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 3ge9_1_A DATA FIRST_RESID 3 DATA SEQUENCE EQVKLSVELI ACSSFTPPAD VEWSTDVEGA EALVEFAGRA CYXXXXXXXX DATA SEQUENCE XXASNAAYLR HIMEVGHTAL LEHANATMYI RGISRSATHE LVRHRHFSFS DATA SEQUENCE QLSXXXXXXX XSEVVVPTLI DEDPQLRELF MHAMDESRFA FNELLNALEE DATA SEQUENCE KXXXXXXXXX RKKQARQAAR AVLPNATESR IVVSGNFRTW RHFIGMRASE DATA SEQUENCE HADVEIREVA VECLRKLQVA APTVFGDFEI ETLADGSQMA TSP 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.604 176.600 0.007 0.000 1.382 3 E CA 0.000 56.400 56.400 0.000 0.000 0.976 3 E CB 0.000 29.700 29.700 0.000 0.000 0.812 4 Q N 2.816 122.626 119.800 0.017 0.000 2.286 4 Q HA 0.466 4.862 4.340 0.094 0.000 0.257 4 Q C -0.646 175.356 176.000 0.004 0.000 0.941 4 Q CA -0.476 55.339 55.803 0.020 0.000 0.912 4 Q CB 1.168 29.920 28.738 0.024 0.000 1.192 4 Q HN 0.374 nan 8.270 nan 0.000 0.410 5 V N 0.849 120.762 119.914 -0.002 0.000 2.914 5 V HA 0.668 4.845 4.120 0.094 0.000 0.314 5 V C -0.811 175.270 176.094 -0.021 0.000 1.084 5 V CA -1.159 61.132 62.300 -0.014 0.000 0.963 5 V CB 1.954 33.766 31.823 -0.019 0.000 1.025 5 V HN 0.620 nan 8.190 nan 0.000 0.432 6 K N 1.749 122.132 120.400 -0.027 0.000 2.185 6 K HA 0.598 4.975 4.320 0.094 0.000 0.240 6 K C -0.701 175.875 176.600 -0.041 0.000 0.983 6 K CA -1.003 55.264 56.287 -0.033 0.000 0.873 6 K CB 2.354 34.835 32.500 -0.030 0.000 1.118 6 K HN 0.820 nan 8.250 nan 0.000 0.441 7 L N 1.940 123.137 121.223 -0.043 0.000 2.513 7 L HA 0.011 4.407 4.340 0.094 0.000 0.272 7 L C -0.314 176.522 176.870 -0.056 0.000 1.187 7 L CA 0.878 55.688 54.840 -0.051 0.000 0.895 7 L CB 0.147 42.182 42.059 -0.041 0.000 1.147 7 L HN 0.640 nan 8.230 nan 0.000 0.483 8 S N 4.342 119.996 115.700 -0.076 0.000 2.733 8 S HA 0.702 5.228 4.470 0.094 0.000 0.294 8 S C -0.903 173.638 174.600 -0.099 0.000 1.149 8 S CA -0.867 57.288 58.200 -0.075 0.000 1.034 8 S CB 1.247 64.408 63.200 -0.065 0.000 1.015 8 S HN 0.417 nan 8.310 nan 0.000 0.486 9 V N 3.419 123.287 119.914 -0.078 0.000 2.417 9 V HA 0.586 4.763 4.120 0.094 0.000 0.291 9 V C -0.474 175.585 176.094 -0.058 0.000 1.024 9 V CA -0.449 61.803 62.300 -0.080 0.000 0.861 9 V CB 1.448 33.222 31.823 -0.081 0.000 0.985 9 V HN 0.894 nan 8.190 nan 0.000 0.436 10 E N 3.805 123.991 120.200 -0.023 0.000 2.199 10 E HA 0.390 4.796 4.350 0.094 0.000 0.265 10 E C -0.891 175.711 176.600 0.004 0.000 0.882 10 E CA -0.747 55.658 56.400 0.010 0.000 0.759 10 E CB 3.072 32.820 29.700 0.081 0.000 1.148 10 E HN 0.584 nan 8.360 nan 0.000 0.412 11 L N 4.951 126.149 121.223 -0.041 0.000 2.385 11 L HA 0.185 4.581 4.340 0.094 0.000 0.281 11 L C 1.138 178.006 176.870 -0.004 0.000 1.106 11 L CA 0.158 54.965 54.840 -0.055 0.000 0.856 11 L CB -0.011 41.986 42.059 -0.103 0.000 1.186 11 L HN 0.614 nan 8.230 nan 0.000 0.453 12 I N 2.048 122.631 120.570 0.023 0.000 4.035 12 I HA 0.540 4.767 4.170 0.094 0.000 0.321 12 I C 0.481 176.617 176.117 0.032 0.000 1.289 12 I CA -0.065 61.252 61.300 0.029 0.000 1.236 12 I CB 0.359 38.378 38.000 0.031 0.000 1.076 12 I HN 0.513 nan 8.210 nan 0.000 0.418 13 A N 0.216 123.064 122.820 0.047 0.000 2.520 13 A HA 0.746 5.122 4.320 0.094 0.000 0.298 13 A C -1.246 176.396 177.584 0.095 0.000 1.051 13 A CA -0.524 51.553 52.037 0.067 0.000 0.690 13 A CB 1.599 20.645 19.000 0.076 0.000 1.281 13 A HN 0.336 nan 8.150 nan 0.000 0.402 14 C N 0.321 119.684 119.300 0.105 0.000 3.236 14 C HA 0.796 5.313 4.460 0.094 0.000 0.312 14 C C 0.015 175.079 174.990 0.124 0.000 1.374 14 C CA -0.218 58.891 59.018 0.151 0.000 1.455 14 C CB 1.704 29.535 27.740 0.152 0.000 1.834 14 C HN 0.957 nan 8.230 nan 0.000 0.460 15 S N 2.499 118.271 115.700 0.120 0.000 2.474 15 S HA 0.376 4.903 4.470 0.094 0.000 0.276 15 S C -0.027 174.638 174.600 0.109 0.000 1.227 15 S CA -0.169 58.082 58.200 0.086 0.000 1.050 15 S CB 0.539 63.756 63.200 0.030 0.000 0.939 15 S HN 0.897 nan 8.310 nan 0.000 0.490 16 S N 3.562 119.321 115.700 0.099 0.000 2.452 16 S HA 0.574 5.101 4.470 0.094 0.000 0.284 16 S C -0.659 174.022 174.600 0.135 0.000 1.171 16 S CA -0.733 57.530 58.200 0.106 0.000 1.064 16 S CB 0.174 63.410 63.200 0.059 0.000 0.967 16 S HN 0.528 nan 8.310 nan 0.000 0.484 17 F N 2.755 122.708 119.950 0.005 0.000 2.443 17 F HA 0.646 5.229 4.527 0.094 0.000 0.335 17 F C -0.401 175.387 175.800 -0.021 0.000 1.104 17 F CA -0.207 57.782 58.000 -0.017 0.000 1.013 17 F CB 1.869 40.875 39.000 0.010 0.000 1.136 17 F HN 0.656 nan 8.300 nan 0.000 0.470 18 T N 6.523 120.491 114.554 -0.976 0.000 2.937 18 T HA 0.406 4.813 4.350 0.094 0.000 0.297 18 T C -2.748 171.224 174.700 -1.215 0.000 0.991 18 T CA -1.187 60.424 62.100 -0.815 0.000 0.990 18 T CB 1.615 70.250 68.868 -0.388 0.000 0.991 18 T HN 0.290 nan 8.240 nan 0.000 0.440 19 P HA 0.424 nan 4.420 nan 0.000 0.274 19 P C -2.573 174.517 177.300 -0.350 0.000 1.231 19 P CA -1.481 61.281 63.100 -0.563 0.000 0.790 19 P CB -0.489 31.274 31.700 0.106 0.000 0.951 20 P HA 0.114 nan 4.420 nan 0.000 0.271 20 P C 0.495 177.772 177.300 -0.038 0.000 1.216 20 P CA -0.109 62.907 63.100 -0.139 0.000 0.776 20 P CB 0.442 32.098 31.700 -0.072 0.000 0.881 21 A N 3.133 125.933 122.820 -0.033 0.000 1.902 21 A HA -0.197 4.179 4.320 0.094 0.000 0.217 21 A C 1.672 179.273 177.584 0.028 0.000 1.181 21 A CA 1.970 54.005 52.037 -0.004 0.000 0.623 21 A CB -1.075 17.916 19.000 -0.014 0.000 0.818 21 A HN 0.693 nan 8.150 nan 0.000 0.443 22 D N -0.377 120.041 120.400 0.030 0.000 2.317 22 D HA 0.011 4.707 4.640 0.094 0.000 0.211 22 D C 0.407 176.750 176.300 0.071 0.000 0.966 22 D CA 0.337 54.362 54.000 0.042 0.000 0.876 22 D CB -0.628 40.190 40.800 0.030 0.000 0.927 22 D HN 0.183 nan 8.370 nan 0.000 0.519 23 V N 2.582 122.557 119.914 0.102 0.000 2.508 23 V HA 0.008 4.185 4.120 0.094 0.000 0.281 23 V C 0.728 176.943 176.094 0.201 0.000 1.041 23 V CA -0.451 61.944 62.300 0.159 0.000 1.016 23 V CB 0.829 32.792 31.823 0.234 0.000 0.984 23 V HN 0.202 nan 8.190 nan 0.000 0.478 24 E N 4.919 125.231 120.200 0.187 0.000 1.861 24 E HA 0.324 4.730 4.350 0.094 0.000 0.263 24 E C -0.854 175.922 176.600 0.293 0.000 1.137 24 E CA -0.483 56.027 56.400 0.184 0.000 0.944 24 E CB 0.438 30.207 29.700 0.115 0.000 1.092 24 E HN 0.682 nan 8.360 nan 0.000 0.420 25 W N 2.710 124.056 121.300 0.076 0.000 3.800 25 W HA 0.353 5.069 4.660 0.094 0.000 0.299 25 W C -1.846 174.728 176.519 0.092 0.000 1.231 25 W CA -0.416 56.983 57.345 0.090 0.000 1.232 25 W CB 1.858 31.410 29.460 0.153 0.000 1.291 25 W HN 0.273 nan 8.180 nan 0.000 0.514 26 S N 3.748 119.041 115.700 -0.679 0.000 2.569 26 S HA 0.827 5.353 4.470 0.094 0.000 0.280 26 S C -1.279 172.722 174.600 -0.999 0.000 1.111 26 S CA -0.264 57.516 58.200 -0.700 0.000 0.887 26 S CB 2.047 65.067 63.200 -0.300 0.000 1.095 26 S HN 0.558 nan 8.310 nan 0.000 0.476 27 T N 0.647 114.752 114.554 -0.748 0.000 2.864 27 T HA 0.379 4.786 4.350 0.094 0.000 0.299 27 T C 0.075 174.642 174.700 -0.221 0.000 1.166 27 T CA -0.459 61.337 62.100 -0.505 0.000 1.007 27 T CB 1.248 69.815 68.868 -0.501 0.000 1.219 27 T HN 0.755 nan 8.240 nan 0.000 0.506 28 D N 1.282 121.605 120.400 -0.128 0.000 2.249 28 D HA 0.022 4.719 4.640 0.094 0.000 0.205 28 D C 1.034 177.324 176.300 -0.017 0.000 0.962 28 D CA 0.375 54.339 54.000 -0.059 0.000 0.860 28 D CB 0.050 40.828 40.800 -0.036 0.000 0.955 28 D HN 0.237 nan 8.370 nan 0.000 0.505 29 V N 0.497 