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 3gwc_1_D DATA FIRST_RESID 3 DATA SEQUENCE ETAPLRVQLI AKTDFLAPPD VPWTTDADGG PALVEFAGRA CYQSWSKPNP DATA SEQUENCE KTATNAGYLR HIIDVGHFSV LEHASVSFYI TGISRSCTHE LIRHRHFSYS DATA SEQUENCE QLSQRYVPEK DSRVVVPPGM EDDADLRHIL TEAADAARAT YSELLAKLEA DATA SEQUENCE KFADQPNAIL RRKQARQAAR AVLPNATETR IVVTGNYRAW RHFIAMRASE DATA SEQUENCE HADVEIRRLA IECLRQLAAV APAVFADFEV TTLADGTEVA TS 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 0.000 176.592 176.600 -0.013 0.000 1.382 3 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 3 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 4 T N 0.255 114.803 114.554 -0.010 0.000 2.907 4 T HA 0.829 5.180 4.350 0.001 0.000 0.284 4 T C -0.025 174.666 174.700 -0.015 0.000 1.004 4 T CA -0.522 61.570 62.100 -0.013 0.000 1.063 4 T CB 1.693 70.555 68.868 -0.010 0.000 0.992 4 T HN 0.436 nan 8.240 nan 0.000 0.483 5 A N 3.780 126.588 122.820 -0.020 0.000 2.318 5 A HA 0.773 5.093 4.320 0.001 0.000 0.317 5 A C -2.512 175.056 177.584 -0.027 0.000 1.159 5 A CA -1.852 50.171 52.037 -0.024 0.000 0.799 5 A CB 0.680 19.662 19.000 -0.029 0.000 1.194 5 A HN 0.777 nan 8.150 nan 0.000 0.479 6 P HA 0.355 nan 4.420 nan 0.000 0.281 6 P C -0.448 176.828 177.300 -0.041 0.000 1.249 6 P CA -0.556 62.527 63.100 -0.029 0.000 0.810 6 P CB 1.058 32.744 31.700 -0.024 0.000 1.008 7 L N 2.774 123.970 121.223 -0.045 0.000 2.513 7 L HA 0.191 4.532 4.340 0.001 0.000 0.272 7 L C 0.318 177.150 176.870 -0.062 0.000 1.187 7 L CA 0.724 55.529 54.840 -0.058 0.000 0.895 7 L CB -0.401 41.623 42.059 -0.058 0.000 1.147 7 L HN 0.441 nan 8.230 nan 0.000 0.483 8 R N 3.925 124.378 120.500 -0.078 0.000 2.538 8 R HA 0.694 5.035 4.340 0.001 0.000 0.292 8 R C -1.961 174.286 176.300 -0.088 0.000 1.008 8 R CA -0.697 55.361 56.100 -0.070 0.000 0.896 8 R CB 1.656 31.924 30.300 -0.054 0.000 1.187 8 R HN 0.547 nan 8.270 nan 0.000 0.440 9 V N 4.619 124.487 119.914 -0.077 0.000 2.444 9 V HA 0.388 4.509 4.120 0.001 0.000 0.294 9 V C -0.626 175.492 176.094 0.040 0.000 1.022 9 V CA -0.699 61.550 62.300 -0.085 0.000 0.850 9 V CB 1.723 33.395 31.823 -0.251 0.000 0.992 9 V HN 0.760 nan 8.190 nan 0.000 0.426 10 Q N 3.812 123.721 119.800 0.181 0.000 2.310 10 Q HA 0.530 4.871 4.340 0.001 0.000 0.270 10 Q C -0.920 175.303 176.000 0.371 0.000 1.025 10 Q CA -0.662 55.285 55.803 0.241 0.000 0.772 10 Q CB 3.140 32.006 28.738 0.213 0.000 1.253 10 Q HN 0.690 nan 8.270 nan 0.000 0.450 11 L N 5.221 126.617 121.223 0.288 0.000 2.369 11 L HA 0.217 4.557 4.340 0.001 0.000 0.279 11 L C 0.595 177.468 176.870 0.005 0.000 1.108 11 L CA 0.238 55.104 54.840 0.045 0.000 0.852 11 L CB 0.291 42.334 42.059 -0.027 0.000 1.169 11 L HN 0.790 nan 8.230 nan 0.000 0.452 12 I N 1.999 122.551 120.570 -0.031 0.000 4.288 12 I HA 0.583 4.754 4.170 0.001 0.000 0.331 12 I C 0.317 176.419 176.117 -0.025 0.000 1.322 12 I CA -0.140 61.163 61.300 0.004 0.000 1.149 12 I CB 0.479 38.505 38.000 0.044 0.000 1.112 12 I HN 0.526 nan 8.210 nan 0.000 0.403 13 A N 2.057 124.837 122.820 -0.067 0.000 2.589 13 A HA 0.774 5.094 4.320 0.001 0.000 0.296 13 A C -1.123 176.428 177.584 -0.054 0.000 1.062 13 A CA -0.620 51.393 52.037 -0.040 0.000 0.686 13 A CB 1.553 20.547 19.000 -0.011 0.000 1.282 13 A HN 0.341 nan 8.150 nan 0.000 0.404 14 K N 0.009 120.403 120.400 -0.010 0.000 2.579 14 K HA 0.648 4.969 4.320 0.001 0.000 0.284 14 K C -0.975 175.650 176.600 0.042 0.000 0.990 14 K CA -0.726 55.574 56.287 0.021 0.000 0.880 14 K CB 1.083 33.603 32.500 0.033 0.000 1.488 14 K HN 0.421 nan 8.250 nan 0.000 0.425 15 T N 1.623 116.211 114.554 0.057 0.000 2.902 15 T HA -0.018 4.332 4.350 0.001 0.000 0.301 15 T