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_Q 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 QAMSK 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 0.000 177.296 177.300 -0.006 0.000 1.155 58 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 58 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 59 I N 1.148 121.715 120.570 -0.005 0.000 2.385 59 I HA 0.240 4.410 4.170 0.000 0.000 0.294 59 I C 0.789 176.903 176.117 -0.005 0.000 0.988 59 I CA -0.401 60.896 61.300 -0.005 0.000 1.265 59 I CB 1.632 39.630 38.000 -0.004 0.000 1.388 59 I HN 0.333 nan 8.210 nan 0.000 0.480 60 T N 4.536 119.086 114.554 -0.006 0.000 2.923 60 T HA -0.014 4.336 4.350 0.000 0.000 0.304 60 T C 1.114 175.810 174.700 -0.006 0.000 1.044 60 T CA 0.307 62.403 62.100 -0.007 0.000 1.141 60 T CB 0.585 69.448 68.868 -0.008 0.000 1.023 60 T HN 0.951 nan 8.240 nan 0.000 0.533 61 G N 1.705 110.502 108.800 -0.005 0.000 3.233 61 G HA2 0.197 4.157 3.960 0.000 0.000 0.234 61 G HA3 0.197 4.157 3.960 0.000 0.000 0.234 61 G C 0.601 175.498 174.900 -0.006 0.000 1.137 61 G CA -0.290 44.808 45.100 -0.004 0.000 0.763 61 G HN 0.809 nan 8.290 nan 0.000 0.549 62 S N -0.172 115.523 115.700 -0.010 0.000 2.549 62 S HA 0.246 4.716 4.470 0.000 0.000 0.286 62 S C 0.437 175.025 174.600 -0.019 0.000 1.314 62 S CA -0.363 57.829 58.200 -0.013 0.000 1.062 62 S CB 1.245 64.435 63.200 -0.016 0.000 0.865 62 S HN 0.033 nan 8.310 nan 0.000 0.498 63 M N 3.208 122.797 119.600 -0.019 0.000 3.586 63 M HA 0.187 4.667 4.480 0.000 0.000 0.225 63 M C 0.923 177.193 176.300 -0.051 0.000 1.428 63 M CA -0.381 54.904 55.300 -0.025 0.000 1.613 63 M CB -0.888 31.707 32.600 -0.008 0.000 1.063 63 M HN 0.867 nan 8.290 nan 0.000 0.593 64 D N 1.296 121.656 120.400 -0.066 0.000 2.178 64 D HA -0.171 4.469 4.640 0.000 0.000 0.201 64 D C 0.764 176.977 176.300 -0.144 0.000 0.980 64 D CA 2.157 56.105 54.000 -0.086 0.000 0.842 64 D CB 0.303 41.055 40.800 -0.080 0.000 0.948 64 D HN 0.764 nan 8.370 nan 0.000 0.472 65 T N -4.512 109.929 114.554 -0.188 0.000 5.383 65 T HA -0.208 4.142 4.350 0.000 0.000 0.279 65 T C 0.214 174.464 174.700 -0.751 0.000 1.930 65 T CA 0.798 62.686 62.100 -0.353 0.000 3.248 65 T CB -2.652 66.081 68.868 -0.227 0.000 1.367 65 T HN 0.481 nan 8.240 nan 0.000 1.030 66 A N 0.858 123.373 122.820 -0.507 0.000 2.320 66 A HA 0.663 4.983 4.320 0.000 0.000 0.287 66 A C -0.135 177.184 177.584 -0.442 0.000 1.181 66 A CA -0.759 50.998 52.037 -0.466 0.000 0.831 66 A CB 0.236 19.115 19.000 -0.201 0.000 1.102 66 A HN 0.614 nan 8.150 nan 0.000 0.513 67 Y N 1.571 121.872 120.300 0.000 0.000 2.353 67 Y HA 0.467 5.017 4.550 0.000 0.000 0.340 67 Y C 0.865 176.763 175.900 -0.002 0.000 0.972 67 Y CA -0.544 57.556 58.100 -0.000 0.000 1.157 67 Y CB 1.453 39.914 38.460 0.002 0.000 1.157 67 Y HN 0.729 nan 8.280 nan 0.000 0.495 68 A N 4.072 126.964 122.820 0.121 0.000 2.906 68 A HA 0.116 4.436 4.320 0.000 0.000 0.289 68 A C 0.038 177.659 177.584 0.061 0.000 1.675 68 A CA -0.894 51.180 52.037 0.062 0.000 1.372 68 A CB -1.548 17.474 19.000 0.037 0.000 1.091 68 A HN 0.841 nan 8.150 nan 0.000 0.579 69 N N 1.610 120.347 118.700 0.061 0.000 2.374 69 N HA 0.195 4.935 4.740 0.000 0.000 0.241 69 N C 0.599 176.117 175.510 0.014 0.000 1.262 69 N CA 0.692 53.768 53.050 0.044 0.000 0.880 69 N CB 0.502 39.017 38.487 0.046 0.000 1.105 69 N HN 0.779 nan 8.380 nan 0.000 0.438 70 S N 0.782 116.485 115.700 0.005 0.000 4.156 70 S HA -0.340 4.130 4.470 0.000 0.000 0.621 70 S C 0.697 175.270 174.600 -0.045 0.000 1.870 70 S CA 3.122 61.312 58.200 -0.017 0.000 4.247 70 S CB -1.864 61.322 63.200 -0.024 0.000 0.203 70 S HN 1.567 nan 8.310 nan 0.000 0.460 71 T N -0.174 114.329 114.554 -0.086 0.000 7.588 71 T HA -0.148 4.202 4.350 0.000 0.000 0.297 71 T C 1.002 175.560 174.700 -0.237 0.000 2.109 71 T CA 1.086 63.119 62.100 -0.112 0.000 3.585 71 T CB -1.391 67.435 68.868 -0.070 0.000 1.200 71 T HN 0.719 nan 8.240 nan 0.000 0.450 72 Q N 0.947 120.556 119.800 -0.318 0.000 2.364 72 Q HA 0.037 4.377 4.340 0.000 0.000 0.207 72 Q C 1.911 177.234 176.000 -1.128 0.000 0.970 72 Q CA 1.250 56.603 55.803 -0.750 0.000 0.888 72 Q CB -0.053 28.333 28.738 -0.588 0.000 0.951 72 Q HN 0.617 nan 8.270 nan 0.000 0.469 73 E N 0.686 120.598 120.200 -0.480 0.000 2.489 73 E HA -0.091 4.259 4.350 0.000 0.000 0.193 73 E C 0.784 177.261 176.600 -0.204 0.000 1.057 73 E CA 0.143 56.395 56.400 -0.248 0.000 0.866 73 E CB 0.371 30.038 29.700 -0.056 0.000 0.916 73 E HN 0.395 nan 8.360 nan 0.000 0.500 74 E N -1.005 119.039 120.200 -0.260 0.000 2.330 74 E HA 0.020 4.370 4.350 0.000 0.000 0.200 74 E C 1.596 178.074 176.600 -0.204 0.000 0.922 74 E CA 0.537 56.839 56.400 -0.162 0.000 0.935 74 E CB 0.495 30.132 29.700 -0.106 0.000 0.917 74 E HN 0.074 nan 8.360 nan 0.000 0.491 75 T N 0.894 115.239 114.554 -0.348 0.000 2.904 75 T HA -0.029 4.321 4.350 0.000 0.000 0.267 75 T C 1.501 175.881 174.700 -0.533 0.000 1.059 75 T CA 0.776 62.661 62.100 -0.357 0.000 1.137 75 T CB -0.238 68.386 68.868 -0.406 0.000 0.879 75 T HN 0.130 nan 8.240 nan 0.000 0.467 76 F N 1.022 120.626 119.950 -0.577 0.000 2.134 76 F HA -0.014 4.513 4.527 0.000 0.000 0.299 76 F C 2.144 177.656 175.800 -0.480 0.000 1.097 76 F CA 0.525 58.044 58.000 -0.803 0.000 1.264 76 F CB -0.413 38.253 39.000 -0.556 0.000 1.001 76 F HN 0.085 nan 8.300 nan 0.000 0.479 77 L N -0.821 120.339 121.223 -0.105 0.000 2.068 77 L HA -0.101 4.239 4.340 0.000 0.000 0.204 77 L C 2.036 178.877 176.870 -0.047 0.000 1.076 77 L CA 1.332 56.138 54.840 -0.058 0.000 0.753 77 L CB -0.803 41.236 42.059 -0.034 0.000 0.910 77 L HN 0.031 nan 8.230 nan 0.000 0.439 78 T N -1.396 113.125 114.554 -0.055 0.000 3.060 78 T HA 0.133 4.483 4.350 0.000 0.000 0.249 78 T C 0.653 175.382 174.700 0.048 0.000 1.079 78 T CA 0.079 62.178 62.100 -0.001 0.000 1.013 78 T CB 0.323 69.193 68.868 0.003 0.000 0.975 78 T HN 0.059 nan 8.240 nan 0.000 0.518 79 S N 1.477 117.207 115.700 0.049 0.000 2.607 79 S HA 0.588 5.058 4.470 0.000 0.000 0.303 79 S C 0.006 174.832 174.600 0.378 0.000 1.086 79 S CA -0.923 57.419 58.200 0.238 0.000 0.995 79 S CB 1.759 65.246 63.200 0.477 0.000 1.084 79 S HN 0.438 nan 8.310 nan 0.000 0.507 80 T N 0.260 115.065 114.554 0.418 0.000 2.867 80 T HA 0.686 5.036 4.350 0.000 0.000 0.282 80 T C -0.769 174.170 174.700 0.399 0.000 1.000 80 T CA -0.723 61.602 62.100 0.375 0.000 1.042 80 T CB 0.911 69.909 68.868 0.216 0.000 0.973 80 T HN 0.299 nan 8.240 nan 0.000 0.465 81 L N 2.263 123.567 121.223 0.135 0.000 2.325 81 L HA 0.648 4.988 4.340 0.000 0.000 0.281 81 L C -1.180 175.606 176.870 -0.139 0.000 1.004 81 L CA -0.768 53.987 54.840 -0.142 0.000 0.823 81 L CB 1.003 42.542 42.059 -0.867 0.000 1.236 81 L HN 0.973 nan 8.230 nan 0.000 0.415 82 c N 6.004 124.602 118.600 -0.003 0.000 2.301 82 c HA 0.543 5.113 4.570 0.000 0.000 0.323 82 c C -0.051 174.000 174.090 -0.065 0.000 1.265 82 c CA -1.004 55.309 56.329 -0.028 0.000 1.503 82 c CB 0.488 43.079 42.510 0.135 0.000 2.195 82 c HN 0.671 nan 8.230 nan 0.000 0.477 83 L N 4.213 125.298 121.223 -0.230 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.920 175.918 176.870 -0.054 0.000 1.044 83 L CA -0.302 54.526 54.840 -0.021 0.000 0.807 83 L CB 0.562 42.649 42.059 0.047 0.000 1.192 83 L HN 0.614 nan 8.230 nan 0.000 0.425 84 Y N 3.467 123.904 120.300 0.228 0.000 2.331 84 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 84 Y C -0.120 175.929 175.900 0.248 0.000 0.992 84 Y CA -0.687 57.507 58.100 0.157 0.000 1.121 84 Y CB 1.151 39.677 38.460 0.110 0.000 1.184 84 Y HN 0.392 nan 8.280 nan 0.000 0.469 85 Y N 1.892 122.338 120.300 0.242 0.000 2.638 85 Y HA 0.831 5.381 4.550 -0.000 0.000 0.339 85 Y C -3.294 172.161 175.900 -0.742 0.000 1.084 85 Y CA -3.642 54.434 58.100 -0.039 0.000 1.068 85 Y CB 1.139 39.615 38.460 0.027 0.000 1.294 85 Y HN 0.234 nan 8.280 nan 0.000 0.480 86 P HA 0.181 nan 4.420 nan 0.000 0.282 86 P C -0.035 177.018 177.300 -0.413 0.000 1.259 86 P CA -0.195 62.300 63.100 -1.009 0.000 0.826 86 P CB 2.146 33.524 31.700 -0.537 0.000 1.064 87 T N 0.861 115.238 114.554 -0.295 0.000 2.622 87 T HA -0.195 4.155 4.350 0.000 0.000 0.266 87 T C 1.608 176.193 174.700 -0.192 0.000 1.047 87 T CA 2.166 64.174 62.100 -0.152 0.000 1.159 87 T CB -0.814 68.003 68.868 -0.085 0.000 0.863 87 T HN 0.596 nan 8.240 nan 0.000 0.422 88 E N 2.033 122.142 120.200 -0.152 0.000 2.169 88 E HA -0.247 4.103 4.350 0.000 0.000 0.202 88 E C 2.410 178.815 176.600 -0.325 0.000 1.016 88 E CA 1.287 57.621 56.400 -0.110 0.000 0.817 88 E CB -0.544 29.184 29.700 0.046 0.000 0.736 88 E HN 0.545 nan 8.360 nan 0.000 0.462 89 A N 1.991 124.370 122.820 -0.735 0.000 1.851 89 A HA -0.101 4.219 4.320 0.000 0.000 0.216 89 A C 2.567 179.480 