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 2c6e_1_A DATA FIRST_RESID 126 DATA SEQUENCE QWALEDFEIG RPLGKGKFGN VYLAREKQSK FILALKVLFK AQLEKAGVEH DATA SEQUENCE QLRREVEIQS HLRHPNILRL YGYFHDATRV YLILEYAPLG TVYRELQKLS DATA SEQUENCE KFDEQRTATY ITELANALSY CHSKRVIHRD IKPENLLLGS AGELKIADFG DATA SEQUENCE WSXXXXXXXX XXXXGTLDYL PPEMIEGRMH DEKVDLWSLG VLCYEFLVGK DATA SEQUENCE PPFEANTYQE TYKRISRVEF TFPDFVTEGA RDLISRLLKH NPSQRPMLRE DATA SEQUENCE VLEHPWITAN SSK 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 126 Q HA 0.000 nan 4.340 nan 0.000 0.214 126 Q C 0.000 175.724 176.000 -0.461 0.000 1.003 126 Q CA 0.000 55.616 55.803 -0.312 0.000 1.022 126 Q CB 0.000 28.606 28.738 -0.220 0.000 1.108 127 W N 1.374 122.493 121.300 -0.302 0.000 2.390 127 W HA 0.845 5.505 4.660 -0.000 0.000 0.362 127 W C 0.272 176.279 176.519 -0.853 0.000 1.206 127 W CA -0.559 56.467 57.345 -0.532 0.000 1.355 127 W CB 1.155 30.308 29.460 -0.512 0.000 1.278 127 W HN 0.656 nan 8.180 nan 0.000 0.653 128 A N 0.702 123.150 122.820 -0.621 0.000 2.549 128 A HA 0.484 4.804 4.320 -0.000 0.000 0.297 128 A C -0.079 177.271 177.584 -0.390 0.000 1.061 128 A CA -0.653 51.051 52.037 -0.555 0.000 0.690 128 A CB 1.309 20.131 19.000 -0.297 0.000 1.287 128 A HN 0.710 nan 8.150 nan 0.000 0.402 129 L N 1.645 122.786 121.223 -0.135 0.000 2.042 129 L HA -0.038 4.301 4.340 -0.000 0.000 0.210 129 L C 2.425 179.307 176.870 0.020 0.000 1.076 129 L CA 3.433 58.308 54.840 0.058 0.000 0.749 129 L CB -0.722 41.336 42.059 -0.001 0.000 0.893 129 L HN 1.014 nan 8.230 nan 0.000 0.432 130 E N -1.204 118.950 120.200 -0.078 0.000 2.510 130 E HA -0.197 4.153 4.350 -0.000 0.000 0.202 130 E C 1.607 178.098 176.600 -0.182 0.000 1.072 130 E CA 1.251 57.594 56.400 -0.094 0.000 0.883 130 E CB -0.891 28.755 29.700 -0.089 0.000 0.818 130 E HN 0.629 nan 8.360 nan 0.000 0.548 131 D N -1.379 118.798 120.400 -0.371 0.000 2.347 131 D HA 0.155 4.795 4.640 -0.000 0.000 0.213 131 D C -0.390 175.491 176.300 -0.698 0.000 0.985 131 D CA 0.246 53.876 54.000 -0.616 0.000 0.879 131 D CB 0.073 40.318 40.800 -0.925 0.000 0.919 131 D HN 0.478 nan 8.370 nan 0.000 0.526 132 F N 0.502 120.450 119.950 -0.004 0.000 2.579 132 F HA 0.409 4.936 4.527 -0.000 0.000 0.324 132 F C 0.533 176.322 175.800 -0.018 0.000 1.058 132 F CA -1.123 56.878 58.000 0.001 0.000 0.944 132 F CB 1.393 40.396 39.000 0.005 0.000 1.245 132 F HN -0.419 nan 8.300 nan 0.000 0.477 133 E N 2.204 122.517 120.200 0.190 0.000 2.166 133 E HA 0.454 4.804 4.350 -0.000 0.000 0.275 133 E C -0.959 175.681 176.600 0.067 0.000 0.941 133 E CA -0.746 55.706 56.400 0.086 0.000 0.784 133 E CB 1.972 31.704 29.700 0.053 0.000 1.115 133 E HN 0.248 nan 8.360 nan 0.000 0.399 134 I N 2.234 122.815 120.570 0.019 0.000 2.428 134 I HA 0.358 4.528 4.170 -0.000 0.000 0.296 134 I C 0.893 177.010 176.117 0.001 0.000 0.985 134 I CA -0.016 61.266 61.300 -0.029 0.000 1.260 134 I CB 1.018 38.934 38.000 -0.140 0.000 1.389 134 I HN 0.653 nan 8.210 nan 0.000 0.484 135 G N 5.844 114.667 108.800 0.038 0.000 3.135 135 G HA2 0.479 4.439 3.960 -0.000 0.000 0.159 135 G HA3 0.479 4.439 3.960 -0.000 0.000 0.159 135 G C -0.219 174.771 174.900 0.149 0.000 1.244 135 G CA -0.786 44.352 45.100 0.063 0.000 0.965 135 G HN 0.644 nan 8.290 nan 0.000 0.599 136 R N -0.069 120.500 120.500 0.115 0.000 2.694 136 R HA 0.358 4.698 4.340 -0.000 0.000 0.268 136 R C -2.688 173.696 176.300 0.141 0.000 1.061 136 R CA -0.829 55.349 56.100 0.130 0.000 1.133 136 R CB 0.055 30.398 30.300 0.073 0.000 1.020 136 R HN 0.080 nan 8.270 nan 0.000 0.475 137 P HA 0.031 nan 4.420 nan 0.000 0.276 137 P C -0.316 176.931 177.300 -0.089 0.000 1.230 137 P CA -0.251 62.745 63.100 -0.173 0.000 0.776 137 P CB 0.676 32.270 31.700 -0.178 0.000 0.888 138 L N 1.996 123.153 121.223 -0.110 0.000 2.316 138 L HA 0.429 4.769 4.340 -0.000 0.000 0.207 138 L C 1.305 178.162 176.870 -0.022 0.000 1.070 138 L CA 1.043 55.879 54.840 -0.007 0.000 0.820 138 L CB -0.890 41.206 42.059 0.060 0.000 0.992 138 L HN 0.542 nan 8.230 nan 0.000 0.466 139 G N -1.888 106.870 108.800 -0.070 0.000 2.576 139 G HA2 0.593 4.552 3.960 -0.000 0.000 0.290 139 G HA3 0.593 4.552 3.960 -0.000 0.000 0.290 139 G C -1.669 173.191 174.900 -0.066 0.000 1.442 139 G CA 0.007 45.081 45.100 -0.043 0.000 0.792 139 G HN 0.026 nan 8.290 nan 0.000 0.491 140 K N -1.032 119.346 120.400 -0.036 0.000 2.267 140 K HA 0.988 5.308 4.320 -0.000 0.000 0.246 140 K C 0.258 176.866 176.600 0.012 0.000 0.954 140 K CA -0.170 56.104 56.287 -0.023 0.000 0.824 140 K CB 2.034 34.517 32.500 -0.029 0.000 1.167 140 K HN 2.068 nan 8.250 nan 0.000 0.431 141 G N -1.180 107.642 108.800 0.038 0.000 2.866 141 G HA2 0.542 4.501 3.960 -0.000 0.000 0.289 141 G HA3 0.542 4.501 3.960 -0.000 0.000 0.289 141 G C 0.693 175.583 174.900 -0.017 0.000 1.396 141 G CA 0.438 45.572 45.100 0.057 0.000 0.848 141 G HN 0.944 nan 8.290 nan 0.000 0.515 142 K N -1.041 119.284 120.400 -0.126 0.000 2.365 142 K HA 0.378 4.698 4.320 -0.000 0.000 0.197 142 K C 1.311 177.563 176.600 -0.579 0.000 1.042 142 K CA 1.244 57.270 56.287 -0.435 0.000 0.987 142 K CB -0.421 31.646 32.500 -0.722 0.000 0.779 142 K HN 0.438 nan 8.250 nan 0.000 0.484 143 F N -1.044 118.989 119.950 0.138 0.000 2.706 143 F HA 0.468 4.994 4.527 -0.000 0.000 0.313 143 F C 1.096 177.031 175.800 0.226 0.000 1.096 143 F CA -0.024 58.088 58.000 0.185 0.000 1.219 143 F CB 1.606 40.739 39.000 0.221 0.000 1.051 143 F HN 0.374 nan 8.300 nan 0.000 0.568 144 G N 0.092 109.080 108.800 0.312 0.000 2.341 144 G HA2 0.226 4.186 3.960 -0.000 0.000 0.293 144 G HA3 0.226 4.186 3.960 -0.000 0.000 0.293 144 G C -1.903 173.097 174.900 0.167 0.000 1.298 144 G CA -1.137 44.124 45.100 0.268 0.000 0.868 144 G HN 0.062 nan 8.290 nan 0.000 0.540 145 N N -1.929 116.851 118.700 0.132 0.000 2.525 145 N HA 0.728 5.467 4.740 -0.000 0.000 0.288 145 N C -0.908 174.565 175.510 -0.062 0.000 1.242 145 N CA -0.783 52.250 53.050 -0.028 0.000 0.905 145 N CB 2.564 40.919 38.487 -0.219 0.000 1.258 145 N HN 0.430 nan 8.380 nan 0.000 0.551 146 V N 1.226 121.013 119.914 -0.213 0.000 2.487 146 V HA 0.458 4.578 4.120 -0.000 0.000 0.298 146 V C -1.313 174.637 176.094 -0.240 0.000 1.028 146 V CA -0.602 61.644 62.300 -0.090 0.000 0.860 146 V CB 0.281 32.101 31.823 -0.004 0.000 0.991 146 V HN 0.557 nan 8.190 nan 0.000 0.427 147 Y N 3.049 123.357 120.300 0.014 0.000 2.562 147 Y HA 0.659 5.208 4.550 -0.000 0.000 0.343 147 Y C -0.074 175.807 175.900 -0.031 0.000 1.025 147 Y CA -1.122 56.981 58.100 0.005 0.000 1.082 147 Y CB 1.796 40.256 38.460 0.000 0.000 1.264 147 Y HN 0.578 nan 8.280 nan 0.000 0.478 148 L N 2.176 123.467 121.223 0.114 0.000 2.397 148 L HA 0.728 5.068 4.340 -0.000 0.000 0.271 148 L C -0.257 176.585 176.870 -0.046 0.000 1.148 148 L CA 0.280 55.077 54.840 -0.071 0.000 0.825 148 L CB 0.225 42.197 42.059 -0.146 0.000 1.117 148 L HN 0.819 nan 8.230 nan 0.000 0.456 149 A N 5.332 128.081 122.820 -0.119 0.000 2.583 149 A HA 0.885 5.205 4.320 -0.000 0.000 0.289 149 A C -1.186 176.363 177.584 -0.058 0.000 1.151 149 A CA -0.793 51.205 52.037 -0.065 0.000 0.695 149 A CB 1.507 20.448 19.000 -0.098 0.000 1.290 149 A HN 0.734 nan 8.150 nan 0.000 0.419 150 R N 0.171 120.709 120.500 0.064 0.000 2.604 150 R HA 0.428 4.768 4.340 -0.000 0.000 0.270 150 R C -1.438 175.019 176.300 0.262 0.000 1.052 150 R CA -0.375 55.785 56.100 0.099 0.000 0.902 150 R CB 1.582 31.899 30.300 0.027 0.000 1.233 150 R HN 0.812 nan 8.270 nan 0.000 0.455 151 E N 3.275 123.652 120.200 0.295 0.000 2.257 151 E HA 0.042 4.391 4.350 -0.000 0.000 0.278 151 E C 0.190 176.851 176.600 0.102 0.000 1.049 151 E CA -0.133 56.409 56.400 0.236 0.000 0.876 151 E CB 1.388 31.245 29.700 0.263 0.000 1.035 151 E HN 0.458 nan 8.360 nan 0.000 0.419 152 K N 2.195 122.606 120.400 0.017 0.000 2.034 152 K HA -0.256 4.064 4.320 -0.000 0.000 0.214 152 K C 1.895 178.496 176.600 0.001 0.000 1.051 152 K CA 1.467 57.753 56.287 -0.001 0.000 0.931 152 K CB 0.035 32.508 32.500 -0.044 0.000 0.715 152 K HN 0.443 nan 8.250 nan 0.000 0.446 153 Q N 0.278 120.067 119.800 -0.018 0.000 1.942 153 Q HA -0.123 4.217 4.340 -0.000 0.000 0.203 153 Q C 2.301 178.309 176.000 0.013 0.000 0.987 153 Q CA 2.169 57.964 55.803 -0.014 0.000 0.844 153 Q CB -0.710 28.005 28.738 -0.038 0.000 0.911 153 Q HN 0.403 nan 8.270 nan 0.000 0.423 154 S N 0.260 115.980 115.700 0.034 0.000 2.515 154 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 154 S C 1.002 175.664 174.600 0.102 0.000 0.987 154 S CA 0.915 59.151 58.200 0.060 0.000 0.936 154 S CB -0.034 63.201 63.200 0.059 0.000 0.766 154 S HN 0.463 nan 8.310 nan 0.000 0.528 155 K N -0.591 119.872 120.400 0.106 0.000 3.281 155 K HA -0.221 4.099 4.320 -0.000 0.000 0.295 155 K C -0.571 176.112 176.600 0.138 0.000 1.233 155 K CA 0.382 56.727 56.287 0.097 0.000 0.866 155 K CB -2.144 30.393 32.500 0.063 0.000 1.265 155 K HN 0.498 nan 8.250 nan 