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_H 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 0.000 177.292 177.300 -0.013 0.000 1.155 58 P CA 0.000 63.093 63.100 -0.013 0.000 0.800 58 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 59 I N -0.126 120.436 120.570 -0.013 0.000 2.619 59 I HA 0.266 4.436 4.170 0.000 0.000 0.292 59 I C 0.125 176.233 176.117 -0.014 0.000 1.100 59 I CA -0.603 60.689 61.300 -0.014 0.000 1.043 59 I CB 2.441 40.432 38.000 -0.015 0.000 1.239 59 I HN 0.294 nan 8.210 nan 0.000 0.420 60 T N 3.707 118.253 114.554 -0.014 0.000 2.923 60 T HA 0.007 4.357 4.350 0.000 0.000 0.304 60 T C 1.089 175.779 174.700 -0.017 0.000 1.044 60 T CA 0.460 62.551 62.100 -0.014 0.000 1.141 60 T CB 0.586 69.446 68.868 -0.014 0.000 1.023 60 T HN 0.954 nan 8.240 nan 0.000 0.533 61 G N 1.708 110.499 108.800 -0.017 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 0.601 175.488 174.900 -0.021 0.000 1.137 61 G CA -0.286 44.802 45.100 -0.019 0.000 0.763 61 G HN 0.809 nan 8.290 nan 0.000 0.549 62 S N -0.164 115.524 115.700 -0.021 0.000 2.549 62 S HA 0.250 4.720 4.470 0.000 0.000 0.286 62 S C 0.417 174.998 174.600 -0.031 0.000 1.314 62 S CA -0.364 57.822 58.200 -0.023 0.000 1.062 62 S CB 1.245 64.432 63.200 -0.020 0.000 0.865 62 S HN 0.034 nan 8.310 nan 0.000 0.498 63 M N 3.222 122.802 119.600 -0.034 0.000 3.586 63 M HA 0.190 4.670 4.480 0.000 0.000 0.225 63 M C 0.900 177.169 176.300 -0.051 0.000 1.428 63 M CA -0.375 54.897 55.300 -0.047 0.000 1.613 63 M CB -0.845 31.730 32.600 -0.041 0.000 1.063 63 M HN 0.856 nan 8.290 nan 0.000 0.593 64 D N 1.492 121.860 120.400 -0.053 0.000 2.218 64 D HA -0.140 4.500 4.640 0.000 0.000 0.204 64 D C 0.230 176.487 176.300 -0.071 0.000 0.976 64 D CA 1.840 55.810 54.000 -0.050 0.000 0.853 64 D CB 0.157 40.930 40.800 -0.044 0.000 0.939 64 D HN 0.739 nan 8.370 nan 0.000 0.481 65 T N -2.751 111.739 114.554 -0.107 0.000 3.803 65 T HA -0.128 4.223 4.350 0.000 0.000 0.376 65 T C -0.124 174.447 174.700 -0.216 0.000 0.761 65 T CA 0.522 62.518 62.100 -0.173 0.000 1.962 65 T CB -2.635 66.159 68.868 -0.123 0.000 1.780 65 T HN 0.445 nan 8.240 nan 0.000 0.771 66 A N 1.231 123.923 122.820 -0.214 0.000 2.356 66 A HA 0.717 5.037 4.320 0.000 0.000 0.310 66 A C -0.353 177.119 177.584 -0.187 0.000 1.075 66 A CA -1.129 50.824 52.037 -0.140 0.000 0.746 66 A CB 1.028 20.003 19.000 -0.041 0.000 1.221 66 A HN 0.531 nan 8.150 nan 0.000 0.443 67 Y N 1.264 121.565 120.300 0.002 0.000 2.377 67 Y HA 0.349 4.899 4.550 0.000 0.000 0.330 67 Y C 1.292 177.192 175.900 0.000 0.000 1.108 67 Y CA 0.667 58.768 58.100 0.002 0.000 1.308 67 Y CB 1.303 39.765 38.460 0.003 0.000 1.216 67 Y HN 0.749 nan 8.280 nan 0.000 0.518 68 A N 3.484 126.378 122.820 0.122 0.000 2.345 68 A HA 0.071 4.391 4.320 0.000 0.000 0.225 68 A C 0.272 177.893 177.584 0.063 0.000 1.243 68 A CA 0.027 52.105 52.037 0.068 0.000 0.875 68 A CB -1.015 18.005 19.000 0.032 0.000 0.929 68 A HN 0.936 nan 8.150 nan 0.000 0.502 69 N N -0.374 118.380 118.700 0.089 0.000 3.908 69 N HA -0.257 4.483 4.740 0.000 0.000 0.314 69 N C -0.089 175.438 175.510 0.028 0.000 2.092 69 N CA 1.476 54.560 53.050 0.058 0.000 3.166 69 N CB -1.223 37.293 38.487 0.047 0.000 0.268 69 N HN 1.416 nan 8.380 nan 0.000 0.907 70 S N 1.952 117.663 115.700 0.020 0.000 4.074 70 S HA -0.274 4.196 4.470 0.000 0.000 0.626 70 S C 0.875 175.466 174.600 -0.015 0.000 1.989 70 S CA 3.141 61.341 58.200 -0.001 0.000 4.158 70 S CB -1.681 61.515 63.200 -0.006 0.000 0.211 70 S HN 2.271 nan 8.310 nan 0.000 0.599 71 T N -0.340 114.185 114.554 -0.049 0.000 5.358 71 T HA -0.076 4.274 4.350 0.000 0.000 0.267 71 T C 1.020 175.625 174.700 -0.158 0.000 2.217 71 T CA 0.769 62.827 62.100 -0.069 0.000 3.803 71 T CB -1.153 67.692 68.868 -0.038 0.000 0.254 71 T HN 0.669 nan 8.240 nan 0.000 0.400 72 Q N 1.079 120.748 119.800 -0.219 0.000 2.364 72 Q HA 0.019 4.359 4.340 0.000 0.000 0.207 72 Q C 1.295 176.924 176.000 -0.619 0.000 0.970 72 Q CA 1.123 56.623 55.803 -0.504 0.000 0.888 72 Q CB -0.159 28.293 28.738 -0.476 0.000 0.951 72 Q HN 0.615 nan 8.270 nan 0.000 0.469 73 E N 0.216 120.272 120.200 -0.240 0.000 2.437 73 E HA -0.024 4.326 4.350 0.000 0.000 0.189 73 E C 0.659 177.206 176.600 -0.089 0.000 1.054 73 E CA 0.068 56.414 56.400 -0.091 0.000 0.874 73 E CB 0.352 30.052 29.700 -0.001 0.000 1.011 73 E HN 0.388 nan 8.360 nan 0.000 0.474 74 E N -0.532 119.580 120.200 -0.146 0.000 2.332 74 E HA 0.026 4.376 4.350 0.000 0.000 0.202 74 E C 1.524 178.039 176.600 -0.142 0.000 0.877 74 E CA 0.402 56.743 56.400 -0.099 0.000 0.979 74 E CB 0.519 30.180 29.700 -0.065 0.000 0.969 74 E HN 0.011 nan 8.360 nan 0.000 0.495 75 T N 0.905 115.304 114.554 -0.258 0.000 2.904 75 T HA -0.017 4.333 4.350 0.000 0.000 0.267 75 T C 1.490 175.877 174.700 -0.522 0.000 1.059 75 T CA 0.772 62.681 62.100 -0.317 0.000 1.137 75 T CB -0.225 68.407 68.868 -0.393 0.000 0.879 75 T HN 0.109 nan 8.240 nan 0.000 0.467 76 F N 1.019 120.625 119.950 -0.574 0.000 2.134 76 F HA -0.032 4.495 4.527 0.000 0.000 0.299 76 F C 2.148 177.662 175.800 -0.476 0.000 1.097 76 F CA 0.618 58.138 58.000 -0.799 0.000 1.264 76 F CB -0.314 38.354 39.000 -0.554 0.000 1.001 76 F HN 0.082 nan 8.300 nan 0.000 0.479 77 L N -0.905 120.271 121.223 -0.079 0.000 2.044 77 L HA -0.134 4.206 4.340 0.000 0.000 0.205 77 L C 2.114 178.963 176.870 -0.035 0.000 1.075 77 L CA 1.430 56.242 54.840 -0.046 0.000 0.747 77 L CB -0.916 41.130 42.059 -0.022 0.000 0.903 77 L HN 0.043 nan 8.230 nan 0.000 0.435 78 T N -1.105 113.425 114.554 -0.039 0.000 3.044 78 T HA 0.054 4.404 4.350 0.000 0.000 0.250 78 T C 0.856 175.589 174.700 0.056 0.000 1.081 78 T CA 0.306 62.411 62.100 0.009 0.000 1.040 78 T CB 0.100 68.973 68.868 0.009 0.000 0.962 78 T HN 0.376 nan 8.240 nan 0.000 0.506 79 S N 1.737 117.476 115.700 0.066 0.000 2.681 79 S HA 0.616 5.086 4.470 0.000 0.000 0.299 79 S C -0.091 174.735 174.600 0.376 0.000 1.113 79 S CA -0.841 57.503 58.200 0.240 0.000 1.013 79 S CB 1.451 64.940 63.200 0.481 0.000 1.076 79 S HN 0.262 nan 8.310 nan 0.000 0.534 80 T N -0.039 114.776 114.554 0.435 0.000 2.867 80 T HA 0.652 5.002 4.350 0.000 0.000 0.282 80 T C -0.724 174.248 174.700 0.455 0.000 1.000 80 T CA -0.793 61.577 62.100 0.451 0.000 1.042 80 T CB 1.013 70.054 68.868 0.289 0.000 0.973 80 T HN 0.614 nan 8.240 nan 0.000 0.465 81 L N 2.258 123.625 121.223 0.239 0.000 2.325 81 L HA 0.655 4.995 4.340 0.000 0.000 0.281 81 L C -1.182 175.666 176.870 -0.038 0.000 1.004 81 L CA -0.762 54.034 54.840 -0.073 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 6.004 124.631 118.600 0.045 0.000 2.301 82 c HA 0.543 5.113 4.570 0.000 0.000 0.323 82 c C -0.050 174.001 174.090 -0.065 0.000 1.265 82 c CA -1.004 55.322 56.329 -0.006 0.000 1.503 82 c CB 0.488 43.075 42.510 0.129 0.000 2.195 82 c HN 0.671 nan 8.230 nan 0.000 0.477 83 L N 4.213 125.302 121.223 -0.223 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.920 175.915 176.870 -0.059 0.000 1.044 83 L CA -0.302 54.531 54.840 -0.011 0.000 0.807 83 L CB 0.562 42.668 42.059 0.078 0.000 1.192 83 L HN 0.614 nan 8.230 nan 0.000 0.425 84 Y N 3.468 123.897 120.300 0.215 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.120 175.924 175.900 0.241 0.000 0.992 84 Y CA -0.688 57.493 58.100 0.136 0.000 1.121 84 Y CB 1.149 39.656 38.460 0.078 0.000 1.184 84 Y HN 0.391 nan 8.280 nan 0.000 0.469 85 Y N 1.896 122.339 120.300 0.239 0.000 2.638 85 Y HA 0.832 5.382 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 -3.643 54.435 58.100 -0.037 0.000 1.068 85 Y CB 1.139 39.623 38.460 0.040 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 -0.034 177.020 177.300 -0.410 0.000 1.259 86 P CA -0.195 62.300 63.100 -1.010 0.000 0.826 86 P CB 2.145 33.522 31.700 -0.538 0.000 1.064 87 T N 0.865 115.242 114.554 -0.294 0.000 2.622 87 T HA -0.196 4.154 4.350 0.000 0.000 0.266 87 T C 1.608 176.197 174.700 -0.185 0.000 1.047 87 T CA 2.170 64.181 62.100 -0.148 0.000 1.159 87 T CB -0.817 68.001 68.868 -0.084 0.000 0.863 87 T HN 0.596 nan 8.240 nan 0.000 0.422 88 E N 2.032 122.144 120.200 -0.147 0.000 2.169 88 E HA -0.248 4.102 4.350 0.000 0.000 0.202 88 E C 2.410 178.821 176.600 -0.315 0.000 1.016 88 E CA 1.288 57.625 56.400 -0.104 0.000 0.817 88 E CB -0.544 29.186 29.700 0.049 0.000 0.736 88 E HN 0.545 nan 8.360 nan 0.000 0.462 89 A N 1.990 124.376 122.820 -0.723 0.000 1.851 89 A HA -0.101 4.219 