HA 0.178 4.730 4.550 0.003 0.000 0.284 113 Y C 0.846 176.669 175.900 -0.127 0.000 1.006 113 Y CA 0.080 58.048 58.100 -0.221 0.000 1.245 113 Y CB 1.330 39.512 38.460 -0.463 0.000 1.415 113 Y HN 0.127 nan 8.280 nan 0.000 0.586 114 G N 1.152 109.981 108.800 0.049 0.000 2.141 114 G HA2 -0.260 3.701 3.960 0.002 0.000 0.242 114 G HA3 -0.260 3.701 3.960 0.002 0.000 0.242 114 G C 0.009 174.933 174.900 0.040 0.000 0.982 114 G CA 0.074 45.195 45.100 0.035 0.000 0.662 114 G HN 0.241 nan 8.290 nan 0.000 0.527 115 I N 2.555 123.164 120.570 0.065 0.000 2.371 115 I HA 0.245 4.416 4.170 0.002 0.000 0.290 115 I C -1.599 174.537 176.117 0.033 0.000 1.028 115 I CA -2.167 59.173 61.300 0.067 0.000 1.345 115 I CB 1.085 39.171 38.000 0.143 0.000 1.407 115 I HN -0.090 nan 8.210 nan 0.000 0.501 116 P HA 0.041 nan 4.420 nan 0.000 0.262 116 P C -0.285 176.988 177.300 -0.045 0.000 1.199 116 P CA 0.396 63.484 63.100 -0.020 0.000 0.763 116 P CB 1.004 32.686 31.700 -0.032 0.000 0.790 117 T N 1.217 115.749 114.554 -0.037 0.000 2.693 117 T HA 0.622 4.973 4.350 0.002 0.000 0.304 117 T C -1.750 172.936 174.700 -0.025 0.000 1.471 117 T CA -0.495 61.573 62.100 -0.054 0.000 0.993 117 T CB 0.936 69.768 68.868 -0.061 0.000 1.554 117 T HN 0.305 nan 8.240 nan 0.000 0.496 118 A N 1.502 124.310 122.820 -0.020 0.000 2.312 118 A HA 0.782 5.103 4.320 0.002 0.000 0.326 118 A C -0.037 177.582 177.584 0.059 0.000 1.172 118 A CA -0.634 51.401 52.037 -0.004 0.000 0.821 118 A CB 0.512 19.495 19.000 -0.029 0.000 1.166 118 A HN 0.862 nan 8.150 nan 0.000 0.493 119 R N 0.636 121.168 120.500 0.054 0.000 2.504 119 R HA 0.204 4.545 4.340 0.002 0.000 0.291 119 R C -0.902 175.469 176.300 0.118 0.000 0.974 119 R CA 0.839 56.981 56.100 0.071 0.000 1.077 119 R CB -0.076 30.239 30.300 0.026 0.000 0.926 119 R HN 0.727 nan 8.270 nan 0.000 0.407 120 Y N -0.050 120.223 120.300 -0.046 0.000 2.442 120 Y HA 0.450 5.002 4.550 0.003 0.000 0.344 120 Y C -1.060 174.763 175.900 -0.128 0.000 0.976 120 Y CA -1.092 56.961 58.100 -0.079 0.000 1.040 120 Y CB 1.680 40.096 38.460 -0.073 0.000 1.228 120 Y HN 0.367 nan 8.280 nan 0.000 0.451 121 E N 4.096 124.151 120.200 -0.240 0.000 2.199 121 E HA 0.508 4.859 4.350 0.002 0.000 0.269 121 E C -1.292 174.927 176.600 -0.635 0.000 0.899 121 E CA -1.049 55.026 56.400 -0.541 0.000 0.772 121 E CB 3.079 32.412 29.700 -0.612 0.000 1.155 121 E HN 0.596 nan 8.360 nan 0.000 0.408 122 V N 3.541 123.125 119.914 -0.549 0.000 2.417 122 V HA 0.422 4.543 4.120 0.002 0.000 0.291 122 V C -0.863 174.974 176.094 -0.427 0.000 1.024 122 V CA -0.610 61.489 62.300 -0.335 0.000 0.861 122 V CB 0.468 32.306 31.823 0.025 0.000 0.985 122 V HN 0.450 nan 8.190 nan 0.000 0.436 123 F N 2.080 122.082 119.950 0.086 0.000 2.518 123 F HA 0.486 5.015 4.527 0.002 0.000 0.323 123 F C 0.904 176.739 175.800 0.059 0.000 1.129 123 F CA -0.869 57.168 58.000 0.061 0.000 0.920 123 F CB 2.166 41.196 39.000 0.050 0.000 1.160 123 F HN 0.500 nan 8.300 nan 0.000 0.440 124 T N -2.356 112.349 114.554 0.252 0.000 3.023 124 T HA 0.251 4.602 4.350 0.002 0.000 0.253 124 T C 0.124 174.893 174.700 0.115 0.000 1.038 124 T CA 0.621 62.814 62.100 0.156 0.000 0.962 124 T CB -0.883 68.053 68.868 0.113 0.000 1.018 124 T HN 0.608 nan 8.240 nan 0.000 0.521 125 D N -0.339 120.123 120.400 0.103 0.000 2.232 125 D HA 0.585 5.226 4.640 0.002 0.000 0.242 125 D C 1.115 177.421 176.300 0.010 0.000 1.093 125 D CA -0.248 53.777 54.000 0.041 0.000 0.845 125 D CB 0.120 40.928 40.800 0.012 0.000 1.124 125 D HN 0.287 nan 8.370 nan 0.000 0.467 126 F N -0.387 119.569 119.950 0.011 0.000 2.126 126 F HA 0.213 4.741 4.527 0.002 0.000 0.299 126 F C 2.655 178.422 175.800 -0.055 0.000 1.096 126 F CA 2.585 60.582 58.000 -0.005 0.000 1.255 126 F CB -1.349 37.655 39.000 0.006 0.000 0.997 126 F HN 0.760 nan 8.300 nan 0.000 0.479 127 E N 0.421 120.585 120.200 -0.059 0.000 2.072 127 E HA -0.101 4.250 4.350 0.002 0.000 0.191 127 E C 2.178 178.696 176.600 -0.138 0.000 0.985 127 E CA 2.346 58.700 56.400 -0.077 0.000 0.801 127 E CB -1.352 28.317 29.700 -0.052 0.000 0.750 127 E HN 0.841 nan 8.360 nan 0.000 0.452 128 K N 0.340 120.628 120.400 -0.187 0.000 2.155 128 K HA 0.465 4.786 4.320 0.002 0.000 0.203 128 K C 2.674 178.880 176.600 -0.657 0.000 1.052 128 K CA 1.459 57.561 56.287 -0.309 0.000 0.948 128 K CB -0.962 31.399 32.500 -0.232 0.000 0.728 128 K HN 0.727 nan 8.250 nan 0.000 0.448 129 A N 1.171 123.543 122.820 -0.747 0.000 1.842 129 A HA -0.070 4.251 4.320 0.002 0.000 0.217 129 A C 2.664 180.034 177.584 -0.357 0.000 1.206 129 A CA 3.861 55.434 52.037 -0.774 0.000 0.630 129 A CB -1.337 17.542 19.000 -0.201 0.000 0.839 129 A HN 0.893 nan 8.150 nan 0.000 0.447 130 K N -1.846 118.441 120.400 -0.189 0.000 2.163 130 K HA -0.356 3.965 4.320 0.002 0.000 0.222 130 K C 2.021 178.567 176.600 -0.089 0.000 0.990 130 K CA 4.113 60.340 56.287 -0.099 0.000 0.959 130 K CB -1.944 30.505 32.500 -0.086 0.000 0.882 130 K HN 1.251 nan 8.250 nan 0.000 0.472 131 E N -1.884 118.247 120.200 -0.115 0.000 2.452 131 E HA 0.336 4.688 4.350 0.002 0.000 0.197 131 E C 2.360 178.931 176.600 -0.049 0.000 1.022 131 E CA 1.070 57.429 56.400 -0.068 0.000 0.890 131 E CB -1.095 28.566 29.700 -0.065 0.000 0.918 131 E HN 1.278 nan 8.360 nan 0.000 0.496 132 Y N 0.003 120.258 120.300 -0.074 0.000 2.352 132 Y HA 0.269 4.820 4.550 0.002 0.000 0.292 132 Y C 2.935 178.874 175.900 0.066 0.000 1.136 132 Y CA 2.012 60.122 58.100 0.017 0.000 1.227 132 Y CB -1.035 37.464 38.460 0.064 0.000 0.991 132 Y HN 0.457 nan 8.280 nan 0.000 0.545 133 V N 0.369 120.310 119.914 0.044 0.000 2.379 133 V HA 0.006 4.127 4.120 0.002 0.000 0.245 133 V C 2.022 178.137 176.094 0.036 0.000 1.044 133 V CA 3.144 65.478 62.300 0.056 0.000 1.036 133 V CB -1.430 30.421 31.823 0.045 0.000 0.664 133 V HN 0.589 nan 8.190 nan 0.000 0.453 134 E N 0.455 120.665 120.200 0.016 0.000 2.371 134 E HA 0.050 4.402 4.350 0.002 0.000 0.194 134 E C 2.228 178.835 176.600 0.013 0.000 1.012 134 E CA 1.640 58.046 56.400 0.011 0.000 0.860 134 E CB -0.744 28.956 29.700 -0.000 0.000 0.811 134 E HN 0.875 nan 8.360 nan 0.000 0.502 135 K N -0.002 120.407 120.400 0.015 0.000 2.007 135 K HA 0.434 4.755 4.320 0.002 0.000 0.206 135 K C 2.440 179.057 176.600 0.028 0.000 1.047 135 K CA 1.682 57.980 56.287 0.019 0.000 0.937 135 K CB -1.101 31.412 32.500 0.020 0.000 0.718 135 K HN 1.019 nan 8.250 nan 0.000 0.438 136 V N -1.243 118.697 119.914 0.043 0.000 3.643 136 V HA 0.521 4.642 4.120 0.002 0.000 0.280 136 V C 1.411 177.533 176.094 0.046 0.000 1.351 136 V CA 1.325 63.652 62.300 0.045 0.000 1.073 136 V CB -0.529 31.327 31.823 0.056 0.000 0.863 136 V HN 1.189 nan 8.190 nan 0.000 0.436 137 G N -0.322 108.505 108.800 0.045 0.000 2.416 137 G HA2 0.476 4.437 3.960 0.002 0.000 0.203 137 G HA3 0.476 4.437 3.960 0.002 0.000 0.203 137 G C -0.106 174.818 174.900 0.040 0.000 1.227 137 G CA -0.208 44.914 45.100 0.037 0.000 1.041 137 G HN 1.986 nan 8.290 nan 0.000 0.546 138 A N 0.321 123.161 122.820 0.033 0.000 2.332 138 A HA 0.815 5.137 4.320 0.002 0.000 0.300 138 A C -0.384 177.223 177.584 0.039 0.000 1.153 138 A CA 0.083 52.137 52.037 0.028 0.000 0.764 138 A CB 0.721 19.726 19.000 0.008 0.000 1.174 138 A HN 0.788 nan 8.150 nan 0.000 0.467 139 P HA -0.238 nan 4.420 nan 0.000 0.222 139 P C 0.692 178.006 177.300 0.024 0.000 0.821 139 P CA 1.177 64.328 63.100 0.085 0.000 1.062 139 P CB -0.067 31.729 31.700 0.160 0.000 0.720 140 I N -1.933 118.669 120.570 0.053 0.000 3.322 140 I HA 0.106 4.277 4.170 0.002 0.000 0.296 140 I C 0.005 176.179 176.117 0.094 0.000 1.101 140 I CA -0.350 61.008 61.300 0.097 0.000 1.166 140 I CB 0.614 38.672 38.000 0.097 0.000 1.475 140 I HN -0.270 nan 8.210 nan 0.000 0.665 141 V N 3.149 123.138 119.914 0.125 0.000 2.686 141 V HA 0.347 4.468 4.120 0.002 0.000 0.306 141 V C -0.704 175.450 176.094 0.099 0.000 1.065 141 V CA -0.582 61.789 62.300 0.118 0.000 0.894 141 V CB 1.985 33.911 31.823 0.172 0.000 1.004 141 V HN 0.297 nan 8.190 nan 0.000 0.424 142 V N 5.416 125.382 119.914 0.086 0.000 2.407 142 V HA 0.545 4.666 4.120 0.002 0.000 0.291 142 V C -0.450 175.691 176.094 0.077 0.000 1.018 142 V CA -0.795 61.560 62.300 0.090 0.000 0.842 142 V CB 1.781 33.660 31.823 0.093 0.000 0.996 142 V HN 0.895 nan 8.190 nan 0.000 0.426 143 K N 3.703 124.143 120.400 0.067 0.000 2.507 143 K HA 0.778 5.099 4.320 0.002 0.000 0.252 143 K C -0.101 176.522 176.600 0.039 0.000 0.943 143 K CA -0.488 55.823 56.287 0.040 0.000 0.808 143 K CB 2.400 34.906 32.500 0.010 0.000 1.142 143 K HN 0.753 nan 8.250 nan 0.000 0.426 144 A N 1.597 124.436 122.820 0.032 0.000 2.555 144 A HA -0.099 4.222 4.320 0.002 0.000 0.233 144 A C 0.846 178.428 177.584 -0.004 0.000 1.060 144 A CA 0.431 52.483 52.037 0.025 0.000 0.759 144 A CB 0.032 19.014 19.000 -0.030 0.000 0.995 144 A HN 0.998 nan 8.150 nan 0.000 0.506 145 D N 1.068 121.479 120.400 0.018 0.000 2.194 145 D HA 0.151 4.792 4.640 0.002 0.000 0.204 145 D C 0.952 177.246 176.300 -0.010 0.000 0.964 145 D CA 1.546 55.554 54.000 0.014 0.000 0.846 145 D CB -0.020 40.805 40.800 0.041 0.000 0.962 145 D HN 0.702 nan 8.370 nan 0.000 0.490 146 G N -0.636 108.150 108.800 -0.023 0.000 2.820 146 G HA2 0.497 4.459 3.960 0.002 0.000 0.291 146 G HA3 0.497 4.459 3.960 0.002 0.000 0.291 146 G C -0.753 174.093 174.900 -0.090 0.000 1.323 146 G CA -0.838 44.238 45.100 -0.040 0.000 1.055 146 G HN 0.182 nan 8.290 nan 0.000 0.520 147 L N 0.804 121.981 121.223 -0.078 0.000 2.562 147 L HA 0.257 4.598 4.340 0.002 0.000 0.271 147 L C 1.061 177.831 176.870 -0.165 0.000 1.167 147 L CA -0.058 54.723 54.840 -0.099 0.000 0.917 147 L CB 0.866 42.894 42.059 -0.052 0.000 1.187 147 L HN 0.576 nan 8.230 nan 0.000 0.482 148 A N 3.975 126.609 122.820 -0.309 0.000 2.637 148 A HA 0.567 4.888 4.320 0.002 0.000 0.293 148 A C 1.103 178.500 177.584 -0.313 0.000 1.216 148 A CA 0.222 51.891 52.037 -0.614 0.000 0.956 148 A CB 0.184 18.241 19.000 -1.572 0.000 1.174 148 A HN 1.024 nan 8.150 nan 0.000 0.525 149 A N -1.074 121.675 122.820 -0.119 0.000 2.667 149 A HA 0.193 4.515 4.320 0.002 0.000 0.298 149 A C 2.010 179.581 177.584 -0.022 0.000 1.483 149 A CA 1.327 53.349 52.037 -0.026 0.000 0.738 149 A CB -1.919 17.104 19.000 0.038 0.000 1.067 149 A HN 2.515 nan 8.150 nan 0.000 0.451 150 G N -0.787 107.982 108.800 -0.050 0.000 2.284 150 G HA2 -0.418 3.544 3.960 0.002 0.000 0.268 150 G HA3 -0.418 3.544 3.960 0.002 0.000 0.268 150 G C 0.772 175.634 174.900 -0.064 0.000 0.980 150 G CA 1.312 46.390 45.100 -0.037 0.000 0.631 150 G HN 1.101 nan 8.290 nan 0.000 0.548 151 K N 0.825 121.163 120.400 -0.102 0.000 2.589 151 K HA 0.234 4.555 4.320 0.002 0.000 0.204 151 K C 2.034 178.559 176.600 -0.126 0.000 1.029 151 K CA 0.569 56.833 56.287 -0.039 0.000 1.177 151 K CB -0.075 32.495 32.500 0.117 0.000 0.902 151 K HN 0.384 nan 8.250 nan 0.000 0.501 152 G N -0.042 108.613 108.800 -0.241 0.000 2.850 152 G HA2 