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_M 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 -0.012 0.000 0.800 58 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 59 I N 1.138 121.700 120.570 -0.013 0.000 2.336 59 I HA 0.232 4.402 4.170 -0.000 0.000 0.292 59 I C 0.543 176.650 176.117 -0.015 0.000 0.991 59 I CA -0.464 60.827 61.300 -0.015 0.000 1.227 59 I CB 1.696 39.687 38.000 -0.016 0.000 1.366 59 I HN 0.312 nan 8.210 nan 0.000 0.466 60 T N 4.790 119.334 114.554 -0.016 0.000 2.933 60 T HA -0.003 4.347 4.350 -0.000 0.000 0.306 60 T C 1.165 175.854 174.700 -0.019 0.000 1.045 60 T CA 0.222 62.312 62.100 -0.017 0.000 1.143 60 T CB 0.720 69.578 68.868 -0.017 0.000 1.003 60 T HN 0.940 nan 8.240 nan 0.000 0.540 61 G N 1.702 110.491 108.800 -0.019 0.000 3.233 61 G HA2 0.192 4.152 3.960 -0.000 0.000 0.234 61 G HA3 0.192 4.152 3.960 -0.000 0.000 0.234 61 G C 0.604 175.490 174.900 -0.024 0.000 1.137 61 G CA -0.308 44.780 45.100 -0.020 0.000 0.763 61 G HN 0.804 nan 8.290 nan 0.000 0.549 62 S N -0.135 115.550 115.700 -0.025 0.000 2.549 62 S HA 0.268 4.738 4.470 -0.000 0.000 0.286 62 S C 0.351 174.927 174.600 -0.041 0.000 1.314 62 S CA -0.369 57.814 58.200 -0.029 0.000 1.062 62 S CB 1.252 64.436 63.200 -0.026 0.000 0.865 62 S HN 0.037 nan 8.310 nan 0.000 0.498 63 M N 3.236 122.811 119.600 -0.042 0.000 3.213 63 M HA 0.207 4.687 4.480 -0.000 0.000 0.275 63 M C 0.788 177.046 176.300 -0.070 0.000 1.424 63 M CA -0.336 54.929 55.300 -0.058 0.000 1.561 63 M CB -0.664 31.911 32.600 -0.041 0.000 1.109 63 M HN 0.847 nan 8.290 nan 0.000 0.552 64 D N 1.047 121.395 120.400 -0.086 0.000 2.219 64 D HA -0.130 4.510 4.640 -0.000 0.000 0.205 64 D C 0.725 176.951 176.300 -0.123 0.000 0.970 64 D CA 1.605 55.553 54.000 -0.086 0.000 0.851 64 D CB 0.330 41.082 40.800 -0.080 0.000 0.943 64 D HN 0.703 nan 8.370 nan 0.000 0.488 65 T N -1.342 113.090 114.554 -0.203 0.000 4.146 65 T HA -0.252 4.098 4.350 -0.000 0.000 0.336 65 T C -0.085 174.344 174.700 -0.451 0.000 0.762 65 T CA 0.692 62.578 62.100 -0.356 0.000 1.914 65 T CB -1.873 66.892 68.868 -0.171 0.000 1.897 65 T HN 0.362 nan 8.240 nan 0.000 0.862 66 A N 1.685 124.309 122.820 -0.328 0.000 2.316 66 A HA 0.628 4.948 4.320 -0.000 0.000 0.311 66 A C -0.282 177.175 177.584 -0.212 0.000 1.339 66 A CA -0.436 51.490 52.037 -0.186 0.000 0.960 66 A CB 0.170 19.120 19.000 -0.084 0.000 1.152 66 A HN 0.569 nan 8.150 nan 0.000 0.547 67 Y N 1.480 121.780 120.300 0.001 0.000 2.336 67 Y HA 0.386 4.936 4.550 -0.000 0.000 0.335 67 Y C 0.971 176.871 175.900 -0.001 0.000 1.046 67 Y CA 0.022 58.122 58.100 0.000 0.000 1.198 67 Y CB 1.325 39.786 38.460 0.002 0.000 1.182 67 Y HN 0.724 nan 8.280 nan 0.000 0.502 68 A N 4.487 127.383 122.820 0.126 0.000 2.798 68 A HA 0.188 4.508 4.320 -0.000 0.000 0.316 68 A C -0.026 177.601 177.584 0.072 0.000 1.506 68 A CA -0.975 51.104 52.037 0.071 0.000 1.162 68 A CB -1.216 17.805 19.000 0.035 0.000 1.138 68 A HN 0.790 nan 8.150 nan 0.000 0.532 69 N N 1.949 120.690 118.700 0.069 0.000 2.441 69 N HA 0.222 4.962 4.740 -0.000 0.000 0.251 69 N C 0.383 175.906 175.510 0.022 0.000 1.242 69 N CA 0.903 53.981 53.050 0.046 0.000 0.898 69 N CB 0.716 39.225 38.487 0.038 0.000 1.100 69 N HN 0.865 nan 8.380 nan 0.000 0.443 70 S N 1.178 116.885 115.700 0.012 0.000 4.001 70 S HA -0.274 4.196 4.470 -0.000 0.000 0.628 70 S C 0.420 175.007 174.600 -0.021 0.000 2.073 70 S CA 2.303 60.499 58.200 -0.007 0.000 3.995 70 S CB -1.708 61.487 63.200 -0.008 0.000 0.226 70 S HN 1.484 nan 8.310 nan 0.000 0.729 71 T N -0.298 114.223 114.554 -0.054 0.000 5.363 71 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 71 T C 1.048 175.651 174.700 -0.161 0.000 2.216 71 T CA 0.695 62.752 62.100 -0.072 0.000 3.802 71 T CB -1.112 67.729 68.868 -0.046 0.000 0.258 71 T HN 0.664 nan 8.240 nan 0.000 0.376 72 Q N 0.997 120.664 119.800 -0.221 0.000 2.364 72 Q HA 0.041 4.381 4.340 -0.000 0.000 0.207 72 Q C 1.827 177.454 176.000 -0.621 0.000 0.970 72 Q CA 1.182 56.682 55.803 -0.505 0.000 0.888 72 Q CB -0.007 28.445 28.738 -0.477 0.000 0.951 72 Q HN 0.592 nan 8.270 nan 0.000 0.469 73 E N 0.689 120.741 120.200 -0.247 0.000 2.476 73 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 73 E C 0.765 177.305 176.600 -0.099 0.000 1.064 73 E CA 0.084 56.427 56.400 -0.095 0.000 0.866 73 E CB 0.377 30.078 29.700 0.001 0.000 0.952 73 E HN 0.380 nan 8.360 nan 0.000 0.492 74 E N -0.961 119.145 120.200 -0.155 0.000 2.330 74 E HA 0.021 4.371 4.350 -0.000 0.000 0.200 74 E C 1.546 178.061 176.600 -0.142 0.000 0.922 74 E CA 0.532 56.870 56.400 -0.103 0.000 0.935 74 E CB 0.528 30.189 29.700 -0.066 0.000 0.917 74 E HN 0.086 nan 8.360 nan 0.000 0.491 75 T N 0.805 115.204 114.554 -0.258 0.000 2.904 75 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 75 T C 1.478 175.865 174.700 -0.522 0.000 1.059 75 T CA 0.745 62.655 62.100 -0.317 0.000 1.137 75 T CB -0.227 68.405 68.868 -0.393 0.000 0.879 75 T HN 0.124 nan 8.240 nan 0.000 0.467 76 F N 0.960 120.565 119.950 -0.574 0.000 2.134 76 F HA -0.022 4.505 4.527 0.000 0.000 0.299 76 F C 2.118 177.632 175.800 -0.477 0.000 1.097 76 F CA 0.572 58.092 58.000 -0.799 0.000 1.264 76 F CB -0.292 38.375 39.000 -0.555 0.000 1.001 76 F HN 0.091 nan 8.300 nan 0.000 0.479 77 L N -1.030 120.142 121.223 -0.085 0.000 2.068 77 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 77 L C 1.999 178.848 176.870 -0.035 0.000 1.076 77 L CA 1.350 56.162 54.840 -0.047 0.000 0.753 77 L CB -0.767 41.279 42.059 -0.023 0.000 0.910 77 L HN 0.021 nan 8.230 nan 0.000 0.439 78 T N -1.235 113.295 114.554 -0.040 0.000 3.022 78 T HA 0.082 4.432 4.350 -0.000 0.000 0.250 78 T C 0.819 175.551 174.700 0.055 0.000 1.060 78 T CA 0.170 62.276 62.100 0.009 0.000 1.013 78 T CB 0.203 69.077 68.868 0.009 0.000 0.982 78 T HN 0.350 nan 8.240 nan 0.000 0.508 79 S N 1.709 117.444 115.700 0.060 0.000 2.722 79 S HA 0.665 5.135 4.470 -0.000 0.000 0.292 79 S C -0.119 174.698 174.600 0.362 0.000 1.135 79 S CA -0.770 57.573 58.200 0.238 0.000 1.003 79 S CB 1.443 64.925 63.200 0.471 0.000 1.067 79 S HN 0.261 nan 8.310 nan 0.000 0.546 80 T N -0.403 114.419 114.554 0.446 0.000 2.885 80 T HA 0.676 5.026 4.350 -0.000 0.000 0.285 80 T C -0.914 174.063 174.700 0.461 0.000 1.019 80 T CA -0.792 61.584 62.100 0.459 0.000 1.010 80 T CB 1.178 70.223 68.868 0.295 0.000 1.022 80 T HN 0.614 nan 8.240 nan 0.000 0.466 81 L N 1.884 123.250 121.223 0.239 0.000 2.349 81 L HA 0.685 5.025 4.340 -0.000 0.000 0.278 81 L C -1.222 175.625 176.870 -0.037 0.000 0.996 81 L CA -0.739 54.058 54.840 -0.072 0.000 0.825 81 L CB 1.010 42.581 42.059 -0.812 0.000 1.243 81 L HN 0.991 nan 8.230 nan 0.000 0.412 82 c N 5.994 124.621 118.600 0.045 0.000 2.301 82 c HA 0.544 5.114 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 -1.001 55.325 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 0.670 nan 8.230 nan 0.000 0.477 83 L N 4.215 125.304 121.223 -0.223 0.000 2.264 83 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 83 L C -0.918 175.916 176.870 -0.060 0.000 1.044 83 L CA -0.301 54.532 54.840 -0.012 0.000 0.807 83 L CB 0.560 42.666 42.059 0.078 0.000 1.192 83 L HN 0.613 nan 8.230 nan 0.000 0.425 84 Y N 3.468 123.896 120.300 0.214 0.000 2.331 84 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 84 Y C -0.120 175.923 175.900 0.238 0.000 0.992 84 Y CA -0.688 57.492 58.100 0.134 0.000 1.121 84 Y CB 1.150 39.655 38.460 0.076 0.000 1.184 84 Y HN 0.391 nan 8.280 nan 0.000 0.469 85 Y N 1.891 122.332 120.300 0.236 0.000 2.638 85 Y HA 0.831 5.381 4.550 -0.000 0.000 0.339 85 Y C -3.294 172.157 175.900 -0.748 0.000 1.084 85 Y CA -3.644 54.431 58.100 -0.041 0.000 1.068 85 Y CB 1.138 39.620 38.460 0.036 0.000 1.294 85 Y HN 0.235 nan 8.280 nan 0.000 0.480 86 P HA 0.181 nan 4.420 nan 0.000 0.282 86 P C -0.033 177.017 177.300 -0.418 0.000 1.259 86 P CA -0.193 62.295 63.100 -1.020 0.000 0.826 86 P CB 2.144 33.512 31.700 -0.552 0.000 1.064 87 T N 0.870 115.242 114.554 -0.302 0.000 2.622 87 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 87 T C 1.608 176.194 174.700 -0.191 0.000 1.047 87 T CA 2.170 64.177 62.100 -0.154 0.000 1.159 87 T CB -0.817 67.997 68.868 -0.091 0.000 0.863 87 T HN 0.596 nan 8.240 nan 0.000 0.422 88 E N 2.032 122.140 120.200 -0.153 0.000 2.169 88 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 88 E C 2.409 178.819 176.600 -0.317 0.000 1.016 88 E CA 1.290 57.625 56.400 -0.108 0.000 0.817 88 E CB -0.544 29.184 29.700 0.046 0.000 0.736 88 E HN 0.546 nan 8.360 nan 0.000 0.462 89 A N 1.988 124.372 122.820 -0.728 0.000 1.851 89 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 89 A C 2.567 179.488 177.584 -1.104 0.000 1.195 89 A CA 2.222 53.212 52.037 -1.744 0.000 0.622 89 A CB -0.941 16.862 19.000 -1.995 0.000 0.831 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -1.290 121.035 122.820 -0.826 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 -0.604 0.000 1.181 90 A CA 2.223 53.696 52.037 -0.940 0.000 0.620 90 A CB -1.323 17.402 19.000 -0.458 0.000 0.819 90 A HN 0.449 nan 8.150 nan 0.000 0.442 91 T N -0.305 114.046 114.554 -0.338 0.000 2.759 91 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 91 T C 1.782 176.388 174.700 -0.156 0.000 1.042 91 T CA 1.609 63.597 62.100 -0.186 0.000 1.140 91 T CB -0.245 68.567 68.868 -0.094 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.313 120.419 120.200 -0.157 0.000 2.268 92 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 92 E C 1.958 178.523 176.600 -0.058 0.000 0.995 92 E CA 0.555 56.946 56.400 -0.015 0.000 0.836 92 E CB -0.156 29.657 29.700 0.188 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.638 121.029 120.570 -0.297 0.000 2.500 93 I HA -0.150 4.020 4.170 -0.000 0.000 0.252 93 I C 0.806 176.908 176.117 -0.026 0.000 1.142 93 I CA 0.381 61.498 61.300 -0.305 0.000 1.451 93 I CB -0.060 37.305 38.000 -1.058 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.411 120.041 118.700 -0.118 0.000 2.708 94 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 94 N C -0.523 175.017 175.510 0.049 0.000 1.097 94 N CA 0.756 53.794 53.050 -0.020 0.000 0.710 94 N CB -0.907 37.593 38.487 0.022 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.106 119.344 120.400 0.083 0.000 2.457 95 D HA 0.324 4.964 4.640 -0.000 0.000 0.240 95 D C 0.482 176.901 176.300 0.198 0.000 1.041 95 D CA -0.516 53.582 54.000 0.164 0.000 0.861 95 D CB 0.670 41.640 40.800 0.284 0.000 1.394 95 D HN 0.064 nan 8.370 nan 0.000 0.473 96 N N 0.249 119.020 118.700 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 0.024 0.000 1.078 96 N CA 0.376 53.470 53.050 0.073 0.000 0.902 96 N CB 0.390 38.894 38.487 0.029 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.539 115.191 115.700 0.049 0.000 2.754 97 S HA 0.083 4.553 4.470 -0.000 0.000 0.247 97 S C 1.398 175.967 174.600 -0.052 0.000 1.031 97 S CA -0.958 57.216 58.200 -0.043 0.000 1.014 97 S CB -0.711 62.478 63.200 -0.018 0.000 0.918 97 S HN 0.443 nan 8.310 nan 0.000 0.519 98 W N 3.173 124.385 121.300 -0.146 0.000 2.358 98 W HA -0.017 4.643 4.660 -0.000 0.000 0.303 98 W C 0.909 177.149 176.519 -0.466 0.000 1.208 98 W CA 0.966 58.183 57.345 -0.214 0.000 1.274 98 W CB -0.883 28.329 29.460 -0.414 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.608 120.038 120.400 -1.617 0.000 2.103 99 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 99 K C 1.719 177.736 176.600 -0.971 0.000 1.048 99 K CA 2.014 57.149 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 0.778 120.844 120.400 -0.555 0.000 2.084 100 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 100 D C 1.665 177.869 176.300 -0.159 0.000 0.985 100 D CA 1.535 55.370 54.000 -0.275 0.000 0.826 100 D CB -0.156 40.532 40.800 -0.186 0.000 0.978 100 D HN 0.023 nan 8.370 nan 0.000 0.456 101 T N 0.940 115.427 114.554 -0.110 0.000 2.635 101 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 101 T C 2.137 176.813 174.700 -0.041 0.000 1.040 101 T CA 1.190 63.276 62.100 -0.023 0.000 1.156 101 T CB -0.484 68.436 68.868 0.087 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.901 122.071 121.223 -0.088 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 0.981 55.748 54.840 -0.121 0.000 0.757 102 L CB -0.601 41.384 42.059 -0.123 0.000 0.899 102 L HN 0.266 nan 8.230 nan 0.000 0.434 103 S N -0.749 115.002 115.700 0.085 0.000 2.383 103 S HA -0.205 4.265 4.470 -0.000 0.000 0.227 103 S C 1.911 176.610 174.600 0.164 0.000 1.026 103 S CA 1.105 59.445 58.200 0.234 0.000 0.981 103 S CB -0.122 63.152 63.200 0.124 0.000 0.818 103 S HN 0.471 nan 8.310 nan 0.000 0.472 104 Q N 0.519 120.356 119.800 0.062 0.000 2.119 104 Q HA 0.078 4.418 4.340 -0.000 0.000 0.201 104 Q C 2.080 178.111 176.000 0.051 0.000 0.972 104 Q CA 0.862 56.694 55.803 0.048 0.000 0.847 104 Q CB -0.280 28.466 28.738 0.013 0.000 0.903 104 Q HN 0.455 nan 8.270 nan 0.000 0.433 105 L N -0.559 120.669 121.223 0.008 0.000 2.191 105 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 105 L C 1.886 178.758 176.870 0.002 0.000 1.103 105 L CA 0.937 55.755 54.840 -0.036 0.000 0.769 105 L CB -0.235 41.741 42.059 -0.139 0.000 0.908 105 L HN 0.251 nan 8.230 nan 0.000 0.438 106 F N -0.323 119.648 119.950 0.036 0.000 2.502 106 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 106 F C 2.138 177.983 175.800 0.075 0.000 1.111 106 F CA 0.232 58.258 58.000 0.045 0.000 1.445 106 F CB 0.127 39.143 39.000 0.028 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.993 120.363 121.223 0.222 0.000 2.093 107 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 107 L C 2.563 179.460 176.870 0.045 0.000 1.085 107 L CA 1.407 56.312 54.840 0.109 0.000 0.755 107 L CB -1.160 40.937 42.059 0.062 0.000 0.904 107 L HN 0.110 nan 8.230 nan 0.000 0.435 108 T N -0.119 114.471 114.554 0.059 0.000 2.635 108 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 108 T C 1.869 176.578 174.700 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 0.031 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.486 120.941 120.400 0.092 0.000 2.574 109 K HA 0.100 4.420 4.320 -0.000 0.000 0.193 109 K C 1.365 177.833 176.600 -0.220 0.000 1.035 109 K CA 0.768 57.130 56.287 0.125 0.000 0.982 109 K CB -0.323 32.383 32.500 0.343 0.000 0.795 109 K HN 0.643 nan 8.250 nan 0.000 0.491 110 G N 0.761 109.347 108.800 -0.357 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 -0.965 173.349 174.900 -0.978 0.000 1.027 110 G CA -0.501 44.000 45.100 -0.999 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.450 122.531 121.300 -0.365 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.681 174.788 176.519 -0.083 0.000 1.024 111 W CA -2.649 54.598 57.345 -0.163 0.000 1.270 111 W CB 1.417 30.770 29.460 -0.178 0.000 1.273 111 W HN 0.026 nan 8.180 nan 0.000 0.424 112 P HA -0.107 nan 4.420 nan 0.000 0.266 112 P C 1.109 178.459 177.300 0.084 0.000 1.186 112 P CA 0.880 64.014 63.100 0.057 0.000 0.767 112 P CB 1.075 32.794 31.700 0.033 0.000 0.820 113 T N 0.941 115.529 114.554 0.056 0.000 2.527 113 T HA -0.264 4.086 4.350 -0.000 0.000 0.258 113 T C 2.008 176.717 174.700 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 0.199 109.003 108.800 0.007 0.000 2.807 114 G HA2 0.042 4.003 3.960 -0.000 0.000 0.207 114 G HA3 0.042 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 0.840 45.921 45.100 -0.032 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.839 114.887 115.700 0.042 0.000 2.362 115 S HA 0.063 4.533 4.470 -0.000 0.000 0.221 115 S C 1.109 175.775 174.600 0.110 0.000 1.032 115 S CA 0.217 58.514 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 2.507 122.372 119.914 -0.083 0.000 2.465 116 V HA 0.400 4.520 4.120 -0.000 0.000 0.279 116 V C -1.066 174.865 176.094 -0.271 0.000 1.045 116 V CA -0.544 61.622 62.300 -0.223 0.000 0.938 116 V CB 0.569 32.109 31.823 -0.471 0.000 0.986 116 V HN 0.382 nan 8.190 nan 0.000 0.467 117 Y N 3.873 124.050 120.300 -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 56.818 58.100 -0.108 0.000 1.094 117 Y CB 1.576 40.035 38.460 -0.002 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.077 123.055 119.950 0.047 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.335 175.425 175.800 -0.066 0.000 1.096 118 F CA -1.265 56.770 58.000 0.059 0.000 1.060 118 F CB 0.745 39.765 39.000 0.033 0.000 1.282 118 F HN 0.101 nan 8.300 nan 0.000 0.450 119 K N 2.731 123.003 120.400 -0.214 0.000 2.213 119 K HA 0.311 4.631 4.320 -0.000 0.000 0.270 119 K C -0.150 176.152 176.600 -0.497 0.000 1.002 119 K CA -0.466 55.639 56.287 -0.304 0.000 0.868 119 K CB 1.191 33.456 32.500 -0.392 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.241 123.215 120.200 -0.376 0.000 1.993 120 E HA 0.080 4.430 4.350 -0.000 0.000 0.271 120 E C -0.649 175.875 176.600 -0.126 0.000 1.008 120 E CA -0.599 55.537 56.400 -0.440 0.000 0.814 120 E CB 0.105 29.695 29.700 -0.184 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.155 120.389 120.300 -0.110 0.000 2.316 121 Y HA 0.223 4.773 4.550 0.000 0.000 0.331 121 Y C 1.291 177.204 175.900 0.022 0.000 1.083 121 Y CA -0.781 57.345 58.100 0.042 0.000 1.206 121 Y CB 0.788 39.302 38.460 0.090 0.000 1.195 121 Y HN 0.248 nan 8.280 nan 0.000 0.497 122 T N -1.438 113.184 114.554 0.113 0.000 3.100 122 T HA 0.118 4.468 4.350 -0.000 0.000 0.253 122 T C -0.270 174.496 174.700 0.110 0.000 1.118 122 T CA 0.428 62.534 62.100 0.009 0.000 1.058 122 T CB -0.412 68.473 68.868 0.028 0.000 0.953 122 T HN 0.827 nan 8.240 nan 0.000 0.515 123 D N -0.518 120.077 120.400 0.324 0.000 2.609 123 D HA 0.282 