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 1yc4_1_A DATA FIRST_RESID 15 DATA SEQUENCE EEVETFAFQA EIAQLMSLII NTFYSNKEIF LRELISNSSD ALDKIRYETL DATA SEQUENCE TDPSKLDSGK ELHINLIPNK QDRTLTIVDT GIGMTKADLI NNLGTIAKSG DATA SEQUENCE TKAFMEALQA GADISMIGQF GVGFYSAYLV AEKVTVITKH NDDEQYAWES DATA SEQUENCE SAGGSFTVRT DTGEPMGRGT KVILHLKEDQ TEYLEERRIK EIVKKHSQFI DATA SEQUENCE GYPITLFVEK 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.605 176.600 0.008 0.000 1.382 15 E CA 0.000 56.404 56.400 0.006 0.000 0.976 15 E CB 0.000 29.701 29.700 0.002 0.000 0.812 16 E N 2.839 123.048 120.200 0.016 0.000 2.129 16 E HA 0.341 4.693 4.350 0.003 0.000 0.283 16 E C -0.828 175.791 176.600 0.032 0.000 1.080 16 E CA -0.143 56.267 56.400 0.017 0.000 0.867 16 E CB 0.725 30.441 29.700 0.027 0.000 1.056 16 E HN -0.188 nan 8.360 nan 0.000 0.404 17 V N 5.140 125.059 119.914 0.007 0.000 2.459 17 V HA 0.335 4.456 4.120 0.003 0.000 0.295 17 V C -0.112 175.956 176.094 -0.043 0.000 1.029 17 V CA -0.753 61.553 62.300 0.010 0.000 0.874 17 V CB 1.622 33.440 31.823 -0.009 0.000 0.985 17 V HN 0.738 nan 8.190 nan 0.000 0.438 18 E N 2.030 122.210 120.200 -0.033 0.000 2.191 18 E HA 0.594 4.946 4.350 0.003 0.000 0.274 18 E C -0.860 175.524 176.600 -0.360 0.000 0.948 18 E CA -0.548 55.716 56.400 -0.227 0.000 0.802 18 E CB 2.135 31.718 29.700 -0.195 0.000 1.137 18 E HN 0.649 nan 8.360 nan 0.000 0.397 19 T N 2.514 116.707 114.554 -0.602 0.000 2.856 19 T HA 0.558 4.910 4.350 0.003 0.000 0.283 19 T C -0.950 173.172 174.700 -0.963 0.000 1.008 19 T CA -0.526 61.233 62.100 -0.569 0.000 0.997 19 T CB 0.426 69.077 68.868 -0.361 0.000 0.992 19 T HN 0.210 nan 8.240 nan 0.000 0.454 20 F N 0.682 120.145 119.950 -0.812 0.000 2.611 20 F HA 0.748 5.276 4.527 0.003 0.000 0.324 20 F C 0.294 175.580 175.800 -0.857 0.000 1.061 20 F CA -1.316 56.146 58.000 -0.897 0.000 0.954 20 F CB 1.392 39.568 39.000 -1.374 0.000 1.301 20 F HN 0.617 nan 8.300 nan 0.000 0.482 21 A N 1.069 123.722 122.820 -0.278 0.000 2.306 21 A HA 0.713 5.035 4.320 0.003 0.000 0.314 21 A C -1.087 176.515 177.584 0.030 0.000 1.164 21 A CA -0.414 51.548 52.037 -0.124 0.000 0.822 21 A CB 0.162 19.156 19.000 -0.010 0.000 1.130 21 A HN 0.518 nan 8.150 nan 0.000 0.496 22 F N 0.604 120.717 119.950 0.273 0.000 2.450 22 F HA 0.249 4.778 4.527 0.003 0.000 0.339 22 F C 1.278 177.186 175.800 0.180 0.000 1.146 22 F CA 0.568 58.774 58.000 0.344 0.000 1.267 22 F CB 0.760 39.907 39.000 0.245 0.000 1.178 22 F HN 0.731 nan 8.300 nan 0.000 0.585 23 Q N 1.681 121.702 119.800 0.369 0.000 2.428 23 Q HA 0.168 4.510 4.340 0.003 0.000 0.276 23 Q C 1.027 177.122 176.000 0.158 0.000 1.059 23 Q CA 0.232 56.156 55.803 0.202 0.000 0.923 23 Q CB 1.142 29.974 28.738 0.157 0.000 1.283 23 Q HN 0.869 nan 8.270 nan 0.000 0.447 24 A N 3.404 126.280 122.820 0.094 0.000 1.917 24 A HA -0.274 4.048 4.320 0.003 0.000 0.219 24 A C 1.664 179.253 177.584 0.008 0.000 1.182 24 A CA 2.117 54.184 52.037 0.051 0.000 0.633 24 A CB -0.596 18.421 19.000 0.029 0.000 0.819 24 A HN 0.940 nan 8.150 nan 0.000 0.448 25 E N -0.163 120.037 120.200 0.000 0.000 2.110 25 E HA -0.138 4.213 4.350 0.003 0.000 0.193 25 E C 1.861 178.398 176.600 -0.105 0.000 0.988 25 E CA 1.090 57.464 56.400 -0.042 0.000 0.804 25 E CB -0.217 29.470 29.700 -0.021 0.000 0.745 25 E HN 0.573 nan 8.360 nan 0.000 0.458 26 I N 0.672 121.179 120.570 -0.106 0.000 2.202 26 I HA -0.199 3.973 4.170 0.003 0.000 0.242 26 I C 2.251 178.150 176.117 -0.363 0.000 1.091 26 I CA 1.334 62.454 61.300 -0.300 0.000 1.368 26 I CB -1.474 36.403 38.000 -0.205 0.000 1.058 26 I HN 0.067 nan 8.210 nan 0.000 0.410 27 A N 0.256 122.974 122.820 -0.170 0.000 1.940 27 A HA -0.252 4.070 4.320 0.003 0.000 0.219 27 A C 2.265 179.743 177.584 -0.176 0.000 1.176 27 A CA 1.605 53.546 52.037 -0.160 0.000 0.631 27 A CB -0.656 18.369 19.000 0.043 0.000 0.814 27 A HN 0.516 nan 8.150 nan 0.000 0.446 28 Q N -1.210 118.506 119.800 -0.139 0.000 2.079 28 Q HA -0.130 4.211 4.340 0.003 0.000 0.200 28 Q C 2.091 177.982 176.000 -0.182 0.000 0.974 28 Q CA 1.403 57.124 55.803 -0.136 0.000 0.840 28 Q CB -0.320 28.353 28.738 -0.109 0.000 0.898 28 Q HN 0.599 nan 8.270 nan 0.000 0.430 29 L N 0.280 121.368 121.223 -0.225 0.000 2.017 29 L HA -0.156 4.186 4.340 0.003 0.000 0.208 29 L C 2.021 178.748 176.870 -0.238 0.000 1.073 29 L CA 1.816 56.516 54.840 -0.234 0.000 0.745 29 L CB -0.378 41.525 42.059 -0.259 0.000 0.894 29 L HN 0.245 nan 8.230 nan 0.000 0.432 30 M N -1.396 118.004 119.600 -0.335 0.000 2.159 30 M HA -0.197 4.285 4.480 0.003 0.000 0.263 30 M C 2.483 178.635 176.300 -0.247 0.000 1.063 30 M CA 1.883 56.980 55.300 -0.339 0.000 1.110 30 M CB -0.502 31.768 32.600 -0.550 0.000 1.374 30 M HN 0.449 nan 8.290 nan 0.000 0.411 31 S N 0.695 116.269 115.700 -0.210 0.000 2.383 31 S HA -0.120 4.351 4.470 0.003 0.000 0.227 31 S C 1.761 176.282 174.600 -0.131 0.000 1.026 31 S CA 0.950 59.059 58.200 -0.151 0.000 0.981 31 S CB -0.194 62.934 63.200 -0.119 0.000 0.818 31 S HN 0.367 nan 8.310 nan 0.000 0.472 32 L N 1.782 122.921 121.223 -0.139 0.000 2.017 32 L HA 0.113 4.454 4.340 0.003 0.000 0.208 32 L C 2.019 178.823 176.870 -0.110 0.000 1.073 32 L CA 1.695 56.458 54.840 -0.127 0.000 0.745 32 L CB -0.926 41.040 42.059 -0.155 0.000 0.894 32 L HN 0.412 nan 8.230 nan 0.000 0.432 33 I N -0.833 119.677 120.570 -0.100 0.000 2.226 33 I HA -0.306 3.866 4.170 0.003 0.000 0.245 33 I C 2.480 178.577 176.117 -0.033 0.000 1.100 33 I CA 1.567 62.837 61.300 -0.050 0.000 1.374 33 I CB -0.183 37.818 38.000 0.002 0.000 1.057 33 I HN 0.250 nan 8.210 nan 0.000 0.413 34 I N 0.740 121.280 120.570 -0.050 0.000 2.830 34 I HA -0.215 3.957 4.170 0.003 0.000 0.263 34 I C 1.549 177.616 176.117 -0.082 0.000 1.230 34 I CA 1.180 62.465 61.300 -0.024 0.000 1.480 34 I CB -0.131 37.852 38.000 -0.028 0.000 1.095 34 I HN 0.318 nan 8.210 nan 0.000 0.455 35 N N -0.258 118.364 118.700 -0.129 0.000 2.254 35 N HA 0.022 4.764 4.740 0.003 0.000 0.190 35 N C 0.699 176.004 175.510 -0.343 0.000 1.107 35 N CA 0.146 53.067 53.050 -0.215 0.000 0.869 35 N CB 0.298 38.688 38.487 -0.161 0.000 0.983 35 N HN 0.162 nan 8.380 nan 0.000 0.487 36 T N -0.485 113.941 114.554 -0.213 0.000 2.898 36 T HA 0.183 4.535 4.350 0.003 0.000 0.301 36 T C 0.594 175.176 174.700 -0.197 0.000 1.049 36 T CA -0.091 61.918 62.100 -0.151 0.000 1.095 36 T CB 0.373 69.241 68.868 -0.000 0.000 0.976 36 T HN -0.003 nan 8.240 nan 0.000 0.539 37 F N 2.619 122.628 119.950 0.098 0.000 2.660 37 F HA 0.259 4.788 4.527 0.003 0.000 0.302 37 F C 0.481 176.355 175.800 0.123 0.000 1.103 37 F CA -0.813 57.242 58.000 0.091 0.000 1.340 37 F CB -0.209 38.824 39.000 0.055 0.000 1.048 37 F HN 0.623 nan 8.300 nan 0.000 0.551 38 Y N 1.181 121.574 120.300 0.155 0.000 2.954 38 Y HA -0.239 4.313 4.550 0.003 0.000 0.351 38 Y C 1.522 177.502 175.900 0.133 0.000 1.282 38 Y CA 0.039 58.211 58.100 0.120 0.000 1.614 38 Y CB 0.566 39.075 38.460 0.083 0.000 1.183 38 Y HN 0.038 nan 8.280 nan 0.000 0.566 39 S N 3.204 118.702 115.700 -0.337 0.000 2.395 39 S HA -0.151 4.321 4.470 0.003 0.000 0.225 39 S C 0.882 175.372 174.600 -0.182 0.000 1.027 39 S CA 0.908 58.999 58.200 -0.181 0.000 0.965 39 S CB -0.186 62.930 63.200 -0.139 0.000 0.812 39 S HN 0.733 nan 8.310 nan 0.000 0.482 40 N N 2.059 120.480 118.700 -0.465 0.000 3.254 40 N HA 0.102 4.843 4.740 0.003 0.000 0.308 40 N C 0.667 176.291 