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 2q52_1_A DATA FIRST_RESID 11 DATA SEQUENCE DFGIIVILWK QVTVKEDGKV PLEPFLTAAK EVLRVVDAFG SGFRIVKNDI DATA SEQUENCE AGNIKKLYRA NQTVHAETLQ ELIIAENSPD GLATVALLWL KRAFQFIASF DATA SEQUENCE LRRLVVTDKS LEQCVTEAYN CTLRPCHSAV IQKVFWGGVK LAPSRERFYR DATA SEQUENCE KLHPDLNIAK AKIEEFLIEL HDPLCCIVQF FFQRELEDQC WGDEVYQRKD DATA SEQUENCE SSEWLK 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.393 176.300 0.155 0.000 2.045 11 D CA 0.000 54.073 54.000 0.122 0.000 0.868 11 D CB 0.000 40.836 40.800 0.060 0.000 0.688 12 F N 2.067 122.065 119.950 0.079 0.000 2.202 12 F HA 0.065 4.592 4.527 -0.001 0.000 0.301 12 F C 2.145 177.961 175.800 0.026 0.000 1.082 12 F CA 2.205 60.228 58.000 0.037 0.000 1.313 12 F CB -0.182 38.850 39.000 0.054 0.000 1.024 12 F HN 0.259 nan 8.300 nan 0.000 0.495 13 G N 0.304 109.099 108.800 -0.007 0.000 2.501 13 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.220 13 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.220 13 G C 1.623 176.438 174.900 -0.142 0.000 1.114 13 G CA 0.895 45.927 45.100 -0.113 0.000 0.757 13 G HN 0.471 nan 8.290 nan 0.000 0.559 14 I N 0.664 121.163 120.570 -0.119 0.000 2.454 14 I HA -0.069 4.100 4.170 -0.001 0.000 0.254 14 I C 2.336 178.382 176.117 -0.119 0.000 1.156 14 I CA 0.480 61.728 61.300 -0.087 0.000 1.433 14 I CB -0.064 37.904 38.000 -0.053 0.000 1.082 14 I HN 0.262 nan 8.210 nan 0.000 0.432 15 I N -0.903 119.511 120.570 -0.260 0.000 2.361 15 I HA -0.275 3.894 4.170 -0.001 0.000 0.251 15 I C 2.153 178.302 176.117 0.054 0.000 1.133 15 I CA 1.147 62.321 61.300 -0.211 0.000 1.413 15 I CB 0.053 37.664 38.000 -0.649 0.000 1.073 15 I HN 0.024 nan 8.210 nan 0.000 0.424 16 V N 1.232 121.142 119.914 -0.007 0.000 2.307 16 V HA -0.291 3.828 4.120 -0.001 0.000 0.245 16 V C 2.303 178.483 176.094 0.143 0.000 1.045 16 V CA 2.035 64.417 62.300 0.136 0.000 1.024 16 V CB -0.515 31.352 31.823 0.072 0.000 0.651 16 V HN 0.365 nan 8.190 nan 0.000 0.449 17 I N -0.260 120.348 120.570 0.063 0.000 2.226 17 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 17 I C 2.329 178.470 176.117 0.040 0.000 1.100 17 I CA 1.629 62.957 61.300 0.047 0.000 1.374 17 I CB -0.328 37.679 38.000 0.013 0.000 1.057 17 I HN 0.257 nan 8.210 nan 0.000 0.413 18 L N -1.098 120.128 121.223 0.005 0.000 2.093 18 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 18 L C 2.270 179.048 176.870 -0.152 0.000 1.085 18 L CA 1.392 56.175 54.840 -0.095 0.000 0.755 18 L CB -0.550 41.404 42.059 -0.174 0.000 0.904 18 L HN 0.315 nan 8.230 nan 0.000 0.435 19 W N 0.477 121.792 121.300 0.025 0.000 2.467 19 W HA -0.132 4.527 4.660 -0.002 0.000 0.275 19 W C 2.629 179.190 176.519 0.070 0.000 1.239 19 W CA 0.736 58.116 57.345 0.058 0.000 1.266 19 W CB 0.027 29.558 29.460 0.118 0.000 1.112 19 W HN -0.015 nan 8.180 nan 0.000 0.576 20 K N 0.779 121.311 120.400 0.221 0.000 2.148 20 K HA -0.171 4.149 4.320 -0.001 0.000 0.204 20 K C 1.654 178.313 176.600 0.098 0.000 1.050 20 K CA 1.554 57.934 56.287 0.155 0.000 0.942 20 K CB -0.377 32.192 32.500 0.115 0.000 0.724 20 K HN 0.175 nan 8.250 nan 0.000 0.446 21 Q N -0.247 119.582 119.800 0.049 0.000 2.437 21 Q HA 0.007 4.347 4.340 -0.001 0.000 0.210 21 Q C -0.199 175.814 176.000 0.021 0.000 0.972 21 Q CA 0.511 56.323 55.803 0.016 0.000 0.903 21 Q CB 0.298 29.022 28.738 -0.022 0.000 0.967 21 Q HN 0.025 nan 8.270 nan 0.000 0.486 22 V N 2.880 122.819 119.914 0.042 0.000 2.071 22 V HA 0.029 4.149 4.120 -0.001 0.000 0.254 22 V C 0.332 176.511 176.094 0.141 0.000 1.456 22 V CA -0.126 62.227 62.300 0.089 0.000 1.383 22 V CB -0.612 31.279 31.823 0.114 0.000 1.433 22 V HN 0.209 nan 8.190 nan 0.000 0.499 23 T N 0.534 115.143 114.554 0.093 0.000 2.737 23 T HA 0.480 4.829 4.350 -0.001 0.000 0.296 23 T C -0.287 174.458 174.700 0.075 0.000 0.922 23 T CA -0.485 61.666 62.100 0.085 0.000 1.079 23 T CB 1.175 70.077 68.868 0.058 0.000 0.892 23 T HN 0.126 nan 8.240 nan 0.000 0.514 24 V N 5.311 125.277 119.914 0.085 0.000 2.318 24 V HA 0.294 4.414 4.120 -0.001 0.000 0.271 24 V C 0.653 176.778 176.094 0.051 0.000 1.030 24 V CA -0.705 61.633 62.300 0.063 0.000 0.844 24 V CB 0.336 32.205 31.823 0.077 0.000 1.015 24 V HN 0.859 nan 8.190 nan 0.000 0.460 25 K N 2.544 122.964 120.400 0.034 0.000 2.761 25 K HA 0.282 4.602 4.320 -0.001 0.000 0.286 25 K C 1.227 177.841 176.600 0.024 0.000 1.019 25 K CA -0.601 55.703 56.287 0.029 0.000 1.070 25 K CB 0.700 33.213 32.500 0.021 0.000 1.387 25 K HN 0.481 nan 8.250 nan 0.000 0.509 26 E N 1.276 121.488 120.200 0.020 0.000 2.160 26 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 26 E C 1.143 177.751 176.600 0.013 0.000 0.991 26 E CA 1.523 57.933 56.400 0.018 0.000 0.810 26 E CB -0.218 29.492 29.700 0.015 0.000 0.742 26 E HN 0.485 nan 8.360 nan 0.000 0.466 27 D N -0.805 119.599 120.400 0.007 0.000 2.371 27 D HA -0.012 4.628 4.640 -0.001 0.000 0.221 27 D C 0.888 177.182 176.300 -0.011 0.000 0.986 27 D CA 1.058 55.057 54.000 -0.002 0.000 0.899 27 D CB -0.355 40.440 40.800 -0.007 0.000 0.902 27 D HN 0.323 nan 8.370 nan 0.000 0.530 28 G N 0.885 109.682 108.800 -0.005 0.000 2.225 28 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.267 28 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.267 28 G C 0.082 174.943 174.900 -0.066 0.000 1.024 28 G CA 0.341 45.432 45.100 -0.015 0.000 0.784 28 G HN 0.239 nan 8.290 nan 0.000 0.507 29 K N -0.393 119.967 120.400 -0.066 0.000 2.156 29 K HA 0.672 4.991 4.320 -0.001 0.000 0.254 29 K C -0.020 176.537 176.600 -0.073 0.000 0.950 29 K CA -0.863 55.357 56.287 -0.112 0.000 0.849 29 K CB 2.488 34.934 32.500 -0.089 0.000 1.100 29 K HN 0.084 nan 8.250 nan 0.000 0.434 30 V N 4.666 124.516 119.914 -0.108 0.000 2.347 30 V HA 0.212 4.331 4.120 -0.001 0.000 0.280 30 V C -2.057 174.012 176.094 -0.041 0.000 1.021 30 V CA -2.087 60.178 62.300 -0.057 0.000 0.847 30 V CB 1.396 33.147 31.823 -0.119 0.000 0.990 30 V HN 0.626 nan 8.190 nan 0.000 0.444 31 P HA 0.010 nan 4.420 nan 0.000 0.263 31 P C 0.811 178.141 177.300 0.049 0.000 1.195 31 P CA 0.223 63.338 63.100 0.025 0.000 0.762 31 P CB 1.406 33.128 31.700 0.037 0.000 0.799 32 L N 3.709 124.951 121.223 0.031 0.000 2.056 32 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 32 L C 2.296 179.218 176.870 0.088 0.000 1.078 32 L CA 1.652 56.520 54.840 0.048 0.000 0.749 32 L CB -0.241 41.833 42.059 0.025 0.000 0.901 32 L HN 0.270 nan 8.230 nan 0.000 0.433 33 E N -0.274 119.974 120.200 0.080 0.000 2.112 33 E HA -0.088 4.262 4.350 -0.001 0.000 0.190 33 E C -0.397 176.228 176.600 0.042 0.000 0.979 33 E CA 0.863 57.319 56.400 0.094 0.000 0.814 33 E CB -1.394 28.368 29.700 0.103 0.000 0.762 33 E HN 0.491 nan 8.360 nan 0.000 0.460 34 P HA -0.095 nan 4.420 nan 0.000 0.219 34 P C 1.371 178.564 177.300 -0.179 0.000 1.150 34 P CA 0.744 63.807 63.100 -0.061 0.000 0.814 34 P CB -0.167 31.513 31.700 -0.033 0.000 0.787 35 F N 0.226 120.034 119.950 -0.237 0.000 2.113 35 F HA -0.127 4.399 4.527 -0.001 0.000 0.297 35 F C 1.843 177.436 175.800 -0.346 0.000 1.103 35 F CA 1.481 59.262 58.000 -0.364 0.000 1.248 35 F CB -0.746 38.171 39.000 -0.138 0.000 0.999 35 F HN -0.266 nan 8.300 nan 0.000 0.475 36 L N -0.653 120.511 121.223 -0.099 0.000 2.109 36 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 36 L C 2.340 179.132 176.870 -0.129 0.000 1.086 36 L CA 1.517 56.269 54.840 -0.148 0.000 0.760 36 L CB -1.153 40.772 42.059 -0.223 0.000 0.910 36 L HN 0.139 nan 8.230 nan 0.000 0.437 37 T N 0.164 114.659 114.554 -0.098 0.000 2.708 37 T HA -0.186 4.163 4.350 -0.001 0.000 0.266 37 T C 2.015 176.580 174.700 -0.225 0.000 1.037 37 T CA 1.496 63.547 62.100 -0.081 0.000 1.146 37 T CB -0.199 68.625 68.868 -0.072 0.000 0.865 37 T HN 0.444 nan 8.240 nan 0.000 0.435 38 A N 1.283 123.809 122.820 -0.490 0.000 1.933 38 A HA 0.161 4.480 4.320 -0.001 0.000 0.218 38 A C 2.609 179.883 177.584 -0.517 0.000 1.175 38 A CA 1.799 53.377 52.037 -0.766 0.000 0.628 38 A CB -1.000 16.970 19.000 -1.716 0.000 0.814 38 A HN 0.509 nan 8.150 nan 0.000 0.444 39 A N -0.097 122.398 122.820 -0.542 0.000 1.933 39 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 39 A C 2.121 179.728 177.584 0.039 0.000 1.175 39 A CA 1.931 53.880 52.037 -0.148 0.000 0.628 39 A CB -0.433 18.488 19.000 -0.132 0.000 0.814 39 A HN 0.566 nan 8.150 nan 0.000 0.444 40 K N -0.404 119.999 120.400 0.005 0.000 2.147 40 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 40 K C 1.273 177.905 176.600 0.054 0.000 1.049 40 K CA 1.407 57.737 56.287 0.071 0.000 0.936 40 K CB -0.066 32.478 32.500 0.072 0.000 0.722 40 K HN 0.314 nan 8.250 nan 0.000 0.446 41 E N 0.559 120.762 120.200 0.005 0.000 2.418 41 E HA -0.078 4.272 4.350 -0.001 0.000 0.197 41 E C 1.804 178.395 176.600 -0.014 0.000 1.026 41 E CA 0.456 56.852 56.400 -0.008 0.000 0.862 41 E CB 0.107 29.770 29.700 -0.062 0.000 0.799 41 E HN 0.169 nan 8.360 nan 0.000 0.518 42 V N 0.980 120.900 119.914 0.010 0.000 2.809 42 V HA -0.169 3.950 4.120 -0.001 0.000 0.256 42 V C 2.284 178.445 176.094 0.111 0.000 1.080 42 V CA 0.831 63.115 62.300 -0.026 0.000 1.102 42 V CB -0.561 31.208 31.823 -0.090 0.000 0.705 42 V HN 0.236 nan 8.190 nan 0.000 0.475 43 L N -0.312 120.995 121.223 0.141 0.000 2.261 43 L HA -0.174 4.165 4.340 -0.001 0.000 0.216 43 L C 2.710 179.677 176.870 0.162 0.000 1.114 43 L CA 1.328 56.271 54.840 0.171 0.000 0.777 43 L CB -0.598 41.548 42.059 0.145 0.000 0.910 43 L HN 0.274 nan 8.230 nan 0.000 0.440 44 R N -0.704 119.877 120.500 0.136 0.000 2.139 44 R HA -0.154 4.185 4.340 -0.001 0.000 0.243 44 R C 2.165 178.548 176.300 0.137 0.000 1.145 44 R CA 1.222 57.407 56.100 0.143 0.000 0.976 44 R CB -0.423 30.017 30.300 0.234 0.000 0.866 44 R HN 0.231 nan 8.270 nan 0.000 0.449 45 V N 0.046 120.084 119.914 0.206 0.000 2.283 45 V HA -0.176 3.943 4.120 -0.001 0.000 0.243 45 V C 2.212 178.567 176.094 0.435 0.000 1.039 45 V CA 1.552 64.036 62.300 0.306 0.000 1.016 45 V CB -0.247 31.824 31.823 0.413 0.000 0.650 45 V HN 0.108 nan 8.190 nan 0.000 0.449 46 V N 0.288 120.471 119.914 0.448 0.000 2.720 46 V HA -0.206 3.914 4.120 -0.001 0.000 0.256 46 V C 2.094 178.408 176.094 0.367 0.000 1.082 46 V CA 1.789 64.415 62.300 0.543 0.000 1.101 46 V CB -0.805 31.278 31.823 0.433 0.000 0.693 46 V HN 0.527 nan 8.190 nan 0.000 0.479 47 D N 0.795 121.335 120.400 0.233 0.000 2.224 47 D HA -0.016 4.623 4.640 -0.001 0.000 0.205 47 D C 2.167 178.520 176.300 0.089 0.000 0.965 47 D CA 1.462 55.548 54.000 0.144 0.000 0.852 47 D CB -0.077 40.778 40.800 0.091 0.000 0.947 47 D HN 0.479 nan 8.370 nan 0.000 0.494 48 A N -0.379 122.468 122.820 0.044 0.000 2.072 48 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 48 A C 1.895 179.499 177.584 0.033 0.000 1.156 48 A CA 0.211 52.179 52.037 -0.115 0.000 0.701 48 A CB -0.644 18.055 19.000 -0.502 0.000 0.816 48 A HN 0.223 nan 8.150 nan 0.000 0.458 49 F N 0.227 120.228 119.950 0.085 0.000 2.234 49 F HA 0.323 4.849 4.527 -0.001 0.000 0.296 49 F C 1.321 177.080 175.800 -0.070 0.000 1.089 49 F CA 1.283 59.281 58.000 -0.004 0.000 1.343 49 F CB 0.075 38.804 39.000 -0.451 0.000 1.040 49 F HN 0.502 nan 8.300 nan 0.000 0.498 50 G N -0.469 108.492 108.800 0.268 0.000 2.549 50 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.404 50 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.404 50 G C 0.572 175.635 174.900 0.271 0.000 1.292 50 G CA -0.106 45.100 45.100 0.177 0.000 0.935 50 G HN 0.672 nan 8.290 nan 0.000 0.512 51 S N -0.862 114.939 115.700 0.168 0.000 2.419 51 S HA 0.072 4.542 4.470 -0.001 0.000 0.235 51 S C 2.487 177.195 174.600 0.180 0.000 1.019 51 S CA 1.971 60.261 58.200 0.150 0.000 0.982 51 S CB -0.481 62.770 63.200 0.084 0.000 0.789 51 S HN 2.242 nan 8.310 nan 0.000 0.490 52 G N -0.410 108.535 108.800 0.242 0.000 2.586 52 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.215 52 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.215 52 G C 0.605 175.635 174.900 0.217 0.000 1.128 52 G CA 0.150 45.389 45.100 0.232 0.000 0.774 52 G HN 0.526 nan 8.290 nan 0.000 0.543 53 F N 0.261 120.195 119.950 -0.025 0.000 2.639 53 F HA 0.359 4.885 4.527 -0.001 0.000 0.300 53 F C 2.037 177.808 175.800 -0.047 0.000 1.109 53 F CA -1.503 56.361 58.000 -0.227 0.000 1.335 53 F CB 0.023 38.832 39.000 -0.318 0.000 1.014 53 F HN 0.120 nan 8.300 nan 0.000 0.537 54 R N 0.393 120.976 120.500 0.139 0.000 2.113 54 R HA -0.212 4.127 4.340 -0.001 0.000 0.244 54 R C 1.998 178.307 176.300 0.014 0.000 1.142 54 R CA 1.913 58.056 56.100 0.072 0.000 0.953 54 R CB -0.316 30.011 30.300 0.045 0.000 0.860 54 R HN 0.196 nan 8.270 nan 0.000 0.438 55 I N 0.628 121.184 120.570 -0.024 0.000 2.208 55 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 55 I C 2.306 178.377 176.117 -0.077 0.000 1.097 55 I CA 1.294 62.552 61.300 -0.069 0.000 1.363 55 I CB -0.491 37.459 38.000 -0.083 0.000 1.051 55 I HN 0.171 nan 8.210 nan 0.000 0.413 56 V N 0.701 120.546 119.914 -0.116 0.000 2.379 56 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 56 V C 2.578 178.667 176.094 -0.008 0.000 1.044 56 V CA 1.396 63.615 62.300 -0.136 0.000 1.036 56 V CB -0.667 30.905 31.823 -0.417 0.000 0.664 56 V HN 0.347 nan 8.190 nan 0.000 0.453 57 K N 0.975 121.400 120.400 0.041 0.000 1.985 57 K HA -0.188 4.132 4.320 -0.001 0.000 0.210 57 K C 1.943 178.586 176.600 0.071 0.000 1.047 57 K CA 1.948 58.297 56.287 0.103 0.000 0.932 57 K CB -0.561 32.021 32.500 0.136 0.000 0.716 57 K HN 0.413 nan 8.250 nan 0.000 0.439 58 N N 1.830 120.551 118.700 0.035 0.000 2.223 58 N HA -0.154 4.585 4.740 -0.001 0.000 0.185 58 N C 1.486 176.992 175.510 -0.007 0.000 1.016 58 N CA 1.143 54.200 53.050 0.013 0.000 0.863 58 N CB -0.530 37.950 38.487 -0.012 0.000 0.983 58 N HN 0.326 nan 8.380 nan 0.000 0.429 59 D N 0.862 121.245 120.400 -0.028 0.000 2.097 59 D HA -0.031 4.609 4.640 -0.001 0.000 0.195 59 D C 2.020 178.315 176.300 -0.007 0.000 0.989 59 D CA 0.634 54.600 54.000 -0.056 0.000 0.827 59 D CB -0.127 40.631 40.800 -0.071 0.000 0.966 59 D HN 0.193 nan 8.370 nan 0.000 0.456 60 I N 0.674 121.269 120.570 0.042 0.000 2.179 60 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 60 I C 2.551 178.734 176.117 0.109 0.000 1.088 60 I CA 1.101 62.457 61.300 0.092 0.000 1.357 60 I CB -0.278 37.847 38.000 0.209 0.000 1.051 60 I HN -0.016 nan 8.210 nan 0.000 0.409 61 A N 0.821 123.702 122.820 0.102 0.000 1.908 61 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 61 A C 2.385 180.018 177.584 0.082 0.000 1.181 61 A CA 2.050 54.147 52.037 0.101 0.000 0.627 61 A CB -1.485 17.565 19.000 0.082 0.000 0.818 61 A HN 0.485 nan 8.150 nan 0.000 0.445 62 G N -1.146 107.681 108.800 0.045 