4.922 4.640 -0.000 0.000 0.239 123 D C 0.670 177.219 176.300 0.416 0.000 1.229 123 D CA -1.097 53.092 54.000 0.315 0.000 0.808 123 D CB 0.611 41.511 40.800 0.167 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.619 121.354 120.570 0.274 0.000 2.493 124 I HA -0.167 4.003 4.170 -0.000 0.000 0.254 124 I C 2.394 178.588 176.117 0.128 0.000 1.160 124 I CA 1.465 62.851 61.300 0.143 0.000 1.445 124 I CB -0.259 37.797 38.000 0.093 0.000 1.086 124 I HN 0.575 nan 8.210 nan 0.000 0.433 125 A N -0.195 122.689 122.820 0.108 0.000 1.872 125 A HA -0.195 4.125 4.320 -0.000 0.000 0.214 125 A C 2.500 180.120 177.584 0.060 0.000 1.187 125 A CA 2.016 54.090 52.037 0.062 0.000 0.614 125 A CB -0.703 18.326 19.000 0.049 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.389 114.379 115.700 0.113 0.000 2.368 126 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 126 S C 1.776 176.439 174.600 0.104 0.000 1.029 126 S CA 1.452 59.713 58.200 0.101 0.000 0.988 126 S CB -0.542 62.737 63.200 0.130 0.000 0.838 126 S HN 0.596 nan 8.310 nan 0.000 0.462 127 F N 2.170 122.127 119.950 0.013 0.000 2.202 127 F HA -0.041 4.486 4.527 -0.000 0.000 0.301 127 F C 2.505 178.231 175.800 -0.123 0.000 1.082 127 F CA 1.702 59.661 58.000 -0.070 0.000 1.313 127 F CB -0.865 37.944 39.000 -0.318 0.000 1.024 127 F HN 0.309 nan 8.300 nan 0.000 0.495 128 S N -0.540 115.017 115.700 -0.239 0.000 2.383 128 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 128 S C 2.021 176.479 174.600 -0.237 0.000 1.026 128 S CA 1.389 59.404 58.200 -0.308 0.000 0.981 128 S CB -0.633 62.477 63.200 -0.149 0.000 0.818 128 S HN 0.202 nan 8.310 nan 0.000 0.472 129 V N 1.314 121.145 119.914 -0.138 0.000 2.548 129 V HA 0.006 4.126 4.120 -0.000 0.000 0.249 129 V C 1.767 177.796 176.094 -0.108 0.000 1.055 129 V CA 1.748 63.984 62.300 -0.106 0.000 1.065 129 V CB -0.374 31.415 31.823 -0.055 0.000 0.681 129 V HN 0.480 nan 8.190 nan 0.000 0.462 130 D N -0.218 120.117 120.400 -0.108 0.000 2.501 130 D HA 0.101 4.741 4.640 -0.000 0.000 0.226 130 D C -1.969 174.259 176.300 -0.120 0.000 1.198 130 D CA -1.612 52.341 54.000 -0.079 0.000 0.830 130 D CB 0.003 40.790 40.800 -0.022 0.000 1.014 130 D HN 0.317 nan 8.370 nan 0.000 0.496 131 P HA -0.088 nan 4.420 nan 0.000 0.180 131 P C -0.478 176.714 177.300 -0.179 0.000 1.169 131 P CA 0.459 63.359 63.100 -0.332 0.000 1.228 131 P CB -0.637 30.823 31.700 -0.400 0.000 1.668 132 Q N 2.045 121.799 119.800 -0.077 0.000 2.815 132 Q HA 0.265 4.605 4.340 -0.000 0.000 0.329 132 Q C 0.202 176.249 176.000 0.078 0.000 1.037 132 Q CA -0.808 54.995 55.803 -0.000 0.000 1.002 132 Q CB 0.541 29.297 28.738 0.031 0.000 1.274 132 Q HN 0.454 nan 8.270 nan 0.000 0.452 133 L N 1.783 123.020 121.223 0.024 0.000 2.822 133 L HA -0.228 4.112 4.340 -0.000 0.000 0.288 133 L C 1.017 177.993 176.870 0.177 0.000 1.182 133 L CA 0.575 55.474 54.840 0.098 0.000 0.936 133 L CB -0.222 41.840 42.059 0.005 0.000 1.269 133 L HN 0.588 nan 8.230 nan 0.000 0.476 134 Y N 4.816 125.211 120.300 0.158 0.000 2.347 134 Y HA -0.003 4.547 4.550 0.000 0.000 0.294 134 Y C 1.517 177.394 175.900 -0.039 0.000 1.117 134 Y CA 0.163 58.278 58.100 0.026 0.000 1.184 134 Y CB 0.414 38.862 38.460 -0.019 0.000 1.047 134 Y HN 0.742 nan 8.280 nan 0.000 0.546 135 c N -0.169 118.414 118.600 -0.030 0.000 2.407 135 c HA 0.389 4.959 4.570 -0.000 0.000 0.366 135 c C 1.580 175.647 174.090 -0.038 0.000 1.213 135 c CA -0.748 55.506 56.329 -0.125 0.000 2.011 135 c CB 1.200 43.736 42.510 0.044 0.000 2.306 135 c HN 0.442 nan 8.230 nan 0.000 0.527 136 D N 0.164 120.547 120.400 -0.027 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 -0.092 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 0.352 120.713 120.300 0.102 0.000 2.341 137 Y HA 0.359 4.909 4.550 -0.000 0.000 0.338 137 Y C 0.276 176.249 175.900 0.121 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 0.134 0.000 1.180 137 Y HN -0.237 nan 8.280 nan 0.000 0.458 138 N N 2.559 121.419 118.700 0.268 0.000 2.407 138 N HA 0.417 5.157 4.740 -0.000 0.000 0.277 138 N C -1.657 174.019 175.510 0.276 0.000 0.995 138 N CA -0.495 52.747 53.050 0.320 0.000 0.903 138 N CB 3.010 41.665 38.487 0.281 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.851 122.945 119.914 0.301 0.000 2.407 139 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 139 V C -0.830 175.448 176.094 0.307 0.000 1.018 139 V CA -0.580 61.863 62.300 0.238 0.000 0.842 139 V CB 1.459 33.386 31.823 0.174 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.332 128.394 119.914 0.246 0.000 2.394 140 V HA 0.561 4.681 4.120 -0.000 0.000 0.282 140 V C -0.571 175.631 176.094 0.180 0.000 1.031 140 V CA -0.585 61.847 62.300 0.220 0.000 0.881 140 V CB 1.581 33.435 31.823 0.052 0.000 0.982 140 V HN 0.829 nan 8.190 nan 0.000 0.451 141 L N 8.220 129.596 121.223 0.254 0.000 2.260 141 L HA 0.530 4.870 4.340 -0.000 0.000 0.289 141 L C 0.176 177.253 176.870 0.345 0.000 1.057 141 L CA 0.609 55.621 54.840 0.286 0.000 0.811 141 L CB 1.027 43.286 42.059 0.332 0.000 1.184 141 L HN 0.601 nan 8.230 nan 0.000 0.429 142 M N 3.821 123.577 119.600 0.261 0.000 2.364 142 M HA 0.398 4.878 4.480 -0.000 0.000 0.334 142 M C -0.151 176.311 176.300 0.270 0.000 1.107 142 M CA -0.672 54.778 55.300 0.249 0.000 0.988 142 M CB 2.125 34.804 32.600 0.131 0.000 1.673 142 M HN 0.340 nan 8.290 nan 0.000 0.441 143 K N 2.367 122.942 120.400 0.291 0.000 2.206 143 K HA 0.264 4.584 4.320 -0.000 0.000 0.264 143 K C -1.448 175.235 176.600 0.137 0.000 0.967 143 K CA -0.557 55.869 56.287 0.232 0.000 0.844 143 K CB 1.410 34.097 32.500 0.312 0.000 1.099 143 K HN 0.610 nan 8.250 nan 0.000 0.441 144 Y N 3.588 123.894 120.300 0.011 0.000 2.650 144 Y HA -0.034 4.516 4.550 -0.000 0.000 0.342 144 Y C -0.680 175.197 175.900 -0.039 0.000 1.110 144 Y CA 0.494 58.586 58.100 -0.014 0.000 1.438 144 Y CB 0.296 38.733 38.460 -0.037 0.000 1.181 144 Y HN 0.406 nan 8.280 nan 0.000 0.526 145 D N 5.353 125.398 120.400 -0.592 0.000 2.462 145 D HA 0.310 4.950 4.640 -0.000 0.000 0.245 145 D C 0.463 176.248 176.300 -0.860 0.000 1.122 145 D CA -0.077 53.617 54.000 -0.508 0.000 0.864 145 D CB 1.747 42.422 40.800 -0.207 0.000 1.098 145 D HN 0.707 nan 8.370 nan 0.000 0.541 146 A N 1.631 123.919 122.820 -0.887 0.000 2.067 146 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 146 A C 1.838 179.283 177.584 -0.231 0.000 1.158 146 A CA 1.206 52.868 52.037 -0.626 0.000 0.661 146 A CB -0.070 18.906 19.000 -0.040 0.000 0.801 146 A HN 0.461 nan 8.150 nan 0.000 0.452 147 T N -0.078 114.371 114.554 -0.175 0.000 3.043 147 T HA 0.136 4.486 4.350 -0.000 0.000 0.263 147 T C 1.303 175.957 174.700 -0.077 0.000 1.094 147 T CA 0.633 62.683 62.100 -0.083 0.000 1.127 147 T CB -0.154 68.681 68.868 -0.055 0.000 0.905 147 T HN 0.362 nan 8.240 nan 0.000 0.490 148 L N 1.259 122.413 121.223 -0.115 0.000 2.611 148 L HA 0.194 4.534 4.340 -0.000 0.000 0.229 148 L C 2.537 179.371 176.870 -0.059 0.000 1.137 148 L CA 0.069 54.866 54.840 -0.072 0.000 0.901 148 L CB -0.421 41.600 42.059 -0.062 0.000 1.098 148 L HN 0.256 nan 8.230 nan 0.000 0.456 149 Q N 1.086 120.842 119.800 -0.073 0.000 2.103 149 Q HA -0.299 4.041 4.340 -0.000 0.000 0.213 149 Q C 2.178 178.189 176.000 0.018 0.000 1.008 149 Q CA 2.205 57.999 55.803 -0.014 0.000 0.879 149 Q CB -0.156 28.600 28.738 0.030 0.000 0.946 149 Q HN 0.478 nan 8.270 nan 0.000 0.413 150 L N 1.251 122.483 121.223 0.015 0.000 2.201 150 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 150 L C 1.531 178.411 176.870 0.017 0.000 1.105 150 L CA 1.744 56.597 54.840 0.022 0.000 0.775 150 L CB -0.342 41.728 42.059 0.020 0.000 0.913 150 L HN 0.181 nan 8.230 nan 0.000 0.440 151 D N -0.757 119.648 120.400 0.009 0.000 2.144 151 D HA -0.199 4.441 4.640 -0.000 0.000 0.200 151 D C 2.216 178.526 176.300 0.016 0.000 0.978 151 D CA 1.601 55.606 54.000 0.009 0.000 0.833 151 D CB -0.136 40.669 40.800 0.008 0.000 0.961 151 D HN 0.403 nan 8.370 nan 0.000 0.470 152 M N 0.436 120.050 119.600 0.023 0.000 2.132 152 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 152 M C 2.297 178.626 176.300 0.049 0.000 1.065 152 M CA 1.001 56.325 55.300 0.040 0.000 1.122 152 M CB -0.170 32.454 32.600 0.041 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.262 115.990 115.700 0.046 0.000 2.356 153 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 153 S C 1.779 176.408 174.600 0.048 0.000 1.032 153 S CA 1.075 59.307 58.200 0.052 0.000 1.005 153 S CB -0.318 62.911 63.200 0.049 0.000 0.867 153 S HN 0.413 nan 8.310 nan 0.000 0.449 154 E N 1.050 121.267 120.200 0.028 0.000 2.106 154 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 154 E C 2.098 178.691 176.600 -0.013 0.000 0.984 154 E CA 0.553 56.956 56.400 0.005 0.000 0.806 154 E CB -0.483 29.208 29.700 -0.015 0.000 0.750 154 E HN 0.345 nan 8.360 nan 0.000 0.458 155 L N 0.786 122.007 121.223 -0.004 0.000 2.109 155 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 155 L C 2.181 179.066 176.870 0.025 0.000 1.086 155 L CA 1.671 56.500 54.840 -0.018 0.000 0.760 155 L CB -0.559 41.515 42.059 0.026 0.000 0.910 155 L HN 0.033 nan 8.230 nan 0.000 0.437 156 A N -0.774 122.084 122.820 0.062 0.000 1.877 156 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 156 A C 2.110 179.756 177.584 0.104 0.000 1.186 156 A CA 1.791 53.878 52.037 0.083 0.000 0.620 156 A CB -1.044 18.005 19.000 0.082 0.000 0.822 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 D N -0.303 120.168 120.400 0.119 0.000 2.190 157 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 157 D C 1.732 178.255 176.300 0.371 0.000 0.992 157 D CA 1.246 55.373 54.000 0.211 0.000 0.854 157 D CB -0.168 40.753 40.800 0.202 0.000 0.936 157 D HN 0.468 nan 8.370 nan 0.000 0.462 158 L N -0.510 120.827 121.223 0.189 0.000 2.102 158 L HA 0.022 4.362 4.340 -0.000 0.000 0.202 158 L C 2.538 179.522 176.870 0.190 0.000 1.076 158 L CA 0.446 55.372 54.840 0.143 0.000 0.761 158 L CB -0.154 41.806 42.059 -0.166 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.309 120.306 120.570 0.075 0.000 2.193 159 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 159 I C 2.288 178.454 176.117 0.081 0.000 1.084 159 I CA 1.224 62.552 61.300 0.047 0.000 1.365 159 I CB -0.176 37.838 38.000 0.023 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.290 121.568 121.223 0.091 0.000 2.353 160 L HA -0.144 4.196 4.340 -0.000 0.000 0.220 160 L C 0.423 177.318 176.870 0.041 0.000 1.133 160 L CA 1.033 55.914 54.840 0.068 0.000 0.798 160 L CB -0.704 41.396 42.059 0.067 0.000 0.922 160 L HN 0.353 nan 8.230 nan 0.000 0.445 161 N N -1.069 117.671 118.700 0.067 0.000 2.402 161 N HA 0.255 4.995 4.740 -0.000 0.000 0.294 161 N C -0.691 174.760 175.510 -0.098 0.000 1.203 161 N CA -0.707 52.296 53.050 -0.078 0.000 0.838 161 N CB 1.433 39.782 38.487 -0.232 0.000 1.306 161 N HN -0.134 nan 8.380 nan 0.000 0.510 162 E N 0.646 120.693 120.200 -0.254 0.000 2.115 162 E HA 0.263 4.613 4.350 -0.000 0.000 0.282 162 E C -1.727 174.698 176.600 -0.293 0.000 0.987 162 E CA -0.318 55.980 56.400 -0.169 0.000 0.797 162 E CB 0.461 30.082 29.700 -0.132 0.000 1.086 162 E HN 0.311 nan 8.360 nan 0.000 0.397 163 W N 3.998 125.277 121.300 -0.034 0.000 2.639 163 W HA 0.555 5.215 4.660 0.000 0.000 0.347 163 W C -1.034 175.467 176.519 -0.030 0.000 1.067 163 W CA -0.981 56.346 57.345 -0.031 0.000 1.218 163 W CB 1.273 30.712 29.460 -0.034 0.000 1.393 163 W HN 0.364 nan 8.180 nan 0.000 0.557 164 L N 3.456 124.831 121.223 0.254 0.000 2.376 164 L HA 0.699 5.039 4.340 -0.000 0.000 0.275 164 L C -1.088 175.875 176.870 0.155 0.000 0.987 164 L CA -0.360 54.559 54.840 0.132 0.000 0.828 164 L CB 0.741 42.833 42.059 0.056 0.000 1.249 164 L HN 0.531 nan 8.230 nan 0.000 0.409 165 c N 2.933 121.588 118.600 0.091 0.000 2.889 165 c HA 0.737 5.307 4.570 -0.000 0.000 0.307 165 c C -0.521 173.574 174.090 0.008 0.000 1.251 165 c CA -1.005 55.354 56.329 0.050 0.000 1.593 165 c CB 2.098 44.617 42.510 0.016 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.185 119.875 118.700 -0.016 0.000 2.405 166 N HA 0.631 5.371 4.740 -0.000 0.000 0.285 166 N C -3.090 172.377 175.510 -0.070 0.000 1.262 166 N CA -0.869 52.157 53.050 -0.039 0.000 0.773 166 N CB 2.074 40.536 38.487 -0.042 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 -0.985 176.241 177.300 -0.122 0.000 1.261 167 P CA -0.282 62.765 63.100 -0.090 0.000 0.821 167 P CB 1.286 32.950 31.700 -0.060 0.000 1.013 168 M N 1.576 121.083 119.600 -0.156 0.000 2.383 168 M HA 0.278 4.758 4.480 -0.000 0.000 0.325 168 M C -0.046 176.240 176.300 -0.023 0.000 1.092 168 M CA -0.394 54.793 55.300 -0.188 0.000 0.961 168 M CB 1.914 34.207 32.600 -0.513 0.000 1.672 168 M HN 0.219 nan 8.290 nan 0.000 0.438 169 D N 3.587 124.043 120.400 0.094 0.000 2.485 169 D HA 0.301 4.941 4.640 -0.000 0.000 0.229 169 D C 0.809 177.234 176.300 0.209 0.000 1.101 169 D CA -0.132 53.951 54.000 0.138 0.000 0.906 169 D CB 0.610 41.509 40.800 0.165 0.000 1.019 169 D HN 0.622 nan 8.370 nan 0.000 0.516 170 I N 1.417 122.090 120.570 0.172 0.000 2.315 170 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 170 I C 2.063 178.208 176.117 0.046 0.000 1.125 170 I CA 0.934 62.307 61.300 0.122 0.000 1.392 170 I CB -0.080 37.963 38.000 0.072 0.000 1.065 170 I HN 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.222 115.803 114.554 0.045 0.000 2.614 171 T HA -0.081 4.269 4.350 -0.000 0.000 0.263 171 T C 1.703 176.387 174.700 -0.027 0.000 1.055 171 T CA 1.102 63.206 62.100 0.007 0.000 1.162 171 T CB -0.102 68.772 68.868 0.010 0.000 0.863 171 T HN 0.109 nan 8.240 nan 0.000 0.414 172 L N -0.904 120.308 121.223 -0.020 0.000 2.509 172 L HA 0.314 4.654 4.340 -0.000 0.000 0.222 172 L C -0.432 176.119 176.870 -0.531 0.000 1.123 172 L CA 0.819 55.504 54.840 -0.258 0.000 0.856 172 L CB -0.985 40.944 42.059 -0.217 0.000 0.985 172 L HN 0.347 nan 8.230 nan 0.000 0.456 173 Y N -0.811 119.516 120.300 0.044 0.000 2.358 173 Y HA 0.322 4.872 4.550 0.000 0.000 0.324 173 Y C -0.301 175.571 175.900 -0.046 0.000 1.123 173 Y CA -1.696 56.412 58.100 0.014 0.000 1.067 173 Y CB 0.997 39.459 38.460 0.003 0.000 1.230 173 Y HN 0.052 nan 8.280 nan 0.000 0.429 174 Y N 2.446 122.736 120.300 -0.017 0.000 2.336 174 Y HA 0.678 5.228 4.550 0.000 0.000 0.335 174 Y C -0.822 175.008 175.900 -0.117 0.000 1.046 174 Y CA -1.544 56.427 58.100 -0.214 0.000 1.198 174 Y CB 0.186 38.584 38.460 -0.104 0.000 1.182 174 Y HN 0.499 nan 8.280 nan 0.000 0.502 175 Y N 1.177 121.515 120.300 0.063 0.000 2.593 175 Y HA 0.732 5.282 4.550 -0.000 0.000 0.330 175 Y C -0.438 175.580 175.900 0.198 0.000 1.223 175 Y CA -1.626 56.496 58.100 0.037 0.000 1.350 175 Y CB 0.686 39.142 38.460 -0.008 0.000 1.499 175 Y HN 0.662 nan 8.280 nan 0.000 0.554 176 Q N -0.737 119.317 119.800 0.424 0.000 2.353 176 Q HA 0.453 4.793 4.340 -0.000 0.000 0.275 176 Q C -1.959 174.160 176.000 0.198 0.000 1.029 176 Q CA -1.056 54.874 55.803 0.213 0.000 0.848 176 Q CB 2.177 30.945 28.738 0.050 0.000 1.390 176 Q HN 0.729 nan 8.270 nan 0.000 0.401 177 Q N 0.850 120.645 119.800 -0.010 0.000 2.230 177 Q HA 0.361 4.701 4.340 -0.000 0.000 0.248 177 Q C -0.083 175.891 176.000 -0.043 0.000 0.915 177 Q CA -0.067 55.695 55.803 -0.069 0.000 0.900 177 Q CB 1.688 30.246 28.738 -0.300 0.000 1.229 177 Q HN 0.830 nan 8.270 nan 0.000 0.439 178 T N -0.303 114.240 114.554 -0.019 0.000 3.004 178 T HA 0.007 4.357 4.350 -0.000 0.000 0.243 178 T C 0.067 174.752 174.700 -0.025 0.000 1.020 178 T CA 0.653 62.745 62.100 -0.015 0.000 1.145 178 T CB 0.188 69.056 68.868 0.000 0.000 0.876 178 T HN 0.698 nan 8.240 nan 0.000 0.449 179 D N 0.535 120.918 120.400 -0.029 0.000 2.714 179 D HA 0.142 4.782 4.640 -0.000 0.000 0.278 179 D C 0.449 176.726 176.300 -0.038 0.000 1.102 179 D CA -0.574 53.407 54.000 -0.031 0.000 1.108 179 D CB 1.138 41.922 40.800 -0.026 0.000 1.444 179 D HN 0.266 nan 8.370 nan 0.000 0.568 180 E N -0.602 119.577 120.200 -0.035 0.000 2.510 180 E HA -0.045 4.305 4.350 -0.000 0.000 0.202 180 E C 0.618 177.198 176.600 -0.034 0.000 1.072 180 E CA 0.664 57.043 56.400 -0.034 0.000 0.883 180 E CB -0.160 29.522 29.700 -0.031 0.000 0.818 180 E HN 0.433 nan 8.360 nan 0.000 0.548 181 A N 0.703 123.502 122.820 -0.035 0.000 2.469 181 A HA 0.155 4.475 4.320 -0.000 0.000 0.245 181 A C 0.313 177.902 177.584 0.009 0.000 1.221 181 A CA -0.460 51.553 52.037 -0.039 0.000 0.946 181 A CB 0.264 19.221 19.000 -0.072 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.563 120.267 118.700 0.007 0.000 2.457 182 N HA 0.318 5.058 4.740 -0.000 0.000 0.250 182 N C -0.986 174.518 175.510 -0.009 0.000 0.982 182 N CA 0.087 53.157 53.050 0.032 0.000 0.941 182 N CB 0.498 38.989 38.487 0.006 0.000 1.120 182 N HN 0.058 nan 8.380 nan 0.000 0.505 183 K N 1.946 122.401 120.400 0.092 0.000 2.395 183 K HA 0.419 4.739 4.320 -0.000 0.000 0.247 183 K C -0.833 175.835 176.600 0.114 0.000 0.973 183 K CA -0.512 55.783 56.287 0.014 0.000 0.828 183 K CB 1.585 34.178 32.500 0.155 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.822 124.120 121.300 -0.003 0.000 2.288 184 W HA 0.428 5.088 4.660 -0.000 0.000 0.325 184 W C -0.014 176.442 176.519 -0.106 0.000 1.019 184 W CA -0.957 56.353 57.345 -0.058 0.000 1.403 184 W CB -0.315 29.137 29.460 -0.014 0.000 1.226 184 W HN 0.281 nan 8.180 nan 0.000 0.391 185 I N 4.353 124.932 120.570 0.015 0.000 2.297 185 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 185 I C 0.427 176.486 176.117 -0.098 0.000 1.033 185 I CA -0.095 61.123 61.300 -0.138 0.000 1.253 185 I CB 0.439 38.204 38.000 -0.392 