0.127 4.088 3.960 0.002 0.000 0.211 152 G HA3 0.127 4.088 3.960 0.002 0.000 0.211 152 G C 0.217 175.072 174.900 -0.076 0.000 1.124 152 G CA -0.083 44.843 45.100 -0.291 0.000 0.769 152 G HN 0.231 nan 8.290 nan 0.000 0.535 153 A N 0.361 123.162 122.820 -0.032 0.000 2.290 153 A HA 0.661 4.982 4.320 0.002 0.000 0.310 153 A C -0.912 176.695 177.584 0.038 0.000 1.202 153 A CA -0.367 51.676 52.037 0.010 0.000 0.837 153 A CB 1.628 20.630 19.000 0.004 0.000 1.139 153 A HN 0.292 nan 8.150 nan 0.000 0.509 154 V N 4.242 124.187 119.914 0.053 0.000 2.305 154 V HA 0.176 4.297 4.120 0.002 0.000 0.275 154 V C -0.052 176.066 176.094 0.040 0.000 1.020 154 V CA -0.589 61.741 62.300 0.050 0.000 0.811 154 V CB 1.042 32.901 31.823 0.060 0.000 1.031 154 V HN 0.643 nan 8.190 nan 0.000 0.439 155 V N 3.595 123.525 119.914 0.027 0.000 2.493 155 V HA 0.033 4.155 4.120 0.002 0.000 0.292 155 V C 0.420 176.475 176.094 -0.064 0.000 1.016 155 V CA 0.080 62.368 62.300 -0.021 0.000 1.097 155 V CB 0.335 32.106 31.823 -0.087 0.000 0.947 155 V HN 0.950 nan 8.190 nan 0.000 0.479 156 C N 4.881 124.141 119.300 -0.067 0.000 2.271 156 C HA 0.370 4.831 4.460 0.002 0.000 0.323 156 C C 1.462 176.391 174.990 -0.103 0.000 1.245 156 C CA -0.742 58.240 59.018 -0.059 0.000 1.548 156 C CB 0.224 27.958 27.740 -0.010 0.000 2.214 156 C HN 0.977 nan 8.230 nan 0.000 0.477 157 E N 0.971 121.100 120.200 -0.117 0.000 2.153 157 E HA -0.083 4.269 4.350 0.002 0.000 0.194 157 E C 1.236 177.799 176.600 -0.061 0.000 0.988 157 E CA 1.173 57.505 56.400 -0.113 0.000 0.811 157 E CB 0.061 29.703 29.700 -0.096 0.000 0.746 157 E HN 0.879 nan 8.360 nan 0.000 0.466 158 T N -4.476 110.054 114.554 -0.040 0.000 2.916 158 T HA 0.571 4.922 4.350 0.002 0.000 0.292 158 T C 1.384 176.079 174.700 -0.008 0.000 1.055 158 T CA -0.354 61.734 62.100 -0.020 0.000 1.009 158 T CB 1.441 70.299 68.868 -0.017 0.000 1.118 158 T HN -0.135 nan 8.240 nan 0.000 0.497 159 V N 0.627 120.541 119.914 0.000 0.000 2.392 159 V HA 0.051 4.172 4.120 0.002 0.000 0.249 159 V C 2.858 178.956 176.094 0.007 0.000 1.059 159 V CA 2.970 65.275 62.300 0.008 0.000 1.051 159 V CB -1.895 29.933 31.823 0.009 0.000 0.658 159 V HN 1.144 nan 8.190 nan 0.000 0.455 160 E N 0.598 120.799 120.200 0.001 0.000 2.077 160 E HA -0.230 4.121 4.350 0.002 0.000 0.193 160 E C 2.397 178.998 176.600 0.002 0.000 0.989 160 E CA 2.842 59.243 56.400 0.001 0.000 0.800 160 E CB -1.039 28.659 29.700 -0.003 0.000 0.746 160 E HN 0.940 nan 8.360 nan 0.000 0.452 161 K N 0.282 120.682 120.400 -0.001 0.000 2.097 161 K HA 0.390 4.711 4.320 0.002 0.000 0.205 161 K C 2.667 179.274 176.600 0.011 0.000 1.050 161 K CA 1.640 57.927 56.287 0.000 0.000 0.938 161 K CB -0.952 31.542 32.500 -0.010 0.000 0.718 161 K HN 0.773 nan 8.250 nan 0.000 0.442 162 A N 1.048 123.877 122.820 0.015 0.000 1.873 162 A HA 0.186 4.508 4.320 0.002 0.000 0.215 162 A C 2.758 180.364 177.584 0.038 0.000 1.186 162 A CA 2.556 54.612 52.037 0.032 0.000 0.616 162 A CB -0.906 18.117 19.000 0.039 0.000 0.823 162 A HN 1.080 nan 8.150 nan 0.000 0.442 163 I N -0.490 120.096 120.570 0.026 0.000 2.394 163 I HA 0.090 4.261 4.170 0.002 0.000 0.251 163 I C 2.577 178.706 176.117 0.020 0.000 1.136 163 I CA 2.567 63.881 61.300 0.022 0.000 1.425 163 I CB -2.099 35.907 38.000 0.010 0.000 1.079 163 I HN 0.665 nan 8.210 nan 0.000 0.425 164 E N 0.601 120.810 120.200 0.016 0.000 2.110 164 E HA -0.187 4.164 4.350 0.002 0.000 0.193 164 E C 2.313 178.925 176.600 0.020 0.000 0.988 164 E CA 2.493 58.900 56.400 0.012 0.000 0.804 164 E CB -1.843 27.860 29.700 0.006 0.000 0.745 164 E HN 0.925 nan 8.360 nan 0.000 0.458 165 T N 0.264 114.837 114.554 0.032 0.000 2.737 165 T HA 0.205 4.557 4.350 0.002 0.000 0.265 165 T C 2.525 177.263 174.700 0.063 0.000 1.038 165 T CA 3.314 65.444 62.100 0.050 0.000 1.144 165 T CB -0.917 67.987 68.868 0.059 0.000 0.866 165 T HN 0.996 nan 8.240 nan 0.000 0.434 166 L N 1.505 122.766 121.223 0.063 0.000 2.079 166 L HA 0.193 4.534 4.340 0.002 0.000 0.210 166 L C 2.614 179.518 176.870 0.055 0.000 1.081 166 L CA 3.024 57.908 54.840 0.074 0.000 0.752 166 L CB -2.172 39.931 42.059 0.074 0.000 0.896 166 L HN 0.757 nan 8.230 nan 0.000 0.433 167 D N -0.636 119.785 120.400 0.035 0.000 2.097 167 D HA -0.145 4.496 4.640 0.002 0.000 0.195 167 D C 2.533 178.840 176.300 0.013 0.000 0.989 167 D CA 3.332 57.344 54.000 0.019 0.000 0.827 167 D CB -0.548 40.257 40.800 0.008 0.000 0.966 167 D HN 0.805 nan 8.370 nan 0.000 0.456 168 R N -1.142 119.363 120.500 0.008 0.000 2.092 168 R HA 0.240 4.582 4.340 0.002 0.000 0.231 168 R C 2.661 178.955 176.300 -0.011 0.000 1.119 168 R CA 2.323 58.410 56.100 -0.022 0.000 0.970 168 R CB -1.999 28.279 30.300 -0.038 0.000 0.864 168 R HN 0.994 nan 8.270 nan 0.000 0.440 169 F N 0.214 120.196 119.950 0.053 0.000 2.094 169 F HA 0.365 4.893 4.527 0.002 0.000 0.291 169 F C 3.062 178.917 175.800 0.091 0.000 1.109 169 F CA 2.027 60.097 58.000 0.117 0.000 1.221 169 F CB -1.000 38.102 39.000 0.168 0.000 1.014 169 F HN 0.506 nan 8.300 nan 0.000 0.473 170 L N 0.290 121.559 121.223 0.077 0.000 2.168 170 L HA 0.171 4.512 4.340 0.002 0.000 0.203 170 L C 2.095 178.992 176.870 0.045 0.000 1.078 170 L CA 2.202 57.084 54.840 0.070 0.000 0.780 170 L CB -2.443 39.661 42.059 0.075 0.000 0.939 170 L HN 0.759 nan 8.230 nan 0.000 0.451 171 N N 0.263 118.981 118.700 0.030 0.000 2.197 171 N HA -0.034 4.707 4.740 0.002 0.000 0.184 171 N C 2.315 177.829 175.510 0.007 0.000 1.030 171 N CA 2.344 55.403 53.050 0.016 0.000 0.851 171 N CB -0.575 37.917 38.487 0.009 0.000 1.003 171 N HN 0.788 nan 8.380 nan 0.000 0.430 172 K N -0.643 119.754 120.400 -0.004 0.000 2.228 172 K HA 0.476 4.797 4.320 0.002 0.000 0.202 172 K C 1.719 178.304 176.600 -0.025 0.000 1.051 172 K CA 1.894 58.168 56.287 -0.023 0.000 0.960 172 K CB -1.275 31.199 32.500 -0.045 0.000 0.743 172 K HN 1.609 nan 8.250 nan 0.000 0.458 173 K N -1.708 118.687 120.400 -0.008 0.000 3.096 173 K HA -0.100 4.221 4.320 0.002 0.000 0.266 173 K C 1.616 178.193 176.600 -0.038 0.000 1.043 173 K CA 1.804 58.098 56.287 0.012 0.000 0.758 173 K CB -3.231 29.284 32.500 0.026 0.000 1.260 173 K HN 1.621 nan 8.250 nan 0.000 0.481 174 I N -1.695 118.785 120.570 -0.150 0.000 2.315 174 I HA 0.193 4.364 4.170 0.002 0.000 0.251 174 I C 2.182 178.075 176.117 -0.373 0.000 1.125 174 I CA 2.356 63.449 61.300 -0.345 0.000 1.392 174 I CB -0.806 36.837 38.000 -0.596 0.000 1.065 174 I HN 0.780 nan 8.210 nan 0.000 0.424 175 F N 0.886 120.847 119.950 0.019 0.000 2.660 175 F HA 0.533 5.062 4.527 0.002 0.000 0.302 175 F C 1.700 177.512 175.800 0.019 0.000 1.103 175 F CA 0.027 58.039 58.000 0.020 0.000 1.340 175 F CB -0.480 38.533 39.000 0.022 0.000 1.048 175 F HN 0.558 nan 8.300 nan 0.000 0.551 176 G N 0.936 109.818 108.800 0.136 0.000 2.574 176 G HA2 -0.468 3.493 3.960 0.002 0.000 0.286 176 G HA3 -0.468 3.493 3.960 0.002 0.000 0.286 176 G C 1.124 176.082 174.900 0.096 0.000 1.212 176 G CA 0.527 45.685 45.100 0.096 0.000 0.979 176 G HN 0.263 nan 8.290 nan 0.000 0.557 177 K N 0.753 121.198 120.400 0.076 0.000 2.360 177 K HA 0.080 4.402 4.320 0.002 0.000 0.201 177 K C 2.638 179.276 176.600 0.064 0.000 1.046 177 K CA 2.100 58.423 56.287 0.060 0.000 0.945 177 K CB -0.223 32.304 32.500 0.044 0.000 0.750 177 K HN 0.759 nan 8.250 nan 0.000 0.464 178 S N -1.587 114.162 115.700 0.081 0.000 2.524 178 S HA 0.027 4.498 4.470 0.002 0.000 0.215 178 S C 1.350 176.006 174.600 0.092 0.000 0.986 178 S CA 0.331 58.571 58.200 0.067 0.000 0.911 178 S CB 0.235 63.460 63.200 0.042 0.000 0.805 178 S HN 0.247 nan 8.310 nan 0.000 0.501 179 S N 1.358 117.147 115.700 0.148 0.000 2.511 179 S HA 0.169 4.641 4.470 0.002 0.000 0.214 179 S C 0.873 175.547 174.600 0.124 0.000 0.997 179 S CA -0.346 57.958 58.200 0.173 0.000 0.908 179 S CB -0.506 62.860 63.200 0.276 0.000 0.803 179 S HN 0.689 nan 8.310 nan 0.000 0.504 180 E N 1.817 122.077 120.200 0.100 0.000 2.322 180 E HA 0.162 4.513 4.350 0.002 0.000 0.195 180 E C 0.246 176.899 176.600 0.088 0.000 1.198 180 E CA -0.016 56.435 56.400 0.085 0.000 1.132 180 E CB -0.231 29.511 29.700 0.070 0.000 1.213 180 E HN 0.365 nan 8.360 nan 0.000 0.450 181 R N 0.984 121.542 120.500 0.095 0.000 2.522 181 R HA 0.205 4.547 4.340 0.002 0.000 0.273 181 R C -0.998 175.362 176.300 0.100 0.000 1.133 181 R CA -0.458 55.702 56.100 0.100 0.000 0.969 181 R CB 1.706 32.057 30.300 0.085 0.000 1.235 181 R HN 0.101 nan 8.270 nan 0.000 0.433 182 V N 0.695 120.681 119.914 0.120 0.000 3.234 182 V HA 0.851 4.972 4.120 0.002 0.000 0.317 182 V C -0.869 175.257 176.094 0.054 0.000 1.147 182 V CA -0.526 61.839 62.300 0.108 0.000 1.037 182 V CB 2.140 34.057 31.823 0.156 0.000 1.148 182 V HN 0.380 nan 8.190 nan 0.000 0.455 183 V N 1.907 121.848 119.914 0.045 0.000 2.686 183 V HA 0.555 4.676 4.120 0.002 0.000 0.306 183 V C -1.250 174.864 176.094 0.034 0.000 1.065 183 V CA -0.196 62.110 62.300 0.010 0.000 0.894 183 V CB 1.496 33.322 31.823 0.005 0.000 1.004 183 V HN 0.800 nan 8.190 nan 0.000 0.424 184 I N 4.154 124.725 120.570 0.001 0.000 2.437 184 I HA 0.517 4.688 4.170 0.002 0.000 0.279 184 I C 0.135 176.294 176.117 0.070 0.000 1.028 184 I CA -0.896 60.444 61.300 0.067 0.000 1.142 184 I CB 1.309 39.407 38.000 0.164 0.000 1.266 184 I HN 0.771 nan 8.210 nan 0.000 0.461 185 E N 4.469 124.721 120.200 0.086 0.000 2.235 185 E HA 0.579 4.931 4.350 0.002 0.000 0.265 185 E C -0.906 175.752 176.600 0.096 0.000 0.940 185 E CA -0.967 55.486 56.400 0.088 0.000 0.819 185 E CB 1.504 31.246 29.700 0.069 0.000 1.206 185 E HN 0.574 nan 8.360 nan 0.000 0.409 186 E N 0.960 121.207 120.200 0.079 0.000 2.414 186 E HA 0.061 4.412 4.350 0.002 0.000 0.263 186 E C -0.841 175.820 176.600 0.102 0.000 1.000 186 E CA -0.477 55.975 56.400 0.087 0.000 0.914 186 E CB 0.274 30.005 29.700 0.051 0.000 0.948 186 E HN 0.414 nan 8.360 nan 0.000 0.444 187 F N 4.108 124.071 119.950 0.021 0.000 2.494 187 F HA 0.173 4.701 4.527 0.002 0.000 0.369 187 F C -0.692 175.115 175.800 0.012 0.000 1.098 187 F CA -0.383 57.627 58.000 0.015 0.000 1.154 187 F CB 0.157 39.168 39.000 0.018 0.000 1.103 187 F HN 0.376 nan 8.300 nan 0.000 0.549 188 L N 6.213 126.998 121.223 -0.731 0.000 2.334 188 L HA 0.398 4.740 4.340 0.002 0.000 0.277 188 L C -0.081 176.355 176.870 -0.724 0.000 1.075 188 L CA -0.626 53.888 54.840 -0.544 0.000 0.804 188 L CB 1.032 42.898 42.059 -0.321 0.000 1.174 188 L HN 0.521 nan 8.230 nan 0.000 0.438 189 E N 1.267 121.257 120.200 -0.350 0.000 2.207 189 E HA 0.783 5.134 4.350 0.002 0.000 0.270 189 E C -0.160 176.384 176.600 -0.094 0.000 0.927 189 E CA -0.673 55.616 56.400 -0.185 0.000 0.799 189 E CB 2.430 32.101 29.700 -0.049 0.000 1.172 189 E HN 0.784 nan 8.360 nan 0.000 0.404 190 G N 1.345 110.121 108.800 -0.041 0.000 2.369 190 G HA2 -0.055 3.907 3.960 0.002 0.000 0.295 190 G HA3 -0.055 3.907 3.960 0.002 0.000 0.295 190 G C -1.346 173.564 174.900 0.017 0.000 1.298 