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 1h1y_1_A DATA FIRST_RESID 5 DATA SEQUENCE AAKIAPSMLS SDFANLAAEA DRMVRLGADW LHMDIMDGHF VPNLTIGAPV DATA SEQUENCE IQSLRKHTKA YLDCHLMVTN PSDYVEPLAK AGASGFTFHI EVSRDNWQEL DATA SEQUENCE IQSIKAKGMR PGVSLRPGTP VEEVFPLVEA ENPVELVLVM TVEPGFGGQK DATA SEQUENCE FMPEMMEKVR ALRKKYPSLD IEVDGGLGPS TIDVAASAGA NCIVAGSSIF DATA SEQUENCE GAAEPGEVIS ALRKSVEGSQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.511 177.584 -0.121 0.000 1.274 5 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 5 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 6 A N 2.109 124.850 122.820 -0.131 0.000 2.477 6 A HA 0.608 4.931 4.320 0.005 0.000 0.246 6 A C -0.062 177.357 177.584 -0.274 0.000 1.078 6 A CA 0.224 52.155 52.037 -0.177 0.000 0.770 6 A CB 0.093 19.009 19.000 -0.139 0.000 1.011 6 A HN 0.549 nan 8.150 nan 0.000 0.494 7 K N 2.913 123.078 120.400 -0.391 0.000 2.578 7 K HA 0.375 4.699 4.320 0.005 0.000 0.250 7 K C -1.329 174.964 176.600 -0.512 0.000 0.955 7 K CA -0.469 55.431 56.287 -0.645 0.000 0.825 7 K CB 1.635 33.383 32.500 -1.253 0.000 1.151 7 K HN 0.517 nan 8.250 nan 0.000 0.432 8 I N 2.064 122.411 120.570 -0.372 0.000 2.315 8 I HA 0.348 4.521 4.170 0.005 0.000 0.291 8 I C 0.243 176.264 176.117 -0.161 0.000 1.006 8 I CA -0.928 60.237 61.300 -0.225 0.000 1.265 8 I CB 0.949 38.856 38.000 -0.154 0.000 1.387 8 I HN 0.535 nan 8.210 nan 0.000 0.475 9 A N 9.049 131.828 122.820 -0.068 0.000 2.536 9 A HA 0.707 5.030 4.320 0.005 0.000 0.329 9 A C -2.573 175.096 177.584 0.142 0.000 1.321 9 A CA -1.402 50.704 52.037 0.115 0.000 0.804 9 A CB 0.357 19.529 19.000 0.286 0.000 1.126 9 A HN 0.393 nan 8.150 nan 0.000 0.480 10 P HA 0.031 nan 4.420 nan 0.000 0.266 10 P C 0.179 177.670 177.300 0.319 0.000 1.195 10 P CA 0.412 63.611 63.100 0.164 0.000 0.768 10 P CB 0.843 32.584 31.700 0.068 0.000 0.838 11 S N 3.430 119.338 115.700 0.346 0.000 2.400 11 S HA 0.163 4.636 4.470 0.005 0.000 0.295 11 S C 1.344 176.067 174.600 0.204 0.000 1.113 11 S CA -0.546 57.843 58.200 0.316 0.000 1.064 11 S CB -0.384 62.967 63.200 0.252 0.000 0.990 11 S HN 0.194 nan 8.310 nan 0.000 0.502 12 M N 4.709 124.369 119.600 0.099 0.000 2.539 12 M HA -0.034 4.449 4.480 0.005 0.000 0.261 12 M C 1.627 177.601 176.300 -0.544 0.000 1.069 12 M CA 0.642 55.821 55.300 -0.201 0.000 1.081 12 M CB -1.492 31.052 32.600 -0.094 0.000 1.412 12 M HN 0.713 nan 8.290 nan 0.000 0.482 13 L N -0.004 121.075 121.223 -0.240 0.000 2.265 13 L HA -0.071 4.272 4.340 0.005 0.000 0.215 13 L C 1.774 178.441 176.870 -0.338 0.000 1.117 13 L CA 1.591 56.334 54.840 -0.162 0.000 0.782 13 L CB -0.453 41.684 42.059 0.129 0.000 0.914 13 L HN 0.118 nan 8.230 nan 0.000 0.441 14 S N -1.268 114.205 115.700 -0.378 0.000 2.556 14 S HA 0.151 4.624 4.470 0.005 0.000 0.216 14 S C 0.894 174.979 174.600 -0.857 0.000 0.970 14 S CA 0.321 58.298 58.200 -0.372 0.000 0.912 14 S CB -0.280 62.897 63.200 -0.040 0.000 0.790 14 S HN 0.731 nan 8.310 nan 0.000 0.504 15 S N 1.083 116.012 115.700 -1.285 0.000 2.666 15 S HA 0.355 4.829 4.470 0.005 0.000 0.279 15 S C -0.448 173.742 174.600 -0.684 0.000 1.149 15 S CA -0.676 56.720 58.200 -1.340 0.000 1.020 15 S CB 0.471 62.920 63.200 -1.252 0.000 1.127 15 S HN 0.097 nan 8.310 nan 0.000 0.537 16 D N 0.181 120.338 120.400 -0.405 0.000 2.402 16 D HA 0.220 4.863 4.640 0.005 0.000 0.235 16 D C 0.264 176.476 176.300 -0.145 0.000 1.226 16 D CA -0.440 53.449 54.000 -0.185 0.000 0.918 16 D CB -0.599 40.155 40.800 -0.076 0.000 1.043 16 D HN 0.506 nan 8.370 nan 0.000 0.506 17 F N 2.099 121.993 119.950 -0.093 0.000 2.287 17 F HA -0.196 4.334 4.527 0.004 0.000 0.301 17 F C 2.384 178.156 175.800 -0.046 0.000 1.069 17 F CA 0.965 58.924 58.000 -0.068 0.000 1.372 17 F CB 0.172 39.139 39.000 -0.055 0.000 1.056 17 F HN 0.505 nan 8.300 nan 0.000 0.523 18 A N -1.136 121.762 122.820 0.130 0.000 2.208 18 A HA 0.030 4.353 4.320 0.005 0.000 0.209 18 A C 0.961 178.563 177.584 0.031 0.000 1.161 18 A CA 0.625 52.705 52.037 0.071 0.000 0.782 18 A CB -0.175 18.856 19.000 0.052 0.000 0.816 18 A HN 0.249 nan 8.150 nan 0.000 0.477 19 N N -0.039 118.669 118.700 0.012 0.000 2.622 19 N HA 0.257 5.000 4.740 0.005 0.000 0.304 19 N C 0.592 176.088 175.510 -0.024 0.000 1.844 19 N CA -0.112 52.931 53.050 -0.012 0.000 0.886 19 N CB 0.698 39.180 38.487 -0.008 0.000 1.366 19 N HN 0.288 nan 8.380 nan 0.000 0.491 20 L N 0.388 121.602 121.223 -0.015 0.000 2.013 20 L HA -0.203 4.140 4.340 0.005 0.000 0.212 20 L C 2.403 179.259 176.870 -0.023 0.000 1.073 20 L CA 1.688 56.519 54.840 -0.014 0.000 0.753 20 L CB -0.198 41.882 42.059 0.035 0.000 0.890 20 L HN 0.274 nan 8.230 nan 0.000 0.432 21 A N -0.345 122.426 122.820 -0.081 0.000 1.908 21 A HA -0.209 4.114 4.320 0.005 0.000 0.218 21 A C 2.462 180.019 177.584 -0.044 0.000 1.181 21 A CA 1.854 53.825 52.037 -0.111 0.000 0.627 21 A CB -0.707 18.055 19.000 -0.397 0.000 0.818 21 A HN 0.465 nan 8.150 nan 0.000 0.445 22 A N -0.626 122.168 122.820 -0.044 0.000 1.930 22 A HA -0.115 4.208 4.320 0.005 0.000 0.217 22 A C 1.954 179.557 177.584 0.032 0.000 1.175 22 A CA 1.554 53.589 52.037 -0.004 0.000 0.627 22 A CB -0.382 18.614 19.000 -0.006 0.000 0.815 22 A HN 0.476 nan 8.150 nan 0.000 0.443 23 E N 0.014 120.238 120.200 0.040 0.000 2.106 23 E HA -0.118 4.235 4.350 0.005 0.000 0.192 23 E C 2.352 179.027 176.600 0.125 0.000 0.984 23 E CA 1.147 57.608 56.400 0.102 0.000 0.806 23 E CB -0.491 29.252 29.700 0.071 0.000 0.750 23 E HN 0.575 nan 8.360 nan 0.000 0.458 24 A N 1.799 124.672 122.820 0.088 0.000 1.877 24 A HA -0.203 4.121 4.320 0.005 0.000 0.216 24 A C 1.892 179.529 177.584 0.088 0.000 1.186 24 A CA 1.798 53.895 52.037 0.100 0.000 0.620 24 A CB -0.446 18.606 19.000 0.086 0.000 0.822 24 A HN 0.065 nan 8.150 nan 0.000 0.443 25 D N -0.823 119.618 120.400 0.068 0.000 2.104 25 D HA -0.169 4.474 4.640 0.005 0.000 0.194 25 D C 2.099 178.429 176.300 0.050 0.000 0.994 25 D CA 1.417 55.452 54.000 0.058 0.000 0.830 25 D CB -0.325 40.503 40.800 0.047 0.000 0.959 25 D HN 0.500 nan 8.370 nan 0.000 0.452 26 R N -0.176 120.353 120.500 0.050 0.000 2.083 26 R HA -0.131 4.212 4.340 0.005 0.000 0.237 26 R C 2.118 178.429 176.300 0.018 0.000 1.137 26 R CA 1.214 57.335 56.100 0.035 0.000 0.951 26 R CB -0.066 30.263 30.300 0.048 0.000 0.851 26 R HN 0.096 nan 8.270 nan 0.000 0.434 27 M N 0.045 119.666 119.600 0.035 0.000 2.117 27 M HA -0.125 4.358 4.480 0.005 0.000 0.262 27 M C 2.330 178.637 176.300 0.013 0.000 1.065 27 M CA 1.190 56.489 55.300 -0.001 0.000 1.114 27 M CB -0.613 32.012 32.600 0.043 0.000 1.361 27 M HN 0.085 nan 8.290 nan 0.000 0.408 28 V N -0.242 119.700 119.914 0.045 0.000 2.343 28 V HA -0.257 3.866 4.120 0.005 0.000 0.247 28 V C 2.505 178.615 176.094 0.026 0.000 1.051 28 V CA 1.809 64.138 62.300 0.049 0.000 1.036 28 V CB -0.780 31.084 31.823 0.069 0.000 0.654 28 V HN 0.422 nan 8.190 nan 0.000 0.451 29 R N -0.236 120.277 120.500 0.022 0.000 2.127 29 R HA -0.080 4.263 4.340 0.005 0.000 0.238 29 R C 1.869 178.166 176.300 -0.005 0.000 1.134 29 R CA 1.397 57.504 56.100 0.011 0.000 0.975 29 R CB -0.211 30.096 30.300 0.013 0.000 0.865 29 R HN 0.459 nan 8.270 nan 0.000 0.447 30 L N -0.845 120.368 121.223 -0.017 0.000 2.612 30 L HA 0.237 4.580 4.340 0.005 0.000 0.230 30 L C 0.963 177.807 176.870 -0.043 0.000 1.140 30 L CA 0.478 55.295 54.840 -0.038 0.000 0.896 30 L CB 0.572 42.594 42.059 -0.063 0.000 1.065 30 L HN 0.607 nan 8.230 nan 0.000 0.447 31 G N -0.418 108.365 108.800 -0.029 0.000 2.179 31 G HA2 -0.217 3.746 3.960 0.005 0.000 0.220 31 G HA3 -0.217 3.746 3.960 0.005 0.000 0.220 31 G C 0.420 