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.843 123.509 115.700 -0.056 0.000 2.532 186 S HA 0.907 5.377 4.470 -0.000 0.000 0.301 186 S C -0.458 174.104 174.600 -0.063 0.000 1.083 186 S CA -0.868 57.302 58.200 -0.049 0.000 1.025 186 S CB 2.398 65.597 63.200 -0.003 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.685 120.246 119.600 -0.065 0.000 2.490 187 M HA 0.785 5.265 4.480 -0.000 0.000 0.286 187 M C -0.699 175.571 176.300 -0.050 0.000 1.185 187 M CA -0.317 54.944 55.300 -0.064 0.000 0.912 187 M CB 1.491 34.034 32.600 -0.096 0.000 1.744 187 M HN 1.132 nan 8.290 nan 0.000 0.494 188 G N 1.139 109.916 108.800 -0.038 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 -0.382 174.509 174.900 -0.016 0.000 1.271 188 G CA 0.028 45.111 45.100 -0.028 0.000 0.893 188 G HN 0.748 nan 8.290 nan 0.000 0.485 189 S N -0.637 115.057 115.700 -0.011 0.000 2.365 189 S HA 0.105 4.575 4.470 -0.000 0.000 0.221 189 S C 1.300 175.899 174.600 -0.002 0.000 1.037 189 S CA 2.003 60.201 58.200 -0.004 0.000 1.060 189 S CB -0.319 62.879 63.200 -0.003 0.000 0.974 189 S HN 1.418 nan 8.310 nan 0.000 0.427 190 S N -0.530 115.168 115.700 -0.003 0.000 2.721 190 S HA 0.377 4.847 4.470 -0.000 0.000 0.264 190 S C -1.046 173.554 174.600 -0.001 0.000 1.161 190 S CA -0.667 57.532 58.200 -0.001 0.000 1.113 190 S CB 0.854 64.054 63.200 0.000 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.069 123.669 118.600 0.001 0.000 2.256 191 c HA 0.685 5.255 4.570 -0.000 0.000 0.333 191 c C 0.279 174.378 174.090 0.015 0.000 1.183 191 c CA 0.017 56.349 56.329 0.005 0.000 1.692 191 c CB -0.974 41.538 42.510 0.003 0.000 2.274 191 c HN 0.866 nan 8.230 nan 0.000 0.509 192 T N 7.016 121.580 114.554 0.016 0.000 2.864 192 T HA 0.453 4.803 4.350 -0.000 0.000 0.310 192 T C -0.368 174.353 174.700 0.035 0.000 1.040 192 T CA -0.059 62.055 62.100 0.023 0.000 0.977 192 T CB 0.326 69.201 68.868 0.011 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.450 124.056 120.570 0.061 0.000 2.339 193 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 193 I C 0.196 176.385 176.117 0.119 0.000 0.994 193 I CA -0.792 60.565 61.300 0.095 0.000 1.191 193 I CB 1.272 39.353 38.000 0.135 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.394 125.875 120.400 0.135 0.000 2.221 194 K HA 0.763 5.083 4.320 -0.000 0.000 0.258 194 K C -1.081 175.714 176.600 0.324 0.000 0.944 194 K CA -0.765 55.643 56.287 0.201 0.000 0.823 194 K CB 3.026 35.628 32.500 0.169 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.324 121.399 119.914 0.269 0.000 2.914 195 V HA 0.392 4.512 4.120 -0.000 0.000 0.314 195 V C -1.105 174.876 176.094 -0.188 0.000 1.084 195 V CA -0.811 61.582 62.300 0.155 0.000 0.963 195 V CB 1.992 33.895 31.823 0.133 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.549 124.902 118.600 -0.411 0.000 2.660 196 c HA 0.551 5.121 4.570 -0.000 0.000 0.336 196 c C -2.759 171.088 174.090 -0.404 0.000 1.058 196 c CA -1.868 54.050 56.329 -0.685 0.000 1.368 196 c CB 1.123 42.752 42.510 -1.468 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.187 nan 4.420 nan 0.000 0.267 197 P C -0.960 176.299 177.300 -0.069 0.000 1.205 197 P CA 0.534 63.515 63.100 -0.199 0.000 0.765 197 P CB 0.719 32.279 31.700 -0.234 0.000 0.828 198 L N 3.526 124.787 121.223 0.062 0.000 2.317 198 L HA 0.391 4.731 4.340 -0.000 0.000 0.281 198 L C 1.341 178.223 176.870 0.020 0.000 1.024 198 L CA -0.947 53.867 54.840 -0.043 0.000 0.810 198 L CB 1.119 43.074 42.059 -0.174 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.112 118.577 118.700 -0.018 0.000 2.364 199 N HA 0.040 4.780 4.740 -0.000 0.000 0.264 199 N C 0.571 176.096 175.510 0.024 0.000 1.263 199 N CA -0.166 52.889 53.050 0.009 0.000 0.959 199 N CB 0.662 39.144 38.487 -0.009 0.000 1.204 199 N HN 0.644 nan 8.380 nan 0.000 0.550 200 T N -2.576 111.998 114.554 0.035 0.000 3.541 200 T HA -0.005 4.345 4.350 -0.000 0.000 0.255 200 T C 0.544 175.268 174.700 0.040 0.000 1.158 200 T CA 0.535 62.665 62.100 0.050 0.000 1.000 200 T CB -0.274 68.619 68.868 0.042 0.000 1.008 200 T HN 0.462 nan 8.240 nan 0.000 0.568 201 Q N -0.172 119.637 119.800 0.015 0.000 2.157 201 Q HA 0.168 4.508 4.340 -0.000 0.000 0.235 201 Q C 0.452 176.436 176.000 -0.026 0.000 0.803 201 Q CA 0.279 56.083 55.803 0.002 0.000 0.967 201 Q CB 0.754 29.486 28.738 -0.011 0.000 1.150 201 Q HN 0.675 nan 8.270 nan 0.000 0.482 202 T N 0.489 114.999 114.554 -0.074 0.000 4.897 202 T HA -0.135 4.215 4.350 -0.000 0.000 0.293 202 T C -0.368 174.207 174.700 -0.209 0.000 1.495 202 T CA 0.234 62.197 62.100 -0.228 0.000 2.723 202 T CB -1.301 67.476 68.868 -0.151 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.123 122.261 121.223 -0.141 0.000 2.331 203 L HA 0.778 5.118 4.340 -0.000 0.000 0.275 203 L C 1.241 178.033 176.870 -0.130 0.000 1.022 203 L CA -0.071 54.700 54.840 -0.115 0.000 0.812 203 L CB 0.865 42.882 42.059 -0.070 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.704 110.426 108.800 -0.131 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 -0.565 174.265 174.900 -0.116 0.000 1.216 204 G CA -0.155 44.852 45.100 -0.155 0.000 0.854 204 G HN 0.635 nan 8.290 nan 0.000 0.572 205 I N 0.806 121.299 120.570 -0.127 0.000 2.563 205 I HA 0.478 4.648 4.170 -0.000 0.000 0.276 205 I C 0.824 176.879 176.117 -0.103 0.000 1.074 205 I CA 0.446 61.692 61.300 -0.090 0.000 1.124 205 I CB 0.455 38.416 38.000 -0.065 0.000 1.225 205 I HN 0.992 nan 8.210 nan 0.000 0.482 206 G N 4.785 113.534 108.800 -0.085 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 -0.094 174.748 174.900 -0.096 0.000 0.984 206 G CA -0.039 45.014 45.100 -0.077 0.000 0.660 206 G HN 1.011 nan 8.290 nan 0.000 0.525 207 c N -1.786 116.741 118.600 -0.121 0.000 3.312 207 c HA 0.779 5.349 4.570 -0.000 0.000 0.332 207 c C -0.471 173.554 174.090 -0.108 0.000 1.340 207 c CA -1.692 54.554 56.329 -0.137 0.000 1.265 207 c CB 1.191 43.511 42.510 -0.316 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.275 123.478 121.223 -0.033 0.000 2.276 208 L HA 0.425 4.765 4.340 -0.000 0.000 0.286 208 L C 1.672 178.586 176.870 0.072 0.000 1.024 208 L CA 0.032 54.875 54.840 0.004 0.000 0.826 208 L CB 1.824 43.903 42.059 0.033 0.000 1.211 208 L HN 1.019 nan 8.230 nan 0.000 0.422 209 T N -2.747 111.808 114.554 0.003 0.000 3.093 209 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 209 T C 1.296 176.085 174.700 0.148 0.000 1.170 209 T CA 1.586 63.727 62.100 0.068 0.000 1.072 209 T CB -0.406 68.434 68.868 -0.048 0.000 0.863 209 T HN 0.646 nan 8.240 nan 0.000 0.562 210 T N 0.522 115.143 114.554 0.111 0.000 3.033 210 T HA 0.112 4.462 4.350 -0.000 0.000 0.248 210 T C 0.357 175.089 174.700 0.054 0.000 1.040 210 T CA 0.242 62.380 62.100 0.062 0.000 1.133 210 T CB 0.065 68.948 68.868 0.026 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.901 122.359 120.400 0.097 0.000 2.453 211 D HA 0.216 4.856 4.640 -0.000 0.000 0.238 211 D C 1.052 177.395 176.300 0.071 0.000 1.088 211 D CA -0.252 53.773 54.000 0.043 0.000 0.854 211 D CB 1.461 42.283 40.800 0.037 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.635 115.062 114.554 -0.212 0.000 3.139 212 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 212 T C 1.492 176.123 174.700 -0.115 0.000 1.164 212 T CA 0.631 62.385 62.100 -0.578 0.000 1.075 212 T CB -0.007 68.399 68.868 -0.770 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.725 124.546 122.820 0.002 0.000 2.208 213 A HA 0.160 4.480 4.320 -0.000 0.000 0.209 213 A C 2.381 180.024 177.584 0.099 0.000 1.161 213 A CA 0.985 53.042 52.037 0.033 0.000 0.782 213 A CB -0.633 18.375 19.000 0.013 0.000 0.816 213 A HN 0.675 nan 8.150 nan 0.000 0.477 214 T N -4.063 110.608 114.554 0.195 0.000 3.054 214 T HA 0.363 4.713 4.350 -0.000 0.000 0.255 214 T C 0.308 175.131 174.700 0.205 0.000 1.035 214 T CA -0.459 61.739 62.100 0.164 0.000 0.941 214 T CB -0.415 68.522 68.868 0.115 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.949 122.884 119.950 -0.025 0.000 2.472 215 F HA 0.433 4.960 4.527 0.000 0.000 0.312 215 F C 0.856 176.644 175.800 -0.021 0.000 1.256 215 F CA -0.983 57.001 58.000 -0.026 0.000 1.275 215 F CB 0.385 39.372 39.000 -0.021 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.718 120.985 120.200 0.111 0.000 2.129 216 E HA 0.155 4.505 4.350 -0.000 0.000 0.268 216 E C -0.887 175.770 176.600 0.096 0.000 0.900 216 E CA -0.563 55.871 56.400 0.058 0.000 0.755 216 E CB 1.240 30.930 29.700 -0.016 0.000 1.117 216 E HN 0.497 nan 8.360 nan 0.000 0.410 217 E N 1.925 122.176 120.200 0.084 0.000 2.290 217 E HA 0.140 4.490 4.350 -0.000 0.000 0.277 217 E C 0.530 177.170 176.600 0.068 0.000 1.035 217 E CA -0.191 56.257 56.400 0.080 0.000 0.873 217 E CB 0.665 30.401 29.700 0.059 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.348 