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 3iyu_1_F DATA FIRST_RESID 58 DATA SEQUENCE PITGSMDTAY ANSTQEETFL TSTLcLYYPT EAATEINDNS WKDTLSQLFL DATA SEQUENCE TKGWPTGSVY FKEYTDIASF SVDPQLYcDY NVVLMKYDAT LQLDMSELAD DATA SEQUENCE LILNEWLcNP MDITLYYYQQ TDEANKWISM GSScTIKVcP LNTQTLGIGc DATA SEQUENCE LTTDTATFEE VATAEKLVIT DVVDGVNHKL DVTTATcTIR NcKKLGPREN DATA SEQUENCE VAVIQVGGSD VLDITADPTT APQTERMMRI NWKKWWQVFY TVVDYVNQII DATA SEQUENCE QAMSKRSRSL NSA 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 58 P HA 0.000 nan 4.420 nan 0.000 0.216 58 P C 0.000 177.291 177.300 -0.014 0.000 1.155 58 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 58 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 59 I N 0.549 121.110 120.570 -0.015 0.000 2.493 59 I HA 0.300 4.470 4.170 0.000 0.000 0.298 59 I C 0.556 176.663 176.117 -0.016 0.000 0.998 59 I CA -0.632 60.658 61.300 -0.016 0.000 1.137 59 I CB 2.105 40.094 38.000 -0.018 0.000 1.310 59 I HN 0.320 nan 8.210 nan 0.000 0.445 60 T N 4.056 118.600 114.554 -0.016 0.000 2.923 60 T HA 0.001 4.351 4.350 0.000 0.000 0.304 60 T C 1.094 175.782 174.700 -0.020 0.000 1.044 60 T CA 0.292 62.381 62.100 -0.017 0.000 1.141 60 T CB 0.594 69.452 68.868 -0.017 0.000 1.023 60 T HN 0.954 nan 8.240 nan 0.000 0.533 61 G N 1.684 110.473 108.800 -0.019 0.000 3.233 61 G HA2 0.193 4.153 3.960 0.000 0.000 0.234 61 G HA3 0.193 4.153 3.960 0.000 0.000 0.234 61 G C 0.594 175.480 174.900 -0.024 0.000 1.137 61 G CA -0.313 44.774 45.100 -0.021 0.000 0.763 61 G HN 0.810 nan 8.290 nan 0.000 0.549 62 S N 0.531 116.217 115.700 -0.024 0.000 2.525 62 S HA 0.427 4.897 4.470 0.000 0.000 0.285 62 S C 0.157 174.736 174.600 -0.035 0.000 1.283 62 S CA -0.086 58.099 58.200 -0.025 0.000 1.072 62 S CB 0.762 63.949 63.200 -0.022 0.000 0.867 62 S HN 0.135 nan 8.310 nan 0.000 0.492 63 M N 3.420 122.999 119.600 -0.034 0.000 2.114 63 M HA 0.431 4.911 4.480 0.000 0.000 0.332 63 M C -1.283 174.993 176.300 -0.041 0.000 1.014 63 M CA -0.390 54.883 55.300 -0.045 0.000 0.956 63 M CB 1.365 33.941 32.600 -0.039 0.000 1.551 63 M HN 0.630 nan 8.290 nan 0.000 0.427 64 D N 1.959 122.325 120.400 -0.057 0.000 2.891 64 D HA 0.167 4.807 4.640 0.000 0.000 0.224 64 D C -0.486 175.759 176.300 -0.091 0.000 1.321 64 D CA -0.280 53.689 54.000 -0.051 0.000 0.929 64 D CB 1.791 42.571 40.800 -0.032 0.000 1.551 64 D HN 0.588 nan 8.370 nan 0.000 0.574 65 T N -1.042 113.449 114.554 -0.105 0.000 2.870 65 T HA 0.583 4.933 4.350 0.000 0.000 0.300 65 T C 0.359 174.963 174.700 -0.161 0.000 0.989 65 T CA -0.608 61.355 62.100 -0.228 0.000 1.139 65 T CB 1.170 69.939 68.868 -0.166 0.000 0.920 65 T HN 0.401 nan 8.240 nan 0.000 0.537 66 A N 3.186 125.858 122.820 -0.247 0.000 3.474 66 A HA 0.441 4.761 4.320 0.000 0.000 0.251 66 A C -0.420 177.115 177.584 -0.083 0.000 1.062 66 A CA -0.950 51.035 52.037 -0.087 0.000 0.945 66 A CB -0.271 18.697 19.000 -0.054 0.000 1.296 66 A HN 0.828 nan 8.150 nan 0.000 0.592 67 Y N 0.274 120.575 120.300 0.001 0.000 2.881 67 Y HA 0.037 4.587 4.550 0.000 0.000 0.335 67 Y C 1.797 177.697 175.900 -0.001 0.000 1.263 67 Y CA 0.997 59.097 58.100 0.001 0.000 1.572 67 Y CB 0.448 38.910 38.460 0.002 0.000 1.237 67 Y HN 0.659 nan 8.280 nan 0.000 0.568 68 A N 3.953 126.842 122.820 0.115 0.000 2.032 68 A HA -0.269 4.051 4.320 0.000 0.000 0.221 68 A C 0.935 178.557 177.584 0.064 0.000 1.165 68 A CA 1.125 53.202 52.037 0.066 0.000 0.645 68 A CB -0.866 18.159 19.000 0.042 0.000 0.807 68 A HN 1.016 nan 8.150 nan 0.000 0.453 69 N N -2.006 116.747 118.700 0.089 0.000 3.918 69 N HA -0.251 4.489 4.740 0.000 0.000 0.312 69 N C 0.089 175.616 175.510 0.028 0.000 2.132 69 N CA 1.337 54.420 53.050 0.056 0.000 3.031 69 N CB -1.149 37.368 38.487 0.049 0.000 0.348 69 N HN 1.006 nan 8.380 nan 0.000 0.832 70 S N 1.326 117.037 115.700 0.019 0.000 4.157 70 S HA -0.267 4.203 4.470 0.000 0.000 0.287 70 S C 1.170 175.756 174.600 -0.023 0.000 1.865 70 S CA 2.838 61.038 58.200 -0.001 0.000 4.248 70 S CB -1.938 61.257 63.200 -0.008 0.000 0.203 70 S HN 2.042 nan 8.310 nan 0.000 0.454 71 T N 0.291 114.818 114.554 -0.046 0.000 11.540 71 T HA -0.232 4.118 4.350 0.000 0.000 0.374 71 T C 0.971 175.576 174.700 -0.158 0.000 1.748 71 T CA 1.544 63.602 62.100 -0.069 0.000 2.871 71 T CB -1.281 67.561 68.868 -0.043 0.000 2.347 71 T HN 0.632 nan 8.240 nan 0.000 0.592 72 Q N 0.965 120.635 119.800 -0.218 0.000 2.364 72 Q HA 0.032 4.372 4.340 0.000 0.000 0.207 72 Q C 1.994 177.623 176.000 -0.619 0.000 0.970 72 Q CA 1.304 56.805 55.803 -0.503 0.000 0.888 72 Q CB -0.078 28.375 28.738 -0.475 0.000 0.951 72 Q HN 0.662 nan 8.270 nan 0.000 0.469 73 E N 0.696 120.748 120.200 -0.246 0.000 2.489 73 E HA -0.084 4.266 4.350 0.000 0.000 0.193 73 E C 0.797 177.339 176.600 -0.097 0.000 1.057 73 E CA 0.114 56.458 56.400 -0.093 0.000 0.866 73 E CB 0.381 30.081 29.700 -0.001 0.000 0.916 73 E HN 0.390 nan 8.360 nan 0.000 0.500 74 E N -0.919 119.192 120.200 -0.149 0.000 2.290 74 E HA 0.016 4.366 4.350 0.000 0.000 0.197 74 E C 1.589 178.105 176.600 -0.141 0.000 0.948 74 E CA 0.586 56.926 56.400 -0.100 0.000 0.895 74 E CB 0.489 30.151 29.700 -0.064 0.000 0.865 74 E HN 0.079 nan 8.360 nan 0.000 0.486 75 T N 0.818 115.217 114.554 -0.257 0.000 2.904 75 T HA -0.026 4.324 4.350 0.000 0.000 0.267 75 T C 1.482 175.869 174.700 -0.521 0.000 1.059 75 T CA 0.742 62.652 62.100 -0.317 0.000 1.137 75 T CB -0.230 68.403 68.868 -0.392 0.000 0.879 75 T HN 0.124 nan 8.240 nan 0.000 0.467 76 F N 0.956 120.562 119.950 -0.574 0.000 2.134 76 F HA -0.022 4.505 4.527 0.000 0.000 0.299 76 F C 2.119 177.633 175.800 -0.476 0.000 1.097 76 F CA 0.571 58.092 58.000 -0.799 0.000 1.264 76 F CB -0.291 38.377 39.000 -0.554 0.000 1.001 76 F HN 0.091 nan 8.300 nan 0.000 0.479 77 L N -1.014 120.159 121.223 -0.084 0.000 2.068 77 L HA -0.115 4.225 4.340 0.000 0.000 0.204 77 L C 2.091 178.940 176.870 -0.035 0.000 1.076 77 L CA 1.361 56.173 54.840 -0.046 0.000 0.753 77 L CB -0.816 41.230 42.059 -0.022 0.000 0.910 77 L HN 0.022 nan 8.230 nan 0.000 0.439 78 T N -1.161 113.369 114.554 -0.039 0.000 3.037 78 T HA 0.061 4.411 4.350 0.000 0.000 0.251 78 T C 0.850 175.583 174.700 0.055 0.000 1.079 78 T CA 0.262 62.367 62.100 0.009 0.000 1.067 78 T CB 0.157 69.031 68.868 0.011 0.000 0.948 78 T HN 0.360 nan 8.240 nan 0.000 0.496 79 S N 1.776 117.515 115.700 0.065 0.000 2.681 79 S HA 0.612 5.082 4.470 0.000 0.000 0.299 79 S C -0.069 174.755 174.600 0.373 0.000 1.113 79 S CA -0.820 57.524 58.200 0.240 0.000 1.013 79 S CB 1.403 64.894 63.200 0.484 0.000 1.076 79 S HN 0.265 nan 8.310 nan 0.000 0.534 80 T N -0.056 114.759 114.554 0.435 0.000 2.867 80 T HA 0.649 4.999 4.350 0.000 0.000 0.282 80 T C -0.722 174.251 174.700 0.455 0.000 1.000 80 T CA -0.796 61.575 62.100 0.452 0.000 1.042 80 T CB 1.006 70.048 68.868 0.289 0.000 0.973 80 T HN 0.611 nan 8.240 nan 0.000 0.465 81 L N 2.268 123.635 121.223 0.239 0.000 2.325 81 L HA 0.655 4.995 4.340 0.000 0.000 0.281 81 L C -1.180 175.668 176.870 -0.037 0.000 1.004 81 L CA -0.762 54.035 54.840 -0.072 0.000 0.823 81 L CB 1.001 42.572 42.059 -0.813 0.000 1.236 81 L HN 0.976 nan 8.230 nan 0.000 0.415 82 c N 6.008 124.635 118.600 0.045 0.000 2.301 82 c HA 0.542 5.112 4.570 0.000 0.000 0.323 82 c C -0.049 174.001 174.090 -0.065 0.000 1.265 82 c CA -1.004 55.322 56.329 -0.006 0.000 1.503 82 c CB 0.482 43.069 42.510 0.129 0.000 2.195 82 c HN 0.670 nan 8.230 nan 0.000 0.477 83 L N 4.215 125.305 121.223 -0.223 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.918 175.917 176.870 -0.058 0.000 1.044 83 L CA -0.301 54.533 54.840 -0.011 0.000 0.807 83 L CB 0.560 42.667 42.059 0.079 0.000 1.192 83 L HN 0.614 nan 8.230 nan 0.000 0.425 84 Y N 3.470 123.899 120.300 0.215 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.119 175.925 175.900 0.241 0.000 0.992 84 Y CA -0.687 57.494 58.100 0.135 0.000 1.121 84 Y CB 1.149 39.656 38.460 0.077 0.000 1.184 84 Y HN 0.391 nan 8.280 nan 0.000 0.469 85 Y N 1.894 122.338 120.300 0.239 0.000 2.638 85 Y HA 0.831 5.381 4.550 0.000 0.000 0.339 85 Y C -3.294 172.160 175.900 -0.743 0.000 1.084 85 Y CA -3.644 54.434 58.100 -0.037 0.000 1.068 85 Y CB 1.141 39.624 38.460 0.040 0.000 1.294 85 Y HN 0.235 nan 8.280 nan 0.000 0.480 86 P HA 0.181 nan 4.420 nan 0.000 0.282 86 P C -0.033 177.020 177.300 -0.411 0.000 1.259 86 P CA -0.193 62.300 63.100 -1.011 0.000 0.826 86 P CB 2.144 33.520 31.700 -0.540 0.000 1.064 87 T N 0.626 115.003 114.554 -0.295 0.000 2.622 87 T HA -0.181 4.169 4.350 0.000 0.000 0.266 87 T C 1.540 176.127 174.700 -0.187 0.000 1.047 87 T CA 1.773 63.784 62.100 -0.149 0.000 1.159 87 T CB -0.730 68.087 68.868 -0.085 0.000 0.863 87 T HN 0.548 nan 8.240 nan 0.000 0.422 88 E N 1.153 121.263 120.200 -0.150 0.000 2.169 88 E HA -0.244 4.106 4.350 0.000 0.000 0.202 88 E C 2.474 178.882 176.600 -0.321 0.000 1.016 88 E CA 1.117 57.452 56.400 -0.109 0.000 0.817 88 E CB -0.332 29.396 29.700 0.047 0.000 0.736 88 E HN 0.531 nan 8.360 nan 0.000 0.462 89 A N 1.520 123.903 122.820 -0.729 0.000 1.851 89 A HA -0.168 4.152 4.320 0.000 0.000 0.216 89 A C 2.437 179.360 177.584 -1.102 0.000 1.195 89 A CA 2.024 53.015 52.037 -1.743 0.000 0.622 89 A CB -0.815 16.990 19.000 -1.991 0.000 0.831 89 A HN 0.324 nan 8.150 nan 0.000 0.444 90 A N -1.288 121.038 122.820 -0.824 0.000 1.898 90 A HA -0.046 4.274 4.320 0.000 0.000 0.216 90 A C 2.281 179.503 177.584 -0.603 0.000 1.181 90 A CA 2.225 53.699 52.037 -0.938 0.000 0.620 90 A CB -1.325 17.402 19.000 -0.456 0.000 0.819 90 A HN 0.450 nan 8.150 nan 0.000 0.442 91 T N -0.305 114.046 114.554 -0.337 0.000 2.759 91 T HA -0.186 4.164 4.350 0.000 0.000 0.269 91 T C 1.781 176.387 174.700 -0.158 0.000 1.042 91 T CA 1.609 63.597 62.100 -0.187 0.000 1.140 91 T CB -0.245 68.566 68.868 -0.095 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.313 120.418 120.200 -0.158 0.000 2.268 92 E HA -0.045 4.305 4.350 0.000 0.000 0.195 92 E C 1.958 178.523 176.600 -0.058 0.000 0.995 92 E CA 0.554 56.944 56.400 -0.017 0.000 0.836 92 E CB -0.156 29.657 29.700 0.188 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.636 121.028 120.570 -0.297 0.000 2.500 93 I HA -0.150 4.020 4.170 0.000 0.000 0.252 93 I C 0.806 176.907 176.117 -0.026 0.000 1.142 93 I CA 0.381 61.498 61.300 -0.305 0.000 1.451 93 I CB -0.060 37.306 38.000 -1.057 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.411 120.040 118.700 -0.118 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.523 175.016 175.510 0.048 0.000 1.097 94 N CA 0.755 53.792 53.050 -0.021 0.000 0.710 94 N CB -0.907 37.593 38.487 0.021 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.105 119.345 120.400 0.083 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.484 176.903 176.300 0.198 0.000 1.041 95 D CA -0.516 53.582 54.000 0.164 0.000 0.861 95 D CB 0.670 41.640 40.800 0.283 0.000 1.394 95 D HN 0.065 nan 8.370 nan 0.000 0.473 96 N N 0.251 119.022 118.700 0.118 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.706 176.231 175.510 0.024 0.000 1.078 96 N CA 0.379 53.472 53.050 0.073 0.000 0.902 96 N CB 0.388 38.892 38.487 0.029 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.534 115.196 115.700 0.050 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.398 175.966 174.600 -0.052 0.000 1.031 97 S CA -0.958 57.216 58.200 -0.044 0.000 1.014 97 S CB -0.712 62.477 63.200 -0.019 0.000 0.918 97 S HN 0.443 nan 8.310 nan 0.000 0.519 98 W N 3.172 124.384 121.300 -0.146 0.000 2.358 98 W HA -0.017 4.643 4.660 0.000 0.000 0.303 98 W C 0.909 177.149 176.519 -0.465 0.000 1.208 98 W CA 0.968 58.184 57.345 -0.215 0.000 1.274 98 W CB -0.883 28.328 29.460 -0.414 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.608 120.038 120.400 -1.617 0.000 2.103 99 K HA -0.218 4.102 4.320 0.000 0.000 0.207 99 K C 1.719 177.736 176.600 -0.971 0.000 1.048 99 K CA 2.014 57.150 56.287 -1.919 0.000 0.930 99 K CB -0.568 30.855 32.500 -1.796 0.000 0.716 99 K HN 0.043 nan 8.250 nan 0.000 0.444 100 D N 0.777 120.844 120.400 -0.555 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.665 177.869 176.300 -0.159 0.000 0.985 100 D CA 1.534 55.369 54.000 -0.275 0.000 0.826 100 D CB -0.155 40.533 40.800 -0.186 0.000 0.978 100 D HN 0.023 nan 8.370 nan 0.000 0.456 101 T N 0.940 115.428 114.554 -0.111 0.000 2.635 101 T HA -0.146 4.204 4.350 0.000 0.000 0.267 101 T C 2.138 176.813 174.700 -0.041 0.000 1.040 101 T CA 1.190 63.276 62.100 -0.023 0.000 1.156 101 T CB -0.485 68.435 68.868 0.087 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.903 122.073 121.223 -0.088 0.000 2.127 102 L HA -0.131 4.209 4.340 0.000 0.000 0.211 102 L C 2.818 179.681 176.870 -0.013 0.000 1.089 102 L CA 0.982 55.750 54.840 -0.121 0.000 0.757 102 L CB -0.603 41.382 42.059 -0.123 0.000 0.899 102 L HN 0.267 nan 8.230 nan 0.000 0.434 103 S N -0.893 114.858 115.700 0.085 0.000 2.383 103 S HA -0.158 4.312 4.470 0.000 0.000 0.227 103 S C 1.935 176.633 174.600 0.164 0.000 1.026 103 S CA 0.904 59.245 58.200 0.234 0.000 0.981 103 S CB -0.095 63.179 63.200 0.124 0.000 0.818 103 S HN 0.431 nan 8.310 nan 0.000 0.472 104 Q N 0.962 120.799 119.800 0.062 0.000 2.119 104 Q HA 0.106 4.446 4.340 0.000 0.000 0.201 104 Q C 2.210 178.240 176.000 0.051 0.000 0.972 104 Q CA 0.812 56.644 55.803 0.048 0.000 0.847 104 Q CB -0.600 28.146 28.738 0.014 0.000 0.903 104 Q HN 0.494 nan 8.270 nan 0.000 0.433 105 L N -0.597 120.631 121.223 0.008 0.000 2.191 105 L HA -0.101 4.239 4.340 0.000 0.000 0.212 105 L C 2.117 178.989 176.870 0.003 0.000 1.103 105 L CA 0.813 55.631 54.840 -0.036 0.000 0.769 105 L CB -0.373 41.602 42.059 -0.139 0.000 0.908 105 L HN 0.132 nan 8.230 nan 0.000 0.438 106 F N -0.325 119.647 119.950 0.036 0.000 2.502 106 F HA -0.133 4.394 4.527 0.000 0.000 0.298 106 F C 2.139 177.984 175.800 0.075 0.000 1.111 106 F CA 0.230 58.257 58.000 0.045 0.000 1.445 106 F CB 0.128 39.145 39.000 0.028 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.992 120.364 121.223 0.222 0.000 2.093 107 L HA -0.210 4.130 4.340 0.000 0.000 0.208 107 L C 2.562 179.460 176.870 0.046 0.000 1.085 107 L CA 1.407 56.313 54.840 0.109 0.000 0.755 107 L CB -1.160 40.937 42.059 0.063 0.000 0.904 107 L HN 0.111 nan 8.230 nan 0.000 0.435 108 T N -0.119 114.471 114.554 0.060 0.000 2.635 108 T HA -0.207 4.143 4.350 0.000 0.000 0.267 108 T C 1.868 176.577 174.700 0.016 0.000 1.040 108 T CA 1.467 63.584 62.100 0.028 0.000 1.156 108 T CB -0.000 68.886 68.868 0.031 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.489 120.944 120.400 0.093 0.000 2.574 109 K HA 0.101 4.421 4.320 0.000 0.000 0.193 109 K C 1.363 177.832 176.600 -0.219 0.000 1.035 109 K CA 0.767 57.129 56.287 0.125 0.000 0.982 109 K CB -0.324 32.382 32.500 0.344 0.000 0.795 109 K HN 0.643 nan 8.250 nan 0.000 0.491 110 G N 0.763 109.349 108.800 -0.357 0.000 2.167 110 G HA2 -0.172 3.788 3.960 0.000 0.000 0.194 110 G HA3 -0.172 3.788 3.960 0.000 0.000 0.194 110 G C -0.963 173.349 174.900 -0.979 0.000 1.027 110 G CA -0.500 44.002 45.100 -0.998 0.000 0.717 110 G HN 0.153 nan 8.290 nan 0.000 0.501 111 W N 1.449 122.529 121.300 -0.365 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.681 174.788 176.519 -0.083 0.000 1.024 111 W CA -2.650 54.597 57.345 -0.163 0.000 1.270 111 W CB 1.417 30.770 29.460 -0.178 0.000 1.273 111 W HN 0.026 nan 8.180 nan 0.000 0.424 112 P HA -0.107 nan 4.420 nan 0.000 0.266 112 P C 1.108 178.459 177.300 0.085 0.000 1.186 112 P CA 0.880 64.014 63.100 0.057 0.000 0.767 112 P CB 1.075 32.794 31.700 0.033 0.000 0.820 113 T N 0.938 115.526 114.554 0.057 0.000 2.527 113 T HA -0.264 4.086 4.350 0.000 0.000 0.258 113 T C 2.009 176.718 174.700 0.015 0.000 1.175 113 T CA 1.858 63.983 62.100 0.042 0.000 1.168 113 T CB -1.923 66.957 68.868 0.020 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.199 109.003 108.800 0.007 0.000 2.807 114 G HA2 0.042 4.002 3.960 0.000 0.000 0.207 114 G HA3 0.042 4.002 3.960 0.000 0.000 0.207 114 G C 1.580 176.459 174.900 -0.035 0.000 1.151 114 G CA 0.841 45.921 45.100 -0.032 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.839 114.886 115.700 0.043 0.000 2.362 115 S HA 0.063 4.533 4.470 0.000 0.000 0.221 115 S C 1.109 175.775 174.600 0.110 0.000 1.032 115 S CA 0.216 58.514 58.200 0.162 0.000 0.973 115 S CB 0.011 63.395 63.200 0.307 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.512 122.376 119.914 -0.082 0.000 2.465 116 V HA 0.400 4.520 4.120 0.000 0.000 0.279 116 V C -1.065 174.866 176.094 -0.270 0.000 1.045 116 V CA -0.544 61.622 62.300 -0.222 0.000 0.938 116 V CB 0.567 32.108 31.823 -0.470 0.000 0.986 116 V HN 0.381 nan 8.190 nan 0.000 0.467 117 Y N 3.873 124.051 120.300 -0.204 0.000 2.409 117 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 117 Y C -0.411 175.292 175.900 -0.328 0.000 1.033 117 Y CA -1.222 56.814 58.100 -0.107 0.000 1.094 117 Y CB 1.575 40.034 38.460 -0.001 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.072 123.051 119.950 0.048 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.336 175.426 175.800 -0.064 0.000 1.096 118 F CA -1.263 56.773 58.000 0.060 0.000 1.060 118 F CB 0.747 39.768 39.000 0.034 0.000 1.282 118 F HN 0.101 nan 8.300 nan 0.000 0.450 119 K N 2.732 123.005 120.400 -0.212 0.000 2.213 119 K HA 0.311 4.631 4.320 0.000 0.000 0.270 119 K C -0.152 176.152 176.600 -0.494 0.000 1.002 119 K CA -0.467 55.639 56.287 -0.302 0.000 0.868 119 K CB 1.193 33.459 32.500 -0.390 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.239 123.216 120.200 -0.373 0.000 1.993 120 E HA 0.080 4.430 4.350 0.000 0.000 0.271 120 E C -0.650 175.877 176.600 -0.121 0.000 1.008 120 E CA -0.599 55.538 56.400 -0.437 0.000 0.814 120 E CB 0.107 29.699 29.700 -0.180 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.154 120.392 120.300 -0.104 0.000 2.316 121 Y HA 0.223 4.773 4.550 0.000 0.000 0.331 121 Y C 1.291 177.209 175.900 0.030 0.000 1.083 121 Y CA -0.781 57.348 58.100 0.049 0.000 1.206 121 Y CB 0.788 39.306 38.460 0.097 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.439 113.188 114.554 0.122 0.000 3.100 122 T HA 0.118 4.468 4.350 0.000 0.000 0.253 122 T C -0.269 174.506 174.700 0.125 0.000 1.118 122 T CA 0.427 62.539 62.100 0.020 0.000 1.058 122 T CB -0.411 68.480 68.868 0.038 0.000 0.953 122 T HN 0.827 nan 8.240 nan 0.000 0.515 123 D N -0.517 