0.000 0.482 156 F N 2.213 122.186 119.950 0.038 0.000 2.472 156 F HA 0.290 4.817 4.527 -0.000 0.000 0.364 156 F C 0.534 176.364 175.800 0.049 0.000 1.090 156 F CA -0.869 57.155 58.000 0.041 0.000 1.188 156 F CB 0.455 39.475 39.000 0.034 0.000 1.105 156 F HN -0.038 nan 8.300 nan 0.000 0.536 157 I N 7.875 128.047 120.570 -0.662 0.000 2.496 157 I HA 0.195 4.364 4.170 -0.000 0.000 0.285 157 I C -0.136 175.575 176.117 -0.677 0.000 1.080 157 I CA -0.136 60.833 61.300 -0.552 0.000 1.404 157 I CB 0.420 38.172 38.000 -0.413 0.000 1.403 157 I HN 0.622 nan 8.210 nan 0.000 0.539 158 L N 4.214 125.241 121.223 -0.327 0.000 2.656 158 L HA 0.976 5.316 4.340 -0.000 0.000 0.252 158 L C -0.654 176.176 176.870 -0.067 0.000 1.129 158 L CA -1.021 53.772 54.840 -0.078 0.000 0.962 158 L CB 1.140 43.277 42.059 0.129 0.000 1.565 158 L HN 0.455 nan 8.230 nan 0.000 0.389 159 A N 0.500 123.344 122.820 0.039 0.000 2.342 159 A HA 0.885 5.205 4.320 -0.000 0.000 0.323 159 A C -1.471 176.088 177.584 -0.042 0.000 1.125 159 A CA -0.432 51.623 52.037 0.030 0.000 0.785 159 A CB 1.411 20.485 19.000 0.123 0.000 1.221 159 A HN 0.880 nan 8.150 nan 0.000 0.463 160 L N 1.436 122.639 121.223 -0.032 0.000 2.356 160 L HA 0.639 4.979 4.340 -0.000 0.000 0.277 160 L C -0.385 176.513 176.870 0.047 0.000 0.996 160 L CA -0.247 54.552 54.840 -0.068 0.000 0.822 160 L CB 1.637 43.599 42.059 -0.161 0.000 1.256 160 L HN 0.681 nan 8.230 nan 0.000 0.413 161 K N 3.962 124.356 120.400 -0.010 0.000 2.235 161 K HA 0.695 5.015 4.320 -0.000 0.000 0.266 161 K C -1.619 174.960 176.600 -0.036 0.000 0.980 161 K CA -0.659 55.630 56.287 0.003 0.000 0.849 161 K CB 1.500 33.959 32.500 -0.067 0.000 1.098 161 K HN 0.514 nan 8.250 nan 0.000 0.445 162 V N 6.359 126.268 119.914 -0.007 0.000 2.370 162 V HA 0.411 4.531 4.120 -0.000 0.000 0.283 162 V C -0.484 175.420 176.094 -0.316 0.000 1.023 162 V CA -0.816 61.349 62.300 -0.226 0.000 0.857 162 V CB 1.101 32.851 31.823 -0.122 0.000 0.985 162 V HN 0.669 nan 8.190 nan 0.000 0.443 163 L N 4.722 125.672 121.223 -0.454 0.000 2.346 163 L HA 0.633 4.973 4.340 -0.000 0.000 0.274 163 L C -0.918 175.711 176.870 -0.402 0.000 1.007 163 L CA -0.380 54.300 54.840 -0.267 0.000 0.818 163 L CB 2.006 43.974 42.059 -0.152 0.000 1.284 163 L HN 0.415 nan 8.230 nan 0.000 0.424 164 F N 1.556 121.516 119.950 0.016 0.000 2.405 164 F HA 0.352 4.879 4.527 -0.000 0.000 0.355 164 F C 1.355 177.173 175.800 0.030 0.000 1.121 164 F CA -0.532 57.474 58.000 0.010 0.000 1.112 164 F CB 1.231 40.257 39.000 0.042 0.000 1.126 164 F HN 0.444 nan 8.300 nan 0.000 0.481 165 K N 2.420 122.906 120.400 0.144 0.000 2.001 165 K HA -0.248 4.072 4.320 -0.000 0.000 0.214 165 K C 2.192 178.863 176.600 0.119 0.000 1.050 165 K CA 1.730 58.072 56.287 0.092 0.000 0.934 165 K CB -0.390 32.151 32.500 0.067 0.000 0.718 165 K HN 0.761 nan 8.250 nan 0.000 0.443 166 A N 1.316 124.218 122.820 0.138 0.000 2.042 166 A HA -0.306 4.013 4.320 -0.000 0.000 0.222 166 A C 2.116 179.769 177.584 0.115 0.000 1.167 166 A CA 1.978 54.077 52.037 0.103 0.000 0.649 166 A CB -0.544 18.505 19.000 0.083 0.000 0.809 166 A HN 0.449 nan 8.150 nan 0.000 0.457 167 Q N -0.839 119.071 119.800 0.182 0.000 2.163 167 Q HA 0.072 4.412 4.340 -0.000 0.000 0.198 167 Q C 1.942 178.125 176.000 0.304 0.000 0.954 167 Q CA 0.814 56.755 55.803 0.229 0.000 0.851 167 Q CB -0.155 28.764 28.738 0.302 0.000 0.928 167 Q HN 0.676 nan 8.270 nan 0.000 0.459 168 L N 1.031 122.400 121.223 0.244 0.000 2.027 168 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 168 L C 1.508 178.409 176.870 0.053 0.000 1.074 168 L CA 1.406 56.315 54.840 0.115 0.000 0.745 168 L CB -0.462 41.600 42.059 0.004 0.000 0.898 168 L HN 0.368 nan 8.230 nan 0.000 0.433 169 E N 0.981 121.201 120.200 0.033 0.000 2.545 169 E HA -0.055 4.294 4.350 -0.000 0.000 0.271 169 E C 0.628 177.238 176.600 0.018 0.000 1.508 169 E CA 0.135 56.530 56.400 -0.009 0.000 1.774 169 E CB 0.091 29.779 29.700 -0.020 0.000 1.460 169 E HN 0.546 nan 8.360 nan 0.000 0.449 170 K N -1.635 118.794 120.400 0.049 0.000 2.826 170 K HA 0.234 4.554 4.320 -0.000 0.000 0.187 170 K C 1.647 178.283 176.600 0.060 0.000 1.662 170 K CA 0.317 56.632 56.287 0.047 0.000 1.307 170 K CB -0.557 31.974 32.500 0.053 0.000 1.792 170 K HN 0.039 nan 8.250 nan 0.000 0.618 171 A N 1.192 124.084 122.820 0.120 0.000 2.209 171 A HA 0.518 4.837 4.320 -0.000 0.000 0.212 171 A C 1.082 178.712 177.584 0.076 0.000 1.158 171 A CA 1.128 53.250 52.037 0.142 0.000 0.742 171 A CB -0.615 18.606 19.000 0.369 0.000 0.790 171 A HN 0.713 nan 8.150 nan 0.000 0.472 172 G N -2.707 106.115 108.800 0.037 0.000 2.345 172 G HA2 0.307 4.267 3.960 -0.000 0.000 0.285 172 G HA3 0.307 4.267 3.960 -0.000 0.000 0.285 172 G C -1.159 173.714 174.900 -0.046 0.000 1.297 172 G CA -0.108 44.988 45.100 -0.006 0.000 0.875 172 G HN 0.410 nan 8.290 nan 0.000 0.506 173 V N 1.985 121.855 119.914 -0.075 0.000 2.174 173 V HA 0.277 4.396 4.120 -0.000 0.000 0.259 173 V C 0.384 176.363 176.094 -0.191 0.000 1.261 173 V CA -0.398 61.798 62.300 -0.174 0.000 1.137 173 V CB 0.805 32.547 31.823 -0.135 0.000 1.290 173 V HN 0.575 nan 8.190 nan 0.000 0.486 174 E N 2.191 122.290 120.200 -0.169 0.000 2.902 174 E HA -0.091 4.258 4.350 -0.000 0.000 0.231 174 E C 1.061 177.624 176.600 -0.062 0.000 1.422 174 E CA 0.177 56.528 56.400 -0.083 0.000 1.418 174 E CB -0.283 29.375 29.700 -0.070 0.000 1.323 174 E HN 0.609 nan 8.360 nan 0.000 0.428 175 H N -0.406 118.660 119.070 -0.008 0.000 2.547 175 H HA -0.042 4.514 4.556 -0.000 0.000 0.272 175 H C 1.938 177.253 175.328 -0.021 0.000 0.989 175 H CA 0.571 56.603 56.048 -0.027 0.000 1.214 175 H CB 0.380 30.133 29.762 -0.015 0.000 1.389 175 H HN 0.257 nan 8.280 nan 0.000 0.577 176 Q N 1.067 120.939 119.800 0.121 0.000 2.084 176 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 176 Q C 2.285 178.347 176.000 0.104 0.000 0.978 176 Q CA 1.081 56.959 55.803 0.126 0.000 0.844 176 Q CB -0.507 28.322 28.738 0.152 0.000 0.898 176 Q HN 0.386 nan 8.270 nan 0.000 0.426 177 L N 0.487 121.736 121.223 0.045 0.000 1.989 177 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 177 L C 2.505 179.196 176.870 -0.299 0.000 1.071 177 L CA 2.313 56.965 54.840 -0.313 0.000 0.749 177 L CB -0.614 41.161 42.059 -0.474 0.000 0.890 177 L HN 0.274 nan 8.230 nan 0.000 0.431 178 R N -0.861 119.524 120.500 -0.192 0.000 2.091 178 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 178 R C 2.517 178.725 176.300 -0.152 0.000 1.136 178 R CA 1.759 57.742 56.100 -0.195 0.000 0.959 178 R CB -0.182 30.067 30.300 -0.084 0.000 0.856 178 R HN 0.372 nan 8.270 nan 0.000 0.437 179 R N -0.251 120.204 120.500 -0.075 0.000 2.075 179 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 179 R C 2.178 178.438 176.300 -0.067 0.000 1.126 179 R CA 1.571 57.644 56.100 -0.045 0.000 0.963 179 R CB -0.163 30.138 30.300 0.002 0.000 0.858 179 R HN 0.152 nan 8.270 nan 0.000 0.435 180 E N 0.249 120.403 120.200 -0.077 0.000 2.110 180 E HA -0.118 4.231 4.350 -0.000 0.000 0.193 180 E C 1.780 178.273 176.600 -0.180 0.000 0.988 180 E CA 0.927 57.276 56.400 -0.084 0.000 0.804 180 E CB 0.016 29.690 29.700 -0.043 0.000 0.745 180 E HN 0.029 nan 8.360 nan 0.000 0.458 181 V N 0.523 120.263 119.914 -0.289 0.000 2.427 181 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 181 V C 2.345 178.272 176.094 -0.278 0.000 1.051 181 V CA 2.016 64.097 62.300 -0.365 0.000 1.048 181 V CB -0.426 31.022 31.823 -0.624 0.000 0.666 181 V HN 0.359 nan 8.190 nan 0.000 0.456 182 E N 0.180 120.246 120.200 -0.223 0.000 2.051 182 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 182 E C 2.198 178.654 176.600 -0.240 0.000 0.991 182 E CA 1.740 58.027 56.400 -0.188 0.000 0.799 182 E CB -0.140 29.519 29.700 -0.068 0.000 0.748 182 E HN 0.601 nan 8.360 nan 0.000 0.449 183 I N 0.495 120.998 120.570 -0.113 0.000 2.142 183 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 183 I C 2.699 178.785 176.117 -0.051 0.000 1.078 183 I CA 1.177 62.455 61.300 -0.037 0.000 1.343 183 I CB -0.271 37.731 38.000 0.003 0.000 1.046 183 I HN 0.181 nan 8.210 nan 0.000 0.405 184 Q N 0.952 120.703 119.800 -0.082 0.000 2.226 184 Q HA -0.167 4.172 4.340 -0.000 0.000 0.204 184 Q C 2.185 178.146 176.000 -0.065 0.000 0.975 184 Q CA 1.851 57.620 55.803 -0.057 0.000 0.866 184 Q CB -0.172 28.508 28.738 -0.096 0.000 0.915 184 Q HN 0.574 nan 8.270 nan 0.000 0.440 185 S N -1.998 113.606 115.700 -0.160 0.000 2.607 185 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 185 S C 0.680 175.255 174.600 -0.041 0.000 0.969 185 S CA 0.594 58.719 58.200 -0.124 0.000 0.927 185 S CB -0.334 62.774 63.200 -0.154 0.000 0.772 185 S HN 0.578 nan 8.310 nan 0.000 0.533 186 H N -0.349 118.775 119.070 0.089 0.000 2.592 186 H HA 0.429 4.984 4.556 -0.000 0.000 0.279 186 H C -1.044 174.372 175.328 0.146 0.000 1.089 186 H CA -0.736 55.375 56.048 0.105 0.000 1.150 186 H CB 0.370 