121.312 119.914 0.083 0.000 3.253 218 V HA 0.686 4.806 4.120 -0.000 0.000 0.320 218 V C -0.111 176.027 176.094 0.072 0.000 1.442 218 V CA 0.209 62.555 62.300 0.077 0.000 1.097 218 V CB 0.249 32.133 31.823 0.101 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.298 122.561 122.820 0.065 0.000 2.521 219 A HA 0.638 4.958 4.320 -0.000 0.000 0.298 219 A C -0.375 177.233 177.584 0.041 0.000 1.044 219 A CA -0.014 52.054 52.037 0.052 0.000 0.911 219 A CB 0.796 19.833 19.000 0.063 0.000 1.376 219 A HN 0.229 nan 8.150 nan 0.000 0.392 220 T N 2.292 116.864 114.554 0.030 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 0.016 0.000 1.239 220 T CA 0.738 62.851 62.100 0.022 0.000 1.071 220 T CB 0.637 69.517 68.868 0.020 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.587 125.416 122.820 0.015 0.000 2.648 221 A HA -0.119 4.201 4.320 -0.000 0.000 0.297 221 A C 0.382 177.972 177.584 0.009 0.000 1.467 221 A CA 0.341 52.384 52.037 0.010 0.000 0.731 221 A CB -1.357 17.647 19.000 0.008 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.304 119.901 120.200 0.009 0.000 2.254 222 E HA 0.426 4.776 4.350 -0.000 0.000 0.261 222 E C 0.848 177.447 176.600 -0.001 0.000 1.051 222 E CA -0.674 55.730 56.400 0.006 0.000 0.902 222 E CB 0.701 30.405 29.700 0.007 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.204 120.194 120.400 -0.004 0.000 2.352 223 K HA 0.165 4.485 4.320 -0.000 0.000 0.194 223 K C -0.074 176.507 176.600 -0.032 0.000 1.038 223 K CA 0.078 56.358 56.287 -0.012 0.000 1.023 223 K CB 0.453 32.953 32.500 -0.000 0.000 0.840 223 K HN 0.145 nan 8.250 nan 0.000 0.519 224 L N 0.219 121.422 121.223 -0.035 0.000 2.588 224 L HA 0.350 4.690 4.340 -0.000 0.000 0.263 224 L C -1.998 174.846 176.870 -0.044 0.000 0.935 224 L CA -0.590 54.214 54.840 -0.060 0.000 0.891 224 L CB 2.269 44.280 42.059 -0.080 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.309 126.194 119.914 -0.048 0.000 2.668 225 V HA 0.498 4.618 4.120 -0.000 0.000 0.304 225 V C -0.492 175.584 176.094 -0.030 0.000 1.071 225 V CA -0.332 61.957 62.300 -0.020 0.000 0.894 225 V CB 2.091 33.924 31.823 0.016 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.295 124.849 120.570 -0.026 0.000 2.347 226 I HA 0.319 4.489 4.170 -0.000 0.000 0.283 226 I C 0.307 176.440 176.117 0.026 0.000 1.058 226 I CA -0.089 61.193 61.300 -0.031 0.000 1.202 226 I CB 1.500 39.468 38.000 -0.054 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.470 118.072 114.554 0.080 0.000 2.889 227 T HA 0.204 4.554 4.350 -0.000 0.000 0.291 227 T C -0.320 174.354 174.700 -0.044 0.000 0.995 227 T CA -0.516 61.639 62.100 0.092 0.000 1.092 227 T CB 1.591 70.618 68.868 0.265 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.008 122.363 120.400 -0.076 0.000 2.757 228 D HA 0.463 5.103 4.640 -0.000 0.000 0.249 228 D C -0.956 175.252 176.300 -0.152 0.000 1.168 228 D CA -0.450 53.452 54.000 -0.163 0.000 0.870 228 D CB 1.913 42.668 40.800 -0.076 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.633 121.394 119.914 -0.256 0.000 3.046 229 V HA 0.374 4.494 4.120 -0.000 0.000 0.316 229 V C 0.513 176.575 176.094 -0.054 0.000 1.104 229 V CA -1.112 61.141 62.300 -0.078 0.000 1.006 229 V CB 1.773 33.639 31.823 0.072 0.000 1.058 229 V HN 0.399 nan 8.190 nan 0.000 0.440 230 V N 2.342 122.289 119.914 0.054 0.000 2.506 230 V HA -0.036 4.084 4.120 -0.000 0.000 0.296 230 V C 0.520 176.604 176.094 -0.018 0.000 1.004 230 V CA 0.403 62.719 62.300 0.026 0.000 1.150 230 V CB -0.645 31.217 31.823 0.065 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.637 125.008 120.400 -0.048 0.000 2.525 231 D HA 0.192 4.832 4.640 -0.000 0.000 0.235 231 D C 1.161 177.440 176.300 -0.035 0.000 1.137 231 D CA 1.622 55.586 54.000 -0.061 0.000 0.868 231 D CB 1.011 41.782 40.800 -0.049 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.094 109.869 108.800 -0.041 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 -0.203 174.698 174.900 0.002 0.000 1.062 232 G CA 0.001 45.093 45.100 -0.013 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.288 120.181 119.914 -0.035 0.000 2.733 233 V HA 0.448 4.568 4.120 -0.000 0.000 0.306 233 V C -0.125 175.923 176.094 -0.076 0.000 1.084 233 V CA -1.602 60.708 62.300 0.015 0.000 0.905 233 V CB 1.924 33.831 31.823 0.141 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.354 121.144 118.700 0.149 0.000 2.530 234 N HA 0.440 5.180 4.740 -0.000 0.000 0.277 234 N C -0.714 175.080 175.510 0.474 0.000 1.168 234 N CA -0.087 53.146 53.050 0.305 0.000 0.979 234 N CB 0.782 39.697 38.487 0.712 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.122 119.167 119.070 0.365 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.453 174.911 175.328 0.061 0.000 1.074 235 H CA -0.813 55.347 56.048 0.186 0.000 1.226 235 H CB 2.460 32.400 29.762 0.297 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.131 123.573 120.400 0.070 0.000 2.297 236 K HA 0.185 4.505 4.320 -0.000 0.000 0.286 236 K C -0.966 175.698 176.600 0.107 0.000 1.053 236 K CA -0.576 55.739 56.287 0.047 0.000 0.940 236 K CB 0.773 33.316 32.500 0.072 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.424 124.625 121.223 -0.037 0.000 2.334 237 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 237 L C -0.979 175.941 176.870 0.083 0.000 1.036 237 L CA 0.033 54.884 54.840 0.019 0.000 0.807 237 L CB 1.649 43.589 42.059 -0.198 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.151 123.614 120.400 0.105 0.000 2.378 238 D HA 0.414 5.054 4.640 -0.000 0.000 0.265 238 D C -1.197 175.101 176.300 -0.003 0.000 1.229 238 D CA -0.231 53.754 54.000 -0.024 0.000 0.914 238 D CB 0.840 41.502 40.800 -0.230 0.000 1.140 238 D HN 0.247 nan 8.370 nan 0.000 0.516 239 V N 1.475 121.392 119.914 0.006 0.000 3.109 239 V HA 0.471 4.591 4.120 -0.000 0.000 0.317 239 V C 1.216 177.303 176.094 -0.012 0.000 1.074 239 V CA -0.709 61.597 62.300 0.011 0.000 1.033 239 V CB 1.715 33.550 31.823 0.020 0.000 1.111 239 V HN 0.652 nan 8.190 nan 0.000 0.458 240 T N -2.451 112.097 114.554 -0.009 0.000 3.540 240 T HA 0.063 4.413 4.350 -0.000 0.000 0.269 240 T C 1.268 175.960 174.700 -0.014 0.000 1.481 240 T CA 0.166 62.256 62.100 -0.017 0.000 1.224 240 T CB -0.577 68.282 68.868 -0.014 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.529 114.017 114.554 -0.014 0.000 2.882 241 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 241 T C 2.137 176.829 174.700 -0.014 0.000 1.104 241 T CA 1.166 63.258 62.100 -0.013 0.000 1.118 241 T CB -0.635 68.227 68.868 -0.011 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.013 124.825 122.820 -0.014 0.000 1.858 242 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 242 A C 2.703 180.280 177.584 -0.012 0.000 1.190 242 A CA 2.351 54.380 52.037 -0.013 0.000 0.617 242 A CB -1.235 17.757 19.000 -0.014 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.201 109.346 114.554 -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 -0.010 0.000 0.988 243 T CB -0.620 68.243 68.868 -0.008 0.000 0.993 243 T HN 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.891 119.483 118.600 -0.014 0.000 2.667 244 c HA 0.814 5.384 4.570 -0.000 0.000 0.323 244 c C -0.080 173.996 174.090 -0.022 0.000 1.214 244 c CA -0.488 55.831 56.329 -0.017 0.000 1.721 244 c CB 1.900 44.404 42.510 -0.010 0.000 2.275 244 c HN 0.455 nan 8.230 nan 0.000 0.491 245 T N 2.270 116.806 114.554 -0.031 0.000 2.879 245 T HA 0.529 4.879 4.350 -0.000 0.000 0.290 245 T C -1.038 173.631 174.700 -0.052 0.000 0.993 245 T CA -0.071 62.005 62.100 -0.040 0.000 0.975 245 T CB 0.902 69.743 68.868 -0.045 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.909 125.441 120.570 -0.063 0.000 2.433 246 I HA 0.668 4.838 4.170 -0.000 0.000 0.292 246 I C -0.645 175.385 176.117 -0.145 0.000 1.001 246 I CA -0.932 60.314 61.300 -0.089 0.000 1.119 246 I CB 0.826 38.779 38.000 -0.078 0.000 1.289 246 I HN 0.632 nan 8.210 nan 0.000 0.438 247 R N 4.929 125.347 120.500 -0.138 0.000 2.750 247 R HA 0.382 4.722 4.340 -0.000 0.000 0.281 247 R C -1.149 175.080 176.300 -0.118 0.000 0.972 247 R CA -0.887 55.125 56.100 -0.146 0.000 0.912 247 R CB 1.346 31.585 30.300 -0.101 0.000 1.187 247 R HN 0.603 nan 8.270 nan 0.000 0.464 248 N N 2.275 120.898 118.700 -0.129 0.000 2.439 248 N HA 0.170 4.910 4.740 -0.000 0.000 0.243 248 N C -1.014 174.543 175.510 0.079 0.000 1.088 248 N CA -0.479 52.575 53.050 0.007 0.000 0.940 248 N CB 0.604 39.047 38.487 -0.074 0.000 1.180 248 N HN 0.494 nan 8.380 nan 0.000 0.505 249 c N 3.084 121.775 118.600 0.152 0.000 2.376 249 c HA 0.469 5.039 4.570 -0.000 0.000 0.335 249 c C 0.076 174.345 174.090 0.299 0.000 1.229 249 c CA -1.062 55.403 56.329 0.226 0.000 1.867 249 c CB 1.043 43.709 42.510 0.261 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.180 