175.510 0.190 0.000 1.281 40 N CA 0.034 53.019 53.050 -0.108 0.000 1.212 40 N CB -0.156 38.278 38.487 -0.090 0.000 1.478 40 N HN 0.223 nan 8.380 nan 0.000 0.548 41 K N 0.105 120.649 120.400 0.240 0.000 2.362 41 K HA -0.159 4.162 4.320 0.003 0.000 0.200 41 K C 1.265 178.059 176.600 0.324 0.000 1.046 41 K CA 0.931 57.409 56.287 0.318 0.000 0.952 41 K CB 0.160 32.825 32.500 0.276 0.000 0.753 41 K HN 0.653 nan 8.250 nan 0.000 0.466 42 E N 1.762 122.141 120.200 0.298 0.000 2.401 42 E HA -0.190 4.162 4.350 0.003 0.000 0.199 42 E C 1.829 178.416 176.600 -0.021 0.000 1.023 42 E CA 0.877 57.383 56.400 0.176 0.000 0.859 42 E CB -0.719 29.140 29.700 0.265 0.000 0.780 42 E HN 0.540 nan 8.360 nan 0.000 0.523 43 I N -0.130 120.494 120.570 0.089 0.000 2.530 43 I HA -0.210 3.961 4.170 0.003 0.000 0.257 43 I C 2.458 178.500 176.117 -0.125 0.000 1.179 43 I CA 1.061 62.356 61.300 -0.008 0.000 1.440 43 I CB -0.926 37.125 38.000 0.085 0.000 1.087 43 I HN 0.109 nan 8.210 nan 0.000 0.440 44 F N 1.434 121.320 119.950 -0.106 0.000 2.202 44 F HA -0.169 4.359 4.527 0.002 0.000 0.301 44 F C 1.950 177.656 175.800 -0.157 0.000 1.082 44 F CA 1.284 59.188 58.000 -0.159 0.000 1.313 44 F CB -0.868 38.000 39.000 -0.220 0.000 1.024 44 F HN 0.116 nan 8.300 nan 0.000 0.495 45 L N 1.099 121.477 121.223 -1.408 0.000 2.109 45 L HA 0.021 4.363 4.340 0.003 0.000 0.207 45 L C 2.760 179.342 176.870 -0.480 0.000 1.086 45 L CA 1.500 55.729 54.840 -1.018 0.000 0.760 45 L CB -1.028 40.445 42.059 -0.976 0.000 0.910 45 L HN 0.287 nan 8.230 nan 0.000 0.437 46 R N -0.589 119.608 120.500 -0.505 0.000 2.083 46 R HA -0.168 4.173 4.340 0.003 0.000 0.237 46 R C 1.995 178.085 176.300 -0.350 0.000 1.137 46 R CA 1.620 57.352 56.100 -0.614 0.000 0.951 46 R CB -0.102 29.683 30.300 -0.859 0.000 0.851 46 R HN 0.364 nan 8.270 nan 0.000 0.434 47 E N 0.793 120.837 120.200 -0.260 0.000 2.077 47 E HA -0.180 4.172 4.350 0.003 0.000 0.193 47 E C 2.153 178.693 176.600 -0.099 0.000 0.989 47 E CA 1.065 57.375 56.400 -0.150 0.000 0.800 47 E CB -0.231 29.410 29.700 -0.097 0.000 0.746 47 E HN 0.437 nan 8.360 nan 0.000 0.452 48 L N 0.352 121.520 121.223 -0.092 0.000 2.093 48 L HA -0.091 4.251 4.340 0.003 0.000 0.208 48 L C 2.561 179.404 176.870 -0.045 0.000 1.085 48 L CA 0.707 55.531 54.840 -0.028 0.000 0.755 48 L CB -0.343 41.724 42.059 0.012 0.000 0.904 48 L HN 0.072 nan 8.230 nan 0.000 0.435 49 I N -0.790 119.733 120.570 -0.078 0.000 2.315 49 I HA -0.290 3.882 4.170 0.003 0.000 0.248 49 I C 2.856 178.955 176.117 -0.029 0.000 1.117 49 I CA 1.302 62.579 61.300 -0.039 0.000 1.404 49 I CB -0.178 37.800 38.000 -0.036 0.000 1.071 49 I HN 0.240 nan 8.210 nan 0.000 0.419 50 S N 1.155 116.816 115.700 -0.065 0.000 2.368 50 S HA -0.204 4.268 4.470 0.003 0.000 0.225 50 S C 1.880 176.461 174.600 -0.033 0.000 1.030 50 S CA 1.808 59.981 58.200 -0.046 0.000 0.999 50 S CB -0.278 62.870 63.200 -0.087 0.000 0.844 50 S HN 0.388 nan 8.310 nan 0.000 0.459 51 N N 1.351 120.023 118.700 -0.045 0.000 2.084 51 N HA -0.008 4.734 4.740 0.003 0.000 0.190 51 N C 2.003 177.476 175.510 -0.062 0.000 1.030 51 N CA 1.542 54.560 53.050 -0.053 0.000 0.849 51 N CB -0.921 37.533 38.487 -0.055 0.000 1.012 51 N HN 0.378 nan 8.380 nan 0.000 0.423 52 S N -0.070 115.595 115.700 -0.058 0.000 2.359 52 S HA -0.153 4.319 4.470 0.003 0.000 0.224 52 S C 2.085 176.618 174.600 -0.112 0.000 1.035 52 S CA 1.386 59.536 58.200 -0.083 0.000 1.018 52 S CB -0.511 62.655 63.200 -0.057 0.000 0.876 52 S HN 0.436 nan 8.310 nan 0.000 0.448 53 S N 1.232 116.905 115.700 -0.045 0.000 2.370 53 S HA -0.178 4.294 4.470 0.003 0.000 0.226 53 S C 1.487 176.095 174.600 0.013 0.000 1.033 53 S CA 1.555 59.764 58.200 0.015 0.000 1.011 53 S CB -0.581 62.711 63.200 0.154 0.000 0.852 53 S HN 0.394 nan 8.310 nan 0.000 0.457 54 D N 1.337 121.741 120.400 0.008 0.000 2.117 54 D HA 0.009 4.651 4.640 0.003 0.000 0.197 54 D C 2.203 178.494 176.300 -0.015 0.000 0.987 54 D CA 1.346 55.356 54.000 0.017 0.000 0.829 54 D CB -0.662 40.136 40.800 -0.004 0.000 0.961 54 D HN 0.508 nan 8.370 nan 0.000 0.460 55 A N 0.295 123.073 122.820 -0.069 0.000 1.969 55 A HA -0.074 4.247 4.320 0.003 0.000 0.218 55 A C 2.336 179.842 177.584 -0.129 0.000 1.169 55 A CA 0.734 52.718 52.037 -0.088 0.000 0.635 55 A CB -0.598 18.337 19.000 -0.108 0.000 0.810 55 A HN 0.198 nan 8.150 nan 0.000 0.445 56 L N -0.671 120.407 121.223 -0.241 0.000 2.072 56 L HA -0.150 4.192 4.340 0.003 0.000 0.205 56 L C 2.068 178.838 176.870 -0.167 0.000 1.079 56 L CA 1.206 55.796 54.840 -0.417 0.000 0.752 56 L CB -0.565 40.829 42.059 -1.107 0.000 0.906 56 L HN 0.253 nan 8.230 nan 0.000 0.436 57 D N 0.433 120.834 120.400 0.003 0.000 2.104 57 D HA -0.188 4.454 4.640 0.003 0.000 0.194 57 D C 2.179 178.611 176.300 0.220 0.000 0.994 57 D CA 1.268 55.378 54.000 0.185 0.000 0.830 57 D CB -0.053 40.891 40.800 0.241 0.000 0.959 57 D HN 0.245 nan 8.370 nan 0.000 0.452 58 K N -0.034 120.451 120.400 0.141 0.000 2.009 58 K HA -0.154 4.168 4.320 0.003 0.000 0.210 58 K C 2.135 178.797 176.600 0.102 0.000 1.049 58 K CA 0.733 57.099 56.287 0.132 0.000 0.929 58 K CB -0.205 32.322 32.500 0.044 0.000 0.714 58 K HN 0.076 nan 8.250 nan 0.000 0.440 59 I N 1.405 121.983 120.570 0.014 0.000 2.315 59 I HA -0.196 3.976 4.170 0.003 0.000 0.248 59 I C 2.310 178.435 176.117 0.012 0.000 1.117 59 I CA 1.237 62.526 61.300 -0.020 0.000 1.404 59 I CB -0.207 37.741 38.000 -0.087 0.000 1.071 59 I HN 0.043 nan 8.210 nan 0.000 0.419 60 R N -0.984 119.525 120.500 0.015 0.000 2.081 60 R HA -0.234 4.108 4.340 0.003 0.000 0.235 60 R C 2.386 178.680 176.300 -0.010 0.000 1.131 60 R CA 1.876 57.974 56.100 -0.003 0.000 0.960 60 R CB -0.553 29.752 30.300 0.009 0.000 0.856 60 R HN 0.395 nan 8.270 nan 0.000 0.436 61 Y N 0.912 121.222 120.300 0.016 0.000 2.089 61 Y HA -0.218 4.333 4.550 0.003 0.000 0.282 61 Y C 2.376 178.277 175.900 0.002 0.000 1.139 61 Y CA 1.928 60.035 58.100 0.012 0.000 1.123 61 Y CB -0.014 38.452 38.460 0.010 0.000 0.980 61 Y HN 0.190 nan 8.280 nan 0.000 0.493 62 E N -0.855 119.466 120.200 0.203 0.000 2.171 62 E HA -0.239 4.113 4.350 0.003 0.000 0.197 62 E C 1.984 178.621 176.600 0.061 0.000 0.997 62 E CA 1.747 58.208 56.400 0.101 0.000 0.810 62 E CB -0.323 29.409 29.700 0.054 0.000 0.738 62 E HN 0.549 nan 8.360 nan 0.000 0.467 63 T N -1.253 113.327 114.554 0.042 0.000 3.118 63 T HA 0.024 4.376 4.350 0.003 0.000 0.260 63 T C 1.744 176.456 174.700 0.019 0.000 1.139 63 T CA 0.183 62.293 62.100 0.017 0.000 1.085 63 T CB -0.144 68.724 68.868 -0.001 0.000 0.934 63 T HN 0.077 nan 8.240 nan 0.000 0.518 64 L N 1.540 122.785 121.223 0.038 0.000 2.395 64 L HA 0.078 4.419 4.340 0.003 0.000 0.218 64 L C 2.667 179.559 176.870 0.036 0.000 1.130 64 L CA 1.383 56.242 54.840 0.032 0.000 0.826 64 L CB -0.455 41.636 42.059 0.054 0.000 0.941 64 L HN 0.560 nan 8.230 nan 0.000 0.451 65 T N -6.673 107.906 114.554 0.041 0.000 2.958 65 T HA 0.091 4.443 4.350 0.003 0.000 0.256 65 T C 0.328 175.041 174.700 0.023 0.000 0.983 65 T CA -0.264 61.855 62.100 0.032 0.000 0.924 65 T CB 0.472 69.362 68.868 0.037 0.000 1.136 65 T HN -0.047 nan 8.240 nan 0.000 0.506 66 D N 1.745 122.159 120.400 0.022 0.000 2.363 66 D HA 0.393 5.034 4.640 0.003 0.000 0.258 66 D C -2.366 173.939 176.300 0.008 0.000 1.259 66 D CA -2.261 51.748 54.000 0.014 0.000 0.921 66 D CB 1.871 42.680 40.800 0.016 0.000 1.201 66 D HN -0.106 nan 8.370 nan 0.000 0.524 67 P HA -0.161 nan 4.420 nan 0.000 0.217 67 P C 1.439 178.737 177.300 -0.003 0.000 1.148 67 P CA 1.145 64.245 63.100 0.001 0.000 0.828 67 P CB 0.223 31.924 31.700 0.002 0.000 0.783 68 S N -0.785 114.914 115.700 -0.002 0.000 2.442 68 S HA -0.150 4.322 4.470 0.003 0.000 0.236 68 S C 1.801 176.394 174.600 -0.012 0.000 1.007 68 S CA 0.863 59.060 58.200 -0.004 0.000 0.965 68 S CB -0.890 62.310 63.200 -0.000 0.000 0.773 68 S HN 0.075 nan 8.310 nan 0.000 0.504 69 K N 1.396 121.788 120.400 -0.014 0.000 2.218 69 K HA 0.023 4.344 4.320 0.003 0.000 0.205 69 K C 1.504 178.080 176.600 -0.041 0.000 1.046 69 K CA 0.963 57.232 56.287 -0.030 0.000 0.933 69 K CB -0.570 31.915 32.500 -0.026 0.000 0.728 69 K HN 0.521 nan 8.250 nan 0.000 0.454 70 L N 0.966 122.171 121.223 -0.029 0.000 2.653 70 L HA 0.029 4.370 4.340 0.003 0.000 0.232 70 L C 0.892 177.748 176.870 -0.024 0.000 1.169 70 L CA -0.215 54.606 54.840 -0.032 0.000 0.951 70 L CB -0.059 41.986 42.059 -0.024 0.000 1.181 70 L HN -0.081 nan 8.230 nan 0.000 0.460 71 D N 0.317 120.705 120.400 -0.020 0.000 2.218 71 D HA -0.139 4.502 4.640 0.003 0.000 0.204 71 D C 2.109 178.400 176.300 -0.016 0.000 0.976 71 D CA 1.500 55.492 54.000 -0.013 0.000 0.853 71 D CB 0.127 40.922 40.800 -0.009 0.000 0.939 71 D HN 0.356 nan 8.370 nan 0.000 0.481 72 S N -0.668 115.016 115.700 -0.026 0.000 2.603 72 S HA 0.357 4.829 4.470 0.003 0.000 0.220 72 S C 1.016 175.598 174.600 -0.030 0.000 0.967 72 S CA 0.127 58.310 58.200 -0.028 0.000 0.920 72 S CB 0.486 63.661 63.200 -0.041 0.000 0.773 72 S HN 0.275 nan 8.310 nan 0.000 0.529 73 G N 0.636 109.420 108.800 -0.027 0.000 2.220 73 G HA2 0.168 4.130 3.960 0.003 0.000 0.232 73 G HA3 0.168 4.130 3.960 0.003 0.000 0.232 73 G C -0.281 174.602 174.900 -0.027 0.000 1.680 73 G CA -0.901 44.186 45.100 -0.023 0.000 0.922 73 G HN 0.075 nan 8.290 nan 0.000 0.723 74 K N -0.048 120.348 120.400 -0.006 0.000 2.323 74 K HA 0.096 4.418 4.320 0.003 0.000 0.197 74 K C 0.441 177.044 176.600 0.004 0.000 1.043 74 K CA 0.417 56.703 56.287 -0.002 0.000 0.997 74 K CB 0.289 32.795 32.500 0.011 0.000 0.807 74 K HN 0.518 nan 8.250 nan 0.000 0.497 75 E N 1.375 121.587 120.200 0.019 0.000 2.344 75 E HA 0.120 4.472 4.350 0.003 0.000 0.270 75 E C -0.689 175.851 176.600 -0.100 0.000 1.021 75 E CA 0.260 56.693 56.400 0.056 0.000 0.887 75 E CB 0.557 30.387 29.700 0.216 0.000 0.997 75 E HN 0.073 nan 8.360 nan 0.000 0.429 76 L N 5.608 126.812 121.223 -0.032 0.000 2.324 76 L HA 0.457 4.799 4.340 0.003 0.000 0.274 76 L C -0.195 176.656 176.870 -0.031 0.000 1.012 76 L CA -0.558 54.208 54.840 -0.123 0.000 0.859 76 L CB 0.127 42.208 42.059 0.036 0.000 1.224 76 L HN 0.690 nan 8.230 nan 0.000 0.429 77 H N 2.709 121.768 119.070 -0.018 0.000 2.948 77 H HA 0.601 5.159 4.556 0.003 0.000 0.315 77 H C -1.522 173.809 175.328 0.005 0.000 1.360 77 H CA -1.029 55.045 56.048 0.043 0.000 1.125 77 H CB 2.123 31.934 29.762 0.082 0.000 1.844 77 H HN 0.292 nan 8.280 nan 0.000 0.529 78 I N 1.935 122.683 120.570 0.296 0.000 2.466 78 I HA 0.244 4.415 4.170 0.003 0.000 0.289 78 I C -0.982 175.279 176.117 0.240 0.000 1.026 78 I CA -0.753 60.667 61.300 0.200 0.000 1.078 78 I CB 1.823 39.896 38.000 0.121 0.000 1.249 78 I HN 0.373 nan 8.210 nan 0.000 0.429 79 N N 7.039 125.876 118.700 0.228 0.000 2.314 79 N HA 0.629 5.371 4.740 0.003 0.000 0.304 79 N C -1.100 174.510 175.510 0.168 0.000 1.073 79 N CA -0.513 52.684 53.050 0.245 0.000 0.822 79 N CB 2.680 41.286 38.487 0.198 0.000 1.280 79 N HN 0.426 nan 8.380 nan 0.000 0.489 80 L N 2.449 123.810 121.223 0.230 0.000 2.305 80 L HA 0.599 4.940 4.340 0.003 0.000 0.284 80 L C -0.343 176.645 176.870 0.196 0.000 1.013 80 L CA -0.564 54.375 54.840 0.166 0.000 0.819 80 L CB 1.140 43.290 42.059 0.151 0.000 1.227 80 L HN 0.364 nan 8.230 nan 0.000 0.417 81 I N 5.119 125.749 120.570 0.099 0.000 2.495 81 I HA 0.304 4.476 4.170 0.003 0.000 0.277 81 I C -2.345 173.812 176.117 0.066 0.000 1.045 81 I CA -1.714 59.629 61.300 0.071 0.000 1.135 81 I CB 1.787 39.742 38.000 -0.075 0.000 1.241 81 I HN 0.318 nan 8.210 nan 0.000 0.469 82 P HA 0.158 nan 4.420 nan 0.000 0.279 82 P C -1.061 176.275 177.300 0.061 0.000 1.239 82 P CA -0.371 62.779 63.100 0.084 0.000 0.789 82 P CB 1.134 32.895 31.700 0.103 0.000 0.933 83 N N 1.802 120.528 118.700 0.044 0.000 2.648 83 N HA 0.121 4.863 4.740 0.003 0.000 0.261 83 N C 0.833 176.364 175.510 0.035 0.000 1.138 83 N CA -0.510 52.560 53.050 0.034 0.000 0.804 83 N CB 0.720 39.217 38.487 0.017 0.000 1.237 83 N HN 0.078 nan 8.380 nan 0.000 0.532 84 K N 1.038 121.461 120.400 0.039 0.000 2.097 84 K HA -0.188 4.134 4.320 0.003 0.000 0.206 84 K C 1.243 177.863 176.600 0.034 0.000 1.049 84 K CA 1.545 57.854 56.287 0.037 0.000 0.933 84 K CB 0.153 32.674 32.500 0.034 0.000 0.717 84 K HN 0.546 nan 8.250 nan 0.000 0.442 85 Q N 0.880 120.699 119.800 0.032 0.000 2.084 85 Q HA -0.148 4.193 4.340 0.003 0.000 0.202 85 Q C 1.190 177.211 176.000 0.035 0.000 0.978 85 Q CA 1.519 57.341 55.803 0.031 0.000 0.844 85 Q CB -0.071 28.684 28.738 0.028 0.000 0.898 85 Q HN 0.247 nan 8.270 nan 0.000 0.426 86 D N -0.601 119.821 120.400 0.037 0.000 2.350 86 D HA 0.057 4.699 4.640 0.003 0.000 0.213 86 D C -0.195 176.137 176.300 0.053 0.000 1.031 86 D CA 0.053 54.082 54.000 0.047 0.000 0.861 86 D CB 0.170 40.996 40.800 0.043 0.000 0.926 86 D HN 0.134 nan 8.370 nan 0.000 0.520 87 R N 0.868 121.393 120.500 0.041 0.000 3.336 87 R HA -0.166 4.176 4.340 0.003 0.000 0.260 87 R C -1.044 175.269 176.300 0.022 0.000 1.032 87 R CA 0.956 57.080 56.100 0.041 0.000 0.693 87 R CB -2.242 28.089 30.300 0.052 0.000 1.134 87 R HN 0.322 nan 8.270 nan 0.000 0.433 88 T N -1.727 112.824 114.554 -0.005 0.000 2.900 88 T HA 0.625 4.977 4.350 0.003 0.000 0.295 88 T C -0.523 174.159 174.700 -0.030 0.000 1.044 88 T CA -1.124 60.931 62.100 -0.074 0.000 0.995 88 T CB 2.246 71.017 68.868 -0.161 0.000 1.072 88 T HN 0.184 nan 8.240 nan 0.000 0.473 89 L N 1.954 123.156 121.223 -0.035 0.000 2.333 89 L HA 0.736 5.078 4.340 0.003 0.000 0.280 89 L C -0.569 176.303 176.870 0.003 0.000 1.004 89 L CA 0.019 54.879 54.840 0.034 0.000 0.820 89 L CB 1.940 44.067 42.059 0.113 0.000 1.247 89 L HN 0.938 nan 8.230 nan 0.000 0.416 90 T N 6.130 120.691 114.554 0.012 0.000 2.797 90 T HA 0.650 5.002 4.350 0.003 0.000 0.279 90 T C -0.610 174.107 174.700 0.027 0.000 0.991 90 T CA -0.060 62.038 62.100 -0.003 0.000 0.979 90 T CB 0.988 69.836 68.868 -0.033 0.000 0.943 90 T HN 0.347 nan 8.240 nan 0.000 0.444 91 I N 3.538 124.128 120.570 0.034 0.000 2.382 91 I HA 0.422 4.593 4.170 0.003 0.000 0.286 91 I C -0.387 175.743 176.117 0.023 0.000 1.002 91 I CA -0.524 60.801 61.300 0.043 0.000 1.135 91 I CB 1.554 39.585 38.000 0.051 0.000 1.288 91 I HN 0.311 nan 8.210 nan 0.000 0.448 92 V N 5.529 125.458 119.914 0.025 0.000 2.555 92 V HA 0.664 4.786 4.120 0.003 0.000 0.302 92 V C -0.668 175.440 176.094 0.023 0.000 1.038 92 V CA -0.564 61.743 62.300 0.013 0.000 0.887 92 V CB 2.011 33.837 31.823 0.004 0.000 0.991 92 V HN 0.873 nan 8.190 nan 0.000 0.434 93 D N 0.792 121.175 120.400 -0.029 0.000 2.552 93 D HA 0.513 5.154 4.640 0.003 0.000 0.239 93 D C -0.017 176.192 176.300 -0.151 0.000 1.139 93 D CA -0.424 53.524 54.000 -0.086 0.000 0.914 93 D CB 1.945 42.678 40.800 -0.110 0.000 1.461 93 D HN 0.502 nan 8.370 nan 0.000 0.462 94 T N -1.877 112.515 114.554 -0.270 0.000 3.268 94 T HA 0.549 4.901 4.350 0.003 0.000 0.258 94 T C 0.889 175.448 174.700 -0.236 0.000 0.966 94 T CA -0.519 61.421 62.100 -0.265 0.000 0.952 94 T CB -0.241 68.386 68.868 -0.402 0.000 1.132 94 T HN 0.554 nan 8.240 nan 0.000 0.536 95 G N 0.825 109.500 108.800 -0.209 0.000 2.486 95 G HA2 0.423 4.385 3.960 0.003 0.000 0.272 95 G HA3 0.423 4.385 3.960 0.003 0.000 0.272 95 G C 0.853 175.663 174.900 -0.152 0.000 1.426 95 G CA -0.743 44.240 45.100 -0.194 0.000 1.058 95 G HN 0.435 nan 8.290 nan 0.000 0.531 96 I N -0.226 120.268 120.570 -0.127 0.000 2.614 96 I HA 0.141 4.313 4.170 0.003 0.000 0.258 96 I C 1.416 177.454 176.117 -0.131 0.000 1.189 96 I CA 1.487 62.701 61.300 -0.144 0.000 1.462 96 I CB -0.505 37.443 38.000 -0.086 0.000 1.092 96 I HN 0.939 nan 8.210 nan 0.000 0.442 97 G N 0.891 109.660 108.800 -0.051 0.000 2.796 97 G HA2 -0.252 3.710 3.960 0.003 0.000 0.571 97 G HA3 -0.252 3.710 3.960 0.003 0.000 0.571 97 G C -0.526 174.451 174.900 0.127 0.000 1.370 97 G CA -0.294 44.814 45.100 0.014 0.000 0.856 97 G HN 0.212 nan 8.290 nan 0.000 0.538 98 M N 1.079 120.736 119.600 0.095 0.000 2.393 98 M HA 0.466 4.947 4.480 0.003 0.000 0.299 98 M C 0.847 177.142 176.300 -0.008 0.000 1.103 98 M CA -0.423 54.886 55.300 0.016 0.000 0.910 98 M CB 2.511 35.052 32.600 -0.099 0.000 1.659 98 M HN 1.059 nan 8.290 nan 0.000 0.445 99 T N -1.627 112.821 114.554 -0.177 0.000 2.754 99 T HA 0.238 4.589 4.350 0.003 0.000 0.286 99 T C 0.995 175.570 174.700 -0.207 0.000 0.997 99 T CA -0.570 61.428 62.100 -0.170 0.000 0.982 99 T CB 1.184 69.885 68.868 -0.279 0.000 1.027 99 T HN 0.813 nan 8.240 nan 0.000 0.529 100 K N 0.211 120.411 120.400 -0.333 0.000 2.063 100 K HA -0.145 4.176 4.320 0.003 0.000 0.208 100 K C 2.461 178.861 176.600 -0.333 0.000 1.048 100 K CA 1.403 57.339 56.287 -0.584 0.000 0.928 100 K CB -0.884 31.133 32.500 -0.804 0.000 0.713 100 K HN 0.712 nan 8.250 nan 0.000 0.442 101 A N 1.500 124.175 122.820 -0.241 0.000 1.902 101 A HA -0.189 4.133 4.320 0.003 0.000 0.217 101 A C 1.680 179.157 177.584 -0.177 0.000 1.181 101 A CA 1.990 53.919 52.037 -0.180 0.000 0.623 101 A CB -0.546 18.373 19.000 -0.134 0.000 0.818 101 A HN 0.395 nan 8.150 nan 0.000 0.443 102 D N -0.446 119.841 120.400 -0.189 0.000 2.144 102 D HA -0.121 4.521 4.640 0.003 0.000 0.199 102 D C 1.819 177.992 176.300 -0.211 0.000 0.984 102 D CA 1.076 54.968 54.000 -0.180 0.000 0.834 102 D CB -0.384 40.308 40.800 -0.179 0.000 0.955 102 D HN 0.318 nan 8.370 nan 0.000 0.465 103 L N 0.874 121.959 121.223 -0.230 0.000 2.017 103 L HA -0.091 4.250 4.340 0.003 0.000 0.208 103 L C 2.201 178.897 176.870 -0.289 0.000 1.073 103 L CA 1.315 55.987 54.840 -0.280 0.000 0.745 103 L CB -0.536 41.405 42.059 -0.197 0.000 0.894 103 L HN -0.015 nan 8.230 nan 0.000 0.432 104 I N -0.577 119.859 120.570 -0.223 0.000 2.226 104 I HA -0.294 3.877 4.170 0.003 0.000 0.245 104 I C 2.239 178.272 176.117 -0.139 0.000 1.100 104 I CA 1.569 62.748 61.300 -0.201 0.000 1.374 104 I CB -0.430 37.362 38.000 -0.347 0.000 1.057 104 I HN 0.398 nan 8.210 nan 0.000 0.413 105 N N 1.034 119.654 118.700 -0.132 0.000 2.135 105 N HA -0.162 4.580 4.740 0.003 0.000 0.186 105 N C 1.639 177.104 175.510 -0.076 0.000 1.027 105 N CA 1.484 54.490 53.050 -0.074 0.000 0.849 105 N CB -0.077 38.366 38.487 -0.074 0.000 1.002 105 N HN 0.129 nan 8.380 nan 0.000 0.425 106 N N 0.054 118.667 118.700 -0.145 0.000 2.084 106 N HA -0.061 4.681 4.740 0.003 0.000 0.190 106 N C 1.366 176.775 175.510 -0.168 0.000 1.030 106 N CA 0.995 53.947 53.050 -0.164 0.000 0.849 106 N CB -0.217 38.114 38.487 -0.261 0.000 1.012 106 N HN 0.344 nan 8.380 nan 0.000 0.423 107 L N -1.365 119.675 121.223 -0.304 0.000 2.513 107 L HA 0.252 4.594 4.340 0.003 0.000 0.222 107 L C 1.889 178.829 176.870 0.118 0.000 1.096 107 L CA 0.417 55.089 54.840 -0.279 0.000 0.857 107 L CB -0.063 41.414 42.059 -0.970 0.000 1.026 107 L HN 0.141 nan 8.230 nan 0.000 0.469 108 G N -0.277 108.506 108.800 -0.028 0.000 2.887 108 G HA2 0.046 4.007 3.960 0.003 0.000 0.211 108 G HA3 0.046 4.007 3.960 0.003 0.000 0.211 108 G C 0.645 175.758 174.900 0.356 0.000 1.152 108 G CA 0.716 45.952 45.100 0.225 0.000 0.769 108 G HN 0.345 nan 8.290 nan 0.000 0.541 109 T N -3.126 111.558 114.554 0.216 0.000 2.887 109 T HA 0.497 4.849 4.350 0.003 0.000 0.292 109 T C 1.174 175.952 174.700 0.131 0.000 1.087 109 T CA -0.712 61.488 62.100 0.166 0.000 1.009 109 T CB 1.623 70.554 68.868 0.106 0.000 1.203 109 T HN -0.149 nan 8.240 nan 0.000 0.518 110 I N 1.334 121.962 120.570 0.097 0.000 2.286 110 I HA 0.040 4.211 4.170 0.003 0.000 0.248 110 I C 2.454 178.616 176.117 0.074 0.000 1.115 110 I CA 1.287 62.635 61.300 0.081 0.000 1.392 110 I CB -1.110 36.928 38.000 0.063 0.000 1.065 110 I HN 1.070 nan 8.210 nan 0.000 0.418 111 A N 1.339 124.193 122.820 0.057 0.000 5.318 111 A HA -0.414 3.908 4.320 0.003 0.000 0.329 111 A C 1.589 179.190 177.584 0.029 0.000 1.789 111 A CA 2.300 54.357 52.037 0.034 0.000 0.711 111 A CB -1.359 17.652 19.000 0.019 0.000 1.398 111 A HN 0.415 nan 8.150 nan 0.000 0.392 112 K N 0.993 121.405 120.400 0.020 0.000 2.487 112 K HA 0.155 4.477 4.320 0.003 0.000 0.192 112 K C 1.045 177.662 176.600 0.028 0.000 1.027 112 K CA 0.711 57.006 56.287 0.014 0.000 1.054 112 K CB -0.143 32.354 32.500 -0.005 0.000 0.824 112 K HN 0.808 nan 8.250 nan 0.000 0.510 113 S N -0.435 115.297 115.700 0.053 0.000 2.655 113 S HA 0.274 4.746 4.470 0.003 0.000 0.265 113 S C 0.853 175.512 174.600 0.098 0.000 1.240 113 S CA -0.622 57.626 58.200 0.079 0.000 0.986 113 S CB 1.477 64.747 63.200 0.116 0.000 0.985 113 S HN 0.170 nan 8.310 nan 0.000 0.562 114 G N 0.160 109.050 108.800 0.150 0.000 4.294 114 G HA2 0.348 4.309 3.960 0.003 0.000 0.301 114 G HA3 0.348 4.309 3.960 0.003 0.000 0.301 114 G C 0.591 175.665 174.900 0.291 0.000 1.321 114 G CA -0.368 44.859 45.100 0.211 0.000 1.190 114 G HN 0.720 nan 8.290 nan 0.000 0.600 115 T N 0.668 115.338 114.554 0.194 0.000 2.684 115 T HA -0.156 4.196 4.350 0.003 0.000 0.267 115 T C 2.411 177.187 174.700 0.127 0.000 1.036 115 T CA 1.285 63.489 62.100 0.173 0.000 1.148 115 T CB -0.011 68.908 68.868 0.085 0.000 0.863 115 T HN 0.389 nan 8.240 nan 0.000 0.436 116 K N 1.146 121.603 120.400 0.096 0.000 2.026 116 K HA 0.008 4.329 4.320 0.003 0.000 0.208 116 K C 2.755 179.398 176.600 0.072 0.000 1.048 116 K CA 1.215 57.533 56.287 0.053 0.000 0.929 116 K CB -0.395 32.133 32.500 0.047 0.000 0.713 116 K HN 0.290 nan 8.250 nan 0.000 0.439 117 A N 1.468 124.384 122.820 0.160 0.000 1.892 117 A HA -0.229 4.093 4.320 0.003 0.000 0.218 117 A C 2.039 179.718 177.584 0.158 0.000 1.188 117 A CA 1.588 53.763 52.037 0.230 0.000 0.631 117 A CB -0.816 18.411 19.000 0.377 0.000 0.822 117 A HN 0.378 nan 8.150 nan 0.000 0.447 118 F N 0.097 119.930 119.950 -0.195 0.000 2.095 118 F HA -0.174 4.354 4.527 0.003 0.000 0.298 118 F C 2.217 177.760 175.800 -0.429 0.000 1.104 118 F CA 1.841 59.351 58.000 -0.817 0.000 1.232 118 F CB -0.362 38.157 39.000 -0.802 0.000 0.987 118 F HN 0.114 nan 8.300 nan 0.000 0.475 119 M N 0.245 119.629 119.600 -0.359 0.000 2.279 119 M HA -0.166 4.316 4.480 0.003 0.000 0.264 119 M C 1.945 178.071 176.300 -0.290 0.000 1.062 119 M CA 1.432 56.474 55.300 -0.430 0.000 1.099 119 M CB -1.095 31.356 32.600 -0.249 0.000 1.394 119 M HN 0.309 nan 8.290 nan 0.000 0.426 120 E N 0.112 120.213 120.200 -0.165 0.000 