30.181 29.762 0.082 0.000 1.575 186 H HN 0.234 nan 8.280 nan 0.000 0.547 187 L N 1.733 123.103 121.223 0.245 0.000 2.272 187 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 187 L C 0.544 177.544 176.870 0.216 0.000 1.032 187 L CA -0.190 54.836 54.840 0.310 0.000 0.810 187 L CB 1.050 43.275 42.059 0.278 0.000 1.205 187 L HN 0.212 nan 8.230 nan 0.000 0.422 188 R N 1.773 122.389 120.500 0.194 0.000 2.412 188 R HA 0.681 5.020 4.340 -0.000 0.000 0.304 188 R C -1.424 174.781 176.300 -0.157 0.000 1.066 188 R CA -0.732 55.395 56.100 0.045 0.000 0.923 188 R CB 0.582 30.930 30.300 0.081 0.000 1.156 188 R HN 0.811 nan 8.270 nan 0.000 0.513 189 H N 2.673 121.586 119.070 -0.263 0.000 2.974 189 H HA 0.515 5.071 4.556 -0.000 0.000 0.366 189 H C -1.929 173.307 175.328 -0.153 0.000 1.155 189 H CA -1.516 54.324 56.048 -0.348 0.000 1.186 189 H CB 3.170 32.614 29.762 -0.531 0.000 1.799 189 H HN 0.320 nan 8.280 nan 0.000 0.541 190 P HA -0.050 nan 4.420 nan 0.000 0.234 190 P C -0.183 177.089 177.300 -0.046 0.000 1.167 190 P CA 0.848 63.827 63.100 -0.201 0.000 0.763 190 P CB 0.507 32.056 31.700 -0.252 0.000 0.835 191 N N -0.311 118.478 118.700 0.147 0.000 2.235 191 N HA 0.241 4.980 4.740 -0.000 0.000 0.231 191 N C 0.092 175.693 175.510 0.151 0.000 1.177 191 N CA -0.037 53.126 53.050 0.188 0.000 0.874 191 N CB 1.227 39.866 38.487 0.254 0.000 1.097 191 N HN 0.260 nan 8.380 nan 0.000 0.518 192 I N 1.363 122.008 120.570 0.126 0.000 2.466 192 I HA 0.212 4.381 4.170 -0.000 0.000 0.289 192 I C -0.401 175.725 176.117 0.015 0.000 1.026 192 I CA -0.945 60.399 61.300 0.072 0.000 1.078 192 I CB 2.530 40.589 38.000 0.098 0.000 1.249 192 I HN -0.204 nan 8.210 nan 0.000 0.429 193 L N 6.980 128.188 121.223 -0.026 0.000 2.513 193 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 193 L C 0.497 177.296 176.870 -0.119 0.000 1.187 193 L CA 0.485 55.276 54.840 -0.082 0.000 0.895 193 L CB -0.071 41.920 42.059 -0.113 0.000 1.147 193 L HN 0.452 nan 8.230 nan 0.000 0.483 194 R N 4.996 125.388 120.500 -0.180 0.000 2.438 194 R HA 0.257 4.597 4.340 -0.000 0.000 0.287 194 R C -0.672 175.387 176.300 -0.402 0.000 1.077 194 R CA -0.360 55.588 56.100 -0.252 0.000 1.034 194 R CB 0.646 30.775 30.300 -0.284 0.000 0.993 194 R HN 0.635 nan 8.270 nan 0.000 0.459 195 L N 5.093 126.171 121.223 -0.242 0.000 2.264 195 L HA 0.215 4.554 4.340 -0.000 0.000 0.287 195 L C 0.333 177.161 176.870 -0.070 0.000 1.039 195 L CA -0.321 54.403 54.840 -0.195 0.000 0.829 195 L CB 0.569 42.556 42.059 -0.119 0.000 1.211 195 L HN 0.726 nan 8.230 nan 0.000 0.427 196 Y N 4.078 124.393 120.300 0.026 0.000 2.373 196 Y HA 0.117 4.667 4.550 -0.000 0.000 0.293 196 Y C 1.544 177.503 175.900 0.099 0.000 1.129 196 Y CA 0.374 58.513 58.100 0.065 0.000 1.226 196 Y CB 0.390 38.870 38.460 0.033 0.000 1.000 196 Y HN 0.694 nan 8.280 nan 0.000 0.549 197 G N -1.285 107.624 108.800 0.181 0.000 2.323 197 G HA2 0.368 4.328 3.960 -0.000 0.000 0.291 197 G HA3 0.368 4.328 3.960 -0.000 0.000 0.291 197 G C -2.168 172.861 174.900 0.215 0.000 1.278 197 G CA -0.408 44.828 45.100 0.227 0.000 0.860 197 G HN 0.128 nan 8.290 nan 0.000 0.504 198 Y N -1.535 118.840 120.300 0.124 0.000 2.662 198 Y HA 0.781 5.331 4.550 -0.000 0.000 0.334 198 Y C -1.211 174.922 175.900 0.389 0.000 1.185 198 Y CA -1.599 56.566 58.100 0.108 0.000 1.074 198 Y CB 0.968 39.420 38.460 -0.014 0.000 1.330 198 Y HN 1.625 nan 8.280 nan 0.000 0.458 199 F N -0.617 119.441 119.950 0.179 0.000 2.985 199 F HA 0.864 5.391 4.527 -0.000 0.000 0.322 199 F C -1.492 174.581 175.800 0.456 0.000 1.187 199 F CA -0.892 57.225 58.000 0.195 0.000 0.910 199 F CB 1.737 40.846 39.000 0.183 0.000 1.411 199 F HN 0.986 nan 8.300 nan 0.000 0.492 200 H N -1.172 118.153 119.070 0.426 0.000 2.981 200 H HA 0.607 5.163 4.556 -0.000 0.000 0.327 200 H C -2.145 173.402 175.328 0.365 0.000 1.342 200 H CA -0.544 55.684 56.048 0.299 0.000 1.123 200 H CB 1.631 31.478 29.762 0.142 0.000 1.851 200 H HN 0.771 nan 8.280 nan 0.000 0.531 201 D N 0.401 120.964 120.400 0.271 0.000 2.887 201 D HA 0.512 5.152 4.640 -0.000 0.000 0.221 201 D C 1.357 177.768 176.300 0.185 0.000 1.276 201 D CA -0.007 54.099 54.000 0.178 0.000 1.078 201 D CB -0.178 40.776 40.800 0.257 0.000 1.217 201 D HN 0.528 nan 8.370 nan 0.000 0.631 202 A N -1.274 121.639 122.820 0.154 0.000 1.930 202 A HA 0.277 4.596 4.320 -0.000 0.000 0.215 202 A C 2.064 179.729 177.584 0.136 0.000 1.176 202 A CA 2.372 54.493 52.037 0.141 0.000 0.632 202 A CB -1.472 17.595 19.000 0.111 0.000 0.819 202 A HN 0.762 nan 8.150 nan 0.000 0.445 203 T N -1.880 112.751 114.554 0.128 0.000 2.971 203 T HA 0.429 4.779 4.350 -0.000 0.000 0.252 203 T C 1.000 175.732 174.700 0.054 0.000 1.022 203 T CA -0.111 62.064 62.100 0.124 0.000 0.980 203 T CB 0.246 69.216 68.868 0.170 0.000 1.044 203 T HN 0.319 nan 8.240 nan 0.000 0.501 204 R N -0.143 120.324 120.500 -0.054 0.000 2.854 204 R HA 0.769 5.109 4.340 -0.000 0.000 0.271 204 R C -1.502 174.540 176.300 -0.431 0.000 0.996 204 R CA -0.794 55.080 56.100 -0.377 0.000 0.961 204 R CB 2.786 32.668 30.300 -0.698 0.000 1.182 204 R HN 0.032 nan 8.270 nan 0.000 0.479 205 V N 2.325 121.874 119.914 -0.608 0.000 2.540 205 V HA 0.435 4.555 4.120 -0.000 0.000 0.302 205 V C -1.351 174.315 176.094 -0.712 0.000 1.035 205 V CA -0.813 61.230 62.300 -0.428 0.000 0.873 205 V CB 1.402 33.078 31.823 -0.244 0.000 0.992 205 V HN 0.586 nan 8.190 nan 0.000 0.428 206 Y N 4.385 124.441 120.300 -0.408 0.000 2.393 206 Y HA 0.706 5.256 4.550 -0.000 0.000 0.341 206 Y C -0.132 175.527 175.900 -0.402 0.000 0.988 206 Y CA -0.904 56.858 58.100 -0.563 0.000 1.078 206 Y CB 1.675 39.458 38.460 -1.128 0.000 1.203 206 Y HN 0.377 nan 8.280 nan 0.000 0.453 207 L N 4.997 126.124 121.223 -0.160 0.000 2.313 207 L HA 0.557 4.897 4.340 -0.000 0.000 0.283 207 L C -0.753 176.032 176.870 -0.141 0.000 1.013 207 L CA -0.683 54.077 54.840 -0.133 0.000 0.816 207 L CB 1.519 43.458 42.059 -0.201 0.000 1.236 207 L HN 0.573 nan 8.230 nan 0.000 0.419 208 I N 4.937 125.431 120.570 -0.126 0.000 2.297 208 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 208 I C -0.353 175.723 176.117 -0.069 0.000 1.033 208 I CA -0.220 60.993 61.300 -0.146 0.000 1.253 208 I CB 0.827 38.669 38.000 -0.263 0.000 1.396 208 I HN 0.395 nan 8.210 nan 0.000 0.476 209 L N 5.202 126.375 121.223 -0.084 0.000 2.319 209 L HA 0.471 4.810 4.340 -0.000 0.000 0.267 209 L C 0.365 177.141 176.870 -0.157 0.000 1.011 209 L CA -0.796 53.930 54.840 -0.190 0.000 0.818 209 L CB 1.647 43.610 42.059 -0.159 0.000 1.316 209 L HN 0.546 nan 8.230 nan 0.000 0.432 210 E N 0.900 120.852 120.200 -0.414 0.000 2.384 210 E HA -0.027 4.323 4.350 -0.000 0.000 0.266 210 E C -1.556 175.074 176.600 0.051 0.000 1.012 210 E CA -0.259 56.043 56.400 -0.162 0.000 0.901 210 E CB 0.681 30.233 29.700 -0.247 0.000 0.967 210 E HN 0.417 nan 8.360 nan 0.000 0.435 211 Y N 2.971 123.275 120.300 0.007 0.000 2.308 211 Y HA 0.436 4.985 4.550 -0.000 0.000 0.329 211 Y C -0.706 175.188 175.900 -0.011 0.000 1.111 211 Y CA -0.816 57.272 58.100 -0.020 0.000 1.179 211 Y CB 1.287 39.720 38.460 -0.046 0.000 1.201 211 Y HN 0.493 nan 8.280 nan 0.000 0.483 212 A N 8.713 131.163 122.820 -0.618 0.000 2.322 212 A HA 0.445 4.765 4.320 -0.000 0.000 0.327 212 A C -2.160 174.908 177.584 -0.861 0.000 1.394 212 A CA -1.618 50.106 52.037 -0.521 0.000 0.921 212 A CB 0.266 19.109 19.000 -0.262 0.000 1.153 212 A HN 0.743 nan 8.150 nan 0.000 0.523 213 P HA -0.133 nan 4.420 nan 0.000 0.216 213 P C 0.883 178.070 177.300 -0.187 0.000 1.150 213 P CA 0.908 63.771 63.100 -0.395 0.000 0.837 213 P CB 0.211 31.855 31.700 -0.093 0.000 0.786 214 L N -2.370 118.763 121.223 -0.150 0.000 2.591 214 L HA 0.309 4.649 4.340 -0.000 0.000 0.228 214 L C 1.451 178.287 176.870 -0.058 0.000 1.133 214 L CA 0.849 55.645 54.840 -0.074 0.000 0.880 214 L CB -1.264 40.765 42.059 -0.051 0.000 1.033 214 L HN 0.072 nan 8.230 nan 0.000 0.450 215 G N -0.503 108.241 108.800 -0.093 0.000 2.584 215 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.229 215 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.229 215 G C 0.103 174.999 174.900 -0.007 0.000 1.320 215 G CA -0.205 44.872 45.100 -0.038 0.000 0.891 215 G HN 0.388 nan 8.290 nan 0.000 0.573 216 T N -2.068 112.509 114.554 0.037 0.000 2.913 216 T HA 0.572 4.922 4.350 -0.000 0.000 0.287 216 T C 1.537 176.301 174.700 0.106 0.000 1.008 216 T CA 0.318 62.458 62.100 0.067 0.000 1.067 216 T CB 1.701 70.618 68.868 0.082 0.000 0.996 216 T HN 1.314 nan 8.240 nan 0.000 0.513 217 V N 1.803 121.789 119.914 0.119 0.000 2.548 217 V HA -0.070 4.050 4.120 -0.000 0.000 0.249 217 V C 2.045 178.305 176.094 0.275 0.000 1.055 217 V CA 1.560 63.963 62.300 0.172 0.000 1.065 217 V CB -1.412 30.508 31.823 0.161 0.000 0.681 217 V HN 0.951 nan 8.190 nan 0.000 0.462 218 Y N 1.566 121.934 120.300 0.114 0.000 2.165 218 Y HA -0.282 4.268 4.550 -0.000 0.000 