120.412 119.914 0.002 0.000 2.973 29 V HA 0.249 4.426 4.120 0.094 0.000 0.314 29 V C -0.551 175.584 176.094 0.067 0.000 1.066 29 V CA -0.582 61.743 62.300 0.042 0.000 1.021 29 V CB 2.112 33.972 31.823 0.062 0.000 1.076 29 V HN -0.013 nan 8.190 nan 0.000 0.462 30 E N 2.210 122.462 120.200 0.087 0.000 2.210 30 E HA 0.610 5.016 4.350 0.094 0.000 0.266 30 E C 0.195 176.876 176.600 0.135 0.000 0.883 30 E CA 0.526 56.998 56.400 0.120 0.000 0.761 30 E CB 1.594 31.351 29.700 0.095 0.000 1.156 30 E HN 1.101 nan 8.360 nan 0.000 0.412 31 G N 2.346 111.257 108.800 0.184 0.000 2.601 31 G HA2 -0.269 3.748 3.960 0.094 0.000 0.224 31 G HA3 -0.269 3.748 3.960 0.094 0.000 0.224 31 G C 0.801 175.777 174.900 0.128 0.000 1.171 31 G CA 0.333 45.539 45.100 0.177 0.000 1.009 31 G HN 0.563 nan 8.290 nan 0.000 0.589 32 A N -0.242 122.645 122.820 0.112 0.000 1.933 32 A HA 0.110 4.487 4.320 0.094 0.000 0.218 32 A C 2.032 179.609 177.584 -0.012 0.000 1.175 32 A CA 2.451 54.500 52.037 0.020 0.000 0.628 32 A CB -0.557 18.475 19.000 0.053 0.000 0.814 32 A HN 0.723 nan 8.150 nan 0.000 0.444 33 E N -0.466 119.788 120.200 0.090 0.000 2.208 33 E HA 0.001 4.408 4.350 0.094 0.000 0.193 33 E C 2.205 178.814 176.600 0.014 0.000 0.988 33 E CA 0.653 57.111 56.400 0.096 0.000 0.828 33 E CB -0.192 29.599 29.700 0.151 0.000 0.763 33 E HN 0.629 nan 8.360 nan 0.000 0.478 34 A N 1.168 123.951 122.820 -0.063 0.000 1.968 34 A HA -0.120 4.257 4.320 0.094 0.000 0.217 34 A C 2.121 179.301 177.584 -0.672 0.000 1.169 34 A CA 0.696 52.618 52.037 -0.191 0.000 0.638 34 A CB -0.324 18.608 19.000 -0.114 0.000 0.812 34 A HN 0.214 nan 8.150 nan 0.000 0.446 35 L N -0.044 120.754 121.223 -0.708 0.000 2.027 35 L HA -0.078 4.318 4.340 0.094 0.000 0.206 35 L C 2.295 179.021 176.870 -0.239 0.000 1.074 35 L CA 1.903 56.384 54.840 -0.600 0.000 0.745 35 L CB -0.496 41.462 42.059 -0.168 0.000 0.898 35 L HN 0.130 nan 8.230 nan 0.000 0.433 36 V N -0.199 119.640 119.914 -0.125 0.000 2.407 36 V HA -0.258 3.919 4.120 0.094 0.000 0.248 36 V C 2.594 178.718 176.094 0.049 0.000 1.055 36 V CA 1.937 64.231 62.300 -0.010 0.000 1.049 36 V CB -0.724 31.117 31.823 0.030 0.000 0.662 36 V HN 0.573 nan 8.190 nan 0.000 0.455 37 E N -0.382 119.848 120.200 0.050 0.000 2.072 37 E HA -0.227 4.179 4.350 0.094 0.000 0.191 37 E C 2.102 178.659 176.600 -0.072 0.000 0.985 37 E CA 1.307 57.772 56.400 0.109 0.000 0.801 37 E CB -0.120 29.688 29.700 0.181 0.000 0.750 37 E HN 0.580 nan 8.360 nan 0.000 0.452 38 F N 1.185 120.894 119.950 -0.401 0.000 2.102 38 F HA -0.133 4.450 4.527 0.094 0.000 0.298 38 F C 2.125 177.690 175.800 -0.392 0.000 1.105 38 F CA 1.627 59.231 58.000 -0.660 0.000 1.239 38 F CB -0.383 38.169 39.000 -0.746 0.000 0.991 38 F HN 0.047 nan 8.300 nan 0.000 0.474 39 A N 0.144 122.855 122.820 -0.182 0.000 1.972 39 A HA -0.054 4.323 4.320 0.094 0.000 0.219 39 A C 2.442 179.924 177.584 -0.170 0.000 1.169 39 A CA 1.668 53.556 52.037 -0.248 0.000 0.635 39 A CB -1.766 17.052 19.000 -0.305 0.000 0.810 39 A HN 0.521 nan 8.150 nan 0.000 0.446 40 G N -0.649 108.137 108.800 -0.023 0.000 2.394 40 G HA2 -0.171 3.845 3.960 0.094 0.000 0.214 40 G HA3 -0.171 3.845 3.960 0.094 0.000 0.214 40 G C 1.737 176.716 174.900 0.133 0.000 1.176 40 G CA 0.668 45.874 45.100 0.178 0.000 0.786 40 G HN 0.541 nan 8.290 nan 0.000 0.533 41 R N 0.512 120.972 120.500 -0.067 0.000 2.189 41 R HA 0.120 4.517 4.340 0.094 0.000 0.218 41 R C 2.778 178.921 176.300 -0.262 0.000 1.074 41 R CA 0.774 56.798 56.100 -0.126 0.000 0.991 41 R CB -0.210 29.904 30.300 -0.309 0.000 0.883 41 R HN 0.342 nan 8.270 nan 0.000 0.457 42 A N 0.426 122.954 122.820 -0.487 0.000 2.168 42 A HA -0.101 4.276 4.320 0.094 0.000 0.215 42 A C 2.092 179.476 177.584 -0.335 0.000 1.152 42 A CA 0.756 52.484 52.037 -0.515 0.000 0.716 42 A CB -0.470 18.117 19.000 -0.687 0.000 0.794 42 A HN 0.383 nan 8.150 nan 0.000 0.465 43 C N -1.730 117.355 119.300 -0.358 0.000 2.448 43 C HA 0.156 4.672 4.460 0.094 0.000 0.280 43 C C 0.782 175.350 174.990 -0.703 0.000 1.398 43 C CA 0.039 58.724 59.018 -0.554 0.000 1.774 43 C CB -1.615 25.678 27.740 -0.745 0.000 1.888 43 C HN 0.597 nan 8.230 nan 0.000 0.519 56 S N 0.546 116.275 115.700 0.048 0.000 2.655 56 S HA 0.382 4.909 4.470 0.094 0.000 0.265 56 S C 0.731 175.385 174.600 0.090 0.000 1.240 56 S CA 0.471 58.692 58.200 0.036 0.000 0.986 56 S CB 1.029 64.246 63.200 0.028 0.000 0.985 56 S HN 0.573 nan 8.310 nan 0.000 0.562 57 N N 1.115 119.859 118.700 0.072 0.000 2.043 57 N HA -0.145 4.651 4.740 0.094 0.000 0.193 57 N C 1.831 177.436 175.510 0.159 0.000 1.037 57 N CA 2.053 55.177 53.050 0.124 0.000 0.851 57 N CB -0.814 37.725 38.487 0.086 0.000 1.027 57 N HN 0.774 nan 8.380 nan 0.000 0.422 58 A N -0.086 122.801 122.820 0.111 0.000 1.972 58 A HA 0.102 4.478 4.320 0.094 0.000 0.219 58 A C 2.287 179.933 177.584 0.103 0.000 1.169 58 A CA 1.764 53.860 52.037 0.099 0.000 0.635 58 A CB -1.109 17.934 19.000 0.072 0.000 0.810 58 A HN 0.495 nan 8.150 nan 0.000 0.446 59 A N -1.931 120.956 122.820 0.111 0.000 1.968 59 A HA -0.024 4.353 4.320 0.094 0.000 0.217 59 A C 2.096 179.772 177.584 0.152 0.000 1.169 59 A CA 1.474 53.576 52.037 0.109 0.000 0.638 59 A CB -0.619 18.436 19.000 0.091 0.000 0.812 59 A HN 0.651 nan 8.150 nan 0.000 0.446 60 Y N 0.269 120.612 120.300 0.071 0.000 2.286 60 Y HA 0.040 4.646 4.550 0.094 0.000 0.293 60 Y C 1.879 177.852 175.900 0.122 0.000 1.124 60 Y CA 1.391 59.549 58.100 0.097 0.000 1.178 60 Y CB -0.063 38.456 38.460 0.098 0.000 1.010 60 Y HN 0.188 nan 8.280 nan 0.000 0.536 61 L N -0.280 121.049 121.223 0.176 0.000 2.217 61 L HA -0.130 4.266 4.340 0.094 0.000 0.211 61 L C 2.595 179.475 176.870 0.018 0.000 1.107 61 L CA 0.977 55.871 54.840 0.089 0.000 0.783 61 L CB -0.473 41.660 42.059 0.123 0.000 0.919 61 L HN 0.122 nan 8.230 nan 0.000 0.442 62 R N -0.616 119.905 120.500 0.034 0.000 2.092 62 R HA -0.183 4.213 4.340 0.094 0.000 0.231 62 R C 2.378 178.672 176.300 -0.010 0.000 1.119 62 R CA 1.173 57.280 56.100 0.011 0.000 0.970 62 R CB -0.235 30.084 30.300 0.032 0.000 0.864 62 R HN 0.446 nan 8.270 nan 0.000 0.440 63 H N 0.328 119.331 119.070 -0.112 0.000 2.395 63 H HA -0.027 4.585 4.556 0.094 0.000 0.299 63 H C 2.053 177.283 175.328 -0.164 0.000 1.070 63 H CA 1.422 57.381 56.048 -0.148 0.000 1.356 63 H CB 0.118 29.760 29.762 -0.200 0.000 1.401 63 H HN 0.186 nan 8.280 nan 0.000 0.524 64 I N 0.299 120.762 120.570 -0.180 0.000 2.163 64 I HA -0.307 3.919 4.170 0.094 0.000 0.243 64 I C 2.626 178.672 176.117 -0.118 0.000 1.085 64 I CA 1.185 62.398 61.300 -0.144 0.000 1.347 64 I CB -0.164 37.783 38.000 -0.089 0.000 1.044 64 I HN 0.232 nan 8.210 nan 0.000 0.408 65 M N 0.405 119.941 119.600 -0.106 0.000 2.200 65 M HA -0.188 4.348 4.480 0.094 0.000 0.265 65 M C 2.159 178.388 176.300 -0.118 0.000 1.066 65 M CA 1.671 56.914 55.300 -0.096 0.000 1.127 65 M CB -0.370 32.177 32.600 -0.089 0.000 1.379 65 M HN 0.129 nan 8.290 nan 0.000 0.420 66 E N -1.155 118.952 120.200 -0.155 0.000 2.051 66 E HA -0.202 4.204 4.350 0.094 0.000 0.192 66 E C 1.843 178.332 176.600 -0.186 0.000 0.991 66 E CA 1.565 57.866 56.400 -0.165 0.000 0.799 66 E CB -0.143 29.450 29.700 -0.179 0.000 0.748 66 E HN 0.331 nan 8.360 nan 0.000 0.449 67 V N -0.049 119.702 119.914 -0.272 0.000 3.041 67 V HA 0.051 4.228 4.120 0.094 0.000 0.260 67 V C 1.073 177.108 176.094 -0.098 