120.087 120.400 0.340 0.000 2.609 123 D HA 0.281 4.921 4.640 0.000 0.000 0.239 123 D C 0.671 177.233 176.300 0.436 0.000 1.229 123 D CA -1.096 53.106 54.000 0.336 0.000 0.808 123 D CB 0.612 41.525 40.800 0.189 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.622 121.373 120.570 0.302 0.000 2.394 124 I HA -0.168 4.002 4.170 0.000 0.000 0.251 124 I C 2.396 178.600 176.117 0.145 0.000 1.136 124 I CA 1.471 62.870 61.300 0.166 0.000 1.425 124 I CB -0.260 37.814 38.000 0.123 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.425 125 A N -0.197 122.699 122.820 0.127 0.000 1.872 125 A HA -0.195 4.125 4.320 0.000 0.000 0.214 125 A C 2.500 180.126 177.584 0.070 0.000 1.187 125 A CA 2.017 54.099 52.037 0.076 0.000 0.614 125 A CB -0.704 18.334 19.000 0.064 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.418 114.356 115.700 0.124 0.000 2.368 126 S HA -0.136 4.334 4.470 0.000 0.000 0.224 126 S C 1.794 176.461 174.600 0.111 0.000 1.029 126 S CA 1.476 59.742 58.200 0.109 0.000 0.988 126 S CB -0.547 62.736 63.200 0.139 0.000 0.838 126 S HN 0.587 nan 8.310 nan 0.000 0.462 127 F N 3.179 123.141 119.950 0.020 0.000 2.126 127 F HA -0.136 4.391 4.527 0.000 0.000 0.299 127 F C 2.502 178.230 175.800 -0.119 0.000 1.096 127 F CA 2.055 60.017 58.000 -0.064 0.000 1.255 127 F CB -0.987 37.827 39.000 -0.311 0.000 0.997 127 F HN 0.387 nan 8.300 nan 0.000 0.479 128 S N -0.232 115.337 115.700 -0.220 0.000 2.400 128 S HA -0.171 4.299 4.470 0.000 0.000 0.232 128 S C 1.935 176.359 174.600 -0.293 0.000 1.025 128 S CA 1.515 59.528 58.200 -0.311 0.000 0.993 128 S CB -1.375 61.756 63.200 -0.115 0.000 0.808 128 S HN 0.253 nan 8.310 nan 0.000 0.478 129 V N 2.075 121.877 119.914 -0.187 0.000 2.302 129 V HA -0.010 4.110 4.120 0.000 0.000 0.243 129 V C 1.767 177.758 176.094 -0.171 0.000 1.036 129 V CA 1.690 63.902 62.300 -0.147 0.000 1.020 129 V CB -0.815 30.963 31.823 -0.075 0.000 0.657 129 V HN 0.459 nan 8.190 nan 0.000 0.453 130 D N 1.728 122.034 120.400 -0.158 0.000 3.085 130 D HA 0.079 4.719 4.640 0.000 0.000 0.243 130 D C -1.936 174.228 176.300 -0.228 0.000 1.232 130 D CA -1.714 52.212 54.000 -0.123 0.000 0.913 130 D CB 0.298 41.087 40.800 -0.018 0.000 1.108 130 D HN 0.375 nan 8.370 nan 0.000 0.468 131 P HA 0.113 nan 4.420 nan 0.000 0.227 131 P C -0.221 176.960 177.300 -0.199 0.000 1.801 131 P CA -0.144 62.693 63.100 -0.439 0.000 0.971 131 P CB -0.263 31.068 31.700 -0.615 0.000 1.653 132 Q N 1.036 120.783 119.800 -0.087 0.000 2.903 132 Q HA 0.125 4.465 4.340 0.000 0.000 0.243 132 Q C 0.238 176.283 176.000 0.075 0.000 1.366 132 Q CA -0.150 55.650 55.803 -0.005 0.000 0.898 132 Q CB -0.397 28.355 28.738 0.024 0.000 1.718 132 Q HN 0.420 nan 8.270 nan 0.000 0.557 133 L N 1.708 122.945 121.223 0.023 0.000 2.737 133 L HA -0.210 4.130 4.340 0.000 0.000 0.279 133 L C 1.059 178.035 176.870 0.177 0.000 1.200 133 L CA 0.314 55.213 54.840 0.098 0.000 0.952 133 L CB -0.257 41.804 42.059 0.004 0.000 1.240 133 L HN 0.576 nan 8.230 nan 0.000 0.486 134 Y N 4.772 125.167 120.300 0.158 0.000 2.347 134 Y HA -0.007 4.543 4.550 0.000 0.000 0.294 134 Y C 1.489 177.366 175.900 -0.038 0.000 1.117 134 Y CA 0.030 58.146 58.100 0.026 0.000 1.184 134 Y CB 0.412 38.861 38.460 -0.018 0.000 1.047 134 Y HN 0.730 nan 8.280 nan 0.000 0.546 135 c N -0.173 118.409 118.600 -0.030 0.000 2.407 135 c HA 0.389 4.959 4.570 0.000 0.000 0.366 135 c C 1.579 175.646 174.090 -0.039 0.000 1.213 135 c CA -0.749 55.506 56.329 -0.124 0.000 2.011 135 c CB 1.201 43.738 42.510 0.045 0.000 2.306 135 c HN 0.441 nan 8.230 nan 0.000 0.527 136 D N 0.165 120.549 120.400 -0.028 0.000 2.126 136 D HA -0.097 4.543 4.640 0.000 0.000 0.190 136 D C -0.024 176.155 176.300 -0.202 0.000 1.001 136 D CA 2.139 56.083 54.000 -0.093 0.000 0.841 136 D CB -0.295 40.519 40.800 0.022 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.351 120.712 120.300 0.102 0.000 2.341 137 Y HA 0.359 4.909 4.550 0.000 0.000 0.338 137 Y C 0.277 176.249 175.900 0.120 0.000 0.965 137 Y CA -0.778 57.388 58.100 0.110 0.000 1.108 137 Y CB 1.182 39.722 38.460 0.133 0.000 1.180 137 Y HN -0.237 nan 8.280 nan 0.000 0.458 138 N N 2.561 121.421 118.700 0.267 0.000 2.407 138 N HA 0.417 5.157 4.740 0.000 0.000 0.277 138 N C -1.657 174.018 175.510 0.275 0.000 0.995 138 N CA -0.494 52.747 53.050 0.319 0.000 0.903 138 N CB 3.008 41.663 38.487 0.280 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.850 122.944 119.914 0.300 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.831 175.447 176.094 0.306 0.000 1.018 139 V CA -0.580 61.862 62.300 0.237 0.000 0.842 139 V CB 1.461 33.388 31.823 0.173 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.332 128.393 119.914 0.244 0.000 2.394 140 V HA 0.567 4.687 4.120 0.000 0.000 0.282 140 V C -0.570 175.631 176.094 0.178 0.000 1.031 140 V CA -0.574 61.857 62.300 0.219 0.000 0.881 140 V CB 1.576 33.429 31.823 0.050 0.000 0.982 140 V HN 0.832 nan 8.190 nan 0.000 0.451 141 L N 8.157 129.533 121.223 0.254 0.000 2.265 141 L HA 0.546 4.886 4.340 0.000 0.000 0.288 141 L C 0.158 177.236 176.870 0.346 0.000 1.058 141 L CA 0.567 55.578 54.840 0.286 0.000 0.809 141 L CB 1.147 43.406 42.059 0.334 0.000 1.179 141 L HN 0.602 nan 8.230 nan 0.000 0.429 142 M N 3.840 123.602 119.600 0.270 0.000 2.383 142 M HA 0.385 4.865 4.480 0.000 0.000 0.325 142 M C -0.191 176.278 176.300 0.283 0.000 1.092 142 M CA -0.682 54.777 55.300 0.264 0.000 0.961 142 M CB 2.136 34.814 32.600 0.130 0.000 1.672 142 M HN 0.345 nan 8.290 nan 0.000 0.438 143 K N 2.868 123.461 120.400 0.322 0.000 2.240 143 K HA 0.231 4.551 4.320 0.000 0.000 0.271 143 K C -1.160 175.570 176.600 0.217 0.000 1.018 143 K CA -0.383 56.061 56.287 0.262 0.000 0.874 143 K CB 1.079 33.772 32.500 0.321 0.000 1.098 143 K HN 0.742 nan 8.250 nan 0.000 0.458 144 Y N 4.814 125.116 120.300 0.002 0.000 2.784 144 Y HA -0.076 4.474 4.550 0.000 0.000 0.355 144 Y C -0.756 175.119 175.900 -0.042 0.000 1.198 144 Y CA -0.314 57.773 58.100 -0.022 0.000 1.588 144 Y CB 0.302 38.733 38.460 -0.047 0.000 1.220 144 Y HN 0.428 nan 8.280 nan 0.000 0.517 145 D N 5.979 126.694 120.400 0.525 0.000 2.414 145 D HA 0.243 4.883 4.640 0.000 0.000 0.232 145 D C 0.585 177.085 176.300 0.333 0.000 1.070 145 D CA -0.088 54.120 54.000 0.347 0.000 0.839 145 D CB 1.915 42.818 40.800 0.173 0.000 1.079 145 D HN 0.749 nan 8.370 nan 0.000 0.521 146 A N 1.827 124.992 122.820 0.574 0.000 2.066 146 A HA -0.094 4.226 4.320 0.000 0.000 0.218 146 A C 1.867 179.509 177.584 0.096 0.000 1.157 146 A CA 1.145 53.377 52.037 0.325 0.000 0.670 146 A CB -0.081 19.228 19.000 0.516 0.000 0.804 146 A HN 0.464 nan 8.150 nan 0.000 0.453 147 T N -0.037 114.578 114.554 0.101 0.000 3.014 147 T HA 0.123 4.473 4.350 0.000 0.000 0.263 147 T C 1.463 176.183 174.700 0.034 0.000 1.078 147 T CA 0.756 62.889 62.100 0.054 0.000 1.135 147 T CB -0.157 68.743 68.868 0.053 0.000 0.895 147 T HN 0.373 nan 8.240 nan 0.000 0.480 148 L N 0.906 122.153 121.223 0.040 0.000 2.558 148 L HA 0.119 4.459 4.340 0.000 0.000 0.225 148 L C 2.501 179.371 176.870 -0.000 0.000 1.128 148 L CA 0.103 54.961 54.840 0.030 0.000 0.868 148 L CB -0.517 41.576 42.059 0.057 0.000 1.006 148 L HN 0.264 nan 8.230 nan 0.000 0.454 149 Q N 1.050 120.824 119.800 -0.044 0.000 2.052 149 Q HA -0.374 3.966 4.340 0.000 0.000 0.236 149 Q C 2.156 178.129 176.000 -0.046 0.000 1.074 149 Q CA 2.947 58.696 55.803 -0.090 0.000 0.921 149 Q CB -0.635 28.031 28.738 -0.119 0.000 1.038 149 Q HN 0.409 nan 8.270 nan 0.000 0.453 150 L N 1.738 122.942 121.223 -0.032 0.000 2.010 150 L HA -0.270 4.070 4.340 0.000 0.000 0.219 150 L C 2.028 178.895 176.870 -0.006 0.000 1.077 150 L CA 2.750 57.581 54.840 -0.016 0.000 0.773 150 L CB -0.899 41.155 42.059 -0.009 0.000 0.892 150 L HN 0.403 nan 8.230 nan 0.000 0.436 151 D N -0.816 119.585 120.400 0.001 0.000 2.170 151 D HA -0.293 4.347 4.640 0.000 0.000 0.193 151 D C 2.223 178.530 176.300 0.012 0.000 1.004 151 D CA 2.169 56.175 54.000 0.009 0.000 0.860 151 D CB -0.302 40.513 40.800 0.023 0.000 0.931 151 D HN 0.474 nan 8.370 nan 0.000 0.448 152 M N 0.426 120.034 119.600 0.014 0.000 2.117 152 M HA -0.132 4.348 4.480 0.000 0.000 0.262 152 M C 2.360 178.668 176.300 0.014 0.000 1.065 152 M CA 1.133 56.444 55.300 0.019 0.000 1.114 152 M CB -0.216 32.388 32.600 0.006 0.000 1.361 152 M HN -0.092 nan 8.290 nan 0.000 0.408 153 S N 0.191 115.893 115.700 0.002 0.000 2.356 153 S HA -0.108 4.362 4.470 0.000 0.000 0.223 153 S C 1.777 176.387 174.600 0.017 0.000 1.032 153 S CA 1.073 59.277 58.200 0.008 0.000 1.005 153 S CB -0.317 62.883 63.200 -0.001 0.000 0.867 153 S HN 0.418 nan 8.310 nan 0.000 0.449 154 E N 1.051 121.253 120.200 0.003 0.000 2.106 154 E HA -0.048 4.302 4.350 0.000 0.000 0.192 154 E C 2.097 178.681 176.600 -0.028 0.000 0.984 154 E CA 0.552 56.944 56.400 -0.013 0.000 0.806 154 E CB -0.482 29.200 29.700 -0.030 0.000 0.750 154 E HN 0.345 nan 8.360 nan 0.000 0.458 155 L N 0.786 121.999 121.223 -0.018 0.000 2.109 155 L HA -0.021 4.319 4.340 0.000 0.000 0.207 155 L C 2.180 179.057 176.870 0.011 0.000 1.086 155 L CA 1.667 56.489 54.840 -0.029 0.000 0.760 155 L CB -0.559 41.511 42.059 0.019 