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 2qnu_1_A DATA FIRST_RESID 4 DATA SEQUENCE VGFYGXLAGR GDFVSRGLPN TFVEPWDAWL ASGXRASQDE LGAAWLDAYL DATA SEQUENCE TSPLWRFAIA PGLLGGEAVT GVVXPSIDRV GRYFPLTVAC LLPANADLGG DATA SEQUENCE LVGGDDGWFE QVESLLLSTL EPEAEVEAFE QAVAQLPAPP CGPRIEQSLI DATA SEQUENCE SGNLLRSEAV TPAQRLAALA QHACDGASHW WGRGSARISA GLXRYQGLPP DATA SEQUENCE APAFGRFLTG E 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.130 176.094 0.060 0.000 1.182 4 V CA 0.000 62.338 62.300 0.063 0.000 1.235 4 V CB 0.000 31.910 31.823 0.144 0.000 1.184 5 G N 1.754 110.601 108.800 0.079 0.000 2.788 5 G HA2 0.976 4.935 3.960 -0.001 0.000 0.293 5 G HA3 0.976 4.935 3.960 -0.001 0.000 0.293 5 G C -1.677 173.369 174.900 0.243 0.000 1.392 5 G CA -0.469 44.688 45.100 0.095 0.000 0.810 5 G HN 1.514 nan 8.290 nan 0.000 0.508 6 F N -1.859 118.207 119.950 0.194 0.000 2.626 6 F HA 0.864 5.390 4.527 -0.001 0.000 0.311 6 F C -1.608 174.472 175.800 0.468 0.000 1.088 6 F CA -1.916 56.278 58.000 0.324 0.000 0.949 6 F CB 2.064 41.270 39.000 0.343 0.000 1.322 6 F HN 0.690 nan 8.300 nan 0.000 0.461 7 Y N 0.809 121.447 120.300 0.563 0.000 2.442 7 Y HA 0.692 5.242 4.550 -0.001 0.000 0.330 7 Y C -0.553 175.756 175.900 0.680 0.000 1.100 7 Y CA -0.257 58.146 58.100 0.505 0.000 1.034 7 Y CB 1.984 40.717 38.460 0.456 0.000 1.285 7 Y HN 1.392 nan 8.280 nan 0.000 0.440 11 A N 1.590 124.362 122.820 -0.079 0.000 1.978 11 A HA -0.032 4.288 4.320 -0.001 0.000 0.220 11 A C 1.763 179.311 177.584 -0.060 0.000 1.170 11 A CA 1.992 53.989 52.037 -0.066 0.000 0.636 11 A CB -0.602 18.364 19.000 -0.056 0.000 0.810 11 A HN 0.990 nan 8.150 nan 0.000 0.448 12 G N -1.550 107.215 108.800 -0.058 0.000 2.848 12 G HA2 0.265 4.224 3.960 -0.001 0.000 0.208 12 G HA3 0.265 4.224 3.960 -0.001 0.000 0.208 12 G C 0.686 175.571 174.900 -0.026 0.000 1.152 12 G CA 0.018 45.095 45.100 -0.038 0.000 0.789 12 G HN 0.446 nan 8.290 nan 0.000 0.531 13 R N -2.385 118.096 120.500 -0.032 0.000 2.771 13 R HA 0.496 4.835 4.340 -0.001 0.000 0.274 13 R C 1.187 177.454 176.300 -0.054 0.000 0.987 13 R CA -0.102 55.985 56.100 -0.021 0.000 0.908 13 R CB 1.626 31.935 30.300 0.016 0.000 1.213 13 R HN -0.010 nan 8.270 nan 0.000 0.468 14 G N 0.052 108.820 108.800 -0.053 0.000 2.459 14 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.213 14 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.213 14 G C 0.106 174.930 174.900 -0.126 0.000 1.155 14 G CA 0.447 45.496 45.100 -0.085 0.000 0.811 14 G HN 0.466 nan 8.290 nan 0.000 0.534 15 D N -1.050 119.298 120.400 -0.087 0.000 2.437 15 D HA 0.403 5.042 4.640 -0.001 0.000 0.259 15 D C -0.195 176.021 176.300 -0.141 0.000 1.118 15 D CA -1.248 52.686 54.000 -0.110 0.000 1.017 15 D CB 0.690 41.495 40.800 0.009 0.000 1.120 15 D HN -0.031 nan 8.370 nan 0.000 0.541 16 F N 0.009 119.932 119.950 -0.046 0.000 2.635 16 F HA 0.093 4.620 4.527 -0.001 0.000 0.379 16 F C 0.758 176.583 175.800 0.041 0.000 1.094 16 F CA 0.256 58.221 58.000 -0.057 0.000 1.300 16 F CB 0.303 39.282 39.000 -0.035 0.000 1.035 16 F HN -0.030 nan 8.300 nan 0.000 0.581 17 V N 0.178 120.258 119.914 0.277 0.000 2.823 17 V HA 0.860 4.979 4.120 -0.001 0.000 0.312 17 V C -0.598 175.670 176.094 0.290 0.000 1.072 17 V CA -0.648 61.838 62.300 0.309 0.000 0.937 17 V CB 1.822 33.886 31.823 0.403 0.000 1.013 17 V HN 0.712 nan 8.190 nan 0.000 0.430 18 S N 3.031 118.780 115.700 0.081 0.000 2.584 18 S HA 0.748 5.218 4.470 -0.001 0.000 0.280 18 S C -1.276 173.095 174.600 -0.381 0.000 1.162 18 S CA -0.755 57.372 58.200 -0.121 0.000 0.951 18 S CB 1.346 64.677 63.200 0.219 0.000 1.108 18 S HN 0.938 nan 8.310 nan 0.000 0.464 19 R N 1.589 121.606 120.500 -0.805 0.000 2.673 19 R HA 0.620 4.959 4.340 -0.001 0.000 0.281 19 R C 0.804 176.944 176.300 -0.266 0.000 0.991 19 R CA -0.018 55.814 56.100 -0.447 0.000 0.896 19 R CB 1.093 31.162 30.300 -0.385 0.000 1.201 19 R HN 1.362 nan 8.270 nan 0.000 0.457 20 G N 1.063 109.803 108.800 -0.100 0.000 2.168 20 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.263 20 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.263 20 G C -0.233 174.648 174.900 -0.032 0.000 0.977 20 G CA 0.372 45.445 45.100 -0.045 0.000 0.659 20 G HN 0.338 nan 8.290 nan 0.000 0.533 21 L N 1.194 122.406 121.223 -0.017 0.000 2.386 21 L HA 0.562 4.902 4.340 -0.001 0.000 0.271 21 L C -1.731 175.169 176.870 0.050 0.000 0.993 21 L CA -2.215 52.642 54.840 0.027 0.000 0.819 21 L CB 2.291 44.421 42.059 0.117 0.000 1.294 21 L HN -0.024 nan 8.230 nan 0.000 0.414 22 P HA 0.210 nan 4.420 nan 0.000 0.276 22 P C -0.211 177.128 177.300 0.066 0.000 1.261 22 P CA -0.468 62.661 63.100 0.050 0.000 0.800 22 P CB 1.146 32.870 31.700 0.041 0.000 1.066 23 N N -0.274 118.440 118.700 0.023 0.000 2.309 23 N HA -0.124 4.615 4.740 -0.001 0.000 0.182 23 N C 1.538 177.051 175.510 0.005 0.000 1.018 23 N CA 1.692 54.735 53.050 -0.011 0.000 0.876 23 N CB -0.670 37.804 38.487 -0.022 0.000 0.972 23 N HN 0.549 nan 8.380 nan 0.000 0.434 24 T N -2.661 111.917 114.554 0.039 0.000 2.897 24 T HA -0.163 4.187 4.350 -0.001 0.000 0.271 24 T C 1.698 176.465 174.700 0.112 0.000 1.084 24 T CA 0.873 63.008 62.100 0.058 0.000 1.123 24 T CB -0.528 68.376 68.868 0.060 0.000 0.865 24 T HN 0.237 nan 8.240 nan 0.000 0.496 25 F N 1.448 121.392 119.950 -0.010 0.000 2.243 25 F HA 0.316 4.843 4.527 -0.001 0.000 0.287 25 F C 2.146 177.966 175.800 0.033 0.000 1.067 25 F CA -0.003 57.997 58.000 0.001 0.000 1.304 25 F CB -0.345 38.629 39.000 -0.043 0.000 1.087 25 F HN -0.025 nan 8.300 nan 0.000 0.513 26 V N 1.055 120.842 119.914 -0.212 0.000 2.358 26 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 26 V C 2.400 178.282 176.094 -0.354 0.000 1.047 26 V CA 2.231 64.278 62.300 -0.422 0.000 1.035 26 V CB -0.783 30.814 31.823 -0.377 0.000 0.658 26 V HN 0.474 nan 8.190 nan 0.000 0.452 27 E N 0.735 120.811 120.200 -0.207 0.000 2.023 27 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 27 E C -0.213 176.333 176.600 -0.090 0.000 1.003 27 E CA 1.926 58.241 56.400 -0.142 0.000 0.809 27 E CB -0.803 28.847 29.700 -0.083 0.000 0.755 27 E HN 0.508 nan 8.360 nan 0.000 0.449 28 P HA -0.160 nan 4.420 nan 0.000 0.221 28 P C 1.173 178.519 177.300 0.075 0.000 1.150 28 P CA 0.991 64.099 63.100 0.013 0.000 0.800 28 P CB -0.522 31.198 31.700 0.034 0.000 0.787 29 W N 1.919 123.052 121.300 -0.280 0.000 2.378 29 W HA -0.174 4.485 4.660 -0.001 0.000 0.313 29 W C 1.687 178.243 176.519 0.063 0.000 1.197 29 W CA 1.742 58.956 57.345 -0.218 0.000 1.304 29 W CB -0.635 28.348 29.460 -0.795 0.000 1.148 29 W HN -0.021 nan 8.180 nan 0.000 0.494 30 D N 0.595 121.013 120.400 0.031 0.000 2.116 30 D HA -0.229 4.410 4.640 -0.001 0.000 0.193 30 D C 2.302 178.631 176.300 0.048 0.000 0.998 30 D CA 2.774 56.843 54.000 0.114 0.000 0.836 30 D CB -0.451 40.313 40.800 -0.059 0.000 0.951 30 D HN 0.050 nan 8.370 nan 0.000 0.449 31 A N -0.462 122.356 122.820 -0.003 0.000 1.933 31 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 