190 G CA -0.952 44.144 45.100 -0.007 0.000 0.940 190 G HN 0.346 nan 8.290 nan 0.000 0.536 191 E N 1.046 121.271 120.200 0.042 0.000 2.313 191 E HA 0.300 4.651 4.350 0.002 0.000 0.276 191 E C 0.220 176.826 176.600 0.010 0.000 1.031 191 E CA -0.077 56.356 56.400 0.056 0.000 0.857 191 E CB 1.284 31.054 29.700 0.117 0.000 1.040 191 E HN 0.532 nan 8.360 nan 0.000 0.408 192 E N 0.771 120.971 120.200 0.000 0.000 2.319 192 E HA 0.634 4.986 4.350 0.002 0.000 0.268 192 E C -0.512 176.074 176.600 -0.024 0.000 1.050 192 E CA -0.753 55.636 56.400 -0.018 0.000 0.878 192 E CB 1.429 31.120 29.700 -0.014 0.000 1.066 192 E HN 0.494 nan 8.360 nan 0.000 0.406 193 A N 1.355 124.164 122.820 -0.019 0.000 2.581 193 A HA 0.621 4.942 4.320 0.002 0.000 0.290 193 A C -1.271 176.329 177.584 0.028 0.000 1.119 193 A CA -0.831 51.188 52.037 -0.029 0.000 0.670 193 A CB 1.784 20.760 19.000 -0.040 0.000 1.280 193 A HN 0.425 nan 8.150 nan 0.000 0.425 194 S N -0.441 115.279 115.700 0.034 0.000 2.500 194 S HA 0.650 5.121 4.470 0.002 0.000 0.301 194 S C -1.498 173.198 174.600 0.160 0.000 1.092 194 S CA -0.239 58.045 58.200 0.139 0.000 1.030 194 S CB 1.187 64.382 63.200 -0.007 0.000 1.031 194 S HN 0.627 nan 8.310 nan 0.000 0.483 195 Y N 2.255 122.618 120.300 0.106 0.000 2.352 195 Y HA 0.678 5.231 4.550 0.005 0.000 0.339 195 Y C -1.245 174.734 175.900 0.132 0.000 0.992 195 Y CA -0.908 57.239 58.100 0.079 0.000 1.100 195 Y CB 0.661 39.159 38.460 0.063 0.000 1.192 195 Y HN 0.513 nan 8.280 nan 0.000 0.458 196 I N 6.287 126.654 120.570 -0.339 0.000 2.545 196 I HA 0.548 4.719 4.170 0.002 0.000 0.292 196 I C -0.943 175.083 176.117 -0.153 0.000 1.040 196 I CA -0.806 60.425 61.300 -0.116 0.000 1.068 196 I CB 1.972 39.889 38.000 -0.138 0.000 1.251 196 I HN 0.410 nan 8.210 nan 0.000 0.424 197 V N 3.114 123.080 119.914 0.086 0.000 2.962 197 V HA 0.683 4.804 4.120 0.002 0.000 0.313 197 V C -0.376 175.876 176.094 0.263 0.000 1.099 197 V CA -1.035 61.356 62.300 0.151 0.000 0.971 197 V CB 2.051 34.038 31.823 0.273 0.000 1.028 197 V HN 0.603 nan 8.190 nan 0.000 0.430 198 M N 3.795 123.535 119.600 0.234 0.000 2.146 198 M HA 0.547 5.028 4.480 0.002 0.000 0.357 198 M C -0.685 175.815 176.300 0.334 0.000 1.261 198 M CA 0.006 55.459 55.300 0.255 0.000 1.106 198 M CB 1.021 33.538 32.600 -0.137 0.000 1.612 198 M HN 0.532 nan 8.290 nan 0.000 0.470 199 I N 3.167 123.991 120.570 0.423 0.000 2.377 199 I HA 0.293 4.464 4.170 0.002 0.000 0.293 199 I C -0.207 176.184 176.117 0.458 0.000 0.987 199 I CA -0.496 61.045 61.300 0.403 0.000 1.185 199 I CB 1.413 39.407 38.000 -0.010 0.000 1.341 199 I HN 0.661 nan 8.210 nan 0.000 0.455 200 N N 4.957 123.811 118.700 0.258 0.000 2.576 200 N HA 0.412 5.153 4.740 0.002 0.000 0.269 200 N C 0.157 175.623 175.510 -0.074 0.000 1.058 200 N CA 0.561 53.481 53.050 -0.216 0.000 0.860 200 N CB 1.369 39.308 38.487 -0.914 0.000 1.249 200 N HN 0.879 nan 8.380 nan 0.000 0.525 201 G N 3.708 112.537 108.800 0.049 0.000 2.665 201 G HA2 -0.376 3.585 3.960 0.002 0.000 0.326 201 G HA3 -0.376 3.585 3.960 0.002 0.000 0.326 201 G C 0.343 175.316 174.900 0.122 0.000 1.231 201 G CA 0.898 46.123 45.100 0.209 0.000 0.992 201 G HN 0.738 nan 8.290 nan 0.000 0.549 202 D N 1.627 122.091 120.400 0.106 0.000 2.325 202 D HA 0.184 4.825 4.640 0.002 0.000 0.225 202 D C 1.071 177.460 176.300 0.148 0.000 1.096 202 D CA 0.234 54.297 54.000 0.106 0.000 0.844 202 D CB 0.165 41.009 40.800 0.075 0.000 0.925 202 D HN 0.559 nan 8.370 nan 0.000 0.513 203 R N -0.070 120.525 120.500 0.158 0.000 2.787 203 R HA 0.559 4.901 4.340 0.002 0.000 0.271 203 R C -1.153 175.389 176.300 0.404 0.000 0.993 203 R CA -0.918 55.309 56.100 0.213 0.000 0.993 203 R CB 1.521 31.902 30.300 0.135 0.000 1.155 203 R HN 0.148 nan 8.270 nan 0.000 0.486 204 Y N -2.103 118.366 120.300 0.283 0.000 2.436 204 Y HA 0.560 5.111 4.550 0.001 0.000 0.327 204 Y C -1.798 174.215 175.900 0.189 0.000 1.138 204 Y CA -1.224 57.042 58.100 0.276 0.000 1.042 204 Y CB 1.037 39.596 38.460 0.166 0.000 1.302 204 Y HN 0.213 nan 8.280 nan 0.000 0.439 205 V N 4.805 124.749 119.914 0.050 0.000 2.448 205 V HA 0.584 4.705 4.120 0.002 0.000 0.295 205 V C -2.378 173.740 176.094 0.041 0.000 1.025 205 V CA -2.155 60.094 62.300 -0.085 0.000 0.859 205 V CB 1.493 33.197 31.823 -0.198 0.000 0.988 205 V HN 0.676 nan 8.190 nan 0.000 0.431 206 P HA 0.405 nan 4.420 nan 0.000 0.274 206 P C -0.777 176.482 177.300 -0.067 0.000 1.246 206 P CA -0.296 62.817 63.100 0.022 0.000 0.795 206 P CB 0.951 32.700 31.700 0.083 0.000 1.006 207 L N 0.988 122.099 121.223 -0.187 0.000 2.333 207 L HA 0.492 4.833 4.340 0.002 0.000 0.263 207 L C -2.315 174.429 176.870 -0.210 0.000 1.014 207 L CA -2.693 52.056 54.840 -0.151 0.000 0.820 207 L CB 2.113 44.098 42.059 -0.124 0.000 1.352 207 L HN 0.153 nan 8.230 nan 0.000 0.421 208 P HA -0.068 nan 4.420 nan 0.000 0.267 208 P C -0.472 176.719 177.300 -0.182 0.000 1.175 208 P CA 0.229 63.243 63.100 -0.143 0.000 0.763 208 P CB 0.269 31.901 31.700 -0.114 0.000 0.795 209 T N -0.759 113.717 114.554 -0.130 0.000 2.788 209 T HA 0.636 4.987 4.350 0.002 0.000 0.280 209 T C -0.070 174.539 174.700 -0.151 0.000 0.984 209 T CA -0.450 61.585 62.100 -0.109 0.000 0.972 209 T CB 0.642 69.504 68.868 -0.010 0.000 1.039 209 T HN 0.549 nan 8.240 nan 0.000 0.530 210 S N -0.250 115.340 115.700 -0.182 0.000 2.578 210 S HA 0.380 4.851 4.470 0.002 0.000 0.285 210 S C -1.606 172.793 174.600 -0.335 0.000 1.126 210 S CA -1.050 56.977 58.200 -0.287 0.000 0.878 210 S CB 1.421 64.463 63.200 -0.263 0.000 1.091 210 S HN 1.151 nan 8.310 nan 0.000 0.450 211 Q N 1.329 120.802 119.800 -0.544 0.000 2.337 211 Q HA 0.504 4.845 4.340 0.002 0.000 0.270 211 Q C -1.699 174.117 176.000 -0.305 0.000 1.043 211 Q CA -0.501 55.050 55.803 -0.420 0.000 0.794 211 Q CB 1.847 30.314 28.738 -0.452 0.000 1.281 211 Q HN 0.760 nan 8.270 nan 0.000 0.446 212 D N 1.010 121.305 120.400 -0.175 0.000 2.340 212 D HA 0.277 4.918 4.640 0.002 0.000 0.251 212 D C -1.321 174.904 176.300 -0.125 0.000 1.080 212 D CA -0.006 53.973 54.000 -0.034 0.000 0.971 212 D CB 0.793 41.591 40.800 -0.004 0.000 1.137 212 D HN 0.567 nan 8.370 nan 0.000 0.475 213 H N 1.270 120.384 119.070 0.074 0.000 2.953 213 H HA 0.258 4.815 4.556 0.001 0.000 0.290 213 H C 0.577 175.965 175.328 0.100 0.000 1.113 213 H CA -0.569 55.538 56.048 0.098 0.000 1.454 213 H CB 1.486 31.319 29.762 0.117 0.000 1.525 213 H HN 0.165 nan 8.280 nan 0.000 0.505 214 K N 1.327 121.816 120.400 0.149 0.000 2.103 214 K HA 0.059 4.380 4.320 0.002 0.000 0.204 214 K C 0.742 177.419 176.600 0.127 0.000 1.052 214 K CA 0.466 56.831 56.287 0.128 0.000 0.945 214 K CB 0.303 32.858 32.500 0.091 0.000 0.722 214 K HN 0.368 nan 8.250 nan 0.000 0.443 215 R N 1.404 121.979 120.500 0.126 0.000 2.694 215 R HA -0.015 4.326 4.340 0.002 0.000 0.268 215 R C 1.553 177.940 176.300 0.144 0.000 1.061 215 R CA -0.079 56.088 56.100 0.111 0.000 1.133 215 R CB 0.376 30.736 30.300 0.101 0.000 1.020 215 R HN 0.047 nan 8.270 nan 0.000 0.475 216 L N 2.448 123.742 121.223 0.118 0.000 2.093 216 L HA -0.002 4.339 4.340 0.002 0.000 0.208 216 L C 0.608 177.652 176.870 0.290 0.000 1.085 216 L CA 1.786 56.734 54.840 0.180 0.000 0.755 216 L CB 0.078 42.173 42.059 0.059 0.000 0.904 216 L HN 0.390 nan 8.230 nan 0.000 0.435 217 L N -1.142 120.190 121.223 0.182 0.000 2.304 217 L HA 0.345 4.687 4.340 0.002 0.000 0.268 217 L C -0.373 176.581 176.870 0.140 0.000 1.010 217 L CA -1.345 53.603 54.840 0.180 0.000 0.813 217 L CB 0.773 42.886 42.059 0.089 0.000 1.315 217 L HN -0.164 nan 8.230 nan 0.000 0.445 218 D N 0.499 120.966 120.400 0.111 0.000 2.399 218 D HA 0.068 4.709 4.640 0.002 0.000 0.241 218 D C 0.104 176.446 176.300 0.070 0.000 1.133 218 D CA 0.397 54.444 54.000 0.077 0.000 0.890 218 D CB 0.497 41.322 40.800 0.041 0.000 1.201 218 D HN 0.481 nan 8.370 nan 0.000 0.432 219 E N 0.746 120.989 120.200 0.073 0.000 2.476 219 E HA -0.234 4.117 4.350 0.002 0.000 0.251 219 E C -0.946 175.701 176.600 0.077 0.000 1.130 219 E CA 0.414 56.856 56.400 0.069 0.000 0.736 219 E CB -0.945 28.783 29.700 0.047 0.000 1.298 219 E HN 0.529 nan 8.360 nan 0.000 0.400 220 D N -0.486 119.974 120.400 0.100 0.000 2.746 220 D HA -0.171 4.470 4.640 0.002 0.000 0.241 220 D C -0.160 176.185 176.300 0.074 0.000 1.140 220 D CA 1.490 55.551 54.000 0.101 0.000 0.707 220 D CB -0.485 40.374 40.800 0.097 0.000 1.034 220 D HN 0.367 nan 8.370 nan 0.000 0.423 221 K N -0.402 120.039 120.400 0.069 0.000 2.395 221 K HA 0.728 5.050 4.320 0.002 0.000 0.247 221 K C 0.588 177.213 176.600 0.042 0.000 0.973 221 K CA -0.122 56.193 56.287 0.046 0.000 0.828 221 K CB 2.307 34.829 32.500 0.036 0.000 1.272 221 K HN 0.260 nan 8.250 nan 0.000 0.439 222 G N 1.281 110.092 108.800 0.019 0.000 2.549 222 G HA2 -0.131 3.830 3.960 0.002 0.000 0.404 222 G HA3 -0.131 3.830 3.960 0.002 0.000 0.404 222 G C -2.896 172.004 174.900 -0.001 0.000 1.292 222 G CA -1.176 43.925 45.100 0.002 0.000 0.935 222 G HN 0.416 nan 8.290 nan 0.000 0.512 223 P HA 0.186 nan 4.420 nan 0.000 0.271 223 P C -0.447 176.840 177.300 -0.022 0.000 1.244 223 P CA -0.343 62.738 63.100 -0.032 0.000 0.793 223 P CB 0.522 32.182 31.700 -0.066 0.000 0.984 224 N N -0.221 118.465 118.700 -0.022 0.000 2.405 224 N HA 0.266 5.007 4.740 0.002 0.000 0.299 224 N C -0.311 175.177 175.510 -0.036 0.000 1.075 224 N CA -0.141 52.910 53.050 0.002 0.000 0.884 224 N CB 1.450 39.947 38.487 0.016 0.000 1.194 224 N HN 0.466 nan 8.380 nan 0.000 0.491 225 T N -1.101 113.445 114.554 -0.013 0.000 2.804 225 T HA 0.487 4.838 4.350 0.002 0.000 0.272 225 T C 1.093 175.839 174.700 0.076 0.000 0.986 225 T CA -0.516 61.554 62.100 -0.051 0.000 0.999 225 T CB 0.813 69.699 68.868 0.030 0.000 1.307 225 T HN 0.330 nan 8.240 nan 0.000 0.586 226 G N -1.154 107.765 108.800 0.197 0.000 3.088 226 G HA2 0.494 4.456 3.960 0.002 0.000 0.212 226 G HA3 0.494 4.456 3.960 0.002 0.000 0.212 226 G C 0.798 175.793 174.900 0.158 0.000 1.173 226 G CA -0.099 45.106 45.100 0.174 0.000 0.779 226 G HN 1.632 nan 8.290 nan 0.000 0.540 227 G N -0.268 108.639 108.800 0.179 0.000 3.363 227 G HA2 0.005 3.967 3.960 0.002 0.000 0.685 227 G HA3 0.005 3.967 3.960 0.002 0.000 0.685 227 G C 0.147 175.156 174.900 0.182 0.000 1.199 227 G CA -0.534 44.663 45.100 0.162 0.000 0.946 227 G HN -0.015 nan 8.290 nan 0.000 0.558 228 M N 1.018 120.735 119.600 0.196 0.000 2.371 228 M HA 0.377 4.858 4.480 0.002 0.000 0.246 228 M C 1.160 177.521 176.300 0.102 0.000 1.103 228 M CA 0.532 55.935 55.300 0.172 0.000 1.010 228 M CB 0.004 32.726 32.600 0.205 0.000 1.457 228 M HN 1.913 nan 8.290 nan 0.000 0.486 229 G N -0.262 108.610 108.800 0.120 0.000 2.361 229 G HA2 0.589 4.550 3.960 0.002 0.000 0.299 229 G HA3 0.589 4.550 3.960 0.002 0.000 0.299 229 G C -2.135 172.891 174.900 0.210 0.000 1.544 229 G CA -0.264 44.880 45.100 0.074 0.000 0.860 229 G HN 0.341 nan 8.290 nan 0.000 0.610 230 A N -0.246 