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 1mp9_1_A DATA FIRST_RESID 5 DATA SEQUENCE DEIPYKAVVN IENIVATVTL DQTLDLYAME RSVPNVEYDP DQFPGLIFRL DATA SEQUENCE ESPKITSLIF KSGKMVVTGA KSTDELIKAV KRIIKTLKKY GMQLTGKPKI DATA SEQUENCE QIQNIVASAN LHVIVNLDKA AFLLENNMYE PEQFPGLIYR MDEPRVVLLI DATA SEQUENCE FSSGKMVITG AKREDEVHKA VKKIFDKLVE LDCVKPVEEE ELE 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.314 176.300 0.023 0.000 2.045 5 D CA 0.000 54.011 54.000 0.018 0.000 0.868 5 D CB 0.000 40.811 40.800 0.019 0.000 0.688 6 E N 1.050 121.269 120.200 0.031 0.000 2.283 6 E HA 0.423 4.773 4.350 -0.001 0.000 0.278 6 E C 0.053 176.693 176.600 0.068 0.000 1.027 6 E CA -0.453 55.974 56.400 0.044 0.000 0.843 6 E CB 1.545 31.274 29.700 0.048 0.000 1.062 6 E HN 0.273 nan 8.360 nan 0.000 0.401 7 I N 5.771 126.392 120.570 0.084 0.000 2.379 7 I HA 0.117 4.287 4.170 -0.001 0.000 0.290 7 I C -1.624 174.637 176.117 0.239 0.000 1.063 7 I CA -1.734 59.651 61.300 0.142 0.000 1.351 7 I CB 0.073 38.150 38.000 0.128 0.000 1.410 7 I HN 0.290 nan 8.210 nan 0.000 0.505 8 P HA -0.012 nan 4.420 nan 0.000 0.274 8 P C -1.101 176.310 177.300 0.185 0.000 1.231 8 P CA -0.250 62.956 63.100 0.178 0.000 0.790 8 P CB 0.680 32.431 31.700 0.085 0.000 0.951 9 Y N 2.701 122.993 120.300 -0.013 0.000 2.436 9 Y HA 0.141 4.690 4.550 -0.001 0.000 0.343 9 Y C 0.914 176.651 175.900 -0.271 0.000 1.008 9 Y CA 0.417 58.304 58.100 -0.355 0.000 1.241 9 Y CB 0.554 38.866 38.460 -0.246 0.000 1.153 9 Y HN 0.200 nan 8.280 nan 0.000 0.521 10 K N 4.922 124.877 120.400 -0.741 0.000 2.564 10 K HA 0.333 4.653 4.320 -0.001 0.000 0.201 10 K C -0.164 176.125 176.600 -0.519 0.000 1.086 10 K CA -0.070 55.937 56.287 -0.467 0.000 1.062 10 K CB 0.615 32.943 32.500 -0.287 0.000 0.849 10 K HN 0.624 nan 8.250 nan 0.000 0.529 11 A N 1.135 123.352 122.820 -1.005 0.000 2.477 11 A HA 0.375 4.694 4.320 -0.001 0.000 0.246 11 A C 0.139 177.571 177.584 -0.254 0.000 1.078 11 A CA -0.009 51.671 52.037 -0.595 0.000 0.770 11 A CB 0.414 18.945 19.000 -0.782 0.000 1.011 11 A HN -0.006 nan 8.150 nan 0.000 0.494 12 V N 3.740 123.615 119.914 -0.064 0.000 2.448 12 V HA 0.375 4.494 4.120 -0.001 0.000 0.295 12 V C -0.182 175.903 176.094 -0.016 0.000 1.025 12 V CA -0.510 61.792 62.300 0.002 0.000 0.859 12 V CB 1.554 33.413 31.823 0.060 0.000 0.988 12 V HN 0.658 nan 8.190 nan 0.000 0.431 13 V N 4.299 124.200 119.914 -0.021 0.000 2.472 13 V HA 0.506 4.626 4.120 -0.001 0.000 0.290 13 V C -0.213 175.863 176.094 -0.031 0.000 1.037 13 V CA -0.540 61.700 62.300 -0.101 0.000 0.908 13 V CB 1.845 33.425 31.823 -0.406 0.000 0.985 13 V HN 0.943 nan 8.190 nan 0.000 0.454 14 N N 3.386 122.069 118.700 -0.028 0.000 2.352 14 N HA 0.494 5.233 4.740 -0.001 0.000 0.291 14 N C -0.998 174.515 175.510 0.005 0.000 1.040 14 N CA -0.522 52.531 53.050 0.005 0.000 0.864 14 N CB 1.413 39.906 38.487 0.009 0.000 1.440 14 N HN 0.603 nan 8.380 nan 0.000 0.483 15 I N 3.027 123.610 120.570 0.022 0.000 2.396 15 I HA 0.125 4.295 4.170 -0.001 0.000 0.289 15 I C 0.950 177.081 176.117 0.024 0.000 1.056 15 I CA -0.233 61.082 61.300 0.025 0.000 1.365 15 I CB 1.096 39.119 38.000 0.038 0.000 1.407 15 I HN 0.576 nan 8.210 nan 0.000 0.509 16 E N 4.031 124.245 120.200 0.023 0.000 2.216 16 E HA 0.072 4.421 4.350 -0.001 0.000 0.192 16 E C 0.002 176.618 176.600 0.025 0.000 0.973 16 E CA 0.526 56.940 56.400 0.024 0.000 0.851 16 E CB 0.154 29.870 29.700 0.026 0.000 0.804 16 E HN 0.630 nan 8.360 nan 0.000 0.477 17 N N -0.649 118.067 118.700 0.028 0.000 2.935 17 N HA 0.281 5.020 4.740 -0.001 0.000 0.248 17 N C -1.943 173.585 175.510 0.030 0.000 1.276 17 N CA -0.362 52.705 53.050 0.029 0.000 0.906 17 N CB 1.267 39.771 38.487 0.029 0.000 1.564 17 N HN -0.183 nan 8.380 nan 0.000 0.500 18 I N 1.555 122.144 120.570 0.031 0.000 2.498 18 I HA 0.475 4.645 4.170 -0.001 0.000 0.290 18 I C -0.703 175.434 176.117 0.033 0.000 1.032 18 I CA -1.080 60.239 61.300 0.031 0.000 1.073 18 I CB 2.120 40.138 38.000 0.031 0.000 1.251 18 I HN 0.179 nan 8.210 nan 0.000 0.426 19 V N 5.231 125.165 119.914 0.034 0.000 2.384 19 V HA 0.811 4.931 4.120 -0.001 0.000 0.287 19 V C 0.075 176.191 176.094 0.037 0.000 1.020 19 V CA -0.311 62.012 62.300 0.040 0.000 0.850 19 V CB 1.346 33.194 31.823 0.042 0.000 0.987 19 V HN 0.857 nan 8.190 nan 0.000 0.436 20 A N 3.568 126.412 122.820 0.039 0.000 2.479 20 A HA 0.920 5.240 4.320 -0.001 0.000 0.296 20 A C -0.367 177.241 177.584 0.041 0.000 1.121 20 A CA -0.615 51.442 52.037 0.033 0.000 0.743 20 A CB 2.133 21.148 19.000 0.026 0.000 1.323 20 A HN 0.596 nan 8.150 nan 0.000 0.415 21 T N 0.572 115.146 114.554 0.033 0.000 2.829 21 T HA 0.589 4.939 4.350 -0.001 0.000 0.280 21 T C -1.084 173.632 174.700 0.026 0.000 0.999 21 T CA -0.227 61.895 62.100 0.037 0.000 0.983 21 T CB 1.241 70.124 68.868 0.025 0.000 0.968 21 T HN 0.589 nan 8.240 nan 0.000 0.446 22 V N 3.611 123.543 119.914 0.030 0.000 2.443 22 V HA 0.372 4.492 4.120 -0.001 0.000 0.293 22 V C 0.073 176.179 176.094 0.019 0.000 1.021 22 V CA -0.842 61.467 62.300 0.015 0.000 0.848 22 V CB 1.895 33.718 31.823 0.000 0.000 0.998 22 V HN 0.969 nan 8.190 nan 0.000 0.424 23 T N 6.463 121.024 114.554 0.012 0.000 2.743 23 T HA 0.406 4.756 4.350 -0.001 0.000 0.293 23 T C 0.996 175.700 174.700 0.007 0.000 0.945 23 T CA -0.205 61.903 62.100 0.013 0.000 1.030 23 T CB 0.845 69.718 68.868 0.008 0.000 0.912 23 T HN 0.450 nan 8.240 nan 0.000 0.483 24 L N 1.945 123.173 121.223 0.009 0.000 2.611 24 L HA 0.181 4.520 4.340 -0.001 0.000 0.229 24 L C 0.830 177.701 176.870 0.003 0.000 1.137 24 L CA -0.073 54.768 54.840 0.001 0.000 0.901 24 L CB -0.460 41.597 42.059 -0.003 0.000 1.098 24 L HN 0.716 nan 8.230 nan 0.000 0.456 25 D N 2.831 123.234 120.400 0.005 0.000 2.894 25 D HA -0.226 4.414 4.640 -0.001 0.000 0.216 25 D C -0.022 176.281 176.300 0.005 0.000 1.245 25 D CA 1.067 55.070 54.000 0.004 0.000 0.728 25 D CB -0.254 40.547 40.800 0.002 0.000 0.924 25 D HN 0.694 nan 8.370 nan 0.000 0.395 26 Q N -1.280 118.525 119.800 0.007 0.000 2.852 26 Q HA 0.262 4.602 4.340 -0.001 0.000 0.250 26 Q C -1.288 174.718 176.000 0.010 0.000 0.988 26 Q CA -1.114 54.693 55.803 0.007 0.000 0.905 26 Q CB 0.156 28.897 28.738 0.005 0.000 1.896 26 Q HN 0.002 nan 8.270 nan 0.000 0.464 27 T N 2.412 116.972 114.554 0.011 0.000 2.897 27 T HA 0.569 4.919 4.350 -0.001 0.000 0.294 27 T C -0.289 174.415 174.700 0.007 0.000 1.004 27 T CA -0.179 61.929 62.100 0.013 0.000 1.106 27 T CB 0.249 69.126 68.868 0.016 0.000 0.949 27 T HN 0.361 nan 8.240 nan 0.000 0.520 28 L N 2.303 123.525 121.223 -0.002 0.000 2.381 28 L HA 0.436 4.776 4.340 -0.001 0.000 0.268 28 L C -0.214 176.634 176.870 -0.036 0.000 0.997 28 L CA -1.037 53.790 54.840 -0.022 0.000 0.818 28 L CB 1.988 44.021 