177.584 -1.118 0.000 1.195 89 A CA 2.225 53.208 52.037 -1.756 0.000 0.622 89 A CB -0.943 16.855 19.000 -2.004 0.000 0.831 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -1.292 121.023 122.820 -0.841 0.000 1.898 90 A HA -0.045 4.275 4.320 0.000 0.000 0.216 90 A C 2.281 179.493 177.584 -0.620 0.000 1.181 90 A CA 2.224 53.685 52.037 -0.958 0.000 0.620 90 A CB -1.323 17.388 19.000 -0.480 0.000 0.819 90 A HN 0.450 nan 8.150 nan 0.000 0.442 91 T N -0.305 114.039 114.554 -0.350 0.000 2.759 91 T HA -0.186 4.164 4.350 0.000 0.000 0.269 91 T C 1.782 176.381 174.700 -0.168 0.000 1.042 91 T CA 1.609 63.591 62.100 -0.197 0.000 1.140 91 T CB -0.246 68.561 68.868 -0.102 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.314 120.413 120.200 -0.169 0.000 2.268 92 E HA -0.046 4.304 4.350 0.000 0.000 0.195 92 E C 1.959 178.517 176.600 -0.070 0.000 0.995 92 E CA 0.557 56.940 56.400 -0.028 0.000 0.836 92 E CB -0.157 29.648 29.700 0.175 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.637 121.020 120.570 -0.311 0.000 2.500 93 I HA -0.150 4.020 4.170 0.000 0.000 0.252 93 I C 0.807 176.899 176.117 -0.040 0.000 1.142 93 I CA 0.382 61.489 61.300 -0.321 0.000 1.451 93 I CB -0.060 37.294 38.000 -1.076 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.406 120.027 118.700 -0.132 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.521 175.011 175.510 0.036 0.000 1.097 94 N CA 0.757 53.787 53.050 -0.033 0.000 0.710 94 N CB -0.907 37.587 38.487 0.011 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.103 119.338 120.400 0.068 0.000 2.457 95 D HA 0.323 4.963 4.640 0.000 0.000 0.240 95 D C 0.485 176.893 176.300 0.180 0.000 1.041 95 D CA -0.516 53.574 54.000 0.149 0.000 0.861 95 D CB 0.669 41.630 40.800 0.268 0.000 1.394 95 D HN 0.064 nan 8.370 nan 0.000 0.473 96 N N 0.254 119.016 118.700 0.103 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.705 176.217 175.510 0.004 0.000 1.078 96 N CA 0.379 53.463 53.050 0.056 0.000 0.902 96 N CB 0.388 38.884 38.487 0.015 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.535 115.183 115.700 0.031 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.397 175.953 174.600 -0.074 0.000 1.031 97 S CA -0.958 57.205 58.200 -0.062 0.000 1.014 97 S CB -0.712 62.470 63.200 -0.031 0.000 0.918 97 S HN 0.444 nan 8.310 nan 0.000 0.519 98 W N 3.173 124.370 121.300 -0.172 0.000 2.358 98 W HA -0.017 4.643 4.660 -0.000 0.000 0.303 98 W C 0.909 177.128 176.519 -0.499 0.000 1.208 98 W CA 0.966 58.166 57.345 -0.241 0.000 1.274 98 W CB -0.882 28.313 29.460 -0.442 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.608 120.011 120.400 -1.661 0.000 2.103 99 K HA -0.218 4.102 4.320 0.000 0.000 0.207 99 K C 1.719 177.713 176.600 -1.009 0.000 1.048 99 K CA 2.015 57.116 56.287 -1.976 0.000 0.930 99 K CB -0.567 30.804 32.500 -1.882 0.000 0.716 99 K HN 0.044 nan 8.250 nan 0.000 0.444 100 D N 0.776 120.827 120.400 -0.582 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.664 177.863 176.300 -0.168 0.000 0.985 100 D CA 1.534 55.361 54.000 -0.287 0.000 0.826 100 D CB -0.155 40.527 40.800 -0.196 0.000 0.978 100 D HN 0.023 nan 8.370 nan 0.000 0.456 101 T N 0.943 115.424 114.554 -0.122 0.000 2.635 101 T HA -0.146 4.204 4.350 0.000 0.000 0.267 101 T C 2.138 176.807 174.700 -0.051 0.000 1.040 101 T CA 1.190 63.271 62.100 -0.032 0.000 1.156 101 T CB -0.485 68.429 68.868 0.076 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.900 122.061 121.223 -0.103 0.000 2.127 102 L HA -0.130 4.210 4.340 0.000 0.000 0.211 102 L C 2.819 179.675 176.870 -0.023 0.000 1.089 102 L CA 0.983 55.741 54.840 -0.137 0.000 0.757 102 L CB -0.602 41.369 42.059 -0.147 0.000 0.899 102 L HN 0.267 nan 8.230 nan 0.000 0.434 103 S N -0.893 114.855 115.700 0.080 0.000 2.383 103 S HA -0.159 4.311 4.470 0.000 0.000 0.227 103 S C 1.935 176.640 174.600 0.175 0.000 1.026 103 S CA 0.905 59.250 58.200 0.242 0.000 0.981 103 S CB -0.096 63.190 63.200 0.143 0.000 0.818 103 S HN 0.430 nan 8.310 nan 0.000 0.472 104 Q N 0.963 120.804 119.800 0.069 0.000 2.119 104 Q HA 0.106 4.446 4.340 0.000 0.000 0.201 104 Q C 2.210 178.244 176.000 0.057 0.000 0.972 104 Q CA 0.813 56.650 55.803 0.057 0.000 0.847 104 Q CB -0.600 28.150 28.738 0.020 0.000 0.903 104 Q HN 0.494 nan 8.270 nan 0.000 0.433 105 L N -0.596 120.631 121.223 0.007 0.000 2.191 105 L HA -0.101 4.239 4.340 0.000 0.000 0.212 105 L C 2.117 178.986 176.870 -0.002 0.000 1.103 105 L CA 0.812 55.628 54.840 -0.041 0.000 0.769 105 L CB -0.373 41.597 42.059 -0.148 0.000 0.908 105 L HN 0.133 nan 8.230 nan 0.000 0.438 106 F N -0.323 119.646 119.950 0.033 0.000 2.502 106 F HA -0.134 4.393 4.527 0.000 0.000 0.298 106 F C 2.139 177.990 175.800 0.086 0.000 1.111 106 F CA 0.230 58.255 58.000 0.041 0.000 1.445 106 F CB 0.127 39.142 39.000 0.024 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.993 120.375 121.223 0.240 0.000 2.093 107 L HA -0.210 4.130 4.340 0.000 0.000 0.208 107 L C 2.563 179.479 176.870 0.078 0.000 1.085 107 L CA 1.408 56.333 54.840 0.141 0.000 0.755 107 L CB -1.161 40.952 42.059 0.089 0.000 0.904 107 L HN 0.110 nan 8.230 nan 0.000 0.435 108 T N -0.120 114.478 114.554 0.074 0.000 2.635 108 T HA -0.207 4.143 4.350 0.000 0.000 0.267 108 T C 1.868 176.576 174.700 0.014 0.000 1.040 108 T CA 1.467 63.586 62.100 0.032 0.000 1.156 108 T CB -0.000 68.883 68.868 0.026 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.487 120.934 120.400 0.078 0.000 2.574 109 K HA 0.102 4.422 4.320 0.000 0.000 0.193 109 K C 1.361 177.847 176.600 -0.191 0.000 1.035 109 K CA 0.765 57.093 56.287 0.067 0.000 0.982 109 K CB -0.321 32.331 32.500 0.254 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.771 109.446 108.800 -0.207 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 -0.964 173.583 174.900 -0.588 0.000 1.027 110 G CA -0.500 44.235 45.100 -0.610 0.000 0.717 110 G HN 0.153 nan 8.290 nan 0.000 0.501 111 W N 1.445 122.612 121.300 -0.223 0.000 2.362 111 W HA 0.544 5.204 4.660 0.000 0.000 0.316 111 W C -1.679 174.816 176.519 -0.040 0.000 1.024 111 W CA -2.650 54.627 57.345 -0.114 0.000 1.270 111 W CB 1.413 30.760 29.460 -0.188 0.000 1.273 111 W HN 0.027 nan 8.180 nan 0.000 0.424 112 P HA -0.108 nan 4.420 nan 0.000 0.266 112 P C 1.109 178.484 177.300 0.124 0.000 1.186 112 P CA 0.884 64.038 63.100 0.091 0.000 0.767 112 P CB 1.074 32.808 31.700 0.057 0.000 0.820 113 T N 0.942 115.555 114.554 0.098 0.000 2.527 113 T HA -0.264 4.086 4.350 0.000 0.000 0.258 113 T C 2.008 176.769 174.700 0.102 0.000 1.175 113 T CA 1.858 64.016 62.100 0.097 0.000 1.168 113 T CB -1.923 66.985 68.868 0.066 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.199 109.052 108.800 0.089 0.000 2.807 114 G HA2 0.043 4.003 3.960 0.000 0.000 0.207 114 G HA3 0.043 4.003 3.960 0.000 0.000 0.207 114 G C 1.579 176.549 174.900 0.116 0.000 1.151 114 G CA 0.840 45.996 45.100 0.093 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.839 114.943 115.700 0.138 0.000 2.362 115 S HA 0.063 4.533 4.470 0.000 0.000 0.221 115 S C 1.110 175.787 174.600 0.128 0.000 1.032 115 S CA 0.219 58.528 58.200 0.181 0.000 0.973 115 S CB 0.010 63.391 63.200 0.302 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.020 121.949 119.914 0.024 0.000 2.465 116 V HA 0.397 4.517 4.120 0.000 0.000 0.279 116 V C -0.590 175.465 176.094 -0.064 0.000 1.045 116 V CA -0.586 61.611 62.300 -0.171 0.000 0.938 116 V CB 0.800 32.349 31.823 -0.456 0.000 0.986 116 V HN 0.487 nan 8.190 nan 0.000 0.467 117 Y N 4.682 124.814 120.300 -0.281 0.000 2.409 117 Y HA 0.652 5.202 4.550 0.000 0.000 0.339 117 Y C -0.857 174.810 175.900 -0.388 0.000 1.033 117 Y CA -1.100 56.886 58.100 -0.190 0.000 1.094 117 Y CB 1.732 40.108 38.460 -0.139 0.000 1.210 117 Y HN 0.529 nan 8.280 nan 0.000 0.456 118 F N 5.001 124.549 119.950 -0.670 0.000 2.366 118 F HA 0.383 4.910 4.527 0.000 0.000 0.366 118 F C -0.439 175.115 175.800 -0.410 0.000 1.096 118 F CA -0.925 56.879 58.000 -0.327 0.000 1.060 118 F CB 1.095 39.939 39.000 -0.260 0.000 1.282 118 F HN 0.240 nan 8.300 nan 0.000 0.450 119 K N 2.735 123.003 120.400 -0.221 0.000 2.213 119 K HA 0.334 4.654 4.320 0.000 0.000 0.270 119 K C -0.545 175.780 176.600 -0.458 0.000 1.002 119 K CA -0.260 55.909 56.287 -0.196 0.000 0.868 119 K CB 0.726 33.122 32.500 -0.172 0.000 1.093 119 K HN 0.532 nan 8.250 nan 0.000 0.454 120 E N 4.752 124.743 120.200 -0.347 0.000 1.993 120 E HA 0.084 4.434 4.350 0.000 0.000 0.271 120 E C -0.973 175.571 176.600 -0.092 0.000 1.008 120 E CA -0.678 55.468 56.400 -0.424 0.000 0.814 120 E CB 0.048 29.639 29.700 -0.181 0.000 1.098 120 E HN 0.538 nan 8.360 nan 0.000 0.407 121 Y N 0.159 120.413 120.300 -0.076 0.000 2.316 121 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 