175.297 174.900 -0.038 0.000 0.990 31 G CA -0.170 44.909 45.100 -0.034 0.000 0.646 31 G HN 0.435 nan 8.290 nan 0.000 0.517 32 A N 0.325 123.130 122.820 -0.025 0.000 2.498 32 A HA 0.509 4.832 4.320 0.005 0.000 0.239 32 A C 1.178 178.770 177.584 0.014 0.000 1.068 32 A CA 1.038 53.069 52.037 -0.011 0.000 0.766 32 A CB 0.282 19.299 19.000 0.028 0.000 1.003 32 A HN 0.244 nan 8.150 nan 0.000 0.497 33 D N 0.670 121.050 120.400 -0.035 0.000 2.201 33 D HA 0.034 4.677 4.640 0.005 0.000 0.209 33 D C -0.163 176.276 176.300 0.232 0.000 0.961 33 D CA 1.132 55.104 54.000 -0.047 0.000 0.861 33 D CB 0.180 40.765 40.800 -0.359 0.000 0.997 33 D HN 0.660 nan 8.370 nan 0.000 0.486 34 W N 0.411 121.739 121.300 0.046 0.000 3.032 34 W HA 0.526 5.189 4.660 0.005 0.000 0.341 34 W C -0.683 175.935 176.519 0.165 0.000 1.202 34 W CA -0.881 56.552 57.345 0.148 0.000 1.132 34 W CB 0.328 29.889 29.460 0.168 0.000 1.465 34 W HN -0.331 nan 8.180 nan 0.000 0.576 35 L N 1.837 123.330 121.223 0.451 0.000 2.319 35 L HA 0.271 4.615 4.340 0.005 0.000 0.281 35 L C -0.496 176.567 176.870 0.321 0.000 1.005 35 L CA -0.891 54.140 54.840 0.317 0.000 0.828 35 L CB 1.253 43.443 42.059 0.219 0.000 1.227 35 L HN 0.357 nan 8.230 nan 0.000 0.415 36 H N 5.061 124.276 119.070 0.242 0.000 2.668 36 H HA 0.378 4.938 4.556 0.005 0.000 0.303 36 H C -0.634 174.787 175.328 0.154 0.000 1.074 36 H CA -0.281 55.896 56.048 0.214 0.000 1.406 36 H CB 0.728 30.622 29.762 0.219 0.000 1.442 36 H HN 0.317 nan 8.280 nan 0.000 0.482 37 M N 4.643 124.092 119.600 -0.251 0.000 2.072 37 M HA 0.202 4.685 4.480 0.005 0.000 0.331 37 M C -0.729 175.444 176.300 -0.210 0.000 1.004 37 M CA -0.627 54.593 55.300 -0.133 0.000 0.952 37 M CB 1.089 33.644 32.600 -0.075 0.000 1.511 37 M HN 0.602 nan 8.290 nan 0.000 0.422 38 D N 4.604 124.969 120.400 -0.058 0.000 2.325 38 D HA 0.376 5.019 4.640 0.005 0.000 0.251 38 D C -0.224 176.025 176.300 -0.086 0.000 1.196 38 D CA 0.127 54.098 54.000 -0.048 0.000 0.866 38 D CB 1.642 42.482 40.800 0.067 0.000 1.101 38 D HN 0.528 nan 8.370 nan 0.000 0.476 39 I N 3.592 124.056 120.570 -0.178 0.000 2.330 39 I HA 0.244 4.417 4.170 0.005 0.000 0.286 39 I C 0.154 176.136 176.117 -0.226 0.000 1.025 39 I CA -0.270 60.910 61.300 -0.199 0.000 1.197 39 I CB 0.739 38.577 38.000 -0.270 0.000 1.358 39 I HN 0.111 nan 8.210 nan 0.000 0.467 40 M N 5.390 124.891 119.600 -0.165 0.000 2.393 40 M HA 0.268 4.751 4.480 0.005 0.000 0.316 40 M C -0.174 176.077 176.300 -0.082 0.000 1.087 40 M CA -0.669 54.551 55.300 -0.133 0.000 0.937 40 M CB 2.079 34.590 32.600 -0.147 0.000 1.668 40 M HN 0.465 nan 8.290 nan 0.000 0.438 41 D N 0.349 120.735 120.400 -0.023 0.000 2.368 41 D HA 0.189 4.833 4.640 0.005 0.000 0.218 41 D C 1.139 177.536 176.300 0.160 0.000 1.112 41 D CA 0.372 54.409 54.000 0.062 0.000 0.834 41 D CB 0.169 41.019 40.800 0.084 0.000 0.953 41 D HN 0.948 nan 8.370 nan 0.000 0.505 42 G N 0.150 108.991 108.800 0.068 0.000 2.189 42 G HA2 -0.392 3.571 3.960 0.005 0.000 0.267 42 G HA3 -0.392 3.571 3.960 0.005 0.000 0.267 42 G C 0.827 175.703 174.900 -0.041 0.000 0.975 42 G CA 0.972 46.083 45.100 0.019 0.000 0.644 42 G HN 0.531 nan 8.290 nan 0.000 0.537 43 H N -2.212 116.868 119.070 0.017 0.000 2.373 43 H HA 0.384 4.943 4.556 0.005 0.000 0.290 43 H C 1.848 177.206 175.328 0.050 0.000 0.989 43 H CA 0.861 56.931 56.048 0.037 0.000 1.250 43 H CB -0.454 29.348 29.762 0.066 0.000 1.477 43 H HN 0.247 nan 8.280 nan 0.000 0.551 44 F N 1.912 121.899 119.950 0.062 0.000 2.186 44 F HA 0.031 4.561 4.527 0.005 0.000 0.299 44 F C 0.569 176.320 175.800 -0.082 0.000 1.090 44 F CA 0.637 58.622 58.000 -0.025 0.000 1.307 44 F CB 0.276 39.233 39.000 -0.072 0.000 1.019 44 F HN -0.048 nan 8.300 nan 0.000 0.489 45 V N -2.813 117.000 119.914 -0.169 0.000 2.962 45 V HA 0.483 4.606 4.120 0.005 0.000 0.313 45 V C -2.540 173.455 176.094 -0.165 0.000 1.099 45 V CA -1.960 60.182 62.300 -0.263 0.000 0.971 45 V CB 1.449 33.117 31.823 -0.258 0.000 1.028 45 V HN -0.056 nan 8.190 nan 0.000 0.430 46 P HA 0.222 nan 4.420 nan 0.000 0.237 46 P C -0.495 176.753 177.300 -0.087 0.000 1.723 46 P CA 0.520 63.585 63.100 -0.058 0.000 0.882 46 P CB -0.438 31.297 31.700 0.058 0.000 1.810 47 N N -0.043 118.535 118.700 -0.204 0.000 2.598 47 N HA 0.440 5.183 4.740 0.005 0.000 0.263 47 N C -1.963 173.453 175.510 -0.156 0.000 1.254 47 N CA -0.684 52.221 53.050 -0.243 0.000 0.863 47 N CB 1.849 39.961 38.487 -0.624 0.000 1.586 47 N HN -0.017 nan 8.380 nan 0.000 0.491 48 L N 2.562 123.719 121.223 -0.111 0.000 2.381 48 L HA 0.515 4.858 4.340 0.005 0.000 0.274 48 L C 0.612 177.412 176.870 -0.117 0.000 0.988 48 L CA -0.154 54.635 54.840 -0.085 0.000 0.824 48 L CB 1.765 43.800 42.059 -0.042 0.000 1.263 48 L HN 0.932 nan 8.230 nan 0.000 0.410 49 T N 2.512 116.988 114.554 -0.130 0.000 3.571 49 T HA 0.434 4.787 4.350 0.005 0.000 0.217 49 T C 0.417 174.980 174.700 -0.228 0.000 0.925 49 T CA 0.284 62.275 62.100 -0.181 0.000 1.376 49 T CB 0.030 68.840 68.868 -0.098 0.000 1.375 49 T HN 0.544 nan 8.240 nan 0.000 0.404 50 I N -1.091 119.393 120.570 -0.143 0.000 3.006 50 I HA 0.882 5.055 4.170 0.005 0.000 0.306 50 I C -0.190 175.897 176.117 -0.050 0.000 1.250 50 I CA -1.506 59.729 61.300 -0.108 0.000 0.996 50 I CB 1.977 39.937 38.000 -0.066 0.000 1.261 50 I HN 0.566 nan 8.210 nan 0.000 0.442 51 G N 0.987 109.781 108.800 -0.010 0.000 3.211 51 G HA2 0.605 4.568 3.960 0.005 0.000 0.262 51 G HA3 0.605 4.568 3.960 0.005 0.000 0.262 51 G C 0.543 175.477 174.900 0.056 0.000 1.352 51 G CA -0.331 44.796 45.100 0.044 0.000 1.004 51 G HN 0.950 nan 8.290 nan 0.000 0.559 52 A N -0.120 122.763 122.820 0.105 0.000 1.978 52 A HA 0.044 4.367 4.320 0.005 0.000 0.220 52 A C 0.269 177.884 177.584 0.050 0.000 1.170 52 A CA 2.334 54.420 52.037 0.083 0.000 0.636 52 A CB -1.243 17.821 19.000 0.106 0.000 0.810 52 A HN 0.414 nan 8.150 nan 0.000 0.448 53 P HA -0.093 nan 4.420 nan 0.000 0.217 53 P C 1.550 178.870 177.300 0.033 0.000 1.150 53 P CA 1.138 64.255 63.100 0.029 0.000 0.832 53 P CB -0.044 31.667 31.700 0.019 0.000 0.787 54 V N -0.321 119.612 119.914 0.032 0.000 2.379 54 V HA -0.185 3.938 4.120 0.005 0.000 0.245 54 V C 2.290 178.416 176.094 0.054 0.000 1.044 54 V CA 1.403 63.728 62.300 0.043 0.000 1.036 54 V CB -1.015 30.830 31.823 0.038 0.000 0.664 54 V HN 0.034 nan 8.190 nan 0.000 0.453 55 I N 0.089 120.686 120.570 0.044 0.000 2.226 55 I HA -0.282 3.891 4.170 0.005 0.000 0.245 55 I C 2.521 178.662 176.117 0.041 0.000 1.100 55 I CA 1.754 63.077 61.300 0.038 0.000 1.374 55 I CB -1.253 36.761 38.000 0.023 0.000 1.057 55 I HN 0.444 nan 8.210 nan 0.000 0.413 56 Q N 0.691 120.514 119.800 0.039 0.000 2.061 56 Q HA -0.182 4.162 4.340 0.005 0.000 0.204 56 Q C 2.421 178.449 176.000 0.046 0.000 0.984 56 Q CA 2.417 58.240 55.803 0.033 0.000 0.846 56 Q CB 0.116 28.870 28.738 0.027 0.000 0.902 56 Q HN 0.389 nan 8.270 nan 0.000 0.421 57 S N 0.535 116.273 115.700 0.063 0.000 2.368 57 S HA -0.150 4.323 4.470 0.005 0.000 0.225 57 S C 1.724 176.421 174.600 0.161 0.000 1.030 57 S CA 1.093 59.353 58.200 0.100 0.000 0.999 57 S CB -0.350 62.910 63.200 0.100 0.000 0.844 57 S HN 0.382 nan 8.310 nan 0.000 0.459 58 L N 2.196 123.496 121.223 0.128 0.000 2.046 58 L HA 0.006 4.349 4.340 0.005 0.000 0.208 58 L C 2.209 179.161 176.870 0.136 0.000 1.077 58 L CA 1.706 56.632 54.840 0.143 0.000 0.747 58 L CB -0.617 41.498 42.059 0.095 0.000 0.896 58 L HN 0.071 nan 8.230 nan 0.000 0.432 59 R N 0.366 120.913 120.500 0.078 0.000 2.159 59 R HA -0.152 4.191 4.340 0.005 0.000 0.237 59 R C 2.036 178.354 176.300 0.030 0.000 1.131 59 R CA 1.574 57.702 