0.286 218 Y C 2.757 178.707 175.900 0.084 0.000 1.155 218 Y CA 2.322 60.479 58.100 0.095 0.000 1.164 218 Y CB -0.225 38.255 38.460 0.034 0.000 0.978 218 Y HN 0.095 nan 8.280 nan 0.000 0.513 219 R N 0.482 121.128 120.500 0.243 0.000 2.092 219 R HA -0.193 4.147 4.340 -0.000 0.000 0.231 219 R C 2.397 178.734 176.300 0.062 0.000 1.119 219 R CA 1.738 57.914 56.100 0.126 0.000 0.970 219 R CB -0.403 29.990 30.300 0.154 0.000 0.864 219 R HN 0.589 nan 8.270 nan 0.000 0.440 220 E N 0.190 120.463 120.200 0.121 0.000 2.106 220 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 220 E C 1.892 178.624 176.600 0.221 0.000 0.984 220 E CA 0.894 57.392 56.400 0.163 0.000 0.806 220 E CB 0.001 29.815 29.700 0.190 0.000 0.750 220 E HN 0.269 nan 8.360 nan 0.000 0.458 221 L N 1.289 122.610 121.223 0.163 0.000 2.056 221 L HA -0.177 4.162 4.340 -0.000 0.000 0.207 221 L C 2.187 178.982 176.870 -0.124 0.000 1.078 221 L CA 1.748 56.554 54.840 -0.058 0.000 0.749 221 L CB -0.340 41.614 42.059 -0.176 0.000 0.901 221 L HN 0.147 nan 8.230 nan 0.000 0.433 222 Q N -1.013 118.684 119.800 -0.172 0.000 2.170 222 Q HA -0.224 4.116 4.340 -0.000 0.000 0.203 222 Q C 2.035 177.995 176.000 -0.068 0.000 0.976 222 Q CA 1.364 57.068 55.803 -0.164 0.000 0.858 222 Q CB -0.024 28.590 28.738 -0.207 0.000 0.907 222 Q HN 0.312 nan 8.270 nan 0.000 0.433 223 K N 0.662 121.051 120.400 -0.019 0.000 2.044 223 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 223 K C 1.798 178.407 176.600 0.015 0.000 1.049 223 K CA 0.966 57.258 56.287 0.007 0.000 0.945 223 K CB -0.086 32.431 32.500 0.029 0.000 0.724 223 K HN 0.114 nan 8.250 nan 0.000 0.440 224 L N -0.464 120.788 121.223 0.049 0.000 2.418 224 L HA 0.053 4.393 4.340 -0.000 0.000 0.218 224 L C 1.284 178.156 176.870 0.003 0.000 1.125 224 L CA 0.495 55.369 54.840 0.056 0.000 0.835 224 L CB -0.045 42.114 42.059 0.166 0.000 0.953 224 L HN 0.261 nan 8.230 nan 0.000 0.454 225 S N -0.113 115.562 115.700 -0.042 0.000 1.620 225 S HA -0.237 4.233 4.470 -0.000 0.000 0.239 225 S C 0.257 174.781 174.600 -0.127 0.000 0.823 225 S CA 2.065 60.218 58.200 -0.079 0.000 1.359 225 S CB -0.555 62.609 63.200 -0.060 0.000 1.678 225 S HN 0.691 nan 8.310 nan 0.000 0.521 226 K N -0.530 119.795 120.400 -0.125 0.000 2.610 226 K HA 0.587 4.906 4.320 -0.000 0.000 0.278 226 K C -1.176 175.413 176.600 -0.018 0.000 0.964 226 K CA -1.003 55.173 56.287 -0.186 0.000 0.859 226 K CB 0.404 32.843 32.500 -0.102 0.000 1.434 226 K HN 0.072 nan 8.250 nan 0.000 0.410 227 F N 1.428 121.380 119.950 0.004 0.000 2.378 227 F HA 0.280 4.807 4.527 -0.000 0.000 0.325 227 F C 0.681 176.464 175.800 -0.028 0.000 1.097 227 F CA -0.808 57.161 58.000 -0.052 0.000 1.079 227 F CB 0.631 39.557 39.000 -0.124 0.000 1.240 227 F HN 0.717 nan 8.300 nan 0.000 0.519 228 D N -0.740 119.746 120.400 0.143 0.000 2.423 228 D HA 0.160 4.799 4.640 -0.000 0.000 0.255 228 D C 0.571 176.926 176.300 0.091 0.000 1.174 228 D CA -0.413 53.631 54.000 0.073 0.000 1.008 228 D CB 0.446 41.247 40.800 0.002 0.000 1.101 228 D HN 0.608 nan 8.370 nan 0.000 0.516 229 E N -0.897 119.366 120.200 0.106 0.000 2.118 229 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 229 E C 1.750 178.288 176.600 -0.103 0.000 0.992 229 E CA 1.056 57.529 56.400 0.122 0.000 0.804 229 E CB -0.047 29.748 29.700 0.159 0.000 0.741 229 E HN 0.613 nan 8.360 nan 0.000 0.458 230 Q N 1.102 120.820 119.800 -0.136 0.000 2.020 230 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 230 Q C 2.339 178.182 176.000 -0.262 0.000 0.982 230 Q CA 1.362 57.043 55.803 -0.205 0.000 0.838 230 Q CB -0.004 28.633 28.738 -0.167 0.000 0.899 230 Q HN 0.084 nan 8.270 nan 0.000 0.423 231 R N -0.615 119.701 120.500 -0.307 0.000 2.083 231 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 231 R C 2.121 178.036 176.300 -0.643 0.000 1.137 231 R CA 1.980 57.725 56.100 -0.591 0.000 0.951 231 R CB -0.324 29.541 30.300 -0.725 0.000 0.851 231 R HN 0.302 nan 8.270 nan 0.000 0.434 232 T N 0.631 115.050 114.554 -0.226 0.000 2.684 232 T HA -0.140 4.209 4.350 -0.000 0.000 0.267 232 T C 1.822 176.612 174.700 0.149 0.000 1.036 232 T CA 1.513 63.684 62.100 0.119 0.000 1.148 232 T CB -0.351 68.781 68.868 0.439 0.000 0.863 232 T HN 0.470 nan 8.240 nan 0.000 0.436 233 A N 1.088 123.876 122.820 -0.054 0.000 1.972 233 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 233 A C 2.538 180.084 177.584 -0.063 0.000 1.169 233 A CA 1.999 53.933 52.037 -0.172 0.000 0.635 233 A CB -1.132 17.522 19.000 -0.576 0.000 0.810 233 A HN 0.479 nan 8.150 nan 0.000 0.446 234 T N -1.212 113.271 114.554 -0.118 0.000 2.812 234 T HA -0.085 4.264 4.350 -0.000 0.000 0.264 234 T C 1.741 176.515 174.700 0.122 0.000 1.042 234 T CA 1.388 63.454 62.100 -0.057 0.000 1.140 234 T CB -0.368 68.407 68.868 -0.155 0.000 0.870 234 T HN 0.507 nan 8.240 nan 0.000 0.445 235 Y N 1.200 121.508 120.300 0.013 0.000 2.200 235 Y HA 0.027 4.576 4.550 -0.000 0.000 0.290 235 Y C 2.376 178.389 175.900 0.189 0.000 1.137 235 Y CA -0.495 57.655 58.100 0.084 0.000 1.163 235 Y CB -0.788 37.711 38.460 0.064 0.000 0.988 235 Y HN 0.173 nan 8.280 nan 0.000 0.518 236 I N -0.642 120.165 120.570 0.396 0.000 2.361 236 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 236 I C 2.082 178.323 176.117 0.207 0.000 1.133 236 I CA 1.379 62.864 61.300 0.309 0.000 1.413 236 I CB -1.633 36.554 38.000 0.312 0.000 1.073 236 I HN 0.173 nan 8.210 nan 0.000 0.424 237 T N 0.464 115.119 114.554 0.169 0.000 2.777 237 T HA -0.146 4.203 4.350 -0.000 0.000 0.266 237 T C 1.829 176.606 174.700 0.128 0.000 1.040 237 T CA 1.215 63.389 62.100 0.123 0.000 1.141 237 T CB -0.087 68.830 68.868 0.082 0.000 0.868 237 T HN 0.379 nan 8.240 nan 0.000 0.444 238 E N 0.628 120.917 120.200 0.148 0.000 2.077 238 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 238 E C 2.181 178.860 176.600 0.133 0.000 0.989 238 E CA 0.865 57.349 56.400 0.141 0.000 0.800 238 E CB -0.226 29.559 29.700 0.141 0.000 0.746 238 E HN 0.400 nan 8.360 nan 0.000 0.452 239 L N 0.332 121.638 121.223 0.139 0.000 2.056 239 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 239 L C 2.562 179.479 176.870 0.077 0.000 1.078 239 L CA 0.925 55.832 54.840 0.112 0.000 0.749 239 L CB -0.440 41.703 42.059 0.140 0.000 0.901 239 L HN 0.149 nan 8.230 nan 0.000 0.433 240 A N 0.245 123.118 122.820 0.089 0.000 1.902 240 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 240 A C 2.091 179.697 177.584 0.037 0.000 1.181 240 A CA 1.835 53.908 52.037 0.060 0.000 0.623 240 A CB -0.557 18.494 19.000 0.085 0.000 0.818 240 A HN 0.425 nan 8.150 nan 0.000 0.443 241 N N 0.524 119.267 118.700 0.071 0.000 2.043 241 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 241 N C 1.968 177.460 175.510 -0.031 0.000 1.037 241 N CA 1.746 54.847 53.050 0.084 0.000 0.851 241 N CB -0.676 37.916 38.487 0.175 0.000 1.027 241 N HN 0.457 nan 8.380 nan 0.000 0.422 242 A N 1.317 124.087 122.820 -0.082 0.000 1.908 242 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 242 A C 2.427 179.915 177.584 -0.160 0.000 1.181 242 A CA 1.027 52.887 52.037 -0.295 0.000 0.627 242 A CB -0.776 18.167 19.000 -0.095 0.000 0.818 242 A HN 0.235 nan 8.150 nan 0.000 0.445 243 L N -0.835 120.321 121.223 -0.112 0.000 2.141 243 L HA -0.125 4.214 4.340 -0.000 0.000 0.209 243 L C 2.881 179.525 176.870 -0.378 0.000 1.094 243 L CA 1.314 56.013 54.840 -0.234 0.000 0.763 243 L CB -0.358 41.571 42.059 -0.216 0.000 0.908 243 L HN 0.499 nan 8.230 nan 0.000 0.437 244 S N -0.675 114.911 115.700 -0.190 0.000 2.368 244 S HA -0.255 4.214 4.470 -0.000 0.000 0.224 244 S C 2.080 176.662 174.600 -0.029 0.000 1.029 244 S CA 1.130 59.272 58.200 -0.096 0.000 0.988 244 S CB -0.322 62.883 63.200 0.007 0.000 0.838 244 S HN 0.509 nan 8.310 nan 0.000 0.462 245 Y N 1.203 121.416 120.300 -0.144 0.000 2.181 245 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 245 Y C 2.541 178.395 175.900 -0.077 0.000 1.146 245 Y CA 1.674 59.713 58.100 -0.101 0.000 1.164 245 Y CB -0.846 37.496 38.460 -0.197 0.000 0.982 245 Y HN 0.389 nan 8.280 nan 0.000 0.515 246 C N 0.240 119.475 119.300 -0.109 0.000 2.432 246 C HA -0.195 4.265 4.460 -0.000 0.000 0.277 246 C C 2.541 177.478 174.990 -0.088 0.000 1.249 246 C CA 1.667 60.593 59.018 -0.152 0.000 1.725 246 C CB -1.542 26.106 27.740 -0.154 0.000 2.028 246 C HN 0.669 nan 8.230 nan 0.000 0.477 247 H N 0.790 119.780 119.070 -0.134 0.000 2.387 247 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 247 H C 2.405 177.664 175.328 -0.115 0.000 1.099 247 H CA 1.562 57.547 56.048 -0.103 0.000 1.315 247 H CB -0.080 29.650 29.762 -0.054 0.000 1.380 247 H HN 0.605 nan 8.280 nan 0.000 0.513 248 S N 0.289 115.978 115.700 -0.018 0.000 2.507 248 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 248 S C 1.528 176.043 174.600 -0.143 0.000 0.988 248 S CA 0.691 58.845 58.200 -0.076 0.000 0.944 248 S CB 0.155 63.302 63.200 -0.088 0.000 0.762 248 