121 Y C 1.293 177.223 175.900 0.050 0.000 1.083 121 Y CA -0.779 57.369 58.100 0.079 0.000 1.206 121 Y CB 0.786 39.322 38.460 0.127 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.437 113.202 114.554 0.141 0.000 3.100 122 T HA 0.117 4.467 4.350 0.000 0.000 0.253 122 T C -0.267 174.514 174.700 0.136 0.000 1.118 122 T CA 0.432 62.551 62.100 0.032 0.000 1.058 122 T CB -0.411 68.487 68.868 0.049 0.000 0.953 122 T HN 0.827 nan 8.240 nan 0.000 0.515 123 D N -0.519 120.092 120.400 0.353 0.000 2.609 123 D HA 0.282 4.922 4.640 0.000 0.000 0.239 123 D C 0.672 177.240 176.300 0.448 0.000 1.229 123 D CA -1.097 53.111 54.000 0.347 0.000 0.808 123 D CB 0.613 41.532 40.800 0.198 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.621 121.377 120.570 0.311 0.000 2.394 124 I HA -0.168 4.002 4.170 0.000 0.000 0.251 124 I C 2.396 178.606 176.117 0.155 0.000 1.136 124 I CA 1.469 62.874 61.300 0.175 0.000 1.425 124 I CB -0.260 37.818 38.000 0.131 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.425 125 A N -0.194 122.707 122.820 0.135 0.000 1.872 125 A HA -0.196 4.124 4.320 0.000 0.000 0.214 125 A C 2.500 180.133 177.584 0.081 0.000 1.187 125 A CA 2.021 54.108 52.037 0.084 0.000 0.614 125 A CB -0.706 18.337 19.000 0.071 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.411 114.371 115.700 0.136 0.000 2.368 126 S HA -0.137 4.333 4.470 0.000 0.000 0.224 126 S C 1.791 176.469 174.600 0.130 0.000 1.029 126 S CA 1.474 59.750 58.200 0.125 0.000 0.988 126 S CB -0.546 62.749 63.200 0.157 0.000 0.838 126 S HN 0.590 nan 8.310 nan 0.000 0.462 127 F N 3.256 123.230 119.950 0.040 0.000 2.161 127 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 127 F C 2.327 178.066 175.800 -0.101 0.000 1.089 127 F CA 1.904 59.880 58.000 -0.040 0.000 1.282 127 F CB -0.841 37.986 39.000 -0.288 0.000 1.010 127 F HN 0.351 nan 8.300 nan 0.000 0.485 128 S N -0.910 114.657 115.700 -0.222 0.000 2.595 128 S HA -0.038 4.432 4.470 0.000 0.000 0.235 128 S C 1.621 176.061 174.600 -0.267 0.000 0.974 128 S CA 0.817 58.822 58.200 -0.324 0.000 0.942 128 S CB -1.001 62.123 63.200 -0.126 0.000 0.766 128 S HN 0.221 nan 8.310 nan 0.000 0.536 129 V N 1.848 121.641 119.914 -0.202 0.000 2.398 129 V HA 0.031 4.151 4.120 0.000 0.000 0.236 129 V C 1.899 177.893 176.094 -0.167 0.000 1.054 129 V CA 1.432 63.642 62.300 -0.149 0.000 1.060 129 V CB -0.471 31.304 31.823 -0.080 0.000 0.707 129 V HN 0.391 nan 8.190 nan 0.000 0.480 130 D N -0.824 119.489 120.400 -0.146 0.000 2.354 130 D HA 0.108 4.748 4.640 0.000 0.000 0.209 130 D C -1.875 174.319 176.300 -0.177 0.000 1.015 130 D CA -0.376 53.545 54.000 -0.132 0.000 0.867 130 D CB -1.159 39.593 40.800 -0.080 0.000 0.933 130 D HN 0.341 nan 8.370 nan 0.000 0.520 131 P HA -0.198 nan 4.420 nan 0.000 0.017 131 P C -0.599 176.562 177.300 -0.232 0.000 0.517 131 P CA 0.589 63.470 63.100 -0.365 0.000 1.032 131 P CB -1.052 30.352 31.700 -0.493 0.000 1.895 132 Q N 1.010 120.712 119.800 -0.163 0.000 3.181 132 Q HA 0.162 4.502 4.340 0.000 0.000 0.293 132 Q C 0.532 176.417 176.000 -0.191 0.000 1.406 132 Q CA -0.538 55.146 55.803 -0.198 0.000 1.026 132 Q CB 0.150 28.743 28.738 -0.242 0.000 1.630 132 Q HN 0.495 nan 8.270 nan 0.000 0.553 133 L N 1.491 122.650 121.223 -0.107 0.000 2.776 133 L HA -0.210 4.130 4.340 0.000 0.000 0.283 133 L C 0.758 177.656 176.870 0.046 0.000 1.194 133 L CA 0.525 55.384 54.840 0.032 0.000 0.947 133 L CB -0.198 41.849 42.059 -0.020 0.000 1.255 133 L HN 0.520 nan 8.230 nan 0.000 0.481 134 Y N 2.502 122.909 120.300 0.178 0.000 2.347 134 Y HA -0.041 4.509 4.550 -0.000 0.000 0.294 134 Y C 1.628 177.546 175.900 0.030 0.000 1.117 134 Y CA 0.410 58.539 58.100 0.050 0.000 1.184 134 Y CB 0.311 38.734 38.460 -0.062 0.000 1.047 134 Y HN 0.757 nan 8.280 nan 0.000 0.546 135 c N -1.048 117.702 118.600 0.249 0.000 2.407 135 c HA 0.363 4.933 4.570 0.000 0.000 0.366 135 c C 1.506 175.677 174.090 0.135 0.000 1.213 135 c CA -1.141 55.293 56.329 0.175 0.000 2.011 135 c CB 1.211 43.830 42.510 0.182 0.000 2.306 135 c HN 0.347 nan 8.230 nan 0.000 0.527 136 D N 0.165 120.636 120.400 0.118 0.000 2.126 136 D HA -0.097 4.543 4.640 0.000 0.000 0.190 136 D C -0.025 176.188 176.300 -0.146 0.000 1.001 136 D CA 2.139 56.136 54.000 -0.005 0.000 0.841 136 D CB -0.294 40.558 40.800 0.087 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.350 120.735 120.300 0.143 0.000 2.341 137 Y HA 0.359 4.909 4.550 -0.000 0.000 0.338 137 Y C 0.274 176.259 175.900 0.141 0.000 0.965 137 Y CA -0.779 57.403 58.100 0.135 0.000 1.108 137 Y CB 1.183 39.732 38.460 0.150 0.000 1.180 137 Y HN -0.238 nan 8.280 nan 0.000 0.458 138 N N 2.560 121.433 118.700 0.288 0.000 2.407 138 N HA 0.416 5.156 4.740 0.000 0.000 0.277 138 N C -1.657 174.026 175.510 0.288 0.000 0.995 138 N CA -0.494 52.759 53.050 0.338 0.000 0.903 138 N CB 3.010 41.679 38.487 0.305 0.000 1.218 138 N HN 0.434 nan 8.380 nan 0.000 0.487 139 V N 2.857 122.957 119.914 0.309 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.828 175.453 176.094 0.312 0.000 1.018 139 V CA -0.580 61.865 62.300 0.242 0.000 0.842 139 V CB 1.458 33.384 31.823 0.173 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.333 128.398 119.914 0.252 0.000 2.394 140 V HA 0.566 4.686 4.120 0.000 0.000 0.282 140 V C -0.570 175.634 176.094 0.183 0.000 1.031 140 V CA -0.575 61.862 62.300 0.228 0.000 0.881 140 V CB 1.578 33.439 31.823 0.063 0.000 0.982 140 V HN 0.831 nan 8.190 nan 0.000 0.451 141 L N 8.198 129.575 121.223 0.257 0.000 2.265 141 L HA 0.553 4.893 4.340 0.000 0.000 0.288 141 L C 0.135 177.214 176.870 0.348 0.000 1.058 141 L CA 0.558 55.570 54.840 0.286 0.000 0.809 141 L CB 1.140 43.397 42.059 0.330 0.000 1.179 141 L HN 0.604 nan 8.230 nan 0.000 0.429 142 M N 4.042 123.806 119.600 0.272 0.000 2.311 142 M HA 0.391 4.871 4.480 0.000 0.000 0.325 142 M C -0.237 176.231 176.300 0.279 0.000 1.061 142 M CA -0.655 54.807 55.300 0.269 0.000 0.957 142 M CB 2.198 34.878 32.600 0.134 0.000 1.646 142 M HN 0.349 nan 8.290 nan 0.000 0.434 143 K N 2.983 123.578 120.400 0.324 0.000 2.213 143 K HA 0.257 4.577 4.320 0.000 0.000 0.270 143 K C -1.245 175.487 176.600 0.220 0.000 1.002 143 K CA -0.409 56.032 56.287 0.256 0.000 0.868 143 K CB 1.177 33.864 32.500 0.311 0.000 1.093 143 K HN 0.777 nan 8.250 nan 0.000 0.454 144 Y N 4.636 124.937 120.300 0.002 0.000 2.754 144 Y HA -0.069 4.481 4.550 0.000 0.000 0.349 144 Y C -0.810 175.064 175.900 -0.043 0.000 1.179 144 Y CA -0.182 57.906 58.100 -0.020 0.000 1.538 144 Y CB 0.403 38.838 38.460 -0.042 0.000 1.200 144 Y HN 0.444 nan 8.280 nan 0.000 0.522 145 D N 5.916 126.657 120.400 0.568 0.000 2.462 145 D HA 0.256 4.896 4.640 0.000 0.000 0.245 145 D C 0.487 176.993 176.300 0.342 0.000 1.122 145 D CA -0.146 54.073 54.000 0.365 0.000 0.864 145 D CB 1.898 42.805 40.800 0.178 0.000 1.098 145 D HN 0.751 nan 8.370 nan 0.000 0.541 146 A N 1.676 124.837 122.820 0.569 0.000 2.067 146 A HA -0.090 4.230 4.320 0.000 0.000 0.219 146 A C 1.841 179.478 177.584 0.088 0.000 1.158 146 A CA 1.182 53.404 52.037 0.309 0.000 0.661 146 A CB -0.067 19.240 19.000 0.511 0.000 0.801 146 A HN 0.461 nan 8.150 nan 0.000 0.452 147 T N -0.039 114.574 114.554 0.098 0.000 3.043 147 T HA 0.136 4.486 4.350 0.000 0.000 0.263 147 T C 1.235 175.955 174.700 0.033 0.000 1.094 147 T CA 0.615 62.747 62.100 0.052 0.000 1.127 147 T CB -0.162 68.738 68.868 0.053 0.000 0.905 147 T HN 0.360 nan 8.240 nan 0.000 0.490 148 L N 1.197 122.444 121.223 0.040 0.000 2.629 148 L HA 0.234 4.574 4.340 0.000 0.000 0.230 148 L C 2.329 179.199 176.870 -0.000 0.000 1.151 148 L CA 0.034 54.892 54.840 0.031 0.000 0.924 148 L CB -0.348 41.746 42.059 0.059 0.000 1.137 148 L HN 0.219 nan 8.230 nan 0.000 0.457 149 Q N 1.119 120.894 119.800 -0.041 0.000 2.082 149 Q HA -0.286 4.054 4.340 0.000 0.000 0.211 149 Q C 2.126 178.102 176.000 -0.041 0.000 1.002 149 Q CA 2.217 57.972 55.803 -0.079 0.000 0.868 149 Q CB -0.160 28.508 28.738 -0.116 0.000 0.931 149 Q HN 0.455 nan 8.270 nan 0.000 0.414 150 L N 0.538 121.747 121.223 -0.024 0.000 2.201 150 L HA -0.144 4.196 4.340 0.000 0.000 0.212 150 L C 1.255 178.124 176.870 -0.002 0.000 1.105 150 L CA 1.746 56.579 54.840 -0.011 0.000 0.775 150 L CB -0.325 41.730 42.059 -0.005 0.000 0.913 150 L HN 0.260 nan 8.230 nan 0.000 0.440 151 D N -0.756 119.646 120.400 0.004 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.217 178.526 176.300 0.016 0.000 0.978 151 D CA 1.604 55.612 54.000 0.013 0.000 0.833 151 D CB -0.136 40.681 40.800 0.028 0.000 0.961 151 D HN 0.403 nan 8.370 nan 0.000 0.470 152 M N 0.436 120.046 119.600 0.017 0.000 2.132 152 M HA -0.107 4.373 4.480 0.000 0.000 0.263 152 M C 2.297 178.608 176.300 0.018 0.000 1.065 152 M CA 1.001 