4.320 0.000 0.000 0.216 89 A C 2.567 179.489 177.584 -1.102 0.000 1.195 89 A CA 2.224 53.217 52.037 -1.740 0.000 0.622 89 A CB -0.942 16.864 19.000 -1.990 0.000 0.831 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -1.291 121.034 122.820 -0.824 0.000 1.898 90 A HA -0.045 4.275 4.320 0.000 0.000 0.216 90 A C 2.281 179.503 177.584 -0.603 0.000 1.181 90 A CA 2.223 53.697 52.037 -0.938 0.000 0.620 90 A CB -1.323 17.404 19.000 -0.455 0.000 0.819 90 A HN 0.450 nan 8.150 nan 0.000 0.442 91 T N -0.303 114.049 114.554 -0.337 0.000 2.759 91 T HA -0.186 4.164 4.350 0.000 0.000 0.269 91 T C 1.782 176.387 174.700 -0.158 0.000 1.042 91 T CA 1.611 63.599 62.100 -0.186 0.000 1.140 91 T CB -0.246 68.566 68.868 -0.093 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.311 120.417 120.200 -0.158 0.000 2.268 92 E HA -0.046 4.304 4.350 0.000 0.000 0.195 92 E C 1.958 178.522 176.600 -0.061 0.000 0.995 92 E CA 0.555 56.944 56.400 -0.018 0.000 0.836 92 E CB -0.157 29.655 29.700 0.186 0.000 0.763 92 E HN 0.518 nan 8.360 nan 0.000 0.491 93 I N 0.635 121.025 120.570 -0.299 0.000 2.500 93 I HA -0.150 4.020 4.170 0.000 0.000 0.252 93 I C 0.807 176.907 176.117 -0.028 0.000 1.142 93 I CA 0.381 61.497 61.300 -0.308 0.000 1.451 93 I CB -0.059 37.305 38.000 -1.060 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.407 120.035 118.700 -0.119 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.522 175.016 175.510 0.047 0.000 1.097 94 N CA 0.756 53.793 53.050 -0.022 0.000 0.710 94 N CB -0.906 37.593 38.487 0.020 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.105 119.344 120.400 0.082 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.482 176.901 176.300 0.197 0.000 1.041 95 D CA -0.516 53.581 54.000 0.163 0.000 0.861 95 D CB 0.670 41.639 40.800 0.282 0.000 1.394 95 D HN 0.065 nan 8.370 nan 0.000 0.473 96 N N 0.252 119.022 118.700 0.118 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.704 176.228 175.510 0.023 0.000 1.078 96 N CA 0.378 53.471 53.050 0.073 0.000 0.902 96 N CB 0.388 38.892 38.487 0.028 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.537 115.192 115.700 0.049 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.397 175.965 174.600 -0.053 0.000 1.031 97 S CA -0.958 57.215 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 3.172 124.383 121.300 -0.147 0.000 2.358 98 W HA -0.017 4.643 4.660 0.000 0.000 0.303 98 W C 0.909 177.148 176.519 -0.466 0.000 1.208 98 W CA 0.966 58.182 57.345 -0.215 0.000 1.274 98 W CB -0.882 28.329 29.460 -0.415 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 -0.972 0.000 1.048 99 K CA 2.013 57.148 56.287 -1.919 0.000 0.930 99 K CB -0.567 30.855 32.500 -1.797 0.000 0.716 99 K HN 0.043 nan 8.250 nan 0.000 0.444 100 D N 0.778 120.845 120.400 -0.555 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.664 177.868 176.300 -0.160 0.000 0.985 100 D CA 1.534 55.368 54.000 -0.275 0.000 0.826 100 D CB -0.155 40.533 40.800 -0.187 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 -0.042 0.000 1.040 101 T CA 1.191 63.277 62.100 -0.023 0.000 1.156 101 T CB -0.485 68.434 68.868 0.086 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.901 122.070 121.223 -0.089 0.000 2.127 102 L HA -0.130 4.210 4.340 0.000 0.000 0.211 102 L C 2.818 179.680 176.870 -0.013 0.000 1.089 102 L CA 0.982 55.749 54.840 -0.122 0.000 0.757 102 L CB -0.601 41.384 42.059 -0.124 0.000 0.899 102 L HN 0.266 nan 8.230 nan 0.000 0.434 103 S N -0.896 114.855 115.700 0.084 0.000 2.383 103 S HA -0.158 4.312 4.470 0.000 0.000 0.227 103 S C 1.934 176.632 174.600 0.163 0.000 1.026 103 S CA 0.901 59.241 58.200 0.233 0.000 0.981 103 S CB -0.094 63.180 63.200 0.123 0.000 0.818 103 S HN 0.430 nan 8.310 nan 0.000 0.472 104 Q N 0.963 120.800 119.800 0.061 0.000 2.119 104 Q HA 0.107 4.447 4.340 0.000 0.000 0.201 104 Q C 2.208 178.239 176.000 0.051 0.000 0.972 104 Q CA 0.812 56.643 55.803 0.047 0.000 0.847 104 Q CB -0.598 28.148 28.738 0.013 0.000 0.903 104 Q HN 0.494 nan 8.270 nan 0.000 0.433 105 L N -0.597 120.630 121.223 0.007 0.000 2.191 105 L HA -0.101 4.239 4.340 0.000 0.000 0.212 105 L C 2.115 178.987 176.870 0.002 0.000 1.103 105 L CA 0.810 55.628 54.840 -0.037 0.000 0.769 105 L CB -0.372 41.603 42.059 -0.140 0.000 0.908 105 L HN 0.132 nan 8.230 nan 0.000 0.438 106 F N -0.326 119.645 119.950 0.035 0.000 2.502 106 F HA -0.133 4.394 4.527 0.000 0.000 0.298 106 F C 2.139 177.983 175.800 0.074 0.000 1.111 106 F CA 0.230 58.257 58.000 0.044 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 -0.990 120.366 121.223 0.221 0.000 2.093 107 L HA -0.210 4.130 4.340 0.000 0.000 0.208 107 L C 2.563 179.460 176.870 0.045 0.000 1.085 107 L CA 1.410 56.315 54.840 0.109 0.000 0.755 107 L CB -1.159 40.937 42.059 0.062 0.000 0.904 107 L HN 0.111 nan 8.230 nan 0.000 0.435 108 T N -0.121 114.469 114.554 0.059 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 0.015 0.000 1.040 108 T CA 1.467 63.584 62.100 0.027 0.000 1.156 108 T CB -0.000 68.886 68.868 0.030 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.487 120.942 120.400 0.092 0.000 2.574 109 K HA 0.101 4.421 4.320 0.000 0.000 0.193 109 K C 1.364 177.832 176.600 -0.220 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 0.343 0.000 0.795 109 K HN 0.643 nan 8.250 nan 0.000 0.491 110 G N 0.766 109.351 108.800 -0.358 0.000 2.167 110 G HA2 -0.171 3.789 3.960 0.000 0.000 0.194 110 G HA3 -0.171 3.789 3.960 0.000 0.000 0.194 110 G C -0.964 173.348 174.900 -0.980 0.000 1.027 110 G CA -0.499 44.002 45.100 -0.998 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.446 122.526 121.300 -0.366 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 54.596 57.345 -0.164 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 1.109 178.459 177.300 0.084 0.000 1.186 112 P CA 0.880 64.014 63.100 0.056 0.000 0.767 112 P CB 1.075 32.794 31.700 0.032 0.000 0.820 113 T N 0.936 115.524 114.554 0.056 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 0.041 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 0.198 109.002 108.800 0.007 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 1.579 176.458 174.900 -0.035 0.000 1.151 114 G CA 0.839 45.920 45.100 -0.032 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.838 114.888 115.700 0.042 0.000 2.362 115 S HA 0.062 4.532 4.470 0.000 0.000 0.221 115 S C 1.110 175.776 174.600 0.110 0.000 1.032 115 S CA 0.218 58.515 58.200 0.162 0.000 0.973 115 S CB 0.010 63.394 63.200 0.306 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.506 122.370 119.914 -0.083 0.000 2.465 116 V HA 0.399 4.519 4.120 0.000 0.000 0.279 116 V C -1.065 174.866 176.094 -0.271 0.000 1.045 116 V CA -0.543 61.623 62.300 -0.223 0.000 0.938 116 V CB 0.568 32.108 31.823 -0.471 0.000 0.986 116 V HN 0.381 nan 8.190 nan 0.000 0.467 117 Y N 3.871 124.048 120.300 -0.205 0.000 2.409 117 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 117 Y C -0.411 175.291 175.900 -0.329 0.000 1.033 117 Y CA -1.217 56.819 58.100 -0.108 0.000 1.094 117 Y CB 1.578 40.037 38.460 -0.001 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.073 123.051 119.950 0.047 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.336 175.425 175.800 -0.065 0.000 1.096 118 F CA -1.264 56.771 58.000 0.059 0.000 1.060 118 F CB 0.747 39.767 39.000 0.034 0.000 1.282 118 F HN 0.100 nan 8.300 nan 0.000 0.450 119 K N 2.732 123.005 120.400 -0.213 0.000 2.213 119 K HA 0.311 4.631 4.320 0.000 0.000 0.270 119 K C -0.152 176.151 176.600 -0.495 0.000 1.002 119 K CA -0.467 55.639 56.287 -0.303 0.000 0.868 119 K CB 1.195 33.461 32.500 -0.390 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.239 123.215 120.200 -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 -0.122 0.000 1.008 120 E CA -0.599 55.538 56.400 -0.438 0.000 0.814 120 E CB 0.106 29.697 29.700 -0.181 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.160 120.397 120.300 -0.104 0.000 2.316 121 Y HA 0.221 4.771 4.550 0.000 0.000 0.331 121 Y C 1.292 177.210 175.900 0.031 0.000 1.083 121 Y CA -0.778 57.351 58.100 0.049 0.000 1.206 121 Y CB 0.786 39.304 38.460 0.097 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.433 113.194 114.554 0.122 0.000 3.100 122 T HA 0.118 4.468 4.350 0.000 0.000 0.253 122 T C -0.268 174.507 174.700 0.125 0.000 1.118 122 T CA 0.430 62.542 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 0.828 nan 8.240 nan 0.000 0.515 