2.072 120 E HA -0.062 4.290 4.350 0.003 0.000 0.190 120 E C 2.089 178.628 176.600 -0.102 0.000 0.982 120 E CA 1.135 57.478 56.400 -0.095 0.000 0.803 120 E CB -0.152 29.535 29.700 -0.021 0.000 0.755 120 E HN 0.479 nan 8.360 nan 0.000 0.453 121 A N 1.239 123.997 122.820 -0.104 0.000 1.972 121 A HA -0.150 4.171 4.320 0.003 0.000 0.219 121 A C 2.095 179.589 177.584 -0.150 0.000 1.169 121 A CA 0.893 52.892 52.037 -0.064 0.000 0.635 121 A CB -0.341 18.673 19.000 0.023 0.000 0.810 121 A HN 0.100 nan 8.150 nan 0.000 0.446 122 L N -0.365 120.653 121.223 -0.342 0.000 2.017 122 L HA -0.139 4.203 4.340 0.003 0.000 0.208 122 L C 2.345 179.095 176.870 -0.200 0.000 1.073 122 L CA 1.695 56.319 54.840 -0.361 0.000 0.745 122 L CB -0.997 40.691 42.059 -0.617 0.000 0.894 122 L HN 0.391 nan 8.230 nan 0.000 0.432 123 Q N -1.051 118.639 119.800 -0.182 0.000 2.541 123 Q HA 0.061 4.402 4.340 0.003 0.000 0.215 123 Q C 1.220 177.181 176.000 -0.065 0.000 0.977 123 Q CA 0.920 56.656 55.803 -0.110 0.000 0.934 123 Q CB -0.120 28.557 28.738 -0.101 0.000 0.988 123 Q HN 0.494 nan 8.270 nan 0.000 0.521 124 A N -0.919 121.866 122.820 -0.058 0.000 2.594 124 A HA 0.494 4.816 4.320 0.003 0.000 0.287 124 A C 1.029 178.610 177.584 -0.004 0.000 1.227 124 A CA 0.292 52.317 52.037 -0.020 0.000 0.952 124 A CB 0.119 19.117 19.000 -0.003 0.000 1.161 124 A HN 0.239 nan 8.150 nan 0.000 0.524 125 G N -1.059 107.734 108.800 -0.013 0.000 2.160 125 G HA2 0.128 4.090 3.960 0.003 0.000 0.244 125 G HA3 0.128 4.090 3.960 0.003 0.000 0.244 125 G C 0.327 175.245 174.900 0.031 0.000 1.022 125 G CA 0.329 45.436 45.100 0.011 0.000 0.741 125 G HN 1.694 nan 8.290 nan 0.000 0.508 126 A N -0.440 122.391 122.820 0.019 0.000 2.306 126 A HA 0.671 4.993 4.320 0.003 0.000 0.314 126 A C 0.145 177.773 177.584 0.073 0.000 1.164 126 A CA -0.053 52.022 52.037 0.063 0.000 0.822 126 A CB 0.754 19.804 19.000 0.084 0.000 1.130 126 A HN 0.347 nan 8.150 nan 0.000 0.496 127 D N 1.089 121.565 120.400 0.127 0.000 2.424 127 D HA 0.159 4.800 4.640 0.003 0.000 0.244 127 D C 1.146 177.515 176.300 0.116 0.000 1.134 127 D CA 0.226 54.324 54.000 0.162 0.000 0.881 127 D CB 0.425 41.346 40.800 0.201 0.000 1.191 127 D HN 0.402 nan 8.370 nan 0.000 0.445 128 I N 1.638 122.155 120.570 -0.088 0.000 2.454 128 I HA -0.255 3.917 4.170 0.003 0.000 0.254 128 I C 2.064 178.139 176.117 -0.070 0.000 1.156 128 I CA 0.785 61.983 61.300 -0.169 0.000 1.433 128 I CB -0.188 37.339 38.000 -0.789 0.000 1.082 128 I HN 0.421 nan 8.210 nan 0.000 0.432 129 S N 0.327 116.037 115.700 0.017 0.000 2.493 129 S HA -0.162 4.309 4.470 0.003 0.000 0.243 129 S C 1.834 176.453 174.600 0.030 0.000 0.991 129 S CA 0.863 59.113 58.200 0.083 0.000 0.957 129 S CB -0.372 62.936 63.200 0.180 0.000 0.756 129 S HN 0.451 nan 8.310 nan 0.000 0.521 130 M N 0.416 120.045 119.600 0.048 0.000 2.492 130 M HA 0.198 4.679 4.480 0.003 0.000 0.262 130 M C 2.018 178.259 176.300 -0.098 0.000 1.090 130 M CA 0.505 55.849 55.300 0.073 0.000 1.110 130 M CB -0.493 32.259 32.600 0.253 0.000 1.407 130 M HN 0.379 nan 8.290 nan 0.000 0.470 131 I N 0.687 120.973 120.570 -0.473 0.000 2.227 131 I HA -0.310 3.862 4.170 0.003 0.000 0.250 131 I C 2.080 178.009 176.117 -0.315 0.000 1.087 131 I CA 1.871 62.653 61.300 -0.863 0.000 1.352 131 I CB -0.235 37.485 38.000 -0.466 0.000 1.043 131 I HN 0.319 nan 8.210 nan 0.000 0.425 132 G N -0.918 107.791 108.800 -0.151 0.000 2.471 132 G HA2 -0.222 3.740 3.960 0.003 0.000 0.219 132 G HA3 -0.222 3.740 3.960 0.003 0.000 0.219 132 G C 1.474 176.331 174.900 -0.072 0.000 1.125 132 G CA 0.384 45.427 45.100 -0.094 0.000 0.775 132 G HN 0.512 nan 8.290 nan 0.000 0.548 133 Q N -0.952 118.819 119.800 -0.048 0.000 2.378 133 Q HA 0.087 4.429 4.340 0.003 0.000 0.205 133 Q C 0.939 176.761 176.000 -0.297 0.000 0.954 133 Q CA 0.451 56.165 55.803 -0.149 0.000 0.901 133 Q CB 0.037 28.670 28.738 -0.175 0.000 0.981 133 Q HN 0.593 nan 8.270 nan 0.000 0.483 134 F N -1.084 118.738 119.950 -0.213 0.000 2.639 134 F HA 0.311 4.839 4.527 0.003 0.000 0.302 134 F C 1.257 176.997 175.800 -0.100 0.000 1.097 134 F CA 0.205 58.112 58.000 -0.156 0.000 1.294 134 F CB 0.736 39.608 39.000 -0.214 0.000 1.027 134 F HN 0.008 nan 8.300 nan 0.000 0.550 135 G N 0.883 109.707 108.800 0.040 0.000 2.179 135 G HA2 -0.260 3.701 3.960 0.003 0.000 0.257 135 G HA3 -0.260 3.701 3.960 0.003 0.000 0.257 135 G C 0.457 175.407 174.900 0.083 0.000 1.010 135 G CA 0.601 45.722 45.100 0.035 0.000 0.736 135 G HN 0.598 nan 8.290 nan 0.000 0.513 136 V N -3.239 116.736 119.914 0.101 0.000 3.111 136 V HA 0.648 4.770 4.120 0.003 0.000 0.343 136 V C 1.971 178.189 176.094 0.206 0.000 1.417 136 V CA 0.871 63.322 62.300 0.252 0.000 1.142 136 V CB -0.013 31.989 31.823 0.298 0.000 1.114 136 V HN 0.746 nan 8.190 nan 0.000 0.520 137 G N 0.992 109.827 108.800 0.058 0.000 2.475 137 G HA2 -0.318 3.643 3.960 0.003 0.000 0.220 137 G HA3 -0.318 3.643 3.960 0.003 0.000 0.220 137 G C 1.173 176.076 174.900 0.005 0.000 1.125 137 G CA 1.388 46.490 45.100 0.003 0.000 0.755 137 G HN 0.615 nan 8.290 nan 0.000 0.565 138 F N 1.122 120.967 119.950 -0.175 0.000 2.154 138 F HA -0.166 4.362 4.527 0.003 0.000 0.301 138 F C 2.154 177.788 175.800 -0.278 0.000 1.087 138 F CA 1.107 58.922 58.000 -0.307 0.000 1.274 138 F CB -0.302 38.371 39.000 -0.546 0.000 1.009 138 F HN 0.252 nan 8.300 nan 0.000 0.485 139 Y N 0.465 120.666 120.300 -0.166 0.000 2.571 139 Y HA -0.075 4.476 4.550 0.003 0.000 0.294 139 Y C 2.742 178.575 175.900 -0.111 0.000 1.141 139 Y CA 0.797 58.779 58.100 -0.197 0.000 1.308 139 Y CB -1.184 37.270 38.460 -0.009 0.000 1.002 139 Y HN 0.223 nan 8.280 nan 0.000 0.551 140 S N -0.305 115.382 115.700 -0.022 0.000 2.469 140 S HA -0.178 4.294 4.470 0.003 0.000 0.238 140 S C 2.218 176.781 174.600 -0.063 0.000 0.998 140 S CA 0.586 58.791 58.200 0.008 0.000 0.957 140 S CB -0.545 62.672 63.200 0.028 0.000 0.764 140 S HN 0.401 nan 8.310 nan 0.000 0.514 141 A N 0.912 123.575 122.820 -0.262 0.000 1.978 141 A HA -0.051 4.271 4.320 0.003 0.000 0.220 141 A C 1.768 179.044 177.584 -0.512 0.000 1.170 141 A CA 1.311 53.083 52.037 -0.442 0.000 0.636 141 A CB -1.112 17.456 19.000 -0.720 0.000 0.810 141 A HN 0.661 nan 8.150 nan 0.000 0.448 142 Y N -0.114 120.057 120.300 -0.215 0.000 2.632 142 Y HA 0.065 4.617 4.550 0.003 0.000 0.301 142 Y C 1.862 177.689 175.900 -0.122 0.000 1.172 142 Y CA 0.427 58.445 58.100 -0.138 0.000 1.328 142 Y CB -0.398 38.015 38.460 -0.079 0.000 1.016 142 Y HN 0.217 nan 8.280 nan 0.000 0.529 143 L N -0.742 120.463 121.223 -0.031 0.000 2.093 143 L HA -0.160 4.182 4.340 0.003 0.000 0.208 143 L C 2.043 178.855 176.870 -0.097 0.000 1.085 143 L CA 1.394 56.225 54.840 -0.015 0.000 0.755 143 L CB -0.401 41.684 42.059 0.043 0.000 0.904 143 L HN 0.285 nan 8.230 nan 0.000 0.435 144 V N -4.872 114.862 119.914 -0.300 0.000 3.645 144 V HA 0.479 4.600 4.120 0.003 0.000 0.275 144 V C 0.711 176.644 176.094 -0.268 0.000 1.356 144 V CA 0.035 62.133 62.300 -0.337 0.000 1.051 144 V CB 0.003 31.372 31.823 -0.758 0.000 0.828 144 V HN 0.118 nan 8.190 nan 0.000 0.441 145 A N 1.312 123.957 122.820 -0.293 0.000 2.337 145 A HA 0.704 5.026 4.320 0.003 0.000 0.329 145 A C 0.822 178.377 177.584 -0.048 0.000 1.146 145 A CA 0.067 51.981 52.037 -0.205 0.000 0.800 145 A CB 1.270 20.057 19.000 -0.355 0.000 1.220 145 A HN 0.521 nan 8.150 nan 0.000 0.472 146 E N 1.064 