42.059 -0.044 0.000 1.310 28 L HN 0.526 nan 8.230 nan 0.000 0.416 29 D N 2.981 123.366 120.400 -0.026 0.000 2.428 29 D HA 0.218 4.858 4.640 -0.001 0.000 0.221 29 D C 0.816 177.055 176.300 -0.101 0.000 1.123 29 D CA -0.166 53.832 54.000 -0.004 0.000 0.869 29 D CB 1.210 42.041 40.800 0.053 0.000 1.032 29 D HN 0.439 nan 8.370 nan 0.000 0.506 30 L N 3.314 124.354 121.223 -0.304 0.000 2.141 30 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 30 L C 1.664 178.197 176.870 -0.563 0.000 1.094 30 L CA 0.728 55.152 54.840 -0.693 0.000 0.763 30 L CB -0.404 40.756 42.059 -1.498 0.000 0.908 30 L HN 0.468 nan 8.230 nan 0.000 0.437 31 Y N 0.170 120.382 120.300 -0.148 0.000 2.145 31 Y HA -0.246 4.303 4.550 -0.001 0.000 0.286 31 Y C 2.742 178.654 175.900 0.021 0.000 1.145 31 Y CA 1.193 59.351 58.100 0.097 0.000 1.148 31 Y CB -0.554 37.994 38.460 0.146 0.000 0.981 31 Y HN 0.125 nan 8.280 nan 0.000 0.507 32 A N -0.056 122.859 122.820 0.158 0.000 1.902 32 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 32 A C 2.312 179.915 177.584 0.032 0.000 1.181 32 A CA 1.868 53.954 52.037 0.082 0.000 0.623 32 A CB -0.819 18.218 19.000 0.062 0.000 0.818 32 A HN 0.559 nan 8.150 nan 0.000 0.443 33 M N -0.933 118.655 119.600 -0.020 0.000 2.132 33 M HA -0.145 4.334 4.480 -0.001 0.000 0.263 33 M C 2.154 178.435 176.300 -0.032 0.000 1.065 33 M CA 2.119 57.400 55.300 -0.032 0.000 1.122 33 M CB -0.193 32.362 32.600 -0.075 0.000 1.365 33 M HN 0.515 nan 8.290 nan 0.000 0.411 34 E N 0.851 121.030 120.200 -0.035 0.000 2.085 34 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 34 E C 1.897 178.495 176.600 -0.004 0.000 0.994 34 E CA 1.585 57.987 56.400 0.003 0.000 0.801 34 E CB -0.151 29.604 29.700 0.093 0.000 0.743 34 E HN 0.577 nan 8.360 nan 0.000 0.453 35 R N -0.178 120.337 120.500 0.024 0.000 2.092 35 R HA 0.004 4.344 4.340 -0.001 0.000 0.231 35 R C 2.706 178.983 176.300 -0.037 0.000 1.119 35 R CA 1.312 57.417 56.100 0.009 0.000 0.970 35 R CB -0.133 30.191 30.300 0.040 0.000 0.864 35 R HN 0.038 nan 8.270 nan 0.000 0.440 36 S N 0.316 115.994 115.700 -0.035 0.000 2.371 36 S HA 0.004 4.473 4.470 -0.001 0.000 0.224 36 S C 0.825 175.271 174.600 -0.257 0.000 1.029 36 S CA 0.488 58.652 58.200 -0.059 0.000 0.978 36 S CB 0.258 63.475 63.200 0.028 0.000 0.833 36 S HN -0.033 nan 8.310 nan 0.000 0.466 37 V N 5.008 124.773 119.914 -0.249 0.000 2.432 37 V HA 0.277 4.396 4.120 -0.001 0.000 0.275 37 V C -2.118 173.749 176.094 -0.378 0.000 1.043 37 V CA -2.086 59.951 62.300 -0.438 0.000 0.925 37 V CB 0.866 32.627 31.823 -0.104 0.000 0.985 37 V HN 0.236 nan 8.190 nan 0.000 0.466 38 P HA 0.135 nan 4.420 nan 0.000 0.274 38 P C -0.100 177.060 177.300 -0.233 0.000 1.231 38 P CA -0.137 62.791 63.100 -0.286 0.000 0.790 38 P CB 0.388 31.938 31.700 -0.250 0.000 0.951 39 N N -1.492 117.107 118.700 -0.170 0.000 2.727 39 N HA -0.121 4.619 4.740 -0.001 0.000 0.249 39 N C 0.209 175.599 175.510 -0.199 0.000 1.048 39 N CA 1.056 54.009 53.050 -0.161 0.000 0.714 39 N CB -1.814 36.579 38.487 -0.157 0.000 0.959 39 N HN 0.420 nan 8.380 nan 0.000 0.544 40 V N -3.165 116.650 119.914 -0.164 0.000 3.103 40 V HA 0.736 4.856 4.120 -0.001 0.000 0.318 40 V C 0.264 176.328 176.094 -0.050 0.000 1.114 40 V CA -0.882 61.335 62.300 -0.139 0.000 1.020 40 V CB 2.769 34.529 31.823 -0.104 0.000 1.085 40 V HN 0.168 nan 8.190 nan 0.000 0.446 41 E N 0.518 120.713 120.200 -0.008 0.000 2.222 41 E HA 0.569 4.919 4.350 -0.001 0.000 0.267 41 E C -2.318 174.361 176.600 0.130 0.000 0.884 41 E CA -0.768 55.653 56.400 0.035 0.000 0.764 41 E CB 2.162 31.864 29.700 0.004 0.000 1.169 41 E HN 0.815 nan 8.360 nan 0.000 0.413 42 Y N 3.770 124.046 120.300 -0.040 0.000 2.301 42 Y HA 0.310 4.859 4.550 -0.000 0.000 0.325 42 Y C -1.947 173.922 175.900 -0.052 0.000 1.103 42 Y CA -1.164 56.898 58.100 -0.063 0.000 1.182 42 Y CB 1.347 39.734 38.460 -0.122 0.000 1.139 42 Y HN 0.478 nan 8.280 nan 0.000 0.443 43 D N 8.929 129.079 120.400 -0.418 0.000 2.346 43 D HA 0.349 4.989 4.640 -0.001 0.000 0.255 43 D C -2.276 173.764 176.300 -0.432 0.000 1.276 43 D CA -2.194 51.566 54.000 -0.399 0.000 0.941 43 D CB 2.091 42.806 40.800 -0.142 0.000 1.199 43 D HN 0.320 nan 8.370 nan 0.000 0.537 44 P HA -0.060 nan 4.420 nan 0.000 0.228 44 P C 0.445 177.656 177.300 -0.148 0.000 1.151 44 P CA 0.547 63.418 63.100 -0.381 0.000 0.770 44 P CB 0.611 32.083 31.700 -0.379 0.000 0.786 45 D N -0.485 119.844 120.400 -0.117 0.000 2.317 45 D HA -0.044 4.595 4.640 -0.001 0.000 0.211 45 D C 1.995 178.288 176.300 -0.012 0.000 0.966 45 D CA 0.852 54.825 54.000 -0.044 0.000 0.876 45 D CB 0.149 40.931 40.800 -0.030 0.000 0.927 45 D HN 0.381 nan 8.370 nan 0.000 0.519 46 Q N -1.329 118.469 119.800 -0.003 0.000 2.442 46 Q HA 0.159 4.499 4.340 -0.001 0.000 0.228 46 Q C -0.197 175.912 176.000 0.182 0.000 0.902 46 Q CA 0.102 55.944 55.803 0.064 0.000 0.933 46 Q CB 1.519 30.287 28.738 0.050 0.000 1.071 46 Q HN 0.069 nan 8.270 nan 0.000 0.562 47 F N 0.714 120.646 119.950 -0.030 0.000 2.615 47 F HA 0.290 4.816 4.527 -0.001 0.000 0.312 47 F C -2.339 173.484 175.800 0.038 0.000 1.119 47 F CA -2.336 55.677 58.000 0.022 0.000 0.979 47 F CB 1.736 40.750 39.000 0.024 0.000 1.266 47 F HN -0.203 nan 8.300 nan 0.000 0.444 48 P HA 0.099 nan 4.420 nan 0.000 0.225 48 P C 0.390 177.619 177.300 -0.118 0.000 1.148 48 P CA 0.858 63.824 63.100 -0.223 0.000 0.779 48 P CB 0.242 31.850 31.700 -0.153 0.000 0.780 49 G N -0.048 108.523 108.800 -0.382 0.000 2.441 49 G HA2 0.513 4.472 3.960 -0.001 0.000 0.334 49 G HA3 0.513 4.472 3.960 -0.001 0.000 0.334 49 G C -1.367 173.563 174.900 0.050 0.000 1.161 49 G CA -0.743 44.094 45.100 -0.439 0.000 0.935 49 G HN 0.206 nan 8.290 nan 0.000 0.488 50 L N 0.852 121.996 121.223 -0.131 0.000 2.331 50 L HA 0.540 4.880 4.340 -0.001 0.000 0.278 50 L C -0.351 176.524 176.870 0.008 0.000 1.106 50 L CA -0.612 54.220 54.840 -0.013 0.000 0.824 50 L CB 0.537 42.485 42.059 -0.185 0.000 1.142 50 L HN 0.322 nan 8.230 nan 0.000 0.443 51 I N 5.728 126.336 120.570 0.064 0.000 2.312 51 I HA 0.217 4.387 4.170 -0.001 0.000 0.290 51 I C -0.803 175.360 176.117 0.078 0.000 1.008 51 I CA -0.126 61.201 61.300 0.045 0.000 1.226 51 I CB 0.922 38.917 38.000 -0.009 0.000 1.371 51 I HN 0.493 nan 8.210 nan 0.000 0.468 52 F N 6.950 126.875 119.950 -0.042 0.000 2.402 52 F HA 0.532 5.058 4.527 -0.001 0.000 0.355 52 F C -0.056 175.731 175.800 -0.021 0.000 1.123 52 F CA -0.543 57.439 58.000 -0.030 0.000 1.021 52 F CB 0.583 39.567 39.000 -0.027 0.000 1.160 52 F HN 0.364 nan 8.300 nan 0.000 0.451 53 R N 6.799 127.250 120.500 -0.082 0.000 2.393 53 R HA 0.610 4.949 4.340 -0.001 0.000 0.310 53 R C -1.269 175.028 176.300 -0.006 0.000 0.968 53 R CA -0.876 55.231 56.100 0.011 0.000 0.867 53 R CB 