123 D N -0.519 120.085 120.400 0.340 0.000 2.609 123 D HA 0.281 4.921 4.640 0.000 0.000 0.239 123 D C 0.670 177.232 176.300 0.437 0.000 1.229 123 D CA -1.096 53.106 54.000 0.337 0.000 0.808 123 D CB 0.611 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 0.622 121.374 120.570 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 1.468 62.868 61.300 0.166 0.000 1.425 124 I CB -0.260 37.814 38.000 0.124 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.425 125 A N -0.193 122.703 122.820 0.127 0.000 1.872 125 A HA -0.196 4.124 4.320 0.000 0.000 0.214 125 A C 2.500 180.126 177.584 0.070 0.000 1.187 125 A CA 2.021 54.104 52.037 0.076 0.000 0.614 125 A CB -0.706 18.332 19.000 0.064 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.420 114.354 115.700 0.123 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 1.477 59.742 58.200 0.109 0.000 0.988 126 S CB -0.547 62.736 63.200 0.138 0.000 0.838 126 S HN 0.587 nan 8.310 nan 0.000 0.462 127 F N 3.198 123.160 119.950 0.020 0.000 2.126 127 F HA -0.135 4.392 4.527 0.000 0.000 0.299 127 F C 2.497 178.226 175.800 -0.119 0.000 1.096 127 F CA 2.053 60.014 58.000 -0.064 0.000 1.255 127 F CB -0.985 37.829 39.000 -0.311 0.000 0.997 127 F HN 0.384 nan 8.300 nan 0.000 0.479 128 S N 0.004 115.573 115.700 -0.220 0.000 2.419 128 S HA -0.099 4.371 4.470 0.000 0.000 0.235 128 S C 1.138 175.562 174.600 -0.293 0.000 1.019 128 S CA 0.803 58.817 58.200 -0.311 0.000 0.982 128 S CB -1.536 61.595 63.200 -0.115 0.000 0.789 128 S HN 0.108 nan 8.310 nan 0.000 0.490 129 V N 3.057 122.856 119.914 -0.192 0.000 3.503 129 V HA 0.030 4.150 4.120 0.000 0.000 0.300 129 V C 0.503 176.490 176.094 -0.178 0.000 1.099 129 V CA -0.170 62.040 62.300 -0.150 0.000 1.117 129 V CB -0.161 31.613 31.823 -0.080 0.000 1.122 129 V HN 0.416 nan 8.190 nan 0.000 0.476 130 D N 1.692 122.014 120.400 -0.131 0.000 3.267 130 D HA -0.121 4.519 4.640 0.000 0.000 0.197 130 D C -2.044 174.172 176.300 -0.140 0.000 1.236 130 D CA 0.253 54.184 54.000 -0.114 0.000 0.604 130 D CB -0.998 39.760 40.800 -0.069 0.000 0.989 130 D HN 0.445 nan 8.370 nan 0.000 0.409 131 P HA -0.084 nan 4.420 nan 0.000 0.256 131 P C -0.150 177.064 177.300 -0.143 0.000 1.189 131 P CA 0.471 63.413 63.100 -0.264 0.000 0.808 131 P CB 0.484 31.980 31.700 -0.341 0.000 0.793 132 Q N 3.360 123.111 119.800 -0.082 0.000 2.647 132 Q HA 0.255 4.595 4.340 0.000 0.000 0.400 132 Q C 0.249 176.296 176.000 0.078 0.000 0.959 132 Q CA -0.743 55.062 55.803 0.002 0.000 1.079 132 Q CB 0.425 29.183 28.738 0.032 0.000 1.351 132 Q HN 0.533 nan 8.270 nan 0.000 0.411 133 L N 1.596 122.832 121.223 0.023 0.000 2.776 133 L HA -0.205 4.135 4.340 0.000 0.000 0.283 133 L C 1.109 178.085 176.870 0.177 0.000 1.194 133 L CA 0.504 55.403 54.840 0.098 0.000 0.947 133 L CB -0.228 41.834 42.059 0.003 0.000 1.255 133 L HN 0.505 nan 8.230 nan 0.000 0.481 134 Y N 4.803 125.198 120.300 0.158 0.000 2.347 134 Y HA -0.005 4.545 4.550 0.000 0.000 0.294 134 Y C 1.508 177.384 175.900 -0.039 0.000 1.117 134 Y CA 0.110 58.225 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 0.737 nan 8.280 nan 0.000 0.546 135 c N -0.165 118.417 118.600 -0.030 0.000 2.407 135 c HA 0.388 4.958 4.570 0.000 0.000 0.366 135 c C 1.580 175.646 174.090 -0.039 0.000 1.213 135 c CA -0.749 55.505 56.329 -0.125 0.000 2.011 135 c CB 1.200 43.737 42.510 0.044 0.000 2.306 135 c HN 0.442 nan 8.230 nan 0.000 0.527 136 D N 0.165 120.548 120.400 -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 2.138 56.083 54.000 -0.093 0.000 0.841 136 D CB -0.294 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 0.101 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 1.183 39.723 38.460 0.133 0.000 1.180 137 Y HN -0.237 nan 8.280 nan 0.000 0.458 138 N N 2.556 121.416 118.700 0.267 0.000 2.407 138 N HA 0.417 5.157 4.740 0.000 0.000 0.277 138 N C -1.658 174.017 175.510 0.275 0.000 0.995 138 N CA -0.495 52.746 53.050 0.319 0.000 0.903 138 N CB 3.010 41.665 38.487 0.280 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.847 122.942 119.914 0.301 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 8.333 128.394 119.914 0.245 0.000 2.394 140 V HA 0.564 4.684 4.120 0.000 0.000 0.282 140 V C -0.570 175.631 176.094 0.179 0.000 1.031 140 V CA -0.579 61.853 62.300 0.219 0.000 0.881 140 V CB 1.577 33.430 31.823 0.050 0.000 0.982 140 V HN 0.831 nan 8.190 nan 0.000 0.451 141 L N 8.178 129.553 121.223 0.255 0.000 2.260 141 L HA 0.539 4.879 4.340 0.000 0.000 0.289 141 L C 0.145 177.224 176.870 0.347 0.000 1.057 141 L CA 0.542 55.554 54.840 0.287 0.000 0.811 141 L CB 1.131 43.391 42.059 0.335 0.000 1.184 141 L HN 0.596 nan 8.230 nan 0.000 0.429 142 M N 4.229 123.990 119.600 0.268 0.000 2.181 142 M HA 0.354 4.834 4.480 0.000 0.000 0.323 142 M C -0.179 176.285 176.300 0.275 0.000 1.004 142 M CA -0.596 54.859 55.300 0.258 0.000 0.941 142 M CB 1.871 34.548 32.600 0.128 0.000 1.579 142 M HN 0.345 nan 8.290 nan 0.000 0.427 143 K N 3.562 124.160 120.400 0.331 0.000 2.253 143 K HA 0.225 4.545 4.320 0.000 0.000 0.277 143 K C -1.113 175.618 176.600 0.218 0.000 1.053 143 K CA -0.378 56.068 56.287 0.265 0.000 0.892 143 K CB 0.959 33.670 32.500 0.352 0.000 1.102 143 K HN 0.749 nan 8.250 nan 0.000 0.469 144 Y N 4.803 125.108 120.300 0.008 0.000 2.802 144 Y HA -0.100 4.450 4.550 0.000 0.000 0.351 144 Y C -0.766 175.110 175.900 -0.041 0.000 1.237 144 Y CA -0.198 57.892 58.100 -0.016 0.000 1.599 144 Y CB 0.360 38.796 38.460 -0.039 0.000 1.214 144 Y HN 0.439 nan 8.280 nan 0.000 0.520 145 D N 6.112 126.834 120.400 0.537 0.000 2.440 145 D HA 0.255 4.895 4.640 0.000 0.000 0.239 145 D C 0.546 177.051 176.300 0.341 0.000 1.084 145 D CA -0.105 54.106 54.000 0.352 0.000 0.843 145 D CB 1.895 42.799 40.800 0.173 0.000 1.097 145 D HN 0.750 nan 8.370 nan 0.000 0.531 146 A N 1.772 124.938 122.820 0.576 0.000 2.066 146 A HA -0.092 4.228 4.320 0.000 0.000 0.218 146 A C 1.855 179.492 177.584 0.089 0.000 1.157 146 A CA 1.146 53.371 52.037 0.312 0.000 0.670 146 A CB -0.083 19.223 19.000 0.511 0.000 0.804 146 A HN 0.463 nan 8.150 nan 0.000 0.453 147 T N -0.007 114.605 114.554 0.098 0.000 3.043 147 T HA 0.124 4.474 4.350 0.000 0.000 0.263 147 T C 1.444 176.164 174.700 0.032 0.000 1.094 147 T CA 0.711 62.842 62.100 0.052 0.000 1.127 147 T CB -0.162 68.737 68.868 0.052 0.000 0.905 147 T HN 0.375 nan 8.240 nan 0.000 0.490 148 L N 1.681 122.927 121.223 0.038 0.000 2.558 148 L HA 0.053 4.393 4.340 0.000 0.000 0.225 148 L C 2.718 179.588 176.870 0.001 0.000 1.128 148 L CA 0.133 54.991 54.840 0.030 0.000 0.868 148 L CB -0.683 41.410 42.059 0.056 0.000 1.006 148 L HN 0.394 nan 8.230 nan 0.000 0.454 149 Q N 0.763 120.539 119.800 -0.039 0.000 2.129 149 Q HA -0.349 3.991 4.340 0.000 0.000 0.218 149 Q C 2.073 178.048 176.000 -0.042 0.000 1.040 149 Q CA 2.477 58.231 55.803 -0.080 0.000 0.913 149 Q CB -1.023 27.648 28.738 -0.112 0.000 1.030 149 Q HN 0.441 nan 8.270 nan 0.000 0.419 150 L N 1.587 122.795 121.223 -0.025 0.000 2.201 150 L HA -0.120 4.220 4.340 0.000 0.000 0.212 150 L C 1.500 178.368 176.870 -0.004 0.000 1.105 150 L CA 2.012 56.844 54.840 -0.013 0.000 0.775 150 L CB -0.372 41.683 42.059 -0.007 0.000 0.913 150 L HN 0.232 nan 8.230 nan 0.000 0.440 151 D N -0.775 119.626 120.400 0.002 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.218 178.526 176.300 0.013 0.000 0.978 151 D CA 1.606 55.612 54.000 0.010 0.000 0.833 151 D CB -0.137 40.677 40.800 0.024 0.000 0.961 151 D HN 0.405 nan 8.370 nan 0.000 0.470 152 M N 0.435 120.043 119.600 0.014 0.000 2.132 152 M HA -0.107 4.373 4.480 0.000 0.000 0.263 152 M C 2.297 178.606 176.300 0.015 0.000 1.065 152 M CA 1.000 56.312 55.300 0.020 0.000 1.122 152 M CB -0.170 32.435 32.600 0.008 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.263 115.964 115.700 0.003 0.000 2.356 153 S HA -0.108 4.362 4.470 0.000 0.000 0.223 153 S C 1.779 176.390 174.600 0.018 0.000 1.032 153 S CA 1.075 59.280 58.200 0.008 0.000 1.005 153 S CB -0.319 62.881 63.200 -0.000 0.000 0.867 153 S HN 0.413 nan 8.310 nan 0.000 0.449 154 E N 1.051 121.253 120.200 0.004 0.000 2.106 154 E HA -0.050 4.300 4.350 0.000 0.000 0.192 154 E C 2.098 178.682 176.600 -0.027 0.000 0.984 154 E CA 0.556 56.948 56.400 -0.013 0.000 0.806 154 E CB -0.484 29.199 29.700 -0.029 0.000 0.750 154 E HN 0.345 nan 8.360 nan 0.000 0.458 155 L N 0.784 121.996 121.223 -0.017 0.000 2.109 155 L HA -0.021 