56.100 0.047 0.000 0.982 59 R CB -0.437 29.874 30.300 0.018 0.000 0.868 59 R HN 0.428 nan 8.270 nan 0.000 0.453 60 K N -1.056 119.350 120.400 0.010 0.000 2.362 60 K HA -0.080 4.244 4.320 0.005 0.000 0.200 60 K C 1.207 177.686 176.600 -0.201 0.000 1.046 60 K CA 1.054 57.277 56.287 -0.106 0.000 0.952 60 K CB -0.010 32.387 32.500 -0.171 0.000 0.753 60 K HN 0.442 nan 8.250 nan 0.000 0.466 61 H N -1.402 117.683 119.070 0.025 0.000 2.750 61 H HA 0.106 4.665 4.556 0.005 0.000 0.263 61 H C 0.321 175.669 175.328 0.033 0.000 0.964 61 H CA 0.524 56.590 56.048 0.029 0.000 1.205 61 H CB 1.234 31.016 29.762 0.032 0.000 1.454 61 H HN -0.040 nan 8.280 nan 0.000 0.503 62 T N -0.111 114.526 114.554 0.139 0.000 2.903 62 T HA 0.280 4.634 4.350 0.005 0.000 0.299 62 T C 0.195 174.939 174.700 0.073 0.000 1.093 62 T CA -0.651 61.511 62.100 0.103 0.000 1.002 62 T CB 2.043 70.977 68.868 0.109 0.000 1.127 62 T HN 0.051 nan 8.240 nan 0.000 0.488 63 K N 1.565 122.008 120.400 0.070 0.000 2.372 63 K HA 0.450 4.773 4.320 0.005 0.000 0.200 63 K C 0.804 177.454 176.600 0.083 0.000 1.022 63 K CA -0.336 55.988 56.287 0.062 0.000 1.125 63 K CB 0.554 33.088 32.500 0.057 0.000 0.855 63 K HN 0.647 nan 8.250 nan 0.000 0.524 64 A N 1.074 123.955 122.820 0.102 0.000 2.466 64 A HA -0.054 4.269 4.320 0.005 0.000 0.238 64 A C -0.601 177.077 177.584 0.155 0.000 1.074 64 A CA -0.038 52.089 52.037 0.150 0.000 0.774 64 A CB -0.152 18.942 19.000 0.157 0.000 1.015 64 A HN 0.371 nan 8.150 nan 0.000 0.498 65 Y N 1.681 122.025 120.300 0.072 0.000 2.569 65 Y HA 0.354 4.908 4.550 0.005 0.000 0.332 65 Y C -0.190 175.684 175.900 -0.043 0.000 1.120 65 Y CA 0.211 58.285 58.100 -0.042 0.000 1.416 65 Y CB 0.186 38.559 38.460 -0.146 0.000 1.210 65 Y HN 0.456 nan 8.280 nan 0.000 0.528 66 L N 7.018 128.083 121.223 -0.263 0.000 2.272 66 L HA 0.190 4.533 4.340 0.005 0.000 0.284 66 L C -0.515 176.182 176.870 -0.289 0.000 1.045 66 L CA -0.626 54.127 54.840 -0.146 0.000 0.842 66 L CB 0.584 42.577 42.059 -0.111 0.000 1.224 66 L HN 0.625 nan 8.230 nan 0.000 0.430 67 D N 2.848 123.212 120.400 -0.059 0.000 2.402 67 D HA 0.145 4.788 4.640 0.005 0.000 0.235 67 D C -0.606 175.616 176.300 -0.129 0.000 1.226 67 D CA -0.147 53.842 54.000 -0.018 0.000 0.918 67 D CB 0.430 41.428 40.800 0.331 0.000 1.043 67 D HN 0.343 nan 8.370 nan 0.000 0.506 68 C N 4.618 123.815 119.300 -0.172 0.000 2.285 68 C HA 0.313 4.776 4.460 0.005 0.000 0.335 68 C C 0.220 175.090 174.990 -0.201 0.000 1.267 68 C CA -0.814 58.071 59.018 -0.222 0.000 1.762 68 C CB -0.236 27.374 27.740 -0.216 0.000 2.365 68 C HN 0.607 nan 8.230 nan 0.000 0.527 69 H N 4.264 123.132 119.070 -0.338 0.000 2.581 69 H HA 0.320 4.880 4.556 0.006 0.000 0.308 69 H C -0.813 174.386 175.328 -0.214 0.000 1.040 69 H CA -0.919 55.007 56.048 -0.203 0.000 1.231 69 H CB 0.542 30.287 29.762 -0.028 0.000 1.396 69 H HN 0.498 nan 8.280 nan 0.000 0.467 70 L N 7.304 128.443 121.223 -0.140 0.000 2.334 70 L HA 0.160 4.504 4.340 0.005 0.000 0.286 70 L C 0.119 176.884 176.870 -0.174 0.000 1.108 70 L CA 0.215 54.870 54.840 -0.308 0.000 0.875 70 L CB 0.268 42.054 42.059 -0.454 0.000 1.246 70 L HN 0.815 nan 8.230 nan 0.000 0.439 71 M N 4.788 124.236 119.600 -0.255 0.000 3.347 71 M HA 0.253 4.736 4.480 0.005 0.000 0.260 71 M C -0.225 176.043 176.300 -0.052 0.000 1.362 71 M CA -0.237 55.014 55.300 -0.082 0.000 1.497 71 M CB 0.477 33.026 32.600 -0.085 0.000 1.080 71 M HN 0.379 nan 8.290 nan 0.000 0.592 72 V N -2.364 117.418 119.914 -0.221 0.000 3.078 72 V HA 0.623 4.746 4.120 0.005 0.000 0.311 72 V C 0.739 176.746 176.094 -0.145 0.000 1.138 72 V CA -0.551 61.668 62.300 -0.136 0.000 1.007 72 V CB 1.539 33.166 31.823 -0.326 0.000 1.045 72 V HN 0.581 nan 8.190 nan 0.000 0.432 73 T N -1.056 113.516 114.554 0.031 0.000 3.043 73 T HA 0.024 4.378 4.350 0.005 0.000 0.263 73 T C 0.688 175.414 174.700 0.043 0.000 1.094 73 T CA 1.088 63.219 62.100 0.052 0.000 1.127 73 T CB -0.571 68.374 68.868 0.127 0.000 0.905 73 T HN 1.039 nan 8.240 nan 0.000 0.490 74 N N 0.950 119.707 118.700 0.095 0.000 2.813 74 N HA 0.236 4.979 4.740 0.005 0.000 0.282 74 N C -2.308 173.347 175.510 0.242 0.000 1.748 74 N CA -2.053 51.074 53.050 0.129 0.000 0.860 74 N CB 1.193 39.746 38.487 0.110 0.000 1.204 74 N HN 0.166 nan 8.380 nan 0.000 0.490 75 P HA -0.143 nan 4.420 nan 0.000 0.217 75 P C 1.141 178.664 177.300 0.371 0.000 1.148 75 P CA 1.036 64.335 63.100 0.331 0.000 0.828 75 P CB 0.319 32.188 31.700 0.281 0.000 0.783 76 S N 0.175 115.959 115.700 0.140 0.000 2.383 76 S HA -0.136 4.338 4.470 0.005 0.000 0.229 76 S C 1.394 176.022 174.600 0.046 0.000 1.030 76 S CA 1.516 59.732 58.200 0.027 0.000 1.002 76 S CB -0.875 62.303 63.200 -0.037 0.000 0.829 76 S HN 0.266 nan 8.310 nan 0.000 0.467 77 D N -0.378 120.064 120.400 0.070 0.000 2.363 77 D HA 0.016 4.659 4.640 0.005 0.000 0.226 77 D C 0.568 176.767 176.300 -0.168 0.000 1.020 77 D CA 0.636 54.593 54.000 -0.072 0.000 0.892 77 D CB -0.024 40.685 40.800 -0.153 0.000 0.900 77 D HN 0.502 nan 8.370 nan 0.000 0.531 78 Y N -0.516 119.861 120.300 0.128 0.000 2.442 78 Y HA 0.056 4.608 4.550 0.004 0.000 0.250 78 Y C 2.181 178.250 175.900 0.282 0.000 1.113 78 Y CA -0.137 58.084 58.100 0.203 0.000 1.273 78 Y CB 0.225 38.828 38.460 0.238 0.000 1.138 78 Y HN -0.203 nan 8.280 nan 0.000 0.522 79 V N 0.078 120.123 119.914 0.219 0.000 2.255 79 V HA -0.273 3.850 4.120 0.005 0.000 0.247 79 V C 2.453 178.544 176.094 -0.004 0.000 1.051 79 V CA 2.190 64.444 62.300 -0.077 0.000 1.018 79 V CB -0.251 31.396 31.823 -0.293 0.000 0.641 79 V HN 0.320 nan 8.190 nan 0.000 0.445 80 E N -0.242 119.948 120.200 -0.017 0.000 2.031 80 E HA -0.151 4.202 4.350 0.005 0.000 0.193 80 E C 0.320 176.927 176.600 0.011 0.000 0.994 80 E CA 1.900 58.287 56.400 -0.020 0.000 0.800 80 E CB -1.400 28.276 29.700 -0.041 0.000 0.752 80 E HN 0.448 nan 8.360 nan 0.000 0.447 81 P HA -0.111 nan 4.420 nan 0.000 0.215 81 P C 1.669 179.018 177.300 0.081 0.000 1.153 81 P CA 1.113 64.233 63.100 0.034 0.000 0.853 81 P CB -0.097 31.608 31.700 0.008 0.000 0.788 82 L N -1.434 119.884 121.223 0.159 0.000 2.156 82 L HA -0.096 4.248 4.340 0.005 0.000 0.208 82 L C 2.426 179.359 176.870 0.105 0.000 1.095 82 L CA 1.260 56.201 54.840 0.167 0.000 0.770 82 L CB -1.009 41.234 42.059 0.306 0.000 0.914 82 L HN -0.048 nan 8.230 nan 0.000 0.439 83 A N 0.223 123.091 122.820 0.080 0.000 1.902 83 A HA -0.211 4.112 4.320 0.005 0.000 0.217 83 A C 2.315 179.906 177.584 0.011 0.000 1.181 83 A CA 1.550 53.602 52.037 0.026 0.000 0.623 83 A CB -0.299 18.696 19.000 -0.008 0.000 0.818 83 A HN 0.276 nan 8.150 nan 0.000 0.443 84 K N -0.393 120.014 120.400 0.012 0.000 2.097 84 K HA -0.040 4.284 4.320 0.005 0.000 0.206 84 K C 2.135 178.739 176.600 0.008 0.000 1.049 84 K CA 1.036 57.325 56.287 0.004 0.000 0.933 84 K CB -0.273 32.227 32.500 0.001 0.000 0.717 84 K HN 0.443 nan 8.250 nan 0.000 0.442 85 A N 0.291 123.123 122.820 0.020 0.000 2.121 85 A HA 0.041 4.364 4.320 0.005 0.000 0.218 85 A C 1.448 179.036 177.584 0.008 0.000 1.154 85 A CA 1.336 53.385 52.037 0.019 0.000 0.679 85 A CB -0.346 18.674 19.000 0.034 0.000 0.795 85 A HN 0.453 nan 8.150 nan 0.000 0.458 86 G N -2.396 106.404 108.800 -0.001 0.000 2.134 86 G HA2 0.191 4.154 3.960 0.005 0.000 0.209 86 G HA3 0.191 4.154 3.960 0.005 0.000 0.209 86 G C 0.317 175.185 174.900 -0.053 0.000 0.993 86 G CA 0.158 45.244 45.100 -0.022 0.000 0.669 86 G HN 1.519 nan 8.290 nan 0.000 0.519 87 A N 0.047 122.842 122.820 -0.040 0.000 2.498 87 A HA 0.702 5.025 4.320 0.005 0.000 0.239 87 A C 1.460 178.938 177.584 -0.178 0.000 1.068 87 A CA 1.315 53.300 