0.000 1.105 67 V CA 1.375 63.549 62.300 -0.210 0.000 1.125 67 V CB -0.198 31.453 31.823 -0.287 0.000 0.730 67 V HN 0.612 nan 8.190 nan 0.000 0.479 68 G N 0.405 109.160 108.800 -0.075 0.000 2.212 68 G HA2 -0.299 3.718 3.960 0.094 0.000 0.255 68 G HA3 -0.299 3.718 3.960 0.094 0.000 0.255 68 G C 0.060 174.994 174.900 0.056 0.000 1.062 68 G CA 0.463 45.550 45.100 -0.021 0.000 0.815 68 G HN 0.780 nan 8.290 nan 0.000 0.497 69 H N 1.172 120.203 119.070 -0.065 0.000 2.820 69 H HA 0.459 5.071 4.556 0.094 0.000 0.248 69 H C 1.930 177.244 175.328 -0.024 0.000 1.714 69 H CA 0.480 56.507 56.048 -0.036 0.000 1.334 69 H CB -0.055 29.695 29.762 -0.020 0.000 1.693 69 H HN 0.292 nan 8.280 nan 0.000 0.548 70 T N -0.960 113.557 114.554 -0.062 0.000 3.118 70 T HA 0.054 4.460 4.350 0.094 0.000 0.260 70 T C 2.104 176.700 174.700 -0.175 0.000 1.139 70 T CA 0.425 62.467 62.100 -0.097 0.000 1.085 70 T CB -0.000 68.848 68.868 -0.034 0.000 0.934 70 T HN 0.424 nan 8.240 nan 0.000 0.518 71 A N 1.488 124.127 122.820 -0.301 0.000 2.070 71 A HA 0.209 4.586 4.320 0.094 0.000 0.220 71 A C 2.223 179.625 177.584 -0.303 0.000 1.159 71 A CA 0.799 52.657 52.037 -0.298 0.000 0.656 71 A CB -0.767 18.083 19.000 -0.250 0.000 0.800 71 A HN 0.586 nan 8.150 nan 0.000 0.453 72 L N -0.904 120.115 121.223 -0.340 0.000 2.217 72 L HA -0.060 4.336 4.340 0.094 0.000 0.211 72 L C 1.994 178.870 176.870 0.010 0.000 1.107 72 L CA 0.553 55.340 54.840 -0.088 0.000 0.783 72 L CB -0.398 41.610 42.059 -0.085 0.000 0.919 72 L HN 0.349 nan 8.230 nan 0.000 0.442 73 L N -0.559 120.635 121.223 -0.048 0.000 2.551 73 L HA -0.111 4.286 4.340 0.094 0.000 0.228 73 L C 2.051 178.906 176.870 -0.025 0.000 1.153 73 L CA 0.651 55.499 54.840 0.013 0.000 0.851 73 L CB -0.476 41.628 42.059 0.075 0.000 0.959 73 L HN 0.279 nan 8.230 nan 0.000 0.451 74 E N -0.724 119.391 120.200 -0.142 0.000 2.418 74 E HA -0.126 4.281 4.350 0.094 0.000 0.197 74 E C 1.694 178.127 176.600 -0.279 0.000 1.026 74 E CA 0.367 56.635 56.400 -0.220 0.000 0.862 74 E CB 0.075 29.588 29.700 -0.312 0.000 0.799 74 E HN 0.629 nan 8.360 nan 0.000 0.518 75 H N 0.135 119.154 119.070 -0.085 0.000 2.448 75 H HA 0.157 4.770 4.556 0.094 0.000 0.292 75 H C 0.850 176.098 175.328 -0.133 0.000 1.035 75 H CA 0.622 56.623 56.048 -0.079 0.000 1.349 75 H CB 0.132 29.861 29.762 -0.055 0.000 1.425 75 H HN 0.016 nan 8.280 nan 0.000 0.539 76 A N 1.924 124.631 122.820 -0.189 0.000 2.366 76 A HA 0.252 4.628 4.320 0.094 0.000 0.272 76 A C 0.260 177.622 177.584 -0.369 0.000 1.135 76 A CA -0.327 51.402 52.037 -0.514 0.000 0.804 76 A CB 0.384 18.618 19.000 -1.277 0.000 1.064 76 A HN 0.339 nan 8.150 nan 0.000 0.499 77 N N 0.070 118.719 118.700 -0.086 0.000 2.292 77 N HA 0.697 5.493 4.740 0.094 0.000 0.303 77 N C -0.941 174.821 175.510 0.420 0.000 1.140 77 N CA -0.263 52.935 53.050 0.247 0.000 0.788 77 N CB 2.401 40.993 38.487 0.176 0.000 1.361 77 N HN 0.812 nan 8.380 nan 0.000 0.489 78 A N 0.591 123.753 122.820 0.570 0.000 2.486 78 A HA 0.667 5.043 4.320 0.094 0.000 0.300 78 A C -0.895 176.928 177.584 0.398 0.000 1.048 78 A CA -0.509 51.760 52.037 0.388 0.000 0.696 78 A CB 1.427 20.525 19.000 0.164 0.000 1.278 78 A HN 0.449 nan 8.150 nan 0.000 0.405 79 T N 3.506 118.188 114.554 0.214 0.000 2.807 79 T HA 0.604 5.010 4.350 0.094 0.000 0.279 79 T C -0.381 174.388 174.700 0.114 0.000 0.993 79 T CA -0.421 61.801 62.100 0.204 0.000 0.970 79 T CB 0.938 69.891 68.868 0.141 0.000 0.950 79 T HN 0.561 nan 8.240 nan 0.000 0.441 80 M N 2.951 122.640 119.600 0.148 0.000 2.383 80 M HA 0.362 4.898 4.480 0.094 0.000 0.325 80 M C -1.184 175.211 176.300 0.158 0.000 1.092 80 M CA -0.973 54.374 55.300 0.080 0.000 0.961 80 M CB 1.738 34.349 32.600 0.017 0.000 1.672 80 M HN 0.674 nan 8.290 nan 0.000 0.438 81 Y N 4.158 124.456 120.300 -0.003 0.000 2.434 81 Y HA 0.541 5.148 4.550 0.094 0.000 0.341 81 Y C -0.932 174.965 175.900 -0.004 0.000 0.965 81 Y CA -0.954 57.149 58.100 0.004 0.000 1.205 81 Y CB 0.418 38.879 38.460 0.002 0.000 1.121 81 Y HN 0.570 nan 8.280 nan 0.000 0.507 82 I N 7.719 128.135 120.570 -0.257 0.000 2.339 82 I HA 0.476 4.703 4.170 0.094 0.000 0.290 82 I C -0.197 175.667 176.117 -0.422 0.000 0.994 82 I CA -0.616 60.522 61.300 -0.271 0.000 1.191 82 I CB 1.173 39.105 38.000 -0.114 0.000 1.343 82 I HN 0.507 nan 8.210 nan 0.000 0.458 83 R N 3.131 123.404 120.500 -0.379 0.000 2.828 83 R HA 0.647 5.044 4.340 0.094 0.000 0.264 83 R C 0.626 176.833 176.300 -0.154 0.000 1.022 83 R CA -0.588 55.337 56.100 -0.292 0.000 1.021 83 R CB 1.454 31.584 30.300 -0.283 0.000 1.163 83 R HN 0.843 nan 8.270 nan 0.000 0.494 84 G N 0.965 109.700 108.800 -0.108 0.000 2.221 84 G HA2 -0.271 3.745 3.960 0.094 0.000 0.265 84 G HA3 -0.271 3.745 3.960 0.094 0.000 0.265 84 G C -0.200 174.668 174.900 -0.054 0.000 1.041 84 G CA 0.319 45.378 45.100 -0.068 0.000 0.807 84 G HN 0.524 nan 8.290 nan 0.000 0.502 85 I N 1.498 122.034 120.570 -0.058 0.000 2.378 85 I HA 0.586 4.812 4.170 0.094 0.000 0.291 85 I C 0.929 177.031 176.117 -0.026 0.000 0.992 85 I CA -0.362 60.916 61.300 -0.037 0.000 1.154 85 I CB 1.311 39.288 38.000 -0.039 0.000 1.315 85 I HN 0.356 nan 8.210 nan 0.000 0.448 86 S N 6.347 122.042 115.700 -0.009 0.000 2.589 86 S HA 0.135 4.662 4.470 0.094 0.000 0.265 86 S C 1.237 175.835 174.600 -0.003 0.000 1.342 86 S CA -0.280 57.921 58.200 0.001 0.000 1.005 86 S CB 1.121 64.333 63.200 0.021 0.000 0.909 86 S HN 0.896 nan 8.310 nan 0.000 0.555 87 R N 0.853 121.348 120.500 -0.008 0.000 2.105 87 R HA -0.134 4.262 4.340 0.094 0.000 0.239 87 R C 2.267 178.575 176.300 0.015 0.000 1.135 87 R CA 1.963 58.056 56.100 -0.011 0.000 0.967 87 R CB -0.771 29.511 30.300 -0.029 0.000 0.861 87 R HN 0.876 nan 8.270 nan 0.000 0.442 88 S N -0.162 115.551 115.700 0.021 0.000 2.371 88 S HA -0.011 4.516 4.470 0.094 0.000 0.224 88 S C 2.161 176.811 174.600 0.083 0.000 1.029 88 S CA 0.695 58.923 58.200 0.047 0.000 0.978 88 S CB -0.177 63.042 63.200 0.032 0.000 0.833 88 S HN 0.439 nan 8.310 nan 0.000 0.466 89 A N 1.544 124.398 122.820 0.057 0.000 2.014 89 A HA 0.073 4.449 4.320 0.094 0.000 0.218 89 A C 2.302 179.914 177.584 0.048 0.000 1.163 89 A CA 1.630 53.705 52.037 0.063 0.000 0.652 89 A CB -1.322 17.707 19.000 0.048 0.000 0.808 89 A HN 0.556 nan 8.150 nan 0.000 0.449 90 T N -1.356 113.206 114.554 0.014 0.000 2.821 90 T HA -0.117 4.289 4.350 0.094 0.000 0.267 90 T C 1.840 176.496 174.700 -0.073 0.000 1.046 90 T CA 1.741 63.811 62.100 -0.051 0.000 1.139 90 T CB -0.361 68.470 68.868 -0.063 0.000 0.871 90 T HN 0.786 nan 8.240 nan 0.000 0.454 91 H N 1.276 120.297 119.070 -0.081 0.000 2.389 91 H HA 0.019 4.632 4.556 0.095 0.000 0.299 91 H C 2.219 177.530 175.328 -0.028 0.000 1.081 91 H CA 1.251 57.255 56.048 -0.075 0.000 1.345 91 H CB 0.091 29.826 29.762 -0.045 0.000 1.393 91 H HN 0.129 nan 8.280 nan 0.000 0.520 92 E N 0.084 120.312 120.200 0.045 0.000 2.150 92 E HA -0.115 4.291 4.350 0.094 0.000 0.193 92 E C 2.238 178.930 176.600 0.154 0.000 0.985 92 E CA 0.586 57.033 56.400 0.078 0.000 0.814 92 E CB -0.241 29.546 29.700 0.146 0.000 0.752 92 E HN 0.430 nan 8.360 nan 0.000 0.466 93 L N 0.922 122.197 121.223 0.088 0.000 2.072 93 L HA -0.116 4.280 4.340 0.094 0.000 0.205 93 L C 2.349 179.258 176.870 0.065 0.000 1.079 93 L CA 1.175 56.067 54.840 0.087 0.000 0.752 93 L CB -0.324 41.686 42.059 -0.082 0.000 0.906 