4.319 4.340 0.000 0.000 0.207 155 L C 2.181 179.059 176.870 0.012 0.000 1.086 155 L CA 1.670 56.493 54.840 -0.028 0.000 0.760 155 L CB -0.561 41.510 42.059 0.020 0.000 0.910 155 L HN 0.033 nan 8.230 nan 0.000 0.437 156 A N -0.770 122.077 122.820 0.044 0.000 1.858 156 A HA -0.271 4.049 4.320 0.000 0.000 0.216 156 A C 2.110 179.747 177.584 0.088 0.000 1.190 156 A CA 1.794 53.869 52.037 0.064 0.000 0.617 156 A CB -1.046 17.986 19.000 0.055 0.000 0.827 156 A HN 0.509 nan 8.150 nan 0.000 0.443 157 D N -0.304 120.157 120.400 0.101 0.000 2.190 157 D HA -0.144 4.496 4.640 0.000 0.000 0.200 157 D C 1.733 178.248 176.300 0.359 0.000 0.992 157 D CA 1.251 55.368 54.000 0.196 0.000 0.854 157 D CB -0.169 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 -0.509 120.821 121.223 0.179 0.000 2.102 158 L HA 0.021 4.361 4.340 0.000 0.000 0.202 158 L C 2.540 179.519 176.870 0.183 0.000 1.076 158 L CA 0.448 55.370 54.840 0.135 0.000 0.761 158 L CB -0.156 41.799 42.059 -0.173 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.310 120.301 120.570 0.067 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.289 178.450 176.117 0.075 0.000 1.084 159 I CA 1.224 62.549 61.300 0.041 0.000 1.365 159 I CB -0.175 37.835 38.000 0.017 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.289 121.562 121.223 0.083 0.000 2.353 160 L HA -0.143 4.197 4.340 0.000 0.000 0.220 160 L C 0.419 177.309 176.870 0.033 0.000 1.133 160 L CA 1.031 55.907 54.840 0.059 0.000 0.798 160 L CB -0.703 41.390 42.059 0.057 0.000 0.922 160 L HN 0.352 nan 8.230 nan 0.000 0.445 161 N N -1.066 117.670 118.700 0.060 0.000 2.402 161 N HA 0.249 4.989 4.740 0.000 0.000 0.294 161 N C -0.683 174.766 175.510 -0.102 0.000 1.203 161 N CA -0.717 52.283 53.050 -0.084 0.000 0.838 161 N CB 1.432 39.776 38.487 -0.239 0.000 1.306 161 N HN -0.132 nan 8.380 nan 0.000 0.510 162 E N 0.622 120.669 120.200 -0.254 0.000 2.167 162 E HA 0.260 4.610 4.350 0.000 0.000 0.284 162 E C -1.732 174.688 176.600 -0.299 0.000 1.016 162 E CA -0.253 56.042 56.400 -0.175 0.000 0.817 162 E CB 0.465 30.080 29.700 -0.142 0.000 1.080 162 E HN 0.309 nan 8.360 nan 0.000 0.397 163 W N 4.023 125.301 121.300 -0.037 0.000 2.706 163 W HA 0.548 5.208 4.660 0.000 0.000 0.346 163 W C -1.125 175.376 176.519 -0.032 0.000 1.071 163 W CA -0.986 56.339 57.345 -0.033 0.000 1.206 163 W CB 1.347 30.785 29.460 -0.037 0.000 1.413 163 W HN 0.365 nan 8.180 nan 0.000 0.542 164 L N 3.553 124.928 121.223 0.253 0.000 2.376 164 L HA 0.719 5.059 4.340 0.000 0.000 0.275 164 L C -1.074 175.889 176.870 0.155 0.000 0.987 164 L CA -0.351 54.568 54.840 0.132 0.000 0.828 164 L CB 0.742 42.835 42.059 0.057 0.000 1.249 164 L HN 0.535 nan 8.230 nan 0.000 0.409 165 c N 2.940 121.594 118.600 0.090 0.000 2.889 165 c HA 0.736 5.306 4.570 0.000 0.000 0.307 165 c C -0.520 173.572 174.090 0.004 0.000 1.251 165 c CA -1.007 55.351 56.329 0.048 0.000 1.593 165 c CB 2.097 44.616 42.510 0.015 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.185 119.870 118.700 -0.024 0.000 2.405 166 N HA 0.631 5.371 4.740 0.000 0.000 0.285 166 N C -3.091 172.365 175.510 -0.090 0.000 1.262 166 N CA -0.871 52.148 53.050 -0.053 0.000 0.773 166 N CB 2.075 40.525 38.487 -0.061 0.000 1.490 166 N HN 0.453 nan 8.380 nan 0.000 0.486 167 P HA 0.408 nan 4.420 nan 0.000 0.286 167 P C -0.986 176.213 177.300 -0.168 0.000 1.261 167 P CA -0.282 62.752 63.100 -0.109 0.000 0.821 167 P CB 1.287 32.947 31.700 -0.067 0.000 1.013 168 M N 1.578 121.061 119.600 -0.194 0.000 2.383 168 M HA 0.279 4.759 4.480 0.000 0.000 0.325 168 M C -0.045 176.239 176.300 -0.026 0.000 1.092 168 M CA -0.394 54.753 55.300 -0.256 0.000 0.961 168 M CB 1.913 34.252 32.600 -0.436 0.000 1.672 168 M HN 0.218 nan 8.290 nan 0.000 0.438 169 D N 3.588 124.095 120.400 0.179 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.809 177.223 176.300 0.189 0.000 1.101 169 D CA -0.132 53.965 54.000 0.161 0.000 0.906 169 D CB 0.610 41.519 40.800 0.182 0.000 1.019 169 D HN 0.623 nan 8.370 nan 0.000 0.516 170 I N 1.416 122.043 120.570 0.095 0.000 2.315 170 I HA -0.297 3.873 4.170 0.000 0.000 0.251 170 I C 2.064 178.211 176.117 0.050 0.000 1.125 170 I CA 0.936 62.277 61.300 0.069 0.000 1.392 170 I CB -0.080 37.928 38.000 0.013 0.000 1.065 170 I HN 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.173 115.744 114.554 0.029 0.000 2.643 171 T HA -0.086 4.264 4.350 0.000 0.000 0.264 171 T C 1.757 176.420 174.700 -0.063 0.000 1.045 171 T CA 1.128 63.225 62.100 -0.006 0.000 1.155 171 T CB -0.091 68.773 68.868 -0.007 0.000 0.863 171 T HN 0.105 nan 8.240 nan 0.000 0.420 172 L N -1.283 119.883 121.223 -0.094 0.000 2.307 172 L HA 0.324 4.664 4.340 0.000 0.000 0.211 172 L C 0.026 176.374 176.870 -0.869 0.000 1.099 172 L CA 0.992 55.593 54.840 -0.399 0.000 0.816 172 L CB -0.956 40.913 42.059 -0.317 0.000 0.952 172 L HN 0.294 nan 8.230 nan 0.000 0.455 173 Y N -1.645 118.418 120.300 -0.394 0.000 2.609 173 Y HA 0.501 5.051 4.550 0.000 0.000 0.342 173 Y C -0.556 174.903 175.900 -0.736 0.000 1.058 173 Y CA -1.670 55.930 58.100 -0.833 0.000 1.055 173 Y CB 1.270 39.193 38.460 -0.895 0.000 1.292 173 Y HN -0.091 nan 8.280 nan 0.000 0.476 174 Y N -0.524 119.626 120.300 -0.250 0.000 2.335 174 Y HA 0.703 5.253 4.550 0.000 0.000 0.338 174 Y C -1.286 174.468 175.900 -0.244 0.000 0.977 174 Y CA -1.780 56.217 58.100 -0.172 0.000 1.114 174 Y CB 0.501 38.941 38.460 -0.033 0.000 1.182 174 Y HN 0.418 nan 8.280 nan 0.000 0.463 175 Y N 1.242 121.666 120.300 0.206 0.000 2.602 175 Y HA 0.447 4.997 4.550 0.000 0.000 0.330 175 Y C -0.150 175.870 175.900 0.199 0.000 1.114 175 Y CA -1.311 56.888 58.100 0.166 0.000 1.182 175 Y CB 2.007 40.522 38.460 0.092 0.000 1.305 175 Y HN 0.589 nan 8.280 nan 0.000 0.502 176 Q N 1.611 121.611 119.800 0.333 0.000 2.464 176 Q HA 0.300 4.640 4.340 0.000 0.000 0.256 176 Q C -1.422 174.664 176.000 0.143 0.000 1.020 176 Q CA -0.765 55.141 55.803 0.171 0.000 0.716 176 Q CB 0.980 29.782 28.738 0.106 0.000 1.230 176 Q HN 0.646 nan 8.270 nan 0.000 0.494 177 Q N 1.987 121.832 119.800 0.076 0.000 2.283 177 Q HA -0.028 4.312 4.340 0.000 0.000 0.301 177 Q C 0.031 176.009 176.000 -0.036 0.000 1.063 177 Q CA 1.209 56.983 55.803 -0.048 0.000 0.952 177 Q CB 0.971 29.509 28.738 -0.333 0.000 1.166 177 Q HN 0.770 nan 8.270 nan 0.000 0.381 178 T N 1.149 115.696 114.554 -0.011 0.000 3.045 178 T HA 0.008 4.358 4.350 0.000 0.000 0.239 178 T C 0.131 174.818 174.700 -0.022 0.000 1.008 178 T CA 0.566 62.663 62.100 -0.006 0.000 1.143 178 T CB 0.275 69.152 68.868 0.015 0.000 0.894 178 T HN 0.693 nan 8.240 nan 0.000 0.451 179 D N 0.593 120.977 120.400 -0.027 0.000 2.714 179 D HA 0.145 4.785 4.640 0.000 0.000 0.278 179 D C 0.439 176.715 176.300 -0.041 0.000 1.102 179 D CA -0.569 53.413 54.000 -0.031 0.000 1.108 179 D CB 1.151 41.936 40.800 -0.025 0.000 1.444 179 D HN 0.264 nan 8.370 nan 0.000 0.568 180 E N -0.600 119.577 120.200 -0.039 0.000 2.510 180 E HA -0.046 4.304 4.350 0.000 0.000 0.202 180 E C 0.619 177.195 176.600 -0.039 0.000 1.072 180 E CA 0.669 57.045 56.400 -0.040 0.000 0.883 180 E CB -0.159 29.519 29.700 -0.036 0.000 0.818 180 E HN 0.433 nan 8.360 nan 0.000 0.548 181 A N 0.702 123.499 122.820 -0.038 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.311 177.899 177.584 0.006 0.000 1.221 181 A CA -0.461 51.551 52.037 -0.042 0.000 0.946 181 A CB 0.264 19.220 19.000 -0.074 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.565 120.269 118.700 0.005 0.000 2.457 182 N HA 0.318 5.058 4.740 0.000 0.000 0.250 182 N C -0.985 174.517 175.510 -0.013 0.000 0.982 182 N CA 0.089 53.158 53.050 0.032 0.000 0.941 182 N CB 0.496 38.989 38.487 0.009 0.000 1.120 182 N HN 0.058 nan 8.380 nan 0.000 0.505 183 K N 1.947 122.401 120.400 0.089 0.000 2.395 183 K HA 0.418 4.738 4.320 0.000 0.000 0.247 183 K C -0.834 175.834 176.600 0.113 0.000 0.973 183 K CA -0.512 55.779 56.287 0.007 0.000 0.828 183 K CB 1.586 34.174 32.500 0.147 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.826 124.121 121.300 -0.008 0.000 2.288 184 W HA 0.428 5.088 4.660 0.000 0.000 0.325 184 W C -0.013 176.441 176.519 -0.109 0.000 1.019 184 W CA -0.957 56.356 57.345 -0.053 0.000 1.403 184 W CB -0.313 29.135 29.460 -0.020 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 0.017 0.000 2.297 185 I HA 0.146 4.316 4.170 0.000 0.000 0.291 185 I C 0.428 176.484 176.117 -0.101 0.000 1.033 185 I CA -0.095 