2.053 32.324 30.300 -0.048 0.000 1.124 53 R HN 0.668 nan 8.270 nan 0.000 0.450 54 L N 1.724 123.021 121.223 0.124 0.000 2.334 54 L HA 0.437 4.776 4.340 -0.001 0.000 0.273 54 L C -0.155 176.748 176.870 0.056 0.000 1.013 54 L CA -0.886 54.028 54.840 0.123 0.000 0.816 54 L CB 1.932 44.109 42.059 0.197 0.000 1.278 54 L HN 0.470 nan 8.230 nan 0.000 0.431 55 E N 0.931 121.153 120.200 0.038 0.000 2.207 55 E HA 0.322 4.672 4.350 -0.001 0.000 0.270 55 E C -0.567 176.050 176.600 0.029 0.000 0.927 55 E CA -0.380 56.033 56.400 0.022 0.000 0.799 55 E CB 1.525 31.228 29.700 0.005 0.000 1.172 55 E HN 0.509 nan 8.360 nan 0.000 0.404 56 S N 3.594 119.308 115.700 0.022 0.000 3.755 56 S HA -0.128 4.341 4.470 -0.001 0.000 0.308 56 S C -1.963 172.654 174.600 0.028 0.000 0.816 56 S CA -0.011 58.203 58.200 0.022 0.000 1.342 56 S CB -1.544 61.666 63.200 0.017 0.000 1.606 56 S HN 0.443 nan 8.310 nan 0.000 0.476 57 P HA 0.298 nan 4.420 nan 0.000 0.274 57 P C -0.276 177.043 177.300 0.033 0.000 1.237 57 P CA -0.694 62.423 63.100 0.028 0.000 0.793 57 P CB 0.613 32.330 31.700 0.027 0.000 0.977 58 K N 2.350 122.766 120.400 0.027 0.000 2.363 58 K HA 0.238 4.557 4.320 -0.001 0.000 0.289 58 K C -0.550 176.071 176.600 0.036 0.000 1.063 58 K CA -0.087 56.216 56.287 0.027 0.000 0.967 58 K CB -0.174 32.337 32.500 0.018 0.000 0.987 58 K HN 0.335 nan 8.250 nan 0.000 0.473 59 I N 3.284 123.885 120.570 0.051 0.000 2.686 59 I HA 0.225 4.395 4.170 -0.001 0.000 0.295 59 I C -0.313 175.852 176.117 0.081 0.000 1.114 59 I CA -0.646 60.690 61.300 0.061 0.000 1.038 59 I CB 2.127 40.169 38.000 0.070 0.000 1.238 59 I HN 0.528 nan 8.210 nan 0.000 0.420 60 T N 3.249 117.845 114.554 0.070 0.000 2.841 60 T HA 0.411 4.761 4.350 -0.001 0.000 0.283 60 T C -0.334 174.420 174.700 0.089 0.000 1.000 60 T CA -0.505 61.644 62.100 0.081 0.000 0.977 60 T CB 1.849 70.739 68.868 0.037 0.000 0.979 60 T HN 0.549 nan 8.240 nan 0.000 0.446 61 S N 2.872 118.648 115.700 0.127 0.000 2.519 61 S HA 0.689 5.158 4.470 -0.001 0.000 0.309 61 S C -0.968 173.677 174.600 0.075 0.000 1.100 61 S CA -0.779 57.469 58.200 0.081 0.000 1.059 61 S CB 0.186 63.389 63.200 0.005 0.000 1.008 61 S HN 0.538 nan 8.310 nan 0.000 0.478 62 L N 5.750 127.008 121.223 0.058 0.000 2.305 62 L HA 0.599 4.939 4.340 -0.001 0.000 0.284 62 L C -0.709 176.053 176.870 -0.180 0.000 1.013 62 L CA -0.554 54.268 54.840 -0.030 0.000 0.819 62 L CB 1.353 43.492 42.059 0.132 0.000 1.227 62 L HN 0.559 nan 8.230 nan 0.000 0.417 63 I N 3.253 123.630 120.570 -0.322 0.000 2.330 63 I HA 0.366 4.535 4.170 -0.001 0.000 0.289 63 I C -0.523 175.298 176.117 -0.492 0.000 1.001 63 I CA -0.267 60.871 61.300 -0.271 0.000 1.193 63 I CB 1.054 38.971 38.000 -0.139 0.000 1.345 63 I HN 0.336 nan 8.210 nan 0.000 0.461 64 F N 4.622 124.562 119.950 -0.016 0.000 2.440 64 F HA 0.401 4.927 4.527 -0.001 0.000 0.328 64 F C 1.560 177.321 175.800 -0.065 0.000 1.070 64 F CA -0.729 57.244 58.000 -0.045 0.000 1.011 64 F CB 0.932 39.910 39.000 -0.037 0.000 1.226 64 F HN 0.340 nan 8.300 nan 0.000 0.491 65 K N 0.124 120.584 120.400 0.101 0.000 2.160 65 K HA -0.159 4.161 4.320 -0.001 0.000 0.206 65 K C 1.866 178.497 176.600 0.052 0.000 1.047 65 K CA 1.729 58.034 56.287 0.031 0.000 0.930 65 K CB -0.288 32.234 32.500 0.037 0.000 0.720 65 K HN 0.682 nan 8.250 nan 0.000 0.450 66 S N -0.481 115.272 115.700 0.087 0.000 2.555 66 S HA 0.018 4.488 4.470 -0.001 0.000 0.230 66 S C 1.497 176.127 174.600 0.050 0.000 0.978 66 S CA 0.687 58.920 58.200 0.054 0.000 0.934 66 S CB -0.042 63.179 63.200 0.036 0.000 0.766 66 S HN 0.490 nan 8.310 nan 0.000 0.533 67 G N 1.018 109.857 108.800 0.065 0.000 2.175 67 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.244 67 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.244 67 G C -0.013 174.927 174.900 0.067 0.000 0.982 67 G CA 0.247 45.374 45.100 0.045 0.000 0.641 67 G HN 0.726 nan 8.290 nan 0.000 0.527 68 K N 0.505 120.972 120.400 0.112 0.000 2.322 68 K HA 0.572 4.892 4.320 -0.001 0.000 0.283 68 K C 0.008 176.744 176.600 0.226 0.000 1.042 68 K CA -0.374 55.987 56.287 0.124 0.000 0.958 68 K CB 0.354 32.899 32.500 0.075 0.000 0.984 68 K HN 0.320 nan 8.250 nan 0.000 0.473 69 M N 4.950 124.642 119.600 0.153 0.000 2.321 69 M HA 0.262 4.742 4.480 -0.001 0.000 0.315 69 M C -1.622 174.776 176.300 0.163 0.000 1.052 69 M CA -0.846 54.546 55.300 0.153 0.000 0.936 69 M CB 1.779 34.402 32.600 0.039 0.000 1.639 69 M HN 0.285 nan 8.290 nan 0.000 0.433 70 V N 5.503 125.557 119.914 0.233 0.000 2.398 70 V HA 0.508 4.627 4.120 -0.001 0.000 0.286 70 V C -0.648 175.519 176.094 0.122 0.000 1.026 70 V CA -0.651 61.763 62.300 0.190 0.000 0.868 70 V CB 1.634 33.628 31.823 0.284 0.000 0.982 70 V HN 0.678 nan 8.190 nan 0.000 0.443 71 V N 4.135 124.095 119.914 0.078 0.000 2.448 71 V HA 0.633 4.753 4.120 -0.001 0.000 0.295 71 V C 0.071 176.197 176.094 0.053 0.000 1.025 71 V CA -0.222 62.110 62.300 0.053 0.000 0.859 71 V CB 1.935 33.773 31.823 0.026 0.000 0.988 71 V HN 0.926 nan 8.190 nan 0.000 0.431 72 T N 2.543 117.128 114.554 0.052 0.000 2.906 72 T HA 0.685 5.034 4.350 -0.001 0.000 0.295 72 T C 0.635 175.359 174.700 0.039 0.000 1.061 72 T CA 0.775 62.902 62.100 0.045 0.000 1.000 72 T CB 1.579 70.475 68.868 0.047 0.000 1.103 72 T HN 1.357 nan 8.240 nan 0.000 0.486 73 G N 1.780 110.600 108.800 0.034 0.000 2.352 73 G HA2 0.074 4.034 3.960 -0.001 0.000 0.204 73 G HA3 0.074 4.034 3.960 -0.001 0.000 0.204 73 G C 0.468 175.385 174.900 0.029 0.000 1.004 73 G CA 0.064 45.182 45.100 0.030 0.000 0.648 73 G HN 1.315 nan 8.290 nan 0.000 0.491 74 A N 0.394 123.232 122.820 0.030 0.000 2.445 74 A HA 0.643 4.963 4.320 -0.001 0.000 0.242 74 A C 0.956 178.557 177.584 0.027 0.000 1.075 74 A CA 1.168 53.222 52.037 0.028 0.000 0.777 74 A CB 0.275 19.291 19.000 0.026 0.000 1.013 74 A HN 0.400 nan 8.150 nan 0.000 0.493 75 K N 0.382 120.798 120.400 0.027 0.000 2.387 75 K HA 0.179 4.499 4.320 -0.001 0.000 0.203 75 K C -0.116 176.502 176.600 0.031 0.000 1.030 75 K CA 0.652 56.956 56.287 0.028 0.000 1.099 75 K CB 0.329 32.844 32.500 0.026 0.000 0.863 75 K HN 0.811 nan 8.250 nan 0.000 0.529 76 S N -1.576 114.141 115.700 0.029 0.000 2.588 76 S HA 0.103 4.572 4.470 -0.001 0.000 0.269 76 S C 0.958 175.574 174.600 0.026 0.000 1.157 76 S CA -0.491 57.727 58.200 0.030 0.000 0.824 76 S CB 1.290 64.507 63.200 0.028 0.000 1.126 76 S HN 0.102 nan 8.310 nan 0.000 0.464 77 T N -1.077 113.492 114.554 0.025 0.000 2.746 77 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 77 T C 1.072 175.782 174.700 0.017 0.000 1.039 77 T CA 1.808 63.920 62.100 0.021 0.000 1.142 77 T CB -0.948 67.931 68.868 0.019 0.000 0.866 77 T HN 0.605 nan 8.240 nan 0.000 0.444 78 D N 1.190 121.600 120.400 0.016 0.000 2.123 78 D HA -0.103 