122.662 122.820 0.146 0.000 2.594 230 A HA 1.060 5.382 4.320 0.002 0.000 0.291 230 A C -1.162 176.514 177.584 0.152 0.000 1.105 230 A CA -0.427 51.688 52.037 0.130 0.000 0.694 230 A CB 1.676 20.657 19.000 -0.031 0.000 1.291 230 A HN 2.335 nan 8.150 nan 0.000 0.410 231 Y N -1.618 118.715 120.300 0.054 0.000 2.638 231 Y HA 0.865 5.416 4.550 0.001 0.000 0.335 231 Y C -0.604 175.321 175.900 0.043 0.000 1.155 231 Y CA -0.738 57.391 58.100 0.049 0.000 1.046 231 Y CB 1.194 39.701 38.460 0.079 0.000 1.303 231 Y HN 1.054 nan 8.280 nan 0.000 0.460 232 S N 2.771 118.558 115.700 0.145 0.000 2.543 232 S HA 0.595 5.066 4.470 0.002 0.000 0.273 232 S C -3.261 171.411 174.600 0.119 0.000 1.152 232 S CA -1.339 56.880 58.200 0.030 0.000 0.910 232 S CB 2.029 65.200 63.200 -0.048 0.000 1.105 232 S HN 0.635 nan 8.310 nan 0.000 0.465 233 P HA 0.214 nan 4.420 nan 0.000 0.277 233 P C -0.701 176.665 177.300 0.110 0.000 1.240 233 P CA -0.244 62.841 63.100 -0.025 0.000 0.798 233 P CB 0.955 32.590 31.700 -0.108 0.000 0.979 234 T N 2.720 117.274 114.554 -0.000 0.000 2.743 234 T HA 0.276 4.627 4.350 0.002 0.000 0.293 234 T C -1.188 173.547 174.700 0.058 0.000 0.945 234 T CA -2.257 59.883 62.100 0.067 0.000 1.030 234 T CB 0.203 68.986 68.868 -0.140 0.000 0.912 234 T HN 0.306 nan 8.240 nan 0.000 0.483 235 P HA -0.033 nan 4.420 nan 0.000 0.230 235 P C 1.674 178.729 177.300 -0.408 0.000 1.158 235 P CA 0.408 63.483 63.100 -0.041 0.000 0.769 235 P CB 0.082 31.851 31.700 0.115 0.000 0.807 236 V N 0.579 120.222 119.914 -0.452 0.000 2.313 236 V HA -0.200 3.921 4.120 0.002 0.000 0.253 236 V C 1.681 177.607 176.094 -0.280 0.000 1.070 236 V CA 1.609 63.621 62.300 -0.479 0.000 1.057 236 V CB -0.698 31.023 31.823 -0.171 0.000 0.653 236 V HN 0.106 nan 8.190 nan 0.000 0.450 237 I N 1.030 121.513 120.570 -0.146 0.000 2.412 237 I HA 0.244 4.415 4.170 0.002 0.000 0.279 237 I C 0.164 176.252 176.117 -0.048 0.000 1.063 237 I CA -0.383 60.875 61.300 -0.070 0.000 1.193 237 I CB 0.342 38.344 38.000 0.003 0.000 1.370 237 I HN 0.192 nan 8.210 nan 0.000 0.479 238 N N 3.845 122.503 118.700 -0.070 0.000 2.207 238 N HA -0.134 4.607 4.740 0.002 0.000 0.220 238 N C 1.348 176.852 175.510 -0.010 0.000 1.303 238 N CA 0.220 53.249 53.050 -0.035 0.000 0.875 238 N CB 0.566 39.032 38.487 -0.035 0.000 1.094 238 N HN 0.584 nan 8.380 nan 0.000 0.435 239 E N 1.599 121.802 120.200 0.004 0.000 2.072 239 E HA -0.330 4.022 4.350 0.002 0.000 0.218 239 E C 1.279 177.877 176.600 -0.004 0.000 1.051 239 E CA 2.796 59.201 56.400 0.009 0.000 0.880 239 E CB -0.354 29.355 29.700 0.015 0.000 0.783 239 E HN 0.785 nan 8.360 nan 0.000 0.473 240 E N -0.246 119.949 120.200 -0.008 0.000 2.106 240 E HA -0.118 4.233 4.350 0.002 0.000 0.192 240 E C 2.312 178.893 176.600 -0.032 0.000 0.984 240 E CA 1.366 57.758 56.400 -0.014 0.000 0.806 240 E CB -0.334 29.362 29.700 -0.007 0.000 0.750 240 E HN 0.223 nan 8.360 nan 0.000 0.458 241 V N 1.739 121.628 119.914 -0.043 0.000 2.427 241 V HA -0.283 3.838 4.120 0.002 0.000 0.248 241 V C 2.531 178.561 176.094 -0.106 0.000 1.051 241 V CA 2.172 64.432 62.300 -0.067 0.000 1.048 241 V CB -0.681 31.100 31.823 -0.069 0.000 0.666 241 V HN 0.360 nan 8.190 nan 0.000 0.456 242 E N 0.914 121.060 120.200 -0.091 0.000 2.023 242 E HA -0.292 4.059 4.350 0.002 0.000 0.196 242 E C 2.300 178.807 176.600 -0.155 0.000 1.003 242 E CA 1.846 58.164 56.400 -0.137 0.000 0.809 242 E CB -0.336 29.367 29.700 0.004 0.000 0.755 242 E HN 0.453 nan 8.360 nan 0.000 0.449 243 K N 0.042 120.406 120.400 -0.061 0.000 2.144 243 K HA -0.269 4.053 4.320 0.002 0.000 0.209 243 K C 2.421 178.991 176.600 -0.049 0.000 1.047 243 K CA 1.824 58.092 56.287 -0.031 0.000 0.927 243 K CB -0.099 32.395 32.500 -0.008 0.000 0.716 243 K HN 0.131 nan 8.250 nan 0.000 0.454 244 R N 0.195 120.651 120.500 -0.073 0.000 2.064 244 R HA -0.097 4.245 4.340 0.002 0.000 0.228 244 R C 2.320 178.546 176.300 -0.124 0.000 1.144 244 R CA 1.533 57.584 56.100 -0.082 0.000 0.932 244 R CB -0.376 29.880 30.300 -0.073 0.000 0.833 244 R HN 0.158 nan 8.270 nan 0.000 0.429 245 I N 1.307 121.757 120.570 -0.200 0.000 2.143 245 I HA -0.377 3.794 4.170 0.002 0.000 0.245 245 I C 2.257 178.216 176.117 -0.263 0.000 1.068 245 I CA 1.793 62.919 61.300 -0.290 0.000 1.326 245 I CB -1.203 36.422 38.000 -0.625 0.000 1.028 245 I HN 0.279 nan 8.210 nan 0.000 0.412 246 R N 0.512 120.866 120.500 -0.242 0.000 2.066 246 R HA -0.137 4.205 4.340 0.002 0.000 0.232 246 R C 2.218 178.484 176.300 -0.057 0.000 1.131 246 R CA 1.290 57.332 56.100 -0.096 0.000 0.955 246 R CB -0.295 30.055 30.300 0.083 0.000 0.851 246 R HN 0.527 nan 8.270 nan 0.000 0.432 247 E N 0.966 121.143 120.200 -0.038 0.000 2.008 247 E HA -0.160 4.192 4.350 0.002 0.000 0.191 247 E C 1.921 178.502 176.600 -0.033 0.000 0.986 247 E CA 1.159 57.548 56.400 -0.019 0.000 0.807 247 E CB 0.043 29.737 29.700 -0.010 0.000 0.766 247 E HN 0.404 nan 8.360 nan 0.000 0.450 248 E N -0.275 119.900 120.200 -0.042 0.000 2.358 248 E HA -0.089 4.262 4.350 0.002 0.000 0.195 248 E C 1.404 177.993 176.600 -0.019 0.000 1.010 248 E CA 0.571 56.953 56.400 -0.030 0.000 0.856 248 E CB 0.283 29.963 29.700 -0.033 0.000 0.795 248 E HN 0.196 nan 8.360 nan 0.000 0.504 249 I N -1.086 119.464 120.570 -0.035 0.000 3.632 249 I HA -0.105 4.066 4.170 0.002 0.000 0.246 249 I C 1.980 178.106 176.117 0.016 0.000 1.125 249 I CA 0.223 61.535 61.300 0.020 0.000 1.519 249 I CB -0.342 37.664 38.000 0.010 0.000 1.555 249 I HN -0.158 nan 8.210 nan 0.000 0.452 250 V N 0.863 120.732 119.914 -0.076 0.000 2.287 250 V HA -0.279 3.842 4.120 0.002 0.000 0.248 250 V C 2.260 178.212 176.094 -0.237 0.000 1.053 250 V CA 2.187 64.366 62.300 -0.200 0.000 1.027 250 V CB -0.928 30.631 31.823 -0.440 0.000 0.646 250 V HN 0.413 nan 8.190 nan 0.000 0.447 251 E N -0.280 119.802 120.200 -0.195 0.000 2.158 251 E HA -0.111 4.240 4.350 0.002 0.000 0.191 251 E C 2.453 179.006 176.600 -0.078 0.000 0.982 251 E CA 0.520 56.843 56.400 -0.127 0.000 0.823 251 E CB -0.139 29.539 29.700 -0.036 0.000 0.766 251 E HN 0.528 nan 8.360 nan 0.000 0.468 252 R N 0.631 121.098 120.500 -0.056 0.000 2.080 252 R HA -0.131 4.211 4.340 0.002 0.000 0.236 252 R C 2.406 178.660 176.300 -0.076 0.000 1.137 252 R CA 1.202 57.267 56.100 -0.059 0.000 0.943 252 R CB -1.176 29.119 30.300 -0.009 0.000 0.846 252 R HN 0.109 nan 8.270 nan 0.000 0.431 253 V N 2.429 122.364 119.914 0.033 0.000 2.317 253 V HA -0.255 3.867 4.120 0.002 0.000 0.251 253 V C 2.556 178.643 176.094 -0.012 0.000 1.065 253 V CA 1.707 64.080 62.300 0.123 0.000 1.049 253 V CB -0.466 31.328 31.823 -0.049 0.000 0.651 253 V HN 0.258 nan 8.190 nan 0.000 0.450 254 I N 0.017 120.527 120.570 -0.098 0.000 2.179 254 I HA -0.235 3.937 4.170 0.002 0.000 0.242 254 I C 2.452 178.518 176.117 -0.085 0.000 1.088 254 I CA 1.751 63.002 61.300 -0.082 0.000 1.357 254 I CB -0.989 36.983 38.000 -0.046 0.000 1.051 254 I HN 0.425 nan 8.210 nan 0.000 0.409 255 K N 1.261 121.582 120.400 -0.132 0.000 2.026 255 K HA -0.090 4.231 4.320 0.002 0.000 0.208 255 K C 2.275 178.638 176.600 -0.395 0.000 1.048 255 K CA 1.483 57.659 56.287 -0.184 0.000 0.929 255 K CB -0.769 31.634 32.500 -0.161 0.000 0.713 255 K HN 0.372 nan 8.250 nan 0.000 0.439 256 G N 2.243 110.590 108.800 -0.754 0.000 2.513 256 G HA2 -0.263 3.698 3.960 0.002 0.000 0.219 256 G HA3 -0.263 3.698 3.960 0.002 0.000 0.219 256 G C 1.539 176.213 174.900 -0.377 0.000 1.160 256 G CA 0.996 45.223 45.100 -1.455 0.000 0.767 256 G HN 0.122 nan 8.290 nan 0.000 0.571 257 L N -0.001 121.233 121.223 0.018 0.000 2.201 257 L HA 0.000 4.341 4.340 0.002 0.000 0.212 257 L C 2.742 179.652 176.870 0.067 0.000 1.105 257 L CA 1.335 56.248 54.840 0.122 0.000 0.775 257 L CB -0.270 41.844 42.059 0.092 0.000 0.913 257 L HN 0.241 nan 8.230 nan 0.000 0.440 258 K N 0.645 121.043 120.400 -0.004 0.000 1.973 258 K HA -0.177 4.144 4.320 0.002 0.000 0.210 258 K C 1.951 178.568 176.600 0.028 0.000 1.045 258 K CA 1.468 57.765 56.287 0.017 0.000 0.937 258 K CB -0.025 32.474 32.500 -0.002 0.000 0.721 258 K HN 0.246 nan 8.250 nan 0.000 0.438 259 E N 0.469 120.665 120.200 -0.006 0.000 2.130 259 E HA -0.202 4.150 4.350 0.002 0.000 0.196 259 E C 1.616 178.309 176.600 0.154 0.000 0.998 259 E CA 1.222 57.679 56.400 0.094 0.000 0.806 259 E CB -0.012 29.815 29.700 0.212 0.000 0.738 259 E HN 0.372 nan 8.360 nan 0.000 0.459 260 E N -0.215 120.091 120.200 0.176 0.000 2.516 260 E HA -0.034 4.317 4.350 0.002 0.000 0.199 260 E C 1.216 177.905 176.600 0.147 0.000 1.069 260 E CA 0.681 57.199 56.400 0.197 0.000 0.876 260 E CB -0.052 29.820 29.700 0.287 0.000 0.843 260 E HN 0.389 nan 8.360 nan 0.000 0.530 261 G N 2.323 111.193 108.800 0.116 0.000 2.321 261 G HA2 -0.296 3.666 3.960 0.002 0.000 0.287 261 G HA3 -0.296 3.666 3.960 0.002 0.000 0.287 261 G C 0.240 175.214 174.900 0.124 0.000 1.018 261 G CA 0.433 45.593 45.100 0.098 0.000 0.855 261 G HN 0.317 nan 8.290 nan 0.000 0.507 262 I N -0.064 120.600 120.570 0.156 0.000 2.304 262 I HA 0.328 4.499 4.170 0.002 0.000 0.291 262 I C 0.278 176.511 176.117 0.193 0.000 1.018 262 I CA -1.263 60.136 61.300 0.164 0.000 1.260 262 I CB 0.844 38.951 38.000 0.179 0.000 1.390 262 I HN 0.092 nan 8.210 nan 0.000 0.475 263 Y N 7.818 128.132 120.300 0.024 0.000 2.336 263 Y HA 0.280 4.832 4.550 0.002 0.000 0.335 263 Y C -1.332 174.567 175.900 -0.001 0.000 1.046 263 Y CA -1.009 57.096 58.100 0.007 0.000 1.198 263 Y CB 0.515 38.956 38.460 -0.032 0.000 1.182 263 Y HN 0.428 nan 8.280 nan 0.000 0.502 264 Y N 7.354 127.309 120.300 -0.575 0.000 2.345 264 Y HA 0.462 5.013 4.550 0.001 0.000 0.331 264 Y C -0.685 174.779 175.900 -0.728 0.000 0.959 264 Y CA -0.920 56.867 58.100 -0.522 0.000 1.204 264 Y CB 0.666 38.951 38.460 -0.292 0.000 1.135 264 Y HN 0.672 nan 8.280 nan 0.000 0.477 265 R N 4.532 124.627 120.500 -0.674 0.000 2.358 265 R HA 0.754 5.095 4.340 0.002 0.000 0.309 265 R C -0.908 174.992 176.300 -0.667 0.000 1.026 265 R CA -0.084 55.694 56.100 -0.537 0.000 0.909 265 R CB 0.760 30.713 30.300 -0.579 0.000 1.153 265 R HN 0.807 nan 8.270 nan 0.000 0.515 266 G N 2.221 110.733 108.800 -0.480 0.000 2.315 266 G HA2 0.174 4.136 3.960 0.002 0.000 0.294 266 G HA3 0.174 4.136 3.960 0.002 0.000 0.294 266 G C -1.606 173.288 174.900 -0.009 0.000 1.300 266 G CA -0.995 43.678 45.100 -0.711 0.000 0.843 266 G HN 0.210 nan 8.290 nan 0.000 0.527 267 F N -0.405 119.740 119.950 0.326 0.000 2.418 267 F HA 0.737 5.262 4.527 -0.003 0.000 0.341 267 F C 0.416 176.393 175.800 0.295 0.000 1.120 267 F CA -0.713 57.492 58.000 0.341 0.000 1.232 267 F CB 1.534 40.716 39.000 0.304 0.000 1.175 267 F HN 0.343 nan 8.300 nan 0.000 0.569 268 L N 4.193 125.638 121.223 0.370 0.000 2.439 268 L HA 0.414 4.756 4.340 0.002 0.000 0.270 268 L C -1.786 175.278 176.870 0.324 0.000 0.972 268 L CA -0.814 54.161 54.840 0.225 0.000 0.836 268 L CB 1.365 43.366 42.059 -0.098 0.000 1.255 268 L HN 0.480 nan 8.230 