C -0.590 174.166 174.700 0.094 0.000 1.012 15 T CA 0.548 62.686 62.100 0.063 0.000 1.151 15 T CB 0.162 69.058 68.868 0.046 0.000 0.946 15 T HN 0.500 nan 8.240 nan 0.000 0.542 16 D N 2.164 122.617 120.400 0.089 0.000 2.329 16 D HA 0.295 4.936 4.640 0.001 0.000 0.232 16 D C -1.035 175.355 176.300 0.149 0.000 1.088 16 D CA -0.680 53.379 54.000 0.099 0.000 0.835 16 D CB 0.283 41.111 40.800 0.048 0.000 1.078 16 D HN 0.283 nan 8.370 nan 0.000 0.495 17 F N 4.713 124.670 119.950 0.012 0.000 2.408 17 F HA 0.438 4.965 4.527 0.001 0.000 0.344 17 F C -1.023 174.766 175.800 -0.019 0.000 1.112 17 F CA -1.033 56.965 58.000 -0.004 0.000 1.096 17 F CB 0.739 39.762 39.000 0.038 0.000 1.129 17 F HN 0.277 nan 8.300 nan 0.000 0.486 18 L N 7.297 128.068 121.223 -0.753 0.000 2.384 18 L HA 0.556 4.896 4.340 0.001 0.000 0.261 18 L C 0.113 176.399 176.870 -0.974 0.000 1.024 18 L CA -1.061 53.385 54.840 -0.657 0.000 0.899 18 L CB 0.801 42.660 42.059 -0.333 0.000 1.243 18 L HN 0.762 nan 8.230 nan 0.000 0.449 19 A N 4.582 126.799 122.820 -1.006 0.000 2.511 19 A HA 0.475 4.795 4.320 0.001 0.000 0.242 19 A C -1.990 175.375 177.584 -0.365 0.000 1.069 19 A CA -0.684 50.945 52.037 -0.680 0.000 0.763 19 A CB -0.419 18.521 19.000 -0.099 0.000 1.001 19 A HN 0.485 nan 8.150 nan 0.000 0.498 20 P HA 0.217 nan 4.420 nan 0.000 0.282 20 P C -2.091 175.150 177.300 -0.097 0.000 1.262 20 P CA -1.385 61.597 63.100 -0.196 0.000 0.773 20 P CB 0.918 32.506 31.700 -0.187 0.000 0.879 21 P HA -0.138 nan 4.420 nan 0.000 0.218 21 P C 0.416 177.687 177.300 -0.048 0.000 1.149 21 P CA 1.282 64.347 63.100 -0.059 0.000 0.817 21 P CB 0.259 31.923 31.700 -0.060 0.000 0.785 22 D N -0.473 119.892 120.400 -0.059 0.000 2.328 22 D HA 0.084 4.725 4.640 0.001 0.000 0.221 22 D C 0.149 176.388 176.300 -0.103 0.000 1.072 22 D CA 0.147 54.110 54.000 -0.061 0.000 0.850 22 D CB 0.261 41.032 40.800 -0.049 0.000 0.922 22 D HN 0.050 nan 8.370 nan 0.000 0.516 23 V N 3.174 123.000 119.914 -0.147 0.000 2.370 23 V HA 0.214 4.334 4.120 0.001 0.000 0.279 23 V C -1.967 174.012 176.094 -0.192 0.000 1.029 23 V CA -1.391 60.700 62.300 -0.349 0.000 0.870 23 V CB 1.716 33.195 31.823 -0.574 0.000 0.984 23 V HN -0.031 nan 8.190 nan 0.000 0.451 24 P HA 0.145 nan 4.420 nan 0.000 0.237 24 P C -0.932 176.498 177.300 0.217 0.000 1.788 24 P CA 0.061 63.188 63.100 0.045 0.000 1.061 24 P CB -0.189 31.553 31.700 0.070 0.000 1.967 25 W N 2.894 124.191 121.300 -0.005 0.000 3.372 25 W HA 0.502 5.163 4.660 0.002 0.000 0.315 25 W C -1.390 175.190 176.519 0.101 0.000 1.223 25 W CA -0.084 57.327 57.345 0.110 0.000 1.202 25 W CB 1.783 31.375 29.460 0.220 0.000 1.367 25 W HN 0.155 nan 8.180 nan 0.000 0.531 26 T N 1.388 115.463 114.554 -0.798 0.000 2.841 26 T HA 0.836 5.187 4.350 0.001 0.000 0.296 26 T C -1.098 172.882 174.700 -1.199 0.000 1.166 26 T CA -0.650 60.843 62.100 -1.012 0.000 1.007 26 T CB 1.937 70.560 68.868 -0.408 0.000 1.253 26 T HN 0.607 nan 8.240 nan 0.000 0.511 27 T N 0.075 114.142 114.554 -0.812 0.000 2.792 27 T HA 0.433 4.784 4.350 0.001 0.000 0.303 27 T C -1.534 173.059 174.700 -0.178 0.000 1.310 27 T CA -0.523 61.331 62.100 -0.410 0.000 1.007 27 T CB 1.533 70.255 68.868 -0.242 0.000 1.335 27 T HN 0.868 nan 8.240 nan 0.000 0.504 28 D N 1.344 121.703 120.400 -0.068 0.000 3.134 28 D HA 0.536 5.177 4.640 0.001 0.000 0.248 28 D C -0.013 176.303 176.300 0.026 0.000 1.273 28 D CA -0.387 53.602 54.000 -0.019 0.000 0.904 28 D CB -0.148 40.650 40.800 -0.003 0.000 1.089 28 D HN 0.707 nan 8.370 nan 0.000 0.478 29 A N -0.020 122.823 122.820 0.039 0.000 2.540 29 A HA 0.545 4.866 4.320 0.001 0.000 0.291 29 A C -1.805 175.851 177.584 0.119 0.000 1.083 29 