93 L HN 0.043 nan 8.230 nan 0.000 0.436 94 V N -3.342 116.402 119.914 -0.282 0.000 3.141 94 V HA -0.066 4.110 4.120 0.094 0.000 0.265 94 V C 2.430 178.475 176.094 -0.081 0.000 1.126 94 V CA 1.005 63.042 62.300 -0.438 0.000 1.141 94 V CB -1.064 30.323 31.823 -0.728 0.000 0.743 94 V HN 0.411 nan 8.190 nan 0.000 0.492 95 R N -0.333 120.117 120.500 -0.083 0.000 2.159 95 R HA -0.068 4.328 4.340 0.094 0.000 0.237 95 R C 0.338 176.624 176.300 -0.023 0.000 1.131 95 R CA 1.127 57.171 56.100 -0.094 0.000 0.982 95 R CB -0.426 29.794 30.300 -0.135 0.000 0.868 95 R HN 0.641 nan 8.270 nan 0.000 0.453 96 H N 0.367 119.548 119.070 0.185 0.000 3.089 96 H HA 0.105 4.717 4.556 0.094 0.000 0.262 96 H C 0.737 176.180 175.328 0.191 0.000 1.160 96 H CA 0.074 56.271 56.048 0.248 0.000 1.482 96 H CB 0.540 30.562 29.762 0.433 0.000 1.511 96 H HN -0.007 nan 8.280 nan 0.000 0.483 97 R N 1.596 122.135 120.500 0.065 0.000 2.276 97 R HA -0.036 4.361 4.340 0.094 0.000 0.203 97 R C 0.433 176.591 176.300 -0.237 0.000 1.017 97 R CA 0.632 56.682 56.100 -0.083 0.000 1.010 97 R CB 0.188 30.358 30.300 -0.217 0.000 0.900 97 R HN 0.705 nan 8.270 nan 0.000 0.469 98 H N -1.386 117.604 119.070 -0.133 0.000 2.526 98 H HA 0.129 4.742 4.556 0.094 0.000 0.274 98 H C -0.354 174.730 175.328 -0.405 0.000 0.999 98 H CA -0.093 55.797 56.048 -0.263 0.000 1.157 98 H CB 0.193 29.763 29.762 -0.320 0.000 1.407 98 H HN -0.020 nan 8.280 nan 0.000 0.568 99 F N 0.169 120.000 119.950 -0.198 0.000 2.377 99 F HA 0.321 4.905 4.527 0.095 0.000 0.328 99 F C 0.644 176.100 175.800 -0.573 0.000 1.094 99 F CA -0.837 56.846 58.000 -0.529 0.000 1.093 99 F CB 1.304 39.755 39.000 -0.914 0.000 1.214 99 F HN -0.126 nan 8.300 nan 0.000 0.518 100 S N 1.883 117.365 115.700 -0.364 0.000 2.509 100 S HA 0.651 5.178 4.470 0.094 0.000 0.297 100 S C -1.143 173.133 174.600 -0.540 0.000 1.118 100 S CA -0.524 57.495 58.200 -0.303 0.000 1.074 100 S CB 0.893 64.029 63.200 -0.106 0.000 1.038 100 S HN 0.310 nan 8.310 nan 0.000 0.498 101 F N 0.742 120.708 119.950 0.027 0.000 2.563 101 F HA 0.558 5.142 4.527 0.095 0.000 0.316 101 F C 0.377 176.188 175.800 0.019 0.000 1.076 101 F CA -0.679 57.324 58.000 0.006 0.000 0.921 101 F CB 2.109 41.101 39.000 -0.014 0.000 1.209 101 F HN 0.352 nan 8.300 nan 0.000 0.462 102 S N 1.835 117.672 115.700 0.228 0.000 2.756 102 S HA 0.361 4.888 4.470 0.094 0.000 0.303 102 S C -0.966 173.722 174.600 0.147 0.000 1.135 102 S CA -0.691 57.600 58.200 0.151 0.000 1.066 102 S CB 1.458 64.720 63.200 0.104 0.000 1.008 102 S HN 0.624 nan 8.310 nan 0.000 0.482 103 Q N 2.022 121.887 119.800 0.107 0.000 2.257 103 Q HA 0.566 4.962 4.340 0.094 0.000 0.262 103 Q C -0.932 175.105 176.000 0.062 0.000 0.997 103 Q CA -1.001 54.846 55.803 0.072 0.000 0.873 103 Q CB 1.159 29.911 28.738 0.023 0.000 1.312 103 Q HN 0.601 nan 8.270 nan 0.000 0.450 104 L N 2.178 123.435 121.223 0.056 0.000 2.477 104 L HA 0.147 4.544 4.340 0.094 0.000 0.272 104 L C 0.019 176.905 176.870 0.027 0.000 1.157 104 L CA 0.820 55.689 54.840 0.048 0.000 0.889 104 L CB 0.903 42.990 42.059 0.046 0.000 1.158 104 L HN 0.613 nan 8.230 nan 0.000 0.473 115 E N 0.499 120.672 120.200 -0.045 0.000 2.191 115 E HA 0.803 5.209 4.350 0.094 0.000 0.274 115 E C -1.050 175.530 176.600 -0.032 0.000 0.948 115 E CA -0.762 55.619 56.400 -0.031 0.000 0.802 115 E CB 1.953 31.638 29.700 -0.025 0.000 1.137 115 E HN 0.583 nan 8.360 nan 0.000 0.397 116 V N 2.506 122.416 119.914 -0.007 0.000 2.841 116 V HA 0.383 4.559 4.120 0.094 0.000 0.310 116 V C -0.987 175.139 176.094 0.054 0.000 1.090 116 V CA -0.900 61.414 62.300 0.025 0.000 0.930 116 V CB 2.305 34.153 31.823 0.041 0.000 1.014 116 V HN 0.441 nan 8.190 nan 0.000 0.425 117 V N 4.945 124.902 119.914 0.071 0.000 2.370 117 V HA 0.474 4.650 4.120 0.094 0.000 0.283 117 V C -0.179 175.945 176.094 0.049 0.000 1.023 117 V CA -0.626 61.698 62.300 0.041 0.000 0.857 117 V CB 1.653 33.482 31.823 0.011 0.000 0.985 117 V HN 0.578 nan 8.190 nan 0.000 0.443 118 V N 7.156 127.032 119.914 -0.064 0.000 2.407 118 V HA 0.355 4.531 4.120 0.094 0.000 0.278 118 V C -2.083 173.837 176.094 -0.290 0.000 1.037 118 V CA -1.869 60.231 62.300 -0.333 0.000 0.900 118 V CB 1.457 33.075 31.823 -0.341 0.000 0.983 118 V HN 0.757 nan 8.190 nan 0.000 0.459 119 P HA 0.121 nan 4.420 nan 0.000 0.266 119 P C 1.085 178.271 177.300 -0.191 0.000 1.195 119 P CA 0.096 63.069 63.100 -0.212 0.000 0.768 119 P CB 0.444 32.026 31.700 -0.197 0.000 0.838 120 T N 1.661 116.145 114.554 -0.117 0.000 2.759 120 T HA -0.173 4.234 4.350 0.094 0.000 0.269 120 T C 1.577 176.222 174.700 -0.091 0.000 1.042 120 T CA 1.060 63.106 62.100 -0.092 0.000 1.140 120 T CB -0.465 68.367 68.868 -0.059 0.000 0.864 120 T HN 0.225 nan 8.240 nan 0.000 0.455 121 L N 0.302 121.472 121.223 -0.088 0.000 2.201 121 L HA 0.140 4.536 4.340 0.094 0.000 0.212 121 L C 1.974 178.791 176.870 -0.087 0.000 1.105 121 L CA 1.349 56.146 54.840 -0.072 0.000 0.775 121 L CB -0.377 41.649 42.059 -0.055 0.000 0.913 121 L HN 0.309 nan 8.230 nan 0.000 0.440 122 I N -1.598 118.886 120.570 -0.143 0.000 2.585 122 I HA -0.113 4.114 4.170 0.094 0.000 0.254 122 I C 1.902 177.929 176.117 -0.150 0.000 1.129 122 I CA 0.741 61.942 61.300 -0.165 0.000 1.455 122 I CB -0.193 37.620 38.000 -0.311 0.000 1.111 122 I HN 0.150 nan 8.210 nan 0.000 0.433 123 D N 1.354 121.654 120.400 -0.167 0.000 2.178 123 D HA -0.195 4.501 4.640 0.094 0.000 0.202 123 D C 1.848 178.106 176.300 -0.070 0.000 0.974 123 D CA 1.277 55.205 54.000 -0.120 0.000 0.841 123 D CB 0.110 40.839 40.800 -0.120 0.000 0.953 123 D HN 0.278 nan 8.370 nan 0.000 0.478 124 E N -0.370 119.792 120.200 -0.063 0.000 2.502 124 E HA -0.017 4.389 4.350 0.094 0.000 0.194 124 E C -0.149 176.432 176.600 -0.032 0.000 1.062 124 E CA 0.168 56.543 56.400 -0.042 0.000 0.867 124 E CB 0.291 29.967 29.700 -0.040 0.000 0.888 124 E HN 0.200 nan 8.360 nan 0.000 0.510 125 D N -0.136 120.244 120.400 -0.034 0.000 2.462 125 D HA 0.109 4.805 4.640 0.094 0.000 0.245 125 D C -2.110 174.183 176.300 -0.012 0.000 1.122 125 D CA -2.299 51.689 54.000 -0.020 0.000 0.864 125 D CB 1.676 42.465 40.800 -0.018 0.000 1.098 125 D HN -0.196 nan 8.370 nan 0.000 0.541 126 P HA -0.110 nan 4.420 nan 0.000 0.218 126 P C 1.405 178.712 177.300 0.012 0.000 1.149 126 P CA 0.795 63.897 63.100 0.003 0.000 0.817 126 P CB 0.554 32.255 31.700 0.002 0.000 0.785 127 Q N -0.620 119.186 119.800 0.010 0.000 2.084 127 Q HA -0.081 4.316 4.340 0.094 0.000 0.202 127 Q C 2.190 178.207 176.000 0.029 0.000 0.978 127 Q CA 1.274 57.086 55.803 0.015 0.000 0.844 127 Q CB -0.736 28.008 28.738 0.009 0.000 0.898 127 Q HN 0.339 nan 8.270 nan 0.000 0.426 128 L N -0.069 121.170 121.223 0.027 0.000 2.156 128 L HA -0.106 4.290 4.340 0.094 0.000 0.208 128 L C 2.694 179.612 176.870 0.081 0.000 1.095 128 L CA 0.717 55.585 54.840 0.046 0.000 0.770 128 L CB -0.372 41.699 42.059 0.019 0.000 0.914 128 L HN 0.150 nan 8.230 nan 0.000 0.439 129 R N 0.499 121.029 120.500 0.050 0.000 2.075 129 R HA -0.204 4.192 4.340 0.094 0.000 0.232 129 R C 2.145 178.523 176.300 0.131 0.000 1.126 129 R CA 1.578 57.723 56.100 0.075 0.000 0.963 129 R CB -0.064 30.249 30.300 0.022 0.000 0.858 129 R HN 0.368 nan 8.270 nan 0.000 0.435 130 E N 0.179 120.432 120.200 0.088 0.000 2.110 130 E HA -0.212 4.194 4.350 0.094 0.000 0.193 130 E C 1.919 178.585 176.600 0.111 