0.000 2.509 62 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.218 62 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.218 62 G C 1.357 176.280 174.900 0.038 0.000 1.124 62 G CA 0.905 46.021 45.100 0.027 0.000 0.776 62 G HN 0.676 nan 8.290 nan 0.000 0.547 63 N N -0.173 118.557 118.700 0.050 0.000 2.278 63 N HA 0.087 4.827 4.740 -0.001 0.000 0.181 63 N C 2.145 177.708 175.510 0.087 0.000 1.023 63 N CA 0.107 53.193 53.050 0.060 0.000 0.862 63 N CB 0.072 38.586 38.487 0.045 0.000 1.003 63 N HN 0.192 nan 8.380 nan 0.000 0.431 64 I N 1.854 122.495 120.570 0.118 0.000 2.163 64 I HA -0.310 3.859 4.170 -0.001 0.000 0.243 64 I C 2.554 178.761 176.117 0.149 0.000 1.085 64 I CA 1.300 62.671 61.300 0.118 0.000 1.347 64 I CB -0.200 37.905 38.000 0.175 0.000 1.044 64 I HN 0.151 nan 8.210 nan 0.000 0.408 65 K N 1.360 121.875 120.400 0.193 0.000 2.002 65 K HA -0.217 4.103 4.320 -0.001 0.000 0.209 65 K C 2.182 178.892 176.600 0.183 0.000 1.048 65 K CA 1.603 58.029 56.287 0.233 0.000 0.930 65 K CB -0.008 32.577 32.500 0.142 0.000 0.714 65 K HN 0.137 nan 8.250 nan 0.000 0.438 66 K N 0.593 121.058 120.400 0.108 0.000 2.074 66 K HA -0.160 4.160 4.320 -0.001 0.000 0.209 66 K C 2.176 178.823 176.600 0.078 0.000 1.048 66 K CA 1.525 57.860 56.287 0.080 0.000 0.926 66 K CB -0.170 32.362 32.500 0.053 0.000 0.713 66 K HN 0.157 nan 8.250 nan 0.000 0.444 67 L N -0.265 120.989 121.223 0.052 0.000 1.970 67 L HA -0.259 4.080 4.340 -0.001 0.000 0.212 67 L C 2.299 179.182 176.870 0.021 0.000 1.071 67 L CA 1.670 56.513 54.840 0.005 0.000 0.751 67 L CB -0.679 41.349 42.059 -0.051 0.000 0.889 67 L HN 0.242 nan 8.230 nan 0.000 0.432 68 Y N -0.330 120.017 120.300 0.078 0.000 2.069 68 Y HA -0.392 4.158 4.550 -0.001 0.000 0.278 68 Y C 2.914 178.838 175.900 0.040 0.000 1.175 68 Y CA 1.817 59.953 58.100 0.059 0.000 1.134 68 Y CB -0.436 38.056 38.460 0.053 0.000 0.965 68 Y HN 0.152 nan 8.280 nan 0.000 0.498 69 R N 0.807 121.430 120.500 0.205 0.000 2.097 69 R HA -0.265 4.074 4.340 -0.001 0.000 0.236 69 R C 2.434 178.779 176.300 0.074 0.000 1.135 69 R CA 1.678 57.845 56.100 0.112 0.000 0.934 69 R CB -0.754 29.597 30.300 0.085 0.000 0.846 69 R HN 0.338 nan 8.270 nan 0.000 0.431 70 A N 1.363 124.221 122.820 0.064 0.000 1.884 70 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 70 A C 1.140 178.739 177.584 0.026 0.000 1.197 70 A CA 1.629 53.689 52.037 0.039 0.000 0.637 70 A CB -0.930 18.094 19.000 0.040 0.000 0.827 70 A HN 0.549 nan 8.150 nan 0.000 0.450 71 N N -0.141 118.585 118.700 0.043 0.000 2.438 71 N HA 0.288 5.028 4.740 -0.001 0.000 0.267 71 N C 0.352 175.862 175.510 -0.000 0.000 1.222 71 N CA 0.598 53.667 53.050 0.031 0.000 0.930 71 N CB 0.642 39.170 38.487 0.069 0.000 1.083 71 N HN 0.615 nan 8.380 nan 0.000 0.476 72 Q N 0.478 120.211 119.800 -0.111 0.000 1.562 72 Q HA -0.020 4.320 4.340 -0.001 0.000 0.144 72 Q C 1.255 176.878 176.000 -0.629 0.000 0.455 72 Q CA 0.288 55.949 55.803 -0.237 0.000 0.775 72 Q CB -0.155 28.514 28.738 -0.116 0.000 0.814 72 Q HN 0.684 nan 8.270 nan 0.000 0.180 73 T N -0.678 113.652 114.554 -0.372 0.000 2.915 73 T HA -0.042 4.308 4.350 -0.001 0.000 0.269 73 T C 1.796 176.332 174.700 -0.272 0.000 1.071 73 T CA 1.364 63.260 62.100 -0.340 0.000 1.132 73 T CB -0.312 68.484 68.868 -0.121 0.000 0.878 73 T HN 0.087 nan 8.240 nan 0.000 0.479 74 V N 0.721 120.524 119.914 -0.185 0.000 2.323 74 V HA -0.101 4.019 4.120 -0.001 0.000 0.244 74 V C 1.263 177.393 176.094 0.060 0.000 1.041 74 V CA 1.371 63.647 62.300 -0.040 0.000 1.025 74 V CB -1.116 30.700 31.823 -0.013 0.000 0.656 74 V HN 0.674 nan 8.190 nan 0.000 0.451 75 H N -1.155 117.934 119.070 0.032 0.000 2.791 75 H HA -0.154 4.401 4.556 -0.001 0.000 0.302 75 H C 0.777 176.120 175.328 0.026 0.000 1.198 75 H CA 0.549 56.616 56.048 0.033 0.000 1.145 75 H CB -1.599 28.179 29.762 0.027 0.000 1.385 75 H HN 0.621 nan 8.280 nan 0.000 0.409 76 A N 0.630 123.520 122.820 0.118 0.000 2.498 76 A HA 0.096 4.415 4.320 -0.001 0.000 0.239 76 A C 1.630 179.252 177.584 0.064 0.000 1.068 76 A CA 0.475 52.554 52.037 0.070 0.000 0.766 76 A CB 0.542 19.565 19.000 0.039 0.000 1.003 76 A HN 0.417 nan 8.150 nan 0.000 0.497 77 E N 0.633 120.857 120.200 0.040 0.000 2.140 77 E HA -0.027 4.323 4.350 -0.001 0.000 0.191 77 E C 0.812 177.418 176.600 0.010 0.000 0.973 77 E CA 1.552 57.970 56.400 0.029 0.000 0.829 77 E CB 0.096 29.806 29.700 0.017 0.000 0.781 77 E HN 0.871 nan 8.360 nan 0.000 0.466 78 T N -2.927 111.619 114.554 -0.015 0.000 2.940 78 T HA 0.413 4.762 4.350 -0.001 0.000 0.288 78 T C 1.598 176.249 174.700 -0.080 0.000 1.045 78 T CA -0.722 61.348 62.100 -0.051 0.000 1.018 78 T CB 0.970 69.790 68.868 -0.079 0.000 1.151 78 T HN -0.049 nan 8.240 nan 0.000 0.529 79 L N 0.059 121.196 121.223 -0.143 0.000 2.046 79 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 79 L C 3.005 179.789 176.870 -0.144 0.000 1.077 79 L CA 1.313 56.057 54.840 -0.160 0.000 0.747 79 L CB -0.715 41.175 42.059 -0.282 0.000 0.896 79 L HN 0.664 nan 8.230 nan 0.000 0.432 80 Q N 0.122 119.739 119.800 -0.305 0.000 2.077 80 Q HA -0.273 4.066 4.340 -0.001 0.000 0.206 80 Q C 2.123 178.056 176.000 -0.112 0.000 0.989 80 Q CA 1.902 57.431 55.803 -0.457 0.000 0.853 80 Q CB -0.264 28.145 28.738 -0.548 0.000 0.907 80 Q HN 0.418 nan 8.270 nan 0.000 0.418 81 E N -0.485 119.669 120.200 -0.076 0.000 2.110 81 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 81 E C 1.768 178.380 176.600 0.020 0.000 0.988 81 E CA 0.694 57.088 56.400 -0.010 0.000 0.804 81 E CB -0.063 29.631 29.700 -0.010 0.000 0.745 81 E HN 0.261 nan 8.360 nan 0.000 0.458 82 L N 0.848 122.081 121.223 0.016 0.000 2.056 82 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 82 L C 2.015 178.915 176.870 0.050 0.000 1.078 82 L CA 1.277 56.136 54.840 0.032 0.000 0.749 82 L CB -0.217 41.858 42.059 0.027 0.000 0.901 82 L HN 0.189 nan 8.230 nan 0.000 0.433 83 I N -0.444 120.179 120.570 0.089 0.000 2.315 83 I HA -0.236 3.934 4.170 -0.001 0.000 0.248 83 I C 2.539 178.689 176.117 0.055 0.000 1.117 83 I CA 1.313 62.667 61.300 0.090 0.000 1.404 83 I CB -1.021 37.103 38.000 0.207 0.000 1.071 83 I HN 0.273 nan 8.210 nan 0.000 0.419 84 I N 1.077 121.705 120.570 0.098 0.000 2.286 84 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 84 I C 2.706 178.837 176.117 0.024 0.000 1.115 84 I CA 1.266 62.602 61.300 0.061 0.000 1.392 84 I CB -0.378 37.670 38.000 0.081 0.000 1.065 84 I HN 0.109 nan 8.210 nan 0.000 0.418 85 A N 0.247 123.082 122.820 0.025 0.000 1.940 85 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 85 A C 2.229 179.816 177.584 0.004 0.000 1.176 85 A CA 1.711 53.757 52.037 0.014 0.000 0.631 85 A CB -0.501 18.508 19.000 0.016 0.000 0.814 85 A HN 0.460 nan 8.150 nan 0.000 0.446 86 E N -1.195 119.006 120.200 0.001 0.000 2.158 86 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 86 E C 0.223 176.809 176.600 -0.022 0.000 0.982 86 E CA 0.298 56.693 56.400 -0.008 0.000 0.823 86 E CB -0.099 29.596 29.700 -0.007 0.000 0.766 86 E HN 0.564 nan 8.360 nan 0.000 0.468 87 N N 1.107 119.787 118.700 -0.034 0.000 2.699 87 N HA -0.192 4.548 4.740 -0.001 0.000 0.256 87 N C -1.798 173.678 175.510 -0.056 0.000 0.993 87 N CA 0.990 54.009 53.050 -0.051 0.000 0.759 87 N CB -0.856 37.612 38.487 -0.031 0.000 0.906 87 N HN 0.058 nan 8.380 nan 