4.537 4.640 -0.001 0.000 0.196 78 D C 2.163 178.471 176.300 0.014 0.000 0.992 78 D CA 1.205 55.213 54.000 0.013 0.000 0.833 78 D CB -0.318 40.490 40.800 0.013 0.000 0.954 78 D HN 0.609 nan 8.370 nan 0.000 0.455 79 E N 0.030 120.240 120.200 0.017 0.000 2.077 79 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 79 E C 2.178 178.789 176.600 0.018 0.000 0.989 79 E CA 0.328 56.739 56.400 0.019 0.000 0.800 79 E CB -0.028 29.685 29.700 0.021 0.000 0.746 79 E HN 0.077 nan 8.360 nan 0.000 0.452 80 L N 1.180 122.414 121.223 0.018 0.000 1.994 80 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 80 L C 2.117 178.992 176.870 0.009 0.000 1.071 80 L CA 1.605 56.455 54.840 0.016 0.000 0.745 80 L CB -0.458 41.611 42.059 0.017 0.000 0.892 80 L HN 0.157 nan 8.230 nan 0.000 0.431 81 I N -0.567 120.008 120.570 0.008 0.000 2.226 81 I HA -0.331 3.839 4.170 -0.001 0.000 0.245 81 I C 2.439 178.557 176.117 0.002 0.000 1.100 81 I CA 1.505 62.807 61.300 0.003 0.000 1.374 81 I CB -0.388 37.614 38.000 0.004 0.000 1.057 81 I HN 0.290 nan 8.210 nan 0.000 0.413 82 K N 0.816 121.220 120.400 0.006 0.000 2.097 82 K HA -0.118 4.202 4.320 -0.001 0.000 0.205 82 K C 2.279 178.883 176.600 0.008 0.000 1.050 82 K CA 1.427 57.719 56.287 0.008 0.000 0.938 82 K CB -0.255 32.253 32.500 0.012 0.000 0.718 82 K HN 0.304 nan 8.250 nan 0.000 0.442 83 A N 1.144 123.969 122.820 0.010 0.000 1.902 83 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 83 A C 2.399 179.973 177.584 -0.017 0.000 1.181 83 A CA 1.378 53.421 52.037 0.010 0.000 0.623 83 A CB -0.689 18.322 19.000 0.018 0.000 0.818 83 A HN 0.063 nan 8.150 nan 0.000 0.443 84 V N 0.250 120.150 119.914 -0.022 0.000 2.295 84 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 84 V C 2.478 178.541 176.094 -0.052 0.000 1.049 84 V CA 2.401 64.675 62.300 -0.044 0.000 1.024 84 V CB -0.672 31.134 31.823 -0.028 0.000 0.648 84 V HN 0.550 nan 8.190 nan 0.000 0.447 85 K N -0.347 120.036 120.400 -0.029 0.000 2.057 85 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 85 K C 2.398 178.983 176.600 -0.026 0.000 1.049 85 K CA 1.596 57.868 56.287 -0.025 0.000 0.931 85 K CB -0.264 32.229 32.500 -0.011 0.000 0.714 85 K HN 0.306 nan 8.250 nan 0.000 0.440 86 R N 1.196 121.687 120.500 -0.014 0.000 2.073 86 R HA -0.106 4.234 4.340 -0.001 0.000 0.234 86 R C 2.242 178.528 176.300 -0.023 0.000 1.134 86 R CA 1.301 57.405 56.100 0.007 0.000 0.952 86 R CB -0.218 30.105 30.300 0.037 0.000 0.850 86 R HN 0.126 nan 8.270 nan 0.000 0.433 87 I N 0.532 121.034 120.570 -0.113 0.000 2.142 87 I HA -0.312 3.858 4.170 -0.001 0.000 0.240 87 I C 2.285 178.250 176.117 -0.253 0.000 1.078 87 I CA 1.379 62.475 61.300 -0.340 0.000 1.343 87 I CB -0.234 37.486 38.000 -0.467 0.000 1.046 87 I HN 0.217 nan 8.210 nan 0.000 0.405 88 I N 0.578 121.057 120.570 -0.151 0.000 2.208 88 I HA -0.330 3.839 4.170 -0.001 0.000 0.245 88 I C 2.633 178.720 176.117 -0.051 0.000 1.097 88 I CA 1.408 62.651 61.300 -0.095 0.000 1.363 88 I CB -0.409 37.552 38.000 -0.064 0.000 1.051 88 I HN 0.217 nan 8.210 nan 0.000 0.413 89 K N 0.581 120.961 120.400 -0.034 0.000 2.032 89 K HA -0.204 4.115 4.320 -0.001 0.000 0.209 89 K C 2.082 178.684 176.600 0.004 0.000 1.048 89 K CA 2.195 58.474 56.287 -0.014 0.000 0.927 89 K CB -0.107 32.391 32.500 -0.004 0.000 0.712 89 K HN 0.259 nan 8.250 nan 0.000 0.441 90 T N 2.018 116.604 114.554 0.053 0.000 2.674 90 T HA -0.125 4.225 4.350 -0.001 0.000 0.265 90 T C 1.821 176.641 174.700 0.199 0.000 1.039 90 T CA 1.478 63.679 62.100 0.167 0.000 1.150 90 T CB -0.245 68.847 68.868 0.372 0.000 0.864 90 T HN 0.166 nan 8.240 nan 0.000 0.427 91 L N 0.563 121.857 121.223 0.118 0.000 2.081 91 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 91 L C 2.696 179.620 176.870 0.089 0.000 1.080 91 L CA 1.518 56.426 54.840 0.112 0.000 0.754 91 L CB -0.609 41.449 42.059 -0.001 0.000 0.893 91 L HN 0.276 nan 8.230 nan 0.000 0.433 92 K N 0.450 120.868 120.400 0.030 0.000 2.001 92 K HA -0.218 4.102 4.320 -0.001 0.000 0.208 92 K C 2.131 178.714 176.600 -0.029 0.000 1.048 92 K CA 1.366 57.654 56.287 0.002 0.000 0.932 92 K CB -0.197 32.292 32.500 -0.018 0.000 0.715 92 K HN 0.168 nan 8.250 nan 0.000 0.437 93 K N 0.379 120.722 120.400 -0.095 0.000 2.286 93 K HA -0.188 4.131 4.320 -0.001 0.000 0.203 93 K C 0.572 176.939 176.600 -0.387 0.000 1.045 93 K CA 1.498 57.619 56.287 -0.277 0.000 0.935 93 K CB 0.004 32.249 32.500 -0.425 0.000 0.737 93 K HN 0.163 nan 8.250 nan 0.000 0.460 94 Y N -1.062 119.258 120.300 0.033 0.000 2.681 94 Y HA 0.292 4.842 4.550 0.000 0.000 0.267 94 Y C 1.124 177.039 175.900 0.024 0.000 1.166 94 Y CA 0.060 58.179 58.100 0.032 0.000 1.209 94 Y CB 1.427 39.914 38.460 0.046 0.000 1.161 94 Y HN 0.282 nan 8.280 nan 0.000 0.534 95 G N -0.036 108.833 108.800 0.114 0.000 2.617 95 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.197 95 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.197 95 G C 0.352 175.282 174.900 0.050 0.000 1.017 95 G CA -0.137 45.011 45.100 0.079 0.000 0.713 95 G HN 0.223 nan 8.290 nan 0.000 0.481 96 M N 1.086 120.714 119.600 0.047 0.000 2.274 96 M HA 0.847 5.326 4.480 -0.001 0.000 0.344 96 M C -0.331 175.977 176.300 0.013 0.000 1.161 96 M CA -0.320 54.995 55.300 0.025 0.000 1.126 96 M CB 1.232 33.842 32.600 0.017 0.000 1.522 96 M HN -0.011 nan 8.290 nan 0.000 0.461 97 Q N 2.458 122.262 119.800 0.008 0.000 2.301 97 Q HA 0.677 5.017 4.340 -0.001 0.000 0.267 97 Q C -1.504 174.496 176.000 -0.001 0.000 1.035 97 Q CA -0.687 55.118 55.803 0.002 0.000 0.856 97 Q CB 2.265 31.005 28.738 0.004 0.000 1.337 97 Q HN 0.762 nan 8.270 nan 0.000 0.450 98 L N 0.686 121.907 121.223 -0.004 0.000 2.333 98 L HA 0.384 4.724 4.340 -0.001 0.000 0.280 98 L C 1.144 178.011 176.870 -0.004 0.000 1.004 98 L CA 0.020 54.857 54.840 -0.005 0.000 0.820 98 L CB 1.839 43.893 42.059 -0.009 0.000 1.247 98 L HN 0.621 nan 8.230 nan 0.000 0.416 99 T N 0.619 115.171 114.554 -0.003 0.000 2.851 99 T HA 0.208 4.558 4.350 -0.001 0.000 0.262 99 T C 0.687 175.385 174.700 -0.003 0.000 1.043 99 T CA 1.015 63.114 62.100 -0.002 0.000 1.140 99 T CB 0.096 68.964 68.868 -0.001 0.000 0.872 99 T HN 0.709 nan 8.240 nan 0.000 0.446 100 G N 0.365 109.163 108.800 -0.003 0.000 2.949 100 G HA2 0.541 4.501 3.960 -0.001 0.000 0.285 100 G HA3 0.541 4.501 3.960 -0.001 0.000 0.285 100 G C -1.486 173.411 174.900 -0.005 0.000 1.395 100 G CA -0.850 44.248 45.100 -0.004 0.000 0.901 100 G HN -0.139 nan 8.290 nan 0.000 0.519 101 K N 2.110 122.507 120.400 -0.005 0.000 2.412 101 K HA 0.229 4.549 4.320 -0.001 0.000 0.284 101 K C -1.967 174.630 176.600 -0.006 0.000 1.046 101 K CA -1.106 55.178 56.287 -0.006 0.000 0.999 101 K CB 0.862 33.359 32.500 -0.005 0.000 0.941 101 K HN 0.339 nan 8.250 nan 0.000 0.474 