56.315 55.300 0.023 0.000 1.122 152 M CB -0.169 32.437 32.600 0.010 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.261 115.964 115.700 0.005 0.000 2.356 153 S HA -0.108 4.362 4.470 0.000 0.000 0.223 153 S C 1.779 176.391 174.600 0.020 0.000 1.032 153 S CA 1.074 59.281 58.200 0.010 0.000 1.005 153 S CB -0.318 62.883 63.200 0.001 0.000 0.867 153 S HN 0.413 nan 8.310 nan 0.000 0.449 154 E N 1.050 121.253 120.200 0.006 0.000 2.106 154 E HA -0.049 4.301 4.350 0.000 0.000 0.192 154 E C 2.098 178.682 176.600 -0.025 0.000 0.984 154 E CA 0.552 56.945 56.400 -0.011 0.000 0.806 154 E CB -0.483 29.201 29.700 -0.027 0.000 0.750 154 E HN 0.345 nan 8.360 nan 0.000 0.458 155 L N 0.787 122.002 121.223 -0.015 0.000 2.109 155 L HA -0.021 4.319 4.340 0.000 0.000 0.207 155 L C 2.181 179.060 176.870 0.015 0.000 1.086 155 L CA 1.668 56.493 54.840 -0.025 0.000 0.760 155 L CB -0.560 41.514 42.059 0.024 0.000 0.910 155 L HN 0.033 nan 8.230 nan 0.000 0.437 156 A N -0.772 122.076 122.820 0.047 0.000 1.858 156 A HA -0.271 4.049 4.320 0.000 0.000 0.216 156 A C 2.110 179.748 177.584 0.089 0.000 1.190 156 A CA 1.793 53.870 52.037 0.067 0.000 0.617 156 A CB -1.045 17.989 19.000 0.057 0.000 0.827 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 D N -0.305 120.156 120.400 0.102 0.000 2.190 157 D HA -0.143 4.497 4.640 0.000 0.000 0.200 157 D C 1.732 178.247 176.300 0.359 0.000 0.992 157 D CA 1.248 55.365 54.000 0.196 0.000 0.854 157 D CB -0.168 40.743 40.800 0.185 0.000 0.936 157 D HN 0.468 nan 8.370 nan 0.000 0.462 158 L N -0.511 120.819 121.223 0.178 0.000 2.102 158 L HA 0.023 4.363 4.340 0.000 0.000 0.202 158 L C 2.538 179.516 176.870 0.181 0.000 1.076 158 L CA 0.442 55.362 54.840 0.134 0.000 0.761 158 L CB -0.153 41.801 42.059 -0.175 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.306 120.304 120.570 0.067 0.000 2.193 159 I HA -0.273 3.897 4.170 0.000 0.000 0.240 159 I C 2.289 178.451 176.117 0.076 0.000 1.084 159 I CA 1.227 62.552 61.300 0.042 0.000 1.365 159 I CB -0.177 37.835 38.000 0.020 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.290 121.564 121.223 0.085 0.000 2.353 160 L HA -0.144 4.196 4.340 0.000 0.000 0.220 160 L C 0.422 177.313 176.870 0.035 0.000 1.133 160 L CA 1.034 55.911 54.840 0.061 0.000 0.798 160 L CB -0.704 41.390 42.059 0.059 0.000 0.922 160 L HN 0.353 nan 8.230 nan 0.000 0.445 161 N N -0.899 117.837 118.700 0.060 0.000 2.402 161 N HA 0.209 4.949 4.740 0.000 0.000 0.294 161 N C -0.633 174.815 175.510 -0.104 0.000 1.203 161 N CA -0.676 52.323 53.050 -0.084 0.000 0.838 161 N CB 1.447 39.790 38.487 -0.240 0.000 1.306 161 N HN -0.029 nan 8.380 nan 0.000 0.510 162 E N 0.936 120.980 120.200 -0.260 0.000 2.089 162 E HA 0.164 4.514 4.350 0.000 0.000 0.284 162 E C -1.432 174.984 176.600 -0.306 0.000 1.023 162 E CA -0.424 55.867 56.400 -0.182 0.000 0.819 162 E CB 0.650 30.264 29.700 -0.143 0.000 1.076 162 E HN 0.367 nan 8.360 nan 0.000 0.396 163 W N 4.011 125.286 121.300 -0.043 0.000 2.639 163 W HA 0.476 5.136 4.660 0.000 0.000 0.347 163 W C -0.800 175.695 176.519 -0.040 0.000 1.067 163 W CA -0.814 56.507 57.345 -0.040 0.000 1.218 163 W CB 1.267 30.701 29.460 -0.044 0.000 1.393 163 W HN 0.366 nan 8.180 nan 0.000 0.557 164 L N 3.505 124.875 121.223 0.245 0.000 2.376 164 L HA 0.691 5.031 4.340 0.000 0.000 0.275 164 L C -1.088 175.869 176.870 0.145 0.000 0.987 164 L CA -0.368 54.546 54.840 0.123 0.000 0.828 164 L CB 0.748 42.836 42.059 0.048 0.000 1.249 164 L HN 0.530 nan 8.230 nan 0.000 0.409 165 c N 2.931 121.579 118.600 0.081 0.000 2.889 165 c HA 0.737 5.307 4.570 0.000 0.000 0.307 165 c C -0.521 173.567 174.090 -0.003 0.000 1.251 165 c CA -1.005 55.348 56.329 0.039 0.000 1.593 165 c CB 2.096 44.610 42.510 0.008 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.234 119.915 118.700 -0.030 0.000 2.405 166 N HA 0.624 5.364 4.740 0.000 0.000 0.285 166 N C -3.115 172.344 175.510 -0.084 0.000 1.262 166 N CA -0.939 52.078 53.050 -0.055 0.000 0.773 166 N CB 2.204 40.650 38.487 -0.068 0.000 1.490 166 N HN 0.429 nan 8.380 nan 0.000 0.486 167 P HA 0.396 nan 4.420 nan 0.000 0.286 167 P C -0.973 176.258 177.300 -0.115 0.000 1.261 167 P CA -0.283 62.767 63.100 -0.083 0.000 0.821 167 P CB 1.288 32.959 31.700 -0.048 0.000 1.013 168 M N 1.627 121.155 119.600 -0.120 0.000 2.383 168 M HA 0.287 4.767 4.480 0.000 0.000 0.325 168 M C -0.024 176.322 176.300 0.075 0.000 1.092 168 M CA -0.384 54.853 55.300 -0.105 0.000 0.961 168 M CB 1.901 34.331 32.600 -0.284 0.000 1.672 168 M HN 0.212 nan 8.290 nan 0.000 0.438 169 D N 3.588 124.141 120.400 0.256 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.809 177.215 176.300 0.176 0.000 1.101 169 D CA -0.132 53.977 54.000 0.181 0.000 0.906 169 D CB 0.610 41.529 40.800 0.199 0.000 1.019 169 D HN 0.623 nan 8.370 nan 0.000 0.516 170 I N 1.418 122.049 120.570 0.103 0.000 2.315 170 I HA -0.297 3.873 4.170 0.000 0.000 0.251 170 I C 2.063 178.201 176.117 0.036 0.000 1.125 170 I CA 0.934 62.272 61.300 0.063 0.000 1.392 170 I CB -0.080 37.930 38.000 0.017 0.000 1.065 170 I HN 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.221 115.791 114.554 0.025 0.000 2.614 171 T HA -0.080 4.270 4.350 0.000 0.000 0.263 171 T C 1.703 176.370 174.700 -0.054 0.000 1.055 171 T CA 1.101 63.197 62.100 -0.008 0.000 1.162 171 T CB -0.103 68.764 68.868 -0.003 0.000 0.863 171 T HN 0.109 nan 8.240 nan 0.000 0.414 172 L N -0.912 120.271 121.223 -0.066 0.000 2.509 172 L HA 0.319 4.659 4.340 0.000 0.000 0.222 172 L C -0.422 176.057 176.870 -0.652 0.000 1.123 172 L CA 0.815 55.462 54.840 -0.322 0.000 0.856 172 L CB -0.998 40.898 42.059 -0.271 0.000 0.985 172 L HN 0.343 nan 8.230 nan 0.000 0.456 173 Y N -0.877 119.312 120.300 -0.185 0.000 2.399 173 Y HA 0.278 4.828 4.550 0.000 0.000 0.327 173 Y C -0.384 175.191 175.900 -0.541 0.000 1.111 173 Y CA -1.487 56.361 58.100 -0.420 0.000 1.047 173 Y CB 1.106 39.218 38.460 -0.581 0.000 1.259 173 Y HN 0.080 nan 8.280 nan 0.000 0.434 174 Y N 2.377 122.515 120.300 -0.271 0.000 2.880 174 Y HA 0.554 5.104 4.550 0.000 0.000 0.329 174 Y C -0.525 175.322 175.900 -0.089 0.000 1.156 174 Y CA -1.582 56.438 58.100 -0.134 0.000 1.348 174 Y CB -0.546 37.905 38.460 -0.015 0.000 1.280 174 Y HN 0.542 nan 8.280 nan 0.000 0.516 175 Y N 2.277 122.526 120.300 -0.086 0.000 2.737 175 Y HA 0.088 4.638 4.550 -0.000 0.000 0.350 175 Y C 0.574 176.501 175.900 0.045 0.000 0.728 175 Y CA 0.753 58.806 58.100 -0.077 0.000 1.450 175 Y CB -0.319 38.145 38.460 0.007 0.000 1.258 175 Y HN 0.573 nan 8.280 nan 0.000 0.706 176 Q N -1.669 118.373 119.800 0.403 0.000 2.938 176 Q HA 0.201 4.541 4.340 0.000 0.000 0.230 176 Q C -2.190 173.908 176.000 0.165 0.000 1.008 176 Q CA -0.867 55.057 55.803 0.201 0.000 0.925 176 Q CB 0.237 29.008 28.738 0.055 0.000 2.116 176 Q HN 0.538 nan 8.270 nan 0.000 0.515 177 Q N 0.842 120.616 119.800 -0.043 0.000 2.230 177 Q HA 0.452 4.792 4.340 0.000 0.000 0.248 177 Q C -0.071 175.895 176.000 -0.058 0.000 0.915 177 Q CA 0.163 55.908 55.803 -0.096 0.000 0.900 177 Q CB 1.608 30.148 28.738 -0.329 0.000 1.229 177 Q HN 0.782 nan 8.270 nan 0.000 0.439 178 T N -0.295 114.240 114.554 -0.031 0.000 3.004 178 T HA 0.007 4.357 4.350 0.000 0.000 0.243 178 T C 0.067 174.747 174.700 -0.033 0.000 1.020 178 T CA 0.654 62.740 62.100 -0.022 0.000 1.145 178 T CB 0.189 69.054 68.868 -0.006 0.000 0.876 178 T HN 0.698 nan 8.240 nan 0.000 0.449 179 D N 0.533 120.910 120.400 -0.038 0.000 2.714 179 D HA 0.142 4.782 4.640 0.000 0.000 0.278 179 D C 0.450 176.722 176.300 -0.047 0.000 1.102 179 D CA -0.574 53.403 54.000 -0.038 0.000 1.108 179 D CB 1.137 41.917 40.800 -0.032 0.000 1.444 179 D HN 0.265 nan 8.370 nan 0.000 0.568 180 E N -0.600 119.574 120.200 -0.043 0.000 2.510 180 E HA -0.046 4.304 4.350 0.000 0.000 0.202 180 E C 0.619 177.193 176.600 -0.043 0.000 1.072 180 E CA 0.669 57.043 56.400 -0.044 0.000 0.883 180 E CB -0.160 29.517 29.700 -0.039 0.000 0.818 180 E HN 0.433 nan 8.360 nan 0.000 0.548 181 A N 0.702 123.495 122.820 -0.044 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.311 177.894 177.584 -0.002 0.000 1.221 181 A CA -0.461 51.547 52.037 -0.049 0.000 0.946 181 A CB 0.264 19.216 19.000 -0.080 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.565 120.262 118.700 -0.005 0.000 2.457 182 N HA 0.317 5.057 4.740 0.000 0.000 0.250 182 N C -0.984 174.511 175.510 -0.024 0.000 0.982 182 N CA 0.088 53.149 53.050 0.018 0.000 0.941 182 N CB 0.496 38.978 38.487 -0.009 0.000 1.120 182 N HN 0.058 nan 8.380 nan 0.000 0.505 183 K N 1.945 122.392 120.400 0.079 0.000 2.395 183 K HA 0.419 4.739 4.320 0.000 0.000 0.247 183 K C -0.832 175.831 176.600 0.105 0.000 0.973 183 K CA -0.512 55.775 56.287 -0.000 0.000 0.828 183 K CB 