31 A C 2.088 179.652 177.584 -0.033 0.000 1.175 31 A CA 1.602 53.631 52.037 -0.013 0.000 0.628 31 A CB -1.410 17.591 19.000 0.001 0.000 0.814 31 A HN 0.674 nan 8.150 nan 0.000 0.444 32 W N 0.487 121.682 121.300 -0.174 0.000 2.407 32 W HA -0.071 4.589 4.660 -0.001 0.000 0.305 32 W C 1.741 178.059 176.519 -0.334 0.000 1.196 32 W CA 1.649 58.863 57.345 -0.219 0.000 1.311 32 W CB -0.418 28.923 29.460 -0.199 0.000 1.135 32 W HN 0.214 nan 8.180 nan 0.000 0.514 33 L N 0.692 121.532 121.223 -0.638 0.000 2.046 33 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 33 L C 2.714 179.128 176.870 -0.760 0.000 1.077 33 L CA 1.486 55.748 54.840 -0.964 0.000 0.747 33 L CB -1.372 40.230 42.059 -0.762 0.000 0.896 33 L HN 0.137 nan 8.230 nan 0.000 0.432 34 A N -0.710 121.940 122.820 -0.283 0.000 1.902 34 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 34 A C 2.495 179.896 177.584 -0.305 0.000 1.181 34 A CA 2.134 54.106 52.037 -0.109 0.000 0.623 34 A CB -0.601 18.425 19.000 0.042 0.000 0.818 34 A HN 0.377 nan 8.150 nan 0.000 0.443 35 S N -0.286 115.201 115.700 -0.357 0.000 2.382 35 S HA 0.085 4.555 4.470 -0.001 0.000 0.228 35 S C 1.380 175.685 174.600 -0.493 0.000 1.027 35 S CA 0.627 58.621 58.200 -0.344 0.000 0.991 35 S CB -0.554 62.486 63.200 -0.267 0.000 0.823 35 S HN 0.819 nan 8.310 nan 0.000 0.469 39 A N 1.594 124.283 122.820 -0.218 0.000 1.877 39 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 39 A C 2.054 179.598 177.584 -0.066 0.000 1.186 39 A CA 2.373 54.333 52.037 -0.129 0.000 0.620 39 A CB -0.621 18.314 19.000 -0.110 0.000 0.822 39 A HN 0.443 nan 8.150 nan 0.000 0.443 40 S N -0.514 115.181 115.700 -0.009 0.000 2.382 40 S HA -0.256 4.213 4.470 -0.001 0.000 0.228 40 S C 1.969 176.651 174.600 0.137 0.000 1.027 40 S CA 1.445 59.756 58.200 0.185 0.000 0.991 40 S CB -0.579 62.917 63.200 0.495 0.000 0.823 40 S HN 0.668 nan 8.310 nan 0.000 0.469 41 Q N 1.025 120.680 119.800 -0.242 0.000 2.061 41 Q HA -0.144 4.196 4.340 -0.001 0.000 0.204 41 Q C 1.791 177.674 176.000 -0.195 0.000 0.984 41 Q CA 1.781 57.280 55.803 -0.507 0.000 0.846 41 Q CB -0.297 27.956 28.738 -0.808 0.000 0.902 41 Q HN 0.560 nan 8.270 nan 0.000 0.421 42 D N 0.290 120.600 120.400 -0.150 0.000 2.097 42 D HA -0.179 4.460 4.640 -0.001 0.000 0.195 42 D C 1.644 177.925 176.300 -0.032 0.000 0.989 42 D CA 1.072 55.020 54.000 -0.088 0.000 0.827 42 D CB -0.149 40.601 40.800 -0.084 0.000 0.966 42 D HN 0.305 nan 8.370 nan 0.000 0.456 43 E N 0.020 120.218 120.200 -0.002 0.000 2.031 43 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 43 E C 2.051 178.686 176.600 0.058 0.000 0.994 43 E CA 0.718 57.136 56.400 0.030 0.000 0.800 43 E CB 0.007 29.735 29.700 0.047 0.000 0.752 43 E HN 0.217 nan 8.360 nan 0.000 0.447 44 L N -0.498 120.794 121.223 0.114 0.000 2.375 44 L HA 0.183 4.523 4.340 -0.001 0.000 0.215 44 L C 1.763 178.707 176.870 0.124 0.000 1.108 44 L CA 0.239 55.165 54.840 0.144 0.000 0.830 44 L CB -0.432 41.773 42.059 0.242 0.000 0.959 44 L HN 0.417 nan 8.230 nan 0.000 0.457 45 G N 1.130 109.985 108.800 0.092 0.000 2.665 45 G HA2 -0.492 3.467 3.960 -0.001 0.000 0.326 45 G HA3 -0.492 3.467 3.960 -0.001 0.000 0.326 45 G C 1.131 176.089 174.900 0.098 0.000 1.231 45 G CA 0.931 46.062 45.100 0.053 0.000 0.992 45 G HN 0.389 nan 8.290 nan 0.000 0.549 46 A N -0.168 122.693 122.820 0.070 0.000 1.972 46 A HA 0.385 4.704 4.320 -0.001 0.000 0.219 46 A C 2.790 180.428 177.584 0.091 0.000 1.169 46 A CA 2.893 54.973 52.037 0.071 0.000 0.635 46 A CB -0.727 18.299 19.000 0.043 0.000 0.810 46 A HN 2.143 nan 8.150 nan 0.000 0.446 47 A N -2.294 120.581 122.820 0.091 0.000 2.238 47 A HA 0.103 4.422 4.320 -0.001 0.000 0.208 47 A C 1.591 179.233 177.584 0.098 0.000 1.177 47 A CA 0.756 52.837 52.037 0.073 0.000 0.804 47 A CB -0.717 18.313 19.000 0.050 0.000 0.823 47 A HN 0.810 nan 8.150 nan 0.000 0.482 48 W N 0.019 121.306 121.300 -0.022 0.000 2.378 48 W HA -0.151 4.509 4.660 -0.001 0.000 0.313 48 W C 1.579 178.079 176.519 -0.032 0.000 1.197 48 W CA 1.724 59.054 57.345 -0.025 0.000 1.304 48 W CB -0.286 29.139 29.460 -0.059 0.000 1.148 48 W HN 0.292 nan 8.180 nan 0.000 0.494 49 L N 1.249 122.541 121.223 0.115 0.000 2.042 49 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 49 L C 1.840 178.564 176.870 -0.244 0.000 1.076 49 L CA 2.500 57.253 54.840 -0.146 0.000 0.749 49 L CB -1.313 40.773 42.059 0.044 0.000 0.893 49 L HN -0.088 nan 8.230 nan 0.000 0.432 50 D N -0.535 119.792 120.400 -0.121 0.000 2.117 50 D HA -0.116 4.524 4.640 -0.001 0.000 0.197 50 D C 2.194 178.406 176.300 -0.147 0.000 0.987 50 D CA 1.425 55.365 54.000 -0.100 0.000 0.829 50 D CB -0.107 40.666 40.800 -0.046 0.000 0.961 50 D HN 0.475 nan 8.370 nan 0.000 0.460 51 A N -0.140 122.570 122.820 -0.183 0.000 1.858 51 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 51 A C 2.240 179.664 177.584 -0.267 0.000 1.190 51 A CA 1.470 53.390 52.037 -0.195 0.000 0.617 51 A CB -1.211 17.687 19.000 -0.169 0.000 0.827 51 A HN 0.384 nan 8.150 nan 0.000 0.443 52 Y N 0.380 120.283 120.300 -0.663 0.000 2.181 52 Y HA -0.129 4.421 4.550 -0.001 0.000 0.288 52 Y C 1.895 177.559 175.900 -0.394 0.000 1.146 52 Y CA 1.906 59.594 58.100 -0.686 0.000 1.164 52 Y CB -0.219 37.389 38.460 -1.420 0.000 0.982 52 Y HN 0.202 nan 8.280 nan 0.000 0.515 53 L N -0.478 120.577 121.223 -0.280 0.000 2.395 53 L HA -0.094 4.245 4.340 -0.001 0.000 0.218 53 L C 1.814 178.572 176.870 -0.185 0.000 1.130 53 L CA 1.543 56.258 54.840 -0.209 0.000 0.826 53 L CB -0.481 41.521 42.059 -0.094 0.000 0.941 53 L HN 0.366 nan 8.230 nan 0.000 0.451 54 T N -4.554 109.896 114.554 -0.174 0.000 3.054 54 T HA 0.114 4.464 4.350 -0.001 0.000 0.255 54 T C 0.884 175.500 174.700 -0.139 0.000 1.035 54 T CA -0.045 61.976 62.100 -0.133 0.000 0.941 54 T CB -0.082 68.730 68.868 -0.094 0.000 1.026 54 T HN 0.231 nan 8.240 nan 0.000 0.533 55 S N 2.148 117.743 115.700 -0.175 0.000 2.593 55 S HA 0.439 4.908 4.470 -0.001 0.000 0.269 55 S C -2.742 171.764 174.600 -0.156 0.000 1.334 55 S CA -1.148 56.982 58.200 -0.116 0.000 1.015 55 S CB 0.115 63.268 63.200 -0.078 0.000 0.912 55 S HN 0.087 nan 8.310 nan 0.000 0.541 56 P HA 0.310 nan 4.420 nan 0.000 0.272 56 P C -0.876 176.147 177.300 -0.462 0.000 1.230 56 P CA -0.643 62.202 63.100 -0.425 0.000 0.788 56 P CB 0.214 31.408 31.700 -0.842 0.000 0.949 57 L N 2.093 123.089 121.223 -0.380 0.000 2.416 57 L HA 0.177 4.516 4.340 -0.001 0.000 0.272 57 L C -0.175 176.432 176.870 -0.439 0.000 1.161 57 L CA 0.730 55.415 54.840 -0.260 0.000 0.845 57 L CB -0.357 41.620 42.059 -0.136 0.000 1.119 57 L HN 0.374 nan 8.230 nan 0.000 0.464 58 W N 3.617 124.955 121.300 0.063 0.000 2.471 58 W HA 0.577 5.237 4.660 -0.001 0.000 0.318 58 W C -0.004 176.556 176.519 0.068 0.000 1.034 58 W CA -0.711 56.698 57.345 0.107 0.000 1.224 58 W CB 0.956 30.560 29.460 0.241 0.000 1.335 58 W HN 0.338 nan 8.180 nan 0.000 0.452 59 R N 3.128 123.541 120.500 -0.145 0.000 2.441 59 R HA 0.625 4.964 