0.000 0.541 88 S N -0.653 115.005 115.700 -0.071 0.000 2.584 88 S HA 0.453 4.922 4.470 -0.001 0.000 0.280 88 S C -2.098 172.460 174.600 -0.071 0.000 1.162 88 S CA -0.686 57.478 58.200 -0.060 0.000 0.951 88 S CB 1.385 64.565 63.200 -0.033 0.000 1.108 88 S HN 0.050 nan 8.310 nan 0.000 0.464 89 P HA -0.017 nan 4.420 nan 0.000 0.219 89 P C 0.221 177.512 177.300 -0.016 0.000 1.146 89 P CA 1.098 64.158 63.100 -0.066 0.000 0.808 89 P CB 0.032 31.698 31.700 -0.057 0.000 0.779 90 D N -0.309 120.087 120.400 -0.007 0.000 2.340 90 D HA 0.102 4.741 4.640 -0.001 0.000 0.217 90 D C 1.293 177.602 176.300 0.016 0.000 1.081 90 D CA 0.110 54.118 54.000 0.014 0.000 0.842 90 D CB -0.058 40.747 40.800 0.009 0.000 0.934 90 D HN 0.113 nan 8.370 nan 0.000 0.511 91 G N 0.745 109.549 108.800 0.007 0.000 2.491 91 G HA2 0.143 4.102 3.960 -0.001 0.000 0.238 91 G HA3 0.143 4.102 3.960 -0.001 0.000 0.238 91 G C 1.144 176.064 174.900 0.033 0.000 1.277 91 G CA -0.467 44.640 45.100 0.012 0.000 0.851 91 G HN -0.032 nan 8.290 nan 0.000 0.573 92 L N 2.404 123.646 121.223 0.031 0.000 2.012 92 L HA -0.098 4.241 4.340 -0.001 0.000 0.210 92 L C 3.208 180.114 176.870 0.059 0.000 1.073 92 L CA 2.545 57.408 54.840 0.039 0.000 0.748 92 L CB -0.869 41.208 42.059 0.029 0.000 0.891 92 L HN 0.632 nan 8.230 nan 0.000 0.431 93 A N -1.434 121.422 122.820 0.059 0.000 1.929 93 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 93 A C 2.376 180.035 177.584 0.126 0.000 1.176 93 A CA 2.060 54.144 52.037 0.078 0.000 0.628 93 A CB -0.961 18.076 19.000 0.062 0.000 0.816 93 A HN 0.436 nan 8.150 nan 0.000 0.444 94 T N -0.228 114.392 114.554 0.111 0.000 2.701 94 T HA -0.112 4.237 4.350 -0.001 0.000 0.263 94 T C 1.886 176.747 174.700 0.268 0.000 1.040 94 T CA 1.593 63.787 62.100 0.157 0.000 1.147 94 T CB -0.531 68.327 68.868 -0.016 0.000 0.865 94 T HN 0.123 nan 8.240 nan 0.000 0.426 95 V N 1.851 121.876 119.914 0.186 0.000 2.392 95 V HA -0.209 3.910 4.120 -0.001 0.000 0.249 95 V C 2.862 179.129 176.094 0.289 0.000 1.059 95 V CA 1.744 64.188 62.300 0.240 0.000 1.051 95 V CB -1.212 30.721 31.823 0.184 0.000 0.658 95 V HN 0.550 nan 8.190 nan 0.000 0.455 96 A N -0.398 122.539 122.820 0.195 0.000 1.898 96 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 96 A C 2.130 179.790 177.584 0.127 0.000 1.181 96 A CA 1.902 54.032 52.037 0.154 0.000 0.620 96 A CB -0.489 18.569 19.000 0.096 0.000 0.819 96 A HN 0.449 nan 8.150 nan 0.000 0.442 97 L N -0.543 120.763 121.223 0.139 0.000 2.109 97 L HA -0.042 4.298 4.340 -0.001 0.000 0.207 97 L C 2.196 178.846 176.870 -0.367 0.000 1.086 97 L CA 1.800 56.643 54.840 0.005 0.000 0.760 97 L CB -0.692 41.469 42.059 0.170 0.000 0.910 97 L HN 0.388 nan 8.230 nan 0.000 0.437 98 L N -1.134 119.870 121.223 -0.365 0.000 2.021 98 L HA -0.243 4.096 4.340 -0.001 0.000 0.215 98 L C 2.088 178.628 176.870 -0.550 0.000 1.074 98 L CA 2.233 56.661 54.840 -0.687 0.000 0.760 98 L CB -0.932 41.074 42.059 -0.088 0.000 0.889 98 L HN 0.356 nan 8.230 nan 0.000 0.433 99 W N -1.300 119.834 121.300 -0.275 0.000 2.409 99 W HA -0.072 4.588 4.660 -0.001 0.000 0.299 99 W C 2.376 178.703 176.519 -0.321 0.000 1.203 99 W CA 0.672 57.863 57.345 -0.257 0.000 1.298 99 W CB -0.365 28.995 29.460 -0.167 0.000 1.127 99 W HN 0.173 nan 8.180 nan 0.000 0.528 100 L N 1.364 122.509 121.223 -0.130 0.000 2.017 100 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 100 L C 2.481 178.947 176.870 -0.673 0.000 1.073 100 L CA 1.931 56.541 54.840 -0.383 0.000 0.745 100 L CB -1.133 40.807 42.059 -0.197 0.000 0.894 100 L HN -0.086 nan 8.230 nan 0.000 0.432 101 K N -0.452 119.680 120.400 -0.447 0.000 2.009 101 K HA -0.231 4.088 4.320 -0.001 0.000 0.210 101 K C 2.231 178.645 176.600 -0.309 0.000 1.049 101 K CA 1.758 57.843 56.287 -0.337 0.000 0.929 101 K CB -0.152 32.074 32.500 -0.457 0.000 0.714 101 K HN 0.274 nan 8.250 nan 0.000 0.440 102 R N -0.050 120.223 120.500 -0.379 0.000 2.117 102 R HA -0.163 4.176 4.340 -0.001 0.000 0.243 102 R C 2.356 178.541 176.300 -0.193 0.000 1.143 102 R CA 1.476 57.374 56.100 -0.337 0.000 0.968 102 R CB -0.400 29.599 30.300 -0.502 0.000 0.863 102 R HN 0.306 nan 8.270 nan 0.000 0.444 103 A N 0.348 123.046 122.820 -0.203 0.000 1.968 103 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 103 A C 1.581 179.267 177.584 0.170 0.000 1.169 103 A CA 0.995 53.008 52.037 -0.041 0.000 0.638 103 A CB -0.272 18.660 19.000 -0.114 0.000 0.812 103 A HN 0.183 nan 8.150 nan 0.000 0.446 104 F N -0.017 119.969 119.950 0.060 0.000 2.569 104 F HA 0.055 4.582 4.527 -0.001 0.000 0.295 104 F C 2.435 178.192 175.800 -0.072 0.000 1.115 104 F CA 0.448 58.456 58.000 0.013 0.000 1.450 104 F CB -0.980 38.020 39.000 -0.001 0.000 1.107 104 F HN 0.287 nan 8.300 nan 0.000 0.563 105 Q N -0.448 119.409 119.800 0.096 0.000 2.050 105 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 105 Q C 2.167 178.174 176.000 0.011 0.000 0.980 105 Q CA 1.849 57.662 55.803 0.017 0.000 0.840 105 Q CB -0.549 28.186 28.738 -0.005 0.000 0.898 105 Q HN 0.395 nan 8.270 nan 0.000 0.424 106 F N 1.508 121.411 119.950 -0.078 0.000 2.046 106 F HA -0.245 4.282 4.527 -0.001 0.000 0.297 106 F C 1.884 177.712 175.800 0.046 0.000 1.123 106 F CA 1.202 59.165 58.000 -0.062 0.000 1.199 106 F CB -0.321 38.603 39.000 -0.126 0.000 0.972 106 F HN -0.024 nan 8.300 nan 0.000 0.474 107 I N 0.935 121.427 120.570 -0.129 0.000 2.264 107 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 107 I C 2.693 178.733 176.117 -0.128 0.000 1.111 107 I CA 1.450 62.705 61.300 -0.076 0.000 1.382 107 I CB -2.183 35.957 38.000 0.233 0.000 1.060 107 I HN 0.316 nan 8.210 nan 0.000 0.418 108 A N -0.007 122.655 122.820 -0.265 0.000 1.841 108 A HA -0.218 4.102 4.320 -0.001 0.000 0.214 108 A C 2.606 179.837 177.584 -0.589 0.000 1.195 108 A CA 2.103 53.750 52.037 -0.650 0.000 0.611 108 A CB -1.119 17.259 19.000 -1.036 0.000 0.835 108 A HN 0.382 nan 8.150 nan 0.000 0.443 109 S N -1.332 114.138 115.700 -0.383 0.000 2.380 109 S HA -0.213 4.256 4.470 -0.001 0.000 0.229 109 S C 1.740 176.271 174.600 -0.116 0.000 1.043 109 S CA 1.987 60.064 58.200 -0.205 0.000 1.038 109 S CB -0.598 62.574 63.200 -0.047 0.000 0.872 109 S HN 0.576 nan 8.310 nan 0.000 0.456 110 F N 2.201 121.950 119.950 -0.334 0.000 2.014 110 F HA -0.002 4.524 4.527 -0.001 0.000 0.295 110 F C 1.908 177.580 175.800 -0.215 0.000 1.145 110 F CA 1.636 59.463 58.000 -0.288 0.000 1.178 110 F CB -1.193 37.539 39.000 -0.448 0.000 0.972 110 F HN 0.195 nan 8.300 nan 0.000 0.476 111 L N 0.470 121.372 121.223 -0.535 0.000 2.089 111 L HA -0.285 4.054 4.340 -0.001 0.000 0.213 111 L C 2.805 179.481 176.870 -0.324 0.000 1.079 111 L CA 1.981 56.480 54.840 -0.567 0.000 0.758 111 L CB -0.832 41.098 42.059 -0.214 0.000 0.891 111 L HN 0.252 nan 8.230 nan 0.000 0.433 112 R N 0.847 121.166 120.500 -0.301 0.000 2.070 112 R HA -0.179 4.161 4.340 -0.001 0.000 0.233 112 R C 2.355 178.635 176.300 -0.032 0.000 1.137 112 R CA 1.603 57.599 56.100 -0.173 0.000 0.945 112 R CB -0.219 29.914 30.300 -0.279 0.000 0.845 112 R HN 0.242 nan 8.270 nan 0.000 0.430 113 R N 0.226 120.695 120.500 -0.052 0.000 2.303 113 R HA -0.120 4.220 4.340 -0.001 0.000 0.225 113 R C 2.069 178.363 176.300 -0.010 0.000 1.114 113 R CA 0.931 57.043 56.100 0.020 0.000 1.007 113 R CB -0.213 30.130 30.300 0.070 