S HN 0.195 nan 8.310 nan 0.000 0.526 249 K N 0.842 121.123 120.400 -0.199 0.000 2.373 249 K HA 0.307 4.627 4.320 -0.000 0.000 0.202 249 K C 0.025 176.567 176.600 -0.097 0.000 1.025 249 K CA -0.197 55.977 56.287 -0.188 0.000 1.115 249 K CB 0.039 32.357 32.500 -0.303 0.000 0.858 249 K HN 0.386 nan 8.250 nan 0.000 0.525 250 R N -0.019 120.438 120.500 -0.071 0.000 3.531 250 R HA -0.118 4.222 4.340 -0.000 0.000 0.280 250 R C -0.792 175.482 176.300 -0.044 0.000 1.130 250 R CA 0.290 56.358 56.100 -0.053 0.000 0.757 250 R CB -2.143 28.129 30.300 -0.046 0.000 1.218 250 R HN -0.129 nan 8.270 nan 0.000 0.454 251 V N 2.216 122.103 119.914 -0.046 0.000 2.293 251 V HA 0.350 4.470 4.120 -0.000 0.000 0.275 251 V C 0.046 176.084 176.094 -0.094 0.000 1.021 251 V CA -0.567 61.695 62.300 -0.064 0.000 0.815 251 V CB 1.177 32.950 31.823 -0.083 0.000 1.025 251 V HN 0.099 nan 8.190 nan 0.000 0.448 252 I N 4.461 124.997 120.570 -0.058 0.000 2.377 252 I HA 0.454 4.624 4.170 -0.000 0.000 0.293 252 I C 1.077 177.208 176.117 0.023 0.000 0.987 252 I CA -0.128 61.171 61.300 -0.001 0.000 1.185 252 I CB 1.260 39.270 38.000 0.016 0.000 1.341 252 I HN 0.452 nan 8.210 nan 0.000 0.455 253 H N 4.801 123.954 119.070 0.139 0.000 2.287 253 H HA 0.206 4.761 4.556 -0.000 0.000 0.309 253 H C 0.830 176.213 175.328 0.092 0.000 1.059 253 H CA 0.879 56.989 56.048 0.102 0.000 1.357 253 H CB 0.111 29.926 29.762 0.089 0.000 1.409 253 H HN 0.450 nan 8.280 nan 0.000 0.515 254 R N 0.286 120.930 120.500 0.239 0.000 3.963 254 R HA -0.183 4.156 4.340 -0.000 0.000 0.394 254 R C -0.839 175.528 176.300 0.111 0.000 1.131 254 R CA 1.058 57.242 56.100 0.140 0.000 1.059 254 R CB -1.718 28.636 30.300 0.091 0.000 1.614 254 R HN 0.482 nan 8.270 nan 0.000 0.546 255 D N -0.620 119.854 120.400 0.124 0.000 2.836 255 D HA 0.489 5.129 4.640 -0.000 0.000 0.215 255 D C -0.687 175.600 176.300 -0.021 0.000 1.255 255 D CA -0.635 53.385 54.000 0.034 0.000 0.822 255 D CB 1.347 42.151 40.800 0.007 0.000 1.656 255 D HN 0.083 nan 8.370 nan 0.000 0.511 256 I N 2.438 122.959 120.570 -0.082 0.000 2.489 256 I HA 0.078 4.248 4.170 -0.000 0.000 0.316 256 I C -0.815 175.200 176.117 -0.170 0.000 1.579 256 I CA -0.390 60.854 61.300 -0.094 0.000 0.754 256 I CB -0.088 37.905 38.000 -0.010 0.000 1.935 256 I HN 0.283 nan 8.210 nan 0.000 0.620 257 K N 2.173 122.379 120.400 -0.323 0.000 2.380 257 K HA 0.142 4.461 4.320 -0.000 0.000 0.267 257 K C -1.533 174.959 176.600 -0.180 0.000 0.990 257 K CA -1.035 54.962 56.287 -0.483 0.000 0.946 257 K CB 0.533 32.692 32.500 -0.568 0.000 0.937 257 K HN 0.050 nan 8.250 nan 0.000 0.491 258 P HA -0.182 nan 4.420 nan 0.000 0.217 258 P C 0.337 177.685 177.300 0.081 0.000 1.148 258 P CA 1.393 64.577 63.100 0.140 0.000 0.828 258 P CB 0.256 32.143 31.700 0.312 0.000 0.783 259 E N -0.853 119.305 120.200 -0.070 0.000 2.204 259 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 259 E C 1.104 177.517 176.600 -0.313 0.000 0.989 259 E CA 0.815 57.057 56.400 -0.263 0.000 0.824 259 E CB -0.612 28.811 29.700 -0.463 0.000 0.756 259 E HN 0.308 nan 8.360 nan 0.000 0.477 260 N N -0.099 118.474 118.700 -0.213 0.000 2.268 260 N HA 0.088 4.828 4.740 -0.000 0.000 0.204 260 N C -0.516 175.078 175.510 0.140 0.000 1.124 260 N CA 0.175 53.197 53.050 -0.048 0.000 0.838 260 N CB 0.660 39.189 38.487 0.071 0.000 0.994 260 N HN 0.124 nan 8.380 nan 0.000 0.489 261 L N 1.505 122.768 121.223 0.066 0.000 2.298 261 L HA 0.465 4.805 4.340 -0.000 0.000 0.284 261 L C -0.167 176.733 176.870 0.049 0.000 1.013 261 L CA -0.481 54.397 54.840 0.064 0.000 0.824 261 L CB 1.454 43.550 42.059 0.062 0.000 1.221 261 L HN -0.206 nan 8.230 nan 0.000 0.418 262 L N 3.952 125.196 121.223 0.035 0.000 2.358 262 L HA 0.604 4.944 4.340 -0.000 0.000 0.268 262 L C -0.538 176.300 176.870 -0.055 0.000 1.032 262 L CA -0.829 54.011 54.840 0.001 0.000 0.805 262 L CB 1.742 43.805 42.059 0.007 0.000 1.253 262 L HN 0.431 nan 8.230 nan 0.000 0.452 263 L N 0.571 121.751 121.223 -0.073 0.000 2.333 263 L HA 0.546 4.886 4.340 -0.000 0.000 0.280 263 L C 0.568 177.383 176.870 -0.092 0.000 1.004 263 L CA -0.410 54.379 54.840 -0.085 0.000 0.820 263 L CB 1.703 43.718 42.059 -0.073 0.000 1.247 263 L HN 0.686 nan 8.230 nan 0.000 0.416 264 G N 0.245 109.003 108.800 -0.070 0.000 2.553 264 G HA2 0.119 4.079 3.960 -0.000 0.000 0.278 264 G HA3 0.119 4.079 3.960 -0.000 0.000 0.278 264 G C 0.897 175.768 174.900 -0.048 0.000 1.349 264 G CA -0.001 45.062 45.100 -0.062 0.000 1.037 264 G HN 0.587 nan 8.290 nan 0.000 0.508 265 S N -0.973 114.712 115.700 -0.026 0.000 2.382 265 S HA -0.063 4.406 4.470 -0.000 0.000 0.228 265 S C 2.267 176.864 174.600 -0.005 0.000 1.027 265 S CA 1.719 59.914 58.200 -0.009 0.000 0.991 265 S CB -0.397 62.814 63.200 0.017 0.000 0.823 265 S HN 0.863 nan 8.310 nan 0.000 0.469 266 A N -0.654 122.164 122.820 -0.004 0.000 2.307 266 A HA 0.541 4.861 4.320 -0.000 0.000 0.218 266 A C 1.464 179.045 177.584 -0.005 0.000 1.228 266 A CA 0.722 52.757 52.037 -0.003 0.000 0.857 266 A CB -0.771 18.229 19.000 0.000 0.000 0.897 266 A HN 1.190 nan 8.150 nan 0.000 0.495 267 G N -0.101 108.694 108.800 -0.009 0.000 2.157 267 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 267 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 267 G C -0.239 174.673 174.900 0.020 0.000 0.979 267 G CA 0.252 45.352 45.100 0.000 0.000 0.650 267 G HN 0.672 nan 8.290 nan 0.000 0.529 268 E N 0.252 120.454 120.200 0.004 0.000 2.366 268 E HA 0.635 4.984 4.350 -0.000 0.000 0.266 268 E C 0.819 177.396 176.600 -0.037 0.000 1.051 268 E CA -0.600 55.804 56.400 0.007 0.000 0.884 268 E CB 0.917 30.620 29.700 0.006 0.000 1.006 268 E HN 0.360 nan 8.360 nan 0.000 0.417 269 L N 2.354 123.543 121.223 -0.057 0.000 2.426 269 L HA 0.222 4.562 4.340 -0.000 0.000 0.271 269 L C 0.276 177.127 176.870 -0.032 0.000 1.169 269 L CA -0.166 54.613 54.840 -0.103 0.000 0.836 269 L CB 0.412 42.388 42.059 -0.138 0.000 1.112 269 L HN 0.312 nan 8.230 nan 0.000 0.465 270 K N 4.876 125.256 120.400 -0.033 0.000 2.463 270 K HA 0.497 4.817 4.320 -0.000 0.000 0.255 270 K C -0.765 175.837 176.600 0.003 0.000 0.942 270 K CA -0.447 55.834 56.287 -0.009 0.000 0.814 270 K CB 2.308 34.791 32.500 -0.029 0.000 1.122 270 K HN 0.464 nan 8.250 nan 0.000 0.425 271 I N 2.577 123.158 120.570 0.018 0.000 2.352 271 I HA 0.193 4.362 4.170 -0.000 0.000 0.290 271 I C 0.520 176.622 176.117 -0.024 0.000 1.036 271 I CA -0.273 61.033 61.300 0.010 0.000 1.336 271 I CB 1.205 39.224 38.000 0.032 0.000 1.407 271 I HN 0.557 nan 8.210 nan 0.000 0.497 272 A N 4.813 127.613 122.820 -0.033 0.000 2.288 272 A HA 0.454 4.774 4.320 -0.000 0.000 0.328 272 A C -0.583 176.888 177.584 -0.188 0.000 1.123 272 A CA -0.503 51.441 52.037 -0.154 0.000 0.861 272 A CB 1.064 19.917 19.000 -0.245 0.000 1.272 272 A HN 0.638 nan 8.150 nan 0.000 0.490 273 D N 0.402 120.626 120.400 -0.294 0.000 2.540 273 D HA 0.438 5.078 4.640 -0.000 0.000 0.251 273 D C -0.237 176.003 176.300 -0.100 0.000 1.159 273 D CA -0.111 53.801 54.000 -0.146 0.000 0.974 273 D CB -0.423 40.328 40.800 -0.082 0.000 0.996 273 D HN 0.304 nan 8.370 nan 0.000 0.512 274 F N 0.292 120.287 119.950 0.074 0.000 2.317 274 F HA 0.216 4.743 4.527 -0.000 0.000 0.293 274 F C 2.476 178.311 175.800 0.058 0.000 1.085 274 F CA 0.321 58.388 58.000 0.112 0.000 1.390 274 F CB 0.275 39.281 39.000 0.011 0.000 1.077 274 F HN 0.383 nan 8.300 nan 0.000 0.517 275 G N 0.199 109.100 108.800 0.168 0.000 3.639 275 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.279 275 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.279 275 G C 0.920 175.802 174.900 -0.029 0.000 1.312 275 G CA -0.381 44.721 45.100 0.004 0.000 1.355 275 G HN 0.563 nan 8.290 nan 0.000 0.595 276 W N 1.296 122.599 121.300 0.004 0.000 2.699 276 W HA 0.118 4.777 4.660 -0.000 0.000 0.249 276 W C 0.235 176.730 176.519 -0.041 0.000 1.280 276 W CA 0.347 57.672 57.345 -0.033 0.000 1.345 276 W CB -0.961 28.450 29.460 -0.081 0.000 1.128 276 W HN 0.303 nan 8.180 nan 0.000 0.642 291 T N 0.167 114.782 114.554 0.101 0.000 2.724 291 T HA 0.175 4.525 4.350 -0.000 0.000 0.324 291 T C 1.725 176.503 174.700 0.130 0.000 1.071 291 T CA -0.218 61.946 62.100 0.107 0.000 1.061 291 T CB 1.075 70.032 68.868 0.150 0.000 0.990 291 T HN 0.375 nan 8.240 nan 0.000 0.543 292 L N 0.720 121.985 121.223 0.070 0.000 2.081 292 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 292 L C 2.191 179.095 176.870 0.056 0.000 1.080 292 L CA 1.832 56.703 54.840 0.053 0.000 0.754 292 L CB -1.136 40.956 42.059 0.054 0.000 0.893 292 L HN 0.683 nan 8.230 nan 0.000 0.433 293 D N -1.173 119.243 120.400 0.027 0.000 2.191 293 D HA -0.259 4.381 4.640 -0.000 0.000 0.195 293 D C 1.579 177.725 176.300 -0.256 0.000 1.003 293 D CA 1.785 55.689 54.000 -0.159 0.000 0.867 293 D CB -0.135 40.431 40.800 -0.389 0.000 0.926 293 D HN 0.519 nan 8.370 nan 0.000 0.450 294 Y N -0.472 119.912 