0.000 0.988 130 E CA 0.990 57.440 56.400 0.083 0.000 0.804 130 E CB 0.029 29.756 29.700 0.044 0.000 0.745 130 E HN 0.200 nan 8.360 nan 0.000 0.458 131 L N -0.126 121.166 121.223 0.116 0.000 2.131 131 L HA -0.025 4.372 4.340 0.094 0.000 0.206 131 L C 1.970 178.946 176.870 0.176 0.000 1.087 131 L CA 1.281 56.199 54.840 0.130 0.000 0.767 131 L CB -0.488 41.630 42.059 0.099 0.000 0.917 131 L HN 0.169 nan 8.230 nan 0.000 0.441 132 F N -0.632 119.342 119.950 0.039 0.000 2.075 132 F HA -0.257 4.332 4.527 0.103 0.000 0.297 132 F C 2.278 178.083 175.800 0.008 0.000 1.113 132 F CA 1.684 59.694 58.000 0.017 0.000 1.218 132 F CB -0.107 38.894 39.000 0.002 0.000 0.984 132 F HN 0.038 nan 8.300 nan 0.000 0.472 133 M N -0.704 119.007 119.600 0.186 0.000 2.296 133 M HA -0.189 4.348 4.480 0.094 0.000 0.265 133 M C 2.138 178.428 176.300 -0.016 0.000 1.064 133 M CA 1.554 56.894 55.300 0.066 0.000 1.109 133 M CB -1.822 30.843 32.600 0.109 0.000 1.396 133 M HN 0.339 nan 8.290 nan 0.000 0.430 134 H N 0.748 119.789 119.070 -0.049 0.000 2.357 134 H HA 0.032 4.606 4.556 0.031 0.000 0.301 134 H C 1.906 177.160 175.328 -0.123 0.000 1.082 134 H CA 2.297 58.310 56.048 -0.059 0.000 1.342 134 H CB 0.101 29.858 29.762 -0.010 0.000 1.389 134 H HN 0.289 nan 8.280 nan 0.000 0.511 135 A N 0.561 123.258 122.820 -0.204 0.000 1.969 135 A HA -0.114 4.263 4.320 0.094 0.000 0.218 135 A C 2.216 179.575 177.584 -0.375 0.000 1.169 135 A CA 1.531 53.390 52.037 -0.298 0.000 0.635 135 A CB -0.416 18.434 19.000 -0.250 0.000 0.810 135 A HN 0.421 nan 8.150 nan 0.000 0.445 136 M N 0.064 119.421 119.600 -0.405 0.000 2.175 136 M HA -0.096 4.440 4.480 0.094 0.000 0.264 136 M C 1.241 177.311 176.300 -0.384 0.000 1.063 136 M CA 1.227 56.303 55.300 -0.373 0.000 1.119 136 M CB -1.354 31.061 32.600 -0.308 0.000 1.377 136 M HN 0.339 nan 8.290 nan 0.000 0.415 137 D N 0.316 120.439 120.400 -0.462 0.000 2.117 137 D HA -0.127 4.569 4.640 0.094 0.000 0.198 137 D C 2.012 177.701 176.300 -1.019 0.000 0.982 137 D CA 0.891 54.423 54.000 -0.781 0.000 0.828 137 D CB -0.146 40.233 40.800 -0.702 0.000 0.967 137 D HN 0.300 nan 8.370 nan 0.000 0.464 138 E N 0.777 120.609 120.200 -0.614 0.000 2.070 138 E HA -0.125 4.282 4.350 0.094 0.000 0.197 138 E C 2.216 178.708 176.600 -0.180 0.000 1.004 138 E CA 0.760 56.981 56.400 -0.297 0.000 0.805 138 E CB -0.278 29.273 29.700 -0.248 0.000 0.744 138 E HN 0.125 nan 8.360 nan 0.000 0.451 139 S N 0.643 116.212 115.700 -0.219 0.000 2.368 139 S HA -0.164 4.362 4.470 0.094 0.000 0.225 139 S C 1.946 176.507 174.600 -0.065 0.000 1.030 139 S CA 1.333 59.458 58.200 -0.124 0.000 0.999 139 S CB -0.124 62.979 63.200 -0.162 0.000 0.844 139 S HN 0.080 nan 8.310 nan 0.000 0.459 140 R N 1.242 121.634 120.500 -0.179 0.000 2.092 140 R HA 0.076 4.473 4.340 0.094 0.000 0.231 140 R C 1.751 178.115 176.300 0.106 0.000 1.119 140 R CA 1.465 57.518 56.100 -0.078 0.000 0.970 140 R CB -0.944 29.225 30.300 -0.218 0.000 0.864 140 R HN 0.511 nan 8.270 nan 0.000 0.440 141 F N -0.127 119.841 119.950 0.029 0.000 2.102 141 F HA -0.143 4.419 4.527 0.058 0.000 0.298 141 F C 2.423 178.239 175.800 0.027 0.000 1.105 141 F CA 0.572 58.584 58.000 0.019 0.000 1.239 141 F CB -0.406 38.584 39.000 -0.018 0.000 0.991 141 F HN 0.215 nan 8.300 nan 0.000 0.474 142 A N -0.034 122.917 122.820 0.218 0.000 1.972 142 A HA -0.225 4.152 4.320 0.094 0.000 0.219 142 A C 1.912 179.572 177.584 0.127 0.000 1.169 142 A CA 1.313 53.428 52.037 0.130 0.000 0.635 142 A CB -1.183 17.869 19.000 0.087 0.000 0.810 142 A HN 0.469 nan 8.150 nan 0.000 0.446 143 F N 1.458 121.419 119.950 0.017 0.000 2.084 143 F HA -0.156 4.423 4.527 0.088 0.000 0.296 143 F C 2.011 177.823 175.800 0.020 0.000 1.111 143 F CA 1.956 59.959 58.000 0.005 0.000 1.224 143 F CB -0.306 38.684 39.000 -0.015 0.000 0.991 143 F HN 0.188 nan 8.300 nan 0.000 0.471 144 N N 0.782 119.485 118.700 0.005 0.000 2.104 144 N HA -0.237 4.560 4.740 0.094 0.000 0.190 144 N C 1.924 177.362 175.510 -0.121 0.000 1.024 144 N CA 1.697 54.693 53.050 -0.091 0.000 0.853 144 N CB -0.703 37.846 38.487 0.103 0.000 1.008 144 N HN 0.576 nan 8.380 nan 0.000 0.424 145 E N 0.657 120.832 120.200 -0.041 0.000 2.072 145 E HA -0.077 4.329 4.350 0.094 0.000 0.191 145 E C 2.055 178.607 176.600 -0.080 0.000 0.985 145 E CA 0.566 56.940 56.400 -0.044 0.000 0.801 145 E CB -0.027 29.670 29.700 -0.006 0.000 0.750 145 E HN 0.250 nan 8.360 nan 0.000 0.452 146 L N 0.485 121.647 121.223 -0.101 0.000 2.056 146 L HA -0.172 4.224 4.340 0.094 0.000 0.207 146 L C 2.623 179.395 176.870 -0.162 0.000 1.078 146 L CA 0.469 55.244 54.840 -0.108 0.000 0.749 146 L CB -0.304 41.705 42.059 -0.084 0.000 0.901 146 L HN 0.281 nan 8.230 nan 0.000 0.433 147 L N 0.088 121.137 121.223 -0.289 0.000 2.046 147 L HA -0.213 4.183 4.340 0.094 0.000 0.208 147 L C 2.257 179.022 176.870 -0.175 0.000 1.077 147 L CA 1.764 56.420 54.840 -0.307 0.000 0.747 147 L CB -0.735 40.999 42.059 -0.540 0.000 0.896 147 L HN 0.256 nan 8.230 nan 0.000 0.432 148 N N 0.219 118.832 118.700 -0.145 0.000 2.084 148 N HA -0.138 4.658 4.740 0.094 0.000 0.190 148 N C 1.825 177.294 175.510 -0.068 0.000 1.030 148 N CA 1.687 54.684 53.050 -0.088 0.000 0.849 148 N CB -0.547 37.898 38.487 -0.069 0.000 1.012 148 N HN 0.525 nan 8.380 nan 0.000 0.423 149 A N 0.871 123.651 122.820 -0.067 0.000 1.969 149 A HA 0.008 4.385 4.320 0.094 0.000 0.218 149 A C 2.378 179.933 177.584 -0.047 0.000 1.169 149 A CA 0.749 52.756 52.037 -0.050 0.000 0.635 149 A CB -0.564 18.409 19.000 -0.044 0.000 0.810 149 A HN 0.199 nan 8.150 nan 0.000 0.445 150 L N -1.010 120.177 121.223 -0.060 0.000 2.109 150 L HA -0.108 4.288 4.340 0.094 0.000 0.207 150 L C 2.313 179.157 176.870 -0.043 0.000 1.086 150 L CA 1.224 56.034 54.840 -0.050 0.000 0.760 150 L CB -0.291 41.732 42.059 -0.060 0.000 0.910 150 L HN 0.423 nan 8.230 nan 0.000 0.437 151 E N -0.611 119.558 120.200 -0.051 0.000 2.481 151 E HA -0.120 4.287 4.350 0.094 0.000 0.195 151 E C 1.797 178.379 176.600 -0.030 0.000 1.047 151 E CA -0.011 56.365 56.400 -0.039 0.000 0.867 151 E CB 0.266 29.939 29.700 -0.044 0.000 0.858 151 E HN 0.341 nan 8.360 nan 0.000 0.513 152 E N 1.190 121.371 120.200 -0.031 0.000 2.106 152 E HA -0.115 4.292 4.350 0.094 0.000 0.192 152 E C 0.449 177.037 176.600 -0.020 0.000 0.984 152 E CA 1.209 57.594 56.400 -0.025 0.000 0.806 152 E CB 0.176 29.861 29.700 -0.026 0.000 0.750 152 E HN 0.181 nan 8.360 nan 0.000 0.458 164 K N 1.556 121.956 120.400 -0.000 0.000 2.365 164 K HA 0.149 4.525 4.320 0.094 0.000 0.197 164 K C 1.121 177.725 176.600 0.005 0.000 1.042 164 K CA 1.006 57.292 56.287 -0.002 0.000 0.987 164 K CB 0.020 32.518 32.500 -0.003 0.000 0.779 164 K HN 0.008 nan 8.250 nan 0.000 0.484 165 K N 1.215 121.621 120.400 0.011 0.000 2.148 165 K HA -0.049 4.328 4.320 0.094 0.000 0.204 165 K C 2.042 178.654 176.600 0.020 0.000 1.050 165 K CA 1.416 57.714 56.287 0.018 0.000 0.942 165 K CB -0.166 32.344 32.500 0.017 0.000 0.724 165 K HN 0.289 nan 8.250 nan 0.000 0.446 166 Q N 0.015 119.823 119.800 0.012 0.000 2.245 166 Q HA 0.100 4.497 4.340 0.094 0.000 0.201 166 Q C 2.139 178.144 176.000 0.009 0.000 0.955 166 Q CA 0.960 56.770 55.803 0.012 0.000 0.870 166 Q CB -0.028 28.714 28.738 0.007 0.000 0.945 166 Q HN 0.395 nan 8.270 nan 0.000 0.461 167 A N 1.221 124.041 122.820 -0.000 0.000 1.968 167 A HA -0.135 4.242 