0.000 0.861 113 R HN 0.272 nan 8.270 nan 0.000 0.471 114 L N -0.244 120.907 121.223 -0.119 0.000 2.253 114 L HA -0.011 4.328 4.340 -0.001 0.000 0.205 114 L C 1.927 178.808 176.870 0.018 0.000 1.078 114 L CA 0.781 55.523 54.840 -0.164 0.000 0.805 114 L CB 0.372 42.137 42.059 -0.490 0.000 0.963 114 L HN 0.012 nan 8.230 nan 0.000 0.459 115 V N -2.778 117.194 119.914 0.097 0.000 3.354 115 V HA 0.057 4.176 4.120 -0.001 0.000 0.258 115 V C 1.734 177.945 176.094 0.196 0.000 1.159 115 V CA 1.196 63.631 62.300 0.225 0.000 1.125 115 V CB -0.117 31.866 31.823 0.266 0.000 0.774 115 V HN 0.252 nan 8.190 nan 0.000 0.464 116 V N -1.922 118.100 119.914 0.179 0.000 2.854 116 V HA 0.324 4.443 4.120 -0.001 0.000 0.236 116 V C 1.278 177.440 176.094 0.114 0.000 1.157 116 V CA 0.973 63.368 62.300 0.158 0.000 1.187 116 V CB -0.637 31.314 31.823 0.213 0.000 0.949 116 V HN 0.438 nan 8.190 nan 0.000 0.488 117 T N 1.975 116.592 114.554 0.105 0.000 2.766 117 T HA 0.244 4.594 4.350 -0.001 0.000 0.295 117 T C 0.139 174.881 174.700 0.071 0.000 1.024 117 T CA 0.477 62.626 62.100 0.082 0.000 1.018 117 T CB 0.518 69.434 68.868 0.080 0.000 1.002 117 T HN 0.497 nan 8.240 nan 0.000 0.532 118 D N 0.275 120.711 120.400 0.060 0.000 2.463 118 D HA 0.135 4.774 4.640 -0.001 0.000 0.224 118 D C 0.135 176.462 176.300 0.045 0.000 1.174 118 D CA -0.090 53.942 54.000 0.053 0.000 0.829 118 D CB 0.410 41.239 40.800 0.048 0.000 0.993 118 D HN 0.393 nan 8.370 nan 0.000 0.497 119 K N 1.102 121.531 120.400 0.049 0.000 2.219 119 K HA 0.180 4.500 4.320 -0.001 0.000 0.258 119 K C 1.036 177.659 176.600 0.039 0.000 1.008 119 K CA -0.329 55.987 56.287 0.048 0.000 0.928 119 K CB 0.882 33.420 32.500 0.064 0.000 0.983 119 K HN -0.043 nan 8.250 nan 0.000 0.484 120 S N 1.252 116.975 115.700 0.038 0.000 2.587 120 S HA -0.045 4.425 4.470 -0.001 0.000 0.260 120 S C 1.160 175.781 174.600 0.036 0.000 1.353 120 S CA -0.452 57.764 58.200 0.026 0.000 0.995 120 S CB 0.370 63.585 63.200 0.025 0.000 0.912 120 S HN 0.676 nan 8.310 nan 0.000 0.568 121 L N 0.161 121.391 121.223 0.012 0.000 2.109 121 L HA -0.004 4.335 4.340 -0.001 0.000 0.207 121 L C 2.738 179.670 176.870 0.104 0.000 1.086 121 L CA 1.712 56.580 54.840 0.046 0.000 0.760 121 L CB -0.554 41.480 42.059 -0.041 0.000 0.910 121 L HN 1.010 nan 8.230 nan 0.000 0.437 122 E N -0.376 119.862 120.200 0.063 0.000 2.038 122 E HA -0.354 3.996 4.350 -0.001 0.000 0.195 122 E C 2.168 178.857 176.600 0.148 0.000 1.000 122 E CA 1.831 58.286 56.400 0.092 0.000 0.803 122 E CB -0.203 29.530 29.700 0.054 0.000 0.750 122 E HN 0.614 nan 8.360 nan 0.000 0.448 123 Q N -0.113 119.761 119.800 0.124 0.000 2.226 123 Q HA -0.183 4.157 4.340 -0.001 0.000 0.204 123 Q C 2.232 178.344 176.000 0.188 0.000 0.975 123 Q CA 1.397 57.285 55.803 0.142 0.000 0.866 123 Q CB -0.207 28.591 28.738 0.101 0.000 0.915 123 Q HN 0.413 nan 8.270 nan 0.000 0.440 124 C N -0.935 118.482 119.300 0.194 0.000 2.453 124 C HA -0.059 4.400 4.460 -0.001 0.000 0.277 124 C C 2.511 177.681 174.990 0.301 0.000 1.262 124 C CA 0.867 60.045 59.018 0.267 0.000 1.718 124 C CB -0.831 27.100 27.740 0.319 0.000 2.031 124 C HN 0.486 nan 8.230 nan 0.000 0.480 125 V N 0.387 120.419 119.914 0.197 0.000 2.427 125 V HA -0.161 3.959 4.120 -0.001 0.000 0.248 125 V C 2.591 178.953 176.094 0.448 0.000 1.051 125 V CA 2.516 64.896 62.300 0.133 0.000 1.048 125 V CB -0.992 30.912 31.823 0.134 0.000 0.666 125 V HN 0.636 nan 8.190 nan 0.000 0.456 126 T N -0.228 114.610 114.554 0.473 0.000 2.643 126 T HA -0.215 4.135 4.350 -0.001 0.000 0.264 126 T C 1.821 176.811 174.700 0.482 0.000 1.045 126 T CA 1.886 64.359 62.100 0.623 0.000 1.155 126 T CB -0.237 68.890 68.868 0.431 0.000 0.863 126 T HN 0.584 nan 8.240 nan 0.000 0.420 127 E N 0.891 121.287 120.200 0.326 0.000 2.110 127 E HA -0.073 4.276 4.350 -0.001 0.000 0.193 127 E C 2.537 179.285 176.600 0.246 0.000 0.988 127 E CA 0.902 57.451 56.400 0.248 0.000 0.804 127 E CB -0.230 29.581 29.700 0.185 0.000 0.745 127 E HN 0.455 nan 8.360 nan 0.000 0.458 128 A N 1.003 123.990 122.820 0.278 0.000 1.865 128 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 128 A C 2.083 179.927 177.584 0.433 0.000 1.191 128 A CA 1.630 53.833 52.037 0.276 0.000 0.623 128 A CB -0.920 18.161 19.000 0.136 0.000 0.826 128 A HN 0.391 nan 8.150 nan 0.000 0.444 129 Y N 1.390 121.904 120.300 0.355 0.000 2.145 129 Y HA -0.216 4.333 4.550 -0.001 0.000 0.286 129 Y C 2.222 178.045 175.900 -0.128 0.000 1.145 129 Y CA 2.075 60.110 58.100 -0.108 0.000 1.148 129 Y CB -0.320 37.878 38.460 -0.436 0.000 0.981 129 Y HN 0.336 nan 8.280 nan 0.000 0.507 130 N N -0.324 118.455 118.700 0.132 0.000 2.205 130 N HA -0.186 4.554 4.740 -0.001 0.000 0.186 130 N C 1.854 177.334 175.510 -0.050 0.000 1.015 130 N CA 1.679 54.765 53.050 0.060 0.000 0.862 130 N CB -0.887 37.729 38.487 0.216 0.000 0.986 130 N HN 0.623 nan 8.380 nan 0.000 0.429 131 C N -1.507 117.792 119.300 -0.002 0.000 2.791 131 C HA 0.381 4.841 4.460 -0.001 0.000 0.270 131 C C 1.871 176.807 174.990 -0.091 0.000 1.257 131 C CA 0.297 59.313 59.018 -0.003 0.000 1.699 131 C CB -1.047 26.739 27.740 0.077 0.000 1.904 131 C HN 0.445 nan 8.230 nan 0.000 0.603 132 T N -0.992 113.431 114.554 -0.219 0.000 3.364 132 T HA 0.281 4.631 4.350 -0.001 0.000 0.179 132 T C 1.345 175.688 174.700 -0.596 0.000 0.939 132 T CA 0.142 62.052 62.100 -0.317 0.000 1.094 132 T CB -0.523 68.261 68.868 -0.140 0.000 1.532 132 T HN 0.274 nan 8.240 nan 0.000 0.346 133 L N 1.146 121.867 121.223 -0.837 0.000 2.240 133 L HA 0.292 4.631 4.340 -0.001 0.000 0.211 133 L C 3.087 179.128 176.870 -1.382 0.000 1.106 133 L CA 0.607 54.784 54.840 -1.105 0.000 0.793 133 L CB -0.464 40.874 42.059 -1.202 0.000 0.927 133 L HN 0.344 nan 8.230 nan 0.000 0.446 134 R N 1.168 120.660 120.500 -1.680 0.000 2.112 134 R HA -0.184 4.155 4.340 -0.001 0.000 0.242 134 R C -0.500 175.445 176.300 -0.592 0.000 1.137 134 R CA 2.194 57.505 56.100 -1.314 0.000 0.944 134 R CB -1.280 28.490 30.300 -0.884 0.000 0.857 134 R HN 0.221 nan 8.270 nan 0.000 0.435 135 P HA -0.091 nan 4.420 nan 0.000 0.222 135 P C 0.712 177.833 177.300 -0.298 0.000 1.147 135 P CA 1.181 64.087 63.100 -0.323 0.000 0.790 135 P CB -0.138 31.349 31.700 -0.355 0.000 0.780 136 C N -1.954 117.093 119.300 -0.421 0.000 2.539 136 C HA 0.094 4.554 4.460 -0.001 0.000 0.268 136 C C 1.354 176.393 174.990 0.081 0.000 1.395 136 C CA -0.087 58.773 59.018 -0.264 0.000 1.757 136 C CB -2.244 25.178 27.740 -0.531 0.000 1.851 136 C HN 0.305 nan 8.230 nan 0.000 0.545 137 H N 0.721 119.751 119.070 -0.067 0.000 2.459 137 H HA 0.341 4.896 4.556 -0.001 0.000 0.332 137 H C 0.580 175.906 175.328 -0.005 0.000 1.094 137 H CA -0.460 55.581 56.048 -0.012 0.000 1.224 137 H CB 1.186 30.934 29.762 -0.024 0.000 1.449 137 H HN 0.273 nan 8.280 nan 0.000 0.484 138 S N 1.754 117.526 115.700 0.119 0.000 2.572 138 S HA 0.053 4.522 4.470 -0.001 0.000 0.267 138 S C 1.607 176.256 174.600 0.081 0.000 1.361 138 S CA -0.296 57.945 58.200 0.067 0.000 1.009 138 S CB 1.089 64.306 63.200 0.028 0.000 0.888 138 S HN 0.804 nan 8.310 nan 0.000 0.553 139 A N 0.888 123.752 122.820 0.074 0.000 1.940 139 A HA -0.039 4.280 4.320 -0.001 0.000 0.219 139 A C 2.206 179.844 177.584 0.089 0.000 1.176 139 A CA 1.607 53.702 52.037 0.097 0.000 0.631 139 A CB -1.195 17.854 19.000 