4.340 -0.001 0.000 0.284 59 R C -0.659 175.211 176.300 -0.717 0.000 1.070 59 R CA -0.525 55.150 56.100 -0.709 0.000 1.047 59 R CB 0.632 29.907 30.300 -1.709 0.000 1.016 59 R HN 0.471 nan 8.270 nan 0.000 0.477 60 F N -1.223 118.401 119.950 -0.543 0.000 2.643 60 F HA 0.843 5.369 4.527 -0.001 0.000 0.314 60 F C -1.354 174.433 175.800 -0.022 0.000 1.096 60 F CA -1.435 56.319 58.000 -0.410 0.000 0.953 60 F CB 1.778 40.344 39.000 -0.724 0.000 1.345 60 F HN 0.495 nan 8.300 nan 0.000 0.468 61 A N 2.656 125.633 122.820 0.262 0.000 2.402 61 A HA 0.786 5.105 4.320 -0.001 0.000 0.291 61 A C -1.534 176.148 177.584 0.164 0.000 1.051 61 A CA -0.525 51.660 52.037 0.247 0.000 0.716 61 A CB 0.779 19.947 19.000 0.279 0.000 1.223 61 A HN 0.779 nan 8.150 nan 0.000 0.425 62 I N 2.300 122.961 120.570 0.153 0.000 2.436 62 I HA 0.545 4.714 4.170 -0.001 0.000 0.289 62 I C 0.764 176.935 176.117 0.091 0.000 1.010 62 I CA -0.665 60.696 61.300 0.101 0.000 1.098 62 I CB 2.047 40.104 38.000 0.094 0.000 1.266 62 I HN 0.767 nan 8.210 nan 0.000 0.434 63 A N 7.662 130.531 122.820 0.081 0.000 2.425 63 A HA 0.482 4.801 4.320 -0.001 0.000 0.242 63 A C -2.408 175.207 177.584 0.052 0.000 1.077 63 A CA -1.040 51.033 52.037 0.060 0.000 0.781 63 A CB -0.473 18.558 19.000 0.053 0.000 1.020 63 A HN 0.413 nan 8.150 nan 0.000 0.494 64 P HA 0.231 nan 4.420 nan 0.000 0.266 64 P C 1.065 178.389 177.300 0.040 0.000 1.193 64 P CA 1.927 65.048 63.100 0.035 0.000 0.770 64 P CB 0.548 32.261 31.700 0.022 0.000 0.836 65 G N 1.285 110.112 108.800 0.045 0.000 2.241 65 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.244 65 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.244 65 G C 0.842 175.772 174.900 0.051 0.000 0.998 65 G CA 0.234 45.361 45.100 0.043 0.000 0.621 65 G HN 0.468 nan 8.290 nan 0.000 0.519 66 L N -0.483 120.775 121.223 0.059 0.000 2.131 66 L HA 0.341 4.681 4.340 -0.001 0.000 0.206 66 L C 1.476 178.393 176.870 0.078 0.000 1.087 66 L CA 1.042 55.918 54.840 0.060 0.000 0.767 66 L CB -0.082 42.011 42.059 0.057 0.000 0.917 66 L HN 0.223 nan 8.230 nan 0.000 0.441 67 L N 0.256 121.547 121.223 0.113 0.000 2.783 67 L HA 0.491 4.830 4.340 -0.001 0.000 0.265 67 L C 0.201 177.166 176.870 0.158 0.000 1.398 67 L CA -0.423 54.510 54.840 0.155 0.000 0.802 67 L CB 0.756 42.977 42.059 0.270 0.000 1.126 67 L HN 0.230 nan 8.230 nan 0.000 0.529 68 G N -0.027 108.834 108.800 0.101 0.000 2.757 68 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.638 68 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.638 68 G C 0.640 175.579 174.900 0.065 0.000 1.344 68 G CA -0.309 44.840 45.100 0.081 0.000 0.855 68 G HN 0.444 nan 8.290 nan 0.000 0.537 69 G N -0.602 108.225 108.800 0.046 0.000 2.448 69 G HA2 0.299 4.259 3.960 -0.001 0.000 0.218 69 G HA3 0.299 4.259 3.960 -0.001 0.000 0.218 69 G C 0.599 175.515 174.900 0.026 0.000 1.135 69 G CA 1.662 46.781 45.100 0.032 0.000 0.784 69 G HN 0.840 nan 8.290 nan 0.000 0.543 70 E N 0.008 120.223 120.200 0.025 0.000 2.319 70 E HA 0.586 4.936 4.350 -0.001 0.000 0.268 70 E C 0.436 177.043 176.600 0.011 0.000 1.050 70 E CA -0.200 56.203 56.400 0.005 0.000 0.878 70 E CB 1.288 30.978 29.700 -0.016 0.000 1.066 70 E HN 0.221 nan 8.360 nan 0.000 0.406 71 A N 1.494 124.310 122.820 -0.006 0.000 2.313 71 A HA 0.528 4.847 4.320 -0.001 0.000 0.261 71 A C -0.573 176.995 177.584 -0.026 0.000 1.090 71 A CA -0.471 51.567 52.037 0.000 0.000 0.807 71 A CB 0.548 19.542 19.000 -0.010 0.000 1.055 71 A HN 0.341 nan 8.150 nan 0.000 0.492 72 V N 0.070 119.985 119.914 0.002 0.000 2.733 72 V HA 0.673 4.793 4.120 -0.001 0.000 0.306 72 V C -0.120 176.003 176.094 0.047 0.000 1.084 72 V CA -0.393 61.892 62.300 -0.025 0.000 0.905 72 V CB 1.724 33.550 31.823 0.005 0.000 1.010 72 V HN 1.066 nan 8.190 nan 0.000 0.424 73 T N 2.006 116.515 114.554 -0.074 0.000 2.903 73 T HA 0.923 5.273 4.350 -0.001 0.000 0.299 73 T C -0.173 174.327 174.700 -0.332 0.000 1.093 73 T CA 0.438 62.441 62.100 -0.161 0.000 1.002 73 T CB 1.847 70.687 68.868 -0.046 0.000 1.127 73 T HN 1.520 nan 8.240 nan 0.000 0.488 74 G N 1.071 109.434 108.800 -0.729 0.000 2.325 74 G HA2 0.492 4.452 3.960 -0.001 0.000 0.295 74 G HA3 0.492 4.452 3.960 -0.001 0.000 0.295 74 G C -2.045 172.484 174.900 -0.619 0.000 1.274 74 G CA -0.181 44.659 45.100 -0.434 0.000 0.857 74 G HN 0.886 nan 8.290 nan 0.000 0.499 75 V N -0.497 119.359 119.914 -0.096 0.000 2.735 75 V HA 0.823 4.943 4.120 -0.001 0.000 0.310 75 V C -0.153 176.234 176.094 0.489 0.000 1.061 75 V CA -0.700 61.694 62.300 0.157 0.000 0.913 75 V CB 1.326 33.191 31.823 0.070 0.000 1.005 75 V HN 1.082 nan 8.190 nan 0.000 0.428 79 S N 0.678 116.513 115.700 0.225 0.000 2.776 79 S HA 0.930 5.400 4.470 -0.001 0.000 0.292 79 S C -1.818 173.024 174.600 0.402 0.000 1.187 79 S CA -0.587 57.760 58.200 0.244 0.000 0.834 79 S CB 1.035 64.333 63.200 0.163 0.000 1.199 79 S HN 0.544 nan 8.310 nan 0.000 0.514 80 I N 1.442 122.129 120.570 0.196 0.000 2.918 80 I HA 0.397 4.566 4.170 -0.001 0.000 0.301 80 I C -1.720 174.365 176.117 -0.053 0.000 1.312 80 I CA -0.804 60.515 61.300 0.032 0.000 1.007 80 I CB 2.057 40.016 38.000 -0.069 0.000 1.281 80 I HN 0.883 nan 8.210 nan 0.000 0.440 81 D N 4.195 124.511 120.400 -0.140 0.000 2.432 81 D HA 0.238 4.878 4.640 -0.001 0.000 0.258 81 D C 0.831 177.051 176.300 -0.133 0.000 1.146 81 D CA -0.480 53.435 54.000 -0.142 0.000 1.015 81 D CB 0.683 41.364 40.800 -0.198 0.000 1.107 81 D HN 0.399 nan 8.370 nan 0.000 0.529 82 R N -0.188 120.249 120.500 -0.105 0.000 2.170 82 R HA -0.073 4.266 4.340 -0.001 0.000 0.242 82 R C 1.056 177.301 176.300 -0.091 0.000 1.145 82 R CA 1.073 57.123 56.100 -0.084 0.000 0.984 82 R CB -0.770 29.492 30.300 -0.063 0.000 0.869 82 R HN 0.368 nan 8.270 nan 0.000 0.455 83 V N -0.184 119.663 119.914 -0.112 0.000 3.099 83 V HA 0.330 4.449 4.120 -0.001 0.000 0.356 83 V C 0.536 176.546 176.094 -0.139 0.000 1.364 83 V CA 0.651 62.887 62.300 -0.106 0.000 1.229 83 V CB 0.127 31.895 31.823 -0.091 0.000 1.227 83 V HN 0.616 nan 8.190 nan 0.000 0.493 84 G N 1.655 110.339 108.800 -0.194 0.000 2.159 84 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.256 84 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.256 84 G C 0.297 174.938 174.900 -0.433 0.000 0.977 84 G CA 0.232 45.160 45.100 -0.287 0.000 0.652 84 G HN 0.552 nan 8.290 nan 0.000 0.531 85 R N -0.287 120.010 120.500 -0.339 0.000 2.254 85 R HA 0.516 4.856 4.340 -0.001 0.000 0.318 85 R C -0.527 175.613 176.300 -0.266 0.000 1.031 85 R CA -0.582 55.355 56.100 -0.272 0.000 0.905 85 R CB 0.624 30.816 30.300 -0.180 0.000 1.050 85 R HN 0.258 nan 8.270 nan 0.000 0.456 86 Y N 2.732 123.066 120.300 0.057 0.000 2.304 86 Y HA 0.361 4.910 4.550 -0.001 0.000 0.328 86 Y C -0.149 175.904 175.900 0.254 0.000 1.123 86 Y CA 0.020 58.206 58.100 0.144 0.000 1.218 86 Y CB 0.760 39.276 38.460 0.094 0.000 1.207 86 Y HN 0.483 nan 8.280 nan 0.000 0.495 87 F N 3.976 124.109 119.950 0.305 0.000 2.680 87 F HA 0.411 4.938 4.527 -0.001 0.000 0.315 87 F C -2.934 173.075 175.800 0.349 0.000 1.099 87 F CA -2.224 55.941 58.000 0.275 0.000 1.033 87 F CB 1.607 40.698 39.000 0.153 0.000 1.285 87 F HN 0.249 nan 8.300 nan 0.000 0.457 88 P HA 0.250 nan 4.420 nan 0.000 0.272 88 P C -1.449 176.043 177.300 0.320 0.000 1.230 88 P CA -0.199 63.023 63.100 0.202 0.000 0.788 88 P CB 0.711 32.477 31.700 0.110 0.000 0.949 89 L N 1.936 123.336 121.223 0.295 0.000 2.307 89 L HA 0.536 4.875 4.340 -0.001 0.000 0.284 89 L C -0.611 176.515 176.870 0.428 0.000 1.023 89 L CA 0.364 55.401 54.840 0.328 0.000 0.810 89 L CB 1.171 43.332 42.059 0.170 0.000 1.231 89 L HN 0.258 nan 8.230 nan 0.000 0.423 90 T N 4.282 119.184 114.554 0.580 0.000 2.841 90 T HA 0.554 4.904 4.350 -0.001 0.000 0.285 90 T C -0.930 174.129 174.700 0.598 0.000 0.991 90 T CA -0.386 62.115 62.100 0.669 0.000 0.966 90 T CB 1.572 71.006 68.868 0.942 0.000 0.962 90 T HN 0.302 nan 8.240 nan 0.000 0.438 91 V N 2.891 123.078 119.914 0.456 0.000 2.394 91 V HA 0.844 4.963 4.120 -0.001 0.000 0.282 91 V C 0.047 176.284 176.094 0.239 0.000 1.031 91 V CA -0.548 61.953 62.300 0.334 0.000 0.881 91 V CB 1.113 33.043 31.823 0.178 0.000 0.982 91 V HN 1.090 nan 8.190 nan 0.000 0.451 92 A N 3.836 126.758 122.820 0.169 0.000 2.475 92 A HA 0.737 5.056 4.320 -0.001 0.000 0.301 92 A C -0.944 176.609 177.584 -0.052 0.000 1.059 92 A CA -0.487 51.552 52.037 0.004 0.000 0.710 92 A CB 1.837 20.683 19.000 -0.256 0.000 1.288 92 A HN 0.911 nan 8.150 nan 0.000 0.408 93 C N 3.827 123.076 119.300 -0.086 0.000 2.340 93 C HA 0.681 5.140 4.460 -0.001 0.000 0.323 93 C C -0.558 174.295 174.990 -0.228 0.000 1.260 93 C CA -0.697 58.237 59.018 -0.141 0.000 1.464 93 C CB -0.825 26.802 27.740 -0.189 0.000 2.156 93 C HN 0.763 nan 8.230 nan 0.000 0.476 94 L N 6.779 127.870 121.223 -0.219 0.000 2.305 94 L HA 0.497 4.837 4.340 -0.001 0.000 0.281 94 L C -0.147 176.637 176.870 -0.143 0.000 1.085 94 L CA -0.025 54.703 54.840 -0.187 0.000 0.813 94 L CB 0.803 42.768 42.059 -0.157 0.000 1.157 94 L HN 0.599 nan 8.230 nan 0.000 0.436 95 L N 4.090 125.240 121.223 -0.122 0.000 2.323 95 L HA 0.566 4.906 4.340 -0.001 0.000 0.265 95 L C -2.258 174.569 176.870 -0.071 0.000 1.012 95 L CA -2.106 52.669 54.840 -0.110 0.000 0.820 95 L CB 2.264 44.250 42.059 -0.123 0.000 1.334 95 L HN 0.346 nan 8.230 nan 0.000 0.427 96 P HA 0.033 nan 4.420 nan 0.000 0.270 96 P C 0.007 177.288 177.300 -0.030 0.000 1.223 96 P CA -0.160 62.916 63.100 -0.042 0.000 0.785 96 P CB 0.685 32.361 31.700 -0.041 0.000 0.923 97 A N 2.490 125.299 122.820 -0.017 0.000 2.070 97 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 97 A C 1.403 178.983 177.584 -0.007 0.000 1.159 97 A CA 1.446 53.478 52.037 -0.007 0.000 0.656 97 A CB -1.132 17.868 19.000 0.000 0.000 0.800 97 A HN 0.714 nan 8.150 nan 0.000 0.453 98 N N 0.337 119.029 118.700 -0.013 0.000 2.322 98 N HA 0.299 5.039 4.740 -0.001 0.000 0.216 98 N C 0.254 175.751 175.510 -0.021 0.000 1.144 98 N CA 0.529 53.572 53.050 -0.012 0.000 0.830 98 N CB -0.424 38.056 38.487 -0.011 0.000 1.034 98 N HN 0.298 nan 8.380 nan 0.000 0.484 99 A N 0.500 123.303 122.820 -0.029 0.000 2.445 99 A HA 0.098 4.417 4.320 -0.001 0.000 0.242 99 A C 0.033 177.596 177.584 -0.036 0.000 1.075 99 A CA -0.266 51.745 52.037 -0.042 0.000 0.777 99 A CB 0.090 19.056 19.000 -0.056 0.000 1.013 99 A HN 0.306 nan 8.150 nan 0.000 0.493 100 D N 2.361 122.735 120.400 -0.044 0.000 2.551 100 D HA 0.230 4.870 4.640 -0.001 0.000 0.223 100 D C 0.921 177.192 176.300 -0.048 0.000 1.144 100 D CA 0.037 54.012 54.000 -0.041 0.000 1.025 100 D CB -0.379 40.394 40.800 -0.044 0.000 1.085 100 D HN 0.446 nan 8.370 nan 0.000 0.506 101 L N 1.884 123.083 121.223 -0.041 0.000 2.141 101 L HA 0.031 4.371 4.340 -0.001 0.000 0.209 101 L C 2.491 179.304 176.870 -0.095 0.000 1.094 101 L CA 0.891 55.705 54.840 -0.044 0.000 0.763 101 L CB -0.492 41.556 42.059 -0.018 0.000 0.908 101 L HN 0.430 nan 8.230 nan 0.000 0.437 102 G N 0.577 109.317 108.800 -0.100 0.000 2.574 102 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.220 102 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.220 102 G C 1.528 176.351 174.900 -0.128 0.000 1.173 102 G CA 1.018 46.041 45.100 -0.128 0.000 0.772 102 G HN 0.496 nan 8.290 nan 0.000 0.585 103 G N -0.150 108.600 108.800 -0.084 0.000 2.484 103 G HA2 0.075 4.034 3.960 -0.001 0.000 0.218 103 G HA3 0.075 4.034 3.960 -0.001 0.000 0.218 103 G C 1.670 176.536 174.900 -0.057 0.000 1.130 103 G CA 0.846 45.904 45.100 -0.069 0.000 0.784 103 G HN 0.401 nan 8.290 nan 0.000 0.543 104 L N 0.534 121.727 121.223 -0.049 0.000 2.068 104 L HA 0.142 4.481 4.340 -0.001 0.000 0.204 104 L C 2.876 179.736 176.870 -0.017 0.000 1.076 104 L CA 1.203 56.064 54.840 0.035 0.000 0.753 104 L CB -0.385 41.709 42.059 0.059 0.000 0.910 104 L HN 0.042 nan 8.230 nan 0.000 0.439 105 V N -0.114 119.658 119.914 -0.237 0.000 2.343 105 V HA -0.146 3.974 4.120 -0.001 0.000 0.247 105 V C 2.154 177.903 176.094 -0.576 0.000 1.051 105 V CA 1.719 63.613 62.300 -0.677 0.000 1.036 105 V CB -1.341 30.051 31.823 -0.719 0.000 0.654 105 V HN 0.601 nan 8.190 nan 0.000 0.451 106 G N -0.559 108.045 108.800 -0.327 0.000 3.262 106 G HA2 0.417 4.377 3.960 -0.001 0.000 0.228 106 G HA3 0.417 4.377 3.960 -0.001 0.000 0.228 106 G C 0.472 175.298 174.900 -0.123 0.000 1.197 106 G CA 0.550 45.515 45.100 -0.225 0.000 0.819 106 G HN 0.611 nan 8.290 nan 0.000 0.531 107 G N -0.845 107.910 108.800 -0.075 0.000 2.753 107 G HA2 0.424 4.384 3.960 -0.001 0.000 0.285 107 G HA3 0.424 4.384 3.960 -0.001 0.000 0.285 107 G C -0.944 174.003 174.900 0.077 0.000 1.344 107 G CA -0.502 44.606 45.100 0.013 0.000 1.050 107 G HN 0.035 nan 8.290 nan 0.000 0.532 108 D N -0.849 119.613 120.400 0.104 0.000 2.400 108 D HA 0.033 4.672 4.640 -0.001 0.000 0.238 108 D C 0.431 176.881 176.300 0.249 0.000 1.157 108 D CA -0.159 53.920 54.000 0.132 0.000 0.889 108 D CB 1.069 41.931 40.800 0.103 0.000 1.199 108 D HN 0.210 nan 8.370 nan 0.000 0.436 109 D N 1.876 122.422 120.400 0.243 0.000 2.347 109 D HA -0.003 4.636 4.640 -0.001 0.000 0.213 109 D C 1.779 178.290 176.300 0.352 0.000 0.985 109 D CA 0.282 54.493 54.000 0.353 0.000 0.879 109 D CB 0.059 41.000 40.800 0.235 0.000 0.919 109 D HN 0.608 nan 8.370 nan 0.000 0.526 110 G N 0.376 109.317 108.800 0.235 0.000 2.440 110 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 110 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 110 G C 1.508 176.488 174.900 0.133 0.000 1.154 110 G CA 0.491 45.683 45.100 0.154 0.000 0.767 110 G HN 0.300 nan 8.290 nan 0.000 0.552 111 W N 0.946 122.219 121.300 -0.045 0.000 2.355 111 W HA 0.048 4.707 4.660 -0.001 0.000 0.309 111 W C 2.208 178.591 176.519 -0.227 0.000 1.206 111 W CA 1.322 58.539 57.345 -0.213 0.000 1.284 111 W CB -0.390 28.818 29.460 -0.419 0.000 1.145 111 W HN 0.165 nan 8.180 nan 0.000 0.502 112 F N 0.801 120.819 119.950 0.112 0.000 2.234 112 F HA -0.128 4.398 4.527 -0.001 0.000 0.299 112 F C 2.283 177.986 