4.320 0.094 0.000 0.217 167 A C 1.976 179.551 177.584 -0.014 0.000 1.169 167 A CA 0.909 52.937 52.037 -0.016 0.000 0.638 167 A CB -0.190 18.792 19.000 -0.031 0.000 0.812 167 A HN 0.156 nan 8.150 nan 0.000 0.446 168 R N -0.156 120.352 120.500 0.014 0.000 2.073 168 R HA -0.136 4.261 4.340 0.094 0.000 0.229 168 R C 2.471 178.842 176.300 0.119 0.000 1.120 168 R CA 1.519 57.659 56.100 0.066 0.000 0.967 168 R CB -0.310 30.042 30.300 0.087 0.000 0.862 168 R HN 0.893 nan 8.270 nan 0.000 0.436 169 Q N -0.228 119.617 119.800 0.075 0.000 2.378 169 Q HA 0.061 4.457 4.340 0.094 0.000 0.205 169 Q C 1.701 177.739 176.000 0.062 0.000 0.954 169 Q CA 1.138 56.983 55.803 0.070 0.000 0.901 169 Q CB 0.094 28.858 28.738 0.043 0.000 0.981 169 Q HN 0.201 nan 8.270 nan 0.000 0.483 170 A N 1.588 124.437 122.820 0.048 0.000 1.898 170 A HA 0.200 4.576 4.320 0.094 0.000 0.214 170 A C 2.364 179.982 177.584 0.057 0.000 1.183 170 A CA 1.139 53.198 52.037 0.036 0.000 0.622 170 A CB -0.620 18.388 19.000 0.013 0.000 0.824 170 A HN 0.481 nan 8.150 nan 0.000 0.444 171 A N -0.271 122.589 122.820 0.068 0.000 2.014 171 A HA -0.074 4.302 4.320 0.094 0.000 0.218 171 A C 2.109 179.911 177.584 0.364 0.000 1.163 171 A CA 1.081 53.176 52.037 0.098 0.000 0.652 171 A CB -0.428 18.465 19.000 -0.179 0.000 0.808 171 A HN 0.481 nan 8.150 nan 0.000 0.449 172 R N -0.403 120.306 120.500 0.347 0.000 2.293 172 R HA -0.046 4.351 4.340 0.094 0.000 0.219 172 R C 2.124 178.476 176.300 0.087 0.000 1.091 172 R CA 0.723 56.947 56.100 0.207 0.000 1.004 172 R CB -0.343 30.021 30.300 0.106 0.000 0.865 172 R HN 0.532 nan 8.270 nan 0.000 0.469 173 A N 0.826 123.699 122.820 0.089 0.000 2.019 173 A HA -0.105 4.271 4.320 0.094 0.000 0.219 173 A C 2.152 179.754 177.584 0.030 0.000 1.164 173 A CA 1.455 53.516 52.037 0.040 0.000 0.644 173 A CB -0.272 18.748 19.000 0.033 0.000 0.805 173 A HN 0.260 nan 8.150 nan 0.000 0.449 174 V N -2.545 117.407 119.914 0.063 0.000 3.406 174 V HA 0.255 4.432 4.120 0.094 0.000 0.263 174 V C 0.835 176.924 176.094 -0.008 0.000 1.172 174 V CA 0.005 62.328 62.300 0.039 0.000 1.140 174 V CB -1.050 30.818 31.823 0.076 0.000 0.784 174 V HN 0.327 nan 8.190 nan 0.000 0.467 175 L N 3.145 124.345 121.223 -0.038 0.000 2.416 175 L HA 0.338 4.734 4.340 0.094 0.000 0.272 175 L C -1.560 175.249 176.870 -0.101 0.000 1.161 175 L CA -1.409 53.359 54.840 -0.119 0.000 0.845 175 L CB 0.427 42.362 42.059 -0.208 0.000 1.119 175 L HN 0.202 nan 8.230 nan 0.000 0.464 176 P HA 0.163 nan 4.420 nan 0.000 0.276 176 P C -0.272 176.986 177.300 -0.070 0.000 1.261 176 P CA -0.552 62.490 63.100 -0.098 0.000 0.800 176 P CB 0.700 32.315 31.700 -0.143 0.000 1.066 177 N N 0.066 118.743 118.700 -0.040 0.000 2.364 177 N HA -0.103 4.694 4.740 0.094 0.000 0.183 177 N C 1.627 177.143 175.510 0.009 0.000 1.022 177 N CA 1.317 54.357 53.050 -0.017 0.000 0.883 177 N CB -0.888 37.599 38.487 -0.000 0.000 0.965 177 N HN 0.494 nan 8.380 nan 0.000 0.438 178 A N 0.156 122.997 122.820 0.034 0.000 2.119 178 A HA 0.004 4.380 4.320 0.094 0.000 0.217 178 A C 0.858 178.460 177.584 0.030 0.000 1.153 178 A CA 0.382 52.475 52.037 0.093 0.000 0.692 178 A CB -0.668 18.478 19.000 0.245 0.000 0.799 178 A HN 0.164 nan 8.150 nan 0.000 0.458 179 T N 1.978 116.515 114.554 -0.028 0.000 2.866 179 T HA 0.049 4.455 4.350 0.094 0.000 0.293 179 T C 0.173 174.849 174.700 -0.040 0.000 1.005 179 T CA 0.106 62.171 62.100 -0.058 0.000 1.162 179 T CB 0.238 69.047 68.868 -0.099 0.000 0.968 179 T HN 0.520 nan 8.240 nan 0.000 0.530 180 E N 2.464 122.641 120.200 -0.039 0.000 2.376 180 E HA 0.183 4.589 4.350 0.094 0.000 0.266 180 E C -0.108 176.466 176.600 -0.043 0.000 1.009 180 E CA -0.355 56.023 56.400 -0.037 0.000 0.902 180 E CB 0.480 30.159 29.700 -0.036 0.000 0.972 180 E HN 0.732 nan 8.360 nan 0.000 0.439 181 S N 4.405 120.080 115.700 -0.043 0.000 2.536 181 S HA 0.596 5.122 4.470 0.094 0.000 0.298 181 S C -0.445 174.124 174.600 -0.052 0.000 1.083 181 S CA -1.062 57.114 58.200 -0.040 0.000 0.995 181 S CB 1.738 64.915 63.200 -0.038 0.000 1.058 181 S HN 0.487 nan 8.310 nan 0.000 0.488 182 R N 1.191 121.671 120.500 -0.032 0.000 2.387 182 R HA 0.670 5.067 4.340 0.094 0.000 0.314 182 R C -1.150 175.164 176.300 0.022 0.000 0.958 182 R CA -0.527 55.540 56.100 -0.055 0.000 0.846 182 R CB 1.554 31.852 30.300 -0.003 0.000 1.147 182 R HN 0.758 nan 8.270 nan 0.000 0.447 183 I N 2.308 122.877 120.570 -0.001 0.000 2.619 183 I HA 0.283 4.509 4.170 0.094 0.000 0.292 183 I C -1.124 175.102 176.117 0.182 0.000 1.100 183 I CA -0.995 60.364 61.300 0.099 0.000 1.043 183 I CB 2.237 40.273 38.000 0.061 0.000 1.239 183 I HN 0.272 nan 8.210 nan 0.000 0.420 184 V N 7.671 127.726 119.914 0.236 0.000 2.370 184 V HA 0.436 4.613 4.120 0.094 0.000 0.279 184 V C -0.408 175.765 176.094 0.131 0.000 1.029 184 V CA -0.559 61.871 62.300 0.216 0.000 0.870 184 V CB 1.420 33.346 31.823 0.171 0.000 0.984 184 V HN 0.470 nan 8.190 nan 0.000 0.451 185 V N 5.310 125.262 119.914 0.064 0.000 2.483 185 V HA 0.719 4.896 4.120 0.094 0.000 0.297 185 V C -0.257 175.821 176.094 -0.028 0.000 1.027 185 V CA 0.148 62.355 62.300 -0.156 0.000 0.855 185 V CB 2.280 33.911 31.823 -0.320 0.000 0.995 185 V HN 0.908 nan 8.190 nan 0.000 0.424 186 S N 4.339 119.993 115.700 -0.076 0.000 2.536 186 S HA 1.006 5.532 4.470 0.094 0.000 0.298 186 S C -0.019 174.689 174.600 0.180 0.000 1.083 186 S CA -0.164 58.125 58.200 0.148 0.000 0.995 186 S CB 1.790 65.050 63.200 0.101 0.000 1.058 186 S HN 1.464 nan 8.310 nan 0.000 0.488 187 G N 1.594 110.571 108.800 0.295 0.000 2.579 187 G HA2 0.473 4.490 3.960 0.094 0.000 0.292 187 G HA3 0.473 4.490 3.960 0.094 0.000 0.292 187 G C -1.288 173.756 174.900 0.241 0.000 1.484 187 G CA -1.074 44.048 45.100 0.037 0.000 0.813 187 G HN 0.720 nan 8.290 nan 0.000 0.515 188 N N -0.807 117.964 118.700 0.117 0.000 2.354 188 N HA 0.287 5.084 4.740 0.094 0.000 0.246 188 N C 0.741 176.594 175.510 0.572 0.000 1.285 188 N CA -0.486 52.729 53.050 0.274 0.000 0.925 188 N CB 0.517 39.041 38.487 0.061 0.000 1.174 188 N HN 0.186 nan 8.380 nan 0.000 0.478 189 F N -0.991 119.154 119.950 0.324 0.000 2.216 189 F HA 0.005 4.588 4.527 0.094 0.000 0.300 189 F C 2.447 178.435 175.800 0.313 0.000 1.085 189 F CA 0.912 59.173 58.000 0.435 0.000 1.326 189 F CB -0.694 38.458 39.000 0.252 0.000 1.027 189 F HN 0.631 nan 8.300 nan 0.000 0.497 190 R N -0.157 120.530 120.500 0.312 0.000 2.075 190 R HA -0.126 4.270 4.340 0.094 0.000 0.232 190 R C 2.013 178.391 176.300 0.129 0.000 1.126 190 R CA 1.895 58.086 56.100 0.152 0.000 0.963 190 R CB -0.381 29.923 30.300 0.007 0.000 0.858 190 R HN 0.169 nan 8.270 nan 0.000 0.435 191 T N -0.409 114.147 114.554 0.004 0.000 2.746 191 T HA -0.157 4.249 4.350 0.094 0.000 0.267 191 T C 1.231 175.890 174.700 -0.068 0.000 1.039 191 T CA 1.555 63.518 62.100 -0.229 0.000 1.142 191 T CB -0.292 68.187 68.868 -0.649 0.000 0.866 191 T HN 0.448 nan 8.240 nan 0.000 0.444 192 W N 1.514 122.956 121.300 0.236 0.000 2.379 192 W HA 0.034 4.750 4.660 0.093 0.000 0.307 192 W C 2.757 179.519 176.519 0.405 0.000 1.200 192 W CA 0.307 57.898 57.345 0.409 0.000 1.297 192 W CB -0.166 29.509 29.460 0.358 0.000 1.140 192 W HN 0.051 nan 8.180 nan 0.000 0.507 193 R N -0.818 120.071 120.500 0.648 0.000 2.105 193 R HA -0.224 4.173 4.340 0.094 0.000 0.239 193 R C 1.868 178.420 176.300 0.421 0.000 