122.721 120.400 0.235 0.000 2.235 250 K HA 0.368 4.688 4.320 -0.000 0.000 0.266 250 K C -0.168 176.448 176.600 0.027 0.000 0.980 250 K CA -0.367 55.992 56.287 0.121 0.000 0.849 250 K CB 2.176 34.704 32.500 0.048 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 2.362 122.651 120.400 -0.185 0.000 2.627 251 K HA 0.470 4.790 4.320 -0.000 0.000 0.269 251 K C -0.001 176.353 176.600 -0.409 0.000 1.029 251 K CA -0.339 55.571 56.287 -0.628 0.000 1.026 251 K CB 0.488 32.468 32.500 -0.867 0.000 1.350 251 K HN 0.428 nan 8.250 nan 0.000 0.506 252 L N -2.194 118.752 121.223 -0.462 0.000 2.107 252 L HA 0.152 4.492 4.340 -0.000 0.000 0.321 252 L C -0.560 176.164 176.870 -0.242 0.000 0.558 252 L CA 0.801 55.478 54.840 -0.272 0.000 1.198 252 L CB -0.801 41.144 42.059 -0.190 0.000 1.704 252 L HN 0.833 nan 8.230 nan 0.000 0.332 253 G N 1.259 109.955 108.800 -0.174 0.000 2.971 253 G HA2 0.319 4.279 3.960 -0.000 0.000 0.227 253 G HA3 0.319 4.279 3.960 -0.000 0.000 0.227 253 G C -2.729 172.073 174.900 -0.163 0.000 1.214 253 G CA 0.440 45.459 45.100 -0.135 0.000 0.854 253 G HN 0.501 nan 8.290 nan 0.000 0.566 254 P HA 0.448 nan 4.420 nan 0.000 0.319 254 P C -0.625 176.639 177.300 -0.059 0.000 1.291 254 P CA -0.971 62.073 63.100 -0.093 0.000 0.817 254 P CB 1.240 32.899 31.700 -0.068 0.000 1.349 255 R N 1.268 121.749 120.500 -0.032 0.000 2.343 255 R HA 0.231 4.571 4.340 -0.000 0.000 0.320 255 R C -0.172 176.126 176.300 -0.003 0.000 0.956 255 R CA -0.315 55.776 56.100 -0.016 0.000 0.836 255 R CB 1.045 31.347 30.300 0.004 0.000 1.151 255 R HN 0.431 nan 8.270 nan 0.000 0.450 256 E N 2.547 122.738 120.200 -0.015 0.000 2.303 256 E HA 0.096 4.446 4.350 -0.000 0.000 0.211 256 E C 0.028 176.623 176.600 -0.010 0.000 1.223 256 E CA 0.014 56.411 56.400 -0.005 0.000 1.344 256 E CB 0.126 29.814 29.700 -0.020 0.000 1.299 256 E HN 0.455 nan 8.360 nan 0.000 0.441 257 N N -0.610 118.097 118.700 0.012 0.000 2.936 257 N HA -0.004 4.736 4.740 -0.000 0.000 0.165 257 N C 0.552 176.124 175.510 0.105 0.000 1.621 257 N CA -0.428 52.640 53.050 0.031 0.000 1.214 257 N CB -0.158 38.313 38.487 -0.028 0.000 0.959 257 N HN 0.040 nan 8.380 nan 0.000 0.573 258 V N 1.426 121.395 119.914 0.091 0.000 3.221 258 V HA 0.122 4.242 4.120 -0.000 0.000 0.253 258 V C -0.226 175.937 176.094 0.115 0.000 1.630 258 V CA 1.083 63.448 62.300 0.109 0.000 1.549 258 V CB 0.126 31.999 31.823 0.082 0.000 1.018 258 V HN 0.697 nan 8.190 nan 0.000 0.534 259 A N 5.450 128.345 122.820 0.125 0.000 3.044 259 A HA 0.523 4.843 4.320 -0.000 0.000 0.289 259 A C -0.783 176.868 177.584 0.113 0.000 1.236 259 A CA -0.202 51.904 52.037 0.115 0.000 0.871 259 A CB 0.550 19.626 19.000 0.126 0.000 1.424 259 A HN 1.182 nan 8.150 nan 0.000 0.564 260 V N 2.799 122.774 119.914 0.101 0.000 2.475 260 V HA -0.008 4.112 4.120 -0.000 0.000 0.292 260 V C 0.368 176.521 176.094 0.097 0.000 1.003 260 V CA 1.090 63.451 62.300 0.101 0.000 1.120 260 V CB -0.323 31.556 31.823 0.093 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.763 126.398 120.570 0.108 0.000 2.321 261 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 261 I C 0.302 176.482 176.117 0.105 0.000 0.998 261 I CA -0.256 61.102 61.300 0.096 0.000 1.227 261 I CB 1.158 39.215 38.000 0.095 0.000 1.368 261 I HN 0.604 nan 8.210 nan 0.000 0.466 262 Q N 5.655 125.509 119.800 0.089 0.000 2.296 262 Q HA 0.450 4.790 4.340 -0.000 0.000 0.257 262 Q C -0.915 175.135 176.000 0.084 0.000 0.942 262 Q CA -0.629 55.233 55.803 0.099 0.000 0.939 262 Q CB 2.226 31.018 28.738 0.089 0.000 1.198 262 Q HN 0.459 nan 8.270 nan 0.000 0.429 263 V N 1.014 120.991 119.914 0.104 0.000 2.435 263 V HA 0.897 5.017 4.120 -0.000 0.000 0.290 263 V C 0.437 176.590 176.094 0.100 0.000 1.030 263 V CA -0.491 61.854 62.300 0.076 0.000 0.881 263 V CB 1.064 32.900 31.823 0.022 0.000 0.983 263 V HN 0.956 nan 8.190 nan 0.000 0.445 264 G N 2.489 111.326 108.800 0.063 0.000 2.627 264 G HA2 0.439 4.399 3.960 -0.000 0.000 0.680 264 G HA3 0.439 4.399 3.960 -0.000 0.000 0.680 264 G C 0.518 175.338 174.900 -0.132 0.000 1.341 264 G CA -0.304 44.824 45.100 0.046 0.000 0.835 264 G HN 1.447 nan 8.290 nan 0.000 0.643 265 G N 0.924 109.546 108.800 -0.296 0.000 3.011 265 G HA2 0.051 4.011 3.960 -0.000 0.000 0.312 265 G HA3 0.051 4.011 3.960 -0.000 0.000 0.312 265 G C 1.291 175.996 174.900 -0.325 0.000 1.189 265 G CA 2.972 47.818 45.100 -0.423 0.000 1.054 265 G HN 2.591 nan 8.290 nan 0.000 0.823 266 S N -2.104 113.360 115.700 -0.393 0.000 2.685 266 S HA 0.528 4.998 4.470 -0.000 0.000 0.282 266 S C -0.746 173.813 174.600 -0.069 0.000 1.159 266 S CA 0.291 58.380 58.200 -0.184 0.000 0.833 266 S CB 2.235 65.330 63.200 -0.175 0.000 1.151 266 S HN 0.154 nan 8.310 nan 0.000 0.485 267 D N 1.026 121.407 120.400 -0.031 0.000 2.722 267 D HA 0.262 4.902 4.640 -0.000 0.000 0.239 267 D C -0.520 175.791 176.300 0.018 0.000 1.249 267 D CA -0.186 53.819 54.000 0.008 0.000 0.830 267 D CB -0.123 40.681 40.800 0.005 0.000 1.025 267 D HN 0.362 nan 8.370 nan 0.000 0.486 268 V N 2.251 122.179 119.914 0.024 0.000 2.284 268 V HA 0.283 4.403 4.120 -0.000 0.000 0.260 268 V C -0.084 176.042 176.094 0.052 0.000 1.084 268 V CA -0.639 61.680 62.300 0.032 0.000 0.894 268 V CB 0.737 32.577 31.823 0.027 0.000 1.119 268 V HN 0.132 nan 8.190 nan 0.000 0.484 269 L N 4.279 125.530 121.223 0.047 0.000 2.406 269 L HA 0.690 5.030 4.340 -0.000 0.000 0.270 269 L C -0.721 176.175 176.870 0.044 0.000 0.982 269 L CA 0.003 54.875 54.840 0.053 0.000 0.843 269 L CB 1.702 43.797 42.059 0.061 0.000 1.225 269 L HN 0.409 nan 8.230 nan 0.000 0.412 270 D N 4.396 124.822 120.400 0.044 0.000 2.229 270 D HA 0.428 5.068 4.640 -0.000 0.000 0.249 270 D C 0.970 177.299 176.300 0.047 0.000 1.027 270 D CA -0.026 53.997 54.000 0.038 0.000 0.923 270 D CB 2.179 42.998 40.800 0.033 0.000 1.174 270 D HN 0.643 nan 8.370 nan 0.000 0.443 271 I N -2.737 117.860 120.570 0.044 0.000 4.327 271 I HA 0.117 4.287 4.170 -0.000 0.000 0.331 271 I C 0.305 176.453 176.117 0.053 0.000 1.348 271 I CA -0.261 61.075 61.300 0.059 0.000 1.152 271 I CB 0.549 38.584 38.000 0.057 0.000 1.151 271 I HN 0.107 nan 8.210 nan 0.000 0.410 272 T N 0.167 114.741 114.554 0.035 0.000 2.761 272 T HA 0.603 4.953 4.350 -0.000 0.000 0.296 272 T C 1.167 175.884 174.700 0.029 0.000 0.934 272 T CA -0.035 62.080 62.100 0.025 0.000 1.091 272 T CB 1.958 70.834 68.868 0.013 0.000 0.896 272 T HN 0.271 nan 8.240 nan 0.000 0.515 273 A N 2.850 125.688 122.820 0.030 0.000 2.066 273 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 273 A C 1.329 178.920 177.584 0.012 0.000 1.157 273 A CA 0.806 52.857 52.037 0.024 0.000 0.670 273 A CB -0.516 18.498 19.000 0.023 0.000 0.804 273 A HN 0.970 nan 8.150 nan 0.000 0.453 274 D N -1.064 119.341 120.400 0.008 0.000 2.469 274 D HA 0.277 4.917 4.640 -0.000 0.000 0.278 274 D C -2.145 174.158 176.300 0.006 0.000 1.231 274 D CA -0.833 53.169 54.000 0.003 0.000 1.075 274 D CB 0.291 41.089 40.800 -0.003 0.000 1.121 274 D HN 0.117 nan 8.370 nan 0.000 0.571 275 P HA 0.144 nan 4.420 nan 0.000 0.308 275 P C 0.827 178.129 177.300 0.003 0.000 1.311 275 P CA 0.539 63.642 63.100 0.005 0.000 1.044 275 P CB 0.738 32.441 31.700 0.004 0.000 1.561 276 T N -3.671 110.883 114.554 0.001 0.000 2.976 276 T HA 0.091 4.441 4.350 -0.000 0.000 0.257 276 T C 0.997 175.696 174.700 -0.000 0.000 1.051 276 T CA 0.987 63.087 62.100 -0.000 0.000 1.141 276 T CB -0.874 67.992 68.868 -0.003 0.000 0.881 276 T HN -0.098 nan 8.240 nan 0.000 0.461 277 T N 1.836 116.390 114.554 -0.000 0.000 2.929 277 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 277 T C -0.905 173.797 174.700 0.003 0.000 1.014 277 T CA -0.470 61.630 62.100 -0.001 0.000 1.051 277 T CB 1.390 70.256 68.868 -0.004 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.235 127.057 122.820 0.003 0.000 2.457 278 A HA 0.684 5.004 4.320 -0.000 0.000 0.283 278 A C -2.819 174.768 177.584 0.006 0.000 1.166 278 A CA -1.287 50.754 52.037 0.007 0.000 0.740 278 A CB 0.811 19.816 19.000 0.008 0.000 1.181 278 A HN 0.558 nan 8.150 nan 0.000 0.446 279 P HA 0.525 nan 4.420 nan 0.000 0.303 279 P C -1.391 175.915 177.300 0.011 0.000 1.350 279 P CA -0.372 62.731 63.100 0.005 0.000 0.880 279 P CB 1.713 33.412 31.700 -0.001 0.000 1.018 280 Q N 1.912 121.718 119.800 0.010 0.000 2.394 280 Q HA 0.363 4.703 4.340 -0.000 0.000 0.259 280 Q C 0.154 176.161 176.000 0.012 0.000 1.021 280 Q CA -0.085 55.725 55.803 0.013 0.000 0.805 280 Q CB 1.825 30.569 28.738 0.010 0.000 1.226 280 Q HN 0.569 nan 8.270 nan 0.000 0.476 281 T N -1.649 112.915 114.554 0.017 0.000 2.948 281 T HA 0.403 4.753 4.350 -0.000 0.000 0.285 281 T C 0.964 175.678 174.700 0.023 0.000 1.019 281 T CA -0.713 61.398 62.100 0.017 0.000 1.013 281 T CB 1.492 