A CA -0.836 51.251 52.037 0.083 0.000 0.650 29 A CB 1.824 20.888 19.000 0.106 0.000 1.292 29 A HN 0.116 nan 8.150 nan 0.000 0.435 30 D N -1.482 119.001 120.400 0.138 0.000 2.533 30 D HA 0.682 5.322 4.640 0.001 0.000 0.247 30 D C 0.876 177.290 176.300 0.191 0.000 1.056 30 D CA 1.057 55.166 54.000 0.182 0.000 1.054 30 D CB 1.872 42.752 40.800 0.132 0.000 1.400 30 D HN 1.750 nan 8.370 nan 0.000 0.533 31 G N 0.005 108.951 108.800 0.242 0.000 2.574 31 G HA2 -0.262 3.698 3.960 0.001 0.000 0.282 31 G HA3 -0.262 3.698 3.960 0.001 0.000 0.282 31 G C 1.073 176.062 174.900 0.149 0.000 1.257 31 G CA 0.825 46.051 45.100 0.209 0.000 0.956 31 G HN 0.791 nan 8.290 nan 0.000 0.560 32 G N 0.487 109.381 108.800 0.157 0.000 2.476 32 G HA2 -0.004 3.957 3.960 0.001 0.000 0.218 32 G HA3 -0.004 3.957 3.960 0.001 0.000 0.218 32 G C 0.180 175.182 174.900 0.170 0.000 1.164 32 G CA 2.286 47.457 45.100 0.117 0.000 0.768 32 G HN 0.691 nan 8.290 nan 0.000 0.560 33 P HA -0.029 nan 4.420 nan 0.000 0.216 33 P C 2.202 179.570 177.300 0.114 0.000 1.150 33 P CA 1.917 65.163 63.100 0.244 0.000 0.837 33 P CB -0.144 31.686 31.700 0.217 0.000 0.786 34 A N -0.540 122.287 122.820 0.012 0.000 1.902 34 A HA -0.182 4.139 4.320 0.001 0.000 0.217 34 A C 2.121 179.365 177.584 -0.566 0.000 1.181 34 A CA 1.479 53.443 52.037 -0.121 0.000 0.623 34 A CB -1.685 17.280 19.000 -0.058 0.000 0.818 34 A HN 0.162 nan 8.150 nan 0.000 0.443 35 L N -0.026 120.698 121.223 -0.831 0.000 2.046 35 L HA -0.112 4.229 4.340 0.001 0.000 0.208 35 L C 2.349 179.103 176.870 -0.194 0.000 1.077 35 L CA 1.953 56.370 54.840 -0.705 0.000 0.747 35 L CB -0.604 41.288 42.059 -0.278 0.000 0.896 35 L HN 0.142 nan 8.230 nan 0.000 0.432 36 V N -0.115 119.779 119.914 -0.034 0.000 2.343 36 V HA -0.291 3.829 4.120 0.001 0.000 0.247 36 V C 2.614 178.792 176.094 0.139 0.000 1.051 36 V CA 1.978 64.347 62.300 0.114 0.000 1.036 36 V CB -0.618 31.331 31.823 0.211 0.000 0.654 36 V HN 0.630 nan 8.190 nan 0.000 0.451 37 E N -0.377 119.896 120.200 0.120 0.000 2.077 37 E HA -0.270 4.081 4.350 0.001 0.000 0.193 37 E C 2.127 178.610 176.600 -0.195 0.000 0.989 37 E CA 1.595 58.015 56.400 0.034 0.000 0.800 37 E CB -0.228 29.541 29.700 0.115 0.000 0.746 37 E HN 0.560 nan 8.360 nan 0.000 0.452 38 F N 1.177 120.885 119.950 -0.403 0.000 2.095 38 F HA -0.202 4.326 4.527 0.001 0.000 0.298 38 F C 2.129 177.772 175.800 -0.262 0.000 1.104 38 F CA 1.861 59.524 58.000 -0.560 0.000 1.232 38 F CB -0.466 38.249 39.000 -0.475 0.000 0.987 38 F HN 0.107 nan 8.300 nan 0.000 0.475 39 A N 0.265 123.077 122.820 -0.013 0.000 1.902 39 A HA -0.054 4.266 4.320 0.001 0.000 0.217 39 A C 2.488 180.002 177.584 -0.117 0.000 1.181 39 A CA 1.662 53.638 52.037 -0.101 0.000 0.623 39 A CB -1.835 17.034 19.000 -0.217 0.000 0.818 39 A HN 0.528 nan 8.150 nan 0.000 0.443 40 G N -0.449 108.351 108.800 -0.001 0.000 2.446 40 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 40 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 40 G C 1.766 176.657 174.900 -0.015 0.000 1.168 40 G CA 0.974 46.153 45.100 0.133 0.000 0.771 40 G HN 0.575 nan 8.290 nan 0.000 0.551 41 R N 0.441 120.762 120.500 -0.297 0.000 2.148 41 R HA 0.122 4.463 4.340 0.001 0.000 0.227 41 R C 2.968 178.710 176.300 -0.931 0.000 1.103 41 R CA 0.797 56.534 56.100 -0.605 0.000 0.983 41 R CB -0.295 29.462 30.300 -0.905 0.000 0.874 41 R HN 0.351 nan 8.270 nan 0.000 0.451 42 A N 0.725 123.068 122.820 -0.794 0.000 1.978 42 A HA -0.192 4.129 4.320 0.001 0.000 0.220 42 A C 2.284 179.625 177.584 -0.406 0.000 1.170 42 A CA 1.392 53.096 52.037 -0.555 0.000 0.636 42 A CB -0.724 18.119 19.000 -0.261 0.000 0.810 42 A HN 0.439 nan 8.150 nan 