52.037 -0.087 0.000 0.766 87 A CB 0.464 19.462 19.000 -0.002 0.000 1.003 87 A HN 0.951 nan 8.150 nan 0.000 0.497 88 S N 1.052 116.518 115.700 -0.390 0.000 2.460 88 S HA 0.280 4.753 4.470 0.005 0.000 0.226 88 S C 1.022 175.253 174.600 -0.616 0.000 1.057 88 S CA 0.647 58.451 58.200 -0.659 0.000 0.948 88 S CB 0.133 62.506 63.200 -1.379 0.000 0.822 88 S HN 1.180 nan 8.310 nan 0.000 0.512 89 G N 0.440 108.888 108.800 -0.587 0.000 2.495 89 G HA2 0.649 4.612 3.960 0.005 0.000 0.318 89 G HA3 0.649 4.612 3.960 0.005 0.000 0.318 89 G C -1.731 173.162 174.900 -0.012 0.000 1.257 89 G CA -0.582 44.390 45.100 -0.215 0.000 0.962 89 G HN 0.252 nan 8.290 nan 0.000 0.483 90 F N 1.915 121.833 119.950 -0.053 0.000 2.577 90 F HA 0.525 5.055 4.527 0.006 0.000 0.344 90 F C -0.282 175.556 175.800 0.063 0.000 1.145 90 F CA -0.521 57.489 58.000 0.017 0.000 0.996 90 F CB 2.031 41.060 39.000 0.050 0.000 1.248 90 F HN 0.360 nan 8.300 nan 0.000 0.447 91 T N 7.322 121.903 114.554 0.045 0.000 2.772 91 T HA 0.417 4.771 4.350 0.005 0.000 0.288 91 T C -0.620 174.081 174.700 0.003 0.000 0.994 91 T CA -0.303 61.791 62.100 -0.010 0.000 0.951 91 T CB 0.368 69.164 68.868 -0.120 0.000 0.933 91 T HN 0.418 nan 8.240 nan 0.000 0.447 92 F N 0.505 120.504 119.950 0.082 0.000 2.509 92 F HA 0.627 5.157 4.527 0.005 0.000 0.334 92 F C 0.261 176.028 175.800 -0.055 0.000 1.060 92 F CA -1.316 56.721 58.000 0.061 0.000 0.997 92 F CB 0.780 39.906 39.000 0.209 0.000 1.271 92 F HN 0.400 nan 8.300 nan 0.000 0.488 93 H N 1.959 121.104 119.070 0.125 0.000 2.502 93 H HA 0.279 4.838 4.556 0.005 0.000 0.327 93 H C 0.994 176.412 175.328 0.151 0.000 1.099 93 H CA 0.138 56.193 56.048 0.013 0.000 1.323 93 H CB 2.418 32.041 29.762 -0.232 0.000 1.450 93 H HN 0.913 nan 8.280 nan 0.000 0.502 94 I N 2.782 123.436 120.570 0.141 0.000 2.454 94 I HA -0.222 3.951 4.170 0.005 0.000 0.254 94 I C 1.225 177.461 176.117 0.200 0.000 1.156 94 I CA 1.244 62.640 61.300 0.161 0.000 1.433 94 I CB 0.230 38.240 38.000 0.017 0.000 1.082 94 I HN 0.571 nan 8.210 nan 0.000 0.432 95 E N -0.038 120.307 120.200 0.242 0.000 2.338 95 E HA -0.136 4.217 4.350 0.005 0.000 0.197 95 E C 1.523 178.247 176.600 0.207 0.000 1.007 95 E CA 1.276 57.822 56.400 0.244 0.000 0.849 95 E CB -0.027 29.892 29.700 0.365 0.000 0.774 95 E HN 0.576 nan 8.360 nan 0.000 0.506 96 V N -2.398 117.605 119.914 0.148 0.000 3.176 96 V HA 0.304 4.427 4.120 0.005 0.000 0.332 96 V C 0.676 176.837 176.094 0.111 0.000 1.414 96 V CA 0.274 62.633 62.300 0.098 0.000 1.133 96 V CB 0.219 32.024 31.823 -0.030 0.000 1.088 96 V HN 0.156 nan 8.190 nan 0.000 0.473 97 S N -1.133 114.673 115.700 0.177 0.000 2.941 97 S HA 0.373 4.847 4.470 0.005 0.000 0.251 97 S C 1.167 175.936 174.600 0.282 0.000 1.029 97 S CA -0.542 57.766 58.200 0.180 0.000 1.062 97 S CB 0.028 63.341 63.200 0.188 0.000 0.977 97 S HN 0.480 nan 8.310 nan 0.000 0.552 98 R N 1.493 122.134 120.500 0.234 0.000 2.152 98 R HA -0.005 4.338 4.340 0.005 0.000 0.232 98 R C 0.474 176.926 176.300 0.254 0.000 1.117 98 R CA 1.481 57.748 56.100 0.278 0.000 0.981 98 R CB -0.187 30.221 30.300 0.181 0.000 0.870 98 R HN 0.467 nan 8.270 nan 0.000 0.451 99 D N -0.196 120.284 120.400 0.134 0.000 2.360 99 D HA -0.029 4.614 4.640 0.005 0.000 0.210 99 D C 0.583 176.853 176.300 -0.049 0.000 1.047 99 D CA 0.507 54.532 54.000 0.041 0.000 0.854 99 D CB 0.248 41.062 40.800 0.023 0.000 0.936 99 D HN 0.319 nan 8.370 nan 0.000 0.514 100 N N -0.014 118.662 118.700 -0.040 0.000 2.301 100 N HA -0.059 4.684 4.740 0.005 0.000 0.247 100 N C 1.338 176.756 175.510 -0.154 0.000 1.347 100 N CA -0.475 52.492 53.050 -0.139 0.000 0.844 100 N CB -0.998 37.426 38.487 -0.104 0.000 1.332 100 N HN 0.228 nan 8.380 nan 0.000 0.494 101 W N 0.801 122.055 121.300 -0.078 0.000 2.350 101 W HA -0.067 4.596 4.660 0.005 0.000 0.289 101 W C 0.855 177.336 176.519 -0.064 0.000 1.215 101 W CA 0.515 57.801 57.345 -0.098 0.000 1.236 101 W CB -0.678 28.842 29.460 0.099 0.000 1.130 101 W HN 0.110 nan 8.180 nan 0.000 0.541 102 Q N 1.005 120.448 119.800 -0.594 0.000 2.046 102 Q HA -0.232 4.111 4.340 0.005 0.000 0.200 102 Q C 2.360 178.238 176.000 -0.202 0.000 0.975 102 Q CA 2.264 57.784 55.803 -0.472 0.000 0.836 102 Q CB -0.457 27.841 28.738 -0.733 0.000 0.896 102 Q HN 0.438 nan 8.270 nan 0.000 0.428 103 E N 0.414 120.477 120.200 -0.228 0.000 2.106 103 E HA -0.210 4.143 4.350 0.005 0.000 0.192 103 E C 1.947 178.454 176.600 -0.155 0.000 0.984 103 E CA 0.588 56.890 56.400 -0.164 0.000 0.806 103 E CB 0.026 29.631 29.700 -0.159 0.000 0.750 103 E HN 0.184 nan 8.360 nan 0.000 0.458 104 L N 1.266 122.372 121.223 -0.195 0.000 2.017 104 L HA -0.157 4.186 4.340 0.005 0.000 0.208 104 L C 2.130 178.876 176.870 -0.207 0.000 1.073 104 L CA 1.649 56.320 54.840 -0.283 0.000 0.745 104 L CB -0.519 41.228 42.059 -0.520 0.000 0.894 104 L HN 0.256 nan 8.230 nan 0.000 0.432 105 I N -0.828 119.712 120.570 -0.051 0.000 2.208 105 I HA -0.366 3.807 4.170 0.005 0.000 0.245 105 I C 2.535 178.663 176.117 0.017 0.000 1.097 105 I CA 1.510 62.875 61.300 0.108 0.000 1.363 105 I CB -0.365 37.789 38.000 0.256 0.000 1.051 105 I HN 0.412 nan 8.210 nan 0.000 0.413 106 Q N 0.230 120.019 119.800 -0.019 0.000 2.084 106 Q HA -0.163 4.180 4.340 0.005 0.000 0.202 106 Q C 2.405 178.362 176.000 -0.072 0.000 0.978 106 Q CA 1.953 57.733 55.803 -0.038 0.000 0.844 106 Q CB -0.138 28.569 28.738 -0.051 0.000 0.898 106 Q HN 0.415 nan 8.270 nan 0.000 0.426 107 S N 0.566 116.199 115.700 -0.112 0.000 2.399 107 S HA -0.111 4.363 4.470 0.005 0.000 0.231 107 S C 1.899 176.395 174.600 -0.172 0.000 1.022 107 S CA 0.915 59.031 58.200 -0.140 0.000 0.983 107 S CB -0.166 62.932 63.200 -0.170 0.000 0.803 107 S HN 0.277 nan 8.310 nan 0.000 0.480 108 I N 1.064 121.511 120.570 -0.205 0.000 2.202 108 I HA -0.147 4.026 4.170 0.005 0.000 0.242 108 I C 2.497 178.549 176.117 -0.108 0.000 1.091 108 I CA 1.090 62.249 61.300 -0.236 0.000 1.368 108 I CB -0.189 37.682 38.000 -0.215 0.000 1.058 108 I HN 0.139 nan 8.210 nan 0.000 0.410 109 K N 1.554 121.922 120.400 -0.054 0.000 2.097 109 K HA -0.093 4.230 4.320 0.005 0.000 0.206 109 K C 2.018 178.599 176.600 -0.033 0.000 1.049 109 K CA 1.530 57.804 56.287 -0.022 0.000 0.933 109 K CB -0.370 32.131 32.500 0.002 0.000 0.717 109 K HN 0.284 nan 8.250 nan 0.000 0.442 110 A N 0.689 123.479 122.820 -0.049 0.000 1.978 110 A HA -0.133 4.190 4.320 0.005 0.000 0.220 110 A C 1.538 179.095 177.584 -0.046 0.000 1.170 110 A CA 1.498 53.507 52.037 -0.046 0.000 0.636 110 A CB -0.327 18.639 19.000 -0.056 0.000 0.810 110 A HN 0.141 nan 8.150 nan 0.000 0.448 111 K N -1.168 119.196 120.400 -0.060 0.000 2.458 111 K HA 0.161 4.484 4.320 0.005 0.000 0.194 111 K C 1.098 177.675 176.600 -0.039 0.000 1.024 111 K CA 0.687 56.943 56.287 -0.053 0.000 1.108 111 K CB -0.235 32.221 32.500 -0.072 0.000 0.846 111 K HN 0.772 nan 8.250 nan 0.000 0.518 112 G N 1.526 110.307 108.800 -0.031 0.000 2.143 112 G HA2 -0.281 3.683 3.960 0.005 0.000 0.249 112 G HA3 -0.281 3.683 3.960 0.005 0.000 0.249 112 G C 0.161 175.047 174.900 -0.023 0.000 0.981 112 G CA 0.276 45.364 45.100 -0.020 0.000 0.665 112 G HN 0.247 nan 8.290 nan 0.000 0.528 113 M N -0.411 119.172 119.600 -0.028 0.000 2.409 113 M HA 0.427 4.910 4.480 0.005 0.000 0.329 113 M C 0.750 177.057 176.300 0.011 0.000 1.180 113 M CA -0.766 54.520 55.300 -0.023 0.000 1.053 113 M CB 1.445 34.046 32.600 0.001 0.000 1.586 113 M HN 0.148 nan 8.290 nan 0.000 0.461 114 R N 3.594 124.108 120.500 0.022 0.000 2.248 114 R HA 0.304 4.648 4.340 0.005 0.000 0.328 114 R C -2.401 173.960 176.300 0.101 0.000 1.067 114 R CA -1.389 