61.121 61.300 -0.141 0.000 1.253 185 I CB 0.434 38.197 38.000 -0.395 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.839 123.500 115.700 -0.065 0.000 2.532 186 S HA 0.907 5.377 4.470 0.000 0.000 0.301 186 S C -0.457 174.100 174.600 -0.072 0.000 1.083 186 S CA -0.868 57.296 58.200 -0.059 0.000 1.025 186 S CB 2.401 65.589 63.200 -0.020 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.675 120.232 119.600 -0.072 0.000 2.490 187 M HA 0.784 5.264 4.480 0.000 0.000 0.286 187 M C -0.700 175.567 176.300 -0.054 0.000 1.185 187 M CA -0.317 54.941 55.300 -0.070 0.000 0.912 187 M CB 1.490 34.030 32.600 -0.100 0.000 1.744 187 M HN 1.132 nan 8.290 nan 0.000 0.494 188 G N 1.140 109.915 108.800 -0.041 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 -0.017 0.000 1.271 188 G CA 0.027 45.109 45.100 -0.030 0.000 0.893 188 G HN 0.749 nan 8.290 nan 0.000 0.485 189 S N -0.637 115.056 115.700 -0.011 0.000 2.365 189 S HA 0.104 4.574 4.470 0.000 0.000 0.221 189 S C 1.300 175.900 174.600 -0.001 0.000 1.037 189 S CA 2.004 60.202 58.200 -0.003 0.000 1.060 189 S CB -0.319 62.880 63.200 -0.002 0.000 0.974 189 S HN 1.419 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 0.853 64.053 63.200 0.001 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.067 123.665 118.600 -0.003 0.000 2.256 191 c HA 0.685 5.255 4.570 0.000 0.000 0.333 191 c C 0.278 174.373 174.090 0.008 0.000 1.183 191 c CA 0.018 56.346 56.329 -0.002 0.000 1.692 191 c CB -0.972 41.535 42.510 -0.006 0.000 2.274 191 c HN 0.866 nan 8.230 nan 0.000 0.509 192 T N 7.017 121.576 114.554 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 0.026 0.000 1.040 192 T CA -0.059 62.051 62.100 0.016 0.000 0.977 192 T CB 0.327 69.200 68.868 0.008 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.450 124.050 120.570 0.049 0.000 2.339 193 I HA 0.403 4.573 4.170 0.000 0.000 0.290 193 I C 0.197 176.379 176.117 0.109 0.000 0.994 193 I CA -0.791 60.556 61.300 0.078 0.000 1.191 193 I CB 1.270 39.334 38.000 0.106 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.394 125.873 120.400 0.132 0.000 2.221 194 K HA 0.763 5.083 4.320 0.000 0.000 0.258 194 K C -1.082 175.721 176.600 0.337 0.000 0.944 194 K CA -0.765 55.645 56.287 0.206 0.000 0.823 194 K CB 3.028 35.635 32.500 0.180 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 0.284 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.105 174.896 176.094 -0.155 0.000 1.084 195 V CA -0.811 61.597 62.300 0.181 0.000 0.963 195 V CB 1.991 33.898 31.823 0.140 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.556 124.939 118.600 -0.361 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.758 171.119 174.090 -0.354 0.000 1.058 196 c CA -1.866 54.081 56.329 -0.637 0.000 1.368 196 c CB 1.121 42.786 42.510 -1.409 0.000 1.884 196 c HN 0.736 nan 8.230 nan 0.000 0.454 197 P HA 0.188 nan 4.420 nan 0.000 0.267 197 P C -0.961 176.313 177.300 -0.043 0.000 1.205 197 P CA 0.532 63.521 63.100 -0.184 0.000 0.765 197 P CB 0.719 32.281 31.700 -0.231 0.000 0.828 198 L N 3.527 124.797 121.223 0.079 0.000 2.317 198 L HA 0.390 4.730 4.340 0.000 0.000 0.281 198 L C 1.341 178.217 176.870 0.010 0.000 1.024 198 L CA -0.947 53.891 54.840 -0.004 0.000 0.810 198 L CB 1.121 43.158 42.059 -0.037 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.107 118.580 118.700 -0.021 0.000 2.364 199 N HA 0.040 4.780 4.740 0.000 0.000 0.264 199 N C 0.571 176.072 175.510 -0.015 0.000 1.263 199 N CA -0.166 52.877 53.050 -0.011 0.000 0.959 199 N CB 0.663 39.138 38.487 -0.020 0.000 1.204 199 N HN 0.644 nan 8.380 nan 0.000 0.550 200 T N -2.574 111.975 114.554 -0.008 0.000 3.541 200 T HA -0.004 4.346 4.350 0.000 0.000 0.255 200 T C 0.544 175.234 174.700 -0.016 0.000 1.158 200 T CA 0.532 62.628 62.100 -0.006 0.000 1.000 200 T CB -0.274 68.595 68.868 0.001 0.000 1.008 200 T HN 0.461 nan 8.240 nan 0.000 0.568 201 Q N -0.171 119.610 119.800 -0.033 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.452 176.408 176.000 -0.074 0.000 0.803 201 Q CA 0.279 56.057 55.803 -0.041 0.000 0.967 201 Q CB 0.753 29.471 28.738 -0.035 0.000 1.150 201 Q HN 0.675 nan 8.270 nan 0.000 0.482 202 T N 0.492 114.981 114.554 -0.109 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.368 174.231 174.700 -0.167 0.000 1.495 202 T CA 0.234 62.210 62.100 -0.207 0.000 2.723 202 T CB -1.302 67.409 68.868 -0.261 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.120 122.278 121.223 -0.108 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.240 178.057 176.870 -0.089 0.000 1.022 203 L CA -0.072 54.716 54.840 -0.086 0.000 0.812 203 L CB 0.868 42.892 42.059 -0.059 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.705 110.450 108.800 -0.092 0.000 2.636 204 G HA2 0.366 4.326 3.960 0.000 0.000 0.246 204 G HA3 0.366 4.326 3.960 0.000 0.000 0.246 204 G C -0.566 174.279 174.900 -0.092 0.000 1.216 204 G CA -0.154 44.875 45.100 -0.117 0.000 0.854 204 G HN 0.636 nan 8.290 nan 0.000 0.572 205 I N 0.801 121.308 120.570 -0.106 0.000 2.563 205 I HA 0.478 4.648 4.170 0.000 0.000 0.276 205 I C 0.823 176.885 176.117 -0.091 0.000 1.074 205 I CA 0.446 61.699 61.300 -0.078 0.000 1.124 205 I CB 0.456 38.421 38.000 -0.058 0.000 1.225 205 I HN 0.993 nan 8.210 nan 0.000 0.482 206 G N 4.786 113.542 108.800 -0.074 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 -0.094 174.757 174.900 -0.082 0.000 0.984 206 G CA -0.040 45.020 45.100 -0.067 0.000 0.660 206 G HN 1.012 nan 8.290 nan 0.000 0.525 207 c N -1.786 116.752 118.600 -0.103 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.473 173.567 174.090 -0.082 0.000 1.340 207 c CA -1.692 54.568 56.329 -0.115 0.000 1.265 207 c CB 1.192 43.529 42.510 -0.289 0.000 1.563 207 c HN 0.528 nan 8.230 nan 0.000 0.471 208 L N 2.273 123.492 121.223 -0.007 0.000 2.276 208 L HA 0.425 4.765 4.340 0.000 0.000 0.286 208 L C 1.672 178.607 176.870 0.108 0.000 1.024 208 L CA 0.032 54.891 54.840 0.032 0.000 0.826 208 L CB 1.828 43.920 42.059 0.055 0.000 1.211 208 L HN 1.019 nan 8.230 nan 0.000 0.422 209 T N -2.748 111.833 114.554 0.046 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.297 176.116 174.700 0.198 0.000 1.170 209 T CA 1.588 63.762 62.100 0.124 0.000 1.072 209 T CB -0.406 68.471 68.868 0.014 0.000 0.863 209 T HN 0.645 nan 8.240 nan 0.000 0.562 210 T N 0.528 115.171 114.554 0.149 0.000 3.033 210 T HA 0.111 4.461 4.350 0.000 0.000 0.248 210 T C 0.362 175.111 174.700 0.083 0.000 1.040 210 T CA 0.249 62.406 62.100 0.095 0.000 1.133 210 T CB 0.061 68.960 68.868 0.051 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.902 122.376 120.400 0.123 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.054 177.411 176.300 0.096 0.000 1.088 211 D CA -0.252 53.788 54.000 0.065 0.000 0.854 211 D CB 1.460 42.292 40.800 0.055 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.638 115.080 114.554 -0.186 0.000 3.139 212 T HA -0.020 4.330 4.350 0.000 0.000 0.267 212 T C 1.494 176.136 174.700 -0.096 0.000 1.164 212 T CA 0.635 62.404 62.100 -0.551 0.000 1.075 212 T CB -0.008 68.413 68.868 -0.745 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.726 124.558 122.820 0.019 0.000 2.208 213 A HA 0.159 4.479 4.320 0.000 0.000 0.209 213 A C 2.382 180.034 177.584 0.113 0.000 1.161 213 A CA 0.989 53.054 52.037 0.047 0.000 0.782 213 A CB -0.635 18.380 19.000 0.024 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.064 110.616 114.554 0.211 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.308 175.141 174.700 0.222 0.000 1.035 214 T CA -0.459 61.748 62.100 0.180 0.000 0.941 214 T CB -0.415 68.532 68.868 0.132 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.949 122.896 119.950 -0.005 0.000 2.472 215 F HA 0.432 4.959 4.527 0.000 0.000 0.312 215 F C 0.856 176.653 175.800 -0.006 0.000 1.256 215 F CA -0.982 57.015 58.000 -0.005 0.000 1.275 215 F CB 0.386 39.389 39.000 0.004 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.723 120.997 120.200 0.124 0.000 2.129 216 E HA 0.154 4.504 4.350 0.000 0.000 0.268 216 E C -0.885 175.776 176.600 0.100 0.000 0.900 216 E CA -0.563 55.877 56.400 0.065 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 1.927 122.180 120.200 0.087 0.000 2.290 217 E HA 0.140 4.490 4.350 0.000 0.000 0.277 217 E C 0.530 177.169 176.600 0.065 0.000 1.035 217 E CA -0.190 56.258 56.400 0.080 0.000 0.873 217 E CB 0.664 30.400 29.700 0.060 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.348 