175.800 -0.161 0.000 1.087 112 F CA 1.871 59.823 58.000 -0.080 0.000 1.340 112 F CB -0.812 38.253 39.000 0.108 0.000 1.031 112 F HN -0.079 nan 8.300 nan 0.000 0.500 113 E N 0.050 120.300 120.200 0.083 0.000 2.072 113 E HA -0.232 4.117 4.350 -0.001 0.000 0.191 113 E C 2.154 178.702 176.600 -0.086 0.000 0.985 113 E CA 1.109 57.515 56.400 0.009 0.000 0.801 113 E CB -0.303 29.420 29.700 0.039 0.000 0.750 113 E HN 0.520 nan 8.360 nan 0.000 0.452 114 Q N 0.331 120.040 119.800 -0.153 0.000 2.112 114 Q HA -0.176 4.164 4.340 -0.001 0.000 0.206 114 Q C 2.357 178.186 176.000 -0.285 0.000 0.987 114 Q CA 1.535 57.210 55.803 -0.213 0.000 0.858 114 Q CB -0.021 28.561 28.738 -0.260 0.000 0.905 114 Q HN 0.181 nan 8.270 nan 0.000 0.420 115 V N 0.766 120.411 119.914 -0.448 0.000 2.453 115 V HA -0.210 3.909 4.120 -0.001 0.000 0.247 115 V C 1.896 177.881 176.094 -0.180 0.000 1.048 115 V CA 1.644 63.691 62.300 -0.421 0.000 1.049 115 V CB -0.468 30.934 31.823 -0.703 0.000 0.672 115 V HN 0.328 nan 8.190 nan 0.000 0.457 116 E N 0.122 120.243 120.200 -0.133 0.000 2.031 116 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 116 E C 2.461 179.031 176.600 -0.051 0.000 0.994 116 E CA 1.623 57.984 56.400 -0.065 0.000 0.800 116 E CB -0.320 29.349 29.700 -0.053 0.000 0.752 116 E HN 0.472 nan 8.360 nan 0.000 0.447 117 S N 0.547 116.212 115.700 -0.059 0.000 2.372 117 S HA -0.193 4.276 4.470 -0.001 0.000 0.227 117 S C 1.990 176.580 174.600 -0.017 0.000 1.044 117 S CA 1.102 59.278 58.200 -0.041 0.000 1.050 117 S CB -0.252 62.920 63.200 -0.046 0.000 0.901 117 S HN 0.171 nan 8.310 nan 0.000 0.447 118 L N 0.613 121.830 121.223 -0.010 0.000 2.017 118 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 118 L C 2.464 179.440 176.870 0.176 0.000 1.073 118 L CA 1.156 56.048 54.840 0.086 0.000 0.745 118 L CB -0.533 41.559 42.059 0.055 0.000 0.894 118 L HN 0.349 nan 8.230 nan 0.000 0.432 119 L N -0.548 120.749 121.223 0.122 0.000 2.012 119 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 119 L C 2.519 179.355 176.870 -0.056 0.000 1.073 119 L CA 1.361 56.225 54.840 0.040 0.000 0.748 119 L CB -0.414 41.676 42.059 0.051 0.000 0.891 119 L HN 0.264 nan 8.230 nan 0.000 0.431 120 L N -0.617 120.584 121.223 -0.036 0.000 2.093 120 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 120 L C 2.870 179.705 176.870 -0.058 0.000 1.085 120 L CA 1.332 56.141 54.840 -0.051 0.000 0.755 120 L CB -0.600 41.432 42.059 -0.044 0.000 0.904 120 L HN 0.404 nan 8.230 nan 0.000 0.435 121 S N -0.734 114.942 115.700 -0.041 0.000 2.402 121 S HA -0.229 4.240 4.470 -0.001 0.000 0.233 121 S C 2.001 176.556 174.600 -0.075 0.000 1.030 121 S CA 1.674 59.852 58.200 -0.036 0.000 1.003 121 S CB -1.032 62.171 63.200 0.005 0.000 0.813 121 S HN 0.603 nan 8.310 nan 0.000 0.477 122 T N 0.008 114.470 114.554 -0.154 0.000 3.051 122 T HA 0.173 4.523 4.350 -0.001 0.000 0.269 122 T C 1.274 175.881 174.700 -0.156 0.000 1.127 122 T CA 0.603 62.556 62.100 -0.245 0.000 1.107 122 T CB -0.668 67.881 68.868 -0.532 0.000 0.898 122 T HN 0.493 nan 8.240 nan 0.000 0.517 123 L N 0.846 122.006 121.223 -0.105 0.000 2.728 123 L HA 0.338 4.678 4.340 -0.001 0.000 0.235 123 L C 0.102 176.943 176.870 -0.048 0.000 1.197 123 L CA -0.243 54.556 54.840 -0.068 0.000 0.992 123 L CB -0.141 41.886 42.059 -0.053 0.000 1.263 123 L HN 0.164 nan 8.230 nan 0.000 0.484 124 E N 0.554 120.725 120.200 -0.049 0.000 2.174 124 E HA 0.207 4.556 4.350 -0.001 0.000 0.282 124 E C -1.591 174.990 176.600 -0.032 0.000 0.992 124 E CA -2.123 54.257 56.400 -0.033 0.000 0.803 124 E CB 1.356 31.039 29.700 -0.028 0.000 1.090 124 E HN -0.128 nan 8.360 nan 0.000 0.396 125 P HA -0.204 nan 4.420 nan 0.000 0.218 125 P C 0.494 177.782 177.300 -0.020 0.000 1.154 125 P CA 1.463 64.551 63.100 -0.021 0.000 0.872 125 P CB 0.338 32.029 31.700 -0.015 0.000 0.790 126 E N -0.903 119.287 120.200 -0.017 0.000 2.502 126 E HA 0.208 4.557 4.350 -0.001 0.000 0.194 126 E C 0.602 177.195 176.600 -0.013 0.000 1.062 126 E CA -0.370 56.023 56.400 -0.012 0.000 0.867 126 E CB -0.180 29.515 29.700 -0.009 0.000 0.888 126 E HN 0.173 nan 8.360 nan 0.000 0.510 127 A N 2.316 125.123 122.820 -0.022 0.000 2.584 127 A HA -0.103 4.217 4.320 -0.001 0.000 0.239 127 A C 0.262 177.838 177.584 -0.014 0.000 1.043 127 A CA 0.547 52.569 52.037 -0.025 0.000 0.756 127 A CB 0.180 19.147 19.000 -0.055 0.000 0.963 127 A HN 0.042 nan 8.150 nan 0.000 0.511 128 E N 2.612 122.815 120.200 0.005 0.000 2.134 128 E HA 0.238 4.587 4.350 -0.001 0.000 0.278 128 E C 0.860 177.483 176.600 0.038 0.000 0.959 128 E CA -0.499 55.913 56.400 0.019 0.000 0.783 128 E CB 1.564 31.279 29.700 0.025 0.000 1.095 128 E HN 0.408 nan 8.360 nan 0.000 0.399 129 V N 2.969 122.905 119.914 0.037 0.000 2.407 129 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 129 V C 1.902 178.067 176.094 0.119 0.000 1.055 129 V CA 1.482 63.823 62.300 0.068 0.000 1.049 129 V CB -0.186 31.673 31.823 0.060 0.000 0.662 129 V HN 0.529 nan 8.190 nan 0.000 0.455 130 E N 0.326 120.580 120.200 0.089 0.000 2.204 130 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 130 E C 2.296 178.936 176.600 0.066 0.000 0.989 130 E CA 1.301 57.752 56.400 0.085 0.000 0.824 130 E CB -0.362 29.377 29.700 0.065 0.000 0.756 130 E HN 0.597 nan 8.360 nan 0.000 0.477 131 A N 0.542 123.400 122.820 0.063 0.000 1.929 131 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 131 A C 2.027 179.642 177.584 0.050 0.000 1.176 131 A CA 0.849 52.914 52.037 0.046 0.000 0.628 131 A CB -0.656 18.370 19.000 0.043 0.000 0.816 131 A HN 0.273 nan 8.150 nan 0.000 0.444 132 F N 1.106 121.005 119.950 -0.084 0.000 2.102 132 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 132 F C 2.141 177.843 175.800 -0.163 0.000 1.105 132 F CA 2.105 60.013 58.000 -0.153 0.000 1.239 132 F CB -0.282 38.584 39.000 -0.224 0.000 0.991 132 F HN 0.333 nan 8.300 nan 0.000 0.474 133 E N -0.372 119.753 120.200 -0.124 0.000 2.153 133 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 133 E C 2.163 178.734 176.600 -0.049 0.000 0.988 133 E CA 1.211 57.575 56.400 -0.059 0.000 0.811 133 E CB -0.173 29.644 29.700 0.195 0.000 0.746 133 E HN 0.592 nan 8.360 nan 0.000 0.466 134 Q N -0.141 119.628 119.800 -0.053 0.000 2.096 134 Q HA -0.025 4.315 4.340 -0.001 0.000 0.197 134 Q C 2.302 178.254 176.000 -0.079 0.000 0.964 134 Q CA 0.932 56.714 55.803 -0.035 0.000 0.838 134 Q CB -0.142 28.590 28.738 -0.011 0.000 0.906 134 Q HN 0.198 nan 8.270 nan 0.000 0.444 135 A N 0.832 123.574 122.820 -0.129 0.000 1.892 135 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 135 A C 2.400 179.878 177.584 -0.177 0.000 1.188 135 A CA 1.853 53.804 52.037 -0.143 0.000 0.631 135 A CB -0.870 18.039 19.000 -0.152 0.000 0.822 135 A HN 0.205 nan 8.150 nan 0.000 0.447 136 V N -0.378 119.357 119.914 -0.299 0.000 2.427 136 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 136 V C 3.001 179.061 176.094 -0.057 0.000 1.051 136 V CA 1.880 64.047 62.300 -0.222 0.000 