0.000 0.910 155 L HN 0.033 nan 8.230 nan 0.000 0.437 156 A N -0.772 122.074 122.820 0.043 0.000 1.877 156 A HA -0.271 4.049 4.320 0.000 0.000 0.216 156 A C 2.110 179.746 177.584 0.087 0.000 1.186 156 A CA 1.791 53.866 52.037 0.063 0.000 0.620 156 A CB -1.044 17.988 19.000 0.054 0.000 0.822 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 D N -0.303 120.157 120.400 0.100 0.000 2.190 157 D HA -0.144 4.497 4.640 0.000 0.000 0.200 157 D C 1.733 178.247 176.300 0.358 0.000 0.992 157 D CA 1.250 55.366 54.000 0.194 0.000 0.854 157 D CB -0.168 40.742 40.800 0.184 0.000 0.936 157 D HN 0.467 nan 8.370 nan 0.000 0.462 158 L N 0.050 121.379 121.223 0.177 0.000 2.102 158 L HA 0.001 4.341 4.340 0.000 0.000 0.202 158 L C 2.591 179.570 176.870 0.182 0.000 1.076 158 L CA 0.766 55.686 54.840 0.134 0.000 0.761 158 L CB -0.445 41.510 42.059 -0.173 0.000 0.921 158 L HN 0.154 nan 8.230 nan 0.000 0.444 159 I N -2.166 118.444 120.570 0.067 0.000 2.193 159 I HA -0.230 3.940 4.170 0.000 0.000 0.240 159 I C 2.238 178.400 176.117 0.074 0.000 1.084 159 I CA 1.434 62.758 61.300 0.041 0.000 1.365 159 I CB -0.495 37.515 38.000 0.017 0.000 1.064 159 I HN 0.074 nan 8.210 nan 0.000 0.410 160 L N 0.918 122.190 121.223 0.082 0.000 2.353 160 L HA -0.051 4.289 4.340 0.000 0.000 0.220 160 L C 0.475 177.364 176.870 0.033 0.000 1.133 160 L CA 1.084 55.959 54.840 0.059 0.000 0.798 160 L CB -0.897 41.195 42.059 0.056 0.000 0.922 160 L HN 0.452 nan 8.230 nan 0.000 0.445 161 N N -0.827 117.909 118.700 0.059 0.000 2.402 161 N HA 0.216 4.956 4.740 0.000 0.000 0.294 161 N C -0.646 174.802 175.510 -0.103 0.000 1.203 161 N CA -0.669 52.330 53.050 -0.085 0.000 0.838 161 N CB 1.522 39.865 38.487 -0.240 0.000 1.306 161 N HN -0.017 nan 8.380 nan 0.000 0.510 162 E N 0.948 120.996 120.200 -0.253 0.000 2.167 162 E HA 0.190 4.540 4.350 0.000 0.000 0.284 162 E C -1.472 174.936 176.600 -0.321 0.000 1.016 162 E CA -0.472 55.824 56.400 -0.173 0.000 0.817 162 E CB 0.742 30.362 29.700 -0.133 0.000 1.080 162 E HN 0.386 nan 8.360 nan 0.000 0.397 163 W N 4.040 125.318 121.300 -0.037 0.000 2.706 163 W HA 0.482 5.142 4.660 0.000 0.000 0.346 163 W C -0.943 175.557 176.519 -0.032 0.000 1.071 163 W CA -0.855 56.469 57.345 -0.034 0.000 1.206 163 W CB 1.462 30.900 29.460 -0.038 0.000 1.413 163 W HN 0.383 nan 8.180 nan 0.000 0.542 164 L N 3.591 124.966 121.223 0.253 0.000 2.376 164 L HA 0.713 5.053 4.340 0.000 0.000 0.275 164 L C -1.069 175.894 176.870 0.155 0.000 0.987 164 L CA -0.355 54.564 54.840 0.132 0.000 0.828 164 L CB 0.740 42.833 42.059 0.057 0.000 1.249 164 L HN 0.536 nan 8.230 nan 0.000 0.409 165 c N 2.942 121.597 118.600 0.092 0.000 2.889 165 c HA 0.736 5.306 4.570 0.000 0.000 0.307 165 c C -0.520 173.577 174.090 0.012 0.000 1.251 165 c CA -1.007 55.353 56.329 0.052 0.000 1.593 165 c CB 2.096 44.616 42.510 0.017 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.191 119.884 118.700 -0.012 0.000 2.405 166 N HA 0.631 5.371 4.740 0.000 0.000 0.285 166 N C -3.091 172.382 175.510 -0.062 0.000 1.262 166 N CA -0.872 52.159 53.050 -0.031 0.000 0.773 166 N CB 2.079 40.547 38.487 -0.031 0.000 1.490 166 N HN 0.452 nan 8.380 nan 0.000 0.486 167 P HA 0.407 nan 4.420 nan 0.000 0.286 167 P C -0.985 176.264 177.300 -0.086 0.000 1.261 167 P CA -0.281 62.780 63.100 -0.065 0.000 0.821 167 P CB 1.283 32.965 31.700 -0.030 0.000 1.013 168 M N 1.731 121.262 119.600 -0.115 0.000 2.383 168 M HA 0.303 4.783 4.480 0.000 0.000 0.325 168 M C -0.578 175.786 176.300 0.107 0.000 1.092 168 M CA -0.431 54.802 55.300 -0.111 0.000 0.961 168 M CB 1.738 34.073 32.600 -0.442 0.000 1.672 168 M HN 0.124 nan 8.290 nan 0.000 0.438 169 D N 3.825 124.427 120.400 0.336 0.000 2.485 169 D HA 0.288 4.928 4.640 0.000 0.000 0.229 169 D C 1.037 177.480 176.300 0.238 0.000 1.101 169 D CA -0.093 54.063 54.000 0.261 0.000 0.906 169 D CB 0.723 41.725 40.800 0.337 0.000 1.019 169 D HN 0.539 nan 8.370 nan 0.000 0.516 170 I N 0.299 120.952 120.570 0.138 0.000 2.315 170 I HA -0.303 3.867 4.170 0.000 0.000 0.251 170 I C 2.017 178.144 176.117 0.017 0.000 1.125 170 I CA 1.114 62.465 61.300 0.085 0.000 1.392 170 I CB -0.223 37.794 38.000 0.027 0.000 1.065 170 I HN 0.215 nan 8.210 nan 0.000 0.424 171 T N 1.206 115.748 114.554 -0.020 0.000 2.614 171 T HA -0.104 4.246 4.350 0.000 0.000 0.263 171 T C 1.811 176.392 174.700 -0.198 0.000 1.055 171 T CA 1.314 63.364 62.100 -0.083 0.000 1.162 171 T CB -0.286 68.539 68.868 -0.072 0.000 0.863 171 T HN 0.280 nan 8.240 nan 0.000 0.414 172 L N -0.781 120.203 121.223 -0.397 0.000 2.509 172 L HA 0.221 4.561 4.340 0.000 0.000 0.222 172 L C -0.502 175.648 176.870 -1.200 0.000 1.123 172 L CA 0.333 54.628 54.840 -0.908 0.000 0.856 172 L CB 0.095 41.273 42.059 -1.469 0.000 0.985 172 L HN 0.328 nan 8.230 nan 0.000 0.456 173 Y N -1.629 118.582 120.300 -0.148 0.000 2.358 173 Y HA 0.300 4.850 4.550 0.000 0.000 0.324 173 Y C -0.547 175.052 175.900 -0.502 0.000 1.123 173 Y CA -1.777 56.108 58.100 -0.358 0.000 1.067 173 Y CB 0.386 38.567 38.460 -0.465 0.000 1.230 173 Y HN -0.017 nan 8.280 nan 0.000 0.429 174 Y N 1.007 121.166 120.300 -0.235 0.000 2.336 174 Y HA 0.712 5.262 4.550 0.000 0.000 0.335 174 Y C -1.098 174.682 175.900 -0.201 0.000 1.046 174 Y CA -1.394 56.621 58.100 -0.141 0.000 1.198 174 Y CB 0.351 38.808 38.460 -0.005 0.000 1.182 174 Y HN 0.557 nan 8.280 nan 0.000 0.502 175 Y N 2.042 122.385 120.300 0.071 0.000 2.645 175 Y HA 0.523 5.073 4.550 0.000 0.000 0.341 175 Y C -0.232 175.779 175.900 0.185 0.000 1.234 175 Y CA -0.946 57.180 58.100 0.044 0.000 1.352 175 Y CB 1.173 39.651 38.460 0.030 0.000 1.556 175 Y HN 0.656 nan 8.280 nan 0.000 0.607 176 Q N -0.520 119.537 119.800 0.428 0.000 2.386 176 Q HA 0.413 4.753 4.340 0.000 0.000 0.274 176 Q C -2.138 173.970 176.000 0.179 0.000 1.011 176 Q CA -1.098 54.823 55.803 0.196 0.000 0.867 176 Q CB 1.660 30.430 28.738 0.053 0.000 1.409 176 Q HN 0.588 nan 8.270 nan 0.000 0.395 177 Q N 0.949 120.730 119.800 -0.032 0.000 2.230 177 Q HA 0.373 4.713 4.340 0.000 0.000 0.248 177 Q C -0.076 175.894 176.000 -0.050 0.000 0.915 177 Q CA -0.004 55.748 55.803 -0.086 0.000 0.900 177 Q CB 1.659 30.203 28.738 -0.323 0.000 1.229 177 Q HN 0.829 nan 8.270 nan 0.000 0.439 178 T N -0.290 114.251 114.554 -0.022 0.000 3.004 178 T HA 0.006 4.356 4.350 0.000 0.000 0.243 178 T C 0.068 174.751 174.700 -0.028 0.000 1.020 178 T CA 0.655 62.745 62.100 -0.016 0.000 1.145 178 T CB 0.189 69.058 68.868 0.002 0.000 0.876 178 T HN 0.699 nan 8.240 nan 0.000 0.449 179 D N 0.534 120.914 120.400 -0.033 0.000 2.714 179 D HA 0.142 4.782 4.640 0.000 0.000 0.278 179 D C 0.447 176.721 176.300 -0.044 0.000 1.102 179 D CA -0.575 53.404 54.000 -0.035 0.000 1.108 179 D CB 1.140 41.923 40.800 -0.029 0.000 1.444 179 D HN 0.266 nan 8.370 nan 0.000 0.568 180 E N -0.602 119.574 120.200 -0.041 0.000 2.510 180 E HA -0.046 4.304 4.350 0.000 0.000 0.202 180 E C 0.617 177.192 176.600 -0.042 0.000 1.072 180 E CA 0.667 57.041 56.400 -0.042 0.000 0.883 180 E CB -0.160 29.517 29.700 -0.038 0.000 0.818 180 E HN 0.433 nan 8.360 nan 0.000 0.548 181 A N 0.702 123.497 122.820 -0.042 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.310 177.895 177.584 0.001 0.000 1.221 181 A CA -0.461 51.548 52.037 -0.046 0.000 0.946 181 A CB 0.264 19.218 19.000 -0.077 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.563 120.263 118.700 -0.000 0.000 2.457 182 N HA 0.318 5.058 4.740 0.000 0.000 0.250 182 N C -0.986 174.511 175.510 -0.021 0.000 0.982 182 N CA 0.088 53.152 53.050 0.024 0.000 0.941 182 N CB 0.497 38.984 38.487 -0.000 0.000 1.120 182 N HN 0.058 nan 8.380 nan 0.000 0.505 183 K N 1.947 122.395 120.400 0.080 0.000 2.395 183 K HA 0.418 4.738 4.320 0.000 0.000 0.247 183 K C -0.834 175.825 176.600 0.099 0.000 0.973 183 K CA -0.512 55.774 56.287 -0.002 0.000 0.828 183 K CB 1.585 34.169 32.500 0.140 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.824 124.111 121.300 -0.022 0.000 2.288 184 W HA 0.428 5.088 4.660 0.000 0.000 0.325 184 W C -0.013 176.434 176.519 -0.121 0.000 1.019 184 W CA -0.958 56.344 57.345 -0.072 0.000 1.403 184 W CB -0.314 29.120 29.460 -0.043 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.357 124.931 120.570 0.006 0.000 2.297 185 I HA 0.146 4.316 4.170 0.000 0.000 0.291 185 I C 0.427 176.480 176.117 -0.107 0.000 1.033 185 I CA -0.093 61.119 61.300 -0.147 0.000 1.253 185 I CB 0.434 38.194 38.000 -0.399 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.841 123.500 115.700 -0.069 0.000 2.532 186 S HA 0.907 5.377 4.470 0.000 0.000 0.301 186 S C -0.457 174.099 174.600 -0.073 0.000 1.083 186 S CA -0.869 57.294 58.200 -0.061 0.000 1.025 186 S CB 2.400 65.587 63.200 -0.023 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.683 120.240 119.600 -0.072 0.000 2.471 187 M HA 0.786 5.266 4.480 0.000 0.000 0.284 187 M C -0.699 175.569 176.300 -0.053 0.000 1.203 187 M CA -0.317 54.941 55.300 -0.069 0.000 0.915 187 M CB 1.494 34.034 32.600 -0.100 0.000 1.734 187 M HN 1.131 nan 8.290 nan 0.000 0.485 188 G N 1.139 109.914 108.800 -0.040 0.000 2.367 188 G HA2 0.260 4.220 3.960 0.000 0.000 0.272 188 G HA3 0.260 4.220 3.960 0.000 