nan 0.000 0.404 269 Y N 5.323 125.752 120.300 0.215 0.000 2.328 269 Y HA 0.827 5.379 4.550 0.004 0.000 0.333 269 Y C -0.732 175.302 175.900 0.223 0.000 0.958 269 Y CA -1.740 56.459 58.100 0.165 0.000 1.167 269 Y CB 1.254 39.777 38.460 0.104 0.000 1.151 269 Y HN 0.761 nan 8.280 nan 0.000 0.470 270 A N 4.434 127.494 122.820 0.399 0.000 2.289 270 A HA 0.638 4.959 4.320 0.002 0.000 0.298 270 A C 0.473 178.052 177.584 -0.008 0.000 1.208 270 A CA -0.131 51.962 52.037 0.092 0.000 0.845 270 A CB -0.141 18.930 19.000 0.119 0.000 1.125 270 A HN 1.183 nan 8.150 nan 0.000 0.517 271 G N 2.234 110.842 108.800 -0.321 0.000 2.338 271 G HA2 0.514 4.475 3.960 0.002 0.000 0.295 271 G HA3 0.514 4.475 3.960 0.002 0.000 0.295 271 G C -0.278 174.558 174.900 -0.107 0.000 1.132 271 G CA -0.311 44.714 45.100 -0.125 0.000 0.922 271 G HN 0.687 nan 8.290 nan 0.000 0.427 272 L N 1.620 122.828 121.223 -0.025 0.000 2.332 272 L HA 0.662 5.003 4.340 0.002 0.000 0.269 272 L C -0.040 176.795 176.870 -0.058 0.000 1.016 272 L CA -1.231 53.574 54.840 -0.060 0.000 0.809 272 L CB 2.103 44.143 42.059 -0.032 0.000 1.280 272 L HN 0.368 nan 8.230 nan 0.000 0.447 273 M N 2.002 121.555 119.600 -0.079 0.000 2.125 273 M HA 0.453 4.934 4.480 0.002 0.000 0.321 273 M C -1.130 175.129 176.300 -0.068 0.000 0.983 273 M CA -0.472 54.781 55.300 -0.078 0.000 0.934 273 M CB 1.028 33.557 32.600 -0.120 0.000 1.542 273 M HN 0.264 nan 8.290 nan 0.000 0.424 274 I N 5.148 125.689 120.570 -0.048 0.000 2.311 274 I HA 0.206 4.377 4.170 0.002 0.000 0.297 274 I C 0.664 176.759 176.117 -0.036 0.000 1.131 274 I CA 0.121 61.395 61.300 -0.043 0.000 1.289 274 I CB -0.173 37.804 38.000 -0.039 0.000 1.446 274 I HN 0.766 nan 8.210 nan 0.000 0.524 275 T N 2.110 116.636 114.554 -0.047 0.000 2.816 275 T HA 0.273 4.624 4.350 0.002 0.000 0.282 275 T C 1.318 176.006 174.700 -0.021 0.000 0.993 275 T CA -0.662 61.413 62.100 -0.042 0.000 0.994 275 T CB 0.900 69.736 68.868 -0.054 0.000 1.025 275 T HN 0.664 nan 8.240 nan 0.000 0.529 276 K N 0.583 120.977 120.400 -0.010 0.000 2.020 276 K HA -0.184 4.137 4.320 0.002 0.000 0.212 276 K C 1.379 177.973 176.600 -0.009 0.000 1.050 276 K CA 1.668 57.954 56.287 -0.001 0.000 0.929 276 K CB -0.532 31.972 32.500 0.007 0.000 0.714 276 K HN 0.528 nan 8.250 nan 0.000 0.443 277 E N 1.216 121.407 120.200 -0.015 0.000 2.527 277 E HA 0.090 4.441 4.350 0.002 0.000 0.204 277 E C 0.531 177.117 176.600 -0.023 0.000 1.132 277 E CA 0.857 57.247 56.400 -0.017 0.000 0.905 277 E CB -0.384 29.305 29.700 -0.019 0.000 0.875 277 E HN 0.592 nan 8.360 nan 0.000 0.548 278 G N 0.255 109.038 108.800 -0.028 0.000 2.515 278 G HA2 -0.088 3.873 3.960 0.002 0.000 0.686 278 G HA3 -0.088 3.873 3.960 0.002 0.000 0.686 278 G C -2.918 171.954 174.900 -0.047 0.000 1.274 278 G CA -0.909 44.170 45.100 -0.035 0.000 0.874 278 G HN -0.046 nan 8.290 nan 0.000 0.631 279 P HA 0.214 nan 4.420 nan 0.000 0.262 279 P C -0.562 176.694 177.300 -0.074 0.000 1.199 279 P CA 0.588 63.646 63.100 -0.070 0.000 0.763 279 P CB 0.473 32.121 31.700 -0.087 0.000 0.790 280 K N 2.166 122.516 120.400 -0.083 0.000 2.259 280 K HA 0.435 4.756 4.320 0.002 0.000 0.252 280 K C -0.510 176.008 176.600 -0.135 0.000 0.936 280 K CA -1.239 54.990 56.287 -0.097 0.000 0.810 280 K CB 2.076 34.523 32.500 -0.089 0.000 1.143 280 K HN 0.138 nan 8.250 nan 0.000 0.427 281 V N 4.949 124.754 119.914 -0.181 0.000 2.439 281 V HA 0.026 4.147 4.120 0.002 0.000 0.271 281 V C 1.260 177.201 176.094 -0.255 0.000 1.040 281 V CA 0.087 62.212 62.300 -0.291 0.000 1.002 281 V CB 0.254 31.779 31.823 -0.497 0.000 1.000 281 V HN 0.724 nan 8.190 nan 0.000 0.477 282 L N 4.070 125.154 121.223 -0.233 0.000 2.202 282 L HA 0.254 4.595 4.340 0.002 0.000 0.205 282 L C 0.897 177.639 176.870 -0.212 0.000 1.083 282 L CA 0.737 55.468 54.840 -0.181 0.000 0.790 282 L CB 0.025 42.007 42.059 -0.130 0.000 0.942 282 L HN 0.832 nan 8.230 nan 0.000 0.452 283 E N -1.719 118.302 120.200 -0.298 0.000 2.429 283 E HA 0.352 4.703 4.350 0.002 0.000 0.280 283 E C -1.560 174.778 176.600 -0.436 0.000 1.068 283 E CA -0.837 55.373 56.400 -0.317 0.000 0.837 283 E CB 1.254 30.833 29.700 -0.201 0.000 1.357 283 E HN -0.288 nan 8.360 nan 0.000 0.455 284 F N 1.105 120.959 119.950 -0.160 0.000 2.436 284 F HA 0.441 4.969 4.527 0.001 0.000 0.340 284 F C 0.208 175.898 175.800 -0.182 0.000 1.113 284 F CA -0.631 57.271 58.000 -0.162 0.000 1.022 284 F CB 1.494 40.435 39.000 -0.098 0.000 1.128 284 F HN 0.295 nan 8.300 nan 0.000 0.466 285 N N 1.551 120.279 118.700 0.046 0.000 2.319 285 N HA 0.389 5.131 4.740 0.002 0.000 0.305 285 N C -0.127 175.497 175.510 0.190 0.000 1.103 285 N CA -0.448 52.626 53.050 0.040 0.000 0.815 285 N CB 2.710 41.153 38.487 -0.074 0.000 1.288 285 N HN 0.404 nan 8.380 nan 0.000 0.493 286 V N -1.140 118.879 119.914 0.175 0.000 3.249 286 V HA 0.430 4.551 4.120 0.002 0.000 0.338 286 V C -0.169 176.071 176.094 0.244 0.000 1.363 286 V CA -0.000 62.425 62.300 0.209 0.000 1.205 286 V CB -1.179 30.684 31.823 0.067 0.000 1.164 286 V HN 0.636 nan 8.190 nan 0.000 0.458 287 R N -1.185 119.506 120.500 0.319 0.000 2.756 287 R HA 0.670 5.011 4.340 0.002 0.000 0.273 287 R C -1.074 175.390 176.300 0.273 0.000 1.030 287 R CA -1.013 55.303 56.100 0.360 0.000 0.887 287 R CB 0.505 30.939 30.300 0.224 0.000 1.274 287 R HN 0.089 nan 8.270 nan 0.000 0.461 288 L N 0.714 121.969 121.223 0.054 0.000 2.467 288 L HA 0.474 4.815 4.340 0.002 0.000 0.270 288 L C 1.047 177.869 176.870 -0.080 0.000 1.205 288 L CA 0.063 54.801 54.840 -0.169 0.000 0.828 288 L CB 0.506 42.336 42.059 -0.383 0.000 1.101 288 L HN 0.868 nan 8.230 nan 0.000 0.479 289 G N -0.073 108.562 108.800 -0.275 0.000 2.476 289 G HA2 0.268 4.229 3.960 0.002 0.000 0.286 289 G HA3 0.268 4.229 3.960 0.002 0.000 0.286 289 G C -1.231 173.574 174.900 -0.158 0.000 1.177 289 G CA -0.249 44.746 45.100 -0.176 0.000 0.870 289 G HN 0.569 nan 8.290 nan 0.000 0.528 290 D N 0.433 120.795 120.400 -0.065 0.000 2.425 290 D HA 0.393 5.034 4.640 0.002 0.000 0.240 290 D C -1.862 174.423 176.300 -0.025 0.000 1.080 290 D CA -1.971 51.988 54.000 -0.069 0.000 0.836 290 D CB 2.547 43.327 40.800 -0.034 0.000 1.125 290 D HN 0.081 nan 8.370 nan 0.000 0.525 291 P HA 0.232 nan 4.420 nan 0.000 0.263 291 P C 0.411 177.617 177.300 -0.157 0.000 1.448 291 P CA 0.041 63.084 63.100 -0.096 0.000 0.983 291 P CB 0.754 32.424 31.700 -0.049 0.000 1.481 292 E N 0.927 121.013 120.200 -0.191 0.000 2.106 292 E HA -0.091 4.260 4.350 0.002 0.000 0.192 292 E C 2.237 178.663 176.600 -0.290 0.000 0.984 292 E CA 1.441 57.692 56.400 -0.249 0.000 0.806 292 E CB -0.766 28.730 29.700 -0.341 0.000 0.750 292 E HN 0.176 nan 8.360 nan 0.000 0.458 293 A N 0.798 123.425 122.820 -0.322 0.000 1.958 293 A HA -0.358 3.963 4.320 0.002 0.000 0.221 293 A C 2.046 179.393 177.584 -0.394 0.000 1.178 293 A CA 1.941 53.757 52.037 -0.367 0.000 0.642 293 A CB -0.538 18.245 19.000 -0.362 0.000 0.816 293 A HN 0.162 nan 8.150 nan 0.000 0.453 294 Q N -0.532 119.021 119.800 -0.410 0.000 1.993 294 Q HA -0.081 4.260 4.340 0.002 0.000 0.202 294 Q C -0.370 175.461 176.000 -0.281 0.000 0.984 294 Q CA 2.433 57.908 55.803 -0.546 0.000 0.837 294 Q CB -0.845 27.655 28.738 -0.396 0.000 0.902 294 Q HN 0.609 nan 8.270 nan 0.000 0.423 295 P HA -0.097 nan 4.420 nan 0.000 0.222 295 P C 0.992 178.229 177.300 -0.105 0.000 1.153 295 P CA 1.063 64.094 63.100 -0.115 0.000 0.798 295 P CB 0.096 31.752 31.700 -0.072 0.000 0.796 296 I N -0.187 120.281 120.570 -0.171 0.000 2.127 296 I HA -0.231 3.940 4.170 0.002 0.000 0.241 296 I C 2.606 178.620 176.117 -0.173 0.000 1.075 296 I CA 1.442 62.629 61.300 -0.187 0.000 1.334 296 I CB -0.513 37.325 38.000 -0.271 0.000 1.040 296 I HN -0.128 nan 8.210 nan 0.000 0.405 297 L N -0.453 120.644 121.223 -0.209 0.000 2.156 297 L HA -0.180 4.161 4.340 0.002 0.000 0.208 297 L C 2.604 179.548 176.870 0.124 0.000 1.095 297 L CA 1.065 55.792 54.840 -0.188 0.000 0.770 297 L CB -0.374 41.527 42.059 -0.263 0.000 0.914 297 L HN 0.314 nan 8.230 nan 0.000 0.439 298 M N -0.744 118.989 119.600 0.222 0.000 2.149 298 M HA -0.212 4.270 4.480 0.002 0.000 0.261 298 M C 2.010 178.563 176.300 0.422 0.000 1.064 298 M CA 1.690 57.239 55.300 0.416 0.000 1.102 298 M CB -0.338 32.273 32.600 0.017 0.000 1.369 298 M HN 0.162 nan 8.290 nan 0.000 0.408 299 R N 0.079 120.704 120.500 0.209 0.000 2.310 299 R HA 0.134 4.475 4.340 0.002 0.000 0.202 299 R C -0.000 176.329 176.300 0.049 0.000 0.933 299 R CA 0.213 56.395 56.100 0.136 0.000 1.054 299 R CB -0.130 30.204 30.300 0.058 0.000 0.985 299 R HN 0.199 nan 8.270 nan 0.000 0.489 300 V N 2.532 122.450 119.914 0.007 0.000 2.370 300 V HA 0.045 4.166 4.120 0.002 0.000 0.257 300 V C 1.452 177.546 176.094 0.001 0.000 1.064 300 V CA 0.259 62.539 62.300 -0.032 0.000 0.975 300 V CB 0.994 32.731 31.823 -0.144 0.000 1.067 300 V HN 0.111 nan 8.190 nan 0.000 0.485 301 K N 3.070 123.477 120.400 0.012 0.000 2.167 301 K HA -0.018 4.303 4.320 0.002 0.000 0.203 301 K C 1.114 177.711 176.600 -0.004 0.000 1.052 301 K CA 0.574 56.865 56.287 0.006 0.000 0.956 301 K CB 0.169 32.677 32.500 0.013 0.000 0.735 301 K HN 0.849 nan 8.250 nan 0.000 0.451 302 N N 0.857 119.556 118.700 -0.002 0.000 2.413 302 N HA -0.076 4.665 4.740 0.002 0.000 0.266 302 N C -0.321 175.184 175.510 -0.008 0.000 1.238 302 N CA -0.252 52.788 53.050 -0.017 0.000 0.972 302 N CB 0.289 38.739 38.487 -0.062 0.000 1.210 302 N HN -0.178 nan 8.380 nan 0.000 0.547 303 D N 0.288 120.677 120.400 -0.019 0.000 2.389 303 D HA -0.072 4.569 4.640 0.002 0.000 0.278 303 D C 0.618 176.941 176.300 0.039 0.000 1.398 303 D CA -0.153 53.845 54.000 -0.003 0.000 1.090 303 D CB -0.648 40.134 40.800 -0.030 0.000 1.108 303 D HN 0.378 nan 8.370 nan 0.000 0.532 304 F N 3.814 123.707 119.950 -0.094 0.000 2.154 304 F HA -0.238 4.280 4.527 -0.014 0.000 0.301 304 F C 1.831 177.591 175.800 -0.067 0.000 1.087 304 F CA 0.946 58.898 58.000 -0.080 0.000 1.274 304 F CB -0.276 38.695 39.000 -0.048 0.000 1.009 304 F HN 0.425 nan 8.300 nan 0.000 0.485 305 L N 0.622 121.851 121.223 0.009 0.000 1.955 305 L HA -0.231 4.110 4.340 0.002 0.000 0.213 305 L C 2.374 179.116 176.870 -0.213 0.000 1.072 305 L CA 2.365 57.147 54.840 -0.096 0.000 0.755 305 L CB -1.412 40.642 42.059 -0.009 0.000 0.888 305 L HN 0.284 nan 8.230 nan 0.000 0.432 306 E N -1.229 118.879 120.200 -0.153 0.000 2.086 306 E HA -0.290 4.061 4.350 0.002 0.000 0.200 306 E C 1.870 178.355 176.600 -0.191 0.000 1.012 306 E CA 2.278 58.582 56.400 -0.159 0.000 0.812 306 E CB -0.140 29.501 29.700 -0.098 0.000 0.743 306 E HN 0.684 nan 8.360 nan 0.000 0.453 307 T N 1.293 115.719 114.554 -0.212 0.000 2.746 307 T HA -0.145 4.206 4.350 0.002 0.000 0.267 307 T C 1.944 176.460 174.700 -0.308 0.000 1.039 307 T CA 0.967 62.927 62.100 -0.234 0.000 1.142 307 T CB -0.198 68.536 68.868 -0.222 0.000 0.866 307 T HN 0.130 nan 8.240 nan 0.000 0.444 308 L N 0.379 121.297 121.223 -0.508 0.000 1.970 308 L HA -0.102 4.239 4.340 0.002 0.000 0.212 308 L C 2.549 179.197 176.870 -0.369 0.000 1.071 308 L CA 1.349 55.869 54.840 -0.534 0.000 0.751 308 L CB -0.735 40.986 42.059 -0.563 0.000 0.889 308 L HN 0.238 nan 8.230 nan 0.000 0.432 309 L N -0.255 120.598 121.223 -0.616 0.000 1.991 309 L HA -0.348 3.993 4.340 0.002 0.000 0.221 309 L C 2.206 178.973 176.870 -0.171 0.000 1.079 309 L CA 2.227 56.712 54.840 -0.592 0.000 0.778 309 L CB -0.957 40.808 42.059 -0.490 0.000 0.893 309 L HN 0.406 nan 8.230 nan 0.000 0.437 310 N N -0.834 117.801 118.700 -0.109 0.000 2.013 310 N HA -0.240 4.501 4.740 0.002 0.000 0.195 310 N C 1.854 177.430 175.510 0.110 0.000 1.051 310 N CA 1.341 54.392 53.050 0.002 0.000 0.851 310 N CB -0.344 38.136 38.487 -0.011 0.000 1.044 310 N HN 0.096 nan 8.380 nan 0.000 0.422 311 F N 1.407 121.328 119.950 -0.048 0.000 2.087 311 F HA -0.300 4.227 4.527 0.001 0.000 0.299 311 F C 2.262 178.130 175.800 0.115 0.000 1.100 311 F CA 1.329 59.345 58.000 0.027 0.000 1.226 311 F CB -0.781 38.230 39.000 0.018 0.000 0.983 311 F HN 0.112 nan 8.300 nan 0.000 0.479 312 Y N 1.682 122.088 120.300 0.177 0.000 2.173 312 Y HA -0.288 4.266 4.550 0.007 0.000 0.282 312 Y C 1.743 177.656 175.900 0.021 0.000 1.192 312 Y CA 2.239 60.436 58.100 0.161 0.000 1.176 312 Y CB -0.519 38.036 38.460 0.159 0.000 0.969 312 Y HN 0.398 nan 8.280 nan 0.000 0.519 313 E N -1.709 118.465 120.200 -0.042 0.000 2.736 313 E HA 0.358 4.709 4.350 0.002 0.000 0.208 313 E C 1.253 177.778 176.600 -0.126 0.000 0.996 313 E CA 0.313 56.629 56.400 -0.140 0.000 1.104 313 E CB 0.309 30.015 29.700 0.009 0.000 1.111 313 E HN 0.463 nan 8.360 nan 0.000 0.455 314 G N 1.656 110.354 108.800 -0.170 0.000 2.217 314 G HA2 -0.279 3.682 3.960 0.002 0.000 0.246 314 G HA3 -0.279 3.682 3.960 0.002 0.000 0.246 314 G C 0.470 175.327 174.900 -0.072 0.000 0.990 314 G CA 0.001 45.015 45.100 -0.144 0.000 0.627 314 G HN 0.198 nan 8.290 nan 0.000 0.522 315 K N 0.682 121.063 120.400 -0.032 0.000 2.188 315 K HA 0.276 4.597 4.320 0.002 0.000 0.246 315 K C -0.536 176.099 176.600 0.058 0.000 1.026 315 K CA -0.003 56.291 56.287 0.012 0.000 0.871 315 K CB 0.371 32.883 32.500 0.020 0.000 1.042 315 K HN 0.236 nan 8.250 nan 0.000 0.509 316 D N 0.975 121.414 120.400 0.065 0.000 2.217 316 D HA 0.349 4.990 4.640 0.002 0.000 0.243 316 D C -1.104 175.259 176.300 0.105 0.000 1.054 316 D CA -0.406 53.647 54.000 0.089 0.000 0.838 316 D CB 1.495 42.330 40.800 0.059 0.000 1.162 316 D HN 0.289 nan 8.370 nan 0.000 0.472 317 V N 1.214 121.207 119.914 0.131 0.000 3.078 317 V HA 0.769 4.891 4.120 0.002 0.000 0.311 317 V C -1.195 174.968 176.094 0.114 0.000 1.138 317 V CA -0.796 61.560 62.300 0.093 0.000 1.007 317 V CB 1.890 33.748 31.823 0.058 0.000 1.045 317 V HN 0.769 nan 8.190 nan 0.000 0.432 318 H N 1.582 120.654 119.070 0.002 0.000 2.834 318 H HA 0.811 5.370 4.556 0.005 0.000 0.369 318 H C -1.188 174.137 175.328 -0.004 0.000 1.174 318 H CA -1.311 54.733 56.048 -0.007 0.000 1.165 318 H CB 2.093 31.853 29.762 -0.003 0.000 1.820 318 H HN 0.735 nan 8.280 nan 0.000 0.558 319 I N 2.447 123.042 120.570 0.042 0.000 2.328 319 I HA 0.198 4.369 4.170 0.002 0.000 0.287 319 I C -0.365 175.838 176.117 0.144 0.000 1.012 319 I CA -0.746 60.559 61.300 0.009 0.000 1.195 319 I CB 1.286 39.293 38.000 0.011 0.000 1.350 319 I HN 0.539 nan 8.210 nan 0.000 0.464 320 K N 6.537 127.035 120.400 0.163 0.000 2.336 320 K HA 0.123 4.444 4.320 0.002 0.000 0.290 320 K C -0.060 176.572 176.600 0.054 0.000 1.067 320 K CA -0.048 56.317 56.287 0.130 0.000 0.962 320 K CB 0.383 32.958 32.500 0.125 0.000 1.008 320 K HN 0.496 nan 8.250 nan 0.000 0.467 321 E N 2.604 122.825 120.200 0.035 0.000 2.316 321 E HA -0.043 4.308 4.350 0.002 0.000 0.275 321 E C -0.226 176.380 176.600 0.010 0.000 1.029 321 E CA -0.254 56.152 56.400 0.010 0.000 0.871 321 E CB 0.754 30.451 29.700 -0.006 0.000 1.022 321 E HN 0.457 nan 8.360 nan 0.000 0.418 322 D N 2.689 123.099 120.400 0.016 0.000 2.525 322 D HA -0.109 4.532 4.640 0.002 0.000 0.235 322 D C 0.555 176.850 176.300 -0.008 0.000 1.137 322 D CA 0.719 54.723 54.000 0.008 0.000 0.868 322 D CB 0.744 41.568 40.800 0.039 0.000 1.180 322 D HN 0.469 nan 8.370 nan 0.000 0.465 323 E N 2.207 122.396 120.200 -0.017 0.000 2.216 323 E HA -0.055 4.296 4.350 0.002 0.000 0.192 323 E C 0.390 176.981 176.600 -0.015 0.000 0.988 323 E CA 0.329 56.712 56.400 -0.028 0.000 0.834 323 E CB 0.344 30.039 29.700 -0.008 0.000 0.772 323 E HN 0.323 nan 8.360 nan 0.000 0.479 324 R N 0.436 120.955 120.500 0.031 0.000 2.679 324 R HA 0.078 4.419 4.340 0.002 0.000 0.268 324 R C -0.388 176.019 176.300 0.179 0.000 1.044 324 R CA -0.004 56.181 56.100 0.142 0.000 1.105 324 R CB 0.285 30.674 30.300 0.148 0.000 0.989 324 R HN 0.072 nan 8.270 nan 0.000 0.447 325 Y N 0.101 120.509 120.300 0.181 0.000 2.314 325 Y HA 0.297 4.847 4.550 0.001 0.000 0.334 325 Y C 0.567 176.593 175.900 0.210 0.000 1.266 325 Y CA -0.026 58.181 58.100 0.178 0.000 1.391 325 Y CB 1.159 39.710 38.460 0.153 0.000 1.306 325 Y HN 0.578 nan 8.280 nan 0.000 0.558 326 A N 3.728 126.715 122.820 0.279 0.000 2.359 326 A HA 0.684 5.005 4.320 0.002 0.000 0.303 326 A C -1.793 175.846 177.584 0.091 0.000 1.066 326 A CA -0.591 51.486 52.037 0.067 0.000 0.730 326 A CB 0.912 19.897 19.000 -0.025 0.000 1.211 326 A HN 0.749 nan 8.150 nan 0.000 0.439 327 L N 2.030 123.262 121.223 0.016 0.000 2.381 327 L HA 0.720 5.061 4.340 0.002 0.000 0.268 327 L C -1.502 175.325 176.870 -0.072 0.000 0.997 327 L CA -0.420 54.445 54.840 0.042 0.000 0.818 327 L CB 2.138 44.218 42.059 0.036 0.000 1.310 327 L HN 0.723 nan 8.230 nan 0.000 0.416 328 D N 3.911 124.281 120.400 -0.050 0.000 2.505 328 D HA 0.347 4.988 4.640 0.002 0.000 0.250 328 D C -1.387 174.848 176.300 -0.108 0.000 1.164 328 D CA -0.231 53.712 54.000 -0.096 0.000 0.870 328 D CB 1.933 42.698 40.800 -0.059 0.000 1.160 328 D HN 0.192 nan 8.370 nan 0.000 0.549 329 V N 3.976 123.771 119.914 -0.197 0.000 2.383 329 V HA 0.273 4.394 4.120 0.002 0.000 0.275 329 V C 0.472 176.469 176.094 -0.161 0.000 1.036 329 V CA -0.914 61.256 62.300 -0.217 0.000 0.889 329 V CB 1.597 33.151 31.823 -0.448 0.000 0.985 329 V HN 0.431 nan 8.190 nan 0.000 0.459 330 V N 6.748 126.620 119.914 -0.069 0.000 2.427 330 V HA 0.170 4.291 4.120 0.002 0.000 0.268 330 V C 0.028 176.132 176.094 0.016 0.000 1.046 330 V CA -0.355 61.929 62.300 -0.027 0.000 0.970 330 V CB 0.981 32.814 31.823 0.016 0.000 1.001 330 V HN 0.510 nan 8.190 nan 0.000 0.476 331 L N 5.935 127.167 121.223 0.015 0.000 2.283 331 L HA 0.548 4.889 4.340 0.002 0.000 0.287 331 L C 0.612 177.630 176.870 0.246 0.000 1.073 331 L CA 0.268 55.207 54.840 0.165 0.000 0.822 331 L CB 0.493 42.682 42.059 0.218 0.000 1.186 331 L HN 0.724 nan 8.230 nan 0.000 0.436 332 A N 2.655 125.649 122.820 0.289 0.000 2.306 332 A HA 0.785 5.107 4.320 0.002 0.000 0.330 332 A C 0.282 178.070 177.584 0.340 0.000 1.146 332 A CA -0.431 51.709 52.037 0.171 0.000 0.827 332 A CB 0.843 20.011 19.000 0.281 0.000 1.178 332 A HN 0.695 nan 8.150 nan 0.000 0.490 333 S N 0.923 116.709 115.700 0.144 0.000 2.652 333 S HA 0.536 5.008 4.470 0.002 0.000 0.270 333 S C 0.265 175.025 174.600 0.267 0.000 1.243 333 S CA -0.722 57.639 58.200 0.268 0.000 0.999 333 S CB 0.676 63.908 63.200 0.054 0.000 0.973 333 S HN 0.895 nan 8.310 nan 0.000 0.544 334 R N -0.290 120.356 120.500 0.243 0.000 2.537 334 R HA 0.438 4.779 4.340 0.002 0.000 0.280 334 R C 1.301 177.684 176.300 0.137 0.000 1.058 334 R CA 1.040 57.240 56.100 0.168 0.000 1.057 334 R CB -0.432 29.944 30.300 0.127 0.000 0.973 334 R HN 1.260 nan 8.270 nan 0.000 0.438 335 G N 2.429 111.294 108.800 0.108 0.000 2.279 335 G HA2 -0.331 3.630 3.960 0.002 0.000 0.223 335 G HA3 -0.331 3.630 3.960 0.002 0.000 0.223 335 G C -0.353 174.630 174.900 0.137 0.000 1.015 335 G CA 0.180 45.338 45.100 0.097 0.000 0.621 335 G HN 0.681 nan 8.290 nan 0.000 0.506 336 Y N 3.912 124.240 120.300 0.047 0.000 2.610 336 Y HA 0.423 4.976 4.550 0.004 0.000 0.332 336 Y C -0.801 175.121 175.900 0.036 0.000 1.201 336 Y CA -0.563 57.569 58.100 0.053 0.000 1.465 336 Y CB 1.240 39.753 38.460 0.089 0.000 1.283 336 Y HN 0.086 nan 8.280 nan 0.000 0.563 337 P HA 0.024 nan 4.420 nan 0.000 0.255 337 P C 0.031 177.233 177.300 -0.165 0.000 1.248 337 P CA 0.756 63.444 63.100 -0.686 0.000 0.807 337 P CB 0.533 31.793 31.700 -0.734 0.000 1.150 338 E N 0.239 120.403 120.200 -0.060 0.000 2.094 338 E HA 0.085 4.436 4.350 0.002 0.000 0.193 338 E C 0.394 177.008 176.600 0.024 0.000 0.950 338 E CA 0.572 56.961 56.400 -0.019 0.000 0.842 338 E CB -0.017 29.670 29.700 -0.021 0.000 0.816 338 E HN -0.012 nan 8.360 nan 0.000 0.465 339 K N 2.209 122.630 120.400 0.036 0.000 2.626 339 K HA 0.243 4.564 4.320 0.002 0.000 0.223 339 K C -2.735 173.913 176.600 0.080 0.000 0.992 339 K CA -2.563 53.758 56.287 0.056 0.000 1.024 339 K CB 1.506 34.028 32.500 0.037 0.000 1.225 339 K HN -0.068 nan 8.250 nan 0.000 0.498 340 P HA 0.049 nan 4.420 nan 0.000 0.271 340 P C -0.735 176.609 177.300 0.075 0.000 1.226 340 P CA -0.066 63.109 63.100 0.126 0.000 0.765 340 P CB 0.869 32.664 31.700 0.159 0.000 0.835 341 E N 1.755 121.997 120.200 0.071 0.000 2.354 341 E HA 0.327 4.678 4.350 0.002 0.000 0.269 341 E C 0.629 177.249 176.600 0.033 0.000 1.036 341 E CA -0.036 56.395 56.400 0.051 0.000 0.876 341 E CB 0.809 30.548 29.700 0.065 0.000 1.009 341 E HN 0.556 nan 8.360 nan 0.000 0.416 342 T N -2.157 112.405 114.554 0.013 0.000 2.696 342 T HA 0.588 4.939 4.350 0.002 0.000 0.291 342 T C 0.779 175.469 174.700 -0.016 0.000 1.095 342 T CA -0.246 61.842 62.100 -0.020 0.000 1.026 342 T CB 1.561 70.415 68.868 -0.022 0.000 1.390 342 T HN 0.631 nan 8.240 nan 0.000 0.513 343 G N 0.653 109.432 108.800 -0.034 0.000 2.176 343 G HA2 -0.180 3.781 3.960 0.002 0.000 0.253 343 G HA3 -0.180 3.781 3.960 0.002 0.000 0.253 343 G C -0.094 174.786 174.900 -0.033 0.000 0.979 343 G CA 0.101 45.185 45.100 -0.026 0.000 0.641 343 G HN 0.808 nan 8.290 nan 0.000 0.530 344 K N 0.878 121.258 120.400 -0.032 0.000 2.297 344 K HA 0.455 4.776 4.320 0.002 0.000 0.286 344 K C 1.016 177.598 176.600 -0.030 0.000 1.053 344 K CA -0.675 55.613 56.287 0.003 0.000 0.940 344 K CB 1.143 33.703 32.500 0.099 0.000 1.019 344 K HN 0.388 nan 8.250 nan 0.000 0.475 345 I N 3.566 124.092 120.570 -0.074 0.000 2.826 345 I HA -0.116 4.056 4.170 0.002 0.000 0.295 345 I C 0.621 176.637 176.117 -0.168 0.000 1.213 345 I CA 0.438 61.643 61.300 -0.159 0.000 1.436 345 I CB 0.029 37.850 38.000 -0.299 0.000 1.348 345 I HN 0.326 nan 8.210 nan 0.000 0.570 346 I N 6.576 127.075 120.570 -0.119 0.000 2.321 346 I HA 0.255 4.426 4.170 0.002 0.000 0.291 346 I C -0.235 175.830 176.117 -0.086 0.000 0.998 346 I CA -0.290 61.007 61.300 -0.006 0.000 1.227 346 I CB 0.634 38.660 38.000 0.044 0.000 1.368 346 I HN 0.534 nan 8.210 nan 0.000 0.466 347 H N 3.338 122.506 119.070 0.164 0.000 2.533 