1.048 136 V CB -1.137 30.506 31.823 -0.301 0.000 0.666 136 V HN 0.635 nan 8.190 nan 0.000 0.456 137 A N -0.887 121.915 122.820 -0.030 0.000 1.969 137 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 137 A C 2.054 179.637 177.584 -0.001 0.000 1.169 137 A CA 1.388 53.432 52.037 0.011 0.000 0.635 137 A CB -0.355 18.662 19.000 0.028 0.000 0.810 137 A HN 0.610 nan 8.150 nan 0.000 0.445 138 Q N -1.137 118.651 119.800 -0.019 0.000 2.365 138 Q HA 0.234 4.573 4.340 -0.001 0.000 0.203 138 Q C -0.536 175.459 176.000 -0.008 0.000 0.929 138 Q CA -0.361 55.434 55.803 -0.013 0.000 0.948 138 Q CB 0.093 28.819 28.738 -0.019 0.000 1.043 138 Q HN 0.457 nan 8.270 nan 0.000 0.505 139 L N 2.798 124.018 121.223 -0.005 0.000 2.319 139 L HA 0.255 4.595 4.340 -0.001 0.000 0.280 139 L C -2.127 174.795 176.870 0.086 0.000 1.099 139 L CA -2.157 52.698 54.840 0.025 0.000 0.828 139 L CB 0.456 42.515 42.059 -0.000 0.000 1.150 139 L HN -0.034 nan 8.230 nan 0.000 0.442 140 P HA 0.162 nan 4.420 nan 0.000 0.271 140 P C -0.797 176.588 177.300 0.142 0.000 1.218 140 P CA -0.495 62.663 63.100 0.097 0.000 0.780 140 P CB 0.668 32.417 31.700 0.081 0.000 0.901 141 A N 5.094 127.887 122.820 -0.046 0.000 2.536 141 A HA 0.278 4.597 4.320 -0.001 0.000 0.234 141 A C -1.798 175.437 177.584 -0.583 0.000 1.076 141 A CA -0.728 51.133 52.037 -0.293 0.000 0.769 141 A CB -1.477 17.365 19.000 -0.262 0.000 1.020 141 A HN 0.480 nan 8.150 nan 0.000 0.508 142 P HA 0.260 nan 4.420 nan 0.000 0.274 142 P C -2.681 174.321 177.300 -0.497 0.000 1.237 142 P CA -1.533 60.874 63.100 -1.155 0.000 0.793 142 P CB -0.577 30.200 31.700 -1.539 0.000 0.977 143 P HA 0.066 nan 4.420 nan 0.000 0.263 143 P C -0.480 176.726 177.300 -0.156 0.000 1.276 143 P CA 0.342 63.346 63.100 -0.159 0.000 0.986 143 P CB -0.556 31.097 31.700 -0.079 0.000 1.105 144 C N 3.917 123.117 119.300 -0.166 0.000 2.446 144 C HA 0.770 5.229 4.460 -0.001 0.000 0.329 144 C C 0.777 175.705 174.990 -0.103 0.000 1.166 144 C CA -0.105 58.833 59.018 -0.135 0.000 1.341 144 C CB 0.518 28.154 27.740 -0.174 0.000 1.970 144 C HN 0.641 nan 8.230 nan 0.000 0.452 145 G N 5.177 113.932 108.800 -0.074 0.000 2.583 145 G HA2 0.778 4.737 3.960 -0.001 0.000 0.280 145 G HA3 0.778 4.737 3.960 -0.001 0.000 0.280 145 G C -2.819 172.051 174.900 -0.051 0.000 1.376 145 G CA -0.755 44.310 45.100 -0.059 0.000 1.043 145 G HN 0.647 nan 8.290 nan 0.000 0.538 146 P HA 0.284 nan 4.420 nan 0.000 0.282 146 P C -0.375 176.909 177.300 -0.027 0.000 1.249 146 P CA -0.503 62.578 63.100 -0.033 0.000 0.806 146 P CB 1.458 33.141 31.700 -0.027 0.000 0.984 147 R N 2.309 122.796 120.500 -0.021 0.000 2.649 147 R HA 0.368 4.708 4.340 -0.001 0.000 0.270 147 R C 0.305 176.599 176.300 -0.010 0.000 1.105 147 R CA -0.821 55.270 56.100 -0.015 0.000 1.193 147 R CB 0.058 30.353 30.300 -0.008 0.000 1.120 147 R HN 0.254 nan 8.270 nan 0.000 0.561 148 I N 1.795 122.361 120.570 -0.006 0.000 2.683 148 I HA -0.077 4.092 4.170 -0.001 0.000 0.286 148 I C 1.015 177.131 176.117 -0.001 0.000 1.175 148 I CA 0.443 61.740 61.300 -0.005 0.000 1.429 148 I CB -0.035 37.962 38.000 -0.004 0.000 1.371 148 I HN 0.811 nan 8.210 nan 0.000 0.569 149 E N 6.172 126.370 120.200 -0.004 0.000 2.529 149 E HA -0.066 4.283 4.350 -0.001 0.000 0.259 149 E C -0.452 176.148 176.600 0.000 0.000 0.966 149 E CA 0.412 56.811 56.400 -0.002 0.000 0.937 149 E CB 0.592 30.289 29.700 -0.004 0.000 0.923 149 E HN 0.587 nan 8.360 nan 0.000 0.468 150 Q N 2.496 122.298 119.800 0.004 0.000 2.377 150 Q HA 0.383 4.722 4.340 -0.001 0.000 0.279 150 Q C -1.797 174.208 176.000 0.007 0.000 1.049 150 Q CA -0.685 55.122 55.803 0.006 0.000 0.825 150 Q CB 1.768 30.516 28.738 0.016 0.000 1.401 150 Q HN 0.610 nan 8.270 nan 0.000 0.404 151 S N 1.770 117.473 115.700 0.005 0.000 2.595 151 S HA 0.725 5.194 4.470 -0.001 0.000 0.281 151 S C -1.525 173.079 174.600 0.006 0.000 1.117 151 S CA -0.874 57.329 58.200 0.006 0.000 0.873 151 S CB 1.577 64.778 63.200 0.002 0.000 1.108 151 S HN 0.570 nan 8.310 nan 0.000 0.477 152 L N 1.706 122.934 121.223 0.009 0.000 2.282 152 L HA 0.675 5.015 4.340 -0.001 0.000 0.288 152 L C -1.289 175.584 176.870 0.006 0.000 1.033 152 L CA -0.682 54.164 54.840 0.010 0.000 0.807 152 L CB 0.573 42.641 42.059 0.016 0.000 1.209 152 L HN 0.767 nan 8.230 nan 0.000 0.423 153 I N 4.638 125.210 120.570 0.003 0.000 2.389 153 I HA 0.280 4.449 4.170 -0.001 0.000 0.288 153 I C 0.471 176.589 176.117 0.002 0.000 0.999 153 I CA -0.787 60.514 61.300 0.001 0.000 1.129 153 I CB 1.527 39.526 38.000 -0.002 0.000 1.288 153 I HN 0.710 nan 8.210 nan 0.000 0.444 154 S N 4.775 120.476 115.700 0.003 0.000 3.559 154 S HA -0.226 4.243 4.470 -0.001 0.000 0.369 154 S C 1.325 175.929 174.600 0.006 0.000 0.987 154 S CA 0.867 59.069 58.200 0.004 0.000 1.187 154 S CB -1.098 62.103 63.200 0.002 0.000 0.914 154 S HN 1.327 nan 8.310 nan 0.000 0.480 155 G N 1.236 110.041 108.800 0.008 0.000 2.328 155 G HA2 -0.434 3.526 3.960 -0.001 0.000 0.256 155 G HA3 -0.434 3.526 3.960 -0.001 0.000 0.256 155 G C 0.317 175.224 174.900 0.012 0.000 1.014 155 G CA 0.959 46.065 45.100 0.011 0.000 0.620 155 G HN 1.374 nan 8.290 nan 0.000 0.530 156 N N -1.181 117.524 118.700 0.008 0.000 2.142 156 N HA 0.450 5.190 4.740 -0.001 0.000 0.233 156 N C -0.164 175.347 175.510 0.001 0.000 1.335 156 N CA 0.303 53.358 53.050 0.008 0.000 0.837 156 N CB 0.294 38.786 38.487 0.008 0.000 1.238 156 N HN 0.857 nan 8.380 nan 0.000 0.501 157 L N 0.649 121.871 121.223 -0.002 0.000 2.356 157 L HA 0.617 4.956 4.340 -0.001 0.000 0.277 157 L C -1.473 175.388 176.870 -0.015 0.000 0.996 157 L CA -0.809 54.023 54.840 -0.012 0.000 0.822 157 L CB 1.511 43.563 42.059 -0.011 0.000 1.256 157 L HN 0.045 nan 8.230 nan 0.000 0.413 158 L N 5.497 126.702 121.223 -0.031 0.000 2.264 158 L HA 0.568 4.908 4.340 -0.001 0.000 0.289 158 L C -0.017 176.830 176.870 -0.039 0.000 1.044 158 L CA -0.389 54.431 54.840 -0.034 0.000 0.807 158 L CB 1.096 43.117 42.059 -0.062 0.000 1.192 158 L HN 0.683 nan 8.230 nan 0.000 0.425 159 R N 2.800 123.287 120.500 -0.023 0.000 2.338 159 R HA 0.549 4.888 4.340 -0.001 0.000 0.317 159 R C -1.106 175.184 176.300 -0.018 0.000 0.968 159 R CA -0.312 55.775 56.100 -0.022 0.000 0.849 159 R CB 1.450 31.742 30.300 -0.014 0.000 1.128 159 R HN 0.583 nan 8.270 nan 0.000 0.448 160 S N 2.968 118.655 115.700 -0.021 0.000 2.501 160 S HA 0.236 4.705 4.470 -0.001 0.000 0.301 160 S C -0.782 173.810 174.600 -0.013 0.000 1.096 160 S CA -0.936 57.254 58.200 -0.016 0.000 1.063 160 S CB 1.755 64.943 63.200 -0.020 0.000 1.042 160 S HN 0.582 nan 8.310 nan 0.000 0.494 161 E N 1.930 122.124 120.200 -0.010 0.000 2.232 161 E HA 0.357 4.706 4.350 -0.001 0.000 0.296 161 E C -0.529 176.065 176.600 -0.010 0.000 1.372 161 E CA -0.184 56.210 56.400 -0.009 0.000 1.527 161 E CB 0.050 29.745 29.700 -0.008 0.000 1.424 161 E HN 0.575 nan 8.360 nan 0.000 0.485 162 A N 0.947 123.760 122.820 -0.012 0.000 2.291 162 A HA 0.432 4.751 4.320 -0.001 0.000 