0.081 0.000 0.814 139 A HN 1.084 nan 8.150 nan 0.000 0.446 140 V N 0.093 120.037 119.914 0.049 0.000 2.427 140 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 140 V C 2.098 178.198 176.094 0.009 0.000 1.051 140 V CA 1.803 64.122 62.300 0.031 0.000 1.048 140 V CB -0.420 31.407 31.823 0.007 0.000 0.666 140 V HN 0.505 nan 8.190 nan 0.000 0.456 141 I N -0.101 120.453 120.570 -0.027 0.000 2.439 141 I HA -0.166 4.004 4.170 -0.001 0.000 0.251 141 I C 2.537 178.618 176.117 -0.059 0.000 1.139 141 I CA 1.335 62.565 61.300 -0.117 0.000 1.438 141 I CB -1.444 36.389 38.000 -0.280 0.000 1.085 141 I HN 0.448 nan 8.210 nan 0.000 0.427 142 Q N 0.867 120.711 119.800 0.074 0.000 2.135 142 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 142 Q C 2.146 178.205 176.000 0.098 0.000 0.981 142 Q CA 1.464 57.345 55.803 0.129 0.000 0.856 142 Q CB -0.150 28.758 28.738 0.282 0.000 0.902 142 Q HN 0.504 nan 8.270 nan 0.000 0.425 143 K N 0.059 120.566 120.400 0.178 0.000 2.097 143 K HA -0.102 4.218 4.320 -0.001 0.000 0.206 143 K C 2.093 178.760 176.600 0.111 0.000 1.049 143 K CA 1.138 57.555 56.287 0.217 0.000 0.933 143 K CB -0.042 32.549 32.500 0.151 0.000 0.717 143 K HN 0.030 nan 8.250 nan 0.000 0.442 144 V N 1.120 121.049 119.914 0.026 0.000 2.343 144 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 144 V C 1.956 178.013 176.094 -0.062 0.000 1.051 144 V CA 1.685 63.973 62.300 -0.020 0.000 1.036 144 V CB -0.487 31.300 31.823 -0.060 0.000 0.654 144 V HN 0.220 nan 8.190 nan 0.000 0.451 145 F N -0.160 119.618 119.950 -0.286 0.000 2.102 145 F HA -0.190 4.337 4.527 -0.001 0.000 0.298 145 F C 2.081 177.659 175.800 -0.369 0.000 1.105 145 F CA 1.613 59.326 58.000 -0.479 0.000 1.239 145 F CB -0.448 37.978 39.000 -0.956 0.000 0.991 145 F HN 0.161 nan 8.300 nan 0.000 0.474 146 W N 0.395 121.628 121.300 -0.110 0.000 2.342 146 W HA -0.075 4.585 4.660 -0.001 0.000 0.297 146 W C 2.681 179.111 176.519 -0.149 0.000 1.213 146 W CA 0.829 58.095 57.345 -0.133 0.000 1.251 146 W CB -1.200 28.262 29.460 0.004 0.000 1.136 146 W HN 0.152 nan 8.180 nan 0.000 0.526 147 G N 0.689 109.548 108.800 0.099 0.000 2.476 147 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 147 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 147 G C 1.721 176.610 174.900 -0.019 0.000 1.164 147 G CA 1.309 46.432 45.100 0.039 0.000 0.768 147 G HN 0.404 nan 8.290 nan 0.000 0.560 148 G N 0.054 108.790 108.800 -0.107 0.000 2.432 148 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.219 148 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.219 148 G C 1.681 176.560 174.900 -0.035 0.000 1.135 148 G CA 1.091 46.136 45.100 -0.090 0.000 0.767 148 G HN 0.359 nan 8.290 nan 0.000 0.550 149 V N 0.260 120.079 119.914 -0.160 0.000 2.809 149 V HA -0.065 4.054 4.120 -0.001 0.000 0.256 149 V C 2.662 178.779 176.094 0.037 0.000 1.080 149 V CA 1.676 63.977 62.300 0.002 0.000 1.102 149 V CB -0.200 31.628 31.823 0.007 0.000 0.705 149 V HN 0.188 nan 8.190 nan 0.000 0.475 150 K N 0.334 120.748 120.400 0.023 0.000 2.280 150 K HA 0.003 4.322 4.320 -0.001 0.000 0.202 150 K C 1.420 178.004 176.600 -0.026 0.000 1.047 150 K CA 1.032 57.323 56.287 0.006 0.000 0.942 150 K CB -0.273 32.235 32.500 0.013 0.000 0.739 150 K HN 0.390 nan 8.250 nan 0.000 0.457 151 L N 0.173 121.381 121.223 -0.024 0.000 2.685 151 L HA 0.283 4.622 4.340 -0.001 0.000 0.233 151 L C 0.262 177.001 176.870 -0.218 0.000 1.173 151 L CA -0.638 54.162 54.840 -0.067 0.000 0.961 151 L CB -0.247 41.806 42.059 -0.010 0.000 1.217 151 L HN -0.019 nan 8.230 nan 0.000 0.478 152 A N 1.642 124.276 122.820 -0.311 0.000 2.425 152 A HA 0.487 4.807 4.320 -0.001 0.000 0.249 152 A C -1.866 175.441 177.584 -0.462 0.000 1.084 152 A CA -0.832 50.789 52.037 -0.693 0.000 0.781 152 A CB -0.207 18.501 19.000 -0.486 0.000 1.019 152 A HN 0.032 nan 8.150 nan 0.000 0.490 153 P HA 0.280 nan 4.420 nan 0.000 0.279 153 P C 0.046 177.242 177.300 -0.173 0.000 1.282 153 P CA -0.265 62.687 63.100 -0.246 0.000 0.788 153 P CB 0.768 32.364 31.700 -0.174 0.000 1.139 154 S N -0.885 114.758 115.700 -0.095 0.000 2.681 154 S HA 0.218 4.688 4.470 -0.001 0.000 0.270 154 S C 1.444 176.006 174.600 -0.063 0.000 1.209 154 S CA -0.585 57.574 58.200 -0.069 0.000 0.988 154 S CB 1.035 64.211 63.200 -0.040 0.000 1.006 154 S HN 0.572 nan 8.310 nan 0.000 0.558 155 R N 0.585 121.030 120.500 -0.091 0.000 2.096 155 R HA -0.191 4.148 4.340 -0.001 0.000 0.240 155 R C 1.648 177.865 176.300 -0.138 0.000 1.139 155 R CA 2.258 58.239 56.100 -0.197 0.000 0.952 155 R CB -0.706 29.480 30.300 -0.192 0.000 0.854 155 R HN 0.775 nan 8.270 nan 0.000 0.436 156 E N 0.162 120.372 120.200 0.017 0.000 2.051 156 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 156 E C 2.037 178.696 176.600 0.099 0.000 0.991 156 E CA 1.632 58.109 56.400 0.129 0.000 0.799 156 E CB -0.266 29.494 29.700 0.099 0.000 0.748 156 E HN 0.358 nan 8.360 nan 0.000 0.449 157 R N -0.554 119.969 120.500 0.038 0.000 2.096 157 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 157 R C 2.129 178.434 176.300 0.007 0.000 1.127 157 R CA 1.068 57.175 56.100 0.011 0.000 0.968 157 R CB -0.417 29.868 30.300 -0.025 0.000 0.861 157 R HN 0.212 nan 8.270 nan 0.000 0.440 158 F N 0.303 120.175 119.950 -0.130 0.000 2.069 158 F HA -0.252 4.275 4.527 -0.001 0.000 0.298 158 F C 1.476 177.236 175.800 -0.068 0.000 1.113 158 F CA 1.600 59.511 58.000 -0.148 0.000 1.214 158 F CB -0.532 38.327 39.000 -0.234 0.000 0.978 158 F HN -0.000 nan 8.300 nan 0.000 0.474 159 Y N 0.646 120.947 120.300 0.002 0.000 2.128 159 Y HA -0.196 4.353 4.550 -0.001 0.000 0.284 159 Y C 2.665 178.455 175.900 -0.184 0.000 1.154 159 Y CA 1.776 59.808 58.100 -0.114 0.000 1.149 159 Y CB -1.053 37.410 38.460 0.005 0.000 0.976 159 Y HN 0.037 nan 8.280 nan 0.000 0.505 160 R N 0.062 120.593 120.500 0.052 0.000 2.189 160 R HA -0.093 4.246 4.340 -0.001 0.000 0.223 160 R C 1.887 178.133 176.300 -0.090 0.000 1.092 160 R CA 0.917 57.009 56.100 -0.013 0.000 0.989 160 R CB -0.122 30.182 30.300 0.005 0.000 0.876 160 R HN 0.346 nan 8.270 nan 0.000 0.457 161 K N 0.251 120.554 120.400 -0.162 0.000 2.366 161 K HA -0.006 4.314 4.320 -0.001 0.000 0.198 161 K C 1.747 178.195 176.600 -0.252 0.000 1.044 161 K CA 0.650 56.823 56.287 -0.190 0.000 0.973 161 K CB 0.177 32.552 32.500 -0.209 0.000 0.767 161 K HN 0.159 nan 8.250 nan 0.000 0.475 162 L N -0.555 120.452 121.223 -0.361 0.000 2.127 162 L HA -0.002 4.337 4.340 -0.001 0.000 0.203 162 L C 1.084 177.805 176.870 -0.249 0.000 1.080 162 L CA 0.678 55.219 54.840 -0.497 0.000 0.768 162 L CB 0.034 41.562 42.059 -0.885 0.000 0.924 162 L HN 0.271 nan 8.230 nan 0.000 0.444 163 H N -1.557 117.378 119.070 -0.225 0.000 3.087 163 H HA 0.154 4.710 4.556 -0.001 0.000 0.348 163 H C -2.322 172.962 175.328 -0.074 0.000 1.092 163 H CA -1.271 54.721 56.048 -0.094 0.000 1.285 163 H CB 2.405 32.145 29.762 -0.038 0.000 1.875 163 H HN -0.277 nan 8.280 nan 0.000 0.512 164 P HA -0.181 nan 4.420 nan 0.000 0.218 164 P C 0.191 177.545 177.300 0.090 0.000 1.154 164 P CA 1.415 64.477 63.100 -0.063 0.000 0.872 164 P CB 0.223 31.834 31.700 -0.149 0.000 0.790 165 D N -0.984 119.603 120.400 0.312 0.000 2.313 165 D HA 0.063 4.703 4.640 -0.001 0.000 0.239 165 D C 1.400 177.746 176.300 0.076 0.000 1.142 165 D CA -0.164 53.939 54.000 0.173 