121.291 120.200 0.044 0.000 2.318 146 E HA 0.131 4.483 4.350 0.003 0.000 0.193 146 E C 0.379 177.097 176.600 0.197 0.000 0.998 146 E CA 0.492 56.967 56.400 0.124 0.000 0.859 146 E CB 0.240 29.990 29.700 0.084 0.000 0.812 146 E HN 0.466 nan 8.360 nan 0.000 0.492 147 K N 0.605 121.106 120.400 0.168 0.000 2.523 147 K HA 0.418 4.739 4.320 0.003 0.000 0.257 147 K C -1.966 174.792 176.600 0.265 0.000 0.932 147 K CA -0.714 55.706 56.287 0.222 0.000 0.812 147 K CB 2.708 35.222 32.500 0.023 0.000 1.326 147 K HN -0.037 nan 8.250 nan 0.000 0.433 148 V N 2.175 122.280 119.914 0.320 0.000 2.588 148 V HA 0.476 4.598 4.120 0.003 0.000 0.304 148 V C -0.766 175.654 176.094 0.542 0.000 1.042 148 V CA -0.713 61.792 62.300 0.343 0.000 0.877 148 V CB 2.047 33.988 31.823 0.197 0.000 0.996 148 V HN 0.874 nan 8.190 nan 0.000 0.425 149 T N 3.617 118.459 114.554 0.480 0.000 2.829 149 T HA 0.670 5.021 4.350 0.003 0.000 0.280 149 T C -0.628 174.307 174.700 0.393 0.000 0.999 149 T CA -0.470 61.909 62.100 0.466 0.000 0.983 149 T CB 1.828 70.939 68.868 0.407 0.000 0.968 149 T HN 0.367 nan 8.240 nan 0.000 0.446 150 V N 4.758 124.930 119.914 0.430 0.000 2.443 150 V HA 0.453 4.575 4.120 0.003 0.000 0.293 150 V C -0.631 175.574 176.094 0.186 0.000 1.021 150 V CA -0.879 61.545 62.300 0.207 0.000 0.848 150 V CB 1.427 33.234 31.823 -0.027 0.000 0.998 150 V HN 0.735 nan 8.190 nan 0.000 0.424 151 I N 3.795 124.434 120.570 0.116 0.000 2.377 151 I HA 0.618 4.789 4.170 0.003 0.000 0.293 151 I C 0.172 176.327 176.117 0.063 0.000 0.987 151 I CA 0.049 61.414 61.300 0.108 0.000 1.185 151 I CB 1.650 39.699 38.000 0.082 0.000 1.341 151 I HN 0.623 nan 8.210 nan 0.000 0.455 152 T N 5.147 119.752 114.554 0.085 0.000 2.894 152 T HA 0.565 4.916 4.350 0.003 0.000 0.309 152 T C -1.211 173.544 174.700 0.091 0.000 1.208 152 T CA -0.629 61.505 62.100 0.056 0.000 1.016 152 T CB 1.909 70.790 68.868 0.022 0.000 1.192 152 T HN 0.577 nan 8.240 nan 0.000 0.491 153 K N 2.337 122.775 120.400 0.064 0.000 2.601 153 K HA 0.516 4.837 4.320 0.003 0.000 0.249 153 K C -1.686 174.964 176.600 0.083 0.000 0.966 153 K CA -0.628 55.706 56.287 0.079 0.000 0.827 153 K CB 0.952 33.472 32.500 0.033 0.000 1.178 153 K HN 0.773 nan 8.250 nan 0.000 0.437 154 H N 2.668 121.752 119.070 0.023 0.000 2.573 154 H HA 0.425 4.983 4.556 0.003 0.000 0.351 154 H C 0.556 175.890 175.328 0.011 0.000 1.163 154 H CA -0.521 55.530 56.048 0.004 0.000 1.205 154 H CB 1.316 31.080 29.762 0.003 0.000 1.605 154 H HN 0.665 nan 8.280 nan 0.000 0.525 155 N N 1.781 120.356 118.700 -0.207 0.000 2.137 155 N HA -0.153 4.589 4.740 0.003 0.000 0.190 155 N C 0.119 175.722 175.510 0.154 0.000 1.017 155 N CA 1.325 54.357 53.050 -0.031 0.000 0.859 155 N CB 0.023 38.438 38.487 -0.120 0.000 1.002 155 N HN 0.662 nan 8.380 nan 0.000 0.428 156 D N 0.009 120.673 120.400 0.440 0.000 2.325 156 D HA 0.087 4.729 4.640 0.003 0.000 0.234 156 D C -0.127 176.262 176.300 0.148 0.000 1.122 156 D CA 0.417 54.565 54.000 0.247 0.000 0.850 156 D CB 0.245 41.161 40.800 0.192 0.000 0.921 156 D HN 0.191 nan 8.370 nan 0.000 0.513 157 D N -0.475 120.027 120.400 0.170 0.000 2.692 157 D HA 0.164 4.806 4.640 0.003 0.000 0.303 157 D C -0.574 175.819 176.300 0.155 0.000 1.278 157 D CA -0.502 53.591 54.000 0.155 0.000 0.852 157 D CB 1.302 42.196 40.800 0.156 0.000 1.375 157 D HN -0.235 nan 8.370 nan 0.000 0.453 158 E N -0.044 120.256 120.200 0.166 0.000 2.351 158 E HA 0.231 4.582 4.350 0.003 0.000 0.255 158 E C -0.272 176.327 176.600 -0.001 0.000 1.188 158 E CA -0.509 55.900 56.400 0.015 0.000 0.940 158 E CB 0.774 30.379 29.700 -0.158 0.000 1.094 158 E HN 0.219 nan 8.360 nan 0.000 0.474 159 Q N 0.924 120.656 119.800 -0.113 0.000 2.286 159 Q HA 0.169 4.511 4.340 0.003 0.000 0.257 159 Q C -1.670 174.190 176.000 -0.233 0.000 0.941 159 Q CA 0.075 55.839 55.803 -0.065 0.000 0.912 159 Q CB 0.406 29.115 28.738 -0.048 0.000 1.192 159 Q HN 0.377 nan 8.270 nan 0.000 0.410 160 Y N 0.878 121.213 120.300 0.058 0.000 2.570 160 Y HA 0.690 5.242 4.550 0.003 0.000 0.345 160 Y C -0.476 175.487 175.900 0.105 0.000 1.014 160 Y CA -0.864 57.286 58.100 0.082 0.000 1.063 160 Y CB 2.371 40.884 38.460 0.088 0.000 1.272 160 Y HN 0.685 nan 8.280 nan 0.000 0.477 161 A N 1.821 124.830 122.820 0.315 0.000 2.330 161 A HA 0.575 4.896 4.320 0.003 0.000 0.313 161 A C -1.928 175.879 177.584 0.371 0.000 1.124 161 A CA -0.546 51.657 52.037 0.277 0.000 0.774 161 A CB 0.435 19.551 19.000 0.193 0.000 1.198 161 A HN 0.830 nan 8.150 nan 0.000 0.465 162 W N 2.010 123.400 121.300 0.151 0.000 2.627 162 W HA 0.698 5.360 4.660 0.002 0.000 0.339 162 W C -0.409 176.227 176.519 0.195 0.000 1.058 162 W CA -0.285 57.159 57.345 0.165 0.000 1.223 162 W CB 1.147 30.634 29.460 0.046 0.000 1.389 162 W HN 0.785 nan 8.180 nan 0.000 0.541 163 E N 3.408 123.436 120.200 -0.286 0.000 2.372 163 E HA 0.490 4.842 4.350 0.003 0.000 0.279 163 E C -1.880 174.370 176.600 -0.585 0.000 0.946 163 E CA -0.645 55.641 56.400 -0.189 0.000 0.769 163 E CB 2.118 31.822 29.700 0.008 0.000 1.230 163 E HN 0.294 nan 8.360 nan 0.000 0.442 164 S N 1.499 117.055 115.700 -0.241 0.000 2.543 164 S HA 0.359 4.830 4.470 0.003 0.000 0.273 164 S C -1.024 173.746 174.600 0.284 0.000 1.152 164 S CA -0.529 57.662 58.200 -0.015 0.000 0.910 164 S CB 1.672 64.928 63.200 0.094 0.000 1.105 164 S HN 0.342 nan 8.310 nan 0.000 0.465 165 S N 2.799 118.613 115.700 0.190 0.000 2.561 165 S HA 0.640 5.112 4.470 0.003 0.000 0.245 165 S C 0.792 175.460 174.600 0.114 0.000 1.001 165 S CA 0.230 58.556 58.200 0.211 0.000 1.002 165 S CB -0.262 62.999 63.200 0.103 0.000 0.805 165 S HN 1.585 nan 8.310 nan 0.000 0.458 166 A N 1.180 124.028 122.820 0.047 0.000 5.691 166 A HA 0.112 4.434 4.320 0.003 0.000 0.271 166 A C 1.439 179.053 177.584 0.050 0.000 2.133 166 A CA 0.508 52.488 52.037 -0.095 0.000 0.713 166 A CB -1.832 16.975 19.000 -0.322 0.000 1.115 166 A HN 1.774 nan 8.150 nan 0.000 0.356 167 G N -2.189 106.610 108.800 -0.003 0.000 2.189 167 G HA2 0.316 4.278 3.960 0.003 0.000 0.267 167 G HA3 0.316 4.278 3.960 0.003 0.000 0.267 167 G C 1.422 176.374 174.900 0.086 0.000 0.975 167 G CA 1.137 46.256 45.100 0.030 0.000 0.644 167 G HN 3.187 nan 8.290 nan 0.000 0.537 168 G N -2.058 106.858 108.800 0.194 0.000 2.194 168 G HA2 0.190 4.152 3.960 0.003 0.000 0.236 168 G HA3 0.190 4.152 3.960 0.003 0.000 0.236 168 G C 0.538 175.646 174.900 0.346 0.000 0.987 168 G CA 1.374 46.656 45.100 0.305 0.000 0.635 168 G HN 2.549 nan 8.290 nan 0.000 0.520 169 S N -0.493 115.347 115.700 0.233 0.000 2.595 169 S HA 0.922 5.393 4.470 0.003 0.000 0.281 169 S C -0.663 173.879 174.600 -0.097 0.000 1.117 169 S CA -0.307 57.848 58.200 -0.075 0.000 0.873 169 S CB 2.600 65.724 63.200 -0.126 0.000 1.108 169 S HN 1.682 nan 8.310 nan 0.000 0.477 170 F N -1.113 118.580 119.950 -0.429 0.000 2.643 170 F HA 0.892 5.421 4.527 0.003 0.000 0.314 170 F C -0.453 175.152 175.800 -0.325 0.000 1.096 170 F CA -0.763 56.915 58.000 -0.536 0.000 0.953 170 F CB 1.302 39.731 39.000 -0.953 0.000 1.345 170 F HN 0.796 nan 8.300 nan 0.000 0.468 171 T N -0.564 113.902 114.554 -0.147 0.000 2.932 171 T HA 0.839 5.191 4.350 0.003 0.000 0.289 171 T C -1.325 173.465 174.700 0.150 0.000 1.039 171 T CA -0.854 61.235 62.100 -0.018 0.000 1.024 171 T CB 1.761 70.603 68.868 -0.044 0.000 1.090 171 T HN 0.743 nan 8.240 nan 0.000 0.496 172 V N 2.290 122.378 119.914 