0.000 0.272 188 G C -0.381 174.509 174.900 -0.016 0.000 1.271 188 G CA 0.027 45.110 45.100 -0.029 0.000 0.893 188 G HN 0.749 nan 8.290 nan 0.000 0.485 189 S N -0.636 115.058 115.700 -0.010 0.000 2.365 189 S HA 0.104 4.574 4.470 0.000 0.000 0.221 189 S C 1.301 175.900 174.600 -0.000 0.000 1.037 189 S CA 2.004 60.203 58.200 -0.002 0.000 1.060 189 S CB -0.319 62.880 63.200 -0.002 0.000 0.974 189 S HN 1.420 nan 8.310 nan 0.000 0.427 190 S N -0.529 115.169 115.700 -0.003 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.045 173.553 174.600 -0.004 0.000 1.161 190 S CA -0.667 57.532 58.200 -0.001 0.000 1.113 190 S CB 0.852 64.052 63.200 0.001 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.067 123.666 118.600 -0.003 0.000 2.256 191 c HA 0.685 5.255 4.570 0.000 0.000 0.333 191 c C 0.280 174.375 174.090 0.008 0.000 1.183 191 c CA 0.018 56.346 56.329 -0.002 0.000 1.692 191 c CB -0.975 41.531 42.510 -0.006 0.000 2.274 191 c HN 0.865 nan 8.230 nan 0.000 0.509 192 T N 7.018 121.577 114.554 0.008 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.369 174.346 174.700 0.025 0.000 1.040 192 T CA -0.059 62.050 62.100 0.016 0.000 0.977 192 T CB 0.327 69.199 68.868 0.007 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.448 124.047 120.570 0.048 0.000 2.339 193 I HA 0.404 4.574 4.170 0.000 0.000 0.290 193 I C 0.196 176.378 176.117 0.109 0.000 0.994 193 I CA -0.792 60.555 61.300 0.078 0.000 1.191 193 I CB 1.273 39.337 38.000 0.107 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.392 125.871 120.400 0.131 0.000 2.221 194 K HA 0.763 5.083 4.320 0.000 0.000 0.258 194 K C -1.082 175.720 176.600 0.337 0.000 0.944 194 K CA -0.765 55.645 56.287 0.204 0.000 0.823 194 K CB 3.028 35.634 32.500 0.176 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.322 121.407 119.914 0.284 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.104 174.896 176.094 -0.156 0.000 1.084 195 V CA -0.811 61.599 62.300 0.183 0.000 0.963 195 V CB 1.991 33.903 31.823 0.148 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.548 124.931 118.600 -0.362 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.760 171.115 174.090 -0.360 0.000 1.058 196 c CA -1.866 54.076 56.329 -0.645 0.000 1.368 196 c CB 1.122 42.776 42.510 -1.427 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.171 nan 4.420 nan 0.000 0.267 197 P C -0.906 176.368 177.300 -0.044 0.000 1.205 197 P CA 0.551 63.548 63.100 -0.171 0.000 0.765 197 P CB 0.731 32.301 31.700 -0.217 0.000 0.828 198 L N 3.573 124.849 121.223 0.088 0.000 2.317 198 L HA 0.367 4.707 4.340 0.000 0.000 0.281 198 L C 1.344 178.236 176.870 0.036 0.000 1.024 198 L CA -0.953 53.874 54.840 -0.022 0.000 0.810 198 L CB 1.273 43.237 42.059 -0.158 0.000 1.240 198 L HN 0.460 nan 8.230 nan 0.000 0.427 199 N N -0.028 118.669 118.700 -0.005 0.000 2.364 199 N HA 0.034 4.774 4.740 0.000 0.000 0.264 199 N C 0.560 176.090 175.510 0.033 0.000 1.263 199 N CA -0.211 52.850 53.050 0.018 0.000 0.959 199 N CB 0.677 39.164 38.487 -0.001 0.000 1.204 199 N HN 0.627 nan 8.380 nan 0.000 0.550 200 T N -2.578 112.000 114.554 0.039 0.000 3.541 200 T HA -0.004 4.346 4.350 0.000 0.000 0.255 200 T C 0.543 175.269 174.700 0.043 0.000 1.158 200 T CA 0.533 62.664 62.100 0.052 0.000 1.000 200 T CB -0.274 68.619 68.868 0.041 0.000 1.008 200 T HN 0.461 nan 8.240 nan 0.000 0.568 201 Q N -0.170 119.644 119.800 0.023 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.451 176.445 176.000 -0.011 0.000 0.803 201 Q CA 0.277 56.087 55.803 0.011 0.000 0.967 201 Q CB 0.754 29.489 28.738 -0.004 0.000 1.150 201 Q HN 0.675 nan 8.270 nan 0.000 0.482 202 T N 0.498 115.021 114.554 -0.050 0.000 4.897 202 T HA -0.160 4.190 4.350 0.000 0.000 0.293 202 T C -0.356 174.231 174.700 -0.190 0.000 1.495 202 T CA 0.397 62.381 62.100 -0.193 0.000 2.723 202 T CB -1.598 67.204 68.868 -0.109 0.000 1.638 202 T HN 0.166 nan 8.240 nan 0.000 1.013 203 L N 1.357 122.504 121.223 -0.125 0.000 2.331 203 L HA 0.812 5.152 4.340 0.000 0.000 0.275 203 L C 0.892 177.692 176.870 -0.116 0.000 1.022 203 L CA 0.121 54.899 54.840 -0.102 0.000 0.812 203 L CB 1.090 43.113 42.059 -0.060 0.000 1.257 203 L HN 0.219 nan 8.230 nan 0.000 0.435 204 G N 3.260 111.989 108.800 -0.118 0.000 2.636 204 G HA2 0.326 4.286 3.960 0.000 0.000 0.246 204 G HA3 0.326 4.286 3.960 0.000 0.000 0.246 204 G C -0.701 174.137 174.900 -0.104 0.000 1.216 204 G CA -0.268 44.747 45.100 -0.141 0.000 0.854 204 G HN 0.760 nan 8.290 nan 0.000 0.572 205 I N 0.801 121.302 120.570 -0.115 0.000 2.563 205 I HA 0.478 4.648 4.170 0.000 0.000 0.276 205 I C 0.823 176.884 176.117 -0.093 0.000 1.074 205 I CA 0.445 61.697 61.300 -0.080 0.000 1.124 205 I CB 0.456 38.423 38.000 -0.056 0.000 1.225 205 I HN 0.993 nan 8.210 nan 0.000 0.482 206 G N 4.788 113.542 108.800 -0.076 0.000 2.141 206 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 206 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 206 G C -0.095 174.753 174.900 -0.087 0.000 0.984 206 G CA -0.039 45.019 45.100 -0.069 0.000 0.660 206 G HN 1.012 nan 8.290 nan 0.000 0.525 207 c N -1.789 116.745 118.600 -0.110 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.473 173.560 174.090 -0.095 0.000 1.340 207 c CA -1.692 54.562 56.329 -0.125 0.000 1.265 207 c CB 1.191 43.521 42.510 -0.301 0.000 1.563 207 c HN 0.528 nan 8.230 nan 0.000 0.471 208 L N 2.275 123.486 121.223 -0.021 0.000 2.276 208 L HA 0.425 4.765 4.340 0.000 0.000 0.286 208 L C 1.671 178.593 176.870 0.087 0.000 1.024 208 L CA 0.032 54.882 54.840 0.017 0.000 0.826 208 L CB 1.825 43.910 42.059 0.043 0.000 1.211 208 L HN 1.018 nan 8.230 nan 0.000 0.422 209 T N -2.750 111.816 114.554 0.020 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.295 176.095 174.700 0.166 0.000 1.170 209 T CA 1.582 63.736 62.100 0.089 0.000 1.072 209 T CB -0.406 68.445 68.868 -0.028 0.000 0.863 209 T HN 0.645 nan 8.240 nan 0.000 0.562 210 T N 0.523 115.152 114.554 0.126 0.000 3.033 210 T HA 0.112 4.462 4.350 0.000 0.000 0.248 210 T C 0.357 175.096 174.700 0.065 0.000 1.040 210 T CA 0.242 62.386 62.100 0.074 0.000 1.133 210 T CB 0.065 68.954 68.868 0.036 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.902 122.367 120.400 0.108 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.053 177.402 176.300 0.082 0.000 1.088 211 D CA -0.252 53.779 54.000 0.052 0.000 0.854 211 D CB 1.463 42.289 40.800 0.044 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.638 115.072 114.554 -0.200 0.000 3.139 212 T HA -0.019 4.331 4.350 0.000 0.000 0.267 212 T C 1.493 176.129 174.700 -0.105 0.000 1.164 212 T CA 0.633 62.394 62.100 -0.564 0.000 1.075 212 T CB -0.007 68.406 68.868 -0.757 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.726 124.553 122.820 0.011 0.000 2.208 213 A HA 0.160 4.480 4.320 0.000 0.000 0.209 213 A C 2.381 180.029 177.584 0.106 0.000 1.161 213 A CA 0.987 53.048 52.037 0.040 0.000 0.782 213 A CB -0.634 18.377 19.000 0.018 0.000 0.816 213 A HN 0.675 nan 8.150 nan 0.000 0.477 214 T N -4.058 110.618 114.554 0.203 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.308 175.137 174.700 0.215 0.000 1.035 214 T CA -0.460 61.744 62.100 0.173 0.000 0.941 214 T CB -0.416 68.526 68.868 0.124 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.951 122.893 119.950 -0.013 0.000 2.472 215 F HA 0.432 4.959 4.527 0.000 0.000 0.312 215 F C 0.857 176.651 175.800 -0.010 0.000 1.256 215 F CA -0.985 57.008 58.000 -0.012 0.000 1.275 215 F CB 0.384 39.382 39.000 -0.004 0.000 1.228 215 F HN 0.063 nan 8.300 nan 0.000 0.567 216 E N 0.721 120.993 120.200 0.121 0.000 2.129 216 E HA 0.154 4.504 4.350 0.000 0.000 0.268 216 E C -0.883 175.776 176.600 0.099 0.000 0.900 216 E CA -0.563 55.875 56.400 0.064 0.000 0.755 216 E CB 1.237 30.931 29.700 -0.010 0.000 1.117 216 E HN 0.498 nan 8.360 nan 0.000 0.410 217 E N 1.926 122.178 120.200 0.086 0.000 2.290 217 E HA 0.139 4.489 4.350 0.000 0.000 0.277 217 E C 0.531 177.170 176.600 0.065 0.000 1.035 217 E CA -0.189 56.259 56.400 0.079 0.000 0.873 217 E CB 0.663 30.399 29.700 0.059 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.347 121.306 119.914 0.076 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.110 176.021 176.094 0.061 0.000 1.442 218 V CA 0.209 62.550 62.300 0.068 0.000 1.097 218 V CB 0.250 32.126 31.823 0.088 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.296 122.557 122.820 0.056 0.000 2.521 219 A HA 0.638 4.958 4.320 0.000 0.000 0.298 219 A C -0.376 177.229 177.584 0.035 0.000 1.044 219 A CA -0.014 52.049 52.037 0.043 0.000 0.911 219 A CB 0.797 19.827 19.000 0.050 0.000 1.376 219 A HN 0.228 nan 8.150 nan 0.000 0.392 220 T N 2.291 116.861 114.554 0.026 0.000 3.053 220 T HA 0.589 4.939 4.350 0.000 0.000 0.363 220 T C 0.539 175.249 174.700 0.016 0.000 1.239 220 T CA 0.737 62.849 62.100 0.021 0.000 1.071 220 T CB 0.641 69.520 68.868 0.019 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.594 125.422 122.820 0.014 0.000 2.648 221 A HA -0.119 4.201 4.320 0.000 0.000 0.297 221 A C 0.382 177.973 177.584 0.011 0.000 1.467 221 A CA 0.342 52.385 52.037 0.010 0.000 0.731 221 A CB -1.356 17.650 19.000 0.010 