347 H HA 0.543 5.100 4.556 0.002 0.000 0.343 347 H C 0.918 176.321 175.328 0.125 0.000 1.160 347 H CA 0.021 56.150 56.048 0.137 0.000 1.218 347 H CB 1.792 31.639 29.762 0.141 0.000 1.566 347 H HN 0.798 nan 8.280 nan 0.000 0.522 348 G N 1.140 110.064 108.800 0.206 0.000 2.162 348 G HA2 -0.319 3.643 3.960 0.002 0.000 0.260 348 G HA3 -0.319 3.643 3.960 0.002 0.000 0.260 348 G C 1.056 176.006 174.900 0.084 0.000 0.976 348 G CA 0.593 45.786 45.100 0.155 0.000 0.655 348 G HN 0.589 nan 8.290 nan 0.000 0.533 349 L N 0.033 121.278 121.223 0.037 0.000 2.051 349 L HA -0.130 4.211 4.340 0.002 0.000 0.214 349 L C 2.478 179.327 176.870 -0.034 0.000 1.076 349 L CA 2.002 56.852 54.840 0.017 0.000 0.758 349 L CB -0.389 41.696 42.059 0.043 0.000 0.890 349 L HN 0.175 nan 8.230 nan 0.000 0.433 350 D N -1.076 119.244 120.400 -0.133 0.000 2.310 350 D HA -0.171 4.471 4.640 0.002 0.000 0.212 350 D C 1.950 178.152 176.300 -0.164 0.000 0.965 350 D CA 1.133 55.035 54.000 -0.164 0.000 0.879 350 D CB -0.120 40.561 40.800 -0.198 0.000 0.921 350 D HN 0.414 nan 8.370 nan 0.000 0.510 351 Y N 0.018 120.311 120.300 -0.012 0.000 2.439 351 Y HA 0.010 4.561 4.550 0.003 0.000 0.292 351 Y C 2.043 177.868 175.900 -0.125 0.000 1.130 351 Y CA 0.247 58.295 58.100 -0.087 0.000 1.254 351 Y CB -0.292 38.095 38.460 -0.122 0.000 1.000 351 Y HN -0.074 nan 8.280 nan 0.000 0.554 352 L N -0.159 121.092 121.223 0.047 0.000 2.446 352 L HA 0.004 4.345 4.340 0.002 0.000 0.219 352 L C 1.652 178.501 176.870 -0.035 0.000 1.116 352 L CA 1.117 55.950 54.840 -0.011 0.000 0.844 352 L CB -0.348 41.701 42.059 -0.016 0.000 0.970 352 L HN 0.048 nan 8.230 nan 0.000 0.457 353 K N -0.992 119.395 120.400 -0.022 0.000 2.486 353 K HA 0.065 4.387 4.320 0.002 0.000 0.194 353 K C 1.482 178.074 176.600 -0.014 0.000 1.033 353 K CA 0.987 57.263 56.287 -0.019 0.000 1.004 353 K CB 0.006 32.499 32.500 -0.010 0.000 0.798 353 K HN 0.303 nan 8.250 nan 0.000 0.495 354 S N -0.228 115.460 115.700 -0.020 0.000 2.559 354 S HA 0.258 4.729 4.470 0.002 0.000 0.226 354 S C 0.448 175.027 174.600 -0.035 0.000 1.000 354 S CA -0.570 57.619 58.200 -0.019 0.000 0.948 354 S CB 0.010 63.201 63.200 -0.016 0.000 0.870 354 S HN 0.037 nan 8.310 nan 0.000 0.497 355 M N 2.604 122.174 119.600 -0.049 0.000 2.108 355 M HA 0.312 4.793 4.480 0.002 0.000 0.354 355 M C 0.205 176.491 176.300 -0.022 0.000 1.229 355 M CA -0.048 55.218 55.300 -0.058 0.000 1.081 355 M CB 0.900 33.448 32.600 -0.087 0.000 1.606 355 M HN 0.238 nan 8.290 nan 0.000 0.467 356 E N 2.560 122.756 120.200 -0.006 0.000 2.465 356 E HA -0.115 4.236 4.350 0.002 0.000 0.260 356 E C -0.321 176.306 176.600 0.046 0.000 0.980 356 E CA 0.366 56.780 56.400 0.023 0.000 0.927 356 E CB 0.394 30.107 29.700 0.020 0.000 0.934 356 E HN 0.600 nan 8.360 nan 0.000 0.459 357 D N 1.487 121.939 120.400 0.088 0.000 2.792 357 D HA -0.173 4.469 4.640 0.002 0.000 0.231 357 D C -0.919 175.461 176.300 0.134 0.000 1.160 357 D CA 0.597 54.717 54.000 0.199 0.000 0.697 357 D CB -1.068 39.880 40.800 0.247 0.000 1.070 357 D HN 0.064 nan 8.370 nan 0.000 0.426 358 V N 0.113 120.030 119.914 0.006 0.000 2.532 358 V HA 0.578 4.700 4.120 0.002 0.000 0.295 358 V C 0.638 176.612 176.094 -0.201 0.000 1.041 358 V CA -0.677 61.555 62.300 -0.113 0.000 0.926 358 V CB 2.447 34.207 31.823 -0.104 0.000 0.992 358 V HN -0.057 nan 8.190 nan 0.000 0.457 359 V N 4.761 124.441 119.914 -0.389 0.000 2.569 359 V HA 0.411 4.532 4.120 0.002 0.000 0.301 359 V C -0.469 175.154 176.094 -0.785 0.000 1.044 359 V CA -0.653 61.239 62.300 -0.680 0.000 0.874 359 V CB 1.984 33.164 31.823 -1.071 0.000 1.002 359 V HN 0.586 nan 8.190 nan 0.000 0.424 360 V N 4.935 124.427 119.914 -0.704 0.000 2.383 360 V HA 0.506 4.627 4.120 0.002 0.000 0.275 360 V C -0.711 174.965 176.094 -0.698 0.000 1.036 360 V CA -0.293 61.677 62.300 -0.550 0.000 0.889 360 V CB 0.930 32.606 31.823 -0.245 0.000 0.985 360 V HN 0.656 nan 8.190 nan 0.000 0.459 361 F N 3.390 123.130 119.950 -0.350 0.000 2.347 361 F HA 0.438 4.956 4.527 -0.016 0.000 0.366 361 F C 0.847 176.638 175.800 -0.014 0.000 1.107 361 F CA -0.689 57.121 58.000 -0.318 0.000 1.058 361 F CB 0.443 39.226 39.000 -0.361 0.000 1.236 361 F HN 0.492 nan 8.300 nan 0.000 0.456 362 H N 2.539 121.798 119.070 0.315 0.000 2.929 362 H HA 0.342 4.903 4.556 0.009 0.000 0.317 362 H C 0.473 175.831 175.328 0.051 0.000 1.031 362 H CA -0.012 56.107 56.048 0.119 0.000 1.466 362 H CB 1.187 30.971 29.762 0.038 0.000 1.482 362 H HN 0.833 nan 8.280 nan 0.000 0.561 363 A N 3.398 126.235 122.820 0.029 0.000 3.720 363 A HA 0.223 4.544 4.320 0.002 0.000 0.157 363 A C 1.546 179.079 177.584 -0.085 0.000 1.736 363 A CA 0.283 52.292 52.037 -0.047 0.000 1.289 363 A CB -0.893 18.049 19.000 -0.098 0.000 1.598 363 A HN 0.752 nan 8.150 nan 0.000 0.692 364 G N 0.908 109.625 108.800 -0.137 0.000 2.843 364 G HA2 0.409 4.370 3.960 0.002 0.000 0.275 364 G HA3 0.409 4.370 3.960 0.002 0.000 0.275 364 G C 0.210 175.008 174.900 -0.170 0.000 0.709 364 G CA 0.714 45.724 45.100 -0.149 0.000 2.089 364 G HN 0.969 nan 8.290 nan 0.000 0.571 365 T N -1.627 112.840 114.554 -0.145 0.000 2.863 365 T HA 0.754 5.105 4.350 0.002 0.000 0.285 365 T C -0.263 174.336 174.700 -0.168 0.000 1.009 365 T CA -0.993 61.032 62.100 -0.125 0.000 0.989 365 T CB 2.699 71.572 68.868 0.008 0.000 1.004 365 T HN 0.577 nan 8.240 nan 0.000 0.455 366 K N 0.910 121.265 120.400 -0.075 0.000 2.283 366 K HA 0.716 5.038 4.320 0.002 0.000 0.257 366 K C -1.131 175.536 176.600 0.111 0.000 1.066 366 K CA -1.355 54.948 56.287 0.026 0.000 0.891 366 K CB 1.295 33.871 32.500 0.126 0.000 1.438 366 K HN 0.240 nan 8.250 nan 0.000 0.464 367 K N 1.331 121.878 120.400 0.244 0.000 2.138 367 K HA 0.176 4.498 4.320 0.002 0.000 0.263 367 K C -0.902 175.789 176.600 0.153 0.000 0.965 367 K CA -0.354 56.051 56.287 0.197 0.000 0.868 367 K CB 1.547 34.187 32.500 0.234 0.000 1.083 367 K HN 0.771 nan 8.250 nan 0.000 0.443 368 E N 1.967 122.259 120.200 0.153 0.000 3.132 368 E HA 0.292 4.644 4.350 0.002 0.000 0.241 368 E C 0.126 176.839 176.600 0.188 0.000 1.196 368 E CA -0.229 56.258 56.400 0.145 0.000 0.869 368 E CB 0.002 29.775 29.700 0.121 0.000 1.387 368 E HN 0.808 nan 8.360 nan 0.000 0.393 369 G N 4.312 113.186 108.800 0.122 0.000 2.669 369 G HA2 -0.324 3.637 3.960 0.002 0.000 0.250 369 G HA3 -0.324 3.637 3.960 0.002 0.000 0.250 369 G C 0.424 175.338 174.900 0.023 0.000 1.247 369 G CA 0.117 45.273 45.100 0.093 0.000 0.958 369 G HN 0.530 nan 8.290 nan 0.000 0.559 370 N N 0.366 119.014 118.700 -0.086 0.000 2.235 370 N HA 0.396 5.137 4.740 0.002 0.000 0.209 370 N C -0.328 174.975 175.510 -0.346 0.000 1.122 370 N CA -0.282 52.631 53.050 -0.229 0.000 0.845 370 N CB 0.218 38.515 38.487 -0.317 0.000 1.004 370 N HN 0.259 nan 8.380 nan 0.000 0.499 371 F N 0.538 120.494 119.950 0.010 0.000 2.399 371 F HA 0.280 4.809 4.527 0.002 0.000 0.334 371 F C 0.886 176.687 175.800 0.002 0.000 1.097 371 F CA -0.822 57.174 58.000 -0.007 0.000 1.076 371 F CB 1.048 40.034 39.000 -0.023 0.000 1.162 371 F HN -0.218 nan 8.300 nan 0.000 0.495 372 T N 3.528 118.169 114.554 0.145 0.000 2.761 372 T HA 0.482 4.833 4.350 0.002 0.000 0.296 372 T C -0.190 174.546 174.700 0.060 0.000 0.934 372 T CA -0.528 61.628 62.100 0.094 0.000 1.091 372 T CB 0.511 69.423 68.868 0.074 0.000 0.896 372 T HN 0.525 nan 8.240 nan 0.000 0.515 373 V N 1.116 121.047 119.914 0.028 0.000 3.001 373 V HA 0.846 4.967 4.120 0.002 0.000 0.314 373 V C 0.354 176.386 176.094 -0.103 0.000 1.099 373 V CA -1.240 61.041 62.300 -0.031 0.000 0.989 373 V CB 1.606 33.422 31.823 -0.011 0.000 1.040 373 V HN 0.890 nan 8.190 nan 0.000 0.434 374 T N 0.885 115.327 114.554 -0.187 0.000 2.940 374 T HA 0.312 4.664 4.350 0.002 0.000 0.309 374 T C 0.857 175.473 174.700 -0.141 0.000 1.056 374 T CA 0.333 62.279 62.100 -0.256 0.000 1.137 374 T CB 0.841 69.461 68.868 -0.415 0.000 0.976 374 T HN 1.722 nan 8.240 nan 0.000 0.547 375 S N 0.886 116.506 115.700 -0.133 0.000 2.666 375 S HA 0.587 5.058 4.470 0.002 0.000 0.239 375 S C 0.754 175.313 174.600 -0.068 0.000 1.031 375 S CA -0.222 57.935 58.200 -0.070 0.000 1.015 375 S CB 0.338 63.514 63.200 -0.040 0.000 0.981 375 S HN 1.384 nan 8.310 nan 0.000 0.547 376 G N -0.246 108.489 108.800 -0.108 0.000 2.488 376 G HA2 0.515 4.477 3.960 0.002 0.000 0.301 376 G HA3 0.515 4.477 3.960 0.002 0.000 0.301 376 G C 0.383 175.206 174.900 -0.127 0.000 1.339 376 G CA -0.073 44.976 45.100 -0.086 0.000 0.803 376 G HN 0.226 nan 8.290 nan 0.000 0.482 377 G N -0.726 107.999 108.800 -0.124 0.000 2.425 377 G HA2 0.114 4.075 3.960 0.002 0.000 0.213 377 G HA3 0.114 4.075 3.960 0.002 0.000 0.213 377 G C 0.705 175.207 174.900 -0.663 0.000 1.201 377 G CA 0.240 45.203 45.100 -0.228 0.000 0.799 377 G HN 0.571 nan 8.290 nan 0.000 0.534 378 R N 0.048 120.128 120.500 -0.700 0.000 2.297 378 R HA 0.460 4.801 4.340 0.002 0.000 0.308 378 R C 0.198 176.323 176.300 -0.292 0.000 1.029 378 R CA -0.451 55.346 56.100 -0.503 0.000 0.929 378 R CB 2.202 32.264 30.300 -0.397 0.000 1.046 378 R HN 0.115 nan 8.270 nan 0.000 0.461 379 V N 3.189 122.959 119.914 -0.240 0.000 2.840 379 V HA 0.189 4.310 4.120 0.002 0.000 0.234 379 V C 0.524 176.491 176.094 -0.212 0.000 1.159 379 V CA 0.501 62.633 62.300 -0.281 0.000 1.194 379 V CB 0.170 31.662 31.823 -0.552 0.000 0.971 379 V HN 0.501 nan 8.190 nan 0.000 0.494 380 L N 0.972 122.113 121.223 -0.137 0.000 2.341 380 L HA 0.564 4.905 4.340 0.002 0.000 0.267 380 L C -0.876 175.931 176.870 -0.104 0.000 1.009 380 L CA -0.373 54.377 54.840 -0.149 0.000 0.819 380 L CB 2.022 43.988 42.059 -0.156 0.000 1.323 380 L HN 0.214 nan 8.230 nan 0.000 0.425 381 N N 1.840 120.475 118.700 -0.108 0.000 2.518 381 N HA 0.266 5.007 4.740 0.002 0.000 0.254 381 N C -1.113 174.290 175.510 -0.178 0.000 0.979 381 N CA -0.314 52.676 53.050 -0.099 0.000 0.930 381 N CB 2.408 40.892 38.487 -0.005 0.000 1.152 381 N HN 0.145 nan 8.380 nan 0.000 0.505 382 V N 2.738 122.519 119.914 -0.222 0.000 2.389 382 V HA 0.235 4.357 4.120 0.002 0.000 0.264 382 V C 0.411 176.335 176.094 -0.284 0.000 1.049 382 V CA -0.415 61.722 62.300 -0.271 0.000 0.932 382 V CB 0.025 31.674 31.823 -0.290 0.000 1.011 382 V HN 0.663 nan 8.190 nan 0.000 0.475 383 C N 4.045 123.161 119.300 -0.307 0.000 2.562 383 C HA 1.018 5.479 4.460 0.002 0.000 0.332 383 C C 0.465 175.268 174.990 -0.312 0.000 1.201 383 C CA -0.592 58.246 59.018 -0.299 0.000 1.803 383 C CB 1.247 28.785 27.740 -0.335 0.000 2.328 383 C HN 1.013 nan 8.230 nan 0.000 0.500 384 A N 0.524 123.176 122.820 -0.280 0.000 2.612 384 A HA 0.777 5.098 4.320 0.002 0.000 0.293 384 A C -1.862 175.586 177.584 -0.227 0.000 1.075 384 A CA -0.477 51.423 52.037 -0.227 0.000 0.680 384 A CB 0.543 19.483 19.000 -0.100 0.000 1.279 384 A HN 0.720 nan 8.150 nan 0.000 0.411 385 Y N 0.179 120.490 120.300 0.018 0.000 2.307 385 Y HA 0.574 5.120 4.550 -0.005 0.000 0.324 385 Y C 1.172 177.119 175.900 