1.135 193 R CA 1.920 58.339 56.100 0.532 0.000 0.967 193 R CB -0.725 29.800 30.300 0.375 0.000 0.861 193 R HN 0.344 nan 8.270 nan 0.000 0.442 194 H N -0.372 118.858 119.070 0.268 0.000 2.363 194 H HA -0.107 4.505 4.556 0.094 0.000 0.301 194 H C 1.742 177.219 175.328 0.248 0.000 1.074 194 H CA 1.540 57.716 56.048 0.212 0.000 1.354 194 H CB -0.135 29.709 29.762 0.136 0.000 1.397 194 H HN 0.153 nan 8.280 nan 0.000 0.516 195 F N 0.607 120.642 119.950 0.141 0.000 2.102 195 F HA -0.106 4.477 4.527 0.093 0.000 0.298 195 F C 1.947 177.739 175.800 -0.014 0.000 1.105 195 F CA 1.590 59.578 58.000 -0.020 0.000 1.239 195 F CB -0.515 38.507 39.000 0.036 0.000 0.991 195 F HN 0.193 nan 8.300 nan 0.000 0.474 196 I N 0.363 120.866 120.570 -0.111 0.000 2.202 196 I HA -0.188 4.038 4.170 0.094 0.000 0.242 196 I C 2.737 178.685 176.117 -0.282 0.000 1.091 196 I CA 1.471 62.561 61.300 -0.350 0.000 1.368 196 I CB -1.306 36.457 38.000 -0.395 0.000 1.058 196 I HN 0.290 nan 8.210 nan 0.000 0.410 197 G N 0.058 108.834 108.800 -0.039 0.000 2.498 197 G HA2 -0.237 3.780 3.960 0.094 0.000 0.219 197 G HA3 -0.237 3.780 3.960 0.094 0.000 0.219 197 G C 1.667 176.549 174.900 -0.030 0.000 1.119 197 G CA 0.568 45.749 45.100 0.135 0.000 0.766 197 G HN 0.318 nan 8.290 nan 0.000 0.552 198 M N -1.148 118.362 119.600 -0.150 0.000 2.552 198 M HA 0.283 4.819 4.480 0.094 0.000 0.264 198 M C 2.381 178.590 176.300 -0.151 0.000 1.159 198 M CA 0.414 55.630 55.300 -0.139 0.000 1.176 198 M CB 0.404 32.923 32.600 -0.136 0.000 1.327 198 M HN -0.035 nan 8.290 nan 0.000 0.481 199 R N -0.075 120.256 120.500 -0.282 0.000 2.175 199 R HA 0.297 4.694 4.340 0.094 0.000 0.202 199 R C 1.797 177.944 176.300 -0.254 0.000 1.018 199 R CA 1.157 57.076 56.100 -0.302 0.000 1.029 199 R CB -0.745 29.213 30.300 -0.569 0.000 0.959 199 R HN 0.379 nan 8.270 nan 0.000 0.480 200 A N 1.057 123.713 122.820 -0.274 0.000 2.238 200 A HA -0.014 4.363 4.320 0.094 0.000 0.208 200 A C 1.854 179.363 177.584 -0.124 0.000 1.177 200 A CA 1.087 53.009 52.037 -0.191 0.000 0.804 200 A CB -0.163 18.704 19.000 -0.222 0.000 0.823 200 A HN 0.360 nan 8.150 nan 0.000 0.482 201 S N -1.222 114.399 115.700 -0.132 0.000 2.566 201 S HA 0.158 4.685 4.470 0.094 0.000 0.234 201 S C 0.775 175.201 174.600 -0.290 0.000 1.075 201 S CA 0.117 58.232 58.200 -0.142 0.000 0.926 201 S CB -0.166 62.986 63.200 -0.080 0.000 0.811 201 S HN 0.340 nan 8.310 nan 0.000 0.518 202 E N 0.435 120.489 120.200 -0.244 0.000 2.391 202 E HA 0.286 4.692 4.350 0.094 0.000 0.255 202 E C 0.824 177.266 176.600 -0.264 0.000 1.187 202 E CA 0.003 56.234 56.400 -0.282 0.000 0.941 202 E CB 0.379 30.005 29.700 -0.123 0.000 1.010 202 E HN 0.306 nan 8.360 nan 0.000 0.458 203 H N 1.105 120.170 119.070 -0.009 0.000 2.439 203 H HA 0.295 4.907 4.556 0.094 0.000 0.299 203 H C 0.000 175.323 175.328 -0.009 0.000 1.033 203 H CA 1.087 57.129 56.048 -0.009 0.000 1.348 203 H CB 0.145 29.904 29.762 -0.005 0.000 1.449 203 H HN 0.539 nan 8.280 nan 0.000 0.544 204 A N 2.108 124.992 122.820 0.107 0.000 2.429 204 A HA -0.170 4.206 4.320 0.094 0.000 0.290 204 A C -0.269 177.333 177.584 0.031 0.000 1.439 204 A CA 0.785 52.866 52.037 0.073 0.000 0.731 204 A CB -1.781 17.277 19.000 0.096 0.000 1.138 204 A HN 0.430 nan 8.150 nan 0.000 0.384 205 D N -0.155 120.259 120.400 0.023 0.000 2.268 205 D HA 0.576 5.273 4.640 0.094 0.000 0.249 205 D C 1.432 177.747 176.300 0.025 0.000 1.008 205 D CA 0.117 54.136 54.000 0.032 0.000 0.939 205 D CB 1.875 42.698 40.800 0.038 0.000 1.170 205 D HN 0.185 nan 8.370 nan 0.000 0.468 206 V N 2.350 122.278 119.914 0.024 0.000 2.283 206 V HA -0.147 4.030 4.120 0.094 0.000 0.243 206 V C 2.343 178.440 176.094 0.006 0.000 1.039 206 V CA 1.581 63.890 62.300 0.015 0.000 1.016 206 V CB -0.471 31.355 31.823 0.004 0.000 0.650 206 V HN 0.662 nan 8.190 nan 0.000 0.449 207 E N -0.211 119.994 120.200 0.008 0.000 2.072 207 E HA -0.234 4.172 4.350 0.094 0.000 0.191 207 E C 2.130 178.744 176.600 0.023 0.000 0.985 207 E CA 1.372 57.777 56.400 0.008 0.000 0.801 207 E CB -0.106 29.600 29.700 0.010 0.000 0.750 207 E HN 0.485 nan 8.360 nan 0.000 0.452 208 I N 1.009 121.602 120.570 0.038 0.000 2.493 208 I HA -0.201 4.026 4.170 0.094 0.000 0.254 208 I C 2.210 178.325 176.117 -0.004 0.000 1.160 208 I CA 1.031 62.367 61.300 0.061 0.000 1.445 208 I CB -0.054 38.001 38.000 0.092 0.000 1.086 208 I HN 0.016 nan 8.210 nan 0.000 0.433 209 R N 0.049 120.531 120.500 -0.032 0.000 2.070 209 R HA -0.211 4.186 4.340 0.094 0.000 0.232 209 R C 2.317 178.586 176.300 -0.053 0.000 1.138 209 R CA 1.915 57.975 56.100 -0.067 0.000 0.936 209 R CB -0.467 29.810 30.300 -0.038 0.000 0.839 209 R HN 0.438 nan 8.270 nan 0.000 0.429 210 E N 0.246 120.432 120.200 -0.024 0.000 2.118 210 E HA -0.188 4.219 4.350 0.094 0.000 0.195 210 E C 1.872 178.466 176.600 -0.011 0.000 0.992 210 E CA 1.448 57.835 56.400 -0.021 0.000 0.804 210 E CB 0.159 29.848 29.700 -0.017 0.000 0.741 210 E HN 0.120 nan 8.360 nan 0.000 0.458 211 V N 1.069 120.997 119.914 0.023 0.000 2.295 211 V HA -0.273 3.904 4.120 0.094 0.000 0.246 211 V C 2.437 178.601 176.094 0.117 0.000 1.049 211 V CA 1.883 64.229 62.300 0.076 0.000 1.024 211 V CB -0.790 31.118 31.823 0.142 0.000 0.648 211 V HN 0.416 nan 8.190 nan 0.000 0.447 212 A N -0.412 122.444 122.820 0.060 0.000 1.930 212 A HA -0.116 4.260 4.320 0.094 0.000 0.217 212 A C 2.357 179.882 177.584 -0.099 0.000 1.175 212 A CA 1.838 53.846 52.037 -0.048 0.000 0.627 212 A CB -0.540 18.183 19.000 -0.462 0.000 0.815 212 A HN 0.346 nan 8.150 nan 0.000 0.443 213 V N 0.105 119.959 119.914 -0.101 0.000 2.379 213 V HA -0.156 4.020 4.120 0.094 0.000 0.245 213 V C 2.459 178.490 176.094 -0.106 0.000 1.044 213 V CA 1.902 64.135 62.300 -0.111 0.000 1.036 213 V CB -0.607 31.169 31.823 -0.078 0.000 0.664 213 V HN 0.481 nan 8.190 nan 0.000 0.453 214 E N -0.614 119.540 120.200 -0.077 0.000 2.150 214 E HA -0.161 4.245 4.350 0.094 0.000 0.193 214 E C 2.247 178.767 176.600 -0.133 0.000 0.985 214 E CA 1.306 57.653 56.400 -0.088 0.000 0.814 214 E CB -0.469 29.194 29.700 -0.062 0.000 0.752 214 E HN 0.609 nan 8.360 nan 0.000 0.466 215 C N 0.454 119.681 119.300 -0.121 0.000 2.466 215 C HA -0.067 4.450 4.460 0.094 0.000 0.278 215 C C 2.746 177.501 174.990 -0.392 0.000 1.288 215 C CA 0.307 59.183 59.018 -0.236 0.000 1.722 215 C CB -0.987 26.720 27.740 -0.055 0.000 2.017 215 C HN 0.371 nan 8.230 nan 0.000 0.488 216 L N 1.621 122.652 121.223 -0.320 0.000 2.046 216 L HA -0.114 4.283 4.340 0.094 0.000 0.208 216 L C 2.668 179.327 176.870 -0.352 0.000 1.077 216 L CA 1.946 56.536 54.840 -0.416 0.000 0.747 216 L CB -0.783 41.066 42.059 -0.349 0.000 0.896 216 L HN 0.266 nan 8.230 nan 0.000 0.432 217 R N -0.567 119.793 120.500 -0.234 0.000 2.091 217 R HA -0.170 4.227 4.340 0.094 0.000 0.238 217 R C 2.143 178.328 176.300 -0.192 0.000 1.136 217 R CA 1.516 57.516 56.100 -0.167 0.000 0.959 217 R CB -0.088 30.141 30.300 -0.118 0.000 0.856 217 R HN 0.286 nan 8.270 nan 0.000 0.437 218 K N 0.370 120.623 120.400 -0.246 0.000 2.155 218 K HA -0.082 4.294 4.320 0.094 0.000 0.203 218 K C 2.069 178.473 176.600 -0.326 0.000 1.052 218 K CA 0.935 57.074 56.287 -0.247 0.000 0.948 218 K CB -0.107 32.242 32.500 -0.252 0.000 0.728 218 K HN 0.303 nan 8.250 nan 0.000 0.448 219 L N 0.887 121.792 121.223 -0.530 0.000 2.291 219 L HA -0.108 4.289 