0.000 0.448 43 C N -2.506 116.544 119.300 -0.418 0.000 2.425 43 C HA -0.070 4.391 4.460 0.001 0.000 0.277 43 C C 2.031 176.674 174.990 -0.579 0.000 1.280 43 C CA 0.859 59.566 59.018 -0.518 0.000 1.744 43 C CB -1.535 25.765 27.740 -0.734 0.000 1.989 43 C HN 0.741 nan 8.230 nan 0.000 0.491 44 Y N -0.548 119.574 120.300 -0.297 0.000 2.467 44 Y HA 0.157 4.708 4.550 0.001 0.000 0.250 44 Y C 1.062 176.739 175.900 -0.372 0.000 1.155 44 Y CA -0.175 57.764 58.100 -0.269 0.000 1.249 44 Y CB -0.363 37.971 38.460 -0.211 0.000 1.146 44 Y HN 0.172 nan 8.280 nan 0.000 0.524 45 Q N 0.630 120.151 119.800 -0.464 0.000 2.411 45 Q HA -0.207 4.134 4.340 0.001 0.000 0.305 45 Q C 0.282 175.772 176.000 -0.850 0.000 1.273 45 Q CA 1.154 56.489 55.803 -0.781 0.000 0.895 45 Q CB -2.035 26.549 28.738 -0.257 0.000 1.198 45 Q HN 0.554 nan 8.270 nan 0.000 0.470 46 S N -2.527 112.701 115.700 -0.788 0.000 3.513 46 S HA 0.241 4.711 4.470 0.001 0.000 0.209 46 S C 0.755 175.143 174.600 -0.354 0.000 1.446 46 S CA -0.795 57.157 58.200 -0.413 0.000 1.150 46 S CB -0.588 62.479 63.200 -0.222 0.000 1.266 46 S HN 0.432 nan 8.310 nan 0.000 0.502 47 W N 1.423 122.719 121.300 -0.007 0.000 2.467 47 W HA -0.060 4.601 4.660 0.001 0.000 0.275 47 W C 2.519 179.148 176.519 0.183 0.000 1.239 47 W CA 0.476 57.868 57.345 0.079 0.000 1.266 47 W CB -0.227 29.280 29.460 0.078 0.000 1.112 47 W HN 0.695 nan 8.180 nan 0.000 0.576 48 S N 0.603 116.476 115.700 0.287 0.000 2.527 48 S HA 0.031 4.502 4.470 0.001 0.000 0.222 48 S C 0.521 175.206 174.600 0.142 0.000 0.985 48 S CA 0.326 58.644 58.200 0.196 0.000 0.921 48 S CB -0.418 62.860 63.200 0.131 0.000 0.772 48 S HN 0.324 nan 8.310 nan 0.000 0.529 49 K N 0.715 121.189 120.400 0.123 0.000 4.326 49 K HA -0.071 4.250 4.320 0.001 0.000 0.299 49 K C -2.625 174.003 176.600 0.047 0.000 1.005 49 K CA 0.525 56.865 56.287 0.087 0.000 0.935 49 K CB -1.924 30.645 32.500 0.114 0.000 1.551 49 K HN 0.385 nan 8.250 nan 0.000 0.438 50 P HA -0.067 nan 4.420 nan 0.000 0.245 50 P C -0.284 177.008 177.300 -0.014 0.000 1.212 50 P CA 0.489 63.589 63.100 0.001 0.000 0.774 50 P CB 0.282 31.974 31.700 -0.014 0.000 0.999 51 N N 0.668 119.359 118.700 -0.015 0.000 2.501 51 N HA 0.160 4.900 4.740 0.001 0.000 0.245 51 N C -1.837 173.664 175.510 -0.015 0.000 0.974 51 N CA -2.048 50.980 53.050 -0.036 0.000 0.941 51 N CB 1.543 39.982 38.487 -0.079 0.000 1.122 51 N HN -0.183 nan 8.380 nan 0.000 0.507 52 P HA -0.151 nan 4.420 nan 0.000 0.217 52 P C 1.048 178.346 177.300 -0.003 0.000 1.151 52 P CA 1.850 64.948 63.100 -0.004 0.000 0.849 52 P CB 0.341 32.035 31.700 -0.009 0.000 0.787 53 K N -0.645 119.739 120.400 -0.027 0.000 2.486 53 K HA 0.038 4.359 4.320 0.001 0.000 0.194 53 K C 1.454 178.040 176.600 -0.024 0.000 1.033 53 K CA 1.602 57.870 56.287 -0.031 0.000 1.004 53 K CB -1.503 30.962 32.500 -0.059 0.000 0.798 53 K HN 0.456 nan 8.250 nan 0.000 0.495 54 T N -4.152 110.400 114.554 -0.005 0.000 3.215 54 T HA 0.548 4.899 4.350 0.001 0.000 0.271 54 T C 1.747 176.547 174.700 0.167 0.000 1.012 54 T CA 0.459 62.617 62.100 0.096 0.000 0.899 54 T CB 0.681 69.614 68.868 0.108 0.000 1.089 54 T HN 0.252 nan 8.240 nan 0.000 0.552 55 A N 1.998 124.875 122.820 0.094 0.000 2.067 55 A HA 0.216 4.537 4.320 0.001 0.000 0.219 55 A C 1.607 179.242 177.584 0.084 0.000 1.158 55 A CA 0.959 53.045 52.037 0.083 0.000 0.661 55 A CB -0.736 18.291 19.000 0.046 0.000 0.801 55 A HN 0.714 nan 8.150 nan 0.000 0.452 56 T N -4.079 110.532 114.554 0.096 0.000 2.943 56 T HA 0.275 4.625 4.350 0.001 0.000 0.284 56 T C 0.882 175.671 174.700 0.149 0.000 1.015 56 T CA -0.229 61.926 62.100 0.092 0.000 1.042 56 T CB 1.261 70.172 68.868 0.072 