120.300 0.140 0.000 2.458 294 Y HA 0.294 4.844 4.550 -0.000 0.000 0.256 294 Y C 0.782 176.804 175.900 0.204 0.000 1.159 294 Y CA -0.355 57.856 58.100 0.185 0.000 1.261 294 Y CB 0.139 38.665 38.460 0.111 0.000 1.119 294 Y HN -0.184 nan 8.280 nan 0.000 0.524 295 L N 4.522 125.853 121.223 0.180 0.000 2.367 295 L HA 0.241 4.581 4.340 -0.000 0.000 0.275 295 L C -2.067 174.633 176.870 -0.283 0.000 1.129 295 L CA -1.950 52.880 54.840 -0.018 0.000 0.839 295 L CB 0.737 42.753 42.059 -0.071 0.000 1.133 295 L HN -0.102 nan 8.230 nan 0.000 0.453 296 P HA 0.200 nan 4.420 nan 0.000 0.276 296 P C -2.411 174.332 177.300 -0.928 0.000 1.244 296 P CA -1.711 60.599 63.100 -1.317 0.000 0.801 296 P CB 0.566 31.690 31.700 -0.961 0.000 1.006 297 P HA -0.206 nan 4.420 nan 0.000 0.215 297 P C 1.656 178.685 177.300 -0.451 0.000 1.157 297 P CA 1.721 64.431 63.100 -0.649 0.000 0.868 297 P CB -0.229 31.123 31.700 -0.581 0.000 0.788 298 E N -0.170 119.763 120.200 -0.445 0.000 2.130 298 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 298 E C 1.823 178.298 176.600 -0.207 0.000 0.998 298 E CA 1.505 57.739 56.400 -0.277 0.000 0.806 298 E CB -1.229 28.343 29.700 -0.214 0.000 0.738 298 E HN 0.308 nan 8.360 nan 0.000 0.459 299 M N 0.960 120.396 119.600 -0.273 0.000 2.081 299 M HA 0.009 4.489 4.480 -0.000 0.000 0.261 299 M C 2.782 178.991 176.300 -0.152 0.000 1.075 299 M CA 1.514 56.672 55.300 -0.236 0.000 1.133 299 M CB -0.498 31.903 32.600 -0.332 0.000 1.330 299 M HN 0.136 nan 8.290 nan 0.000 0.414 300 I N -1.637 118.834 120.570 -0.165 0.000 2.700 300 I HA -0.148 4.022 4.170 -0.000 0.000 0.261 300 I C 0.956 177.098 176.117 0.042 0.000 1.219 300 I CA 1.449 62.732 61.300 -0.028 0.000 1.463 300 I CB -0.535 37.434 38.000 -0.052 0.000 1.092 300 I HN 0.293 nan 8.210 nan 0.000 0.452 301 E N 1.498 121.659 120.200 -0.066 0.000 2.419 301 E HA 0.190 4.539 4.350 -0.000 0.000 0.190 301 E C 1.310 177.904 176.600 -0.010 0.000 1.040 301 E CA 0.286 56.675 56.400 -0.019 0.000 0.900 301 E CB 0.231 29.892 29.700 -0.065 0.000 1.054 301 E HN 0.691 nan 8.360 nan 0.000 0.462 302 G N 2.376 111.168 108.800 -0.014 0.000 2.296 302 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.282 302 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.282 302 G C 0.315 175.215 174.900 -0.002 0.000 1.014 302 G CA 0.690 45.786 45.100 -0.006 0.000 0.812 302 G HN 0.218 nan 8.290 nan 0.000 0.508 303 R N -1.286 119.206 120.500 -0.013 0.000 2.524 303 R HA 0.683 5.023 4.340 -0.000 0.000 0.236 303 R C 0.743 177.068 176.300 0.042 0.000 1.240 303 R CA -0.893 55.206 56.100 -0.003 0.000 1.111 303 R CB 0.349 30.630 30.300 -0.032 0.000 1.436 303 R HN 0.250 nan 8.270 nan 0.000 0.573 304 M N 2.553 122.167 119.600 0.023 0.000 2.233 304 M HA 0.163 4.643 4.480 -0.000 0.000 0.355 304 M C -0.726 175.597 176.300 0.039 0.000 1.191 304 M CA -0.200 55.108 55.300 0.014 0.000 1.101 304 M CB 0.985 33.559 32.600 -0.045 0.000 1.592 304 M HN 0.696 nan 8.290 nan 0.000 0.461 305 H N 1.432 120.466 119.070 -0.059 0.000 2.771 305 H HA 0.788 5.344 4.556 -0.000 0.000 0.367 305 H C -1.552 173.744 175.328 -0.053 0.000 1.172 305 H CA -0.698 55.312 56.048 -0.063 0.000 1.186 305 H CB 1.366 31.088 29.762 -0.067 0.000 1.790 305 H HN 0.647 nan 8.280 nan 0.000 0.556 306 D N -0.219 120.188 120.400 0.013 0.000 3.402 306 D HA 0.053 4.693 4.640 -0.000 0.000 0.287 306 D C 0.670 176.959 176.300 -0.018 0.000 1.365 306 D CA -0.371 53.593 54.000 -0.059 0.000 1.012 306 D CB -0.138 40.613 40.800 -0.081 0.000 1.325 306 D HN 0.535 nan 8.370 nan 0.000 0.627 307 E N -0.401 119.728 120.200 -0.118 0.000 2.516 307 E HA -0.026 4.324 4.350 -0.000 0.000 0.199 307 E C 1.113 177.721 176.600 0.014 0.000 1.069 307 E CA 0.761 57.045 56.400 -0.194 0.000 0.876 307 E CB -0.099 29.173 29.700 -0.714 0.000 0.843 307 E HN 0.144 nan 8.360 nan 0.000 0.530 308 K N 0.636 121.061 120.400 0.042 0.000 2.366 308 K HA -0.002 4.318 4.320 -0.000 0.000 0.198 308 K C 1.984 178.672 176.600 0.147 0.000 1.044 308 K CA 1.040 57.385 56.287 0.098 0.000 0.973 308 K CB -0.092 32.447 32.500 0.065 0.000 0.767 308 K HN 0.387 nan 8.250 nan 0.000 0.475 309 V N -0.782 119.213 119.914 0.136 0.000 2.515 309 V HA -0.171 3.948 4.120 -0.000 0.000 0.250 309 V C 1.497 177.731 176.094 0.234 0.000 1.058 309 V CA 1.667 64.059 62.300 0.152 0.000 1.064 309 V CB -0.367 31.515 31.823 0.098 0.000 0.675 309 V HN 0.032 nan 8.190 nan 0.000 0.461 310 D N 0.596 121.135 120.400 0.232 0.000 2.219 310 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 310 D C 2.156 178.580 176.300 0.208 0.000 0.970 310 D CA 1.076 55.216 54.000 0.234 0.000 0.851 310 D CB -0.021 40.938 40.800 0.265 0.000 0.943 310 D HN 0.363 nan 8.370 nan 0.000 0.488 311 L N 0.065 121.417 121.223 0.216 0.000 2.109 311 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 311 L C 2.289 179.267 176.870 0.180 0.000 1.086 311 L CA 0.954 55.900 54.840 0.176 0.000 0.760 311 L CB -1.210 40.951 42.059 0.170 0.000 0.910 311 L HN 0.323 nan 8.230 nan 0.000 0.437 312 W N 1.154 122.492 121.300 0.063 0.000 2.354 312 W HA -0.224 4.436 4.660 -0.000 0.000 0.315 312 W C 2.414 178.968 176.519 0.057 0.000 1.206 312 W CA 1.795 59.170 57.345 0.051 0.000 1.290 312 W CB -0.224 29.255 29.460 0.033 0.000 1.152 312 W HN 0.142 nan 8.180 nan 0.000 0.489 313 S N 1.461 117.335 115.700 0.291 0.000 2.374 313 S HA -0.248 4.221 4.470 -0.000 0.000 0.227 313 S C 1.717 176.343 174.600 0.043 0.000 1.037 313 S CA 1.637 59.953 58.200 0.195 0.000 1.024 313 S CB -0.888 62.441 63.200 0.215 0.000 0.861 313 S HN 0.175 nan 8.310 nan 0.000 0.456 314 L N 1.714 122.964 121.223 0.044 0.000 2.083 314 L HA -0.016 4.323 4.340 -0.000 0.000 0.209 314 L C 2.353 179.183 176.870 -0.066 0.000 1.083 314 L CA 1.714 56.563 54.840 0.014 0.000 0.752 314 L CB -1.334 40.759 42.059 0.056 0.000 0.899 314 L HN 0.369 nan 8.230 nan 0.000 0.433 315 G N -1.909 106.797 108.800 -0.155 0.000 2.394 315 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 315 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 315 G C 1.597 176.299 174.900 -0.329 0.000 1.165 315 G CA 0.802 45.748 45.100 -0.257 0.000 0.784 315 G HN 0.266 nan 8.290 nan 0.000 0.535 316 V N 0.539 120.215 119.914 -0.395 0.000 2.343 316 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 316 V C 2.739 178.719 176.094 -0.191 0.000 1.051 316 V CA 1.471 63.561 62.300 -0.349 0.000 1.036 316 V CB -0.363 31.336 31.823 -0.206 0.000 0.654 316 V HN 0.290 nan 8.190 nan 0.000 0.451 317 L N -0.450 120.673 121.223 -0.166 0.000 2.056 317 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 317 L C 2.507 179.091 176.870 -0.476 0.000 1.078 317 L CA 2.104 56.735 54.840 -0.347 0.000 0.749 317 L CB -0.865 40.989 42.059 -0.342 0.000 0.901 317 L HN 0.492 nan 8.230 nan 0.000 0.433 318 C N -1.484 117.701 119.300 -0.193 0.000 2.413 318 C HA -0.251 4.209 4.460 -0.000 0.000 0.276 318 C C 2.786 177.799 174.990 0.037 0.000 1.248 318 C CA 1.028 60.048 59.018 0.005 0.000 1.742 318 C CB -0.937 26.828 27.740 0.041 0.000 2.017 318 C HN 0.666 nan 8.230 nan 0.000 0.481 319 Y N 1.513 121.713 120.300 -0.166 0.000 2.114 319 Y HA -0.163 4.386 4.550 -0.000 0.000 0.284 319 Y C 2.487 178.327 175.900 -0.099 0.000 1.143 319 Y CA 2.512 60.520 58.100 -0.152 0.000 1.135 319 Y CB -0.801 37.465 38.460 -0.324 0.000 0.980 319 Y HN 0.482 nan 8.280 nan 0.000 0.499 320 E N -0.688 119.590 120.200 0.131 0.000 2.118 320 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 320 E C 2.001 178.645 176.600 0.073 0.000 0.992 320 E CA 1.521 57.968 56.400 0.078 0.000 0.804 320 E CB -0.348 29.368 29.700 0.026 0.000 0.741 320 E HN 0.441 nan 8.360 nan 0.000 0.458 321 F N 0.603 120.563 119.950 0.016 0.000 2.134 321 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 321 F C 2.159 177.911 175.800 -0.081 0.000 1.097 321 F CA 0.946 58.914 58.000 -0.053 0.000 1.264 321 F CB -0.736 38.414 39.000 0.250 0.000 1.001 321 F HN 0.097 nan 8.300 nan 0.000 0.479 322 L N -1.280 120.059 121.223 0.194 0.000 2.095 322 L HA -0.115 4.225 4.340 -0.000 0.000 0.204 322 L C 2.182 179.117 176.870 0.108 0.000 1.080 322 L CA 0.558 55.478 54.840 0.135 0.000 0.759 322 L CB -0.516 41.595 42.059 0.086 0.000 0.914 322 L HN -0.100 nan 8.230 nan 0.000 0.439 323 V N -1.034 118.847 119.914 -0.054 0.000 2.599 323 V HA 0.197 4.317 4.120 -0.000 0.000 0.245 323 V C 1.704 177.824 176.094 0.043 0.000 1.046 323 V CA 1.301 63.591 62.300 -0.016 0.000 1.065 323 V CB 0.051 31.644 31.823 -0.384 0.000 0.703 323 V HN 0.645 nan 8.190 nan 0.000 0.464 324 G N 0.959 109.753 108.800 -0.009 0.000 2.253 324 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.209 324 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.209 324 G C 0.187 175.086 174.900 -0.001 0.000 0.997 324 G CA 0.156 45.238 45.100 -0.030 0.000 0.640 324 G HN 0.729 nan 8.290 nan 0.000 0.496 325 K N -0.030 120.398 120.400 0.047 0.000 2.555 325 K HA 0.708 5.028 4.320 -0.000 0.000 