54.751 56.100 0.066 0.000 0.924 114 R CB 0.492 30.852 30.300 0.099 0.000 1.013 114 R HN 0.281 nan 8.270 nan 0.000 0.454 115 P HA 0.195 nan 4.420 nan 0.000 0.276 115 P C -0.778 176.586 177.300 0.108 0.000 1.230 115 P CA -0.141 63.064 63.100 0.175 0.000 0.776 115 P CB 1.722 33.535 31.700 0.189 0.000 0.888 116 G N 1.083 109.921 108.800 0.062 0.000 2.642 116 G HA2 0.552 4.515 3.960 0.005 0.000 0.293 116 G HA3 0.552 4.515 3.960 0.005 0.000 0.293 116 G C -1.726 172.901 174.900 -0.455 0.000 1.341 116 G CA -0.674 44.357 45.100 -0.115 0.000 0.916 116 G HN 0.497 nan 8.290 nan 0.000 0.474 117 V N -0.109 119.494 119.914 -0.519 0.000 2.789 117 V HA 0.835 4.958 4.120 0.005 0.000 0.311 117 V C -0.442 175.346 176.094 -0.509 0.000 1.073 117 V CA -0.505 61.315 62.300 -0.799 0.000 0.921 117 V CB 2.030 33.425 31.823 -0.715 0.000 1.009 117 V HN 0.989 nan 8.190 nan 0.000 0.426 118 S N 5.726 121.080 115.700 -0.577 0.000 2.607 118 S HA 0.865 5.338 4.470 0.005 0.000 0.303 118 S C -1.041 173.349 174.600 -0.349 0.000 1.086 118 S CA -0.730 57.155 58.200 -0.526 0.000 0.995 118 S CB 1.472 64.173 63.200 -0.832 0.000 1.084 118 S HN 1.004 nan 8.310 nan 0.000 0.507 119 L N 1.347 122.501 121.223 -0.115 0.000 2.431 119 L HA 0.719 5.062 4.340 0.005 0.000 0.266 119 L C -0.309 176.672 176.870 0.185 0.000 0.978 119 L CA -1.206 53.680 54.840 0.076 0.000 0.822 119 L CB 1.631 43.692 42.059 0.003 0.000 1.310 119 L HN 0.528 nan 8.230 nan 0.000 0.409 120 R N 1.911 122.575 120.500 0.272 0.000 2.707 120 R HA 0.240 4.583 4.340 0.005 0.000 0.270 120 R C -1.673 174.679 176.300 0.086 0.000 1.083 120 R CA -1.343 54.872 56.100 0.192 0.000 1.182 120 R CB 0.333 30.714 30.300 0.135 0.000 1.084 120 R HN 0.462 nan 8.270 nan 0.000 0.528 121 P HA -0.180 nan 4.420 nan 0.000 0.216 121 P C 1.038 178.338 177.300 0.001 0.000 1.154 121 P CA 1.576 64.680 63.100 0.007 0.000 0.865 121 P CB 0.031 31.725 31.700 -0.009 0.000 0.789 122 G N -1.993 106.812 108.800 0.007 0.000 2.776 122 G HA2 -0.068 3.896 3.960 0.005 0.000 0.209 122 G HA3 -0.068 3.896 3.960 0.005 0.000 0.209 122 G C 0.261 175.165 174.900 0.006 0.000 1.145 122 G CA 0.368 45.469 45.100 0.002 0.000 0.791 122 G HN 0.232 nan 8.290 nan 0.000 0.530 123 T N 2.616 117.179 114.554 0.017 0.000 2.744 123 T HA 0.415 4.769 4.350 0.005 0.000 0.291 123 T C -2.512 172.171 174.700 -0.029 0.000 0.957 123 T CA -1.049 61.056 62.100 0.008 0.000 1.002 123 T CB 2.003 70.895 68.868 0.040 0.000 0.919 123 T HN -0.107 nan 8.240 nan 0.000 0.468 124 P HA 0.041 nan 4.420 nan 0.000 0.265 124 P C 1.095 178.303 177.300 -0.153 0.000 1.193 124 P CA -0.180 62.867 63.100 -0.088 0.000 0.765 124 P CB 0.612 32.260 31.700 -0.088 0.000 0.823 125 V N 3.482 123.291 119.914 -0.174 0.000 2.594 125 V HA -0.263 3.860 4.120 0.005 0.000 0.253 125 V C 1.523 177.227 176.094 -0.650 0.000 1.069 125 V CA 2.065 64.213 62.300 -0.254 0.000 1.082 125 V CB -0.918 30.837 31.823 -0.114 0.000 0.680 125 V HN 0.517 nan 8.190 nan 0.000 0.469 126 E N 0.098 119.836 120.200 -0.771 0.000 2.267 126 E HA -0.225 4.129 4.350 0.005 0.000 0.197 126 E C 2.054 178.198 176.600 -0.760 0.000 0.998 126 E CA 1.451 57.103 56.400 -1.248 0.000 0.830 126 E CB -0.239 29.150 29.700 -0.518 0.000 0.751 126 E HN 0.716 nan 8.360 nan 0.000 0.491 127 E N 0.101 120.050 120.200 -0.418 0.000 2.204 127 E HA -0.145 4.208 4.350 0.005 0.000 0.195 127 E C 1.897 178.344 176.600 -0.254 0.000 0.990 127 E CA 1.469 57.722 56.400 -0.244 0.000 0.821 127 E CB -0.008 29.602 29.700 -0.150 0.000 0.750 127 E HN 0.372 nan 8.360 nan 0.000 0.477 128 V N -2.548 117.200 119.914 -0.277 0.000 3.608 128 V HA 0.030 4.153 4.120 0.005 0.000 0.269 128 V C 1.765 177.852 176.094 -0.013 0.000 1.245 128 V CA 0.390 62.577 62.300 -0.188 0.000 1.138 128 V CB -0.936 30.807 31.823 -0.133 0.000 0.841 128 V HN 0.156 nan 8.190 nan 0.000 0.451 129 F N 1.378 121.295 119.950 -0.055 0.000 2.091 129 F HA -0.065 4.465 4.527 0.005 0.000 0.299 129 F C 0.313 176.081 175.800 -0.053 0.000 1.103 129 F CA 1.472 59.492 58.000 0.033 0.000 1.228 129 F CB -1.602 37.459 39.000 0.102 0.000 0.984 129 F HN 0.344 nan 8.300 nan 0.000 0.477 130 P HA -0.162 nan 4.420 nan 0.000 0.218 130 P C 1.462 178.648 177.300 -0.189 0.000 1.148 130 P CA 1.200 64.295 63.100 -0.009 0.000 0.822 130 P CB -0.012 31.674 31.700 -0.023 0.000 0.784 131 L N -1.632 119.316 121.223 -0.459 0.000 2.156 131 L HA -0.097 4.246 4.340 0.005 0.000 0.208 131 L C 2.302 179.082 176.870 -0.149 0.000 1.095 131 L CA 1.467 56.039 54.840 -0.446 0.000 0.770 131 L CB -1.217 40.549 42.059 -0.489 0.000 0.914 131 L HN -0.143 nan 8.230 nan 0.000 0.439 132 V N -1.054 118.752 119.914 -0.180 0.000 2.591 132 V HA -0.149 3.974 4.120 0.005 0.000 0.249 132 V C 1.935 177.904 176.094 -0.209 0.000 1.053 132 V CA 1.220 63.347 62.300 -0.289 0.000 1.068 132 V CB -0.358 31.056 31.823 -0.683 0.000 0.689 132 V HN 0.453 nan 8.190 nan 0.000 0.462 133 E N 0.277 120.427 120.200 -0.083 0.000 2.479 133 E HA 0.293 4.646 4.350 0.005 0.000 0.193 133 E C 0.941 177.588 176.600 0.077 0.000 1.049 133 E CA 0.208 56.618 56.400 0.016 0.000 0.870 133 E CB 0.231 29.982 29.700 0.085 0.000 0.944 133 E HN 0.598 nan 8.360 nan 0.000 0.492 134 A N 1.401 124.293 122.820 0.121 0.000 2.406 134 A HA -0.019 4.304 4.320 0.005 0.000 0.243 134 A C 1.198 178.855 177.584 0.123 0.000 1.082 134 A CA -0.258 51.896 52.037 0.195 0.000 0.786 134 A CB 0.416 19.640 19.000 0.375 0.000 1.029 134 A HN 0.003 nan 8.150 nan 0.000 0.495 135 E N 0.518 120.781 120.200 0.106 0.000 2.118 135 E HA -0.161 4.192 4.350 0.005 0.000 0.195 135 E C -0.066 176.572 176.600 0.063 0.000 0.992 135 E CA 1.555 57.995 56.400 0.066 0.000 0.804 135 E CB -0.221 29.507 29.700 0.046 0.000 0.741 135 E HN 0.700 nan 8.360 nan 0.000 0.458 136 N N 1.298 120.047 118.700 0.083 0.000 2.696 136 N HA 0.176 4.920 4.740 0.005 0.000 0.246 136 N C -2.610 172.977 175.510 0.128 0.000 1.057 136 N CA -1.007 52.090 53.050 0.079 0.000 0.867 136 N CB 2.087 40.608 38.487 0.057 0.000 1.141 136 N HN 0.013 nan 8.380 nan 0.000 0.517 137 P HA 0.240 nan 4.420 nan 0.000 0.284 137 P C -0.237 177.113 177.300 0.083 0.000 1.287 137 P CA -0.563 62.596 63.100 0.098 0.000 0.824 137 P CB 1.155 32.871 31.700 0.026 0.000 1.180 138 V N -1.776 118.170 119.914 0.054 0.000 3.051 138 V HA 0.236 4.359 4.120 0.005 0.000 0.306 138 V C 0.851 176.942 176.094 -0.005 0.000 1.083 138 V CA 0.100 62.420 62.300 0.033 0.000 1.104 138 V CB -0.198 31.597 31.823 -0.047 0.000 1.027 138 V HN 0.547 nan 8.190 nan 0.000 0.483 139 E N 1.927 122.136 120.200 0.015 0.000 2.538 139 E HA 0.485 4.838 4.350 0.005 0.000 0.207 139 E C -0.303 176.314 176.600 0.028 0.000 1.002 139 E CA -0.006 56.406 56.400 0.021 0.000 0.952 139 E CB 1.118 30.849 29.700 0.051 0.000 1.031 139 E HN 0.694 nan 8.360 nan 0.000 0.476 140 L N 0.016 121.240 121.223 0.002 0.000 2.545 140 L HA 0.414 4.758 4.340 0.005 0.000 0.258 140 L C -1.886 174.952 176.870 -0.053 0.000 0.942 140 L CA -0.856 53.993 54.840 0.014 0.000 0.855 140 L CB 1.938 44.042 42.059 0.076 0.000 1.374 140 L HN -0.276 nan 8.230 nan 0.000 0.411 141 V N 4.598 124.486 119.914 -0.044 0.000 2.487 141 V HA 0.459 4.582 4.120 0.005 0.000 0.298 141 V C -0.756 175.294 176.094 -0.074 0.000 1.028 141 V CA -0.523 61.725 62.300 -0.086 0.000 0.860 141 V CB 1.805 33.599 31.823 -0.048 0.000 0.991 141 V HN 0.570 nan 8.190 nan 0.000 0.427 142 L N 7.208 128.347 121.223 -0.140 0.000 2.264 142 L HA 0.582 4.925 4.340 0.005 0.000 0.287 142 L C -0.361 176.440 176.870 -0.115 0.000 1.039 142 L CA 0.068 54.823 54.840 -0.142 0.000 0.829 142 L CB 1.393 43.294 42.059 -0.265 0.000 1.211 142 L HN 0.425 nan 8.230 nan 