1.586 34.171 32.500 0.142 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.820 124.112 121.300 -0.013 0.000 2.288 184 W HA 0.428 5.088 4.660 0.000 0.000 0.325 184 W C -0.014 176.440 176.519 -0.109 0.000 1.019 184 W CA -0.958 56.354 57.345 -0.055 0.000 1.403 184 W CB -0.311 29.138 29.460 -0.019 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.357 124.937 120.570 0.016 0.000 2.297 185 I HA 0.146 4.316 4.170 0.000 0.000 0.291 185 I C 0.428 176.486 176.117 -0.099 0.000 1.033 185 I CA -0.093 61.123 61.300 -0.141 0.000 1.253 185 I CB 0.434 38.196 38.000 -0.396 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.167 122.830 115.700 -0.061 0.000 2.532 186 S HA 0.927 5.397 4.470 0.000 0.000 0.301 186 S C -0.544 174.015 174.600 -0.069 0.000 1.083 186 S CA -0.917 57.250 58.200 -0.054 0.000 1.025 186 S CB 2.229 65.421 63.200 -0.014 0.000 1.056 186 S HN 0.554 nan 8.310 nan 0.000 0.494 187 M N 0.955 120.514 119.600 -0.068 0.000 2.490 187 M HA 0.771 5.251 4.480 0.000 0.000 0.286 187 M C -0.153 176.116 176.300 -0.050 0.000 1.185 187 M CA -0.479 54.781 55.300 -0.066 0.000 0.912 187 M CB 2.315 34.856 32.600 -0.097 0.000 1.744 187 M HN 1.102 nan 8.290 nan 0.000 0.494 188 G N 0.209 108.987 108.800 -0.036 0.000 2.367 188 G HA2 0.291 4.251 3.960 0.000 0.000 0.272 188 G HA3 0.291 4.251 3.960 0.000 0.000 0.272 188 G C -0.210 174.684 174.900 -0.011 0.000 1.271 188 G CA -0.100 44.985 45.100 -0.025 0.000 0.893 188 G HN 0.614 nan 8.290 nan 0.000 0.485 189 S N -0.636 115.061 115.700 -0.005 0.000 2.365 189 S HA 0.105 4.575 4.470 0.000 0.000 0.221 189 S C 1.300 175.903 174.600 0.005 0.000 1.037 189 S CA 2.002 60.204 58.200 0.003 0.000 1.060 189 S CB -0.319 62.883 63.200 0.003 0.000 0.974 189 S HN 1.417 nan 8.310 nan 0.000 0.427 190 S N -0.529 115.172 115.700 0.001 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.045 173.555 174.600 0.000 0.000 1.161 190 S CA -0.667 57.535 58.200 0.003 0.000 1.113 190 S CB 0.853 64.055 63.200 0.004 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.071 123.671 118.600 0.001 0.000 2.256 191 c HA 0.684 5.254 4.570 0.000 0.000 0.333 191 c C 0.279 174.376 174.090 0.011 0.000 1.183 191 c CA 0.017 56.348 56.329 0.002 0.000 1.692 191 c CB -0.979 41.531 42.510 -0.002 0.000 2.274 191 c HN 0.866 nan 8.230 nan 0.000 0.509 192 T N 7.014 121.575 114.554 0.011 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.368 174.348 174.700 0.028 0.000 1.040 192 T CA -0.059 62.052 62.100 0.019 0.000 0.977 192 T CB 0.328 69.202 68.868 0.010 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.451 124.052 120.570 0.051 0.000 2.339 193 I HA 0.403 4.573 4.170 0.000 0.000 0.290 193 I C 0.196 176.380 176.117 0.110 0.000 0.994 193 I CA -0.791 60.557 61.300 0.080 0.000 1.191 193 I CB 1.269 39.336 38.000 0.110 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.395 125.874 120.400 0.132 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 0.336 0.000 0.944 194 K CA -0.765 55.645 56.287 0.205 0.000 0.823 194 K CB 3.028 35.634 32.500 0.177 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.325 121.409 119.914 0.283 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.106 174.894 176.094 -0.157 0.000 1.084 195 V CA -0.812 61.597 62.300 0.181 0.000 0.963 195 V CB 1.993 33.904 31.823 0.146 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.553 124.934 118.600 -0.364 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.759 171.116 174.090 -0.360 0.000 1.058 196 c CA -1.868 54.073 56.329 -0.646 0.000 1.368 196 c CB 1.121 42.775 42.510 -1.428 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.188 nan 4.420 nan 0.000 0.267 197 P C -0.962 176.312 177.300 -0.043 0.000 1.205 197 P CA 0.529 63.527 63.100 -0.171 0.000 0.765 197 P CB 0.721 32.291 31.700 -0.217 0.000 0.828 198 L N 3.526 124.802 121.223 0.088 0.000 2.317 198 L HA 0.391 4.731 4.340 0.000 0.000 0.281 198 L C 1.340 178.230 176.870 0.033 0.000 1.024 198 L CA -0.947 53.880 54.840 -0.023 0.000 0.810 198 L CB 1.120 43.090 42.059 -0.148 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.111 118.584 118.700 -0.008 0.000 2.364 199 N HA 0.041 4.781 4.740 0.000 0.000 0.264 199 N C 0.571 176.099 175.510 0.029 0.000 1.263 199 N CA -0.167 52.892 53.050 0.015 0.000 0.959 199 N CB 0.661 39.146 38.487 -0.004 0.000 1.204 199 N HN 0.644 nan 8.380 nan 0.000 0.550 200 T N -2.580 111.996 114.554 0.037 0.000 3.541 200 T HA -0.004 4.346 4.350 0.000 0.000 0.255 200 T C 0.542 175.266 174.700 0.040 0.000 1.158 200 T CA 0.533 62.664 62.100 0.051 0.000 1.000 200 T CB -0.275 68.619 68.868 0.042 0.000 1.008 200 T HN 0.461 nan 8.240 nan 0.000 0.568 201 Q N -0.172 119.637 119.800 0.016 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.451 176.435 176.000 -0.026 0.000 0.803 201 Q CA 0.277 56.081 55.803 0.002 0.000 0.967 201 Q CB 0.754 29.486 28.738 -0.010 0.000 1.150 201 Q HN 0.675 nan 8.270 nan 0.000 0.482 202 T N 0.489 115.001 114.554 -0.071 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.366 174.213 174.700 -0.201 0.000 1.495 202 T CA 0.235 62.202 62.100 -0.222 0.000 2.723 202 T CB -1.301 67.475 68.868 -0.153 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.120 122.263 121.223 -0.133 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.241 178.040 176.870 -0.118 0.000 1.022 203 L CA -0.070 54.706 54.840 -0.107 0.000 0.812 203 L CB 0.865 42.885 42.059 -0.064 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.701 110.429 108.800 -0.119 0.000 2.636 204 G HA2 0.367 4.327 3.960 0.000 0.000 0.246 204 G HA3 0.367 4.327 3.960 0.000 0.000 0.246 204 G C -0.568 174.269 174.900 -0.104 0.000 1.216 204 G CA -0.155 44.860 45.100 -0.141 0.000 0.854 204 G HN 0.635 nan 8.290 nan 0.000 0.572 205 I N 0.798 121.299 120.570 -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 -0.094 0.000 1.074 205 I CA 0.445 61.697 61.300 -0.081 0.000 1.124 205 I CB 0.457 38.423 38.000 -0.057 0.000 1.225 205 I HN 0.993 nan 8.210 nan 0.000 0.482 206 G N 4.787 113.541 108.800 -0.077 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 -0.094 174.753 174.900 -0.087 0.000 0.984 206 G CA -0.039 45.019 45.100 -0.070 0.000 0.660 206 G HN 1.012 nan 8.290 nan 0.000 0.525 207 c N -1.787 116.746 118.600 -0.111 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.472 173.561 174.090 -0.096 0.000 1.340 207 c CA -1.693 54.561 56.329 -0.126 0.000 1.265 207 c CB 1.192 43.521 42.510 -0.301 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.276 123.486 121.223 -0.022 0.000 2.276 208 L HA 0.425 4.765 4.340 0.000 0.000 0.286 208 L C 1.672 178.594 176.870 0.086 0.000 1.024 208 L CA 0.032 54.882 54.840 0.015 0.000 0.826 208 L CB 1.826 43.910 42.059 0.041 0.000 1.211 208 L HN 1.019 nan 8.230 nan 0.000 0.422 209 T N -2.747 111.818 114.554 0.018 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.296 176.095 174.700 0.164 0.000 1.170 209 T CA 1.586 63.738 62.100 0.087 0.000 1.072 209 T CB -0.406 68.444 68.868 -0.030 0.000 0.863 209 T HN 0.646 nan 8.240 nan 0.000 0.562 210 T N 0.523 115.151 114.554 0.123 0.000 3.033 210 T HA 0.112 4.462 4.350 0.000 0.000 0.248 210 T C 0.358 175.096 174.700 0.064 0.000 1.040 210 T CA 0.243 62.387 62.100 0.072 0.000 1.133 210 T CB 0.064 68.952 68.868 0.033 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.901 122.365 120.400 0.107 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.055 177.405 176.300 0.082 0.000 1.088 211 D CA -0.252 53.779 54.000 0.052 0.000 0.854 211 D CB 1.462 42.288 40.800 0.044 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.637 115.071 114.554 -0.200 0.000 3.139 212 T HA -0.020 4.330 4.350 0.000 0.000 0.267 212 T C 1.493 176.130 174.700 -0.105 0.000 1.164 212 T CA 0.636 62.398 62.100 -0.563 0.000 1.075 212 T CB -0.008 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 1.726 124.552 122.820 0.011 0.000 2.208 213 A HA 0.160 4.480 4.320 0.000 0.000 0.209 213 A C 2.382 180.030 177.584 0.107 0.000 1.161 213 A CA 0.988 53.049 52.037 0.040 0.000 0.782 213 A CB -0.635 18.376 19.000 0.018 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.059 110.617 114.554 0.204 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.309 175.138 174.700 0.215 0.000 1.035 214 T CA -0.459 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 2.949 122.891 119.950 -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 -0.982 57.010 58.000 -0.012 0.000 1.275 215 F CB 0.385 39.383 39.000 -0.004 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.721 120.994 120.200 0.121 0.000 2.129 216 E HA 0.155 4.505 4.350 0.000 0.000 0.268 216 E C -0.884 175.775 176.600 0.100 0.000 0.900 216 E CA -0.563 55.876 56.400 0.064 0.000 0.755 216 E CB 1.238 30.932 29.700 -0.010 0.000 1.117 216 E HN 0.498 nan 