102 P HA 0.166 nan 4.420 nan 0.000 0.275 102 P C -0.580 176.718 177.300 -0.005 0.000 1.227 102 P CA -0.235 62.861 63.100 -0.007 0.000 0.781 102 P CB 0.943 32.637 31.700 -0.011 0.000 0.906 103 K N 2.242 122.641 120.400 -0.002 0.000 2.118 103 K HA 0.528 4.848 4.320 -0.001 0.000 0.267 103 K C 0.013 176.614 176.600 0.001 0.000 0.991 103 K CA -0.767 55.520 56.287 -0.000 0.000 0.916 103 K CB 1.118 33.618 32.500 0.000 0.000 1.041 103 K HN 0.443 nan 8.250 nan 0.000 0.455 104 I N 2.799 123.370 120.570 0.002 0.000 2.362 104 I HA 0.159 4.329 4.170 -0.001 0.000 0.289 104 I C -0.457 175.665 176.117 0.008 0.000 0.994 104 I CA -0.556 60.747 61.300 0.005 0.000 1.158 104 I CB 1.572 39.575 38.000 0.004 0.000 1.315 104 I HN 0.383 nan 8.210 nan 0.000 0.451 105 Q N 6.549 126.355 119.800 0.010 0.000 2.331 105 Q HA 0.552 4.892 4.340 -0.001 0.000 0.267 105 Q C -0.761 175.247 176.000 0.014 0.000 1.006 105 Q CA -0.770 55.039 55.803 0.010 0.000 0.818 105 Q CB 3.116 31.858 28.738 0.007 0.000 1.276 105 Q HN 0.572 nan 8.270 nan 0.000 0.450 106 I N 3.070 123.649 120.570 0.015 0.000 2.533 106 I HA -0.079 4.091 4.170 -0.001 0.000 0.284 106 I C 1.067 177.195 176.117 0.018 0.000 1.109 106 I CA 0.035 61.346 61.300 0.019 0.000 1.412 106 I CB 0.827 38.840 38.000 0.021 0.000 1.396 106 I HN 0.595 nan 8.210 nan 0.000 0.543 107 Q N 4.528 124.340 119.800 0.020 0.000 2.259 107 Q HA 0.184 4.524 4.340 -0.001 0.000 0.201 107 Q C 0.314 176.325 176.000 0.019 0.000 0.938 107 Q CA 0.802 56.615 55.803 0.017 0.000 0.872 107 Q CB 0.319 29.068 28.738 0.019 0.000 0.971 107 Q HN 0.733 nan 8.270 nan 0.000 0.494 108 N N -0.714 117.999 118.700 0.023 0.000 2.636 108 N HA 0.333 5.073 4.740 -0.001 0.000 0.261 108 N C -1.675 173.851 175.510 0.027 0.000 1.195 108 N CA -0.264 52.800 53.050 0.024 0.000 0.902 108 N CB 1.586 40.087 38.487 0.023 0.000 1.627 108 N HN -0.101 nan 8.380 nan 0.000 0.491 109 I N 2.249 122.836 120.570 0.028 0.000 2.436 109 I HA 0.369 4.538 4.170 -0.001 0.000 0.289 109 I C -0.574 175.560 176.117 0.029 0.000 1.010 109 I CA -0.898 60.420 61.300 0.030 0.000 1.098 109 I CB 2.111 40.132 38.000 0.034 0.000 1.266 109 I HN 0.175 nan 8.210 nan 0.000 0.434 110 V N 5.441 125.372 119.914 0.029 0.000 2.417 110 V HA 0.800 4.920 4.120 -0.001 0.000 0.291 110 V C 0.120 176.231 176.094 0.028 0.000 1.024 110 V CA -0.309 62.009 62.300 0.030 0.000 0.861 110 V CB 1.447 33.290 31.823 0.034 0.000 0.985 110 V HN 0.858 nan 8.190 nan 0.000 0.436 111 A N 3.851 126.685 122.820 0.024 0.000 2.479 111 A HA 0.991 5.311 4.320 -0.001 0.000 0.296 111 A C -0.224 177.372 177.584 0.020 0.000 1.121 111 A CA -0.393 51.651 52.037 0.012 0.000 0.743 111 A CB 2.141 21.132 19.000 -0.015 0.000 1.323 111 A HN 0.973 nan 8.150 nan 0.000 0.415 112 S N -0.511 115.196 115.700 0.012 0.000 2.648 112 S HA 0.944 5.414 4.470 -0.001 0.000 0.305 112 S C -0.315 174.282 174.600 -0.004 0.000 1.094 112 S CA -0.078 58.137 58.200 0.024 0.000 0.983 112 S CB 1.812 65.029 63.200 0.028 0.000 1.101 112 S HN 2.331 nan 8.310 nan 0.000 0.514 113 A N 0.782 123.604 122.820 0.003 0.000 2.587 113 A HA 0.788 5.108 4.320 -0.001 0.000 0.293 113 A C -1.445 176.118 177.584 -0.034 0.000 1.087 113 A CA -0.895 51.127 52.037 -0.024 0.000 0.692 113 A CB 1.301 20.282 19.000 -0.031 0.000 1.291 113 A HN 0.775 nan 8.150 nan 0.000 0.407 114 N N 0.666 119.323 118.700 -0.071 0.000 2.483 114 N HA 0.510 5.250 4.740 -0.001 0.000 0.267 114 N C 0.449 175.865 175.510 -0.157 0.000 0.998 114 N CA -0.451 52.497 53.050 -0.170 0.000 0.918 114 N CB 1.204 39.514 38.487 -0.296 0.000 1.215 114 N HN 0.534 nan 8.380 nan 0.000 0.500 115 L N 1.443 122.586 121.223 -0.132 0.000 2.395 115 L HA 0.071 4.411 4.340 -0.001 0.000 0.218 115 L C 0.126 176.976 176.870 -0.032 0.000 1.130 115 L CA 0.288 55.074 54.840 -0.091 0.000 0.826 115 L CB -0.336 41.749 42.059 0.044 0.000 0.941 115 L HN 0.742 nan 8.230 nan 0.000 0.451 116 H N -0.503 118.528 119.070 -0.065 0.000 2.862 116 H HA -0.105 4.451 4.556 -0.001 0.000 0.290 116 H C -0.422 174.902 175.328 -0.006 0.000 1.211 116 H CA 0.838 56.855 56.048 -0.051 0.000 1.140 116 H CB -1.739 27.967 29.762 -0.094 0.000 1.341 116 H HN 0.297 nan 8.280 nan 0.000 0.392 117 V N -3.017 116.934 119.914 0.063 0.000 3.178 117 V HA 0.603 4.723 4.120 -0.001 0.000 0.302 117 V C 0.346 176.459 176.094 0.033 0.000 1.262 117 V CA -1.225 61.121 62.300 0.076 0.000 1.030 117 V CB 3.075 34.979 31.823 0.134 0.000 1.074 117 V HN 0.081 nan 8.190 nan 0.000 0.438 118 I N 1.858 122.441 120.570 0.021 0.000 2.472 118 I HA 0.487 4.657 4.170 -0.001 0.000 0.290 118 I C -0.412 175.700 176.117 -0.008 0.000 1.016 118 I CA -0.677 60.624 61.300 0.003 0.000 1.348 118 I CB 1.817 39.817 38.000 -0.000 0.000 1.417 118 I HN 0.510 nan 8.210 nan 0.000 0.521 119 V N 5.584 125.483 119.914 -0.024 0.000 2.398 119 V HA 0.218 4.337 4.120 -0.001 0.000 0.286 119 V C 0.177 176.220 176.094 -0.084 0.000 1.026 119 V CA -0.820 61.447 62.300 -0.056 0.000 0.868 119 V CB 1.512 33.295 31.823 -0.067 0.000 0.982 119 V HN 0.629 nan 8.190 nan 0.000 0.443 120 N N 4.452 123.097 118.700 -0.092 0.000 2.482 120 N HA 0.248 4.988 4.740 -0.001 0.000 0.242 120 N C 0.790 176.188 175.510 -0.186 0.000 1.100 120 N CA -0.022 52.967 53.050 -0.101 0.000 0.946 120 N CB 0.819 39.269 38.487 -0.062 0.000 1.227 120 N HN 0.679 nan 8.380 nan 0.000 0.508 121 L N 1.625 122.665 121.223 -0.305 0.000 2.093 121 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 121 L C 1.532 178.023 176.870 -0.631 0.000 1.085 121 L CA 0.834 55.301 54.840 -0.621 0.000 0.755 121 L CB -0.166 41.241 42.059 -1.086 0.000 0.904 121 L HN 0.427 nan 8.230 nan 0.000 0.435 122 D N 0.452 120.662 120.400 -0.315 0.000 2.123 122 D HA -0.224 4.416 4.640 -0.001 0.000 0.196 122 D C 2.122 178.401 176.300 -0.035 0.000 0.992 122 D CA 1.420 55.411 54.000 -0.014 0.000 0.833 122 D CB 0.079 40.958 40.800 0.131 0.000 0.954 122 D HN 0.294 nan 8.370 nan 0.000 0.455 123 K N 0.694 121.071 120.400 -0.039 0.000 2.062 123 K HA -0.023 4.297 4.320 -0.001 0.000 0.205 123 K C 2.098 178.677 176.600 -0.035 0.000 1.051 123 K CA 0.973 57.267 56.287 0.011 0.000 0.941 123 K CB 0.031 32.531 32.500 0.001 0.000 0.719 123 K HN -0.038 nan 8.250 nan 0.000 0.440 124 A N 1.193 123.941 122.820 -0.120 0.000 1.933 124 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 124 A C 2.304 179.803 177.584 -0.141 0.000 1.175 124 A CA 1.774 53.734 52.037 -0.128 0.000 0.628 124 A CB -0.777 18.118 19.000 -0.175 0.000 0.814 124 A HN 0.474 nan 8.150 nan 0.000 0.444 125 A N -1.340 121.327 122.820 -0.255 0.000 1.978 125 A HA -0.059 4.260 4.320 -0.001 0.000 0.220 125 A C 1.768 179.112 177.584 -0.399 0.000 1.170 125 A CA 1.478 53.305 52.037 -0.351 0.000 0.636 125 A CB -0.671 18.040 19.000 -0.482 0.000 0.810 125 A HN 0.566 