0.291 0.000 2.686 172 V HA 0.792 4.914 4.120 0.003 0.000 0.306 172 V C -0.354 175.927 176.094 0.311 0.000 1.065 172 V CA -0.989 61.527 62.300 0.359 0.000 0.894 172 V CB 1.838 33.915 31.823 0.424 0.000 1.004 172 V HN 1.188 nan 8.190 nan 0.000 0.424 173 R N 1.138 121.836 120.500 0.330 0.000 2.739 173 R HA 0.660 5.002 4.340 0.003 0.000 0.271 173 R C -0.631 175.818 176.300 0.250 0.000 1.010 173 R CA -0.689 55.569 56.100 0.262 0.000 0.897 173 R CB 1.760 32.143 30.300 0.139 0.000 1.236 173 R HN 0.632 nan 8.270 nan 0.000 0.466 174 T N -0.918 113.670 114.554 0.056 0.000 2.901 174 T HA 0.077 4.429 4.350 0.003 0.000 0.301 174 T C -0.103 174.525 174.700 -0.119 0.000 1.012 174 T CA -0.426 61.499 62.100 -0.292 0.000 1.135 174 T CB 0.884 69.579 68.868 -0.288 0.000 0.936 174 T HN 0.573 nan 8.240 nan 0.000 0.539 175 D N 1.481 121.795 120.400 -0.143 0.000 2.225 175 D HA 0.292 4.933 4.640 0.003 0.000 0.248 175 D C 1.226 177.495 176.300 -0.052 0.000 1.096 175 D CA -0.392 53.583 54.000 -0.043 0.000 0.863 175 D CB 1.181 41.977 40.800 -0.006 0.000 1.156 175 D HN 0.712 nan 8.370 nan 0.000 0.450 176 T N 0.306 114.847 114.554 -0.021 0.000 3.105 176 T HA 0.362 4.714 4.350 0.003 0.000 0.253 176 T C 1.083 175.779 174.700 -0.006 0.000 1.047 176 T CA -0.301 61.788 62.100 -0.018 0.000 0.944 176 T CB 0.126 68.988 68.868 -0.010 0.000 1.016 176 T HN 0.272 nan 8.240 nan 0.000 0.544 177 G N 1.261 110.061 108.800 0.001 0.000 2.516 177 G HA2 0.378 4.339 3.960 0.003 0.000 0.276 177 G HA3 0.378 4.339 3.960 0.003 0.000 0.276 177 G C -0.331 174.570 174.900 0.002 0.000 1.390 177 G CA -0.766 44.339 45.100 0.008 0.000 1.050 177 G HN 0.518 nan 8.290 nan 0.000 0.519 178 E N 0.349 120.551 120.200 0.004 0.000 2.558 178 E HA 0.140 4.492 4.350 0.003 0.000 0.255 178 E C -2.128 174.470 176.600 -0.002 0.000 0.968 178 E CA -0.715 55.685 56.400 0.000 0.000 0.939 178 E CB 0.278 29.977 29.700 -0.001 0.000 0.921 178 E HN 0.059 nan 8.360 nan 0.000 0.477 179 P HA 0.034 nan 4.420 nan 0.000 0.271 179 P C -0.801 176.496 177.300 -0.004 0.000 1.216 179 P CA 0.470 63.567 63.100 -0.006 0.000 0.771 179 P CB 0.646 32.342 31.700 -0.006 0.000 0.864 180 M N 1.372 120.970 119.600 -0.004 0.000 2.528 180 M HA 0.369 4.851 4.480 0.003 0.000 0.318 180 M C 1.640 177.935 176.300 -0.008 0.000 1.195 180 M CA -0.314 54.983 55.300 -0.005 0.000 1.000 180 M CB 1.729 34.326 32.600 -0.005 0.000 1.615 180 M HN 0.415 nan 8.290 nan 0.000 0.469 181 G N 0.700 109.492 108.800 -0.013 0.000 2.411 181 G HA2 0.071 4.033 3.960 0.003 0.000 0.213 181 G HA3 0.071 4.033 3.960 0.003 0.000 0.213 181 G C 0.418 175.301 174.900 -0.028 0.000 1.166 181 G CA 0.316 45.406 45.100 -0.017 0.000 0.802 181 G HN 0.620 nan 8.290 nan 0.000 0.533 182 R N -1.825 118.650 120.500 -0.042 0.000 2.858 182 R HA 0.488 4.829 4.340 0.003 0.000 0.252 182 R C -0.541 175.714 176.300 -0.075 0.000 1.063 182 R CA 0.289 56.353 56.100 -0.060 0.000 0.955 182 R CB 0.481 30.726 30.300 -0.091 0.000 1.259 182 R HN 0.813 nan 8.270 nan 0.000 0.477 183 G N 0.828 109.587 108.800 -0.068 0.000 2.278 183 G HA2 0.099 4.061 3.960 0.003 0.000 0.265 183 G HA3 0.099 4.061 3.960 0.003 0.000 0.265 183 G C -1.561 173.307 174.900 -0.053 0.000 1.329 183 G CA -0.316 44.736 45.100 -0.081 0.000 1.017 183 G HN 0.582 nan 8.290 nan 0.000 0.472 184 T N 0.271 114.789 114.554 -0.061 0.000 2.952 184 T HA 0.621 4.973 4.350 0.003 0.000 0.305 184 T C -0.755 173.923 174.700 -0.036 0.000 1.064 184 T CA -0.526 61.544 62.100 -0.051 0.000 1.008 184 T CB 1.935 70.752 68.868 -0.086 0.000 1.078 184 T HN 0.777 nan 8.240 nan 0.000 0.459 185 K N 2.373 122.765 120.400 -0.013 0.000 2.376 185 K HA 0.706 5.028 4.320 0.003 0.000 0.257 185 K C -1.508 175.105 176.600 0.022 0.000 0.939 185 K CA -0.648 55.640 56.287 0.001 0.000 0.809 185 K CB 1.316 33.820 32.500 0.007 0.000 1.121 185 K HN 0.353 nan 8.250 nan 0.000 0.425 186 V N 6.430 126.361 119.914 0.028 0.000 2.357 186 V HA 0.388 4.509 4.120 0.003 0.000 0.284 186 V C -0.283 175.834 176.094 0.039 0.000 1.018 186 V CA -0.697 61.642 62.300 0.064 0.000 0.841 186 V CB 1.062 32.940 31.823 0.091 0.000 0.991 186 V HN 0.710 nan 8.190 nan 0.000 0.437 187 I N 6.226 126.819 120.570 0.038 0.000 2.330 187 I HA 0.382 4.554 4.170 0.003 0.000 0.289 187 I C -0.374 175.645 176.117 -0.163 0.000 1.001 187 I CA -0.315 60.935 61.300 -0.083 0.000 1.193 187 I CB 1.210 39.145 38.000 -0.108 0.000 1.345 187 I HN 0.348 nan 8.210 nan 0.000 0.461 188 L N 6.243 127.350 121.223 -0.194 0.000 2.255 188 L HA 0.328 4.670 4.340 0.003 0.000 0.289 188 L C 0.041 176.750 176.870 -0.268 0.000 1.046 188 L CA -0.556 54.163 54.840 -0.203 0.000 0.816 188 L CB 0.075 42.012 42.059 -0.203 0.000 1.197 188 L HN 0.518 nan 8.230 nan 0.000 0.427 189 H N 5.504 124.548 119.070 -0.043 0.000 2.911 189 H HA 0.253 4.811 4.556 0.003 0.000 0.273 189 H C -0.000 175.304 175.328 -0.040 0.000 1.157 189 H CA -0.347 55.693 56.048 -0.014 0.000 1.402 189 H CB 0.627 30.398 29.762 0.014 0.000 1.463 189 H HN 0.441 nan 8.280 nan 0.000 0.475 190 L N 2.965 124.201 121.223 0.020 0.000 2.426 190 L HA 0.091 4.432 4.340 0.003 0.000 0.271 190 L C 0.990 177.876 176.870 0.027 0.000 1.169 190 L CA -0.129 54.706 54.840 -0.009 0.000 0.836 190 L CB 0.599 42.660 42.059 0.004 0.000 1.112 190 L HN 0.369 nan 8.230 nan 0.000 0.465 191 K N 1.609 122.015 120.400 0.011 0.000 2.414 191 K HA -0.072 4.250 4.320 0.003 0.000 0.272 191 K C 0.990 177.616 176.600 0.043 0.000 0.993 191 K CA 0.048 56.353 56.287 0.031 0.000 0.964 191 K CB 0.638 33.154 32.500 0.026 0.000 0.925 191 K HN 0.547 nan 8.250 nan 0.000 0.487 192 E N 1.595 121.821 120.200 0.044 0.000 2.130 192 E HA -0.247 4.104 4.350 0.003 0.000 0.196 192 E C 0.301 176.928 176.600 0.045 0.000 0.998 192 E CA 1.464 57.890 56.400 0.043 0.000 0.806 192 E CB 0.222 29.945 29.700 0.040 0.000 0.738 192 E HN 0.453 nan 8.360 nan 0.000 0.459 193 D N -0.219 120.212 120.400 0.052 0.000 2.328 193 D HA -0.015 4.626 4.640 0.003 0.000 0.226 193 D C 0.438 176.777 176.300 0.064 0.000 1.066 193 D CA 0.325 54.358 54.000 0.055 0.000 0.861 193 D CB 0.446 41.287 40.800 0.068 0.000 0.912 193 D HN 0.128 nan 8.370 nan 0.000 0.521 194 Q N -0.339 119.508 119.800 0.078 0.000 2.186 194 Q HA 0.074 4.416 4.340 0.003 0.000 0.241 194 Q C 1.200 177.274 176.000 0.123 0.000 0.849 194 Q CA 0.101 55.986 55.803 0.137 0.000 1.053 194 Q CB 0.406 29.248 28.738 0.174 0.000 1.146 194 Q HN 0.237 nan 8.270 nan 0.000 0.475 195 T N -2.804 111.778 114.554 0.047 0.000 3.160 195 T HA -0.092 4.260 4.350 0.003 0.000 0.257 195 T C 1.390 176.074 174.700 -0.027 0.000 1.147 195 T CA 0.683 62.805 62.100 0.037 0.000 1.064 195 T CB 0.004 68.889 68.868 0.028 0.000 0.949 195 T HN 0.484 nan 8.240 nan 0.000 0.526 196 E N 0.365 120.476 120.200 -0.148 0.000 2.267 196 E HA -0.222 4.130 4.350 0.003 0.000 0.197 196 E C 0.793 177.213 176.600 -0.301 0.000 0.998 196 E CA 0.982 57.221 56.400 -0.270 0.000 0.830 196 E CB -0.774 28.664 29.700 -0.436 0.000 0.751 196 E HN 0.671 nan 8.360 nan 0.000 0.491 197 Y N 0.717 121.076 120.300 0.098 0.000 2.553 197 Y HA 0.181 4.732 4.550 0.003 0.000 0.303 197 Y C 1.455 177.425 175.900 0.117 0.000 1.194 197 Y CA 0.337 58.527 58.100 0.149 0.000 1.305 197 Y CB 0.122 38.733 38.460 0.252 0.000 1.045 197 Y HN 0.045 nan 8.280 nan 0.000 0.514 198 L N -0.837 120.468 121.223 0.137 0.000 2.693 198 L HA 0.172 4.513 4.340 0.003 0.000 0.235 198 L C 0.303 177.216 