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.302 119.904 120.200 0.009 0.000 2.254 222 E HA 0.426 4.776 4.350 0.000 0.000 0.261 222 E C 0.846 177.446 176.600 -0.000 0.000 1.051 222 E CA -0.675 55.729 56.400 0.007 0.000 0.902 222 E CB 0.703 30.406 29.700 0.005 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.201 120.198 120.400 -0.002 0.000 2.352 223 K HA 0.165 4.485 4.320 0.000 0.000 0.194 223 K C -0.078 176.503 176.600 -0.032 0.000 1.038 223 K CA 0.077 56.358 56.287 -0.009 0.000 1.023 223 K CB 0.454 32.958 32.500 0.006 0.000 0.840 223 K HN 0.145 nan 8.250 nan 0.000 0.519 224 L N 0.218 121.420 121.223 -0.036 0.000 2.588 224 L HA 0.349 4.689 4.340 0.000 0.000 0.263 224 L C -1.999 174.841 176.870 -0.050 0.000 0.935 224 L CA -0.589 54.212 54.840 -0.064 0.000 0.891 224 L CB 2.267 44.276 42.059 -0.083 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.310 126.189 119.914 -0.058 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.492 175.575 176.094 -0.045 0.000 1.071 225 V CA -0.331 61.949 62.300 -0.033 0.000 0.894 225 V CB 2.092 33.916 31.823 0.002 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.295 124.840 120.570 -0.042 0.000 2.347 226 I HA 0.319 4.489 4.170 0.000 0.000 0.283 226 I C 0.308 176.429 176.117 0.006 0.000 1.058 226 I CA -0.089 61.182 61.300 -0.048 0.000 1.202 226 I CB 1.498 39.456 38.000 -0.070 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.475 118.062 114.554 0.055 0.000 2.889 227 T HA 0.203 4.553 4.350 0.000 0.000 0.291 227 T C -0.318 174.338 174.700 -0.073 0.000 0.995 227 T CA -0.514 61.624 62.100 0.063 0.000 1.092 227 T CB 1.586 70.590 68.868 0.227 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.012 122.351 120.400 -0.102 0.000 2.757 228 D HA 0.463 5.103 4.640 0.000 0.000 0.249 228 D C -0.957 175.238 176.300 -0.176 0.000 1.168 228 D CA -0.450 53.437 54.000 -0.188 0.000 0.870 228 D CB 1.914 42.657 40.800 -0.095 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.632 121.378 119.914 -0.281 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.513 176.565 176.094 -0.070 0.000 1.104 229 V CA -1.112 61.129 62.300 -0.098 0.000 1.006 229 V CB 1.773 33.624 31.823 0.048 0.000 1.058 229 V HN 0.400 nan 8.190 nan 0.000 0.440 230 V N 2.341 122.281 119.914 0.044 0.000 2.506 230 V HA -0.036 4.084 4.120 0.000 0.000 0.296 230 V C 0.520 176.599 176.094 -0.026 0.000 1.004 230 V CA 0.404 62.715 62.300 0.018 0.000 1.150 230 V CB -0.643 31.216 31.823 0.060 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.634 125.000 120.400 -0.056 0.000 2.525 231 D HA 0.193 4.833 4.640 0.000 0.000 0.235 231 D C 1.161 177.436 176.300 -0.040 0.000 1.137 231 D CA 1.620 55.578 54.000 -0.069 0.000 0.868 231 D CB 1.015 41.782 40.800 -0.056 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.092 109.865 108.800 -0.045 0.000 2.212 232 G HA2 -0.164 3.796 3.960 0.000 0.000 0.255 232 G HA3 -0.164 3.796 3.960 0.000 0.000 0.255 232 G C -0.202 174.698 174.900 -0.001 0.000 1.062 232 G CA 0.001 45.091 45.100 -0.016 0.000 0.815 232 G HN 0.461 nan 8.290 nan 0.000 0.497 233 V N 0.289 120.182 119.914 -0.036 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.126 175.926 176.094 -0.070 0.000 1.084 233 V CA -1.601 60.710 62.300 0.017 0.000 0.905 233 V CB 1.924 33.833 31.823 0.143 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.352 121.147 118.700 0.157 0.000 2.530 234 N HA 0.440 5.180 4.740 0.000 0.000 0.277 234 N C -0.715 175.109 175.510 0.524 0.000 1.168 234 N CA -0.088 53.155 53.050 0.322 0.000 0.979 234 N CB 0.783 39.677 38.487 0.678 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.121 119.231 119.070 0.471 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.453 175.063 175.328 0.313 0.000 1.074 235 H CA -0.812 55.432 56.048 0.328 0.000 1.226 235 H CB 2.460 32.467 29.762 0.409 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.134 123.680 120.400 0.244 0.000 2.297 236 K HA 0.185 4.505 4.320 0.000 0.000 0.286 236 K C -0.965 175.832 176.600 0.329 0.000 1.053 236 K CA -0.576 55.861 56.287 0.250 0.000 0.940 236 K CB 0.772 33.379 32.500 0.178 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.425 124.812 121.223 0.274 0.000 2.334 237 L HA 0.318 4.658 4.340 0.000 0.000 0.275 237 L C -0.977 176.001 176.870 0.181 0.000 1.036 237 L CA 0.034 55.008 54.840 0.223 0.000 0.807 237 L CB 1.648 43.733 42.059 0.044 0.000 1.231 237 L HN 0.629 nan 8.230 nan 0.000 0.438 238 D N 3.147 123.636 120.400 0.149 0.000 2.378 238 D HA 0.414 5.054 4.640 0.000 0.000 0.265 238 D C -1.199 175.099 176.300 -0.003 0.000 1.229 238 D CA -0.231 53.766 54.000 -0.004 0.000 0.914 238 D CB 0.841 41.516 40.800 -0.209 0.000 1.140 238 D HN 0.247 nan 8.370 nan 0.000 0.516 239 V N 1.476 121.385 119.914 -0.008 0.000 3.109 239 V HA 0.471 4.591 4.120 0.000 0.000 0.317 239 V C 1.217 177.295 176.094 -0.026 0.000 1.074 239 V CA -0.710 61.585 62.300 -0.010 0.000 1.033 239 V CB 1.716 33.529 31.823 -0.017 0.000 1.111 239 V HN 0.652 nan 8.190 nan 0.000 0.458 240 T N -2.449 112.092 114.554 -0.021 0.000 3.540 240 T HA 0.063 4.413 4.350 0.000 0.000 0.269 240 T C 1.269 175.955 174.700 -0.023 0.000 1.481 240 T CA 0.166 62.251 62.100 -0.025 0.000 1.224 240 T CB -0.580 68.276 68.868 -0.020 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.534 114.005 114.554 -0.025 0.000 2.882 241 T HA -0.244 4.106 4.350 0.000 0.000 0.268 241 T C 2.137 176.825 174.700 -0.020 0.000 1.104 241 T CA 1.165 63.251 62.100 -0.023 0.000 1.118 241 T CB -0.635 68.221 68.868 -0.022 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.012 124.820 122.820 -0.020 0.000 1.858 242 A HA -0.049 4.271 4.320 0.000 0.000 0.216 242 A C 2.703 180.278 177.584 -0.014 0.000 1.190 242 A CA 2.348 54.375 52.037 -0.016 0.000 0.617 242 A CB -1.234 17.757 19.000 -0.017 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.196 109.349 114.554 -0.014 0.000 3.040 243 T HA 0.293 4.643 4.350 0.000 0.000 0.250 243 T C 0.316 175.007 174.700 -0.016 0.000 1.058 243 T CA 0.270 62.362 62.100 -0.013 0.000 0.988 243 T CB -0.620 68.243 68.868 -0.009 0.000 0.993 243 T HN 0.322 nan 8.240 nan 0.000 0.519 244 c N 0.894 119.483 118.600 -0.019 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.079 173.993 174.090 -0.030 0.000 1.214 244 c CA -0.489 55.826 56.329 -0.024 0.000 1.721 244 c CB 1.899 44.397 42.510 -0.021 0.000 2.275 244 c HN 0.454 nan 8.230 nan 0.000 0.491 245 T N 2.274 116.804 114.554 -0.039 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.036 173.628 174.700 -0.061 0.000 0.993 245 T CA -0.071 62.001 62.100 -0.047 0.000 0.975 245 T CB 0.901 69.740 68.868 -0.047 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.910 125.435 120.570 -0.074 0.000 2.433 246 I HA 0.668 4.838 4.170 0.000 0.000 0.292 246 I C -0.643 175.392 176.117 -0.137 0.000 1.001 246 I CA -0.932 60.308 61.300 -0.100 0.000 1.119 246 I CB 0.825 38.758 38.000 -0.112 0.000 1.289 246 I HN 0.632 nan 8.210 nan 0.000 0.438 247 R N 4.928 125.352 120.500 -0.127 0.000 2.750 247 R HA 0.381 4.721 4.340 0.000 0.000 0.281 247 R C -1.148 175.091 176.300 -0.102 0.000 0.972 247 R CA -0.887 55.134 56.100 -0.132 0.000 0.912 247 R CB 1.344 31.587 30.300 -0.094 0.000 1.187 247 R HN 0.603 nan 8.270 nan 0.000 0.464 248 N N 2.273 120.898 118.700 -0.124 0.000 2.439 248 N HA 0.170 4.910 4.740 0.000 0.000 0.243 248 N C -1.014 174.540 175.510 0.073 0.000 1.088 248 N CA -0.478 52.572 53.050 0.001 0.000 0.940 248 N CB 0.602 39.012 38.487 -0.127 0.000 1.180 248 N HN 0.494 nan 8.380 nan 0.000 0.505 249 c N 3.084 121.772 118.600 0.148 0.000 2.376 249 c HA 0.468 5.038 4.570 0.000 0.000 0.335 249 c C 0.077 174.344 174.090 0.294 0.000 1.229 249 c CA -1.063 55.400 56.329 0.223 0.000 1.867 249 c CB 1.042 43.706 42.510 0.257 0.000 2.319 249 c HN 0.529 nan 8.230 nan 0.000 0.515 250 K N 2.182 122.721 120.400 0.232 0.000 2.235 250 K HA 0.368 4.688 4.320 0.000 0.000 0.266 250 K C -0.168 176.446 176.600 0.023 0.000 0.980 250 K CA -0.367 55.991 56.287 0.118 0.000 0.849 250 K CB 2.172 34.700 32.500 0.047 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 2.353 122.639 120.400 -0.190 0.000 2.627 251 K HA 0.451 4.771 4.320 0.000 0.000 0.269 251 K C 0.071 176.423 176.600 -0.414 0.000 1.029 251 K CA -0.322 55.585 56.287 -0.633 0.000 1.026 251 K CB 0.488 32.463 32.500 -0.874 0.000 1.350 251 K HN 0.429 nan 8.250 nan 0.000 0.506 252 L N -2.143 118.799 121.223 -0.468 0.000 1.996 252 L HA 0.137 4.477 4.340 0.000 0.000 0.314 252 L C -0.618 176.104 176.870 -0.247 0.000 0.529 252 L CA 0.887 55.562 54.840 -0.275 0.000 1.203 252 L CB -0.835 41.109 42.059 -0.191 0.000 1.681 252 L HN 0.825 nan 8.230 nan 0.000 0.332 253 G N 1.682 110.373 108.800 -0.181 0.000 2.497 253 G HA2 0.352 4.312 3.960 0.000 0.000 0.228 253 G HA3 0.352 4.312 3.960 0.000 0.000 0.228 253 G C -2.717 172.082 174.900 -0.169 0.000 1.190 253 G CA 0.352 45.367 45.100 -0.140 0.000 0.857 253 G HN 0.445 nan 8.290 nan 0.000 0.526 254 P HA 0.421 nan 4.420 nan 0.000 0.307 254 P C -0.497 176.765 177.300 -0.063 0.000 1.307 254 P CA -0.953 62.088 63.100 -0.098 0.000 0.814 254 P CB 1.146 32.801 31.700 -0.075 0.000 1.311 255 R N 1.409 121.888 120.500 -0.036 0.000 2.343 