0.279 325 K C -3.285 173.380 176.600 0.109 0.000 0.986 325 K CA -1.978 54.346 56.287 0.062 0.000 0.880 325 K CB 2.940 35.469 32.500 0.048 0.000 1.474 325 K HN 0.025 nan 8.250 nan 0.000 0.433 326 P HA 0.041 nan 4.420 nan 0.000 0.269 326 P C -1.938 175.146 177.300 -0.359 0.000 1.215 326 P CA -0.966 62.033 63.100 -0.168 0.000 0.780 326 P CB 0.422 31.961 31.700 -0.268 0.000 0.898 327 P HA -0.042 nan 4.420 nan 0.000 0.223 327 P C 0.525 177.219 177.300 -1.010 0.000 1.151 327 P CA 1.353 63.564 63.100 -1.482 0.000 0.787 327 P CB -0.075 30.138 31.700 -2.479 0.000 0.788 328 F N -0.264 119.502 119.950 -0.306 0.000 2.647 328 F HA 0.307 4.834 4.527 -0.000 0.000 0.300 328 F C 1.066 176.810 175.800 -0.094 0.000 1.106 328 F CA -1.051 56.860 58.000 -0.147 0.000 1.313 328 F CB -0.386 38.560 39.000 -0.091 0.000 1.007 328 F HN -0.136 nan 8.300 nan 0.000 0.536 329 E N 1.881 122.080 120.200 -0.002 0.000 2.414 329 E HA 0.430 4.780 4.350 -0.000 0.000 0.263 329 E C -0.258 176.359 176.600 0.028 0.000 1.000 329 E CA 0.021 56.429 56.400 0.014 0.000 0.914 329 E CB 0.692 30.384 29.700 -0.014 0.000 0.948 329 E HN 0.310 nan 8.360 nan 0.000 0.444 330 A N 4.060 126.901 122.820 0.034 0.000 2.588 330 A HA 0.277 4.596 4.320 -0.000 0.000 0.290 330 A C 0.181 177.762 177.584 -0.006 0.000 1.136 330 A CA -0.730 51.320 52.037 0.021 0.000 0.681 330 A CB 1.135 20.159 19.000 0.040 0.000 1.282 330 A HN 0.758 nan 8.150 nan 0.000 0.421 331 N N 0.138 118.826 118.700 -0.021 0.000 2.381 331 N HA -0.038 4.702 4.740 -0.000 0.000 0.182 331 N C 0.458 175.906 175.510 -0.104 0.000 1.025 331 N CA 1.797 54.815 53.050 -0.053 0.000 0.888 331 N CB -0.011 38.452 38.487 -0.041 0.000 0.965 331 N HN 0.891 nan 8.380 nan 0.000 0.438 332 T N -3.892 110.612 114.554 -0.083 0.000 2.906 332 T HA 0.342 4.692 4.350 -0.000 0.000 0.295 332 T C 0.857 175.535 174.700 -0.037 0.000 1.061 332 T CA -0.813 61.206 62.100 -0.135 0.000 1.000 332 T CB 0.972 69.798 68.868 -0.069 0.000 1.103 332 T HN 0.003 nan 8.240 nan 0.000 0.486 333 Y N 0.422 120.733 120.300 0.018 0.000 2.165 333 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 333 Y C 3.033 178.961 175.900 0.047 0.000 1.155 333 Y CA 1.435 59.550 58.100 0.026 0.000 1.164 333 Y CB -0.138 38.323 38.460 0.002 0.000 0.978 333 Y HN 0.741 nan 8.280 nan 0.000 0.513 334 Q N 1.210 121.121 119.800 0.185 0.000 2.061 334 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 334 Q C 1.884 177.974 176.000 0.149 0.000 0.984 334 Q CA 2.123 58.001 55.803 0.125 0.000 0.846 334 Q CB -0.322 28.453 28.738 0.061 0.000 0.902 334 Q HN 0.354 nan 8.270 nan 0.000 0.421 335 E N -0.695 119.567 120.200 0.103 0.000 2.153 335 E HA -0.113 4.236 4.350 -0.000 0.000 0.194 335 E C 1.737 178.400 176.600 0.105 0.000 0.988 335 E CA 1.870 58.322 56.400 0.087 0.000 0.811 335 E CB -0.531 29.201 29.700 0.052 0.000 0.746 335 E HN 0.501 nan 8.360 nan 0.000 0.466 336 T N -0.371 114.260 114.554 0.128 0.000 2.777 336 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 336 T C 1.401 176.149 174.700 0.079 0.000 1.040 336 T CA 1.267 63.441 62.100 0.123 0.000 1.141 336 T CB -0.601 68.355 68.868 0.147 0.000 0.868 336 T HN 0.346 nan 8.240 nan 0.000 0.444 337 Y N 2.122 122.421 120.300 -0.000 0.000 2.128 337 Y HA -0.137 4.413 4.550 -0.000 0.000 0.284 337 Y C 2.485 178.344 175.900 -0.068 0.000 1.154 337 Y CA 1.651 59.721 58.100 -0.049 0.000 1.149 337 Y CB -0.133 38.310 38.460 -0.027 0.000 0.976 337 Y HN -0.000 nan 8.280 nan 0.000 0.505 338 K N 0.181 120.636 120.400 0.090 0.000 2.057 338 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 338 K C 2.235 178.788 176.600 -0.079 0.000 1.049 338 K CA 1.644 57.935 56.287 0.007 0.000 0.931 338 K CB -0.152 32.397 32.500 0.082 0.000 0.714 338 K HN 0.331 nan 8.250 nan 0.000 0.440 339 R N 0.242 120.725 120.500 -0.028 0.000 2.115 339 R HA -0.043 4.297 4.340 -0.000 0.000 0.230 339 R C 2.354 178.554 176.300 -0.168 0.000 1.111 339 R CA 1.259 57.375 56.100 0.026 0.000 0.976 339 R CB -0.208 30.211 30.300 0.199 0.000 0.870 339 R HN 0.269 nan 8.270 nan 0.000 0.445 340 I N -0.261 120.020 120.570 -0.482 0.000 2.163 340 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 340 I C 2.556 178.381 176.117 -0.487 0.000 1.081 340 I CA 1.111 61.882 61.300 -0.881 0.000 1.353 340 I CB -0.332 37.223 38.000 -0.742 0.000 1.054 340 I HN 0.134 nan 8.210 nan 0.000 0.407 341 S N 0.691 116.124 115.700 -0.446 0.000 2.383 341 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 341 S C 2.039 176.537 174.600 -0.169 0.000 1.030 341 S CA 1.450 59.455 58.200 -0.324 0.000 1.002 341 S CB -0.168 62.766 63.200 -0.443 0.000 0.829 341 S HN 0.332 nan 8.310 nan 0.000 0.467 342 R N 0.023 120.438 120.500 -0.142 0.000 2.317 342 R HA 0.218 4.557 4.340 -0.000 0.000 0.208 342 R C 0.176 176.476 176.300 0.001 0.000 0.914 342 R CA 0.413 56.460 56.100 -0.088 0.000 1.060 342 R CB 0.232 30.495 30.300 -0.062 0.000 1.015 342 R HN 0.250 nan 8.270 nan 0.000 0.498 343 V N 2.444 122.405 119.914 0.078 0.000 6.016 343 V HA -0.249 3.870 4.120 -0.000 0.000 0.265 343 V C -0.634 175.639 176.094 0.299 0.000 0.621 343 V CA 1.246 63.739 62.300 0.322 0.000 0.592 343 V CB -1.753 30.273 31.823 0.337 0.000 0.298 343 V HN 0.415 nan 8.190 nan 0.000 0.615 344 E N 2.186 122.587 120.200 0.336 0.000 2.102 344 E HA 0.704 5.054 4.350 -0.000 0.000 0.263 344 E C -0.335 176.376 176.600 0.185 0.000 0.894 344 E CA -0.475 56.008 56.400 0.138 0.000 0.746 344 E CB 1.446 31.189 29.700 0.072 0.000 1.129 344 E HN 0.634 nan 8.360 nan 0.000 0.416 345 F N -0.456 119.415 119.950 -0.132 0.000 2.713 345 F HA 0.683 5.210 4.527 -0.000 0.000 0.311 345 F C -0.937 174.634 175.800 -0.381 0.000 1.141 345 F CA -0.915 56.874 58.000 -0.352 0.000 0.939 345 F CB 1.287 39.848 39.000 -0.732 0.000 1.325 345 F HN 0.182 nan 8.300 nan 0.000 0.453 346 T N -1.145 113.301 114.554 -0.180 0.000 2.865 346 T HA 0.773 5.123 4.350 -0.000 0.000 0.294 346 T C -1.429 173.176 174.700 -0.158 0.000 1.119 346 T CA -0.750 61.198 62.100 -0.253 0.000 1.007 346 T CB 1.928 70.721 68.868 -0.126 0.000 1.225 346 T HN 0.530 nan 8.240 nan 0.000 0.515 347 F N 0.846 120.845 119.950 0.081 0.000 2.458 347 F HA 0.649 5.175 4.527 -0.000 0.000 0.330 347 F C -2.143 173.543 175.800 -0.190 0.000 1.082 347 F CA -2.249 55.730 58.000 -0.034 0.000 0.995 347 F CB 0.704 39.654 39.000 -0.083 0.000 1.170 347 F HN 0.391 nan 8.300 nan 0.000 0.478 348 P HA 0.148 nan 4.420 nan 0.000 0.274 348 P C 0.230 177.289 177.300 -0.402 0.000 1.246 348 P CA -0.273 62.596 63.100 -0.384 0.000 0.795 348 P CB 0.766 31.979 31.700 -0.813 0.000 1.006 349 D N 0.351 120.607 120.400 -0.240 0.000 2.182 349 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 349 D C 1.582 177.826 176.300 -0.094 0.000 0.986 349 D CA 1.436 55.369 54.000 -0.113 0.000 0.847 349 D CB -0.376 40.420 40.800 -0.006 0.000 0.942 349 D HN 0.488 nan 8.370 nan 0.000 0.467 350 F N 0.716 120.659 119.950 -0.012 0.000 2.502 350 F HA 0.056 4.583 4.527 -0.000 0.000 0.298 350 F C 0.936 176.710 175.800 -0.044 0.000 1.111 350 F CA -0.279 57.709 58.000 -0.021 0.000 1.445 350 F CB -1.069 37.921 39.000 -0.016 0.000 1.081 350 F HN -0.347 nan 8.300 nan 0.000 0.558 351 V N 2.541 122.295 119.914 -0.268 0.000 2.485 351 V HA 0.004 4.124 4.120 -0.000 0.000 0.287 351 V C 0.789 176.768 176.094 -0.192 0.000 1.022 351 V CA -0.157 62.022 62.300 -0.202 0.000 1.067 351 V CB 0.075 31.670 31.823 -0.380 0.000 0.967 351 V HN 0.297 nan 8.190 nan 0.000 0.479 352 T N 4.948 119.426 114.554 -0.126 0.000 2.903 352 T HA 0.028 4.378 4.350 -0.000 0.000 0.314 352 T C 1.324 175.882 174.700 -0.238 0.000 1.078 352 T CA -0.330 61.705 62.100 -0.108 0.000 1.114 352 T CB 0.625 69.515 68.868 0.037 0.000 0.987 352 T HN 0.769 nan 8.240 nan 0.000 0.548 353 E N 2.013 122.125 120.200 -0.146 0.000 2.110 353 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 353 E C 2.378 178.876 176.600 -0.171 0.000 0.988 353 E CA 1.270 57.575 56.400 -0.159 0.000 0.804 353 E CB -0.615 29.044 29.700 -0.068 0.000 0.745 353 E HN 0.863 nan 8.360 nan 0.000 0.458 354 G N 0.947 109.684 108.800 -0.105 0.000 2.408 354 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 354 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 354 G C 1.724 176.335 174.900 -0.482 0.000 1.150 354 G CA 1.022 46.098 45.100 -0.040 0.000 0.776 354 G HN 0.381 nan 8.290 nan 0.000 0.542 355 A N 0.912 123.159 122.820 -0.955 0.000 1.898 355 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 355 A C 2.435 179.552 177.584 -0.779 0.000 1.181 355 A CA 1.495 52.741 52.037 -1.318 0.000 0.620 355 A CB -0.332 17.986 19.000 -1.136 0.000 0.819 355 A HN 0.347 nan 8.150 nan 0.000 0.442 356 R N -0.503 119.567 120.500 -0.716 0.000 2.081 356 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 356 R C 1.987 178.118 176.300 -0.280 0.000 1.131 356 R CA 1.539 57.165 56.100 -0.791 0.000 0.960 356 R CB -0.433 29.350 30.300 -0.862 0.000 0.856 356 R HN 0.679 nan 8.270 