8.360 nan 0.000 0.410 217 E N 1.925 122.177 120.200 0.086 0.000 2.290 217 E HA 0.140 4.490 4.350 0.000 0.000 0.277 217 E C 0.529 177.169 176.600 0.065 0.000 1.035 217 E CA -0.191 56.258 56.400 0.080 0.000 0.873 217 E CB 0.665 30.401 29.700 0.060 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.347 121.307 119.914 0.077 0.000 3.253 218 V HA 0.687 4.807 4.120 0.000 0.000 0.320 218 V C -0.112 176.020 176.094 0.063 0.000 1.442 218 V CA 0.209 62.551 62.300 0.069 0.000 1.097 218 V CB 0.249 32.126 31.823 0.090 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.298 122.556 122.820 0.057 0.000 2.521 219 A HA 0.637 4.957 4.320 0.000 0.000 0.298 219 A C -0.376 177.230 177.584 0.037 0.000 1.044 219 A CA -0.014 52.051 52.037 0.046 0.000 0.911 219 A CB 0.793 19.824 19.000 0.053 0.000 1.376 219 A HN 0.229 nan 8.150 nan 0.000 0.392 220 T N 2.292 116.863 114.554 0.028 0.000 3.053 220 T HA 0.589 4.939 4.350 0.000 0.000 0.363 220 T C 0.540 175.252 174.700 0.019 0.000 1.239 220 T CA 0.738 62.852 62.100 0.023 0.000 1.071 220 T CB 0.639 69.520 68.868 0.021 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.591 125.421 122.820 0.016 0.000 2.648 221 A HA -0.119 4.201 4.320 0.000 0.000 0.297 221 A C 0.383 177.975 177.584 0.014 0.000 1.467 221 A CA 0.342 52.387 52.037 0.013 0.000 0.731 221 A CB -1.357 17.651 19.000 0.013 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.303 119.904 120.200 0.012 0.000 2.254 222 E HA 0.426 4.776 4.350 0.000 0.000 0.261 222 E C 0.848 177.450 176.600 0.004 0.000 1.051 222 E CA -0.674 55.732 56.400 0.010 0.000 0.902 222 E CB 0.702 30.407 29.700 0.009 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.203 120.199 120.400 0.003 0.000 2.352 223 K HA 0.165 4.485 4.320 0.000 0.000 0.194 223 K C -0.076 176.508 176.600 -0.027 0.000 1.038 223 K CA 0.077 56.362 56.287 -0.004 0.000 1.023 223 K CB 0.455 32.962 32.500 0.012 0.000 0.840 223 K HN 0.145 nan 8.250 nan 0.000 0.519 224 L N 0.223 121.427 121.223 -0.032 0.000 2.588 224 L HA 0.350 4.690 4.340 0.000 0.000 0.263 224 L C -1.998 174.844 176.870 -0.047 0.000 0.935 224 L CA -0.589 54.215 54.840 -0.060 0.000 0.891 224 L CB 2.268 44.279 42.059 -0.079 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.311 126.193 119.914 -0.054 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.490 175.580 176.094 -0.041 0.000 1.071 225 V CA -0.331 61.951 62.300 -0.029 0.000 0.894 225 V CB 2.091 33.918 31.823 0.006 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.296 124.843 120.570 -0.038 0.000 2.347 226 I HA 0.318 4.488 4.170 0.000 0.000 0.283 226 I C 0.309 176.431 176.117 0.010 0.000 1.058 226 I CA -0.089 61.185 61.300 -0.045 0.000 1.202 226 I CB 1.493 39.452 38.000 -0.068 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.469 118.059 114.554 0.060 0.000 2.889 227 T HA 0.203 4.553 4.350 0.000 0.000 0.291 227 T C -0.318 174.340 174.700 -0.070 0.000 0.995 227 T CA -0.514 61.626 62.100 0.067 0.000 1.092 227 T CB 1.587 70.594 68.868 0.232 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.014 122.354 120.400 -0.100 0.000 2.757 228 D HA 0.463 5.103 4.640 0.000 0.000 0.249 228 D C -0.955 175.241 176.300 -0.175 0.000 1.168 228 D CA -0.450 53.438 54.000 -0.186 0.000 0.870 228 D CB 1.914 42.657 40.800 -0.094 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.632 121.377 119.914 -0.280 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.513 176.564 176.094 -0.071 0.000 1.104 229 V CA -1.112 61.129 62.300 -0.098 0.000 1.006 229 V CB 1.772 33.623 31.823 0.047 0.000 1.058 229 V HN 0.399 nan 8.190 nan 0.000 0.440 230 V N 2.338 122.278 119.914 0.043 0.000 2.506 230 V HA -0.035 4.085 4.120 0.000 0.000 0.296 230 V C 0.520 176.597 176.094 -0.028 0.000 1.004 230 V CA 0.402 62.712 62.300 0.017 0.000 1.150 230 V CB -0.640 31.218 31.823 0.060 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.636 125.002 120.400 -0.058 0.000 2.525 231 D HA 0.192 4.832 4.640 0.000 0.000 0.235 231 D C 1.161 177.436 176.300 -0.041 0.000 1.137 231 D CA 1.622 55.580 54.000 -0.071 0.000 0.868 231 D CB 1.010 41.776 40.800 -0.057 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.093 109.865 108.800 -0.047 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 45.092 45.100 -0.016 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.289 120.182 119.914 -0.035 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.126 175.928 176.094 -0.068 0.000 1.084 233 V CA -1.601 60.710 62.300 0.019 0.000 0.905 233 V CB 1.924 33.833 31.823 0.144 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.356 121.154 118.700 0.163 0.000 2.530 234 N HA 0.440 5.180 4.740 0.000 0.000 0.277 234 N C -0.714 175.111 175.510 0.525 0.000 1.168 234 N CA -0.087 53.163 53.050 0.334 0.000 0.979 234 N CB 0.782 39.703 38.487 0.723 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.120 119.230 119.070 0.467 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.453 175.055 175.328 0.300 0.000 1.074 235 H CA -0.813 55.427 56.048 0.320 0.000 1.226 235 H CB 2.460 32.462 29.762 0.400 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.134 123.677 120.400 0.239 0.000 2.297 236 K HA 0.185 4.505 4.320 0.000 0.000 0.286 236 K C -0.966 175.824 176.600 0.318 0.000 1.053 236 K CA -0.575 55.856 56.287 0.240 0.000 0.940 236 K CB 0.770 33.375 32.500 0.176 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.426 124.804 121.223 0.257 0.000 2.334 237 L HA 0.318 4.658 4.340 0.000 0.000 0.275 237 L C -0.978 175.996 176.870 0.173 0.000 1.036 237 L CA 0.033 54.998 54.840 0.209 0.000 0.807 237 L CB 1.649 43.721 42.059 0.021 0.000 1.231 237 L HN 0.629 nan 8.230 nan 0.000 0.438 238 D N 3.146 123.633 120.400 0.145 0.000 2.378 238 D HA 0.414 5.054 4.640 0.000 0.000 0.265 238 D C -1.198 175.101 176.300 -0.003 0.000 1.229 238 D CA -0.231 53.766 54.000 -0.005 0.000 0.914 238 D CB 0.839 41.513 40.800 -0.210 0.000 1.140 238 D HN 0.247 nan 8.370 nan 0.000 0.516 239 V N 1.473 121.382 119.914 -0.007 0.000 3.109 239 V HA 0.471 4.591 4.120 0.000 0.000 0.317 239 V C 1.215 177.296 176.094 -0.023 0.000 1.074 239 V CA -0.710 61.586 62.300 -0.007 0.000 1.033 239 V CB 1.716 33.531 31.823 -0.013 0.000 1.111 239 V HN 0.651 nan 8.190 nan 0.000 0.458 240 T N -2.451 112.092 114.554 -0.018 0.000 3.540 240 T HA 0.064 4.413 4.350 0.000 0.000 0.269 240 T C 1.268 175.956 174.700 -0.019 0.000 1.481 240 T CA 0.166 62.252 62.100 -0.022 0.000 1.224 240 T CB -0.577 68.281 68.868 -0.017 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.529 114.013 114.554 -0.021 0.000 2.882 241 T HA -0.244 4.106 4.350 0.000 0.000 0.268 241 T C 2.137 176.826 174.700 -0.017 0.000 1.104 241 T CA 1.166 63.254 62.100 -0.020 0.000 1.118 241 T CB -0.634 68.222 68.868 -0.019 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.012 124.822 122.820 -0.016 0.000 1.858 242 A HA -0.049 4.271 4.320 0.000 0.000 0.216 242 A C 2.702 180.280 177.584 -0.011 0.000 1.190 242 A CA 2.346 54.375 52.037 -0.013 0.000 0.617 242 A CB -1.232 17.760 19.000 -0.013 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.199 109.348 114.554 -0.011 0.000 3.040 243 T HA 0.293 4.643 4.350 0.000 0.000 0.250 243 T C 0.316 175.008 174.700 -0.013 0.000 1.058 243 T CA 0.269 62.363 62.100 -0.009 0.000 0.988 243 T CB -0.620 68.245 68.868 -0.005 0.000 0.993 243 T HN 0.322 nan 8.240 nan 0.000 0.519 244 c N 0.895 119.486 118.600 -0.016 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.078 173.995 174.090 -0.027 0.000 1.214 244 c CA -0.488 55.828 56.329 -0.021 0.000 1.721 244 c CB 1.899 44.399 42.510 -0.017 0.000 2.275 244 c HN 0.455 nan 8.230 nan 0.000 0.491 245 T N 2.273 116.805 114.554 -0.036 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.037 173.630 174.700 -0.055 0.000 0.993 245 T CA -0.071 62.003 62.100 -0.044 0.000 0.975 245 T CB 0.902 69.742 68.868 -0.047 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 3.677 124.208 120.570 -0.065 0.000 2.433 246 I HA 0.743 4.913 4.170 0.000 0.000 0.292 246 I C -0.593 175.455 176.117 -0.115 0.000 1.001 246 I CA -0.967 60.282 61.300 -0.084 0.000 1.119 246 I CB 1.191 39.135 38.000 -0.093 0.000 1.289 246 I HN 0.537 nan 8.210 nan 0.000 0.438 247 R N 5.965 126.401 120.500 -0.106 0.000 2.750 247 R HA 0.345 4.685 4.340 0.000 0.000 0.281 247 R C -1.120 175.133 176.300 -0.077 0.000 0.972 247 R CA -0.702 55.331 56.100 -0.112 0.000 0.912 247 R CB 1.457 31.704 30.300 -0.089 0.000 1.187 247 R HN 0.718 nan 8.270 nan 0.000 0.464 248 N N 3.691 122.331 118.700 -0.100 0.000 2.439 248 N HA 0.189 4.929 4.740 0.000 0.000 0.243 248 N C -1.192 174.360 175.510 0.070 0.000 1.088 248 N CA -0.481 52.580 53.050 0.018 0.000 0.940 248 N CB 0.448 38.862 38.487 -0.121 0.000 1.180 248 N HN 0.462 nan 8.380 nan 0.000 