0.000 0.427 143 V N 6.642 126.526 119.914 -0.051 0.000 2.389 143 V HA 0.277 4.400 4.120 0.005 0.000 0.264 143 V C 0.644 176.739 176.094 0.000 0.000 1.049 143 V CA -0.486 61.802 62.300 -0.020 0.000 0.932 143 V CB 0.860 32.683 31.823 0.000 0.000 1.011 143 V HN 0.692 nan 8.190 nan 0.000 0.475 144 M N 4.524 124.142 119.600 0.030 0.000 2.219 144 M HA 0.148 4.632 4.480 0.005 0.000 0.353 144 M C 1.113 177.428 176.300 0.026 0.000 1.304 144 M CA 0.322 55.665 55.300 0.071 0.000 1.115 144 M CB 0.775 33.464 32.600 0.150 0.000 1.664 144 M HN 0.785 nan 8.290 nan 0.000 0.459 145 T N -0.359 114.209 114.554 0.023 0.000 3.134 145 T HA 0.466 4.819 4.350 0.005 0.000 0.260 145 T C 0.260 174.923 174.700 -0.063 0.000 1.027 145 T CA -0.343 61.715 62.100 -0.071 0.000 0.913 145 T CB -0.607 68.234 68.868 -0.046 0.000 1.046 145 T HN 0.568 nan 8.240 nan 0.000 0.553 146 V N -3.351 116.574 119.914 0.018 0.000 3.216 146 V HA 0.625 4.748 4.120 0.005 0.000 0.302 146 V C -1.403 174.724 176.094 0.055 0.000 1.286 146 V CA -1.437 60.886 62.300 0.038 0.000 1.048 146 V CB 2.054 33.929 31.823 0.087 0.000 1.081 146 V HN 0.001 nan 8.190 nan 0.000 0.442 147 E N 3.541 123.772 120.200 0.050 0.000 2.299 147 E HA 0.288 4.641 4.350 0.005 0.000 0.272 147 E C -2.431 174.209 176.600 0.066 0.000 1.043 147 E CA -1.546 54.880 56.400 0.043 0.000 0.895 147 E CB 0.726 30.444 29.700 0.030 0.000 1.011 147 E HN 0.668 nan 8.360 nan 0.000 0.432 148 P HA 0.015 nan 4.420 nan 0.000 0.266 148 P C 0.616 177.879 177.300 -0.061 0.000 1.195 148 P CA 0.402 63.527 63.100 0.041 0.000 0.768 148 P CB 1.007 32.760 31.700 0.087 0.000 0.838 149 G N 1.284 110.004 108.800 -0.133 0.000 3.345 149 G HA2 -0.057 3.907 3.960 0.005 0.000 0.199 149 G HA3 -0.057 3.907 3.960 0.005 0.000 0.199 149 G C -0.579 173.813 174.900 -0.847 0.000 1.057 149 G CA -0.437 44.364 45.100 -0.498 0.000 0.865 149 G HN 0.444 nan 8.290 nan 0.000 0.449 150 F N 0.839 120.808 119.950 0.031 0.000 2.613 150 F HA 0.721 5.251 4.527 0.004 0.000 0.310 150 F C 0.738 176.574 175.800 0.060 0.000 1.085 150 F CA -0.444 57.582 58.000 0.043 0.000 0.945 150 F CB 1.564 40.580 39.000 0.026 0.000 1.298 150 F HN 0.320 nan 8.300 nan 0.000 0.455 151 G N -0.435 108.518 108.800 0.255 0.000 2.547 151 G HA2 0.450 4.413 3.960 0.005 0.000 0.291 151 G HA3 0.450 4.413 3.960 0.005 0.000 0.291 151 G C 0.772 175.768 174.900 0.160 0.000 1.211 151 G CA -0.256 44.950 45.100 0.178 0.000 0.950 151 G HN 1.545 nan 8.290 nan 0.000 0.504 152 G N -1.626 107.247 108.800 0.123 0.000 2.168 152 G HA2 -0.254 3.709 3.960 0.005 0.000 0.263 152 G HA3 -0.254 3.709 3.960 0.005 0.000 0.263 152 G C 0.475 175.427 174.900 0.086 0.000 0.977 152 G CA 0.874 46.030 45.100 0.094 0.000 0.659 152 G HN 0.790 nan 8.290 nan 0.000 0.533 153 Q N -0.196 119.667 119.800 0.105 0.000 2.318 153 Q HA 0.474 4.817 4.340 0.005 0.000 0.222 153 Q C 0.295 176.353 176.000 0.096 0.000 1.003 153 Q CA -0.339 55.517 55.803 0.089 0.000 0.936 153 Q CB 0.830 29.630 28.738 0.103 0.000 1.204 153 Q HN 0.310 nan 8.270 nan 0.000 0.524 154 K N 1.253 121.702 120.400 0.081 0.000 2.339 154 K HA 0.108 4.431 4.320 0.005 0.000 0.286 154 K C -0.423 176.257 176.600 0.133 0.000 1.050 154 K CA -0.250 56.099 56.287 0.103 0.000 0.956 154 K CB 0.329 32.870 32.500 0.069 0.000 0.990 154 K HN 0.377 nan 8.250 nan 0.000 0.475 155 F N 3.679 123.641 119.950 0.020 0.000 2.607 155 F HA -0.044 4.486 4.527 0.005 0.000 0.374 155 F C 0.064 175.873 175.800 0.015 0.000 1.104 155 F CA 0.429 58.440 58.000 0.018 0.000 1.296 155 F CB 0.292 39.299 39.000 0.012 0.000 1.085 155 F HN 0.406 nan 8.300 nan 0.000 0.584 156 M N 9.345 128.541 119.600 -0.674 0.000 2.103 156 M HA 0.211 4.694 4.480 0.005 0.000 0.350 156 M C -1.802 174.048 176.300 -0.751 0.000 1.100 156 M CA -1.543 53.453 55.300 -0.506 0.000 1.042 156 M CB 1.169 33.597 32.600 -0.287 0.000 1.368 156 M HN 0.405 nan 8.290 nan 0.000 0.404 157 P HA -0.238 nan 4.420 nan 0.000 0.217 157 P C 1.123 178.324 177.300 -0.164 0.000 1.148 157 P CA 1.254 64.205 63.100 -0.249 0.000 0.828 157 P CB -0.043 31.670 31.700 0.022 0.000 0.783 158 E N -0.586 119.528 120.200 -0.143 0.000 2.209 158 E HA -0.186 4.167 4.350 0.005 0.000 0.196 158 E C 1.480 178.025 176.600 -0.091 0.000 0.993 158 E CA 1.246 57.593 56.400 -0.088 0.000 0.819 158 E CB -1.065 28.592 29.700 -0.072 0.000 0.745 158 E HN 0.248 nan 8.360 nan 0.000 0.477 159 M N 0.092 119.602 119.600 -0.150 0.000 2.557 159 M HA 0.052 4.536 4.480 0.005 0.000 0.259 159 M C 1.869 178.134 176.300 -0.059 0.000 1.086 159 M CA 0.699 55.934 55.300 -0.110 0.000 1.096 159 M CB -0.642 31.868 32.600 -0.150 0.000 1.424 159 M HN 0.102 nan 8.290 nan 0.000 0.488 160 M N -0.020 119.552 119.600 -0.046 0.000 2.358 160 M HA -0.119 4.364 4.480 0.005 0.000 0.264 160 M C 1.648 177.960 176.300 0.021 0.000 1.064 160 M CA 1.118 56.431 55.300 0.022 0.000 1.093 160 M CB -1.065 31.574 32.600 0.065 0.000 1.401 160 M HN 0.197 nan 8.290 nan 0.000 0.440 161 E N 0.689 120.893 120.200 0.006 0.000 2.153 161 E HA -0.132 4.221 4.350 0.005 0.000 0.194 161 E C 1.937 178.553 176.600 0.027 0.000 0.988 161 E CA 0.946 57.354 56.400 0.014 0.000 0.811 161 E CB -0.177 29.526 29.700 0.005 0.000 0.746 161 E HN 0.555 nan 8.360 nan 0.000 0.466 162 K N 0.298 120.710 120.400 0.020 0.000 2.062 162 K HA -0.032 4.291 4.320 0.005 0.000 0.205 162 K C 2.264 178.902 176.600 0.063 0.000 1.051 162 K CA 0.868 57.178 56.287 0.037 0.000 0.941 162 K CB -0.065 32.442 32.500 0.012 0.000 0.719 162 K HN -0.067 nan 8.250 nan 0.000 0.440 163 V N 1.701 121.643 119.914 0.047 0.000 2.295 163 V HA -0.257 3.866 4.120 0.005 0.000 0.246 163 V C 2.313 178.439 176.094 0.053 0.000 1.049 163 V CA 1.684 64.017 62.300 0.054 0.000 1.024 163 V CB -0.493 31.360 31.823 0.049 0.000 0.648 163 V HN 0.284 nan 8.190 nan 0.000 0.447 164 R N -0.144 120.382 120.500 0.042 0.000 2.073 164 R HA -0.145 4.199 4.340 0.005 0.000 0.234 164 R C 2.469 178.784 176.300 0.025 0.000 1.134 164 R CA 1.532 57.649 56.100 0.028 0.000 0.952 164 R CB -0.645 29.668 30.300 0.022 0.000 0.850 164 R HN 0.544 nan 8.270 nan 0.000 0.433 165 A N 1.217 124.067 122.820 0.051 0.000 1.908 165 A HA -0.159 4.164 4.320 0.005 0.000 0.218 165 A C 2.201 179.805 177.584 0.034 0.000 1.181 165 A CA 1.269 53.345 52.037 0.066 0.000 0.627 165 A CB -0.565 18.533 19.000 0.163 0.000 0.818 165 A HN 0.185 nan 8.150 nan 0.000 0.445 166 L N -1.386 119.907 121.223 0.116 0.000 2.027 166 L HA -0.166 4.177 4.340 0.005 0.000 0.206 166 L C 2.763 179.668 176.870 0.057 0.000 1.074 166 L CA 1.662 56.599 54.840 0.162 0.000 0.745 166 L CB -0.428 41.778 42.059 0.245 0.000 0.898 166 L HN 0.354 nan 8.230 nan 0.000 0.433 167 R N 0.935 121.460 120.500 0.041 0.000 2.081 167 R HA -0.197 4.146 4.340 0.005 0.000 0.235 167 R C 2.188 178.459 176.300 -0.048 0.000 1.131 167 R CA 1.703 57.813 56.100 0.017 0.000 0.960 167 R CB -0.391 29.918 30.300 0.015 0.000 0.856 167 R HN 0.217 nan 8.270 nan 0.000 0.436 168 K N 0.303 120.653 120.400 -0.084 0.000 2.026 168 K HA -0.167 4.156 4.320 0.005 0.000 0.208 168 K C 1.667 178.132 176.600 -0.224 0.000 1.048 168 K CA 1.895 58.109 56.287 -0.122 0.000 0.929 168 K CB -0.019 32.416 32.500 -0.108 0.000 0.713 168 K HN 0.159 nan 8.250 nan 0.000 0.439 169 K N -0.786 119.364 120.400 -0.416 0.000 2.116 169 K HA -0.082 4.241 4.320 0.005 0.000 0.203 169 K C 0.041 176.198 176.600 -0.739 0.000 1.052 169 K CA 0.971 56.807 56.287 -0.752 0.000 0.952 169 K CB 0.161 31.832 32.500 -1.381 0.000 0.729 169 K HN 0.190 nan 8.250 nan 0.000 0.446 170 Y N 0.782 121.030 120.300 -0.087 0.000 2.787 170 Y HA 0.201 4.754 4.550 0.005 0.000 0.352 170 Y C -1.906 173.974 