255 R HA 0.210 4.550 4.340 0.000 0.000 0.320 255 R C -0.106 176.191 176.300 -0.006 0.000 0.956 255 R CA -0.301 55.788 56.100 -0.019 0.000 0.836 255 R CB 0.952 31.252 30.300 -0.000 0.000 1.151 255 R HN 0.435 nan 8.270 nan 0.000 0.450 256 E N 2.558 122.748 120.200 -0.018 0.000 2.303 256 E HA 0.081 4.431 4.350 0.000 0.000 0.211 256 E C 0.041 176.633 176.600 -0.012 0.000 1.223 256 E CA 0.034 56.430 56.400 -0.007 0.000 1.344 256 E CB 0.102 29.788 29.700 -0.022 0.000 1.299 256 E HN 0.456 nan 8.360 nan 0.000 0.441 257 N N -0.747 117.959 118.700 0.010 0.000 2.936 257 N HA 0.051 4.791 4.740 0.000 0.000 0.165 257 N C 0.453 176.024 175.510 0.102 0.000 1.621 257 N CA -0.359 52.709 53.050 0.029 0.000 1.214 257 N CB 0.018 38.487 38.487 -0.030 0.000 0.959 257 N HN -0.110 nan 8.380 nan 0.000 0.573 258 V N 1.680 121.646 119.914 0.088 0.000 3.221 258 V HA 0.079 4.199 4.120 0.000 0.000 0.253 258 V C 0.439 176.599 176.094 0.111 0.000 1.630 258 V CA 1.034 63.397 62.300 0.106 0.000 1.549 258 V CB -0.149 31.720 31.823 0.078 0.000 1.018 258 V HN 0.762 nan 8.190 nan 0.000 0.534 259 A N 3.187 126.080 122.820 0.121 0.000 3.044 259 A HA 0.533 4.853 4.320 0.000 0.000 0.289 259 A C -0.848 176.801 177.584 0.107 0.000 1.236 259 A CA -0.486 51.618 52.037 0.110 0.000 0.871 259 A CB 0.595 19.668 19.000 0.123 0.000 1.424 259 A HN 0.757 nan 8.150 nan 0.000 0.564 260 V N 2.799 122.769 119.914 0.093 0.000 2.475 260 V HA -0.007 4.113 4.120 0.000 0.000 0.292 260 V C 0.368 176.515 176.094 0.088 0.000 1.003 260 V CA 1.089 63.444 62.300 0.092 0.000 1.120 260 V CB -0.318 31.552 31.823 0.079 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.755 126.386 120.570 0.102 0.000 2.321 261 I HA 0.300 4.470 4.170 0.000 0.000 0.291 261 I C 0.083 176.260 176.117 0.100 0.000 0.998 261 I CA -0.484 60.871 61.300 0.092 0.000 1.227 261 I CB 1.270 39.327 38.000 0.095 0.000 1.368 261 I HN 0.507 nan 8.210 nan 0.000 0.466 262 Q N 6.123 125.972 119.800 0.083 0.000 2.296 262 Q HA 0.398 4.738 4.340 0.000 0.000 0.257 262 Q C -0.622 175.431 176.000 0.089 0.000 0.942 262 Q CA -0.495 55.362 55.803 0.089 0.000 0.939 262 Q CB 2.212 30.992 28.738 0.069 0.000 1.198 262 Q HN 0.411 nan 8.270 nan 0.000 0.429 263 V N 0.732 120.709 119.914 0.105 0.000 2.435 263 V HA 0.808 4.928 4.120 0.000 0.000 0.290 263 V C 0.762 176.919 176.094 0.105 0.000 1.030 263 V CA -0.143 62.206 62.300 0.081 0.000 0.881 263 V CB 0.795 32.630 31.823 0.020 0.000 0.983 263 V HN 0.968 nan 8.190 nan 0.000 0.445 264 G N 2.711 111.566 108.800 0.091 0.000 2.855 264 G HA2 0.364 4.324 3.960 0.000 0.000 0.352 264 G HA3 0.364 4.324 3.960 0.000 0.000 0.352 264 G C 0.513 175.544 174.900 0.217 0.000 1.415 264 G CA -0.132 45.014 45.100 0.077 0.000 0.871 264 G HN 2.476 nan 8.290 nan 0.000 0.543 265 G N -1.415 107.493 108.800 0.180 0.000 2.754 265 G HA2 0.323 4.283 3.960 0.000 0.000 0.241 265 G HA3 0.323 4.283 3.960 0.000 0.000 0.241 265 G C 0.874 175.874 174.900 0.166 0.000 1.281 265 G CA 1.646 46.946 45.100 0.333 0.000 0.971 265 G HN 2.724 nan 8.290 nan 0.000 0.569 266 S N -0.137 115.666 115.700 0.172 0.000 2.539 266 S HA 0.280 4.750 4.470 0.000 0.000 0.176 266 S C 0.504 175.147 174.600 0.071 0.000 0.829 266 S CA 1.125 59.381 58.200 0.093 0.000 0.990 266 S CB -0.004 63.243 63.200 0.078 0.000 1.717 266 S HN 1.036 nan 8.310 nan 0.000 0.519 267 D N 1.329 121.774 120.400 0.075 0.000 2.472 267 D HA -0.130 4.510 4.640 0.000 0.000 0.210 267 D C 0.555 176.848 176.300 -0.012 0.000 0.997 267 D CA 0.919 54.934 54.000 0.025 0.000 0.987 267 D CB -0.342 40.483 40.800 0.041 0.000 0.856 267 D HN 0.493 nan 8.370 nan 0.000 0.477 268 V N 1.133 121.045 119.914 -0.003 0.000 2.617 268 V HA 0.079 4.199 4.120 0.000 0.000 0.304 268 V C 0.784 176.860 176.094 -0.030 0.000 1.040 268 V CA 0.447 62.741 62.300 -0.010 0.000 1.149 268 V CB 0.630 32.453 31.823 -0.002 0.000 0.914 268 V HN 0.059 nan 8.190 nan 0.000 0.487 269 L N 3.240 124.448 121.223 -0.026 0.000 2.540 269 L HA 0.534 4.874 4.340 0.000 0.000 0.256 269 L C -0.982 175.878 176.870 -0.018 0.000 1.001 269 L CA -0.922 53.897 54.840 -0.035 0.000 0.843 269 L CB 2.436 44.462 42.059 -0.055 0.000 1.436 269 L HN 0.390 nan 8.230 nan 0.000 0.410 270 D N 1.261 121.651 120.400 -0.016 0.000 2.312 270 D HA 0.386 5.026 4.640 0.000 0.000 0.252 270 D C 0.380 176.680 176.300 0.000 0.000 1.150 270 D CA 0.189 54.185 54.000 -0.007 0.000 0.870 270 D CB 1.763 42.559 40.800 -0.007 0.000 1.153 270 D HN 0.351 nan 8.370 nan 0.000 0.457 271 I N 1.701 122.275 120.570 0.007 0.000 3.927 271 I HA -0.001 4.169 4.170 0.000 0.000 0.332 271 I C 0.594 176.725 176.117 0.023 0.000 1.485 271 I CA 0.029 61.341 61.300 0.019 0.000 1.131 271 I CB 0.323 38.339 38.000 0.026 0.000 1.092 271 I HN 0.220 nan 8.210 nan 0.000 0.410 272 T N -1.874 112.688 114.554 0.013 0.000 2.943 272 T HA 0.592 4.942 4.350 0.000 0.000 0.284 272 T C 1.029 175.736 174.700 0.012 0.000 1.015 272 T CA -0.418 61.689 62.100 0.011 0.000 1.042 272 T CB 2.683 71.550 68.868 -0.001 0.000 1.055 272 T HN 0.064 nan 8.240 nan 0.000 0.500 273 A N 0.725 123.553 122.820 0.013 0.000 2.072 273 A HA 0.150 4.470 4.320 0.000 0.000 0.216 273 A C 1.196 178.778 177.584 -0.004 0.000 1.156 273 A CA 0.612 52.653 52.037 0.007 0.000 0.701 273 A CB -0.640 18.364 19.000 0.007 0.000 0.816 273 A HN 0.962 nan 8.150 nan 0.000 0.458 274 D N -0.777 119.619 120.400 -0.006 0.000 2.469 274 D HA 0.276 4.916 4.640 0.000 0.000 0.278 274 D C -2.173 174.122 176.300 -0.008 0.000 1.231 274 D CA -0.858 53.136 54.000 -0.010 0.000 1.075 274 D CB 0.330 41.122 40.800 -0.014 0.000 1.121 274 D HN 0.104 nan 8.370 nan 0.000 0.571 275 P HA 0.143 nan 4.420 nan 0.000 0.308 275 P C 0.829 178.125 177.300 -0.007 0.000 1.311 275 P CA 0.544 63.640 63.100 -0.007 0.000 1.044 275 P CB 0.736 32.432 31.700 -0.006 0.000 1.561 276 T N -3.682 110.867 114.554 -0.008 0.000 2.976 276 T HA 0.091 4.441 4.350 0.000 0.000 0.257 276 T C 0.996 175.691 174.700 -0.008 0.000 1.051 276 T CA 0.988 63.083 62.100 -0.008 0.000 1.141 276 T CB -0.878 67.984 68.868 -0.010 0.000 0.881 276 T HN -0.098 nan 8.240 nan 0.000 0.461 277 T N 1.838 116.387 114.554 -0.009 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.906 173.790 174.700 -0.008 0.000 1.014 277 T CA -0.470 61.624 62.100 -0.010 0.000 1.051 277 T CB 1.390 70.250 68.868 -0.013 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.201 127.016 122.820 -0.007 0.000 2.457 278 A HA 0.684 5.004 4.320 0.000 0.000 0.283 278 A C -2.794 174.787 177.584 -0.005 0.000 1.166 278 A CA -1.263 50.771 52.037 -0.005 0.000 0.740 278 A CB 0.759 19.757 19.000 -0.004 0.000 1.181 278 A HN 0.567 nan 8.150 nan 0.000 0.446 279 P HA 0.536 nan 4.420 nan 0.000 0.303 279 P C -1.400 175.900 177.300 -0.001 0.000 1.350 279 P CA -0.372 62.725 63.100 -0.006 0.000 0.880 279 P CB 1.701 33.394 31.700 -0.012 0.000 1.018 280 Q N 1.903 121.704 119.800 0.000 0.000 2.394 280 Q HA 0.363 4.703 4.340 0.000 0.000 0.259 280 Q C 0.141 176.144 176.000 0.005 0.000 1.021 280 Q CA -0.089 55.717 55.803 0.004 0.000 0.805 280 Q CB 1.848 30.589 28.738 0.004 0.000 1.226 280 Q HN 0.579 nan 8.270 nan 0.000 0.476 281 T N -1.727 112.833 114.554 0.009 0.000 2.948 281 T HA 0.405 4.755 4.350 0.000 0.000 0.285 281 T C 0.945 175.656 174.700 0.019 0.000 1.019 281 T CA -0.723 61.384 62.100 0.011 0.000 1.013 281 T CB 1.475 70.349 68.868 0.010 0.000 1.117 281 T HN 0.397 nan 8.240 nan 0.000 0.533 282 E N 0.201 120.415 120.200 0.022 0.000 2.152 282 E HA -0.075 4.275 4.350 0.000 0.000 0.192 282 E C 1.562 178.186 176.600 0.040 0.000 0.983 282 E CA 0.437 56.855 56.400 0.029 0.000 0.818 282 E CB 0.040 29.760 29.700 0.032 0.000 0.758 282 E HN 0.452 nan 8.360 nan 0.000 0.467 283 R N 0.674 121.200 120.500 0.043 0.000 2.535 283 R HA 0.141 4.481 4.340 0.000 0.000 0.233 283 R C 0.524 176.857 176.300 0.054 0.000 1.202 283 R CA 0.206 56.340 56.100 0.057 0.000 1.205 283 R CB -0.578 29.756 30.300 0.056 0.000 1.153 283 R HN 0.162 nan 8.270 nan 0.000 0.512 284 M N 2.054 121.681 119.600 0.045 0.000 1.949 284 M HA 0.293 4.773 4.480 0.000 0.000 0.234 284 M C -0.895 175.428 176.300 0.038 0.000 0.855 284 M CA -0.376 54.949 55.300 0.042 0.000 0.800 284 M CB 0.951 33.570 32.600 0.032 0.000 1.697 284 M HN 0.109 nan 8.290 nan 0.000 0.357 285 M N 1.319 120.947 119.600 0.046 0.000 2.494 285 M HA 0.669 5.149 4.480 0.000 0.000 0.300 285 M C -0.899 175.425 176.300 0.039 0.000 1.189 285 M CA -0.614 54.708 55.300 0.037 0.000 0.982 285 M CB 1.818 34.442 32.600 0.040 0.000 1.534 285 M HN 0.607 nan 8.290 nan 0.000 0.488 286 R N 1.629 122.146 120.500 0.029 0.000 2.604 286 R HA 0.729 5.069 4.340 0.000 0.000 0.281 286 R C -2.271 174.045 176.300 0.027 0.000 1.020 286 R CA -0.531 55.591 56.100 0.035 0.000 0.899 286 R CB 1.965 32.286 30.300 0.034 0.000 1.205 286 R HN 0.993 nan 8.270 nan 0.000 0.450 287 I N 2.690 123.281 120.570 0.035 0.000 2.569 287 I HA 0.244 4.414 4.170 0.000 0.000 0.296 287 I C -0.543 175.596 176.117 0.036 0.000 1.028 287 I CA -1.232 60.084 61.300 0.026 0.000 1.082 287 I CB 2.152 40.163 38.000 0.019 0.000 1.264 287 I HN 0.568 nan 8.210 nan 0.000 0.429 288 N N 6.302 125.020 118.700 0.029 0.000 2.411 288 N HA 0.026 