0.000 0.847 165 D CB 0.639 41.532 40.800 0.156 0.000 1.082 165 D HN -0.097 nan 8.370 nan 0.000 0.480 166 L N 3.802 125.026 121.223 0.001 0.000 2.013 166 L HA -0.273 4.067 4.340 -0.001 0.000 0.212 166 L C 1.945 178.693 176.870 -0.205 0.000 1.073 166 L CA 1.421 56.206 54.840 -0.093 0.000 0.753 166 L CB -0.455 41.565 42.059 -0.065 0.000 0.890 166 L HN 0.491 nan 8.230 nan 0.000 0.432 167 N N -0.059 118.556 118.700 -0.142 0.000 2.149 167 N HA -0.182 4.557 4.740 -0.001 0.000 0.188 167 N C 1.887 177.300 175.510 -0.161 0.000 1.019 167 N CA 1.111 54.071 53.050 -0.150 0.000 0.857 167 N CB -0.114 38.320 38.487 -0.089 0.000 0.997 167 N HN 0.314 nan 8.380 nan 0.000 0.426 168 I N 0.973 121.433 120.570 -0.184 0.000 2.233 168 I HA -0.180 3.989 4.170 -0.001 0.000 0.243 168 I C 2.544 178.544 176.117 -0.195 0.000 1.093 168 I CA 0.598 61.744 61.300 -0.256 0.000 1.380 168 I CB -0.386 37.269 38.000 -0.576 0.000 1.067 168 I HN 0.141 nan 8.210 nan 0.000 0.413 169 A N 1.021 123.731 122.820 -0.183 0.000 1.873 169 A HA -0.319 4.001 4.320 -0.001 0.000 0.218 169 A C 2.374 179.914 177.584 -0.072 0.000 1.193 169 A CA 2.361 54.338 52.037 -0.100 0.000 0.629 169 A CB -0.694 18.238 19.000 -0.113 0.000 0.826 169 A HN 0.368 nan 8.150 nan 0.000 0.447 170 K N -0.519 119.718 120.400 -0.273 0.000 2.009 170 K HA -0.125 4.194 4.320 -0.001 0.000 0.210 170 K C 2.223 178.813 176.600 -0.017 0.000 1.049 170 K CA 1.464 57.595 56.287 -0.260 0.000 0.929 170 K CB -0.437 31.749 32.500 -0.525 0.000 0.714 170 K HN 0.356 nan 8.250 nan 0.000 0.440 171 A N 1.675 124.469 122.820 -0.043 0.000 1.892 171 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 171 A C 1.975 179.619 177.584 0.099 0.000 1.188 171 A CA 1.932 53.980 52.037 0.018 0.000 0.631 171 A CB -0.490 18.497 19.000 -0.022 0.000 0.822 171 A HN 0.250 nan 8.150 nan 0.000 0.447 172 K N -0.503 119.980 120.400 0.138 0.000 2.211 172 K HA 0.050 4.370 4.320 -0.001 0.000 0.203 172 K C 1.727 178.563 176.600 0.394 0.000 1.050 172 K CA 0.990 57.419 56.287 0.237 0.000 0.945 172 K CB -0.532 32.146 32.500 0.297 0.000 0.732 172 K HN 0.628 nan 8.250 nan 0.000 0.451 173 I N 1.141 122.008 120.570 0.496 0.000 2.394 173 I HA -0.231 3.939 4.170 -0.001 0.000 0.251 173 I C 1.963 178.335 176.117 0.424 0.000 1.136 173 I CA 1.104 62.739 61.300 0.559 0.000 1.425 173 I CB -0.084 38.190 38.000 0.457 0.000 1.079 173 I HN 0.204 nan 8.210 nan 0.000 0.425 174 E N 0.543 120.942 120.200 0.330 0.000 2.072 174 E HA -0.227 4.122 4.350 -0.001 0.000 0.191 174 E C 2.026 178.810 176.600 0.306 0.000 0.985 174 E CA 1.167 57.773 56.400 0.343 0.000 0.801 174 E CB -0.073 29.765 29.700 0.229 0.000 0.750 174 E HN 0.522 nan 8.360 nan 0.000 0.452 175 E N 0.251 120.589 120.200 0.230 0.000 2.106 175 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 175 E C 1.846 178.576 176.600 0.217 0.000 0.984 175 E CA 0.610 57.120 56.400 0.183 0.000 0.806 175 E CB -0.158 29.620 29.700 0.130 0.000 0.750 175 E HN 0.164 nan 8.360 nan 0.000 0.458 176 F N 1.932 121.928 119.950 0.077 0.000 2.043 176 F HA -0.228 4.299 4.527 -0.001 0.000 0.297 176 F C 1.873 177.674 175.800 0.003 0.000 1.121 176 F CA 1.489 59.489 58.000 0.000 0.000 1.199 176 F CB -0.589 38.381 39.000 -0.050 0.000 0.968 176 F HN -0.086 nan 8.300 nan 0.000 0.478 177 L N -0.006 121.014 121.223 -0.339 0.000 2.129 177 L HA -0.269 4.071 4.340 -0.001 0.000 0.212 177 L C 2.595 179.504 176.870 0.066 0.000 1.087 177 L CA 1.462 56.071 54.840 -0.386 0.000 0.757 177 L CB -0.716 41.206 42.059 -0.227 0.000 0.896 177 L HN 0.272 nan 8.230 nan 0.000 0.434 178 I N -0.612 120.099 120.570 0.235 0.000 2.179 178 I HA -0.235 3.935 4.170 -0.001 0.000 0.242 178 I C 2.472 178.675 176.117 0.144 0.000 1.088 178 I CA 1.095 62.541 61.300 0.243 0.000 1.357 178 I CB -0.234 37.871 38.000 0.175 0.000 1.051 178 I HN 0.246 nan 8.210 nan 0.000 0.409 179 E N 0.357 120.618 120.200 0.103 0.000 2.216 179 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 179 E C 1.993 178.682 176.600 0.148 0.000 0.988 179 E CA 0.774 57.270 56.400 0.160 0.000 0.834 179 E CB -0.245 29.606 29.700 0.251 0.000 0.772 179 E HN 0.334 nan 8.360 nan 0.000 0.479 180 L N 0.896 122.004 121.223 -0.191 0.000 2.395 180 L HA -0.063 4.276 4.340 -0.001 0.000 0.218 180 L C 2.224 179.035 176.870 -0.098 0.000 1.130 180 L CA 1.324 55.861 54.840 -0.505 0.000 0.826 180 L CB -0.403 40.921 42.059 -1.225 0.000 0.941 180 L HN 0.139 nan 8.230 nan 0.000 0.451 181 H N -0.238 118.800 119.070 -0.054 0.000 2.293 181 H HA -0.159 4.397 4.556 -0.001 0.000 0.300 181 H C 1.282 176.609 175.328 -0.003 0.000 1.082 181 H CA 2.308 58.321 56.048 -0.059 0.000 1.308 181 H CB 0.186 29.852 29.762 -0.161 0.000 1.375 181 H HN 0.378 nan 8.280 nan 0.000 0.495 182 D N 0.236 120.757 120.400 0.201 0.000 2.137 182 D HA -0.065 4.574 4.640 -0.001 0.000 0.202 182 D C -0.709 175.666 176.300 0.126 0.000 0.970 182 D CA 0.888 54.975 54.000 0.146 0.000 0.837 182 D CB -1.289 39.629 40.800 0.196 0.000 0.981 182 D HN 0.441 nan 8.370 nan 0.000 0.475 183 P HA -0.116 nan 4.420 nan 0.000 0.216 183 P C 1.834 179.297 177.300 0.272 0.000 1.153 183 P CA 0.740 64.018 63.100 0.297 0.000 0.848 183 P CB 0.132 32.165 31.700 0.555 0.000 0.787 184 L N 0.286 121.672 121.223 0.272 0.000 2.017 184 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 184 L C 2.401 179.315 176.870 0.074 0.000 1.073 184 L CA 1.902 56.871 54.840 0.216 0.000 0.745 184 L CB -1.485 40.666 42.059 0.152 0.000 0.894 184 L HN -0.044 nan 8.230 nan 0.000 0.432 185 C N -1.412 117.862 119.300 -0.043 0.000 2.432 185 C HA -0.133 4.326 4.460 -0.001 0.000 0.280 185 C C 3.160 178.169 174.990 0.031 0.000 1.353 185 C CA 0.693 59.664 59.018 -0.078 0.000 1.766 185 C CB -1.719 25.836 27.740 -0.310 0.000 1.924 185 C HN 0.852 nan 8.230 nan 0.000 0.509 186 C N 0.703 120.035 119.300 0.053 0.000 2.446 186 C HA -0.053 4.407 4.460 -0.001 0.000 0.277 186 C C 2.509 177.582 174.990 0.139 0.000 1.275 186 C CA 1.114 60.180 59.018 0.079 0.000 1.727 186 C CB -1.336 26.430 27.740 0.043 0.000 2.010 186 C HN 0.607 nan 8.230 nan 0.000 0.486 187 I N 0.477 121.121 120.570 0.124 0.000 2.202 187 I HA -0.136 4.033 4.170 -0.001 0.000 0.242 187 I C 2.596 178.840 176.117 0.213 0.000 1.091 187 I CA 1.399 62.822 61.300 0.206 0.000 1.368 187 I CB -0.716 37.315 38.000 0.051 0.000 1.058 187 I HN 0.179 nan 8.210 nan 0.000 0.410 188 V N 0.694 120.652 119.914 0.073 0.000 2.231 188 V HA -0.332 3.788 4.120 -0.001 0.000 0.250 188 V C 2.580 178.761 176.094 0.145 0.000 1.058 188 V CA 1.894 64.202 62.300 0.014 0.000 1.022 188 V CB -0.721 31.131 31.823 0.049 0.000 0.640 188 V HN 0.475 nan 8.190 nan 0.000 0.445 189 Q N -1.352 118.604 119.800 0.260 0.000 2.226 189 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 189 Q C 2.016 178.231 176.000 0.358 0.000 0.975 189 Q CA 1.654 57.673 55.803 0.359 0.000 0.866 189 Q CB -0.514 28.369 28.738 0.241 0.000 0.915 189 Q HN 0.716 nan 8.270 nan 0.000 0.440 190 F N 0.177 120.223 119.950 0.160 0.000 2.113 190 F HA -0.145 4.382 4.527 -0.001 0.000 0.297 190 F C 1.762 177.619 175.800 0.095 0.000 1.103 190 F CA 0.818 58.892 58.000 0.124 0.000 1.248 190 F CB -0.388 38.680 39.000 0.113 0.000 0.999 190 F HN -0.083 nan 8.300 nan 0.000 0.475 191 F N -0.446 119.369 119.950 -0.225 0.000 2.269 191 F HA -0.168 4.358 4.527 -0.001 0.000 0.301 191 F C 2.005 