70.370 68.868 0.017 0.000 1.117 281 T HN 0.223 nan 8.240 nan 0.000 0.533 282 E N 0.660 120.876 120.200 0.026 0.000 2.152 282 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 282 E C 1.721 178.347 176.600 0.043 0.000 0.983 282 E CA 0.627 57.046 56.400 0.031 0.000 0.818 282 E CB -0.054 29.666 29.700 0.033 0.000 0.758 282 E HN 0.556 nan 8.360 nan 0.000 0.467 283 R N 0.520 121.048 120.500 0.047 0.000 2.535 283 R HA 0.181 4.521 4.340 -0.000 0.000 0.233 283 R C 0.796 177.133 176.300 0.061 0.000 1.202 283 R CA 0.060 56.197 56.100 0.061 0.000 1.205 283 R CB -0.805 29.532 30.300 0.061 0.000 1.153 283 R HN 0.091 nan 8.270 nan 0.000 0.512 284 M N 2.053 121.684 119.600 0.052 0.000 1.949 284 M HA 0.293 4.773 4.480 -0.000 0.000 0.234 284 M C -0.897 175.430 176.300 0.045 0.000 0.855 284 M CA -0.376 54.955 55.300 0.052 0.000 0.800 284 M CB 0.953 33.579 32.600 0.044 0.000 1.697 284 M HN 0.110 nan 8.290 nan 0.000 0.357 285 M N 2.514 122.144 119.600 0.050 0.000 2.494 285 M HA 0.714 5.194 4.480 -0.000 0.000 0.300 285 M C -0.899 175.424 176.300 0.038 0.000 1.189 285 M CA -0.522 54.800 55.300 0.038 0.000 0.982 285 M CB 1.602 34.225 32.600 0.039 0.000 1.534 285 M HN 0.552 nan 8.290 nan 0.000 0.488 286 R N 1.531 122.045 120.500 0.022 0.000 2.604 286 R HA 0.759 5.099 4.340 -0.000 0.000 0.281 286 R C -2.135 174.172 176.300 0.011 0.000 1.020 286 R CA -0.684 55.430 56.100 0.022 0.000 0.899 286 R CB 1.590 31.899 30.300 0.014 0.000 1.205 286 R HN 0.931 nan 8.270 nan 0.000 0.450 287 I N 1.802 122.382 120.570 0.017 0.000 2.569 287 I HA 0.285 4.455 4.170 -0.000 0.000 0.296 287 I C -0.196 175.927 176.117 0.010 0.000 1.028 287 I CA -1.070 60.235 61.300 0.008 0.000 1.082 287 I CB 2.362 40.365 38.000 0.005 0.000 1.264 287 I HN 0.652 nan 8.210 nan 0.000 0.429 288 N N 5.872 124.576 118.700 0.005 0.000 2.401 288 N HA 0.038 4.778 4.740 -0.000 0.000 0.255 288 N C -0.536 174.987 175.510 0.021 0.000 1.110 288 N CA -0.477 52.586 53.050 0.020 0.000 0.949 288 N CB 0.871 39.364 38.487 0.009 0.000 1.110 288 N HN 0.497 nan 8.380 nan 0.000 0.490 289 W N 6.235 127.458 121.300 -0.129 0.000 2.322 289 W HA 0.009 4.669 4.660 -0.000 0.000 0.328 289 W C -0.435 176.003 176.519 -0.134 0.000 1.395 289 W CA 0.300 57.532 57.345 -0.190 0.000 1.267 289 W CB 0.551 29.883 29.460 -0.214 0.000 1.259 289 W HN 0.680 nan 8.180 nan 0.000 0.560 290 K N 4.251 124.179 120.400 -0.787 0.000 2.644 290 K HA 0.277 4.597 4.320 -0.000 0.000 0.231 290 K C -0.156 175.813 176.600 -1.052 0.000 1.493 290 K CA -0.338 55.575 56.287 -0.624 0.000 0.836 290 K CB 0.451 32.769 32.500 -0.302 0.000 1.853 290 K HN 0.076 nan 8.250 nan 0.000 0.390 291 K N 0.163 120.043 120.400 -0.866 0.000 2.482 291 K HA 0.178 4.498 4.320 -0.000 0.000 0.257 291 K C 0.259 176.490 176.600 -0.615 0.000 0.969 291 K CA -0.511 55.333 56.287 -0.739 0.000 0.842 291 K CB 1.355 33.716 32.500 -0.231 0.000 1.359 291 K HN 0.218 nan 8.250 nan 0.000 0.441 292 W N -0.143 120.903 121.300 -0.424 0.000 2.388 292 W HA -0.094 4.566 4.660 -0.000 0.000 0.294 292 W C 1.620 178.151 176.519 0.020 0.000 1.212 292 W CA 0.386 57.615 57.345 -0.193 0.000 1.271 292 W CB -0.033 29.353 29.460 -0.124 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.347 121.796 121.300 0.249 0.000 2.338 293 W HA -0.295 4.365 4.660 -0.000 0.000 0.304 293 W C 2.669 179.451 176.519 0.439 0.000 1.212 293 W CA 1.860 59.398 57.345 0.320 0.000 1.264 293 W CB -0.694 28.905 29.460 0.231 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.263 120.304 119.800 0.402 0.000 2.084 294 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 294 Q C 1.885 178.018 176.000 0.222 0.000 0.978 294 Q CA 2.494 58.439 55.803 0.238 0.000 0.844 294 Q CB -0.712 28.026 28.738 0.000 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.273 120.243 119.914 0.094 0.000 2.252 295 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 295 V C 2.022 178.158 176.094 0.070 0.000 1.056 295 V CA 2.187 64.491 62.300 0.006 0.000 1.022 295 V CB -0.797 30.947 31.823 -0.132 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.274 118.775 119.950 0.165 0.000 2.134 296 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 296 F C 2.312 178.141 175.800 0.048 0.000 1.097 296 F CA 1.889 59.936 58.000 0.079 0.000 1.264 296 F CB -0.749 38.206 39.000 -0.076 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.239 120.710 120.300 0.284 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 0.089 0.000 1.154 297 Y CA 2.068 60.269 58.100 0.169 0.000 1.149 297 Y CB -1.247 37.313 38.460 0.167 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.692 114.024 114.554 0.269 0.000 2.708 298 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 298 T C 2.124 176.970 174.700 0.243 0.000 1.037 298 T CA 1.553 63.799 62.100 0.244 0.000 1.146 298 T CB -0.753 68.261 68.868 0.244 0.000 0.865 298 T HN 0.097 nan 8.240 nan 0.000 0.435 299 V N 1.143 121.164 119.914 0.178 0.000 2.332 299 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 299 V C 2.606 178.801 176.094 0.170 0.000 1.055 299 V CA 1.424 63.829 62.300 0.175 0.000 1.038 299 V CB -0.664 31.234 31.823 0.125 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.081 119.847 119.914 0.023 0.000 2.283 300 V HA -0.218 3.902 4.120 -0.000 0.000 0.243 300 V C 2.395 178.481 176.094 -0.014 0.000 1.039 300 V CA 2.170 64.370 62.300 -0.167 0.000 1.016 300 V CB -0.630 30.881 31.823 -0.521 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.995 119.374 120.400 -0.051 0.000 2.311 301 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 301 D C 0.761 176.839 176.300 -0.371 0.000 0.972 301 D CA 1.302 55.180 54.000 -0.204 0.000 0.887 301 D CB -0.011 40.602 40.800 -0.311 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.228 119.153 120.300 0.135 0.000 2.696 302 Y HA 0.136 4.686 4.550 -0.000 0.000 0.255 302 Y C 1.620 177.619 175.900 0.165 0.000 1.103 302 Y CA -0.551 57.633 58.100 0.140 0.000 1.126 302 Y CB 0.699 39.223 38.460 0.107 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.299 119.806 119.914 0.318 0.000 2.287 303 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 303 V C 1.823 178.093 176.094 0.294 0.000 1.053 303 V CA 2.184 64.659 62.300 0.291 0.000 1.027 303 V CB -0.313 31.712 31.823 0.338 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.055 118.869 118.700 0.374 0.000 2.188 304 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 304 N C 1.950 177.580 175.510 0.199 0.000 1.018 304 N CA 1.164 54.396 53.050 0.305 0.000 0.858 304 N CB -0.349 38.335 38.487 0.329 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.973 120.912 119.800 0.231 0.000 2.084 305 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 305 Q C 2.334 178.416 176.000 0.136 0.000 0.978 305 Q CA 0.795 56.704 55.803 0.177 0.000 0.844 305 Q CB -0.320 28.543 28.738 0.208 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.259 120.925 120.570 0.159 0.000 2.252 306 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 306 I C 2.109 178.302 176.117 0.126 0.000 1.102 306 I CA 0.607 61.985 61.300 0.131 0.000 1.385 306 I CB -0.242 37.844 38.000 0.144 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.612 121.251 120.570 0.114 0.000 2.252 307 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 307 I C 2.567 178.749 176.117 0.109 0.000 1.102 307 I CA 1.549 62.891 61.300 0.070 0.000 1.385 307 I CB -1.161 36.812 38.000 -0.046 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.868 120.720 119.800 0.086 0.000 2.226 308 Q HA -0.150 4.191 4.340 -0.000 0.000 0.204 308 Q C 1.996 178.051 176.000 0.091 0.000 0.975 308 Q CA 1.590 57.440 55.803 0.078 0.000 0.866 308 Q CB 0.069 28.844 28.738 0.061 0.000 0.915 308 Q HN 0.491 nan 8.270 nan 0.000 0.440 309 A N 0.313 123.191 122.820 0.097 0.000 2.235 309 A HA 0.013 4.333 4.320 -0.000 0.000 0.208 309 A C 1.425 179.070 177.584 0.102 0.000 1.172 309 A CA 0.701 52.789 52.037 0.085 0.000 0.786 309 A CB -0.283 18.762 19.000 0.074 0.000 0.804 309 A HN 0.610 nan 8.150 nan 0.000 0.479 310 M N -4.038 115.651 119.600 0.149 0.000 2.314 310 M HA 0.620 5.100 4.480 -0.000 0.000 0.206 310 M C 0.364 176.766 176.300 0.170 0.000 1.539 310 M CA 0.238 55.641 55.300 0.171 0.000 1.845 310 M CB 0.309 33.066 32.600 0.263 0.000 1.080 310 M HN 0.247 nan 8.290 nan 0.000 0.885 311 S N 1.267 117.130 115.700 0.272 0.000 2.818 311 S HA 0.054 4.524 4.470 -0.000 0.000 0.848 311 S C -0.943 173.664 174.600 0.010 0.000 0.793 311 S CA 0.518 58.852 58.200 0.222 0.000 1.537 311 S CB -0.816 62.492 63.200 0.180 0.000 1.099 311 S HN 0.948 nan 8.310 nan 0.000 0.425 312 K N 0.000 120.320 120.400 -0.133 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 -0.146 0.000 0.838 312 K CB 0.000 32.467 32.500 -0.054 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543