0.079 0.000 1.238 385 Y CA 0.629 58.770 58.100 0.068 0.000 1.280 385 Y CB 1.657 40.157 38.460 0.067 0.000 1.248 385 Y HN 0.943 nan 8.280 nan 0.000 0.508 386 G N 1.270 110.259 108.800 0.315 0.000 2.706 386 G HA2 0.251 4.212 3.960 0.002 0.000 0.297 386 G HA3 0.251 4.212 3.960 0.002 0.000 0.297 386 G C -0.138 174.912 174.900 0.250 0.000 1.403 386 G CA -0.857 44.373 45.100 0.218 0.000 0.954 386 G HN 0.596 nan 8.290 nan 0.000 0.500 387 K N -0.394 120.112 120.400 0.177 0.000 2.063 387 K HA -0.064 4.257 4.320 0.002 0.000 0.208 387 K C 1.281 178.029 176.600 0.247 0.000 1.048 387 K CA 1.880 58.272 56.287 0.175 0.000 0.928 387 K CB -0.118 32.446 32.500 0.105 0.000 0.713 387 K HN 0.660 nan 8.250 nan 0.000 0.442 388 T N -2.247 112.393 114.554 0.144 0.000 2.949 388 T HA 0.186 4.537 4.350 0.002 0.000 0.287 388 T C 0.887 175.461 174.700 -0.210 0.000 1.034 388 T CA -0.968 61.120 62.100 -0.019 0.000 1.018 388 T CB 1.202 70.047 68.868 -0.039 0.000 1.135 388 T HN -0.028 nan 8.240 nan 0.000 0.532 389 L N 0.892 121.700 121.223 -0.692 0.000 2.046 389 L HA 0.095 4.436 4.340 0.002 0.000 0.208 389 L C 2.614 179.496 176.870 0.020 0.000 1.077 389 L CA 1.899 56.467 54.840 -0.454 0.000 0.747 389 L CB -1.143 40.588 42.059 -0.547 0.000 0.896 389 L HN 0.927 nan 8.230 nan 0.000 0.432 390 K N -0.350 120.139 120.400 0.149 0.000 2.015 390 K HA -0.277 4.045 4.320 0.002 0.000 0.216 390 K C 2.026 178.659 176.600 0.055 0.000 1.052 390 K CA 2.233 58.567 56.287 0.078 0.000 0.937 390 K CB -0.305 32.094 32.500 -0.167 0.000 0.719 390 K HN 0.422 nan 8.250 nan 0.000 0.446 391 E N -0.460 119.756 120.200 0.028 0.000 2.114 391 E HA -0.252 4.099 4.350 0.002 0.000 0.199 391 E C 1.886 178.532 176.600 0.076 0.000 1.008 391 E CA 1.320 57.750 56.400 0.050 0.000 0.810 391 E CB -0.161 29.573 29.700 0.058 0.000 0.739 391 E HN 0.512 nan 8.360 nan 0.000 0.456 392 A N 1.347 124.218 122.820 0.084 0.000 1.930 392 A HA -0.217 4.104 4.320 0.002 0.000 0.217 392 A C 2.023 179.648 177.584 0.069 0.000 1.175 392 A CA 1.721 53.810 52.037 0.087 0.000 0.627 392 A CB -0.330 18.737 19.000 0.111 0.000 0.815 392 A HN 0.151 nan 8.150 nan 0.000 0.443 393 K N -0.141 120.327 120.400 0.114 0.000 2.076 393 K HA -0.092 4.229 4.320 0.002 0.000 0.204 393 K C 1.744 178.522 176.600 0.297 0.000 1.051 393 K CA 1.401 57.806 56.287 0.197 0.000 0.949 393 K CB -0.209 32.451 32.500 0.267 0.000 0.726 393 K HN 0.522 nan 8.250 nan 0.000 0.443 394 E N 0.422 120.742 120.200 0.200 0.000 2.077 394 E HA -0.175 4.176 4.350 0.002 0.000 0.193 394 E C 2.189 178.869 176.600 0.133 0.000 0.989 394 E CA 1.002 57.505 56.400 0.171 0.000 0.800 394 E CB 0.019 29.767 29.700 0.081 0.000 0.746 394 E HN 0.262 nan 8.360 nan 0.000 0.452 395 R N 0.194 120.742 120.500 0.079 0.000 2.148 395 R HA -0.058 4.283 4.340 0.002 0.000 0.223 395 R C 2.064 178.354 176.300 -0.016 0.000 1.088 395 R CA 0.997 57.121 56.100 0.040 0.000 0.985 395 R CB 0.004 30.327 30.300 0.039 0.000 0.880 395 R HN 0.111 nan 8.270 nan 0.000 0.451 396 A N -0.168 122.607 122.820 -0.075 0.000 1.855 396 A HA -0.109 4.212 4.320 0.002 0.000 0.213 396 A C 1.743 179.104 177.584 -0.373 0.000 1.195 396 A CA 0.841 52.729 52.037 -0.249 0.000 0.610 396 A CB -0.704 18.096 19.000 -0.334 0.000 0.837 396 A HN 0.376 nan 8.150 nan 0.000 0.444 397 Y N 0.096 120.349 120.300 -0.079 0.000 2.165 397 Y HA -0.226 4.327 4.550 0.005 0.000 0.286 397 Y C 2.465 178.334 175.900 -0.051 0.000 1.155 397 Y CA 1.628 59.679 58.100 -0.081 0.000 1.164 397 Y CB -0.573 37.874 38.460 -0.023 0.000 0.978 397 Y HN 0.395 nan 8.280 nan 0.000 0.513 398 E N 0.527 120.796 120.200 0.114 0.000 2.065 398 E HA -0.276 4.075 4.350 0.002 0.000 0.201 398 E C 2.355 179.033 176.600 0.130 0.000 1.016 398 E CA 1.689 58.150 56.400 0.101 0.000 0.818 398 E CB -0.621 29.144 29.700 0.108 0.000 0.749 398 E HN 0.351 nan 8.360 nan 0.000 0.453 399 A N 0.358 123.225 122.820 0.080 0.000 1.883 399 A HA -0.202 4.119 4.320 0.002 0.000 0.217 399 A C 2.462 180.089 177.584 0.072 0.000 1.186 399 A CA 1.787 53.883 52.037 0.100 0.000 0.624 399 A CB -0.894 18.085 19.000 -0.034 0.000 0.822 399 A HN 0.384 nan 8.150 nan 0.000 0.444 400 I N -0.688 119.820 120.570 -0.103 0.000 2.315 400 I HA -0.303 3.868 4.170 0.002 0.000 0.251 400 I C 2.611 178.656 176.117 -0.120 0.000 1.125 400 I CA 1.302 62.478 61.300 -0.206 0.000 1.392 400 I CB -0.241 37.485 38.000 -0.457 0.000 1.065 400 I HN 0.308 nan 8.210 nan 0.000 0.424 401 R N -0.490 119.940 120.500 -0.116 0.000 2.193 401 R HA -0.170 4.172 4.340 0.002 0.000 0.229 401 R C 1.486 177.563 176.300 -0.373 0.000 1.110 401 R CA 1.187 57.138 56.100 -0.250 0.000 0.988 401 R CB -0.232 29.821 30.300 -0.410 0.000 0.871 401 R HN 0.413 nan 8.270 nan 0.000 0.458 402 Y N -1.036 119.248 120.300 -0.027 0.000 2.466 402 Y HA 0.159 4.711 4.550 0.003 0.000 0.272 402 Y C 0.573 176.550 175.900 0.129 0.000 1.169 402 Y CA -0.089 58.025 58.100 0.025 0.000 1.285 402 Y CB 0.695 39.178 38.460 0.038 0.000 1.078 402 Y HN -0.196 nan 8.280 nan 0.000 0.523 403 V N -0.492 119.509 119.914 0.145 0.000 2.823 403 V HA 0.745 4.866 4.120 0.002 0.000 0.312 403 V C -1.082 175.061 176.094 0.081 0.000 1.072 403 V CA -0.897 61.488 62.300 0.141 0.000 0.937 403 V CB 1.898 33.775 31.823 0.089 0.000 1.013 403 V HN 0.178 nan 8.190 nan 0.000 0.430 404 C N 6.106 125.491 119.300 0.141 0.000 3.303 404 C HA 0.845 5.306 4.460 0.002 0.000 0.340 404 C C -2.050 173.052 174.990 0.186 0.000 1.274 404 C CA -0.760 58.291 59.018 0.055 0.000 1.234 404 C CB 0.851 28.614 27.740 0.038 0.000 1.532 404 C HN 1.370 nan 8.230 nan 0.000 0.483 405 F N 1.386 121.413 119.950 0.129 0.000 2.650 405 F HA 0.628 5.156 4.527 0.002 0.000 0.310 405 F C -0.707 175.150 175.800 0.096 0.000 1.112 405 F CA -0.782 57.280 58.000 0.103 0.000 0.986 405 F CB 0.714 39.731 39.000 0.029 0.000 1.285 405 F HN 0.848 nan 8.300 nan 0.000 0.440 406 E N 1.323 121.643 120.200 0.200 0.000 2.481 406 E HA 0.342 4.693 4.350 0.002 0.000 0.263 406 E C 1.223 177.925 176.600 0.171 0.000 0.992 406 E CA 1.809 58.287 56.400 0.129 0.000 0.938 406 E CB 0.452 30.237 29.700 0.141 0.000 0.933 406 E HN 1.228 nan 8.360 nan 0.000 0.453 407 G N 3.716 112.565 108.800 0.082 0.000 2.284 407 G HA2 -0.358 3.603 3.960 0.002 0.000 0.247 407 G HA3 -0.358 3.603 3.960 0.002 0.000 0.247 407 G C 0.501 175.466 174.900 0.109 0.000 1.012 407 G CA 0.337 45.515 45.100 0.129 0.000 0.618 407 G HN 0.722 nan 8.290 nan 0.000 0.521 408 M N 0.943 120.445 119.600 -0.162 0.000 2.256 408 M HA 0.269 4.750 4.480 0.002 0.000 0.392 408 M C 0.104 176.411 176.300 0.011 0.000 1.406 408 M CA 0.869 55.927 55.300 -0.403 0.000 0.861 408 M CB 0.048 31.949 32.600 -1.165 0.000 1.977 408 M HN 0.411 nan 8.290 nan 0.000 0.492 409 H N 5.108 124.229 119.070 0.084 0.000 2.600 409 H HA 0.571 5.129 4.556 0.002 0.000 0.357 409 H C -2.069 173.355 175.328 0.159 0.000 1.106 409 H CA -0.809 55.268 56.048 0.049 0.000 1.193 409 H CB 1.294 31.106 29.762 0.084 0.000 1.594 409 H HN 0.882 nan 8.280 nan 0.000 0.526 410 Y N 1.337 121.242 120.300 -0.658 0.000 2.562 410 Y HA 0.513 5.065 4.550 0.004 0.000 0.345 410 Y C -0.739 174.877 175.900 -0.473 0.000 1.045 410 Y CA -1.426 56.339 58.100 -0.559 0.000 1.028 410 Y CB 0.926 39.264 38.460 -0.204 0.000 1.297 410 Y HN 0.436 nan 8.280 nan 0.000 0.463 411 R N 1.711 122.147 120.500 -0.107 0.000 2.491 411 R HA 0.217 4.558 4.340 0.002 0.000 0.283 411 R C 0.005 176.449 176.300 0.240 0.000 1.072 411 R CA -0.448 55.670 56.100 0.031 0.000 1.048 411 R CB 0.790 31.136 30.300 0.076 0.000 0.983 411 R HN 0.782 nan 8.270 nan 0.000 0.450 412 K N 1.115 121.588 120.400 0.123 0.000 2.426 412 K HA -0.051 4.270 4.320 0.002 0.000 0.193 412 K C 0.158 176.732 176.600 -0.044 0.000 1.028 412 K CA 0.704 57.025 56.287 0.057 0.000 1.047 412 K CB 0.316 32.753 32.500 -0.105 0.000 0.821 412 K HN 0.603 nan 8.250 nan 0.000 0.513 413 D N 0.214 120.643 120.400 0.048 0.000 2.670 413 D HA 0.022 4.663 4.640 0.002 0.000 0.255 413 D C -0.163 176.131 176.300 -0.011 0.000 1.286 413 D CA -0.324 53.691 54.000 0.025 0.000 0.830 413 D CB 0.069 40.898 40.800 0.048 0.000 1.065 413 D HN -0.132 nan 8.370 nan 0.000 0.486 414 I N 1.323 121.869 120.570 -0.040 0.000 2.452 414 I HA 0.362 4.533 4.170 0.002 0.000 0.287 414 I C 1.810 177.825 176.117 -0.171 0.000 1.079 414 I CA 0.748 61.854 61.300 -0.324 0.000 1.387 414 I CB 0.250 38.114 38.000 -0.226 0.000 1.404 414 I HN 0.466 nan 8.210 nan 0.000 0.522 415 G N 5.397 114.104 108.800 -0.155 0.000 2.232 415 G HA2 -0.257 3.705 3.960 0.002 0.000 0.226 415 G HA3 -0.257 3.705 3.960 0.002 0.000 0.226 415 G C 0.853 175.336 174.900 -0.695 0.000 0.996 415 G CA 0.201 44.880 45.100 -0.702 0.000 0.626 415 G HN 0.455 nan 8.290 nan 0.000 0.509 416 D N 0.835 121.084 120.400 -0.251 0.000 2.149 416 D HA -0.002 4.639 4.640 0.002 0.000 0.198 416 D C 2.385 178.623 176.300 -0.104 0.000 0.990 416 D CA 1.443 55.363 54.000 -0.134 0.000 0.839 416 D CB -0.124 40.724 40.800 0.080 0.000 0.948 416 D HN 0.618 nan 8.370 nan 0.000 0.460 417 K N 0.246 120.641 120.400 -0.007 0.000 2.211 417 K HA 0.022 4.344 4.320 0.002 0.000 0.203 417 K C 1.956 178.583 176.600 0.045 0.000 1.050 417 K CA 0.943 57.261 56.287 0.051 0.000 0.945 417 K CB -0.011 32.578 32.500 0.148 0.000 0.732 417 K HN 0.028 nan 8.250 nan 0.000 0.451 418 A N 0.516 123.291 122.820 -0.075 0.000 2.178 418 A HA -0.110 4.211 4.320 0.002 0.000 0.218 418 A C 1.460 179.064 177.584 0.032 0.000 1.157 418 A CA 1.069 53.121 52.037 0.025 0.000 0.689 418 A CB -0.466 18.432 19.000 -0.170 0.000 0.787 418 A HN 0.159 nan 8.150 nan 0.000 0.465 419 F N 0.377 120.325 119.950 -0.004 0.000 2.387 419 F HA 0.031 4.559 4.527 0.002 0.000 0.294 419 F C 2.219 177.977 175.800 -0.070 0.000 1.093 419 F CA 0.974 58.947 58.000 -0.044 0.000 1.420 419 F CB -0.382 38.576 39.000 -0.070 0.000 1.086 419 F HN 0.366 nan 8.300 nan 0.000 0.531 420 K N -0.355 120.045 120.400 0.000 0.000 2.103 420 K HA -0.223 4.098 4.320 0.002 0.000 0.207 420 K C 1.210 177.696 176.600 -0.190 0.000 1.048 420 K CA 2.107 58.288 56.287 -0.176 0.000 0.930 420 K CB -1.109 31.199 32.500 -0.318 0.000 0.716 420 K HN 0.233 nan 8.250 nan 0.000 0.444 421 Y N 1.076 121.435 120.300 0.099 0.000 2.529 421 Y HA 0.297 4.848 4.550 0.002 0.000 0.290 421 Y C 0.644 176.608 175.900 0.106 0.000 1.177 421 Y CA -0.158 57.998 58.100 0.094 0.000 1.305 421 Y CB 0.063 38.580 38.460 0.096 0.000 1.047 421 Y HN -0.054 nan 8.280 nan 0.000 0.522 422 L N -1.542 119.822 121.223 0.234 0.000 2.279 422 L HA 0.674 5.015 4.340 0.002 0.000 0.262 422 L C -0.008 176.945 176.870 0.137 0.000 1.019 422 L CA -0.872 54.094 54.840 0.210 0.000 0.823 422 L CB 2.177 44.378 42.059 0.238 0.000 1.358 422 L HN -0.156 nan 8.230 nan 0.000 0.432 423 S N 0.000 115.770 115.700 0.116 0.000 2.498 423 S HA 0.000 4.471 4.470 0.002 0.000 0.327 423 S CA 0.000 58.243 58.200 0.071 0.000 1.107 423 S CB 0.000 63.239 63.200 0.065 0.000 0.593 423 S HN 0.000 nan 8.310 nan 0.000 0.517