0.505 249 c N 3.077 121.765 118.600 0.147 0.000 2.376 249 c HA 0.465 5.035 4.570 0.000 0.000 0.335 249 c C 0.069 174.331 174.090 0.287 0.000 1.229 249 c CA -1.062 55.397 56.329 0.217 0.000 1.867 249 c CB 1.046 43.709 42.510 0.254 0.000 2.319 249 c HN 0.528 nan 8.230 nan 0.000 0.515 250 K N 2.223 122.758 120.400 0.224 0.000 2.235 250 K HA 0.353 4.673 4.320 0.000 0.000 0.266 250 K C -0.147 176.463 176.600 0.017 0.000 0.980 250 K CA -0.354 56.000 56.287 0.111 0.000 0.849 250 K CB 2.136 34.659 32.500 0.038 0.000 1.098 250 K HN 0.742 nan 8.250 nan 0.000 0.445 251 K N 2.539 122.824 120.400 -0.191 0.000 2.627 251 K HA 0.458 4.778 4.320 0.000 0.000 0.269 251 K C 0.144 176.501 176.600 -0.406 0.000 1.029 251 K CA -0.331 55.576 56.287 -0.632 0.000 1.026 251 K CB 0.486 32.460 32.500 -0.876 0.000 1.350 251 K HN 0.476 nan 8.250 nan 0.000 0.506 252 L N -2.344 118.606 121.223 -0.455 0.000 2.041 252 L HA 0.154 4.494 4.340 0.000 0.000 0.318 252 L C -0.671 176.047 176.870 -0.253 0.000 0.540 252 L CA 0.644 55.320 54.840 -0.273 0.000 1.201 252 L CB -0.792 41.152 42.059 -0.193 0.000 1.691 252 L HN 0.806 nan 8.230 nan 0.000 0.332 253 G N 1.574 110.265 108.800 -0.182 0.000 2.638 253 G HA2 0.304 4.264 3.960 0.000 0.000 0.227 253 G HA3 0.304 4.264 3.960 0.000 0.000 0.227 253 G C -2.718 172.083 174.900 -0.165 0.000 1.096 253 G CA 0.473 45.488 45.100 -0.141 0.000 0.866 253 G HN 0.553 nan 8.290 nan 0.000 0.493 254 P HA 0.392 nan 4.420 nan 0.000 0.285 254 P C -0.498 176.766 177.300 -0.060 0.000 1.285 254 P CA -1.002 62.044 63.100 -0.091 0.000 0.854 254 P CB 1.219 32.882 31.700 -0.062 0.000 1.180 255 R N 1.775 122.254 120.500 -0.035 0.000 2.229 255 R HA 0.183 4.523 4.340 0.000 0.000 0.328 255 R C 0.143 176.443 176.300 0.000 0.000 1.009 255 R CA -0.250 55.841 56.100 -0.016 0.000 0.864 255 R CB 0.694 30.996 30.300 0.004 0.000 1.085 255 R HN 0.440 nan 8.270 nan 0.000 0.453 256 E N 2.695 122.890 120.200 -0.010 0.000 2.303 256 E HA 0.084 4.434 4.350 0.000 0.000 0.211 256 E C 0.016 176.616 176.600 0.000 0.000 1.223 256 E CA 0.009 56.410 56.400 0.002 0.000 1.344 256 E CB 0.101 29.793 29.700 -0.013 0.000 1.299 256 E HN 0.460 nan 8.360 nan 0.000 0.441 257 N N -0.613 118.100 118.700 0.022 0.000 2.936 257 N HA -0.004 4.736 4.740 0.000 0.000 0.165 257 N C 0.552 176.130 175.510 0.115 0.000 1.621 257 N CA -0.429 52.647 53.050 0.044 0.000 1.214 257 N CB -0.159 38.321 38.487 -0.012 0.000 0.959 257 N HN 0.041 nan 8.380 nan 0.000 0.573 258 V N 1.425 121.399 119.914 0.100 0.000 3.221 258 V HA 0.122 4.242 4.120 0.000 0.000 0.253 258 V C -0.226 175.940 176.094 0.119 0.000 1.630 258 V CA 1.082 63.451 62.300 0.116 0.000 1.549 258 V CB 0.127 32.001 31.823 0.086 0.000 1.018 258 V HN 0.697 nan 8.190 nan 0.000 0.534 259 A N 5.452 128.349 122.820 0.128 0.000 3.044 259 A HA 0.523 4.843 4.320 0.000 0.000 0.289 259 A C -0.784 176.867 177.584 0.112 0.000 1.236 259 A CA -0.203 51.903 52.037 0.116 0.000 0.871 259 A CB 0.551 19.628 19.000 0.128 0.000 1.424 259 A HN 1.180 nan 8.150 nan 0.000 0.564 260 V N 2.801 122.774 119.914 0.098 0.000 2.475 260 V HA -0.006 4.114 4.120 0.000 0.000 0.292 260 V C 0.368 176.516 176.094 0.091 0.000 1.003 260 V CA 1.088 63.446 62.300 0.096 0.000 1.120 260 V CB -0.314 31.559 31.823 0.083 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.245 125.877 120.570 0.104 0.000 2.321 261 I HA 0.328 4.498 4.170 0.000 0.000 0.291 261 I C 0.276 176.453 176.117 0.100 0.000 0.998 261 I CA -0.114 61.241 61.300 0.092 0.000 1.227 261 I CB 1.253 39.308 38.000 0.092 0.000 1.368 261 I HN 0.614 nan 8.210 nan 0.000 0.466 262 Q N 5.806 125.656 119.800 0.083 0.000 2.296 262 Q HA 0.450 4.790 4.340 0.000 0.000 0.257 262 Q C -1.215 174.839 176.000 0.089 0.000 0.942 262 Q CA -0.620 55.238 55.803 0.091 0.000 0.939 262 Q CB 1.506 30.288 28.738 0.073 0.000 1.198 262 Q HN 0.535 nan 8.270 nan 0.000 0.429 263 V N 3.181 123.159 119.914 0.106 0.000 2.435 263 V HA 0.781 4.901 4.120 0.000 0.000 0.290 263 V C 0.644 176.803 176.094 0.110 0.000 1.030 263 V CA 0.015 62.364 62.300 0.081 0.000 0.881 263 V CB 0.563 32.397 31.823 0.018 0.000 0.983 263 V HN 1.067 nan 8.190 nan 0.000 0.445 264 G N 2.767 111.624 108.800 0.094 0.000 2.796 264 G HA2 0.348 4.308 3.960 0.000 0.000 0.226 264 G HA3 0.348 4.308 3.960 0.000 0.000 0.226 264 G C 0.573 175.598 174.900 0.209 0.000 1.381 264 G CA -0.091 45.054 45.100 0.075 0.000 0.867 264 G HN 2.435 nan 8.290 nan 0.000 0.552 265 G N -1.287 107.610 108.800 0.161 0.000 2.742 265 G HA2 0.348 4.308 3.960 0.000 0.000 0.255 265 G HA3 0.348 4.308 3.960 0.000 0.000 0.255 265 G C 0.810 175.807 174.900 0.162 0.000 1.322 265 G CA 1.795 47.083 45.100 0.314 0.000 0.967 265 G HN 3.136 nan 8.290 nan 0.000 0.556 266 S N 0.945 116.745 115.700 0.168 0.000 2.548 266 S HA 0.572 5.042 4.470 0.000 0.000 0.278 266 S C -1.552 173.098 174.600 0.082 0.000 1.150 266 S CA 0.614 58.870 58.200 0.093 0.000 0.907 266 S CB 2.081 65.324 63.200 0.072 0.000 1.108 266 S HN 1.856 nan 8.310 nan 0.000 0.459 267 D N 1.197 121.627 120.400 0.050 0.000 2.592 267 D HA 0.816 5.456 4.640 0.000 0.000 0.263 267 D C -0.984 175.324 176.300 0.013 0.000 1.132 267 D CA -0.928 53.085 54.000 0.021 0.000 0.996 267 D CB 1.494 42.303 40.800 0.015 0.000 1.442 267 D HN 0.907 nan 8.370 nan 0.000 0.486 268 V N -0.571 119.343 119.914 0.001 0.000 3.108 268 V HA 0.430 4.550 4.120 0.000 0.000 0.287 268 V C -1.771 174.316 176.094 -0.011 0.000 1.436 268 V CA -0.671 61.629 62.300 -0.001 0.000 1.001 268 V CB 1.949 33.772 31.823 -0.001 0.000 1.141 268 V HN 0.638 nan 8.190 nan 0.000 0.443 269 L N 4.506 125.724 121.223 -0.008 0.000 2.409 269 L HA 0.579 4.919 4.340 0.000 0.000 0.272 269 L C -1.236 175.630 176.870 -0.006 0.000 0.980 269 L CA -0.459 54.374 54.840 -0.012 0.000 0.826 269 L CB 2.039 44.096 42.059 -0.003 0.000 1.268 269 L HN 0.652 nan 8.230 nan 0.000 0.407 270 D N 5.160 125.554 120.400 -0.009 0.000 2.473 270 D HA 0.239 4.879 4.640 0.000 0.000 0.226 270 D C 0.531 176.832 176.300 0.001 0.000 1.089 270 D CA -0.351 53.647 54.000 -0.004 0.000 0.883 270 D CB 1.100 41.896 40.800 -0.007 0.000 1.029 270 D HN 0.566 nan 8.370 nan 0.000 0.517 271 I N 0.935 121.510 120.570 0.008 0.000 3.884 271 I HA 0.185 4.355 4.170 0.000 0.000 0.330 271 I C 0.185 176.317 176.117 0.024 0.000 1.451 271 I CA -0.471 60.842 61.300 0.020 0.000 1.165 271 I CB 0.058 38.075 38.000 0.028 0.000 1.097 271 I HN 0.017 nan 8.210 nan 0.000 0.404 272 T N -2.015 112.547 114.554 0.013 0.000 2.943 272 T HA 0.697 5.047 4.350 0.000 0.000 0.284 272 T C 1.024 175.731 174.700 0.013 0.000 1.015 272 T CA -0.224 61.883 62.100 0.012 0.000 1.042 272 T CB 2.564 71.431 68.868 -0.000 0.000 1.055 272 T HN 0.148 nan 8.240 nan 0.000 0.500 273 A N 0.729 123.556 122.820 0.013 0.000 2.072 273 A HA 0.150 4.470 4.320 0.000 0.000 0.216 273 A C 1.197 178.779 177.584 -0.003 0.000 1.156 273 A CA 0.612 52.653 52.037 0.007 0.000 0.701 273 A CB -0.640 18.365 19.000 0.008 0.000 0.816 273 A HN 0.962 nan 8.150 nan 0.000 0.458 274 D N -0.786 119.610 120.400 -0.006 0.000 2.469 274 D HA 0.274 4.914 4.640 0.000 0.000 0.278 274 D C -2.188 174.108 176.300 -0.007 0.000 1.231 274 D CA -0.871 53.123 54.000 -0.010 0.000 1.075 274 D CB 0.343 41.135 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 0.830 178.126 177.300 -0.007 0.000 1.311 275 P CA 0.551 63.647 63.100 -0.006 0.000 1.044 275 P CB 0.737 32.433 31.700 -0.006 0.000 1.561 276 T N -3.691 110.858 114.554 -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 0.994 63.089 62.100 -0.008 0.000 1.141 276 T CB -0.888 67.975 68.868 -0.010 0.000 0.881 276 T HN -0.099 nan 8.240 nan 0.000 0.461 277 T N 1.839 116.387 114.554 -0.009 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.904 173.792 174.700 -0.007 0.000 1.014 277 T CA -0.469 61.625 62.100 -0.010 0.000 1.051 277 T CB 1.388 70.249 68.868 -0.013 0.000 1.028 277 T HN 0.467 nan 8.240 nan 0.000 0.485 278 A N 4.231 127.047 122.820 -0.007 0.000 2.457 278 A HA 0.684 5.004 4.320 0.000 0.000 0.283 278 A C -2.810 174.771 177.584 -0.005 0.000 1.166 278 A CA -1.280 50.755 52.037 -0.005 0.000 0.740 278 A CB 0.793 19.791 19.000 -0.004 0.000 1.181 278 A HN 0.561 nan 8.150 nan 0.000 0.446 279 P HA 0.528 nan 4.420 nan 0.000 0.303 279 P C -1.394 175.906 177.300 -0.000 0.000 1.350 279 P CA -0.371 62.726 63.100 -0.005 0.000 0.880 279 P CB 1.707 33.401 31.700 -0.011 0.000 1.018 280 Q N 1.912 121.712 119.800 0.001 0.000 2.394 280 Q HA 0.363 4.703 4.340 0.000 0.000 0.259 280 Q C 0.150 176.154 176.000 0.006 0.000 1.021 280 Q CA -0.086 55.719 55.803 0.005 0.000 0.805 280 Q CB 1.834 30.575 28.738 0.004 0.000 1.226 280 Q HN 0.572 nan 8.270 nan 0.000 0.476 281 T N -1.649 112.911 114.554 0.010 0.000 2.948 281 T HA 0.403 4.753 4.350 