175.900 -0.033 0.000 1.027 170 Y CA -2.279 55.787 58.100 -0.057 0.000 1.219 170 Y CB 1.039 39.470 38.460 -0.049 0.000 1.110 170 Y HN -0.024 nan 8.280 nan 0.000 0.614 171 P HA -0.177 nan 4.420 nan 0.000 0.221 171 P C 1.092 178.420 177.300 0.047 0.000 1.145 171 P CA 1.568 64.690 63.100 0.037 0.000 0.795 171 P CB 0.395 32.101 31.700 0.010 0.000 0.775 172 S N -2.101 113.638 115.700 0.064 0.000 2.539 172 S HA 0.149 4.622 4.470 0.005 0.000 0.221 172 S C 0.615 175.245 174.600 0.050 0.000 0.987 172 S CA -0.567 57.661 58.200 0.046 0.000 0.929 172 S CB -0.877 62.346 63.200 0.039 0.000 0.832 172 S HN -0.018 nan 8.310 nan 0.000 0.492 173 L N 3.221 124.488 121.223 0.072 0.000 2.453 173 L HA 0.385 4.728 4.340 0.005 0.000 0.272 173 L C -0.692 176.207 176.870 0.048 0.000 1.182 173 L CA 0.289 55.159 54.840 0.051 0.000 0.858 173 L CB 0.224 42.317 42.059 0.057 0.000 1.120 173 L HN 0.030 nan 8.230 nan 0.000 0.474 174 D N 5.609 126.037 120.400 0.047 0.000 2.343 174 D HA 0.269 4.913 4.640 0.005 0.000 0.255 174 D C -0.315 176.013 176.300 0.048 0.000 1.187 174 D CA 0.635 54.669 54.000 0.056 0.000 0.875 174 D CB 0.474 41.346 40.800 0.119 0.000 1.136 174 D HN 0.400 nan 8.370 nan 0.000 0.469 175 I N 2.384 122.973 120.570 0.032 0.000 2.382 175 I HA 0.196 4.369 4.170 0.005 0.000 0.286 175 I C 0.445 176.569 176.117 0.011 0.000 1.002 175 I CA -0.611 60.706 61.300 0.028 0.000 1.135 175 I CB 1.664 39.687 38.000 0.038 0.000 1.288 175 I HN 0.156 nan 8.210 nan 0.000 0.448 176 E N 6.069 126.276 120.200 0.011 0.000 2.202 176 E HA 0.678 5.032 4.350 0.005 0.000 0.272 176 E C -1.303 175.288 176.600 -0.014 0.000 0.951 176 E CA -0.780 55.619 56.400 -0.001 0.000 0.813 176 E CB 2.213 31.933 29.700 0.034 0.000 1.151 176 E HN 0.431 nan 8.360 nan 0.000 0.398 177 V N 0.418 120.322 119.914 -0.016 0.000 2.735 177 V HA 0.665 4.788 4.120 0.005 0.000 0.310 177 V C -0.996 175.094 176.094 -0.006 0.000 1.061 177 V CA -0.878 61.430 62.300 0.013 0.000 0.913 177 V CB 1.875 33.742 31.823 0.074 0.000 1.005 177 V HN 0.694 nan 8.190 nan 0.000 0.428 178 D N 1.879 122.290 120.400 0.019 0.000 2.970 178 D HA 0.698 5.341 4.640 0.005 0.000 0.230 178 D C -0.277 176.079 176.300 0.094 0.000 1.276 178 D CA 0.844 54.854 54.000 0.018 0.000 0.910 178 D CB 1.618 42.396 40.800 -0.037 0.000 1.590 178 D HN 1.602 nan 8.370 nan 0.000 0.551 179 G N 1.793 110.666 108.800 0.122 0.000 2.781 179 G HA2 0.503 4.466 3.960 0.005 0.000 0.468 179 G HA3 0.503 4.466 3.960 0.005 0.000 0.468 179 G C 0.658 175.699 174.900 0.235 0.000 1.186 179 G CA 0.107 45.301 45.100 0.156 0.000 1.220 179 G HN 1.396 nan 8.290 nan 0.000 0.564 180 G N -0.029 108.881 108.800 0.182 0.000 2.160 180 G HA2 -0.111 3.853 3.960 0.005 0.000 0.251 180 G HA3 -0.111 3.853 3.960 0.005 0.000 0.251 180 G C 0.514 175.463 174.900 0.082 0.000 1.008 180 G CA 0.465 45.673 45.100 0.180 0.000 0.724 180 G HN 1.381 nan 8.290 nan 0.000 0.514 181 L N 0.336 121.588 121.223 0.048 0.000 2.349 181 L HA 0.685 5.028 4.340 0.005 0.000 0.275 181 L C 1.032 177.853 176.870 -0.081 0.000 1.115 181 L CA 1.514 56.311 54.840 -0.072 0.000 0.820 181 L CB 0.571 42.610 42.059 -0.033 0.000 1.135 181 L HN 0.620 nan 8.230 nan 0.000 0.445 182 G N 3.600 112.318 108.800 -0.137 0.000 2.428 182 G HA2 0.342 4.305 3.960 0.005 0.000 0.304 182 G HA3 0.342 4.305 3.960 0.005 0.000 0.304 182 G C -2.621 172.206 174.900 -0.123 0.000 1.303 182 G CA -0.387 44.652 45.100 -0.102 0.000 0.825 182 G HN 0.300 nan 8.290 nan 0.000 0.484 183 P HA -0.120 nan 4.420 nan 0.000 0.217 183 P C 2.095 179.332 177.300 -0.104 0.000 1.151 183 P CA 2.591 65.637 63.100 -0.090 0.000 0.849 183 P CB 0.164 31.824 31.700 -0.067 0.000 0.787 184 S N -2.444 113.189 115.700 -0.111 0.000 2.527 184 S HA -0.024 4.449 4.470 0.005 0.000 0.222 184 S C 1.497 175.986 174.600 -0.185 0.000 0.985 184 S CA 1.307 59.438 58.200 -0.115 0.000 0.921 184 S CB -1.307 61.844 63.200 -0.082 0.000 0.772 184 S HN 0.268 nan 8.310 nan 0.000 0.529 185 T N -2.072 112.309 114.554 -0.289 0.000 3.004 185 T HA 0.354 4.707 4.350 0.005 0.000 0.266 185 T C 1.236 175.670 174.700 -0.442 0.000 0.986 185 T CA -0.074 61.705 62.100 -0.535 0.000 0.902 185 T CB -0.291 67.938 68.868 -1.066 0.000 1.118 185 T HN 0.204 nan 8.240 nan 0.000 0.522 186 I N 2.932 123.346 120.570 -0.260 0.000 2.315 186 I HA -0.042 4.131 4.170 0.005 0.000 0.248 186 I C 1.500 177.544 176.117 -0.123 0.000 1.117 186 I CA 1.300 62.495 61.300 -0.176 0.000 1.404 186 I CB -0.315 37.608 38.000 -0.128 0.000 1.071 186 I HN 0.055 nan 8.210 nan 0.000 0.419 187 D N -0.125 120.210 120.400 -0.108 0.000 2.104 187 D HA -0.187 4.456 4.640 0.005 0.000 0.194 187 D C 2.373 178.646 176.300 -0.045 0.000 0.994 187 D CA 1.623 55.583 54.000 -0.067 0.000 0.830 187 D CB -0.628 40.138 40.800 -0.056 0.000 0.959 187 D HN 0.317 nan 8.370 nan 0.000 0.452 188 V N 0.740 120.627 119.914 -0.046 0.000 2.490 188 V HA -0.191 3.933 4.120 0.005 0.000 0.250 188 V C 2.142 178.265 176.094 0.047 0.000 1.061 188 V CA 2.055 64.365 62.300 0.016 0.000 1.064 188 V CB -0.364 31.500 31.823 0.067 0.000 0.670 188 V HN 0.192 nan 8.190 nan 0.000 0.461 189 A N -0.385 122.451 122.820 0.026 0.000 1.897 189 A HA 0.064 4.387 4.320 0.005 0.000 0.215 189 A C 2.400 179.996 177.584 0.020 0.000 1.181 189 A CA 1.756 53.831 52.037 0.064 0.000 0.620 189 A CB -0.865 18.164 19.000 0.047 0.000 0.821 189 A HN 0.732 nan 8.150 nan 0.000 0.443 190 A N -0.414 122.397 122.820 -0.015 0.000 1.902 190 A HA -0.058 4.265 4.320 0.005 0.000 0.217 190 A C 2.417 179.995 177.584 -0.011 0.000 1.181 190 A CA 2.028 54.051 52.037 -0.023 0.000 0.623 190 A CB -0.827 18.149 19.000 -0.040 0.000 0.818 190 A HN 0.437 nan 8.150 nan 0.000 0.443 191 S N -0.068 115.629 115.700 -0.005 0.000 2.382 191 S HA -0.023 4.450 4.470 0.005 0.000 0.228 191 S C 2.219 176.825 174.600 0.009 0.000 1.027 191 S CA 1.081 59.280 58.200 -0.000 0.000 0.991 191 S CB -0.394 62.807 63.200 0.002 0.000 0.823 191 S HN 0.789 nan 8.310 nan 0.000 0.469 192 A N 0.401 123.234 122.820 0.022 0.000 2.015 192 A HA 0.355 4.678 4.320 0.005 0.000 0.219 192 A C 1.804 179.401 177.584 0.021 0.000 1.163 192 A CA 1.502 53.556 52.037 0.028 0.000 0.646 192 A CB -0.609 18.421 19.000 0.050 0.000 0.806 192 A HN 0.898 nan 8.150 nan 0.000 0.448 193 G N -3.102 105.707 108.800 0.015 0.000 2.273 193 G HA2 0.263 4.226 3.960 0.005 0.000 0.162 193 G HA3 0.263 4.226 3.960 0.005 0.000 0.162 193 G C 0.280 175.186 174.900 0.009 0.000 1.006 193 G CA 0.035 45.141 45.100 0.010 0.000 0.704 193 G HN 1.383 nan 8.290 nan 0.000 0.487 194 A N 1.008 123.834 122.820 0.010 0.000 2.450 194 A HA 0.576 4.899 4.320 0.005 0.000 0.255 194 A C 1.244 178.811 177.584 -0.029 0.000 1.096 194 A CA 0.759 52.796 52.037 0.000 0.000 0.778 194 A CB 0.202 19.209 19.000 0.012 0.000 1.031 194 A HN 0.844 nan 8.150 nan 0.000 0.494 195 N N 0.556 119.229 118.700 -0.045 0.000 2.257 195 N HA 0.025 4.768 4.740 0.005 0.000 0.200 195 N C -0.459 174.964 175.510 -0.146 0.000 1.163 195 N CA 0.187 53.187 53.050 -0.083 0.000 0.891 195 N CB 0.146 38.590 38.487 -0.072 0.000 1.067 195 N HN 0.396 nan 8.380 nan 0.000 0.497 196 C N 2.946 122.163 119.300 -0.138 0.000 2.264 196 C HA 0.584 5.047 4.460 0.005 0.000 0.324 196 C C -0.249 174.656 174.990 -0.141 0.000 1.267 196 C CA -0.902 57.986 59.018 -0.218 0.000 1.618 196 C CB -0.182 27.458 27.740 -0.166 0.000 2.278 196 C HN 0.237 nan 8.230 nan 0.000 0.499 197 I N 4.621 125.092 120.570 -0.164 0.000 2.355 197 I HA 0.315 4.488 4.170 0.005 0.000 0.288 197 I C -0.040 176.020 176.117 -0.094 0.000 0.999 197 I CA -0.373 60.862 61.300 -0.109 0.000 1.163 197 I CB 1.077 39.013 38.000 -0.107 0.000 1.316 