0.000 1.055 56 T HN 0.264 nan 8.240 nan 0.000 0.500 57 N N 0.797 119.579 118.700 0.138 0.000 2.084 57 N HA -0.194 4.546 4.740 0.001 0.000 0.190 57 N C 2.094 177.725 175.510 0.202 0.000 1.030 57 N CA 1.451 54.615 53.050 0.190 0.000 0.849 57 N CB -0.439 38.143 38.487 0.157 0.000 1.012 57 N HN 0.794 nan 8.380 nan 0.000 0.423 58 A N 0.448 123.354 122.820 0.144 0.000 1.933 58 A HA -0.025 4.295 4.320 0.001 0.000 0.218 58 A C 2.314 179.971 177.584 0.121 0.000 1.175 58 A CA 1.898 54.008 52.037 0.122 0.000 0.628 58 A CB -1.225 17.828 19.000 0.089 0.000 0.814 58 A HN 0.506 nan 8.150 nan 0.000 0.444 59 G N -2.098 106.777 108.800 0.126 0.000 2.408 59 G HA2 -0.224 3.737 3.960 0.001 0.000 0.217 59 G HA3 -0.224 3.737 3.960 0.001 0.000 0.217 59 G C 1.544 176.534 174.900 0.150 0.000 1.150 59 G CA 1.171 46.337 45.100 0.110 0.000 0.776 59 G HN 0.554 nan 8.290 nan 0.000 0.542 60 Y N 0.980 121.338 120.300 0.097 0.000 2.200 60 Y HA 0.045 4.595 4.550 0.001 0.000 0.290 60 Y C 2.625 178.606 175.900 0.135 0.000 1.137 60 Y CA 1.194 59.374 58.100 0.134 0.000 1.163 60 Y CB -0.100 38.449 38.460 0.148 0.000 0.988 60 Y HN 0.087 nan 8.280 nan 0.000 0.518 61 L N -0.448 120.911 121.223 0.227 0.000 2.027 61 L HA -0.241 4.099 4.340 0.001 0.000 0.206 61 L C 2.968 179.843 176.870 0.008 0.000 1.074 61 L CA 1.559 56.471 54.840 0.120 0.000 0.745 61 L CB -1.113 41.035 42.059 0.149 0.000 0.898 61 L HN 0.184 nan 8.230 nan 0.000 0.433 62 R N -0.364 120.153 120.500 0.029 0.000 2.096 62 R HA -0.266 4.075 4.340 0.001 0.000 0.240 62 R C 2.092 178.367 176.300 -0.043 0.000 1.139 62 R CA 2.162 58.259 56.100 -0.005 0.000 0.952 62 R CB -2.206 28.107 30.300 0.022 0.000 0.854 62 R HN 0.614 nan 8.270 nan 0.000 0.436 63 H N -0.114 118.862 119.070 -0.157 0.000 2.319 63 H HA -0.012 4.545 4.556 0.001 0.000 0.299 63 H C 2.300 177.449 175.328 -0.298 0.000 1.092 63 H CA 1.868 57.779 56.048 -0.229 0.000 1.302 63 H CB -0.110 29.485 29.762 -0.280 0.000 1.373 63 H HN 0.425 nan 8.280 nan 0.000 0.497 64 I N 0.808 121.091 120.570 -0.478 0.000 2.145 64 I HA -0.348 3.823 4.170 0.001 0.000 0.244 64 I C 2.622 178.422 176.117 -0.530 0.000 1.075 64 I CA 1.449 62.457 61.300 -0.486 0.000 1.332 64 I CB -0.206 37.648 38.000 -0.242 0.000 1.033 64 I HN 0.330 nan 8.210 nan 0.000 0.410 65 I N 0.127 120.464 120.570 -0.389 0.000 2.202 65 I HA -0.280 3.891 4.170 0.001 0.000 0.242 65 I C 2.087 177.954 176.117 -0.417 0.000 1.091 65 I CA 1.232 62.285 61.300 -0.412 0.000 1.368 65 I CB -0.598 37.313 38.000 -0.147 0.000 1.058 65 I HN 0.231 nan 8.210 nan 0.000 0.410 66 D N 0.498 120.713 120.400 -0.309 0.000 2.133 66 D HA -0.184 4.457 4.640 0.001 0.000 0.195 66 D C 2.038 178.133 176.300 -0.341 0.000 0.997 66 D CA 1.233 55.084 54.000 -0.247 0.000 0.840 66 D CB -0.274 40.437 40.800 -0.149 0.000 0.947 66 D HN 0.192 nan 8.370 nan 0.000 0.452 67 V N -0.368 119.217 119.914 -0.549 0.000 3.541 67 V HA 0.196 4.317 4.120 0.001 0.000 0.267 67 V C 1.111 176.737 176.094 -0.780 0.000 1.213 67 V CA 1.207 63.117 62.300 -0.651 0.000 1.149 67 V CB -0.307 31.015 31.823 -0.835 0.000 0.822 67 V HN 0.411 nan 8.190 nan 0.000 0.462 68 G N 0.547 108.850 108.800 -0.828 0.000 2.198 68 G HA2 -0.289 3.671 3.960 0.001 0.000 0.257 68 G HA3 -0.289 3.671 3.960 0.001 0.000 0.257 68 G C 0.009 174.413 174.900 -0.828 0.000 1.042 68 G CA 0.483 44.989 45.100 -0.989 0.000 0.791 68 G HN 0.736 nan 8.290 nan 0.000 0.502 69 H N -0.556 118.140 119.070 -0.624 0.000 2.799 69 H HA 0.389 4.946 4.556 0.001 0.000 0.225 69 H C 1.310 176.474 175.328 -0.272 0.000 1.904 69 H CA -0.662 55.184 56.048 -0.337 0.000 1.344 69 H CB -0.170 29.453 29.762 -0.232 0.000 1.744 69 H HN 0.416 nan 8.280 nan 0.000 