0.000 0.000 0.285 281 T C 0.962 175.674 174.700 0.020 0.000 1.019 281 T CA -0.713 61.395 62.100 0.012 0.000 1.013 281 T CB 1.491 70.366 68.868 0.012 0.000 1.117 281 T HN 0.223 nan 8.240 nan 0.000 0.533 282 E N 0.656 120.870 120.200 0.023 0.000 2.152 282 E HA -0.070 4.280 4.350 0.000 0.000 0.192 282 E C 1.721 178.347 176.600 0.042 0.000 0.983 282 E CA 0.623 57.041 56.400 0.030 0.000 0.818 282 E CB -0.053 29.667 29.700 0.033 0.000 0.758 282 E HN 0.556 nan 8.360 nan 0.000 0.467 283 R N 0.517 121.045 120.500 0.046 0.000 2.535 283 R HA 0.182 4.522 4.340 0.000 0.000 0.233 283 R C 0.796 177.131 176.300 0.058 0.000 1.202 283 R CA 0.060 56.197 56.100 0.060 0.000 1.205 283 R CB -0.803 29.533 30.300 0.060 0.000 1.153 283 R HN 0.091 nan 8.270 nan 0.000 0.512 284 M N 2.054 121.683 119.600 0.047 0.000 1.949 284 M HA 0.293 4.773 4.480 0.000 0.000 0.234 284 M C -0.896 175.428 176.300 0.040 0.000 0.855 284 M CA -0.376 54.950 55.300 0.044 0.000 0.800 284 M CB 0.953 33.573 32.600 0.034 0.000 1.697 284 M HN 0.109 nan 8.290 nan 0.000 0.357 285 M N 1.319 120.948 119.600 0.047 0.000 2.494 285 M HA 0.669 5.149 4.480 0.000 0.000 0.300 285 M C -0.899 175.424 176.300 0.039 0.000 1.189 285 M CA -0.614 54.709 55.300 0.037 0.000 0.982 285 M CB 1.819 34.443 32.600 0.039 0.000 1.534 285 M HN 0.607 nan 8.290 nan 0.000 0.488 286 R N 1.631 122.148 120.500 0.028 0.000 2.604 286 R HA 0.730 5.070 4.340 0.000 0.000 0.281 286 R C -2.271 174.044 176.300 0.024 0.000 1.020 286 R CA -0.531 55.589 56.100 0.034 0.000 0.899 286 R CB 1.966 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 2.673 123.262 120.570 0.031 0.000 2.569 287 I HA 0.261 4.431 4.170 0.000 0.000 0.296 287 I C -0.419 175.714 176.117 0.027 0.000 1.028 287 I CA -1.227 60.085 61.300 0.019 0.000 1.082 287 I CB 2.182 40.188 38.000 0.010 0.000 1.264 287 I HN 0.549 nan 8.210 nan 0.000 0.429 288 N N 5.786 124.498 118.700 0.020 0.000 2.430 288 N HA 0.035 4.775 4.740 0.000 0.000 0.265 288 N C -0.782 174.744 175.510 0.025 0.000 1.100 288 N CA -0.265 52.806 53.050 0.035 0.000 0.961 288 N CB 1.222 39.722 38.487 0.023 0.000 1.075 288 N HN 0.512 nan 8.380 nan 0.000 0.478 289 W N 6.198 127.420 121.300 -0.130 0.000 2.303 289 W HA 0.104 4.764 4.660 -0.000 0.000 0.318 289 W C -0.212 176.217 176.519 -0.151 0.000 1.362 289 W CA 0.048 57.271 57.345 -0.203 0.000 1.234 289 W CB 0.571 29.884 29.460 -0.246 0.000 1.248 289 W HN 0.619 nan 8.180 nan 0.000 0.546 290 K N 4.277 124.180 120.400 -0.829 0.000 2.572 290 K HA 0.284 4.604 4.320 0.000 0.000 0.234 290 K C -0.131 175.799 176.600 -1.116 0.000 1.374 290 K CA -0.300 55.587 56.287 -0.666 0.000 0.771 290 K CB 0.460 32.765 32.500 -0.324 0.000 1.738 290 K HN 0.088 nan 8.250 nan 0.000 0.388 291 K N 0.175 120.024 120.400 -0.918 0.000 2.482 291 K HA 0.178 4.498 4.320 0.000 0.000 0.257 291 K C 0.272 176.483 176.600 -0.649 0.000 0.969 291 K CA -0.516 55.308 56.287 -0.770 0.000 0.842 291 K CB 1.363 33.714 32.500 -0.248 0.000 1.359 291 K HN 0.202 nan 8.250 nan 0.000 0.441 292 W N -0.143 120.892 121.300 -0.441 0.000 2.388 292 W HA -0.094 4.566 4.660 -0.000 0.000 0.294 292 W C 1.620 178.141 176.519 0.004 0.000 1.212 292 W CA 0.386 57.606 57.345 -0.207 0.000 1.271 292 W CB -0.032 29.349 29.460 -0.132 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.346 121.786 121.300 0.234 0.000 2.338 293 W HA -0.294 4.366 4.660 -0.000 0.000 0.304 293 W C 2.668 179.442 176.519 0.424 0.000 1.212 293 W CA 1.858 59.386 57.345 0.305 0.000 1.264 293 W CB -0.692 28.898 29.460 0.217 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.265 120.297 119.800 0.386 0.000 2.084 294 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 294 Q C 1.885 178.010 176.000 0.207 0.000 0.978 294 Q CA 2.496 58.432 55.803 0.223 0.000 0.844 294 Q CB -0.713 28.015 28.738 -0.016 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.273 120.234 119.914 0.078 0.000 2.252 295 V HA -0.274 3.846 4.120 0.000 0.000 0.249 295 V C 2.023 178.151 176.094 0.057 0.000 1.056 295 V CA 2.191 64.486 62.300 -0.007 0.000 1.022 295 V CB -0.798 30.938 31.823 -0.145 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.278 118.762 119.950 0.149 0.000 2.134 296 F HA -0.175 4.352 4.527 0.000 0.000 0.299 296 F C 2.313 178.132 175.800 0.031 0.000 1.097 296 F CA 1.887 59.924 58.000 0.061 0.000 1.264 296 F CB -0.746 38.196 39.000 -0.096 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.240 120.701 120.300 0.269 0.000 2.128 297 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 297 Y C 2.670 178.615 175.900 0.074 0.000 1.154 297 Y CA 2.067 60.259 58.100 0.154 0.000 1.149 297 Y CB -1.247 37.306 38.460 0.154 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.691 114.016 114.554 0.256 0.000 2.708 298 T HA -0.181 4.169 4.350 0.000 0.000 0.266 298 T C 2.124 176.962 174.700 0.230 0.000 1.037 298 T CA 1.553 63.792 62.100 0.232 0.000 1.146 298 T CB -0.754 68.255 68.868 0.235 0.000 0.865 298 T HN 0.097 nan 8.240 nan 0.000 0.435 299 V N 1.144 121.156 119.914 0.164 0.000 2.332 299 V HA -0.166 3.954 4.120 0.000 0.000 0.248 299 V C 2.606 178.790 176.094 0.150 0.000 1.055 299 V CA 1.424 63.820 62.300 0.160 0.000 1.038 299 V CB -0.665 31.224 31.823 0.109 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.082 119.833 119.914 0.001 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.396 178.464 176.094 -0.042 0.000 1.039 300 V CA 2.169 64.353 62.300 -0.193 0.000 1.016 300 V CB -0.629 30.867 31.823 -0.544 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.992 119.364 120.400 -0.074 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.766 176.829 176.300 -0.394 0.000 0.972 301 D CA 1.305 55.169 54.000 -0.226 0.000 0.887 301 D CB -0.011 40.593 40.800 -0.327 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.230 119.138 120.300 0.114 0.000 2.696 302 Y HA 0.136 4.686 4.550 -0.000 0.000 0.255 302 Y C 1.624 177.613 175.900 0.148 0.000 1.103 302 Y CA -0.551 57.623 58.100 0.123 0.000 1.126 302 Y CB 0.697 39.215 38.460 0.098 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.293 119.794 119.914 0.288 0.000 2.287 303 V HA -0.353 3.767 4.120 0.000 0.000 0.248 303 V C 1.823 178.090 176.094 0.287 0.000 1.053 303 V CA 2.188 64.645 62.300 0.261 0.000 1.027 303 V CB -0.316 31.673 31.823 0.275 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.057 118.866 118.700 0.372 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.610 175.510 0.250 0.000 1.018 304 N CA 1.165 54.441 53.050 0.376 0.000 0.858 304 N CB -0.349 38.399 38.487 0.435 0.000 0.989 304 N HN 0.501 nan 8.380 nan 0.000 0.426 305 Q N 0.969 120.923 119.800 0.256 0.000 2.084 305 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 305 Q C 2.334 178.425 176.000 0.151 0.000 0.978 305 Q CA 0.790 56.710 55.803 0.195 0.000 0.844 305 Q CB -0.315 28.552 28.738 0.216 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.260 120.933 120.570 0.171 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.108 178.310 176.117 0.142 0.000 1.102 306 I CA 0.605 61.990 61.300 0.141 0.000 1.385 306 I CB -0.242 37.846 38.000 0.147 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.614 121.268 120.570 0.140 0.000 2.252 307 I HA -0.292 3.878 4.170 0.000 0.000 0.245 307 I C 2.568 178.770 176.117 0.142 0.000 1.102 307 I CA 1.550 62.913 61.300 0.104 0.000 1.385 307 I CB -1.163 36.846 38.000 0.014 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.869 120.742 119.800 0.122 0.000 2.226 308 Q HA -0.150 4.189 4.340 0.000 0.000 0.204 308 Q C 1.997 178.061 176.000 0.106 0.000 0.975 308 Q CA 1.597 57.463 55.803 0.104 0.000 0.866 308 Q CB 0.068 28.859 28.738 0.088 0.000 0.915 308 Q HN 0.492 nan 8.270 nan 0.000 0.440 309 A N 0.312 123.198 122.820 0.110 0.000 2.235 309 A HA 0.012 4.332 4.320 0.000 0.000 0.208 309 A C 1.426 179.075 177.584 0.109 0.000 1.172 309 A CA 0.706 52.799 52.037 0.093 0.000 0.786 309 A CB -0.284 18.765 19.000 0.081 0.000 0.804 309 A HN 0.610 nan 8.150 nan 0.000 0.479 310 M N -4.040 115.656 119.600 0.160 0.000 2.314 310 M HA 0.620 5.100 4.480 0.000 0.000 0.206 310 M C 0.365 176.774 176.300 0.180 0.000 1.539 310 M CA 0.238 55.647 55.300 0.181 0.000 1.845 310 M CB 0.308 33.073 32.600 0.275 0.000 1.080 310 M HN 0.247 nan 8.290 nan 0.000 0.885 311 S N 1.270 117.141 115.700 0.286 0.000 2.818 311 S HA 0.054 4.524 4.470 0.000 0.000 0.848 311 S C -0.942 173.672 174.600 0.022 0.000 0.793 311 S CA 0.520 58.862 58.200 0.235 0.000 1.537 311 S CB -0.817 62.497 63.200 0.190 0.000 1.099 311 S HN 0.948 nan 8.310 nan 0.000 0.425 312 K N 0.000 120.329 120.400 -0.119 0.000 2.780 312 K HA 0.000 4.320 4.320 0.000 0.000 0.191 312 K CA 0.000 56.208 56.287 -0.131 0.000 0.838 312 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543