121.308 119.914 0.076 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.111 176.020 176.094 0.061 0.000 1.442 218 V CA 0.208 62.548 62.300 0.067 0.000 1.097 218 V CB 0.248 32.123 31.823 0.087 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.299 122.555 122.820 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 -0.015 52.049 52.037 0.044 0.000 0.911 219 A CB 0.795 19.825 19.000 0.050 0.000 1.376 219 A HN 0.229 nan 8.150 nan 0.000 0.392 220 T N 2.293 116.862 114.554 0.027 0.000 3.053 220 T HA 0.589 4.939 4.350 0.000 0.000 0.363 220 T C 0.540 175.250 174.700 0.017 0.000 1.239 220 T CA 0.738 62.850 62.100 0.021 0.000 1.071 220 T CB 0.639 69.519 68.868 0.020 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.593 125.421 122.820 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 0.343 52.386 52.037 0.011 0.000 0.731 221 A CB -1.354 17.652 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 0.847 177.447 176.600 -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 -0.202 120.197 120.400 -0.002 0.000 2.352 223 K HA 0.165 4.485 4.320 0.000 0.000 0.194 223 K C -0.075 176.506 176.600 -0.032 0.000 1.038 223 K CA 0.078 56.359 56.287 -0.009 0.000 1.023 223 K CB 0.454 32.957 32.500 0.006 0.000 0.840 223 K HN 0.145 nan 8.250 nan 0.000 0.519 224 L N 0.221 121.423 121.223 -0.036 0.000 2.588 224 L HA 0.350 4.690 4.340 0.000 0.000 0.263 224 L C -1.998 174.843 176.870 -0.050 0.000 0.935 224 L CA -0.589 54.212 54.840 -0.064 0.000 0.891 224 L CB 2.268 44.278 42.059 -0.083 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.310 126.190 119.914 -0.057 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.492 175.577 176.094 -0.043 0.000 1.071 225 V CA -0.331 61.950 62.300 -0.031 0.000 0.894 225 V CB 2.091 33.916 31.823 0.003 0.000 1.008 225 V HN 0.613 nan 8.190 nan 0.000 0.425 226 I N 4.295 124.841 120.570 -0.040 0.000 2.347 226 I HA 0.319 4.489 4.170 0.000 0.000 0.283 226 I C 0.308 176.430 176.117 0.009 0.000 1.058 226 I CA -0.089 61.184 61.300 -0.045 0.000 1.202 226 I CB 1.499 39.459 38.000 -0.068 0.000 1.386 226 I HN 0.573 nan 8.210 nan 0.000 0.475 227 T N 3.477 118.066 114.554 0.058 0.000 2.889 227 T HA 0.203 4.553 4.350 0.000 0.000 0.291 227 T C -0.319 174.338 174.700 -0.071 0.000 0.995 227 T CA -0.515 61.625 62.100 0.066 0.000 1.092 227 T CB 1.587 70.593 68.868 0.230 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.010 122.349 120.400 -0.101 0.000 2.757 228 D HA 0.463 5.103 4.640 0.000 0.000 0.249 228 D C -0.958 175.236 176.300 -0.178 0.000 1.168 228 D CA -0.450 53.437 54.000 -0.187 0.000 0.870 228 D CB 1.915 42.658 40.800 -0.095 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.631 121.375 119.914 -0.284 0.000 3.046 229 V HA 0.373 4.494 4.120 0.000 0.000 0.316 229 V C 0.513 176.561 176.094 -0.076 0.000 1.104 229 V CA -1.113 61.125 62.300 -0.105 0.000 1.006 229 V CB 1.772 33.618 31.823 0.038 0.000 1.058 229 V HN 0.400 nan 8.190 nan 0.000 0.440 230 V N 2.344 122.279 119.914 0.035 0.000 2.506 230 V HA -0.036 4.084 4.120 0.000 0.000 0.296 230 V C 0.521 176.594 176.094 -0.035 0.000 1.004 230 V CA 0.406 62.712 62.300 0.010 0.000 1.150 230 V CB -0.648 31.205 31.823 0.051 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.638 125.001 120.400 -0.062 0.000 2.525 231 D HA 0.193 4.833 4.640 0.000 0.000 0.235 231 D C 1.160 177.433 176.300 -0.046 0.000 1.137 231 D CA 1.621 55.577 54.000 -0.073 0.000 0.868 231 D CB 1.013 41.779 40.800 -0.057 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.095 109.865 108.800 -0.050 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 -0.202 174.687 174.900 -0.017 0.000 1.062 232 G CA 0.000 45.087 45.100 -0.022 0.000 0.815 232 G HN 0.461 nan 8.290 nan 0.000 0.497 233 V N 0.286 120.164 119.914 -0.060 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.126 175.886 176.094 -0.137 0.000 1.084 233 V CA -1.601 60.683 62.300 -0.026 0.000 0.905 233 V CB 1.926 33.813 31.823 0.107 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.347 121.066 118.700 0.032 0.000 2.530 234 N HA 0.441 5.181 4.740 0.000 0.000 0.277 234 N C -0.716 174.970 175.510 0.294 0.000 1.168 234 N CA -0.089 53.017 53.050 0.094 0.000 0.979 234 N CB 0.785 39.343 38.487 0.119 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.121 119.084 119.070 0.225 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.453 174.987 175.328 0.187 0.000 1.074 235 H CA -0.812 55.353 56.048 0.196 0.000 1.226 235 H CB 2.460 32.426 29.762 0.339 0.000 1.648 235 H HN 0.219 nan 8.280 nan 0.000 0.529 236 K N 3.131 123.662 120.400 0.218 0.000 2.297 236 K HA 0.185 4.505 4.320 0.000 0.000 0.286 236 K C -0.966 175.833 176.600 0.332 0.000 1.053 236 K CA -0.576 55.869 56.287 0.262 0.000 0.940 236 K CB 0.772 33.423 32.500 0.252 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 0.273 0.000 2.334 237 L HA 0.318 4.658 4.340 0.000 0.000 0.275 237 L C -0.978 176.003 176.870 0.185 0.000 1.036 237 L CA 0.032 55.001 54.840 0.215 0.000 0.807 237 L CB 1.649 43.718 42.059 0.016 0.000 1.231 237 L HN 0.629 nan 8.230 nan 0.000 0.438 238 D N 3.151 123.642 120.400 0.152 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 -0.001 0.000 1.229 238 D CA -0.231 53.771 54.000 0.003 0.000 0.914 238 D CB 0.839 41.520 40.800 -0.199 0.000 1.140 238 D HN 0.247 nan 8.370 nan 0.000 0.516 239 V N 1.472 121.382 119.914 -0.007 0.000 3.109 239 V HA 0.471 4.591 4.120 0.000 0.000 0.317 239 V C 1.215 177.295 176.094 -0.024 0.000 1.074 239 V CA -0.710 61.584 62.300 -0.010 0.000 1.033 239 V CB 1.716 33.527 31.823 -0.020 0.000 1.111 239 V HN 0.651 nan 8.190 nan 0.000 0.458 240 T N -2.451 112.091 114.554 -0.020 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 -0.022 0.000 1.481 240 T CA 0.166 62.251 62.100 -0.024 0.000 1.224 240 T CB -0.576 68.281 68.868 -0.018 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.524 114.015 114.554 -0.025 0.000 2.882 241 T HA -0.244 4.106 4.350 0.000 0.000 0.268 241 T C 2.138 176.825 174.700 -0.022 0.000 1.104 241 T CA 1.168 63.253 62.100 -0.025 0.000 1.118 241 T CB -0.636 68.217 68.868 -0.024 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.014 124.822 122.820 -0.020 0.000 1.858 242 A HA -0.050 4.270 4.320 0.000 0.000 0.216 242 A C 2.703 180.278 177.584 -0.015 0.000 1.190 242 A CA 2.355 54.382 52.037 -0.017 0.000 0.617 242 A CB -1.237 17.753 19.000 -0.016 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.195 109.350 114.554 -0.015 0.000 3.040 243 T HA 0.292 4.642 4.350 0.000 0.000 0.250 243 T C 0.317 175.007 174.700 -0.017 0.000 1.058 243 T CA 0.271 62.363 62.100 -0.013 0.000 0.988 243 T CB -0.621 68.242 68.868 -0.009 0.000 0.993 243 T HN 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.894 119.481 118.600 -0.021 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.078 173.992 174.090 -0.034 0.000 1.214 244 c CA -0.489 55.824 56.329 -0.026 0.000 1.721 244 c CB 1.899 44.395 42.510 -0.023 0.000 2.275 244 c HN 0.454 nan 8.230 nan 0.000 0.491 245 T N 2.272 116.801 114.554 -0.042 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.037 173.624 174.700 -0.065 0.000 0.993 245 T CA -0.071 61.998 62.100 -0.052 0.000 0.975 245 T CB 0.902 69.738 68.868 -0.053 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.909 125.431 120.570 -0.079 0.000 2.433 246 I HA 0.668 4.838 4.170 0.000 0.000 0.292 246 I C -0.645 175.391 176.117 -0.135 0.000 1.001 246 I CA -0.932 60.308 61.300 -0.099 0.000 1.119 246 I CB 0.826 38.760 38.000 -0.110 0.000 1.289 246 I HN 0.632 nan 8.210 nan 0.000 0.438 247 R N 4.926 125.355 120.500 -0.119 0.000 2.750 247 R HA 0.382 4.722 4.340 0.000 0.000 0.281 247 R C -1.147 175.104 176.300 -0.082 0.000 0.972 247 R CA -0.887 55.138 56.100 -0.124 0.000 0.912 247 R CB 1.345 31.588 30.300 -0.095 0.000 1.187 247 R HN 0.603 nan 8.270 nan 0.000 0.464 248 N N 2.270 120.910 118.700 -0.100 0.000 2.439 248 N HA 0.170 4.910 4.740 0.000 0.000 0.243 248 N C -1.014 174.547 175.510 0.085 0.000 1.088 248 N CA -0.478 52.592 53.050 0.033 0.000 0.940 248 N CB 0.603 39.039 38.487 -0.085 0.000 1.180 248 N HN 0.494 nan 8.380 nan 0.000 0.505 249 c N 3.085 121.780 118.600 0.160 0.000 2.376 249 c HA 0.468 5.038 4.570 0.000 0.000 0.335 249 c C 0.076 174.346 174.090 0.300 0.000 1.229 249 c CA -1.062 55.404 56.329 0.229 0.000 1.867 249 c CB 1.042 43.710 42.510 0.263 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.183 