176.870 0.071 0.000 1.127 198 L CA -0.003 54.901 54.840 0.107 0.000 0.914 198 L CB 0.236 42.340 42.059 0.076 0.000 1.193 198 L HN -0.060 nan 8.230 nan 0.000 0.502 199 E N 1.262 121.488 120.200 0.043 0.000 2.259 199 E HA -0.015 4.336 4.350 0.003 0.000 0.281 199 E C 0.632 177.256 176.600 0.041 0.000 1.037 199 E CA 0.038 56.452 56.400 0.024 0.000 0.854 199 E CB 1.739 31.433 29.700 -0.010 0.000 1.051 199 E HN 0.166 nan 8.360 nan 0.000 0.409 200 E N 4.077 124.300 120.200 0.039 0.000 2.070 200 E HA -0.285 4.067 4.350 0.003 0.000 0.197 200 E C 1.804 178.423 176.600 0.031 0.000 1.004 200 E CA 1.308 57.732 56.400 0.040 0.000 0.805 200 E CB 0.137 29.853 29.700 0.028 0.000 0.744 200 E HN 0.402 nan 8.360 nan 0.000 0.451 201 R N 0.109 120.620 120.500 0.018 0.000 2.096 201 R HA -0.183 4.159 4.340 0.003 0.000 0.235 201 R C 2.454 178.763 176.300 0.015 0.000 1.127 201 R CA 1.722 57.828 56.100 0.011 0.000 0.968 201 R CB -0.105 30.196 30.300 0.001 0.000 0.861 201 R HN -0.022 nan 8.270 nan 0.000 0.440 202 R N 0.689 121.199 120.500 0.016 0.000 2.075 202 R HA 0.071 4.413 4.340 0.003 0.000 0.226 202 R C 1.980 178.326 176.300 0.078 0.000 1.114 202 R CA 1.417 57.530 56.100 0.022 0.000 0.972 202 R CB -0.485 29.791 30.300 -0.040 0.000 0.869 202 R HN 0.304 nan 8.270 nan 0.000 0.437 203 I N 0.791 121.419 120.570 0.097 0.000 2.179 203 I HA -0.283 3.889 4.170 0.003 0.000 0.242 203 I C 2.158 178.320 176.117 0.075 0.000 1.088 203 I CA 1.487 62.859 61.300 0.120 0.000 1.357 203 I CB -0.270 37.804 38.000 0.123 0.000 1.051 203 I HN 0.168 nan 8.210 nan 0.000 0.409 204 K N 0.678 121.108 120.400 0.051 0.000 2.044 204 K HA -0.243 4.079 4.320 0.003 0.000 0.210 204 K C 2.011 178.621 176.600 0.016 0.000 1.049 204 K CA 1.809 58.113 56.287 0.028 0.000 0.927 204 K CB -0.279 32.230 32.500 0.016 0.000 0.713 204 K HN 0.421 nan 8.250 nan 0.000 0.443 205 E N 0.561 120.771 120.200 0.016 0.000 2.085 205 E HA -0.183 4.168 4.350 0.003 0.000 0.194 205 E C 2.109 178.698 176.600 -0.017 0.000 0.994 205 E CA 1.173 57.574 56.400 0.001 0.000 0.801 205 E CB -0.163 29.543 29.700 0.009 0.000 0.743 205 E HN 0.297 nan 8.360 nan 0.000 0.453 206 I N 0.461 121.040 120.570 0.016 0.000 2.252 206 I HA -0.216 3.955 4.170 0.003 0.000 0.245 206 I C 2.286 178.365 176.117 -0.064 0.000 1.102 206 I CA 0.694 61.995 61.300 0.001 0.000 1.385 206 I CB -0.056 38.003 38.000 0.098 0.000 1.064 206 I HN -0.026 nan 8.210 nan 0.000 0.414 207 V N 0.743 120.668 119.914 0.018 0.000 2.453 207 V HA -0.234 3.888 4.120 0.003 0.000 0.247 207 V C 2.463 178.558 176.094 0.001 0.000 1.048 207 V CA 1.498 63.828 62.300 0.050 0.000 1.049 207 V CB -0.647 31.216 31.823 0.067 0.000 0.672 207 V HN 0.386 nan 8.190 nan 0.000 0.457 208 K N 0.658 121.044 120.400 -0.022 0.000 2.160 208 K HA -0.285 4.037 4.320 0.003 0.000 0.206 208 K C 2.197 178.767 176.600 -0.049 0.000 1.047 208 K CA 1.961 58.233 56.287 -0.025 0.000 0.930 208 K CB -0.092 32.392 32.500 -0.026 0.000 0.720 208 K HN 0.437 nan 8.250 nan 0.000 0.450 209 K N -0.673 119.643 120.400 -0.140 0.000 2.167 209 K HA -0.115 4.207 4.320 0.003 0.000 0.203 209 K C 1.222 177.758 176.600 -0.108 0.000 1.052 209 K CA 1.424 57.594 56.287 -0.196 0.000 0.956 209 K CB 0.062 32.330 32.500 -0.386 0.000 0.735 209 K HN 0.365 nan 8.250 nan 0.000 0.451 210 H N -1.145 118.030 119.070 0.175 0.000 2.639 210 H HA 0.085 4.643 4.556 0.003 0.000 0.267 210 H C 1.962 177.470 175.328 0.300 0.000 0.958 210 H CA 0.595 56.805 56.048 0.270 0.000 1.221 210 H CB 0.628 30.441 29.762 0.085 0.000 1.446 210 H HN 0.251 nan 8.280 nan 0.000 0.512 211 S N 1.183 117.024 115.700 0.234 0.000 2.440 211 S HA -0.269 4.203 4.470 0.003 0.000 0.238 211 S C 1.897 176.553 174.600 0.094 0.000 1.010 211 S CA 1.313 59.605 58.200 0.153 0.000 0.972 211 S CB -0.266 62.983 63.200 0.081 0.000 0.774 211 S HN 0.681 nan 8.310 nan 0.000 0.501 212 Q N -0.270 119.546 119.800 0.027 0.000 2.436 212 Q HA 0.081 4.422 4.340 0.003 0.000 0.209 212 Q C 0.969 176.813 176.000 -0.261 0.000 0.965 212 Q CA 0.754 56.455 55.803 -0.170 0.000 0.910 212 Q CB -0.546 28.005 28.738 -0.311 0.000 0.980 212 Q HN 0.655 nan 8.270 nan 0.000 0.491 213 F N 0.455 120.425 119.950 0.034 0.000 2.731 213 F HA 0.313 4.842 4.527 0.003 0.000 0.298 213 F C 0.585 176.402 175.800 0.027 0.000 1.106 213 F CA -0.356 57.663 58.000 0.032 0.000 1.329 213 F CB 0.699 39.730 39.000 0.052 0.000 1.100 213 F HN 0.003 nan 8.300 nan 0.000 0.592 214 I N 0.469 121.163 120.570 0.206 0.000 2.336 214 I HA 0.253 4.425 4.170 0.003 0.000 0.292 214 I C 1.265 177.413 176.117 0.052 0.000 0.991 214 I CA -0.235 61.160 61.300 0.157 0.000 1.227 214 I CB 0.954 39.068 38.000 0.190 0.000 1.366 214 I HN 0.051 nan 8.210 nan 0.000 0.466 215 G N 6.244 115.005 108.800 -0.065 0.000 3.379 215 G HA2 0.128 4.089 3.960 0.003 0.000 0.253 215 G HA3 0.128 4.089 3.960 0.003 0.000 0.253 215 G C -0.276 174.229 174.900 -0.657 0.000 1.262 215 G CA 0.229 45.129 45.100 -0.334 0.000 0.959 215 G HN 0.464 nan 8.290 nan 0.000 0.524 216 Y N -0.564 119.754 120.300 0.031 0.000 2.553 216 Y HA 0.429 4.980 4.550 0.003 0.000 0.347 216 Y C -2.160 173.774 175.900 0.056 0.000 1.019 216 Y CA -2.656 55.468 58.100 0.040 0.000 1.032 216 Y CB 2.161 40.645 38.460 0.040 0.000 1.284 216 Y HN -0.103 nan 8.280 nan 0.000 0.466 217 P HA 0.276 nan 4.420 nan 0.000 0.271 217 P C -0.762 176.640 177.300 0.170 0.000 1.216 217 P CA 0.316 63.507 63.100 0.153 0.000 0.771 217 P CB 1.082 32.857 31.700 0.125 0.000 0.864 218 I N 2.472 123.115 120.570 0.121 0.000 2.389 218 I HA 0.261 4.432 4.170 0.003 0.000 0.288 218 I C 0.197 176.362 176.117 0.081 0.000 0.999 218 I CA -0.210 61.163 61.300 0.121 0.000 1.129 218 I CB 1.758 39.824 38.000 0.111 0.000 1.288 218 I HN 0.180 nan 8.210 nan 0.000 0.444 219 T N 6.899 121.510 114.554 0.095 0.000 2.812 219 T HA 0.422 4.774 4.350 0.003 0.000 0.282 219 T C -0.627 174.128 174.700 0.091 0.000 0.990 219 T CA -0.421 61.693 62.100 0.024 0.000 0.960 219 T CB 1.616 70.456 68.868 -0.048 0.000 0.948 219 T HN 0.233 nan 8.240 nan 0.000 0.438 220 L N 4.052 125.283 121.223 0.013 0.000 2.276 220 L HA 0.586 4.927 4.340 0.003 0.000 0.286 220 L C -1.221 175.639 176.870 -0.016 0.000 1.061 220 L CA -0.486 54.403 54.840 0.081 0.000 0.807 220 L CB -0.119 41.968 42.059 0.046 0.000 1.177 220 L HN 0.558 nan 8.230 nan 0.000 0.429 221 F N 5.246 125.204 119.950 0.014 0.000 2.375 221 F HA 0.332 4.859 4.527 0.002 0.000 0.362 221 F C 0.322 176.131 175.800 0.015 0.000 1.129 221 F CA -0.517 57.489 58.000 0.009 0.000 1.154 221 F CB 1.030 40.035 39.000 0.008 0.000 1.205 221 F HN 0.187 nan 8.300 nan 0.000 0.513 222 V N 4.221 124.170 119.914 0.059 0.000 2.572 222 V HA 0.009 4.131 4.120 0.003 0.000 0.291 222 V C 0.442 176.585 176.094 0.081 0.000 1.039 222 V CA -0.633 61.700 62.300 0.055 0.000 1.055 222 V CB 0.561 32.387 31.823 0.006 0.000 0.969 222 V HN 0.641 nan 8.190 nan 0.000 0.482 223 E N 3.810 124.055 120.200 0.075 0.000 2.373 223 E HA 0.216 4.568 4.350 0.003 0.000 0.267 223 E C -0.194 176.435 176.600 0.049 0.000 1.032 223 E CA -0.382 56.060 56.400 0.070 0.000 0.889 223 E CB 1.137 30.872 29.700 0.059 0.000 0.984 223 E HN 0.544 nan 8.360 nan 0.000 0.425 224 K N 0.000 120.429 120.400 0.048 0.000 2.780 224 K HA 0.000 4.322 4.320 0.003 0.000 0.191 224 K CA 0.000 56.308 56.287 0.035 0.000 0.838 224 K CB 0.000 32.522 32.500 0.036 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543