nan 0.000 0.436 357 D N 0.499 120.778 120.400 -0.201 0.000 2.092 357 D HA -0.186 4.453 4.640 -0.000 0.000 0.193 357 D C 1.758 178.042 176.300 -0.027 0.000 0.994 357 D CA 0.937 54.926 54.000 -0.018 0.000 0.828 357 D CB -0.002 40.865 40.800 0.112 0.000 0.963 357 D HN 0.017 nan 8.370 nan 0.000 0.450 358 L N 0.508 121.588 121.223 -0.238 0.000 1.989 358 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 358 L C 2.177 178.954 176.870 -0.154 0.000 1.071 358 L CA 1.646 56.266 54.840 -0.367 0.000 0.749 358 L CB -0.646 41.048 42.059 -0.609 0.000 0.890 358 L HN 0.264 nan 8.230 nan 0.000 0.431 359 I N -1.178 119.311 120.570 -0.134 0.000 2.361 359 I HA -0.257 3.912 4.170 -0.000 0.000 0.251 359 I C 2.232 178.409 176.117 0.100 0.000 1.133 359 I CA 1.216 62.502 61.300 -0.022 0.000 1.413 359 I CB -0.381 37.673 38.000 0.090 0.000 1.073 359 I HN 0.217 nan 8.210 nan 0.000 0.424 360 S N 0.180 116.004 115.700 0.207 0.000 2.428 360 S HA -0.030 4.440 4.470 -0.000 0.000 0.230 360 S C 2.038 176.736 174.600 0.164 0.000 1.014 360 S CA 0.731 59.094 58.200 0.272 0.000 0.957 360 S CB -0.078 63.270 63.200 0.247 0.000 0.784 360 S HN 0.323 nan 8.310 nan 0.000 0.499 361 R N 1.048 121.612 120.500 0.107 0.000 2.093 361 R HA 0.215 4.555 4.340 -0.000 0.000 0.224 361 R C 2.016 178.370 176.300 0.091 0.000 1.101 361 R CA 0.639 56.800 56.100 0.101 0.000 0.979 361 R CB -0.834 29.526 30.300 0.100 0.000 0.877 361 R HN 0.403 nan 8.270 nan 0.000 0.441 362 L N 0.551 121.801 121.223 0.044 0.000 2.179 362 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 362 L C 0.968 177.831 176.870 -0.012 0.000 1.096 362 L CA 0.577 55.427 54.840 0.017 0.000 0.779 362 L CB -0.072 41.958 42.059 -0.048 0.000 0.922 362 L HN -0.028 nan 8.230 nan 0.000 0.443 363 L N 1.223 122.408 121.223 -0.063 0.000 2.598 363 L HA 0.216 4.555 4.340 -0.000 0.000 0.241 363 L C -0.261 176.770 176.870 0.268 0.000 1.244 363 L CA -0.149 54.603 54.840 -0.147 0.000 1.198 363 L CB -0.357 41.491 42.059 -0.352 0.000 1.448 363 L HN 0.007 nan 8.230 nan 0.000 0.406 364 K N 0.003 120.611 120.400 0.347 0.000 2.185 364 K HA 0.141 4.460 4.320 -0.000 0.000 0.269 364 K C 0.658 177.479 176.600 0.368 0.000 0.987 364 K CA -0.521 55.959 56.287 0.321 0.000 0.865 364 K CB 2.005 34.632 32.500 0.212 0.000 1.090 364 K HN 0.189 nan 8.250 nan 0.000 0.450 365 H N 2.693 121.897 119.070 0.223 0.000 2.319 365 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 365 H C 0.270 175.625 175.328 0.044 0.000 1.092 365 H CA 1.824 57.933 56.048 0.103 0.000 1.302 365 H CB 0.259 30.050 29.762 0.050 0.000 1.373 365 H HN 0.617 nan 8.280 nan 0.000 0.497 366 N N 0.500 119.233 118.700 0.054 0.000 2.405 366 N HA -0.003 4.736 4.740 -0.000 0.000 0.260 366 N C -1.932 173.583 175.510 0.008 0.000 1.152 366 N CA -1.419 51.628 53.050 -0.006 0.000 0.948 366 N CB 1.120 39.653 38.487 0.077 0.000 1.111 366 N HN 0.168 nan 8.380 nan 0.000 0.485 367 P HA -0.223 nan 4.420 nan 0.000 0.217 367 P C 1.135 178.460 177.300 0.041 0.000 1.151 367 P CA 1.288 64.393 63.100 0.008 0.000 0.849 367 P CB 0.148 31.831 31.700 -0.028 0.000 0.787 368 S N -1.534 114.184 115.700 0.030 0.000 2.481 368 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 368 S C 1.817 176.450 174.600 0.055 0.000 0.996 368 S CA 0.657 58.880 58.200 0.038 0.000 0.942 368 S CB -0.933 62.283 63.200 0.026 0.000 0.768 368 S HN 0.240 nan 8.310 nan 0.000 0.520 369 Q N 0.478 120.319 119.800 0.068 0.000 2.444 369 Q HA 0.193 4.532 4.340 -0.000 0.000 0.206 369 Q C 0.178 176.236 176.000 0.096 0.000 0.948 369 Q CA 0.118 55.969 55.803 0.081 0.000 0.946 369 Q CB 0.189 28.982 28.738 0.091 0.000 1.027 369 Q HN 0.547 nan 8.270 nan 0.000 0.513 370 R N 1.953 122.515 120.500 0.103 0.000 2.441 370 R HA 0.202 4.542 4.340 -0.000 0.000 0.284 370 R C -2.218 174.142 176.300 0.102 0.000 1.070 370 R CA -1.664 54.506 56.100 0.116 0.000 1.047 370 R CB 0.195 30.579 30.300 0.139 0.000 1.016 370 R HN 0.017 nan 8.270 nan 0.000 0.477 371 P HA -0.016 nan 4.420 nan 0.000 0.272 371 P C -0.516 176.845 177.300 0.101 0.000 1.240 371 P CA 0.008 63.168 63.100 0.100 0.000 0.791 371 P CB 0.677 32.443 31.700 0.110 0.000 0.978 372 M N 0.653 120.310 119.600 0.095 0.000 2.202 372 M HA 0.144 4.623 4.480 -0.000 0.000 0.316 372 M C 1.848 178.210 176.300 0.104 0.000 1.138 372 M CA -0.299 55.059 55.300 0.098 0.000 1.151 372 M CB 0.084 32.734 32.600 0.084 0.000 1.422 372 M HN 0.208 nan 8.290 nan 0.000 0.471 373 L N 0.853 122.140 121.223 0.107 0.000 2.191 373 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 373 L C 3.166 180.091 176.870 0.092 0.000 1.103 373 L CA 1.424 56.321 54.840 0.096 0.000 0.769 373 L CB -0.906 41.200 42.059 0.077 0.000 0.908 373 L HN 0.932 nan 8.230 nan 0.000 0.438 374 R N 0.431 120.984 120.500 0.088 0.000 2.148 374 R HA -0.131 4.209 4.340 -0.000 0.000 0.227 374 R C 1.829 178.185 176.300 0.092 0.000 1.103 374 R CA 1.492 57.642 56.100 0.083 0.000 0.983 374 R CB -1.075 29.269 30.300 0.073 0.000 0.874 374 R HN 0.520 nan 8.270 nan 0.000 0.451 375 E N 0.130 120.390 120.200 0.100 0.000 2.216 375 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 375 E C 1.997 178.689 176.600 0.155 0.000 0.988 375 E CA 0.991 57.461 56.400 0.116 0.000 0.834 375 E CB 0.107 29.875 29.700 0.113 0.000 0.772 375 E HN 0.357 nan 8.360 nan 0.000 0.479 376 V N 1.412 121.412 119.914 0.143 0.000 2.379 376 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 376 V C 2.207 178.403 176.094 0.169 0.000 1.044 376 V CA 1.280 63.675 62.300 0.159 0.000 1.036 376 V CB -0.312 31.585 31.823 0.123 0.000 0.664 376 V HN 0.259 nan 8.190 nan 0.000 0.453 377 L N -0.293 121.009 121.223 0.132 0.000 2.265 377 L HA -0.130 4.209 4.340 -0.000 0.000 0.215 377 L C 2.137 179.075 176.870 0.113 0.000 1.117 377 L CA 1.394 56.302 54.840 0.114 0.000 0.782 377 L CB -0.384 41.730 42.059 0.092 0.000 0.914 377 L HN 0.412 nan 8.230 nan 0.000 0.441 378 E N -2.168 118.107 120.200 0.125 0.000 2.481 378 E HA 0.009 4.359 4.350 -0.000 0.000 0.198 378 E C 0.421 177.098 176.600 0.129 0.000 1.027 378 E CA -0.245 56.217 56.400 0.104 0.000 0.900 378 E CB 0.280 30.026 29.700 0.077 0.000 0.993 378 E HN 0.326 nan 8.360 nan 0.000 0.482 379 H N 2.613 121.740 119.070 0.096 0.000 2.928 379 H HA -0.009 4.547 4.556 -0.000 0.000 0.338 379 H C -1.476 173.925 175.328 0.122 0.000 1.047 379 H CA -1.081 55.039 56.048 0.120 0.000 1.435 379 H CB 1.257 31.117 29.762 0.164 0.000 1.428 379 H HN -0.048 nan 8.280 nan 0.000 0.590 380 P HA -0.193 nan 4.420 nan 0.000 0.217 380 P C 1.584 179.005 177.300 0.201 0.000 1.148 380 P CA 1.276 64.381 63.100 0.008 0.000 0.828 380 P CB -0.153 31.488 31.700 -0.099 0.000 0.783 381 W N 0.779 122.260 121.300 0.302 0.000 2.418 381 W HA -0.065 4.594 4.660 -0.000 0.000 0.292 381 W C 2.073 178.684 176.519 0.154 0.000 1.213 381 W CA 0.863 58.345 57.345 0.228 0.000 1.283 381 W CB -0.535 29.071 29.460 0.244 0.000 1.119 381 W HN -0.280 nan 8.180 nan 0.000 0.542 382 I N 0.144 120.851 120.570 0.228 0.000 2.252 382 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 382 I C 2.149 178.211 176.117 -0.091 0.000 1.102 382 I CA 1.778 63.069 61.300 -0.016 0.000 1.385 382 I CB -1.692 36.405 38.000 0.161 0.000 1.064 382 I HN -0.055 nan 8.210 nan 0.000 0.414 383 T N 1.187 115.738 114.554 -0.005 0.000 2.821 383 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 383 T C 2.023 176.678 174.700 -0.075 0.000 1.046 383 T CA 1.395 63.479 62.100 -0.026 0.000 1.139 383 T CB -0.134 68.740 68.868 0.009 0.000 0.871 383 T HN 0.432 nan 8.240 nan 0.000 0.454 384 A N 2.190 124.952 122.820 -0.096 0.000 1.898 384 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 384 A C 2.101 179.576 177.584 -0.183 0.000 1.181 384 A CA 1.217 53.186 52.037 -0.114 0.000 0.620 384 A CB -0.284 18.668 19.000 -0.080 0.000 0.819 384 A HN 0.421 nan 8.150 nan 0.000 0.442 385 N N -0.447 118.057 118.700 -0.326 0.000 2.254 385 N HA 0.048 4.788 4.740 -0.000 0.000 0.190 385 N C 0.319 175.655 175.510 -0.291 0.000 1.107 385 N CA 0.305 53.141 53.050 -0.356 0.000 0.869 385 N CB 0.261 38.392 38.487 -0.593 0.000 0.983 385 N HN 0.314 nan 8.380 nan 0.000 0.487 386 S N 0.814 116.370 115.700 -0.239 0.000 2.548 386 S HA 0.116 4.586 4.470 -0.000 0.000 0.277 386 S C 1.303 175.830 174.600 -0.121 0.000 1.315 386 S CA -0.529 57.571 58.200 -0.167 0.000 1.050 386 S CB 0.644 63.778 63.200 -0.110 0.000 0.918 386 S HN 0.333 nan 8.310 nan 0.000 0.497 387 S N 3.788 119.421 115.700 -0.112 0.000 2.593 387 S HA 0.242 4.712 4.470 -0.000 0.000 0.217 387 S C 0.238 174.802 174.600 -0.059 0.000 0.966 387 S CA -0.315 57.833 58.200 -0.087 0.000 0.914 387 S CB -0.711 62.432 63.200 -0.096 0.000 0.776 387 S HN 0.870 nan 8.310 nan 0.000 0.523 388 K N 0.000 120.371 120.400 -0.049 0.000 2.780 388 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 388 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 388 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543