0.542 70 F N 0.374 120.353 119.950 0.048 0.000 2.325 70 F HA -0.207 4.321 4.527 0.001 0.000 0.299 70 F C 2.633 178.435 175.800 0.004 0.000 1.090 70 F CA 0.685 58.694 58.000 0.015 0.000 1.392 70 F CB 0.140 39.139 39.000 -0.003 0.000 1.053 70 F HN 0.455 nan 8.300 nan 0.000 0.521 71 S N -0.248 115.540 115.700 0.146 0.000 2.419 71 S HA -0.145 4.325 4.470 0.001 0.000 0.233 71 S C 1.921 176.528 174.600 0.012 0.000 1.016 71 S CA 1.258 59.479 58.200 0.036 0.000 0.974 71 S CB -1.109 62.091 63.200 -0.000 0.000 0.786 71 S HN 0.176 nan 8.310 nan 0.000 0.492 72 V N 2.137 122.100 119.914 0.081 0.000 2.594 72 V HA -0.074 4.046 4.120 0.001 0.000 0.253 72 V C 2.368 178.573 176.094 0.185 0.000 1.069 72 V CA 1.464 63.861 62.300 0.163 0.000 1.082 72 V CB -0.939 30.979 31.823 0.159 0.000 0.680 72 V HN 0.520 nan 8.190 nan 0.000 0.469 73 L N -0.190 121.123 121.223 0.151 0.000 2.362 73 L HA -0.114 4.226 4.340 0.001 0.000 0.219 73 L C 2.294 179.210 176.870 0.076 0.000 1.134 73 L CA 1.098 56.052 54.840 0.190 0.000 0.807 73 L CB -0.602 41.614 42.059 0.263 0.000 0.927 73 L HN 0.424 nan 8.230 nan 0.000 0.447 74 E N -0.999 119.165 120.200 -0.060 0.000 2.418 74 E HA -0.132 4.219 4.350 0.001 0.000 0.197 74 E C 1.725 178.188 176.600 -0.227 0.000 1.026 74 E CA 0.288 56.585 56.400 -0.171 0.000 0.862 74 E CB 0.038 29.585 29.700 -0.256 0.000 0.799 74 E HN 0.568 nan 8.360 nan 0.000 0.518 75 H N 0.190 119.226 119.070 -0.055 0.000 2.495 75 H HA 0.141 4.697 4.556 0.001 0.000 0.287 75 H C 0.678 175.930 175.328 -0.126 0.000 1.033 75 H CA 0.803 56.815 56.048 -0.060 0.000 1.307 75 H CB 0.187 29.940 29.762 -0.015 0.000 1.401 75 H HN 0.059 nan 8.280 nan 0.000 0.555 76 A N 1.272 123.983 122.820 -0.181 0.000 2.324 76 A HA 0.532 4.853 4.320 0.001 0.000 0.330 76 A C 0.094 177.397 177.584 -0.469 0.000 1.165 76 A CA -0.270 51.508 52.037 -0.431 0.000 0.813 76 A CB 1.035 19.509 19.000 -0.877 0.000 1.197 76 A HN 0.290 nan 8.150 nan 0.000 0.484 77 S N -0.006 115.569 115.700 -0.208 0.000 2.627 77 S HA 0.844 5.314 4.470 0.001 0.000 0.283 77 S C -1.069 173.623 174.600 0.154 0.000 1.127 77 S CA -0.677 57.550 58.200 0.046 0.000 0.863 77 S CB 1.577 64.804 63.200 0.046 0.000 1.121 77 S HN 1.094 nan 8.310 nan 0.000 0.479 78 V N 1.130 121.213 119.914 0.283 0.000 2.808 78 V HA 0.677 4.797 4.120 0.001 0.000 0.308 78 V C -0.740 175.419 176.094 0.109 0.000 1.099 78 V CA -0.579 61.772 62.300 0.085 0.000 0.920 78 V CB 2.281 34.035 31.823 -0.115 0.000 1.014 78 V HN 1.037 nan 8.190 nan 0.000 0.425 79 S N 3.590 119.231 115.700 -0.098 0.000 2.503 79 S HA 0.844 5.315 4.470 0.001 0.000 0.301 79 S C -1.019 173.451 174.600 -0.218 0.000 1.087 79 S CA -0.406 57.793 58.200 -0.000 0.000 1.042 79 S CB 1.339 64.573 63.200 0.058 0.000 1.043 79 S HN 0.456 nan 8.310 nan 0.000 0.489 80 F N 1.365 121.444 119.950 0.216 0.000 2.561 80 F HA 0.469 4.996 4.527 0.001 0.000 0.321 80 F C -0.619 175.319 175.800 0.229 0.000 1.065 80 F CA -1.002 57.092 58.000 0.158 0.000 0.934 80 F CB 1.234 40.291 39.000 0.094 0.000 1.215 80 F HN 0.535 nan 8.300 nan 0.000 0.471 81 Y N 3.757 124.217 120.300 0.268 0.000 2.331 81 Y HA 0.672 5.223 4.550 0.001 0.000 0.338 81 Y C -1.031 174.956 175.900 0.145 0.000 0.976 81 Y CA -1.649 56.554 58.100 0.171 0.000 1.137 81 Y CB 0.646 39.175 38.460 0.115 0.000 1.172 81 Y HN 0.401 nan 8.280 nan 0.000 0.478 82 I N 6.695 127.155 120.570 -0.184 0.000 2.389 82 I HA 0.392 4.562 4.170 0.001 0.000 0.288 82 I C -0.146 175.734 176.117 -0.394 0.000 0.999 82 I CA -0.523 60.651 61.300 -0.211 0.000 1.129 82 I CB 1.840 39.800 38.000 -0.066 0.000 1.288 82 I HN 0.677 nan 8.210 nan 0.000 0.444 83 T N 0.880 115.223 114.554 -0.351 0.000 2.926 83 T HA 