nan 8.150 nan 0.000 0.448 126 F N -1.489 118.490 119.950 0.050 0.000 2.695 126 F HA 0.307 4.834 4.527 -0.000 0.000 0.303 126 F C 1.395 177.213 175.800 0.029 0.000 1.091 126 F CA -0.081 57.945 58.000 0.044 0.000 1.300 126 F CB 0.398 39.422 39.000 0.041 0.000 1.071 126 F HN 0.059 nan 8.300 nan 0.000 0.578 127 L N -0.748 120.554 121.223 0.131 0.000 2.672 127 L HA 0.253 4.593 4.340 -0.001 0.000 0.236 127 L C 0.486 177.392 176.870 0.060 0.000 1.092 127 L CA 0.111 55.004 54.840 0.087 0.000 0.887 127 L CB 0.267 42.355 42.059 0.049 0.000 1.168 127 L HN -0.003 nan 8.230 nan 0.000 0.502 128 L N -0.406 120.847 121.223 0.050 0.000 2.454 128 L HA 0.284 4.624 4.340 -0.001 0.000 0.256 128 L C 0.701 177.651 176.870 0.134 0.000 1.136 128 L CA -0.381 54.505 54.840 0.077 0.000 0.804 128 L CB 0.844 42.939 42.059 0.060 0.000 1.181 128 L HN -0.017 nan 8.230 nan 0.000 0.469 129 E N 0.204 120.522 120.200 0.197 0.000 2.961 129 E HA 0.135 4.485 4.350 -0.001 0.000 0.254 129 E C -0.363 176.310 176.600 0.122 0.000 1.192 129 E CA -0.616 55.867 56.400 0.139 0.000 1.069 129 E CB 0.306 30.069 29.700 0.106 0.000 1.338 129 E HN 0.537 nan 8.360 nan 0.000 0.596 130 N N 2.017 120.713 118.700 -0.007 0.000 2.860 130 N HA -0.253 4.486 4.740 -0.001 0.000 0.284 130 N C -0.254 175.168 175.510 -0.147 0.000 0.991 130 N CA 0.506 53.482 53.050 -0.124 0.000 0.858 130 N CB -1.265 37.066 38.487 -0.260 0.000 0.933 130 N HN 0.393 nan 8.380 nan 0.000 0.593 131 N N 0.015 118.709 118.700 -0.011 0.000 2.647 131 N HA 0.499 5.238 4.740 -0.001 0.000 0.266 131 N C -1.394 174.132 175.510 0.026 0.000 1.373 131 N CA -1.018 52.050 53.050 0.029 0.000 0.807 131 N CB 1.626 40.199 38.487 0.144 0.000 1.513 131 N HN 0.152 nan 8.380 nan 0.000 0.505 132 M N 1.594 121.219 119.600 0.041 0.000 2.253 132 M HA 0.364 4.844 4.480 -0.001 0.000 0.314 132 M C -2.214 174.173 176.300 0.145 0.000 1.019 132 M CA -0.737 54.595 55.300 0.053 0.000 0.932 132 M CB 1.341 33.952 32.600 0.018 0.000 1.606 132 M HN 0.709 nan 8.290 nan 0.000 0.430 133 Y N 3.888 124.161 120.300 -0.044 0.000 2.445 133 Y HA 0.465 5.014 4.550 -0.001 0.000 0.332 133 Y C -1.576 174.310 175.900 -0.022 0.000 1.037 133 Y CA -0.651 57.423 58.100 -0.044 0.000 1.296 133 Y CB 0.937 39.317 38.460 -0.133 0.000 1.099 133 Y HN 0.763 nan 8.280 nan 0.000 0.496 134 E N 8.289 128.303 120.200 -0.310 0.000 2.873 134 E HA 0.422 4.771 4.350 -0.001 0.000 0.232 134 E C -2.241 174.178 176.600 -0.302 0.000 1.123 134 E CA -2.471 53.758 56.400 -0.285 0.000 0.809 134 E CB 1.033 30.681 29.700 -0.086 0.000 1.366 134 E HN 0.315 nan 8.360 nan 0.000 0.400 135 P HA -0.217 nan 4.420 nan 0.000 0.217 135 P C 0.565 177.789 177.300 -0.127 0.000 1.148 135 P CA 1.156 64.067 63.100 -0.315 0.000 0.834 135 P CB 0.475 31.971 31.700 -0.340 0.000 0.783 136 E N -0.767 119.369 120.200 -0.107 0.000 2.418 136 E HA -0.104 4.246 4.350 -0.001 0.000 0.197 136 E C 1.908 178.502 176.600 -0.011 0.000 1.026 136 E CA 0.754 57.127 56.400 -0.046 0.000 0.862 136 E CB 0.106 29.783 29.700 -0.038 0.000 0.799 136 E HN 0.426 nan 8.360 nan 0.000 0.518 137 Q N -1.152 118.651 119.800 0.005 0.000 2.442 137 Q HA 0.139 4.479 4.340 -0.001 0.000 0.228 137 Q C 0.290 176.392 176.000 0.170 0.000 0.902 137 Q CA 0.268 56.111 55.803 0.066 0.000 0.933 137 Q CB 0.699 29.472 28.738 0.057 0.000 1.071 137 Q HN 0.103 nan 8.270 nan 0.000 0.562 138 F N 2.164 122.109 119.950 -0.009 0.000 2.588 138 F HA 0.353 4.880 4.527 -0.001 0.000 0.314 138 F C -2.221 173.621 175.800 0.071 0.000 1.134 138 F CA -2.301 55.724 58.000 0.041 0.000 0.961 138 F CB 1.958 40.979 39.000 0.035 0.000 1.239 138 F HN -0.216 nan 8.300 nan 0.000 0.448 139 P HA 0.129 nan 4.420 nan 0.000 0.230 139 P C 0.399 177.613 177.300 -0.143 0.000 1.158 139 P CA 0.827 63.778 63.100 -0.249 0.000 0.769 139 P CB 0.402 32.006 31.700 -0.159 0.000 0.807 140 G N -0.098 108.352 108.800 -0.583 0.000 2.820 140 G HA2 0.545 4.505 3.960 -0.001 0.000 0.291 140 G HA3 0.545 4.505 3.960 -0.001 0.000 0.291 140 G C -1.513 173.546 174.900 0.266 0.000 1.323 140 G CA -0.750 44.211 45.100 -0.232 0.000 1.055 140 G HN 0.206 nan 8.290 nan 0.000 0.520 141 L N 0.030 121.299 121.223 0.077 0.000 2.295 141 L HA 0.649 4.989 4.340 -0.001 0.000 0.285 141 L C -0.687 176.235 176.870 0.087 0.000 1.035 141 L CA -0.784 54.128 54.840 0.119 0.000 0.806 141 L CB 0.999 43.001 42.059 -0.094 0.000 1.214 141 L HN 0.302 nan 8.230 nan 0.000 0.426 142 I N 5.060 125.685 120.570 0.092 0.000 2.354 142 I HA 0.248 4.418 4.170 -0.001 0.000 0.292 142 I C -1.313 174.847 176.117 0.072 0.000 0.989 142 I CA -0.584 60.722 61.300 0.010 0.000 1.188 142 I CB 1.441 39.371 38.000 -0.117 0.000 1.342 142 I HN 0.537 nan 8.210 nan 0.000 0.457 143 Y N 6.587 126.852 120.300 -0.058 0.000 2.331 143 Y HA 0.433 4.982 4.550 -0.001 0.000 0.334 143 Y C -0.268 175.610 175.900 -0.037 0.000 0.960 143 Y CA -0.878 57.197 58.100 -0.042 0.000 1.130 143 Y CB 1.206 39.644 38.460 -0.037 0.000 1.164 143 Y HN 0.478 nan 8.280 nan 0.000 0.458 144 R N 7.751 127.973 120.500 -0.463 0.000 2.205 144 R HA 0.375 4.714 4.340 -0.001 0.000 0.342 144 R C -0.916 175.097 176.300 -0.478 0.000 1.058 144 R CA -0.400 55.506 56.100 -0.324 0.000 0.904 144 R CB 0.460 30.617 30.300 -0.239 0.000 1.089 144 R HN 0.909 nan 8.270 nan 0.000 0.471 145 M N 3.879 123.366 119.600 -0.188 0.000 2.318 145 M HA 0.169 4.648 4.480 -0.001 0.000 0.347 145 M C -0.257 176.030 176.300 -0.022 0.000 1.175 145 M CA -0.190 55.094 55.300 -0.026 0.000 1.075 145 M CB 1.436 34.166 32.600 0.217 0.000 1.614 145 M HN 0.603 nan 8.290 nan 0.000 0.456 146 D N 2.252 122.651 120.400 -0.001 0.000 2.259 146 D HA 0.083 4.723 4.640 -0.001 0.000 0.216 146 D C -0.380 175.933 176.300 0.021 0.000 0.961 146 D CA 1.085 55.084 54.000 -0.003 0.000 0.878 146 D CB 0.456 41.251 40.800 -0.009 0.000 1.009 146 D HN 0.625 nan 8.370 nan 0.000 0.490 147 E N 1.361 121.588 120.200 0.044 0.000 2.279 147 E HA 0.236 4.586 4.350 -0.001 0.000 0.252 147 E C -2.434 174.200 176.600 0.058 0.000 0.894 147 E CA -1.717 54.708 56.400 0.043 0.000 0.785 147 E CB 2.952 32.673 29.700 0.035 0.000 1.237 147 E HN 0.039 nan 8.360 nan 0.000 0.418 148 P HA 0.070 nan 4.420 nan 0.000 0.275 148 P C -0.472 176.851 177.300 0.039 0.000 1.266 148 P CA -0.526 62.600 63.100 0.042 0.000 0.793 148 P CB 0.850 32.577 31.700 0.045 0.000 1.074 149 R N 0.794 121.309 120.500 0.025 0.000 2.612 149 R HA 0.337 4.677 4.340 -0.001 0.000 0.273 149 R C -0.154 176.155 176.300 0.015 0.000 1.376 149 R CA -0.249 55.859 56.100 0.013 0.000 1.171 149 R CB -1.002 29.300 30.300 0.004 0.000 1.151 149 R HN 0.372 nan 8.270 nan 0.000 0.560 150 V N -0.039 119.889 119.914 0.023 0.000 3.160 150 V HA 0.667 4.787 4.120 -0.001 0.000 0.310 150 V C -0.830 175.277 176.094 0.022 0.000 1.181 150 V CA -0.974 61.342 62.300 0.027 0.000 1.047 150 V CB 2.278 34.129 31.823 0.045 0.000 1.068 150 V HN 0.082 nan 8.190 nan 0.000 0.441 151 V N 2.446 122.370 119.914 0.017 0.000 2.555 151 V HA 0.575 4.695 4.120 -0.001 0.000 0.302 151 V C -0.351 175.763 176.094 0.034 0.000 1.038 151 V CA -0.447 61.857 62.300 0.006 0.000 0.887 151 V CB 1.508 33.314 31.823 -0.029 0.000 0.991 151 V HN 0.787 nan 8.190 nan 0.000 0.434 152 L N 5.528 126.790 121.223 0.065 0.000 2.329 152 L HA 0.634 4.973 4.340 -0.001 0.000 0.279 152 L C -0.843 176.035 176.870 0.013 0.000 1.014 152 L CA -0.594 54.283 54.840 0.062 0.000 0.814 152 L CB 1.824 43.947 42.059 0.107 0.000 1.257 152 L HN 0.371 nan 8.230 nan 0.000 0.424 153 L N 4.663 125.875 121.223 -0.019 0.000 2.305 153 L HA 0.587 4.927 4.340 -0.001 0.000 0.284 153 L C -0.653 176.064 176.870 -0.255 0.000 1.013 153 L CA -0.364 54.408 54.840 -0.114 0.000 0.819 153 L CB 1.839 43.892 42.059 -0.010 0.000 1.227 153 L HN 0.494 nan 8.230 nan 0.000 0.417 154 I N 3.075 123.427 120.570 -0.363 0.000 2.447 154 I HA 0.407 4.577 4.170 -0.001 0.000 0.287 154 I C -0.720 175.142 176.117 -0.425 0.000 1.023 154 I CA -0.272 60.858 61.300 -0.283 0.000 1.083 154 I CB 1.622 39.536 38.000 -0.145 0.000 1.245 154 I HN 0.329 nan 8.210 nan 0.000 0.434 155 F N 2.630 122.574 119.950 -0.010 0.000 2.483 155 F HA 0.238 4.764 4.527 -0.001 0.000 0.329 155 F C 1.706 177.465 175.800 -0.069 0.000 1.064 155 F CA -0.470 57.501 58.000 -0.048 0.000 0.986 155 F CB 1.725 40.692 39.000 -0.055 0.000 1.218 155 F HN 0.547 nan 8.300 nan 0.000 0.484 156 S N -0.626 115.144 115.700 0.118 0.000 2.419 156 S HA -0.201 4.269 4.470 -0.001 0.000 0.235 156 S C 1.825 176.441 174.600 0.028 0.000 1.019 156 S CA 1.309 59.523 58.200 0.023 0.000 0.982 156 S CB -0.916 62.290 63.200 0.011 0.000 0.789 156 S HN 0.699 nan 8.310 nan 0.000 0.490 157 S N 0.399 116.130 115.700 0.051 0.000 2.515 157 S HA 0.371 4.841 4.470 -0.001 0.000 0.231 157 S C 1.708 176.302 174.600 -0.010 0.000 0.987 157 S CA 0.721 58.923 58.200 0.004 0.000 0.936 157 S CB -0.718 62.466 63.200 -0.026 0.000 0.766 157 S HN 1.543 nan 8.310 nan 0.000 0.528 158 G N 0.957 109.773 108.800 0.026 0.000 2.195 158 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.224 158 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.224 158 G C 0.000 174.908 174.900 0.013 0.000 0.990 158 G CA 0.110 45.211 45.100 0.003 0.000 0.639 158 G HN 0.767 nan 8.290 nan 0.000 0.514 159 K N 0.415 120.853 120.400 0.063 0.000 2.295 159 K HA 0.695 5.014 4.320 -0.001 0.000 0.270 159 K C 0.249 177.005 176.600 0.261 0.000 1.011 159 K CA 0.001 56.351 56.287 0.105 0.000 0.953 159 K CB 0.229 32.764 32.500 0.060 0.000 0.956 159 K HN 0.290 nan 8.250 nan 0.000 0.477 160 M N 2.402 122.121 119.600 0.199 0.000 2.569 160 M HA 0.314 4.793 4.480 -0.001 0.000 0.279 160 M C -1.587 174.816 176.300 0.173 0.000 1.253 160 M CA -1.090 54.315 55.300 0.176 0.000 0.867 160 M CB 2.532 35.173 32.600 0.070 0.000 1.727 160 M HN 0.252 nan 8.290 nan 0.000 0.467 161 V N 2.476 122.486 119.914 0.159 0.000 2.540 161 V HA 0.608 4.727 4.120 -0.001 0.000 0.302 161 V C -1.182 174.956 176.094 0.074 0.000 1.035 161 V CA -0.632 61.747 62.300 0.133 0.000 0.873 161 V CB 2.131 34.067 31.823 0.190 0.000 0.992 161 V HN 0.605 nan 8.190 nan 0.000 0.428 162 I N 3.562 124.163 120.570 0.052 0.000 2.418 162 I HA 0.638 4.808 4.170 -0.001 0.000 0.287 162 I C 0.014 176.152 176.117 0.034 0.000 1.008 162 I CA 0.078 61.401 61.300 0.038 0.000 1.104 162 I CB 2.098 40.113 38.000 0.024 0.000 1.264 162 I HN 0.651 nan 8.210 nan 0.000 0.438 163 T N 3.165 117.738 114.554 0.030 0.000 2.906 163 T HA 0.686 5.035 4.350 -0.001 0.000 0.295 163 T C 0.504 175.216 174.700 0.020 0.000 1.061 163 T CA 0.252 62.367 62.100 0.025 0.000 1.000 163 T CB 1.528 70.408 68.868 0.021 0.000 1.103 163 T HN 1.004 nan 8.240 nan 0.000 0.486 164 G N 1.441 110.252 108.800 0.018 0.000 2.278 164 G HA2 0.085 4.044 3.960 -0.001 0.000 0.210 164 G HA3 0.085 4.044 3.960 -0.001 0.000 0.210 164 G C 0.433 175.344 174.900 0.019 0.000 1.000 164 G CA 0.085 45.194 45.100 0.015 0.000 0.635 164 G HN 1.304 nan 8.290 nan 0.000 0.495 165 A N 0.196 123.031 122.820 0.025 0.000 2.351 165 A HA 0.724 5.044 4.320 -0.001 0.000 0.257 165 A C 0.991 178.592 177.584 0.028 0.000 1.087 165 A CA 0.970 53.024 52.037 0.030 0.000 0.798 165 A CB 0.444 19.466 19.000 0.037 0.000 1.033 165 A HN 0.337 nan 8.150 nan 0.000 0.488 166 K N 0.146 120.563 120.400 0.028 0.000 2.373 166 K HA 0.136 4.455 4.320 -0.001 0.000 0.200 166 K C -0.112 176.506 176.600 0.030 0.000 1.054 166 K CA 0.326 56.629 56.287 0.026 0.000 1.065 166 K CB 0.566 33.077 32.500 0.019 0.000 0.886 166 K HN 0.670 nan 8.250 nan 0.000 0.546 167 R N 0.303 120.825 120.500 0.037 0.000 2.686 167 R HA 0.135 4.475 4.340 -0.001 0.000 0.283 167 R C 0.229 176.567 176.300 0.063 0.000 0.978 167 R CA -0.405 55.720 56.100 0.042 0.000 0.897 167 R CB 1.747 32.068 30.300 0.036 0.000 1.192 167 R HN 0.009 nan 8.270 nan 0.000 0.457 168 E N 1.537 121.782 120.200 0.074 0.000 2.153 168 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 168 E C 0.778 177.488 176.600 0.185 0.000 0.988 168 E CA 2.235 58.712 56.400 0.128 0.000 0.811 168 E CB 0.184 29.958 29.700 0.124 0.000 0.746 168 E HN 0.665 nan 8.360 nan 0.000 0.466 169 D N 0.287 120.749 120.400 0.103 0.000 2.219 169 D HA -0.203 4.437 4.640 -0.001 0.000 0.205 169 D C 1.392 177.760 176.300 0.114 0.000 0.970 169 D CA 1.163 55.218 54.000 0.093 0.000 0.851 169 D CB -0.433 40.382 40.800 0.025 0.000 0.943 169 D HN 0.421 nan 8.370 nan 0.000 0.488 170 E N 0.388 120.642 120.200 0.089 0.000 2.072 170 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 170 E C 2.318 178.969 176.600 0.085 0.000 0.985 170 E CA 0.853 57.297 56.400 0.074 0.000 0.801 170 E CB -0.009 29.724 29.700 0.054 0.000 0.750 170 E HN 0.150 nan 8.360 nan 0.000 0.452 171 V N 1.114 121.082 119.914 0.091 0.000 2.255 171 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 171 V C 1.927 178.039 176.094 0.030 0.000 1.051 171 V CA 2.268 64.594 62.300 0.043 0.000 1.018 171 V CB -0.654 31.171 31.823 0.003 0.000 0.641 171 V HN 0.279 nan 8.190 nan 0.000 0.445 172 H N -0.221 118.877 119.070 0.046 0.000 2.421 172 H HA -0.136 4.420 4.556 -0.001 0.000 0.298 172 H C 2.275 177.629 175.328 0.044 0.000 1.087 172 H CA 1.840 57.921 56.048 0.054 0.000 1.330 172 H CB -0.099 29.686 29.762 0.039 0.000 1.388 172 H HN 0.373 nan 8.280 nan 0.000 0.526 173 K N 0.504 120.994 120.400 0.150 0.000 2.057 173 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 173 K C 2.319 178.967 176.600 0.080 0.000 1.050 173 K CA 1.030 57.369 56.287 0.087 0.000 0.935 173 K CB -0.112 32.427 32.500 0.065 0.000 0.715 173 K HN 0.264 nan 8.250 nan 0.000 0.439 174 A N 0.723 123.590 