4.766 4.740 0.000 0.000 0.259 288 N C -0.650 174.886 175.510 0.043 0.000 1.103 288 N CA -0.327 52.751 53.050 0.047 0.000 0.954 288 N CB 0.953 39.459 38.487 0.032 0.000 1.085 288 N HN 0.511 nan 8.380 nan 0.000 0.485 289 W N 6.134 127.359 121.300 -0.124 0.000 2.223 289 W HA 0.096 4.756 4.660 0.000 0.000 0.334 289 W C -0.210 176.225 176.519 -0.141 0.000 1.334 289 W CA 0.155 57.385 57.345 -0.191 0.000 1.246 289 W CB 0.592 29.908 29.460 -0.240 0.000 1.184 289 W HN 0.664 nan 8.180 nan 0.000 0.563 290 K N 3.914 123.756 120.400 -0.929 0.000 2.720 290 K HA 0.303 4.623 4.320 0.000 0.000 0.231 290 K C -0.214 175.675 176.600 -1.186 0.000 1.638 290 K CA -0.394 55.477 56.287 -0.694 0.000 0.935 290 K CB 0.553 32.865 32.500 -0.313 0.000 1.982 290 K HN 0.078 nan 8.250 nan 0.000 0.400 291 K N 0.230 120.040 120.400 -0.983 0.000 2.482 291 K HA 0.194 4.514 4.320 0.000 0.000 0.257 291 K C 0.149 176.334 176.600 -0.691 0.000 0.969 291 K CA -0.537 55.265 56.287 -0.807 0.000 0.842 291 K CB 1.429 33.778 32.500 -0.253 0.000 1.359 291 K HN 0.218 nan 8.250 nan 0.000 0.441 292 W N -0.145 120.884 121.300 -0.453 0.000 2.388 292 W HA -0.094 4.566 4.660 0.000 0.000 0.294 292 W C 1.618 178.144 176.519 0.011 0.000 1.212 292 W CA 0.380 57.604 57.345 -0.202 0.000 1.271 292 W CB -0.031 29.364 29.460 -0.110 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.345 121.790 121.300 0.241 0.000 2.338 293 W HA -0.294 4.366 4.660 -0.000 0.000 0.304 293 W C 2.668 179.446 176.519 0.431 0.000 1.212 293 W CA 1.857 59.390 57.345 0.314 0.000 1.264 293 W CB -0.690 28.905 29.460 0.226 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.263 120.296 119.800 0.388 0.000 2.084 294 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 294 Q C 1.885 178.011 176.000 0.211 0.000 0.978 294 Q CA 2.490 58.428 55.803 0.225 0.000 0.844 294 Q CB -0.711 28.015 28.738 -0.019 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.274 120.236 119.914 0.081 0.000 2.252 295 V HA -0.273 3.847 4.120 0.000 0.000 0.249 295 V C 2.022 178.157 176.094 0.068 0.000 1.056 295 V CA 2.189 64.489 62.300 0.001 0.000 1.022 295 V CB -0.797 30.946 31.823 -0.133 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.278 118.770 119.950 0.163 0.000 2.134 296 F HA -0.175 4.352 4.527 0.000 0.000 0.299 296 F C 2.312 178.141 175.800 0.047 0.000 1.097 296 F CA 1.885 59.932 58.000 0.078 0.000 1.264 296 F CB -0.746 38.208 39.000 -0.077 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.238 120.707 120.300 0.282 0.000 2.128 297 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 297 Y C 2.670 178.623 175.900 0.088 0.000 1.154 297 Y CA 2.067 60.267 58.100 0.167 0.000 1.149 297 Y CB -1.247 37.312 38.460 0.164 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.691 114.023 114.554 0.267 0.000 2.708 298 T HA -0.181 4.169 4.350 0.000 0.000 0.266 298 T C 2.124 176.971 174.700 0.244 0.000 1.037 298 T CA 1.553 63.799 62.100 0.244 0.000 1.146 298 T CB -0.753 68.261 68.868 0.244 0.000 0.865 298 T HN 0.097 nan 8.240 nan 0.000 0.435 299 V N 1.143 121.164 119.914 0.179 0.000 2.332 299 V HA -0.166 3.954 4.120 0.000 0.000 0.248 299 V C 2.606 178.802 176.094 0.171 0.000 1.055 299 V CA 1.423 63.829 62.300 0.176 0.000 1.038 299 V CB -0.663 31.235 31.823 0.126 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.081 119.847 119.914 0.023 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.395 178.482 176.094 -0.012 0.000 1.039 300 V CA 2.170 64.370 62.300 -0.166 0.000 1.016 300 V CB -0.630 30.881 31.823 -0.521 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.995 119.375 120.400 -0.051 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.762 176.841 176.300 -0.369 0.000 0.972 301 D CA 1.303 55.181 54.000 -0.203 0.000 0.887 301 D CB -0.012 40.602 40.800 -0.310 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.230 119.152 120.300 0.137 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.621 177.621 175.900 0.167 0.000 1.103 302 Y CA -0.552 57.633 58.100 0.142 0.000 1.126 302 Y CB 0.699 39.224 38.460 0.110 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.298 119.808 119.914 0.320 0.000 2.287 303 V HA -0.353 3.767 4.120 0.000 0.000 0.248 303 V C 1.822 178.094 176.094 0.296 0.000 1.053 303 V CA 2.185 64.661 62.300 0.293 0.000 1.027 303 V CB -0.314 31.713 31.823 0.339 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.059 118.866 118.700 0.376 0.000 2.188 304 N HA -0.149 4.591 4.740 0.000 0.000 0.184 304 N C 1.950 177.581 175.510 0.201 0.000 1.018 304 N CA 1.161 54.395 53.050 0.306 0.000 0.858 304 N CB -0.349 38.337 38.487 0.330 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.972 120.912 119.800 0.233 0.000 2.084 305 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 305 Q C 2.333 178.416 176.000 0.138 0.000 0.978 305 Q CA 0.792 56.703 55.803 0.180 0.000 0.844 305 Q CB -0.318 28.547 28.738 0.211 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.260 120.927 120.570 0.161 0.000 2.252 306 I HA -0.229 3.941 4.170 0.000 0.000 0.245 306 I C 2.108 178.301 176.117 0.127 0.000 1.102 306 I CA 0.605 61.985 61.300 0.132 0.000 1.385 306 I CB -0.242 37.844 38.000 0.145 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.613 121.252 120.570 0.115 0.000 2.252 307 I HA -0.292 3.878 4.170 0.000 0.000 0.245 307 I C 2.567 178.750 176.117 0.110 0.000 1.102 307 I CA 1.552 62.894 61.300 0.070 0.000 1.385 307 I CB -1.163 36.810 38.000 -0.045 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.866 120.719 119.800 0.088 0.000 2.226 308 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 308 Q C 1.996 178.051 176.000 0.092 0.000 0.975 308 Q CA 1.589 57.440 55.803 0.080 0.000 0.866 308 Q CB 0.069 28.846 28.738 0.064 0.000 0.915 308 Q HN 0.492 nan 8.270 nan 0.000 0.440 309 A N 0.311 123.189 122.820 0.098 0.000 2.235 309 A HA 0.013 4.333 4.320 0.000 0.000 0.208 309 A C 1.424 179.068 177.584 0.101 0.000 1.172 309 A CA 0.699 52.787 52.037 0.086 0.000 0.786 309 A CB -0.282 18.763 19.000 0.075 0.000 0.804 309 A HN 0.609 nan 8.150 nan 0.000 0.479 310 M N -4.039 115.651 119.600 0.149 0.000 2.314 310 M HA 0.620 5.100 4.480 0.000 0.000 0.206 310 M C 0.364 176.765 176.300 0.168 0.000 1.539 310 M CA 0.237 55.639 55.300 0.170 0.000 1.845 310 M CB 0.309 33.066 32.600 0.262 0.000 1.080 310 M HN 0.247 nan 8.290 nan 0.000 0.885 311 S N 1.519 117.382 115.700 0.271 0.000 2.818 311 S HA -0.035 4.435 4.470 0.000 0.000 0.848 311 S C -0.734 173.871 174.600 0.009 0.000 0.793 311 S CA -0.175 58.158 58.200 0.221 0.000 1.537 311 S CB -0.784 62.523 63.200 0.179 0.000 1.099 311 S HN 0.657 nan 8.310 nan 0.000 0.425 312 K N 2.959 123.277 120.400 -0.137 0.000 2.396 312 K HA -0.211 4.109 4.320 0.000 0.000 0.248 312 K C 1.036 177.578 176.600 -0.097 0.000 1.076 312 K CA 1.385 57.561 56.287 -0.185 0.000 1.162 312 K CB -0.105 32.319 32.500 -0.126 0.000 0.743 312 K HN 0.710 nan 8.250 nan 0.000 0.490 313 R N 1.473 121.905 120.500 -0.114 0.000 2.697 313 R HA -0.053 4.287 4.340 0.000 0.000 0.265 313 R C 0.550 176.815 176.300 -0.058 0.000 1.009 313 R CA 0.541 56.593 56.100 -0.079 0.000 1.099 313 R CB 0.611 30.860 30.300 -0.085 0.000 0.965 313 R HN 0.498 nan 8.270 nan 0.000 0.428 314 S N 1.380 117.051 115.700 -0.047 0.000 2.578 314 S HA 0.039 4.509 4.470 0.000 0.000 0.228 314 S C 0.590 175.168 174.600 -0.037 0.000 1.022 314 S CA -0.564 57.613 58.200 -0.039 0.000 0.967 314 S CB 0.099 63.280 63.200 -0.033 0.000 0.914 314 S HN 0.627 nan 8.310 nan 0.000 0.515 315 R N 1.923 122.399 120.500 -0.040 0.000 2.523 315 R HA 0.003 4.343 4.340 0.000 0.000 0.281 315 R C -0.215 176.066 176.300 -0.030 0.000 0.969 315 R CA 0.603 56.682 56.100 -0.035 0.000 1.093 315 R CB 0.112 30.391 30.300 -0.035 0.000 0.917 315 R HN 0.200 nan 8.270 nan 0.000 0.408 316 S N 5.692 121.376 115.700 -0.026 0.000 2.979 316 S HA 0.139 4.609 4.470 0.000 0.000 0.210 316 S C -0.348 174.241 174.600 -0.018 0.000 1.364 316 S CA -0.751 57.435 58.200 -0.022 0.000 1.208 316 S CB -0.151 63.037 63.200 -0.021 0.000 1.167 316 S HN 0.506 nan 8.310 nan 0.000 0.519 317 L N 3.298 124.509 121.223 -0.019 0.000 2.433 317 L HA 0.359 4.699 4.340 0.000 0.000 0.275 317 L C 0.915 177.777 176.870 -0.012 0.000 1.128 317 L CA 0.320 55.152 54.840 -0.014 0.000 0.875 317 L CB 0.273 42.325 42.059 -0.013 0.000 1.171 317 L HN 0.328 nan 8.230 nan 0.000 0.463 318 N N 1.739 120.434 118.700 -0.009 0.000 2.585 318 N HA -0.141 4.599 4.740 0.000 0.000 0.188 318 N C 1.547 177.052 175.510 -0.008 0.000 1.102 318 N CA 1.072 54.117 53.050 -0.008 0.000 0.920 318 N CB 0.023 38.506 38.487 -0.007 0.000 0.963 318 N HN 0.833 nan 8.380 nan 0.000 0.447 319 S N -0.214 115.482 115.700 -0.007 0.000 2.414 319 S HA 0.174 4.644 4.470 0.000 0.000 0.227 319 S C 1.292 175.887 174.600 -0.009 0.000 1.022 319 S CA 0.150 58.346 58.200 -0.007 0.000 0.958 319 S CB -0.152 63.045 63.200 -0.005 0.000 0.797 319 S HN 0.320 nan 8.310 nan 0.000 0.493 320 A N 0.000 122.813 122.820 -0.012 0.000 2.254 320 A HA 0.000 4.320 4.320 0.000 0.000 0.244 320 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 320 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 320 A HN 0.000 nan 8.150 nan 0.000 0.486