0.671 5.022 4.350 0.001 0.000 0.289 83 T C 0.691 175.303 174.700 -0.146 0.000 1.054 83 T CA -0.250 61.683 62.100 -0.279 0.000 1.015 83 T CB 1.757 70.451 68.868 -0.290 0.000 1.167 83 T HN 1.019 nan 8.240 nan 0.000 0.526 84 G N 0.435 109.174 108.800 -0.102 0.000 2.246 84 G HA2 -0.179 3.782 3.960 0.001 0.000 0.273 84 G HA3 -0.179 3.782 3.960 0.001 0.000 0.273 84 G C -0.200 174.664 174.900 -0.060 0.000 1.055 84 G CA 0.355 45.414 45.100 -0.068 0.000 0.851 84 G HN 1.164 nan 8.290 nan 0.000 0.500 85 I N 0.475 121.009 120.570 -0.060 0.000 2.569 85 I HA 0.702 4.872 4.170 0.001 0.000 0.296 85 I C 0.691 176.789 176.117 -0.033 0.000 1.028 85 I CA -0.463 60.811 61.300 -0.043 0.000 1.082 85 I CB 1.822 39.797 38.000 -0.042 0.000 1.264 85 I HN 0.355 nan 8.210 nan 0.000 0.429 86 S N 6.570 122.257 115.700 -0.022 0.000 2.652 86 S HA 0.412 4.882 4.470 0.001 0.000 0.270 86 S C 1.070 175.664 174.600 -0.009 0.000 1.243 86 S CA -0.691 57.499 58.200 -0.017 0.000 0.999 86 S CB 1.629 64.821 63.200 -0.014 0.000 0.973 86 S HN 0.721 nan 8.310 nan 0.000 0.544 87 R N 1.128 121.625 120.500 -0.005 0.000 2.120 87 R HA -0.071 4.270 4.340 0.001 0.000 0.234 87 R C 2.624 178.949 176.300 0.042 0.000 1.123 87 R CA 1.638 57.743 56.100 0.009 0.000 0.975 87 R CB -1.446 28.859 30.300 0.008 0.000 0.866 87 R HN 0.925 nan 8.270 nan 0.000 0.446 88 S N -0.161 115.557 115.700 0.030 0.000 2.383 88 S HA -0.164 4.307 4.470 0.001 0.000 0.227 88 S C 2.396 177.021 174.600 0.042 0.000 1.026 88 S CA 1.177 59.397 58.200 0.033 0.000 0.981 88 S CB -0.819 62.381 63.200 -0.001 0.000 0.818 88 S HN 0.434 nan 8.310 nan 0.000 0.472 89 C N 2.907 122.223 119.300 0.026 0.000 2.466 89 C HA -0.028 4.433 4.460 0.001 0.000 0.278 89 C C 3.253 178.263 174.990 0.033 0.000 1.288 89 C CA 1.583 60.619 59.018 0.029 0.000 1.722 89 C CB -1.675 26.075 27.740 0.016 0.000 2.017 89 C HN 0.816 nan 8.230 nan 0.000 0.488 90 T N -2.397 112.162 114.554 0.008 0.000 2.867 90 T HA -0.220 4.130 4.350 0.001 0.000 0.268 90 T C 1.843 176.516 174.700 -0.045 0.000 1.057 90 T CA 1.801 63.874 62.100 -0.045 0.000 1.136 90 T CB -0.876 67.946 68.868 -0.078 0.000 0.874 90 T HN 0.690 nan 8.240 nan 0.000 0.466 91 H N 1.778 120.806 119.070 -0.070 0.000 2.456 91 H HA 0.049 4.605 4.556 0.001 0.000 0.296 91 H C 2.014 177.305 175.328 -0.062 0.000 1.079 91 H CA 1.589 57.596 56.048 -0.068 0.000 1.322 91 H CB 0.001 29.735 29.762 -0.047 0.000 1.388 91 H HN 0.657 nan 8.280 nan 0.000 0.538 92 E N -0.374 119.903 120.200 0.129 0.000 2.042 92 E HA -0.101 4.250 4.350 0.001 0.000 0.189 92 E C 2.291 178.933 176.600 0.071 0.000 0.974 92 E CA 0.481 56.929 56.400 0.079 0.000 0.806 92 E CB -0.082 29.658 29.700 0.067 0.000 0.769 92 E HN 0.163 nan 8.360 nan 0.000 0.451 93 L N 2.132 123.404 121.223 0.082 0.000 2.021 93 L HA -0.196 4.145 4.340 0.001 0.000 0.215 93 L C 2.256 179.129 176.870 0.005 0.000 1.074 93 L CA 1.734 56.642 54.840 0.113 0.000 0.760 93 L CB -0.536 41.515 42.059 -0.014 0.000 0.889 93 L HN 0.255 nan 8.230 nan 0.000 0.433 94 I N -3.802 116.631 120.570 -0.228 0.000 3.444 94 I HA -0.052 4.118 4.170 0.001 0.000 0.287 94 I C 1.827 177.894 176.117 -0.084 0.000 1.302 94 I CA 0.453 61.507 61.300 -0.410 0.000 1.368 94 I CB -0.513 37.109 38.000 -0.630 0.000 1.048 94 I HN 0.107 nan 8.210 nan 0.000 0.487 95 R N 0.926 121.391 120.500 -0.057 0.000 2.285 95 R HA 0.011 4.352 4.340 0.001 0.000 0.213 95 R C 0.191 176.445 176.300 -0.076 0.000 1.068 95 R CA 0.479 56.536 56.100 -0.071 0.000 1.004 95 R CB -0.883 29.346 30.300 -0.118 0.000 0.873 95 R HN 0.556 nan 8.270 nan 0.000 0.467 96 H N 1.036 120.233 119.070 0.212 0.000 3.015 96 H HA 0.141 4.697 4.556 0.001 0.000 0.268 96 H C 0.932 