122.725 120.400 0.236 0.000 2.235 250 K HA 0.367 4.687 4.320 0.000 0.000 0.266 250 K C -0.163 176.452 176.600 0.026 0.000 0.980 250 K CA -0.366 55.994 56.287 0.122 0.000 0.849 250 K CB 2.178 34.708 32.500 0.051 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 2.340 122.628 120.400 -0.187 0.000 2.627 251 K HA 0.442 4.762 4.320 0.000 0.000 0.269 251 K C 0.113 176.466 176.600 -0.412 0.000 1.029 251 K CA -0.310 55.598 56.287 -0.631 0.000 1.026 251 K CB 0.479 32.456 32.500 -0.872 0.000 1.350 251 K HN 0.428 nan 8.250 nan 0.000 0.506 252 L N -2.185 118.761 121.223 -0.462 0.000 1.965 252 L HA 0.130 4.470 4.340 0.000 0.000 0.300 252 L C -0.558 176.167 176.870 -0.243 0.000 0.566 252 L CA 0.941 55.618 54.840 -0.271 0.000 1.200 252 L CB -0.865 41.081 42.059 -0.189 0.000 1.671 252 L HN 0.825 nan 8.230 nan 0.000 0.334 253 G N 1.693 110.384 108.800 -0.181 0.000 2.469 253 G HA2 0.363 4.323 3.960 0.000 0.000 0.229 253 G HA3 0.363 4.323 3.960 0.000 0.000 0.229 253 G C -2.717 172.083 174.900 -0.167 0.000 1.222 253 G CA 0.354 45.370 45.100 -0.141 0.000 0.861 253 G HN 0.439 nan 8.290 nan 0.000 0.538 254 P HA 0.430 nan 4.420 nan 0.000 0.307 254 P C -0.526 176.736 177.300 -0.063 0.000 1.307 254 P CA -0.958 62.084 63.100 -0.096 0.000 0.814 254 P CB 1.176 32.833 31.700 -0.073 0.000 1.311 255 R N 1.360 121.838 120.500 -0.036 0.000 2.343 255 R HA 0.221 4.561 4.340 0.000 0.000 0.320 255 R C -0.119 176.177 176.300 -0.006 0.000 0.956 255 R CA -0.313 55.776 56.100 -0.019 0.000 0.836 255 R CB 1.013 31.313 30.300 0.000 0.000 1.151 255 R HN 0.436 nan 8.270 nan 0.000 0.450 256 E N 2.550 122.740 120.200 -0.017 0.000 2.303 256 E HA 0.095 4.445 4.350 0.000 0.000 0.211 256 E C 0.031 176.624 176.600 -0.012 0.000 1.223 256 E CA 0.013 56.409 56.400 -0.007 0.000 1.344 256 E CB 0.122 29.809 29.700 -0.022 0.000 1.299 256 E HN 0.454 nan 8.360 nan 0.000 0.441 257 N N -0.613 118.093 118.700 0.010 0.000 2.936 257 N HA -0.004 4.736 4.740 0.000 0.000 0.165 257 N C 0.551 176.122 175.510 0.102 0.000 1.621 257 N CA -0.429 52.638 53.050 0.029 0.000 1.214 257 N CB -0.158 38.311 38.487 -0.030 0.000 0.959 257 N HN 0.041 nan 8.380 nan 0.000 0.573 258 V N 1.425 121.392 119.914 0.088 0.000 3.221 258 V HA 0.122 4.242 4.120 0.000 0.000 0.253 258 V C -0.226 175.935 176.094 0.111 0.000 1.630 258 V CA 1.083 63.446 62.300 0.106 0.000 1.549 258 V CB 0.126 31.995 31.823 0.078 0.000 1.018 258 V HN 0.698 nan 8.190 nan 0.000 0.534 259 A N 5.452 128.345 122.820 0.121 0.000 3.044 259 A HA 0.523 4.843 4.320 0.000 0.000 0.289 259 A C -0.784 176.865 177.584 0.108 0.000 1.236 259 A CA -0.202 51.901 52.037 0.111 0.000 0.871 259 A CB 0.552 19.626 19.000 0.123 0.000 1.424 259 A HN 1.181 nan 8.150 nan 0.000 0.564 260 V N 2.800 122.770 119.914 0.094 0.000 2.475 260 V HA -0.006 4.114 4.120 0.000 0.000 0.292 260 V C 0.367 176.515 176.094 0.089 0.000 1.003 260 V CA 1.089 63.444 62.300 0.093 0.000 1.120 260 V CB -0.313 31.558 31.823 0.080 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.757 126.389 120.570 0.103 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 0.101 0.000 0.998 261 I CA -0.484 60.872 61.300 0.093 0.000 1.227 261 I CB 1.270 39.327 38.000 0.094 0.000 1.368 261 I HN 0.507 nan 8.210 nan 0.000 0.466 262 Q N 6.122 125.972 119.800 0.084 0.000 2.296 262 Q HA 0.398 4.738 4.340 0.000 0.000 0.257 262 Q C -0.622 175.432 176.000 0.090 0.000 0.942 262 Q CA -0.496 55.362 55.803 0.092 0.000 0.939 262 Q CB 2.217 30.999 28.738 0.074 0.000 1.198 262 Q HN 0.411 nan 8.270 nan 0.000 0.429 263 V N 0.739 120.717 119.914 0.107 0.000 2.435 263 V HA 0.807 4.927 4.120 0.000 0.000 0.290 263 V C 0.772 176.933 176.094 0.110 0.000 1.030 263 V CA -0.128 62.221 62.300 0.082 0.000 0.881 263 V CB 0.786 32.621 31.823 0.020 0.000 0.983 263 V HN 0.971 nan 8.190 nan 0.000 0.445 264 G N 2.766 111.622 108.800 0.094 0.000 2.796 264 G HA2 0.346 4.306 3.960 0.000 0.000 0.226 264 G HA3 0.346 4.306 3.960 0.000 0.000 0.226 264 G C 0.581 175.607 174.900 0.211 0.000 1.381 264 G CA -0.083 45.063 45.100 0.076 0.000 0.867 264 G HN 2.429 nan 8.290 nan 0.000 0.552 265 G N -1.278 107.622 108.800 0.166 0.000 2.833 265 G HA2 0.344 4.304 3.960 0.000 0.000 0.260 265 G HA3 0.344 4.304 3.960 0.000 0.000 0.260 265 G C 0.833 175.832 174.900 0.164 0.000 1.412 265 G CA 1.805 47.097 45.100 0.319 0.000 0.986 265 G HN 3.138 nan 8.290 nan 0.000 0.556 266 S N 0.871 116.670 115.700 0.166 0.000 2.570 266 S HA 0.524 4.994 4.470 0.000 0.000 0.286 266 S C -1.629 173.021 174.600 0.083 0.000 1.143 266 S CA 0.621 58.877 58.200 0.092 0.000 0.921 266 S CB 1.833 65.078 63.200 0.074 0.000 1.108 266 S HN 1.851 nan 8.310 nan 0.000 0.456 267 D N 1.741 122.173 120.400 0.053 0.000 2.523 267 D HA 0.810 5.450 4.640 0.000 0.000 0.236 267 D C -0.889 175.416 176.300 0.009 0.000 1.094 267 D CA -0.809 53.209 54.000 0.030 0.000 0.942 267 D CB 1.773 42.598 40.800 0.040 0.000 1.447 267 D HN 0.968 nan 8.370 nan 0.000 0.479 268 V N -0.352 119.554 119.914 -0.014 0.000 2.726 268 V HA 0.177 4.297 4.120 0.000 0.000 0.255 268 V C -1.652 174.422 176.094 -0.033 0.000 1.813 268 V CA -0.914 61.377 62.300 -0.014 0.000 0.856 268 V CB 1.415 33.235 31.823 -0.005 0.000 1.370 268 V HN 0.691 nan 8.190 nan 0.000 0.447 269 L N 3.223 124.433 121.223 -0.022 0.000 2.342 269 L HA 0.680 5.020 4.340 0.000 0.000 0.276 269 L C -0.355 176.508 176.870 -0.011 0.000 0.997 269 L CA 0.164 54.990 54.840 -0.024 0.000 0.838 269 L CB 1.440 43.489 42.059 -0.015 0.000 1.224 269 L HN 0.762 nan 8.230 nan 0.000 0.416 270 D N 4.996 125.388 120.400 -0.013 0.000 2.346 270 D HA 0.080 4.720 4.640 0.000 0.000 0.260 270 D C 1.023 177.324 176.300 0.001 0.000 1.252 270 D CA 0.098 54.095 54.000 -0.005 0.000 0.895 270 D CB 0.707 41.503 40.800 -0.006 0.000 1.097 270 D HN 0.627 nan 8.370 nan 0.000 0.489 271 I N 1.017 121.591 120.570 0.008 0.000 3.858 271 I HA 0.151 4.321 4.170 0.000 0.000 0.325 271 I C 0.132 176.264 176.117 0.024 0.000 1.403 271 I CA -0.459 60.853 61.300 0.020 0.000 1.169 271 I CB -0.096 37.921 38.000 0.028 0.000 1.077 271 I HN 0.048 nan 8.210 nan 0.000 0.403 272 T N -2.085 112.477 114.554 0.013 0.000 2.943 272 T HA 0.699 5.049 4.350 0.000 0.000 0.284 272 T C 1.018 175.726 174.700 0.013 0.000 1.015 272 T CA -0.239 61.868 62.100 0.012 0.000 1.042 272 T CB 2.418 71.286 68.868 -0.000 0.000 1.055 272 T HN 0.152 nan 8.240 nan 0.000 0.500 273 A N 0.731 123.559 122.820 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 -0.004 0.000 1.156 273 A CA 0.610 52.652 52.037 0.007 0.000 0.701 273 A CB -0.639 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 -0.776 119.620 120.400 -0.006 0.000 2.469 274 D HA 0.275 4.915 4.640 0.000 0.000 0.278 274 D C -2.175 174.121 176.300 -0.008 0.000 1.231 274 D CA -0.860 53.134 54.000 -0.010 0.000 1.075 274 D CB 0.331 41.123 40.800 -0.014 0.000 1.121 274 D HN 0.105 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 0.547 63.643 63.100 -0.007 0.000 1.044 275 P CB 0.736 32.432 31.700 -0.007 0.000 1.561 276 T N -3.682 110.867 114.554 -0.009 0.000 2.976 276 T HA 0.091 4.441 4.350 0.000 0.000 0.257 276 T C 0.997 175.692 174.700 -0.008 0.000 1.051 276 T CA 0.990 63.085 62.100 -0.009 0.000 1.141 276 T CB -0.881 67.981 68.868 -0.010 0.000 0.881 276 T HN -0.098 nan 8.240 nan 0.000 0.461 277 T N 1.838 116.386 114.554 -0.009 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.904 173.791 174.700 -0.007 0.000 1.014 277 T CA -0.470 61.625 62.100 -0.010 0.000 1.051 277 T CB 1.389 70.249 68.868 -0.013 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.229 127.045 122.820 -0.007 0.000 2.457 278 A HA 0.684 5.004 4.320 0.000 0.000 0.283 278 A C -2.814 174.767 177.584 -0.005 0.000 1.166 278 A CA -1.281 50.753 52.037 -0.005 0.000 0.740 278 A CB 0.801 19.799 19.000 -0.003 0.000 1.181 278 A HN 0.560 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 -0.372 62.725 63.100 -0.005 0.000 0.880 279 P CB 1.711 33.405 31.700 -0.011 0.000 1.018 280 Q N 1.910 121.710 119.800 0.001 0.000 2.394 280 Q HA 0.364 4.704 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 55.720 55.803 0.005 0.000 0.805 280 Q CB 1.831 30.572 28.738 0.005 0.000 1.226 280 Q HN 0.571 nan 8.270 nan 0.000 0.476 281 T N -1.651 112.909 114.554 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 0.019 0.000 1.019 281 T CA -0.713 61.394 62.100 0.012 0.000 1.013 281 T CB 1.493 70.367 68.868 0.011 0.000 1.117 281 T HN 