122.820 0.079 0.000 1.902 174 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 174 A C 2.225 179.859 177.584 0.083 0.000 1.181 174 A CA 1.604 53.687 52.037 0.077 0.000 0.623 174 A CB -0.606 18.438 19.000 0.073 0.000 0.818 174 A HN 0.180 nan 8.150 nan 0.000 0.443 175 V N 0.311 120.278 119.914 0.088 0.000 2.261 175 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 175 V C 2.553 178.784 176.094 0.227 0.000 1.047 175 V CA 2.371 64.743 62.300 0.121 0.000 1.015 175 V CB -0.660 31.212 31.823 0.082 0.000 0.642 175 V HN 0.703 nan 8.190 nan 0.000 0.446 176 K N 0.281 120.817 120.400 0.226 0.000 2.103 176 K HA -0.268 4.052 4.320 -0.001 0.000 0.207 176 K C 2.264 178.989 176.600 0.207 0.000 1.048 176 K CA 1.947 58.363 56.287 0.215 0.000 0.930 176 K CB -0.144 32.288 32.500 -0.115 0.000 0.716 176 K HN 0.389 nan 8.250 nan 0.000 0.444 177 K N 0.440 120.911 120.400 0.119 0.000 2.026 177 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 177 K C 2.085 178.715 176.600 0.050 0.000 1.048 177 K CA 1.431 57.763 56.287 0.075 0.000 0.929 177 K CB -0.163 32.369 32.500 0.054 0.000 0.713 177 K HN 0.120 nan 8.250 nan 0.000 0.439 178 I N 0.793 121.383 120.570 0.034 0.000 2.394 178 I HA -0.161 4.008 4.170 -0.001 0.000 0.251 178 I C 1.758 177.882 176.117 0.011 0.000 1.136 178 I CA 0.870 62.129 61.300 -0.068 0.000 1.425 178 I CB -0.275 37.642 38.000 -0.138 0.000 1.079 178 I HN 0.215 nan 8.210 nan 0.000 0.425 179 F N 1.411 121.367 119.950 0.010 0.000 2.075 179 F HA -0.252 4.275 4.527 -0.000 0.000 0.297 179 F C 2.180 178.005 175.800 0.041 0.000 1.113 179 F CA 2.058 60.088 58.000 0.051 0.000 1.218 179 F CB -0.607 38.507 39.000 0.189 0.000 0.984 179 F HN 0.108 nan 8.300 nan 0.000 0.472 180 D N 0.387 120.819 120.400 0.053 0.000 2.117 180 D HA -0.189 4.451 4.640 -0.001 0.000 0.197 180 D C 2.127 178.337 176.300 -0.149 0.000 0.987 180 D CA 1.404 55.354 54.000 -0.083 0.000 0.829 180 D CB -0.361 40.471 40.800 0.054 0.000 0.961 180 D HN 0.197 nan 8.370 nan 0.000 0.460 181 K N 0.807 121.142 120.400 -0.109 0.000 2.057 181 K HA -0.008 4.312 4.320 -0.001 0.000 0.206 181 K C 2.145 178.649 176.600 -0.160 0.000 1.050 181 K CA 0.681 56.897 56.287 -0.118 0.000 0.935 181 K CB -0.508 31.921 32.500 -0.118 0.000 0.715 181 K HN 0.110 nan 8.250 nan 0.000 0.439 182 L N -0.203 120.899 121.223 -0.202 0.000 2.083 182 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 182 L C 2.211 178.938 176.870 -0.238 0.000 1.083 182 L CA 0.806 55.523 54.840 -0.205 0.000 0.752 182 L CB -0.395 41.549 42.059 -0.191 0.000 0.899 182 L HN -0.018 nan 8.230 nan 0.000 0.433 183 V N -0.377 119.319 119.914 -0.362 0.000 2.358 183 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 183 V C 2.512 178.495 176.094 -0.184 0.000 1.047 183 V CA 1.782 63.883 62.300 -0.331 0.000 1.035 183 V CB -0.422 31.114 31.823 -0.478 0.000 0.658 183 V HN 0.485 nan 8.190 nan 0.000 0.452 184 E N 0.200 120.305 120.200 -0.159 0.000 2.085 184 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 184 E C 1.935 178.491 176.600 -0.074 0.000 0.994 184 E CA 1.406 57.749 56.400 -0.094 0.000 0.801 184 E CB -0.108 29.547 29.700 -0.075 0.000 0.743 184 E HN 0.563 nan 8.360 nan 0.000 0.453 185 L N 0.728 121.901 121.223 -0.082 0.000 2.599 185 L HA -0.012 4.328 4.340 -0.001 0.000 0.230 185 L C 0.326 177.162 176.870 -0.057 0.000 1.141 185 L CA 0.125 54.930 54.840 -0.058 0.000 0.877 185 L CB -0.172 41.853 42.059 -0.057 0.000 1.009 185 L HN 0.130 nan 8.230 nan 0.000 0.447 186 D N -1.143 119.212 120.400 -0.074 0.000 2.705 186 D HA -0.233 4.406 4.640 -0.001 0.000 0.240 186 D C 0.324 176.588 176.300 -0.060 0.000 1.137 186 D CA 0.350 54.312 54.000 -0.063 0.000 0.677 186 D CB -1.239 39.538 40.800 -0.039 0.000 1.049 186 D HN 0.315 nan 8.370 nan 0.000 0.427 187 C N 0.058 119.308 119.300 -0.084 0.000 3.000 187 C HA 0.436 4.895 4.460 -0.001 0.000 0.286 187 C C 0.626 175.568 174.990 -0.080 0.000 1.343 187 C CA 0.080 59.050 59.018 -0.080 0.000 1.742 187 C CB -0.862 26.820 27.740 -0.097 0.000 2.200 187 C HN 0.436 nan 8.230 nan 0.000 0.621 188 V N -1.024 118.843 119.914 -0.078 0.000 2.914 188 V HA 0.677 4.797 4.120 -0.001 0.000 0.314 188 V C -0.959 175.120 176.094 -0.025 0.000 1.084 188 V CA -0.821 61.448 62.300 -0.052 0.000 0.963 188 V CB 2.101 33.889 31.823 -0.059 0.000 1.025 188 V HN 0.179 nan 8.190 nan 0.000 0.432 189 K N 4.096 124.494 120.400 -0.003 0.000 2.502 189 K HA 0.599 4.919 4.320 -0.001 0.000 0.254 189 K C -2.798 173.819 176.600 0.028 0.000 0.947 189 K CA -1.910 54.382 56.287 0.008 0.000 0.834 189 K CB 2.548 35.050 32.500 0.003 0.000 1.112 189 K HN 0.651 nan 8.250 nan 0.000 0.427 190 P HA 0.001 nan 4.420 nan 0.000 0.231 190 P C 0.590 177.915 177.300 0.042 0.000 1.811 190 P CA -0.213 62.921 63.100 0.057 0.000 1.051 190 P CB 0.744 32.485 31.700 0.068 0.000 1.951 191 V N 2.521 122.456 119.914 0.036 0.000 3.026 191 V HA -0.175 3.945 4.120 -0.001 0.000 0.265 191 V C 1.633 177.745 176.094 0.029 0.000 1.121 191 V CA 1.767 64.083 62.300 0.027 0.000 1.142 191 V CB -0.775 31.060 31.823 0.020 0.000 0.730 191 V HN 0.282 nan 8.190 nan 0.000 0.503 192 E N -0.319 119.905 120.200 0.041 0.000 2.502 192 E HA 0.051 4.401 4.350 -0.001 0.000 0.194 192 E C 0.394 177.007 176.600 0.023 0.000 1.062 192 E CA -0.027 56.396 56.400 0.038 0.000 0.867 192 E CB 0.227 29.963 29.700 0.061 0.000 0.888 192 E HN 0.639 nan 8.360 nan 0.000 0.510 193 E N 0.999 121.213 120.200 0.024 0.000 2.232 193 E HA 0.229 4.579 4.350 -0.001 0.000 0.265 193 E C -0.210 176.399 176.600 0.015 0.000 1.001 193 E CA -0.328 56.082 56.400 0.018 0.000 0.870 193 E CB 1.108 30.823 29.700 0.024 0.000 1.175 193 E HN 0.086 nan 8.360 nan 0.000 0.407 194 E N 1.102 121.309 120.200 0.012 0.000 2.392 194 E HA 0.058 4.407 4.350 -0.001 0.000 0.256 194 E C 0.205 176.812 176.600 0.011 0.000 1.145 194 E CA -0.108 56.298 56.400 0.010 0.000 0.929 194 E CB 0.662 30.367 29.700 0.008 0.000 0.998 194 E HN 0.383 nan 8.360 nan 0.000 0.442 195 E N 1.707 121.913 120.200 0.009 0.000 2.222 195 E HA 0.282 4.632 4.350 -0.001 0.000 0.267 195 E C -0.672 175.932 176.600 0.008 0.000 0.963 195 E CA -0.715 55.690 56.400 0.009 0.000 0.837 195 E CB 0.890 30.595 29.700 0.008 0.000 1.183 195 E HN 0.312 nan 8.360 nan 0.000 0.403 196 L N 1.794 123.021 121.223 0.008 0.000 2.485 196 L HA 0.085 4.424 4.340 -0.001 0.000 0.275 196 L C 0.621 177.494 176.870 0.006 0.000 1.207 196 L CA 0.509 55.353 54.840 0.006 0.000 0.855 196 L CB 0.081 42.144 42.059 0.006 0.000 1.114 196 L HN 0.594 nan 8.230 nan 0.000 0.485 197 E N 0.000 120.203 120.200 0.005 0.000 2.725 197 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 197 E CA 0.000 56.403 56.400 0.004 0.000 0.976 197 E CB 0.000 29.702 29.700 0.004 0.000 0.812 197 E HN 0.000 nan 8.360 nan 0.000 0.440