197 I HN 0.272 nan 8.210 nan 0.000 0.454 198 V N 5.854 125.714 119.914 -0.091 0.000 2.383 198 V HA 0.768 4.891 4.120 0.005 0.000 0.275 198 V C 0.416 176.487 176.094 -0.040 0.000 1.036 198 V CA -0.410 61.826 62.300 -0.106 0.000 0.889 198 V CB 1.356 32.985 31.823 -0.323 0.000 0.985 198 V HN 0.889 nan 8.190 nan 0.000 0.459 199 A N 3.535 126.359 122.820 0.007 0.000 2.422 199 A HA 0.867 5.191 4.320 0.005 0.000 0.302 199 A C 0.426 178.073 177.584 0.105 0.000 1.041 199 A CA 0.143 52.199 52.037 0.031 0.000 0.708 199 A CB 1.942 20.934 19.000 -0.014 0.000 1.257 199 A HN 0.849 nan 8.150 nan 0.000 0.414 200 G N 0.302 109.185 108.800 0.139 0.000 2.495 200 G HA2 0.273 4.236 3.960 0.005 0.000 0.219 200 G HA3 0.273 4.236 3.960 0.005 0.000 0.219 200 G C 1.661 176.718 174.900 0.260 0.000 1.875 200 G CA 1.136 46.384 45.100 0.247 0.000 0.757 200 G HN 1.399 nan 8.290 nan 0.000 0.682 201 S N 1.346 117.147 115.700 0.168 0.000 2.383 201 S HA -0.202 4.272 4.470 0.005 0.000 0.229 201 S C 2.436 177.091 174.600 0.092 0.000 1.030 201 S CA 2.303 60.586 58.200 0.137 0.000 1.002 201 S CB -0.763 62.493 63.200 0.095 0.000 0.829 201 S HN 0.758 nan 8.310 nan 0.000 0.467 202 S N 1.352 117.085 115.700 0.054 0.000 2.447 202 S HA 0.099 4.572 4.470 0.005 0.000 0.233 202 S C 1.698 176.281 174.600 -0.028 0.000 1.006 202 S CA 0.862 59.066 58.200 0.006 0.000 0.957 202 S CB -0.667 62.523 63.200 -0.017 0.000 0.773 202 S HN 0.631 nan 8.310 nan 0.000 0.507 203 I N -0.832 119.711 120.570 -0.045 0.000 2.681 203 I HA 0.159 4.333 4.170 0.005 0.000 0.247 203 I C 1.845 177.825 176.117 -0.228 0.000 1.091 203 I CA 0.574 61.763 61.300 -0.185 0.000 1.442 203 I CB -0.256 37.550 38.000 -0.323 0.000 1.219 203 I HN 0.185 nan 8.210 nan 0.000 0.451 204 F N 1.170 121.111 119.950 -0.014 0.000 2.293 204 F HA -0.058 4.474 4.527 0.007 0.000 0.300 204 F C 2.352 178.145 175.800 -0.013 0.000 1.086 204 F CA 1.248 59.237 58.000 -0.018 0.000 1.375 204 F CB -0.584 38.399 39.000 -0.028 0.000 1.045 204 F HN 0.042 nan 8.300 nan 0.000 0.516 205 G N -0.554 108.329 108.800 0.138 0.000 2.985 205 G HA2 0.332 4.295 3.960 0.005 0.000 0.209 205 G HA3 0.332 4.295 3.960 0.005 0.000 0.209 205 G C 0.475 175.396 174.900 0.035 0.000 1.165 205 G CA 0.324 45.473 45.100 0.081 0.000 0.776 205 G HN 0.346 nan 8.290 nan 0.000 0.541 206 A N -0.134 122.689 122.820 0.006 0.000 2.340 206 A HA 0.705 5.028 4.320 0.005 0.000 0.268 206 A C 1.638 179.213 177.584 -0.014 0.000 1.100 206 A CA 0.338 52.366 52.037 -0.015 0.000 0.803 206 A CB 0.962 19.936 19.000 -0.043 0.000 1.043 206 A HN 0.578 nan 8.150 nan 0.000 0.488 207 A N 0.988 123.800 122.820 -0.013 0.000 1.969 207 A HA 0.055 4.378 4.320 0.005 0.000 0.218 207 A C 0.713 178.285 177.584 -0.020 0.000 1.169 207 A CA 1.198 53.229 52.037 -0.011 0.000 0.635 207 A CB -0.061 18.933 19.000 -0.009 0.000 0.810 207 A HN 0.660 nan 8.150 nan 0.000 0.445 208 E N -0.956 119.225 120.200 -0.031 0.000 2.916 208 E HA 0.238 4.591 4.350 0.005 0.000 0.217 208 E C -2.232 174.332 176.600 -0.060 0.000 1.100 208 E CA -1.843 54.533 56.400 -0.039 0.000 0.891 208 E CB 0.798 30.478 29.700 -0.035 0.000 1.311 208 E HN 0.231 nan 8.360 nan 0.000 0.421 209 P HA -0.162 nan 4.420 nan 0.000 0.216 209 P C 1.479 178.708 177.300 -0.118 0.000 1.153 209 P CA 1.385 64.409 63.100 -0.127 0.000 0.858 209 P CB 0.351 31.948 31.700 -0.172 0.000 0.789 210 G N -0.183 108.563 108.800 -0.089 0.000 2.422 210 G HA2 -0.253 3.711 3.960 0.005 0.000 0.218 210 G HA3 -0.253 3.711 3.960 0.005 0.000 0.218 210 G C 1.466 176.325 174.900 -0.068 0.000 1.146 210 G CA 0.614 45.669 45.100 -0.075 0.000 0.769 210 G HN 0.293 nan 8.290 nan 0.000 0.547 211 E N -0.214 119.950 120.200 -0.061 0.000 2.106 211 E HA -0.053 4.300 4.350 0.005 0.000 0.192 211 E C 2.727 179.289 176.600 -0.063 0.000 0.984 211 E CA 0.697 57.065 56.400 -0.054 0.000 0.806 211 E CB -0.025 29.648 29.700 -0.045 0.000 0.750 211 E HN 0.312 nan 8.360 nan 0.000 0.458 212 V N 1.460 121.330 119.914 -0.073 0.000 2.307 212 V HA -0.255 3.868 4.120 0.005 0.000 0.245 212 V C 2.229 178.270 176.094 -0.087 0.000 1.045 212 V CA 1.455 63.708 62.300 -0.079 0.000 1.024 212 V CB -0.364 31.406 31.823 -0.089 0.000 0.651 212 V HN 0.279 nan 8.190 nan 0.000 0.449 213 I N 0.012 120.523 120.570 -0.098 0.000 2.208 213 I HA -0.245 3.928 4.170 0.005 0.000 0.245 213 I C 2.574 178.640 176.117 -0.086 0.000 1.097 213 I CA 1.684 62.925 61.300 -0.099 0.000 1.363 213 I CB -0.408 37.531 38.000 -0.103 0.000 1.051 213 I HN 0.268 nan 8.210 nan 0.000 0.413 214 S N 0.633 116.288 115.700 -0.074 0.000 2.368 214 S HA -0.137 4.336 4.470 0.005 0.000 0.225 214 S C 2.254 176.815 174.600 -0.065 0.000 1.030 214 S CA 1.277 59.438 58.200 -0.065 0.000 0.999 214 S CB -0.318 62.850 63.200 -0.054 0.000 0.844 214 S HN 0.547 nan 8.310 nan 0.000 0.459 215 A N 1.565 124.347 122.820 -0.065 0.000 1.902 215 A HA -0.021 4.302 4.320 0.005 0.000 0.217 215 A C 2.104 179.645 177.584 -0.071 0.000 1.181 215 A CA 1.170 53.169 52.037 -0.063 0.000 0.623 215 A CB -0.753 18.210 19.000 -0.061 0.000 0.818 215 A HN 0.455 nan 8.150 nan 0.000 0.443 216 L N -1.149 120.026 121.223 -0.080 0.000 2.046 216 L HA -0.182 4.161 4.340 0.005 0.000 0.208 216 L C 2.806 179.623 176.870 -0.089 0.000 1.077 216 L CA 1.812 56.599 54.840 -0.088 0.000 0.747 216 L CB -0.522 41.479 42.059 -0.096 0.000 0.896 216 L HN 0.467 nan 8.230 nan 0.000 0.432 217 R N 0.872 121.318 120.500 -0.090 0.000 2.073 217 R HA -0.173 4.170 4.340 0.005 0.000 0.234 217 R C 2.319 178.574 176.300 -0.075 0.000 1.134 217 R CA 1.498 57.543 56.100 -0.091 0.000 0.952 217 R CB -0.022 30.224 30.300 -0.090 0.000 0.850 217 R HN 0.269 nan 8.270 nan 0.000 0.433 218 K N -0.150 120.211 120.400 -0.066 0.000 2.103 218 K HA -0.131 4.192 4.320 0.005 0.000 0.207 218 K C 2.231 178.799 176.600 -0.054 0.000 1.048 218 K CA 1.637 57.891 56.287 -0.055 0.000 0.930 218 K CB -0.214 32.257 32.500 -0.049 0.000 0.716 218 K HN 0.099 nan 8.250 nan 0.000 0.444 219 S N 0.555 116.219 115.700 -0.059 0.000 2.368 219 S HA -0.108 4.365 4.470 0.005 0.000 0.224 219 S C 2.025 176.592 174.600 -0.055 0.000 1.029 219 S CA 1.061 59.228 58.200 -0.056 0.000 0.988 219 S CB -0.148 63.014 63.200 -0.064 0.000 0.838 219 S HN 0.083 nan 8.310 nan 0.000 0.462 220 V N 2.053 121.928 119.914 -0.063 0.000 2.295 220 V HA -0.131 3.992 4.120 0.005 0.000 0.246 220 V C 2.466 178.527 176.094 -0.055 0.000 1.049 220 V CA 2.131 64.394 62.300 -0.062 0.000 1.024 220 V CB -0.765 31.010 31.823 -0.080 0.000 0.648 220 V HN 0.559 nan 8.190 nan 0.000 0.447 221 E N 0.358 120.524 120.200 -0.056 0.000 2.150 221 E HA -0.132 4.221 4.350 0.005 0.000 0.193 221 E C 2.302 178.879 176.600 -0.039 0.000 0.985 221 E CA 1.112 57.483 56.400 -0.048 0.000 0.814 221 E CB -0.428 29.242 29.700 -0.049 0.000 0.752 221 E HN 0.657 nan 8.360 nan 0.000 0.466 222 G N 0.732 109.509 108.800 -0.038 0.000 2.422 222 G HA2 -0.222 3.742 3.960 0.005 0.000 0.218 222 G HA3 -0.222 3.742 3.960 0.005 0.000 0.218 222 G C 1.652 176.535 174.900 -0.028 0.000 1.140 222 G CA 0.615 45.696 45.100 -0.032 0.000 0.775 222 G HN 0.139 nan 8.290 nan 0.000 0.545 223 S N -0.783 114.899 115.700 -0.030 0.000 2.470 223 S HA 0.434 4.908 4.470 0.005 0.000 0.225 223 S C 1.074 175.660 174.600 -0.023 0.000 1.006 223 S CA 1.293 59.479 58.200 -0.025 0.000 0.934 223 S CB 0.067 63.253 63.200 -0.025 0.000 0.778 223 S HN 1.016 nan 8.310 nan 0.000 0.517 224 Q N 0.000 119.784 119.800 -0.026 0.000 2.315 224 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 224 Q CA 0.000 nan 55.803 nan 0.000 1.022 224 Q CB 0.000 nan 28.738 nan 0.000 1.108 224 Q HN 0.000 nan 8.270 nan 0.000 0.481