0.222 nan 8.240 nan 0.000 0.533 282 E N 0.658 120.871 120.200 0.023 0.000 2.152 282 E HA -0.070 4.280 4.350 0.000 0.000 0.192 282 E C 1.721 178.345 176.600 0.041 0.000 0.983 282 E CA 0.623 57.041 56.400 0.030 0.000 0.818 282 E CB -0.053 29.666 29.700 0.032 0.000 0.758 282 E HN 0.556 nan 8.360 nan 0.000 0.467 283 R N 0.518 121.044 120.500 0.044 0.000 2.535 283 R HA 0.181 4.521 4.340 0.000 0.000 0.233 283 R C 0.797 177.130 176.300 0.055 0.000 1.202 283 R CA 0.061 56.195 56.100 0.057 0.000 1.205 283 R CB -0.804 29.530 30.300 0.056 0.000 1.153 283 R HN 0.091 nan 8.270 nan 0.000 0.512 284 M N 2.053 121.680 119.600 0.046 0.000 1.949 284 M HA 0.293 4.773 4.480 0.000 0.000 0.234 284 M C -0.896 175.427 176.300 0.039 0.000 0.855 284 M CA -0.376 54.950 55.300 0.043 0.000 0.800 284 M CB 0.952 33.572 32.600 0.033 0.000 1.697 284 M HN 0.109 nan 8.290 nan 0.000 0.357 285 M N 1.321 120.949 119.600 0.046 0.000 2.494 285 M HA 0.669 5.149 4.480 0.000 0.000 0.300 285 M C -0.898 175.425 176.300 0.040 0.000 1.189 285 M CA -0.614 54.709 55.300 0.038 0.000 0.982 285 M CB 1.819 34.443 32.600 0.040 0.000 1.534 285 M HN 0.607 nan 8.290 nan 0.000 0.488 286 R N 1.632 122.150 120.500 0.029 0.000 2.604 286 R HA 0.729 5.069 4.340 0.000 0.000 0.281 286 R C -2.271 174.044 176.300 0.026 0.000 1.020 286 R CA -0.531 55.590 56.100 0.035 0.000 0.899 286 R CB 1.965 32.286 30.300 0.035 0.000 1.205 286 R HN 0.993 nan 8.270 nan 0.000 0.450 287 I N 3.496 124.086 120.570 0.033 0.000 2.569 287 I HA 0.239 4.409 4.170 0.000 0.000 0.296 287 I C -0.596 175.539 176.117 0.029 0.000 1.028 287 I CA -1.410 59.904 61.300 0.023 0.000 1.082 287 I CB 2.153 40.161 38.000 0.014 0.000 1.264 287 I HN 0.678 nan 8.210 nan 0.000 0.429 288 N N 6.383 125.097 118.700 0.023 0.000 2.401 288 N HA -0.020 4.720 4.740 0.000 0.000 0.255 288 N C -0.604 174.923 175.510 0.029 0.000 1.110 288 N CA -0.487 52.585 53.050 0.037 0.000 0.949 288 N CB 0.802 39.304 38.487 0.025 0.000 1.110 288 N HN 0.609 nan 8.380 nan 0.000 0.490 289 W N 4.461 125.682 121.300 -0.132 0.000 2.322 289 W HA 0.092 4.752 4.660 0.000 0.000 0.328 289 W C -0.525 175.903 176.519 -0.152 0.000 1.395 289 W CA -0.039 57.182 57.345 -0.207 0.000 1.267 289 W CB 0.524 29.831 29.460 -0.255 0.000 1.259 289 W HN 0.714 nan 8.180 nan 0.000 0.560 290 K N 4.250 124.177 120.400 -0.788 0.000 2.572 290 K HA 0.276 4.596 4.320 0.000 0.000 0.234 290 K C -0.142 175.818 176.600 -1.066 0.000 1.374 290 K CA -0.313 55.602 56.287 -0.620 0.000 0.771 290 K CB 0.451 32.766 32.500 -0.307 0.000 1.738 290 K HN 0.090 nan 8.250 nan 0.000 0.388 291 K N 0.170 120.028 120.400 -0.902 0.000 2.482 291 K HA 0.179 4.499 4.320 0.000 0.000 0.257 291 K C 0.297 176.496 176.600 -0.669 0.000 0.969 291 K CA -0.510 55.310 56.287 -0.779 0.000 0.842 291 K CB 1.358 33.709 32.500 -0.248 0.000 1.359 291 K HN 0.211 nan 8.250 nan 0.000 0.441 292 W N -0.143 120.874 121.300 -0.473 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 0.385 57.596 57.345 -0.222 0.000 1.271 292 W CB -0.032 29.346 29.460 -0.137 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.348 121.790 121.300 0.236 0.000 2.338 293 W HA -0.295 4.365 4.660 0.000 0.000 0.304 293 W C 2.669 179.447 176.519 0.431 0.000 1.212 293 W CA 1.861 59.393 57.345 0.312 0.000 1.264 293 W CB -0.696 28.899 29.460 0.224 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.267 120.302 119.800 0.392 0.000 2.084 294 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 294 Q C 1.885 178.015 176.000 0.215 0.000 0.978 294 Q CA 2.501 58.442 55.803 0.230 0.000 0.844 294 Q CB -0.715 28.018 28.738 -0.009 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.273 120.238 119.914 0.085 0.000 2.252 295 V HA -0.274 3.846 4.120 0.000 0.000 0.249 295 V C 2.024 178.158 176.094 0.067 0.000 1.056 295 V CA 2.191 64.492 62.300 0.001 0.000 1.022 295 V CB -0.799 30.942 31.823 -0.137 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.274 118.773 119.950 0.162 0.000 2.134 296 F HA -0.176 4.351 4.527 0.000 0.000 0.299 296 F C 2.313 178.141 175.800 0.047 0.000 1.097 296 F CA 1.891 59.937 58.000 0.077 0.000 1.264 296 F CB -0.749 38.203 39.000 -0.078 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.241 120.710 120.300 0.282 0.000 2.128 297 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 297 Y C 2.671 178.624 175.900 0.088 0.000 1.154 297 Y CA 2.069 60.269 58.100 0.167 0.000 1.149 297 Y CB -1.249 37.310 38.460 0.165 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.691 114.024 114.554 0.268 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 1.554 63.800 62.100 0.244 0.000 1.146 298 T CB -0.754 68.260 68.868 0.245 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 0.178 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 0.170 0.000 1.055 299 V CA 1.424 63.830 62.300 0.176 0.000 1.038 299 V CB -0.664 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 -0.083 119.844 119.914 0.023 0.000 2.283 300 V HA -0.217 3.903 4.120 0.000 0.000 0.243 300 V C 2.395 178.481 176.094 -0.013 0.000 1.039 300 V CA 2.168 64.368 62.300 -0.167 0.000 1.016 300 V CB -0.629 30.882 31.823 -0.521 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.994 119.376 120.400 -0.051 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.759 176.837 176.300 -0.370 0.000 0.972 301 D CA 1.300 55.177 54.000 -0.204 0.000 0.887 301 D CB -0.011 40.603 40.800 -0.311 0.000 0.915 301 D HN 0.665 nan 8.370 nan 0.000 0.497 302 Y N -1.225 119.157 120.300 0.137 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.619 177.619 175.900 0.166 0.000 1.103 302 Y CA -0.552 57.634 58.100 0.142 0.000 1.126 302 Y CB 0.700 39.226 38.460 0.110 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.304 119.802 119.914 0.319 0.000 2.287 303 V HA -0.352 3.768 4.120 0.000 0.000 0.248 303 V C 1.822 178.094 176.094 0.295 0.000 1.053 303 V CA 2.182 64.657 62.300 0.293 0.000 1.027 303 V CB -0.313 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 -0.052 118.874 118.700 0.375 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.581 175.510 0.201 0.000 1.018 304 N CA 1.165 54.399 53.050 0.306 0.000 0.858 304 N CB -0.349 38.336 38.487 0.330 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.971 120.910 119.800 0.233 0.000 2.084 305 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 305 Q C 2.334 178.416 176.000 0.138 0.000 0.978 305 Q CA 0.792 56.702 55.803 0.180 0.000 0.844 305 Q CB -0.317 28.548 28.738 0.211 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.257 120.924 120.570 0.161 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.106 178.299 176.117 0.127 0.000 1.102 306 I CA 0.604 61.984 61.300 0.132 0.000 1.385 306 I CB -0.240 37.847 38.000 0.145 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.611 121.250 120.570 0.115 0.000 2.252 307 I HA -0.291 3.879 4.170 0.000 0.000 0.245 307 I C 2.566 178.749 176.117 0.110 0.000 1.102 307 I CA 1.547 62.889 61.300 0.071 0.000 1.385 307 I CB -1.160 36.812 38.000 -0.045 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.870 120.723 119.800 0.088 0.000 2.226 308 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 308 Q C 1.996 178.052 176.000 0.092 0.000 0.975 308 Q CA 1.590 57.441 55.803 0.080 0.000 0.866 308 Q CB 0.070 28.846 28.738 0.064 0.000 0.915 308 Q HN 0.491 nan 8.270 nan 0.000 0.440 309 A N 0.312 123.191 122.820 0.098 0.000 2.235 309 A HA 0.013 4.333 4.320 0.000 0.000 0.208 309 A C 1.424 179.069 177.584 0.101 0.000 1.172 309 A CA 0.701 52.789 52.037 0.086 0.000 0.786 309 A CB -0.283 18.762 19.000 0.075 0.000 0.804 309 A HN 0.609 nan 8.150 nan 0.000 0.479 310 M N -4.039 115.650 119.600 0.149 0.000 2.314 310 M HA 0.620 5.100 4.480 0.000 0.000 0.206 310 M C 0.365 176.766 176.300 0.168 0.000 1.539 310 M CA 0.237 55.639 55.300 0.170 0.000 1.845 310 M CB 0.308 33.065 32.600 0.262 0.000 1.080 310 M HN 0.246 nan 8.290 nan 0.000 0.885 311 S N 1.269 117.132 115.700 0.271 0.000 2.818 311 S HA 0.054 4.524 4.470 0.000 0.000 0.848 311 S C -0.942 173.663 174.600 0.009 0.000 0.793 311 S CA 0.520 58.853 58.200 0.221 0.000 1.537 311 S CB -0.816 62.491 63.200 0.179 0.000 1.099 311 S HN 0.948 nan 8.310 nan 0.000 0.425 312 K N 0.000 120.319 120.400 -0.135 0.000 2.780 312 K HA 0.000 4.320 4.320 0.000 0.000 0.191 312 K CA 0.000 56.199 56.287 -0.147 0.000 0.838 312 K CB 0.000 32.467 32.500 -0.056 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543