4.340 0.094 0.000 0.214 219 L C 2.394 178.987 176.870 -0.462 0.000 1.120 219 L CA 0.852 55.234 54.840 -0.765 0.000 0.799 219 L CB -0.176 40.916 42.059 -1.611 0.000 0.925 219 L HN 0.187 nan 8.230 nan 0.000 0.446 220 Q N -0.894 118.738 119.800 -0.280 0.000 2.245 220 Q HA -0.108 4.288 4.340 0.094 0.000 0.201 220 Q C 2.294 178.283 176.000 -0.017 0.000 0.955 220 Q CA 0.928 56.702 55.803 -0.048 0.000 0.870 220 Q CB 0.189 28.917 28.738 -0.016 0.000 0.945 220 Q HN 0.369 nan 8.270 nan 0.000 0.461 221 V N 0.533 120.409 119.914 -0.064 0.000 2.323 221 V HA -0.218 3.959 4.120 0.094 0.000 0.244 221 V C 2.170 178.262 176.094 -0.003 0.000 1.041 221 V CA 1.872 64.154 62.300 -0.030 0.000 1.025 221 V CB -0.764 31.030 31.823 -0.048 0.000 0.656 221 V HN 0.351 nan 8.190 nan 0.000 0.451 222 A N -0.313 122.489 122.820 -0.029 0.000 1.897 222 A HA 0.367 4.743 4.320 0.094 0.000 0.215 222 A C 1.530 179.187 177.584 0.121 0.000 1.181 222 A CA 1.371 53.426 52.037 0.031 0.000 0.620 222 A CB -0.265 18.732 19.000 -0.005 0.000 0.821 222 A HN 0.711 nan 8.150 nan 0.000 0.443 223 A N -0.764 122.143 122.820 0.144 0.000 2.763 223 A HA 0.625 5.001 4.320 0.094 0.000 0.325 223 A C -1.978 175.761 177.584 0.258 0.000 1.209 223 A CA -1.166 51.034 52.037 0.271 0.000 0.764 223 A CB 0.624 19.896 19.000 0.453 0.000 1.120 223 A HN 0.106 nan 8.150 nan 0.000 0.463 224 P HA -0.121 nan 4.420 nan 0.000 0.216 224 P C 1.476 178.862 177.300 0.142 0.000 1.150 224 P CA 1.870 65.053 63.100 0.138 0.000 0.837 224 P CB 0.254 32.012 31.700 0.096 0.000 0.786 225 T N -1.383 113.248 114.554 0.129 0.000 2.937 225 T HA -0.021 4.385 4.350 0.094 0.000 0.260 225 T C 1.846 176.577 174.700 0.051 0.000 1.051 225 T CA 0.757 62.912 62.100 0.091 0.000 1.141 225 T CB -1.013 67.909 68.868 0.090 0.000 0.879 225 T HN -0.123 nan 8.240 nan 0.000 0.459 226 V N 0.613 120.547 119.914 0.034 0.000 2.490 226 V HA -0.056 4.120 4.120 0.094 0.000 0.250 226 V C 1.421 177.274 176.094 -0.402 0.000 1.061 226 V CA 1.526 63.710 62.300 -0.193 0.000 1.064 226 V CB -0.705 30.979 31.823 -0.232 0.000 0.670 226 V HN 0.458 nan 8.190 nan 0.000 0.461 227 F N -0.144 119.863 119.950 0.095 0.000 2.683 227 F HA 0.434 5.017 4.527 0.094 0.000 0.306 227 F C 1.895 177.799 175.800 0.174 0.000 1.102 227 F CA 0.341 58.441 58.000 0.168 0.000 1.244 227 F CB -0.056 38.975 39.000 0.052 0.000 1.029 227 F HN 0.069 nan 8.300 nan 0.000 0.545 228 G N 0.203 109.126 108.800 0.203 0.000 2.572 228 G HA2 -0.177 3.839 3.960 0.094 0.000 0.216 228 G HA3 -0.177 3.839 3.960 0.094 0.000 0.216 228 G C 1.442 176.394 174.900 0.086 0.000 1.133 228 G CA 0.865 46.047 45.100 0.137 0.000 0.791 228 G HN 0.396 nan 8.290 nan 0.000 0.538 229 D N 0.356 120.766 120.400 0.016 0.000 2.264 229 D HA -0.076 4.620 4.640 0.094 0.000 0.208 229 D C 0.325 176.542 176.300 -0.139 0.000 0.966 229 D CA -0.025 53.909 54.000 -0.110 0.000 0.864 229 D CB -0.381 40.277 40.800 -0.237 0.000 0.933 229 D HN 0.215 nan 8.370 nan 0.000 0.499 230 F N 1.682 121.662 119.950 0.050 0.000 2.495 230 F HA 0.225 4.809 4.527 0.095 0.000 0.365 230 F C 0.988 176.807 175.800 0.030 0.000 1.090 230 F CA -0.113 57.914 58.000 0.045 0.000 1.235 230 F CB 0.688 39.732 39.000 0.073 0.000 1.119 230 F HN -0.238 nan 8.300 nan 0.000 0.562 231 E N 4.575 124.899 120.200 0.206 0.000 2.145 231 E HA 0.346 4.753 4.350 0.094 0.000 0.262 231 E C -0.747 175.915 176.600 0.103 0.000 0.883 231 E CA -0.514 55.957 56.400 0.119 0.000 0.748 231 E CB 1.630 31.371 29.700 0.068 0.000 1.140 231 E HN 0.449 nan 8.360 nan 0.000 0.417 232 I N 3.920 124.535 120.570 0.075 0.000 2.396 232 I HA 0.049 4.275 4.170 0.094 0.000 0.289 232 I C 0.473 176.609 176.117 0.032 0.000 1.056 232 I CA 0.230 61.555 61.300 0.041 0.000 1.365 232 I CB 0.263 38.273 38.000 0.016 0.000 1.407 232 I HN 0.475 nan 8.210 nan 0.000 0.509 233 E N 3.816 124.034 120.200 0.029 0.000 2.293 233 E HA 0.504 4.910 4.350 0.094 0.000 0.270 233 E C -1.314 175.298 176.600 0.020 0.000 0.879 233 E CA -0.963 55.452 56.400 0.025 0.000 0.756 233 E CB 1.663 31.382 29.700 0.031 0.000 1.208 233 E HN 0.334 nan 8.360 nan 0.000 0.428 234 T N 3.267 117.829 114.554 0.013 0.000 2.771 234 T HA 0.308 4.715 4.350 0.094 0.000 0.291 234 T C 0.439 175.146 174.700 0.010 0.000 0.954 234 T CA -0.545 61.560 62.100 0.009 0.000 1.045 234 T CB 0.309 69.178 68.868 0.002 0.000 0.917 234 T HN 0.306 nan 8.240 nan 0.000 0.484 235 L N 1.847 123.077 121.223 0.011 0.000 2.468 235 L HA 0.392 4.788 4.340 0.094 0.000 0.254 235 L C 2.069 178.934 176.870 -0.008 0.000 1.171 235 L CA -0.824 54.019 54.840 0.005 0.000 0.809 235 L CB 0.123 42.186 42.059 0.006 0.000 1.155 235 L HN 0.764 nan 8.230 nan 0.000 0.473 236 A N 0.731 123.540 122.820 -0.017 0.000 1.948 236 A HA -0.214 4.162 4.320 0.094 0.000 0.220 236 A C 1.629 179.200 177.584 -0.022 0.000 1.177 236 A CA 1.983 54.008 52.037 -0.020 0.000 0.636 236 A CB -0.648 18.336 19.000 -0.026 0.000 0.815 236 A HN 0.935 nan 8.150 nan 0.000 0.449 237 D N -2.321 118.063 120.400 -0.026 0.000 2.349 237 D HA 0.231 4.928 4.640 0.094 0.000 0.224 237 D C 1.199 177.486 176.300 -0.021 0.000 1.029 237 D CA 1.142 55.127 54.000 -0.026 0.000 0.879 237 D CB -0.310 40.470 40.800 -0.033 0.000 0.906 237 D HN 0.812 nan 8.370 nan 0.000 0.528 238 G N 0.606 109.397 108.800 -0.016 0.000 2.234 238 G HA2 -0.285 3.731 3.960 0.094 0.000 0.235 238 G HA3 -0.285 3.731 3.960 0.094 0.000 0.235 238 G C 0.416 175.308 174.900 -0.012 0.000 0.997 238 G CA 0.325 45.416 45.100 -0.014 0.000 0.623 238 G HN 0.748 nan 8.290 nan 0.000 0.514 239 S N 0.203 115.897 115.700 -0.009 0.000 2.617 239 S HA 0.712 5.238 4.470 0.094 0.000 0.269 239 S C -0.064 174.539 174.600 0.004 0.000 1.292 239 S CA -0.301 57.896 58.200 -0.005 0.000 1.010 239 S CB 1.789 64.988 63.200 -0.001 0.000 0.944 239 S HN 0.546 nan 8.310 nan 0.000 0.536 240 Q N 1.013 120.813 119.800 0.000 0.000 2.226 240 Q HA 0.664 5.060 4.340 0.094 0.000 0.256 240 Q C -0.346 175.658 176.000 0.006 0.000 0.962 240 Q CA -0.617 55.187 55.803 0.002 0.000 0.887 240 Q CB 1.904 30.635 28.738 -0.011 0.000 1.282 240 Q HN 0.880 nan 8.270 nan 0.000 0.449 241 M N -0.790 118.819 119.600 0.014 0.000 2.575 241 M HA 0.890 5.427 4.480 0.094 0.000 0.284 241 M C -1.868 174.440 176.300 0.012 0.000 1.253 241 M CA -0.983 54.322 55.300 0.008 0.000 0.861 241 M CB 2.360 34.981 32.600 0.036 0.000 1.733 241 M HN 0.533 nan 8.290 nan 0.000 0.462 242 A N 1.383 124.206 122.820 0.006 0.000 2.356 242 A HA 0.889 5.265 4.320 0.094 0.000 0.310 242 A C -0.600 177.076 177.584 0.153 0.000 1.075 242 A CA -0.428 51.650 52.037 0.068 0.000 0.746 242 A CB 1.374 20.374 19.000 -0.001 0.000 1.221 242 A HN 0.966 nan 8.150 nan 0.000 0.443 243 T N -1.171 113.506 114.554 0.206 0.000 2.906 243 T HA 0.808 5.215 4.350 0.094 0.000 0.295 243 T C -0.349 174.426 174.700 0.124 0.000 1.075 243 T CA -0.686 61.517 62.100 0.172 0.000 1.005 243 T CB 1.752 70.662 68.868 0.070 0.000 1.136 243 T HN 1.124 nan 8.240 nan 0.000 0.498 244 S N 1.474 117.158 115.700 -0.026 0.000 2.547 244 S HA 0.734 5.260 4.470 0.094 0.000 0.281 244 S C -2.331 172.178 174.600 -0.152 0.000 1.118 244 S CA -1.042 57.007 58.200 -0.251 0.000 0.947 244 S CB 0.468 63.223 63.200 -0.741 0.000 1.053 244 S HN 0.921 nan 8.310 nan 0.000 0.482 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.046 63.100 -0.090 0.000 0.800 245 P CB 0.000 31.655 31.700 -0.076 0.000 0.726