177.627 175.800 -0.296 0.000 1.082 191 F CA 1.287 59.058 58.000 -0.383 0.000 1.360 191 F CB -0.946 37.843 39.000 -0.351 0.000 1.041 191 F HN -0.033 nan 8.300 nan 0.000 0.512 192 F N -0.352 119.621 119.950 0.039 0.000 2.234 192 F HA -0.139 4.388 4.527 -0.001 0.000 0.296 192 F C 2.550 178.311 175.800 -0.065 0.000 1.089 192 F CA 1.150 59.156 58.000 0.010 0.000 1.343 192 F CB -1.107 37.922 39.000 0.049 0.000 1.040 192 F HN -0.057 nan 8.300 nan 0.000 0.498 193 Q N 0.756 120.615 119.800 0.099 0.000 2.170 193 Q HA -0.137 4.202 4.340 -0.001 0.000 0.203 193 Q C 1.733 177.661 176.000 -0.119 0.000 0.976 193 Q CA 1.577 57.381 55.803 0.002 0.000 0.858 193 Q CB -0.102 28.650 28.738 0.023 0.000 0.907 193 Q HN 0.120 nan 8.270 nan 0.000 0.433 194 R N 0.612 120.936 120.500 -0.294 0.000 2.310 194 R HA 0.085 4.425 4.340 -0.001 0.000 0.202 194 R C -0.262 175.914 176.300 -0.208 0.000 0.933 194 R CA 0.622 56.518 56.100 -0.339 0.000 1.054 194 R CB -0.083 29.841 30.300 -0.625 0.000 0.985 194 R HN 0.428 nan 8.270 nan 0.000 0.489 195 E N 0.568 120.714 120.200 -0.090 0.000 2.389 195 E HA -0.193 4.157 4.350 -0.001 0.000 0.243 195 E C 0.219 176.796 176.600 -0.039 0.000 1.154 195 E CA 0.253 56.652 56.400 -0.002 0.000 0.723 195 E CB -1.612 28.084 29.700 -0.006 0.000 1.261 195 E HN 0.318 nan 8.360 nan 0.000 0.390 196 L N -0.432 120.735 121.223 -0.093 0.000 2.590 196 L HA 0.163 4.502 4.340 -0.001 0.000 0.227 196 L C 0.872 177.719 176.870 -0.039 0.000 1.099 196 L CA 0.094 54.879 54.840 -0.091 0.000 0.872 196 L CB 0.376 42.305 42.059 -0.217 0.000 1.088 196 L HN 0.018 nan 8.230 nan 0.000 0.479 197 E N 1.140 121.300 120.200 -0.066 0.000 2.114 197 E HA 0.103 4.453 4.350 -0.001 0.000 0.266 197 E C -0.348 176.312 176.600 0.100 0.000 0.896 197 E CA -0.294 56.007 56.400 -0.165 0.000 0.750 197 E CB 0.796 30.151 29.700 -0.576 0.000 1.121 197 E HN 0.169 nan 8.360 nan 0.000 0.413 198 D N 2.561 122.935 120.400 -0.043 0.000 2.500 198 D HA 0.026 4.665 4.640 -0.001 0.000 0.217 198 D C 0.652 176.787 176.300 -0.276 0.000 1.159 198 D CA 0.303 54.357 54.000 0.091 0.000 0.828 198 D CB 0.311 41.143 40.800 0.054 0.000 1.039 198 D HN 0.477 nan 8.370 nan 0.000 0.512 199 Q N -0.598 118.733 119.800 -0.781 0.000 2.577 199 Q HA 0.234 4.573 4.340 -0.001 0.000 0.242 199 Q C 0.138 175.188 176.000 -1.583 0.000 0.818 199 Q CA 0.060 55.248 55.803 -1.025 0.000 0.962 199 Q CB 1.050 29.427 28.738 -0.602 0.000 1.272 199 Q HN 0.181 nan 8.270 nan 0.000 0.593 200 C N 1.647 120.255 119.300 -1.153 0.000 2.322 200 C HA 0.233 4.693 4.460 -0.001 0.000 0.343 200 C C 0.571 175.271 174.990 -0.482 0.000 1.190 200 C CA -0.517 58.003 59.018 -0.831 0.000 1.704 200 C CB -1.073 26.288 27.740 -0.631 0.000 2.293 200 C HN 0.664 nan 8.230 nan 0.000 0.523 201 W N 4.560 125.833 121.300 -0.045 0.000 2.762 201 W HA 0.335 4.994 4.660 -0.001 0.000 0.265 201 W C 1.615 178.151 176.519 0.030 0.000 1.263 201 W CA 0.129 57.505 57.345 0.052 0.000 1.411 201 W CB -0.292 29.192 29.460 0.041 0.000 1.065 201 W HN 1.127 nan 8.180 nan 0.000 0.609 202 G N 1.480 110.364 108.800 0.139 0.000 2.693 202 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.226 202 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.226 202 G C -0.921 174.060 174.900 0.134 0.000 1.354 202 G CA -0.128 45.029 45.100 0.096 0.000 0.873 202 G HN 0.099 nan 8.290 nan 0.000 0.562 203 D N 0.637 121.108 120.400 0.119 0.000 2.441 203 D HA 0.252 4.891 4.640 -0.001 0.000 0.221 203 D C 1.493 177.887 176.300 0.157 0.000 1.156 203 D CA -0.042 54.034 54.000 0.127 0.000 0.896 203 D CB 0.826 41.680 40.800 0.090 0.000 1.028 203 D HN 0.473 nan 8.370 nan 0.000 0.509 204 E N 3.061 123.343 120.200 0.138 0.000 2.114 204 E HA -0.169 4.181 4.350 -0.001 0.000 0.199 204 E C 1.407 178.085 176.600 0.130 0.000 1.008 204 E CA 1.101 57.574 56.400 0.121 0.000 0.810 204 E CB 0.224 29.978 29.700 0.090 0.000 0.739 204 E HN 0.389 nan 8.360 nan 0.000 0.456 205 V N 0.481 120.485 119.914 0.150 0.000 2.237 205 V HA -0.264 3.855 4.120 -0.001 0.000 0.245 205 V C 2.352 178.585 176.094 0.232 0.000 1.046 205 V CA 2.101 64.508 62.300 0.179 0.000 1.007 205 V CB -0.960 30.979 31.823 0.192 0.000 0.638 205 V HN 0.340 nan 8.190 nan 0.000 0.445 206 Y N 1.280 121.633 120.300 0.088 0.000 2.193 206 Y HA -0.293 4.257 4.550 -0.000 0.000 0.285 206 Y C 2.433 178.422 175.900 0.149 0.000 1.166 206 Y CA 1.976 60.085 58.100 0.015 0.000 1.181 206 Y CB -0.279 38.064 38.460 -0.195 0.000 0.976 206 Y HN 0.377 nan 8.280 nan 0.000 0.520 207 Q N 0.587 120.459 119.800 0.119 0.000 2.444 207 Q HA 0.035 4.375 4.340 -0.001 0.000 0.206 207 Q C 0.065 176.112 176.000 0.079 0.000 0.948 207 Q CA 0.007 55.828 55.803 0.030 0.000 0.946 207 Q CB 0.041 28.834 28.738 0.093 0.000 1.027 207 Q HN 0.364 nan 8.270 nan 0.000 0.513 208 R N 1.108 121.685 120.500 0.127 0.000 2.543 208 R HA 0.032 4.371 4.340 -0.001 0.000 0.277 208 R C 1.144 177.541 176.300 0.162 0.000 1.074 208 R CA -0.090 56.079 56.100 0.116 0.000 1.076 208 R CB 0.477 30.838 30.300 0.102 0.000 0.993 208 R HN 0.067 nan 8.270 nan 0.000 0.459 209 K N 1.821 122.292 120.400 0.119 0.000 2.117 209 K HA -0.296 4.024 4.320 -0.001 0.000 0.215 209 K C 0.126 176.778 176.600 0.086 0.000 1.053 209 K CA 2.054 58.418 56.287 0.128 0.000 0.935 209 K CB -0.160 32.381 32.500 0.068 0.000 0.719 209 K HN 0.610 nan 8.250 nan 0.000 0.460 210 D N -1.011 119.384 120.400 -0.009 0.000 2.399 210 D HA -0.009 4.631 4.640 -0.001 0.000 0.241 210 D C 0.596 176.673 176.300 -0.372 0.000 1.133 210 D CA 0.383 54.313 54.000 -0.118 0.000 0.890 210 D CB 1.153 41.901 40.800 -0.087 0.000 1.201 210 D HN 0.260 nan 8.370 nan 0.000 0.432 211 S N 0.273 115.710 115.700 -0.438 0.000 2.535 211 S HA 0.076 4.545 4.470 -0.001 0.000 0.214 211 S C 1.091 175.567 174.600 -0.206 0.000 0.980 211 S CA -0.281 57.535 58.200 -0.639 0.000 0.907 211 S CB 0.522 63.474 63.200 -0.412 0.000 0.790 211 S HN 0.260 nan 8.310 nan 0.000 0.510 212 S N 0.894 116.420 115.700 -0.290 0.000 2.632 212 S HA 0.230 4.699 4.470 -0.001 0.000 0.237 212 S C 1.361 175.577 174.600 -0.640 0.000 1.037 212 S CA 0.027 57.927 58.200 -0.500 0.000 1.009 212 S CB 0.276 63.285 63.200 -0.318 0.000 0.974 212 S HN 0.506 nan 8.310 nan 0.000 0.544 213 E N 2.894 122.876 120.200 -0.363 0.000 2.070 213 E HA -0.189 4.161 4.350 -0.001 0.000 0.197 213 E C 1.779 178.252 176.600 -0.211 0.000 1.004 213 E CA 2.056 58.326 56.400 -0.216 0.000 0.805 213 E CB -0.404 29.254 29.700 -0.069 0.000 0.744 213 E HN 0.759 nan 8.360 nan 0.000 0.451 214 W N 0.466 121.757 121.300 -0.016 0.000 2.436 214 W HA -0.163 4.497 4.660 0.000 0.000 0.261 214 W C 1.185 177.734 176.519 0.049 0.000 1.222 214 W CA 0.390 57.762 57.345 0.044 0.000 1.191 214 W CB -0.868 28.664 29.460 0.120 0.000 1.132 214 W HN 0.127 nan 8.180 nan 0.000 0.596 215 L N 1.159 121.979 121.223 -0.672 0.000 2.072 215 L HA -0.047 4.293 4.340 -0.001 0.000 0.205 215 L C 1.868 178.639 176.870 -0.165 0.000 1.079 215 L CA 1.331 55.865 54.840 -0.509 0.000 0.752 215 L CB -0.584 41.054 42.059 -0.701 0.000 0.906 215 L HN -0.230 nan 8.230 nan 0.000 0.436 216 K N 0.000 120.308 120.400 -0.154 0.000 2.780 216 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 216 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 216 K CB 0.000 32.458 32.500 -0.071 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543