0.311 162 A C 0.799 178.376 177.584 -0.012 0.000 1.224 162 A CA -0.705 51.325 52.037 -0.012 0.000 0.821 162 A CB 0.791 19.783 19.000 -0.013 0.000 1.172 162 A HN 0.217 nan 8.150 nan 0.000 0.494 163 V N 0.336 120.243 119.914 -0.011 0.000 3.502 163 V HA 0.300 4.419 4.120 -0.001 0.000 0.288 163 V C 0.497 176.585 176.094 -0.009 0.000 1.461 163 V CA 1.001 63.295 62.300 -0.010 0.000 1.029 163 V CB -0.592 31.226 31.823 -0.009 0.000 0.843 163 V HN 0.931 nan 8.190 nan 0.000 0.438 164 T N -3.584 110.964 114.554 -0.010 0.000 2.930 164 T HA 0.646 4.996 4.350 -0.001 0.000 0.290 164 T C -2.002 172.692 174.700 -0.010 0.000 1.052 164 T CA -1.581 60.513 62.100 -0.009 0.000 1.017 164 T CB 1.815 70.678 68.868 -0.009 0.000 1.137 164 T HN -0.039 nan 8.240 nan 0.000 0.511 165 P HA -0.112 nan 4.420 nan 0.000 0.216 165 P C 1.714 179.007 177.300 -0.011 0.000 1.157 165 P CA 1.893 64.987 63.100 -0.010 0.000 0.880 165 P CB -0.318 31.377 31.700 -0.009 0.000 0.791 166 A N -0.555 122.258 122.820 -0.012 0.000 1.940 166 A HA -0.278 4.042 4.320 -0.001 0.000 0.219 166 A C 2.239 179.815 177.584 -0.014 0.000 1.176 166 A CA 1.746 53.775 52.037 -0.013 0.000 0.631 166 A CB -1.287 17.705 19.000 -0.013 0.000 0.814 166 A HN 0.237 nan 8.150 nan 0.000 0.446 167 Q N -0.928 118.865 119.800 -0.013 0.000 2.079 167 Q HA -0.101 4.239 4.340 -0.001 0.000 0.200 167 Q C 2.385 178.378 176.000 -0.013 0.000 0.974 167 Q CA 1.197 56.993 55.803 -0.013 0.000 0.840 167 Q CB -0.145 28.585 28.738 -0.012 0.000 0.898 167 Q HN 0.604 nan 8.270 nan 0.000 0.430 168 R N 0.198 120.691 120.500 -0.013 0.000 2.081 168 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 168 R C 2.289 178.582 176.300 -0.012 0.000 1.131 168 R CA 0.940 57.032 56.100 -0.013 0.000 0.960 168 R CB -0.366 29.925 30.300 -0.014 0.000 0.856 168 R HN 0.161 nan 8.270 nan 0.000 0.436 169 L N 0.792 122.007 121.223 -0.013 0.000 2.012 169 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 169 L C 2.326 179.187 176.870 -0.015 0.000 1.073 169 L CA 2.020 56.851 54.840 -0.014 0.000 0.748 169 L CB -0.661 41.388 42.059 -0.017 0.000 0.891 169 L HN 0.145 nan 8.230 nan 0.000 0.431 170 A N -0.770 122.039 122.820 -0.017 0.000 1.908 170 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 170 A C 2.416 179.995 177.584 -0.008 0.000 1.181 170 A CA 1.992 54.018 52.037 -0.019 0.000 0.627 170 A CB -1.143 17.845 19.000 -0.020 0.000 0.818 170 A HN 0.561 nan 8.150 nan 0.000 0.445 171 A N -0.969 121.849 122.820 -0.003 0.000 1.930 171 A HA 0.095 4.414 4.320 -0.001 0.000 0.217 171 A C 2.013 179.616 177.584 0.032 0.000 1.175 171 A CA 1.521 53.564 52.037 0.010 0.000 0.627 171 A CB -0.466 18.534 19.000 -0.001 0.000 0.815 171 A HN 0.382 nan 8.150 nan 0.000 0.443 172 L N -0.257 120.978 121.223 0.020 0.000 2.017 172 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 172 L C 3.006 179.915 176.870 0.066 0.000 1.073 172 L CA 1.993 56.859 54.840 0.044 0.000 0.745 172 L CB -0.964 41.107 42.059 0.020 0.000 0.894 172 L HN 0.379 nan 8.230 nan 0.000 0.432 173 A N -1.257 121.573 122.820 0.017 0.000 1.908 173 A HA -0.278 4.042 4.320 -0.001 0.000 0.218 173 A C 2.235 179.808 177.584 -0.018 0.000 1.181 173 A CA 1.765 53.791 52.037 -0.018 0.000 0.627 173 A CB -0.536 18.430 19.000 -0.057 0.000 0.818 173 A HN 0.542 nan 8.150 nan 0.000 0.445 174 Q N -1.710 118.093 119.800 0.005 0.000 2.084 174 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 174 Q C 2.062 178.091 176.000 0.048 0.000 0.978 174 Q CA 1.817 57.626 55.803 0.011 0.000 0.844 174 Q CB -0.343 28.405 28.738 0.017 0.000 0.898 174 Q HN 0.937 nan 8.270 nan 0.000 0.426 175 H N 0.117 119.186 119.070 -0.001 0.000 2.387 175 H HA -0.034 4.522 4.556 -0.001 0.000 0.299 175 H C 1.780 177.131 175.328 0.038 0.000 1.090 175 H CA 1.541 57.599 56.048 0.016 0.000 1.332 175 H CB -0.032 29.737 29.762 0.012 0.000 1.386 175 H HN 0.269 nan 8.280 nan 0.000 0.516 176 A N -0.516 122.319 122.820 0.026 0.000 2.019 176 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 176 A C 2.452 180.086 177.584 0.083 0.000 1.164 176 A CA 1.285 53.338 52.037 0.027 0.000 0.644 176 A CB -1.020 18.027 19.000 0.078 0.000 0.805 176 A HN 0.654 nan 8.150 nan 0.000 0.449 177 C N 0.232 119.562 119.300 0.050 0.000 2.481 177 C HA 0.051 4.510 4.460 -0.001 0.000 0.275 177 C C 0.445 175.472 174.990 0.061 0.000 1.419 177 C CA -0.876 58.217 59.018 0.125 0.000 1.773 177 C CB -1.104 26.649 27.740 0.023 0.000 1.862 177 C HN 0.462 nan 8.230 nan 0.000 0.530 178 D N 0.501 120.871 120.400 -0.049 0.000 2.455 178 D HA 0.337 4.976 4.640 -0.001 0.000 0.241 178 D C 1.251 177.524 176.300 -0.045 0.000 1.138 178 D CA 1.564 55.526 54.000 -0.063 0.000 0.877 178 D CB 0.455 41.170 40.800 -0.141 0.000 1.187 178 D HN 0.463 nan 8.370 nan 0.000 0.451 179 G N 1.013 109.810 108.800 -0.004 0.000 2.166 179 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.260 179 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.260 179 G C 0.310 175.229 174.900 0.032 0.000 0.986 179 G CA 0.588 45.695 45.100 0.012 0.000 0.683 179 G HN 0.839 nan 8.290 nan 0.000 0.527 180 A N -0.850 121.997 122.820 0.046 0.000 2.479 180 A HA 0.969 5.289 4.320 -0.001 0.000 0.296 180 A C 0.107 177.741 177.584 0.082 0.000 1.121 180 A CA 0.491 52.558 52.037 0.050 0.000 0.743 180 A CB 1.551 20.549 19.000 -0.003 0.000 1.323 180 A HN 1.800 nan 8.150 nan 0.000 0.415 181 S N 0.008 115.770 115.700 0.104 0.000 2.482 181 S HA 0.730 5.200 4.470 -0.001 0.000 0.303 181 S C -0.931 173.667 174.600 -0.002 0.000 1.091 181 S CA -0.541 57.716 58.200 0.096 0.000 1.057 181 S CB 0.900 64.266 63.200 0.277 0.000 1.031 181 S HN 0.705 nan 8.310 nan 0.000 0.485 182 H N 0.277 119.293 119.070 -0.089 0.000 2.495 182 H HA 0.626 5.181 4.556 -0.001 0.000 0.348 182 H C -1.551 173.775 175.328 -0.003 0.000 1.113 182 H CA -0.228 55.888 56.048 0.113 0.000 1.195 182 H CB 1.174 31.034 29.762 0.163 0.000 1.521 182 H HN 0.719 nan 8.280 nan 0.000 0.509 183 W N 3.668 125.376 121.300 0.680 0.000 2.957 183 W HA 0.415 5.075 4.660 -0.001 0.000 0.336 183 W C -1.413 175.572 176.519 0.776 0.000 1.087 183 W CA -1.046 56.679 57.345 0.634 0.000 1.235 183 W CB 0.940 30.689 29.460 0.482 0.000 1.399 183 W HN 0.676 nan 8.180 nan 0.000 0.480 184 W N 1.938 123.655 121.300 0.696 0.000 3.025 184 W HA 0.897 5.557 4.660 -0.001 0.000 0.343 184 W C -0.244 176.478 176.519 0.339 0.000 1.246 184 W CA -0.899 56.747 57.345 0.501 0.000 1.178 184 W CB 0.936 30.529 29.460 0.220 0.000 1.463 184 W HN 0.865 nan 8.180 nan 0.000 0.578 185 G N 0.123 109.015 108.800 0.153 0.000 2.367 185 G HA2 0.083 4.043 3.960 -0.001 0.000 0.272 185 G HA3 0.083 4.043 3.960 -0.001 0.000 0.272 185 G C -0.262 174.581 174.900 -0.094 0.000 1.271 185 G CA -0.752 44.278 45.100 -0.117 0.000 0.893 185 G HN 0.605 nan 8.290 nan 0.000 0.485 186 R N 0.406 120.800 120.500 -0.176 0.000 2.276 186 R HA 0.281 4.621 4.340 -0.001 0.000 0.203 186 R C 1.710 177.919 176.300 -0.152 0.000 1.017 186 R CA 1.267 57.297 56.100 -0.116 0.000 1.010 186 R CB -0.303 29.933 30.300 -0.106 0.000 0.900 186 R HN 1.646 nan 8.270 nan 0.000 0.469 187 G N 0.593 109.216 108.800 -0.296 0.000 2.539 187 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.256 187 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.256 187 G C -0.096 174.680 174.900 -0.206 0.000 1.233 187 G CA 0.070 45.011 45.100 -0.265 0.000 0.936 187 G HN 0.516 nan 8.290 nan 0.000 0.571 188 S N -2.914 112.718 115.700 -0.113 0.000 2.815 188 S HA 0.797 5.266 4.470 -0.001 0.000 0.296 188 S C 0.947 175.517 174.600 -0.050 0.000 1.224 188 S CA 0.647 58.793 58.200 -0.090 0.000 0.938 188 S CB 0.964 64.106 63.200 -0.096 0.000 1.285 188 S HN 2.432 nan 8.310 nan 0.000 0.549 189 A N -0.170 122.624 122.820 -0.043 0.000 2.238 189 A HA 0.343 4.663 4.320 -0.001 0.000 0.208 189 A C 1.842 179.416 177.584 -0.016 0.000 1.177 189 A CA 0.776 52.797 52.037 -0.027 0.000 0.804 189 A CB -0.646 18.338 19.000 -0.027 0.000 0.823 189 A HN 0.689 nan 8.150 nan 0.000 0.482 190 R N -1.087 119.405 120.500 -0.014 0.000 2.369 190 R HA 0.400 4.739 4.340 -0.001 0.000 0.210 190 R C -0.533 175.780 176.300 0.021 0.000 0.881 190 R CA 0.161 56.261 56.100 -0.000 0.000 1.031 190 R CB 0.403 30.699 30.300 -0.006 0.000 1.184 190 R HN 0.392 nan 8.270 nan 0.000 0.581 191 I N 1.514 122.101 120.570 0.027 0.000 2.436 191 I HA 0.251 4.420 4.170 -0.001 0.000 0.289 191 I C -0.503 175.643 176.117 0.048 0.000 1.010 191 I CA -0.764 60.578 61.300 0.070 0.000 1.098 191 I CB 2.207 40.297 38.000 0.149 0.000 1.266 191 I HN -0.007 nan 8.210 nan 0.000 0.434 192 S N 4.266 120.006 115.700 0.066 0.000 2.564 192 S HA 0.399 4.869 4.470 -0.001 0.000 0.278 192 S C 0.466 175.114 174.600 0.080 0.000 1.333 192 S CA -0.693 57.541 58.200 0.057 0.000 1.048 192 S CB 1.192 64.427 63.200 0.058 0.000 0.900 192 S HN 0.701 nan 8.310 nan 0.000 0.505 193 A N 2.346 125.197 122.820 0.051 0.000 2.531 193 A HA 0.562 4.881 4.320 -0.001 0.000 0.236 193 A C 0.897 178.565 177.584 0.140 0.000 1.062 193 A CA 0.522 52.604 52.037 0.075 0.000 0.760 193 A CB -0.505 18.527 19.000 0.054 0.000 0.995 193 A HN 1.243 nan 8.150 nan 0.000 0.501 194 G N -0.391 108.543 108.800 0.222 0.000 2.315 194 G HA2 0.533 4.493 3.960 -0.001 0.000 0.294 194 G HA3 0.533 4.493 3.960 -0.001 0.000 0.294 194 G C -1.446 173.673 174.900 0.365 0.000 1.300 194 G CA -0.070 45.173 45.100 0.238 0.000 0.843 194 G HN 1.504 nan 8.290 nan 0.000 0.527 198 Y N 1.631 121.960 120.300 0.050 0.000 2.446 198 Y HA 0.261 4.810 4.550 -0.001 0.000 0.345 198 Y C -0.035 175.879 175.900 0.022 0.000 0.984 198 Y CA -0.562 57.571 58.100 0.055 0.000 1.058 198 Y CB 2.307 40.841 38.460 0.123 0.000 1.220 198 Y HN 0.488 nan 8.280 nan 0.000 0.455 199 Q N 2.699 122.590 119.800 0.153 0.000 2.307 199 Q HA 0.469 4.809 4.340 -0.001 0.000 0.261 199 Q C 0.392 176.468 176.000 0.127 0.000 1.051 199 Q CA 0.645 56.506 55.803 0.098 0.000 0.911 199 Q CB 0.051 28.828 28.738 0.065 0.000 1.227 199 Q HN 0.981 nan 8.270 nan 0.000 0.418 200 G N 2.418 111.283 108.800 0.109 0.000 2.587 200 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.212 200 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.212 200 G C -0.827 174.135 174.900 0.105 0.000 1.327 200 G CA -0.549 44.604 45.100 0.089 0.000 0.898 200 G HN 0.651 nan 8.290 nan 0.000 0.551 201 L N 1.515 122.750 121.223 0.020 0.000 2.395 201 L HA 0.405 4.745 4.340 -0.001 0.000 0.269 201 L C -1.708 175.125 176.870 -0.061 0.000 1.133 201 L CA -1.661 53.107 54.840 -0.119 0.000 0.812 201 L CB 0.921 42.738 42.059 -0.404 0.000 1.125 201 L HN 0.336 nan 8.230 nan 0.000 0.452 202 P HA 0.058 nan 4.420 nan 0.000 0.266 202 P C -2.426 174.909 177.300 0.058 0.000 1.195 202 P CA -0.683 62.157 63.100 -0.434 0.000 0.768 202 P CB -0.104 31.165 31.700 -0.719 0.000 0.838 203 P HA 0.001 nan 4.420 nan 0.000 0.269 203 P C 0.573 177.894 177.300 0.035 0.000 1.215 203 P CA 0.071 63.203 63.100 0.053 0.000 0.780 203 P CB 0.441 32.160 31.700 0.031 0.000 0.898 204 A N 4.646 127.470 122.820 0.007 0.000 1.927 204 A HA -0.156 4.164 4.320 -0.001 0.000 0.220 204 A C -0.547 177.011 177.584 -0.043 0.000 1.185 204 A CA 2.012 53.999 52.037 -0.083 0.000 0.639 204 A CB -2.521 16.404 19.000 -0.125 0.000 0.820 204 A HN 0.502 nan 8.150 nan 0.000 0.451 205 P HA 0.088 nan 4.420 nan 0.000 0.237 205 P C 0.992 178.283 177.300 -0.015 0.000 1.178 205 P CA 1.219 64.311 63.100 -0.013 0.000 0.766 205 P CB 0.041 31.735 31.700 -0.010 0.000 0.876 206 A N -1.788 121.005 122.820 -0.045 0.000 2.195 206 A HA 0.043 4.363 4.320 -0.001 0.000 0.210 206 A C 1.705 179.156 177.584 -0.223 0.000 1.165 206 A CA -0.059 51.901 52.037 -0.128 0.000 0.806 206 A CB -1.495 17.396 19.000 -0.183 0.000 0.847 206 A HN 0.097 nan 8.150 nan 0.000 0.482 207 F N 1.367 121.179 119.950 -0.230 0.000 2.202 207 F HA -0.115 4.412 4.527 -0.001 0.000 0.301 207 F C 2.178 177.930 175.800 -0.080 0.000 1.082 207 F CA 1.506 59.413 58.000 -0.154 0.000 1.313 207 F CB -0.257 38.617 39.000 -0.211 0.000 1.024 207 F HN 0.266 nan 8.300 nan 0.000 0.495 208 G N -0.444 108.381 108.800 0.043 0.000 2.471 208 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 208 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 208 G C 1.687 176.521 174.900 -0.110 0.000 1.125 208 G CA 0.410 45.529 45.100 0.033 0.000 0.775 208 G HN 0.269 nan 8.290 nan 0.000 0.548 209 R N -0.696 119.645 120.500 -0.265 0.000 2.193 209 R HA 0.051 4.390 4.340 -0.001 0.000 0.229 209 R C 1.856 177.915 176.300 -0.402 0.000 1.110 209 R CA 0.629 56.535 56.100 -0.324 0.000 0.988 209 R CB -0.339 29.736 30.300 -0.374 0.000 0.871 209 R HN 0.403 nan 8.270 nan 0.000 0.458 210 F N -0.365 119.341 119.950 -0.407 0.000 2.407 210 F HA -0.022 4.504 4.527 -0.001 0.000 0.299 210 F C 1.591 177.402 175.800 0.018 0.000 1.097 210 F CA 0.886 58.625 58.000 -0.436 0.000 1.422 210 F CB 0.000 38.465 39.000 -0.892 0.000 1.067 210 F HN -0.033 nan 8.300 nan 0.000 0.539 211 L N -1.471 119.794 121.223 0.069 0.000 2.425 211 L HA 0.180 4.519 4.340 -0.001 0.000 0.215 211 L C 0.650 177.536 176.870 0.026 0.000 1.065 211 L CA 0.444 55.312 54.840 0.048 0.000 0.842 211 L CB -0.370 41.678 42.059 -0.018 0.000 1.033 211 L HN -0.008 nan 8.230 nan 0.000 0.474 212 T N -1.981 112.584 114.554 0.017 0.000 2.893 212 T HA 0.710 5.059 4.350 -0.001 0.000 0.291 212 T C -0.069 174.644 174.700 0.022 0.000 1.028 212 T CA -0.436 61.672 62.100 0.012 0.000 0.995 212 T CB 2.545 71.414 68.868 0.001 0.000 1.051 212 T HN 0.075 nan 8.240 nan 0.000 0.470 213 G N 0.925 109.742 108.800 0.028 0.000 2.671 213 G HA2 0.680 4.640 3.960 -0.001 0.000 0.275 213 G HA3 0.680 4.640 3.960 -0.001 0.000 0.275 213 G C -0.710 174.199 174.900 0.016 0.000 1.368 213 G CA -0.989 44.131 45.100 0.033 0.000 1.044 213 G HN 0.844 nan 8.290 nan 0.000 0.543 214 E N 0.000 120.210 120.200 0.017 0.000 2.725 214 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 214 E CA 0.000 56.407 56.400 0.011 0.000 0.976 214 E CB 0.000 29.705 29.700 0.008 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440