176.486 175.328 0.378 0.000 1.113 96 H CA 0.126 56.378 56.048 0.340 0.000 1.479 96 H CB 0.641 30.631 29.762 0.380 0.000 1.493 96 H HN -0.044 nan 8.280 nan 0.000 0.486 97 R N 1.247 121.925 120.500 0.296 0.000 2.276 97 R HA 0.013 4.353 4.340 0.001 0.000 0.196 97 R C 0.492 176.741 176.300 -0.085 0.000 0.961 97 R CA 0.311 56.463 56.100 0.087 0.000 1.024 97 R CB 0.438 30.699 30.300 -0.064 0.000 0.940 97 R HN 0.565 nan 8.270 nan 0.000 0.480 98 H N -0.474 118.647 119.070 0.084 0.000 2.568 98 H HA 0.161 4.718 4.556 0.001 0.000 0.302 98 H C -0.643 174.387 175.328 -0.496 0.000 1.065 98 H CA 0.171 56.115 56.048 -0.174 0.000 1.140 98 H CB -0.045 29.580 29.762 -0.230 0.000 1.474 98 H HN -0.025 nan 8.280 nan 0.000 0.545 99 F N -0.260 119.572 119.950 -0.196 0.000 2.575 99 F HA 0.383 4.911 4.527 0.001 0.000 0.330 99 F C 0.618 176.044 175.800 -0.623 0.000 1.056 99 F CA -0.786 56.919 58.000 -0.492 0.000 0.964 99 F CB 1.631 40.194 39.000 -0.728 0.000 1.258 99 F HN -0.270 nan 8.300 nan 0.000 0.484 100 S N 0.221 115.660 115.700 -0.435 0.000 2.503 100 S HA 0.670 5.140 4.470 0.001 0.000 0.301 100 S C -1.615 172.697 174.600 -0.479 0.000 1.087 100 S CA -0.632 57.347 58.200 -0.369 0.000 1.042 100 S CB 0.933 64.050 63.200 -0.138 0.000 1.043 100 S HN 0.409 nan 8.310 nan 0.000 0.489 101 Y N 0.306 120.650 120.300 0.074 0.000 2.462 101 Y HA 0.568 5.119 4.550 0.001 0.000 0.346 101 Y C 0.152 176.091 175.900 0.065 0.000 0.976 101 Y CA -0.857 57.285 58.100 0.069 0.000 1.044 101 Y CB 2.135 40.621 38.460 0.044 0.000 1.230 101 Y HN 0.497 nan 8.280 nan 0.000 0.455 102 S N 2.411 118.259 115.700 0.246 0.000 2.707 102 S HA 0.343 4.813 4.470 0.001 0.000 0.303 102 S C -1.257 173.450 174.600 0.177 0.000 1.132 102 S CA -0.850 57.454 58.200 0.174 0.000 1.046 102 S CB 1.474 64.748 63.200 0.124 0.000 1.004 102 S HN 0.630 nan 8.310 nan 0.000 0.483 103 Q N 2.768 122.652 119.800 0.140 0.000 2.365 103 Q HA 0.549 4.889 4.340 0.001 0.000 0.269 103 Q C -0.806 175.259 176.000 0.109 0.000 1.061 103 Q CA -0.903 54.968 55.803 0.114 0.000 0.816 103 Q CB 1.478 30.250 28.738 0.056 0.000 1.325 103 Q HN 0.747 nan 8.270 nan 0.000 0.446 104 L N 2.711 124.000 121.223 0.110 0.000 2.678 104 L HA -0.021 4.319 4.340 0.001 0.000 0.285 104 L C -0.467 176.455 176.870 0.087 0.000 1.233 104 L CA 0.597 55.498 54.840 0.102 0.000 0.920 104 L CB 0.624 42.733 42.059 0.083 0.000 1.176 104 L HN 0.605 nan 8.230 nan 0.000 0.495 105 S N 3.916 119.689 115.700 0.122 0.000 2.438 105 S HA 0.249 4.719 4.470 0.001 0.000 0.293 105 S C 0.637 175.280 174.600 0.073 0.000 1.141 105 S CA -0.620 57.650 58.200 0.117 0.000 1.080 105 S CB 1.526 64.886 63.200 0.266 0.000 0.978 105 S HN 0.850 nan 8.310 nan 0.000 0.479 106 Q N 3.342 123.154 119.800 0.020 0.000 2.369 106 Q HA 0.027 4.368 4.340 0.001 0.000 0.206 106 Q C 1.876 177.871 176.000 -0.009 0.000 0.963 106 Q CA 0.807 56.621 55.803 0.019 0.000 0.894 106 Q CB 0.086 28.833 28.738 0.015 0.000 0.965 106 Q HN 0.677 nan 8.270 nan 0.000 0.475 107 R N -0.560 119.864 120.500 -0.127 0.000 2.115 107 R HA -0.109 4.232 4.340 0.001 0.000 0.230 107 R C 1.056 177.177 176.300 -0.299 0.000 1.111 107 R CA 1.206 57.129 56.100 -0.296 0.000 0.976 107 R CB 0.104 30.055 30.300 -0.582 0.000 0.870 107 R HN 0.307 nan 8.270 nan 0.000 0.445 108 Y N -0.968 119.361 120.300 0.049 0.000 2.507 108 Y HA 0.194 4.744 4.550 0.001 0.000 0.263 108 Y C 0.539 176.470 175.900 0.052 0.000 1.093 108 Y CA -0.272 57.855 58.100 0.045 0.000 1.285 108 Y CB 0.750 39.231 38.460 0.035 0.000 1.115 108 Y HN -0.287 nan 8.280 nan 0.000 0.533 109 V N 2.849 122.871 119.914 0.179 0.000 2.398 109 V HA 0.344 4.465 4.120 0.001 0.000 0.286 109 V C -2.357 173.804 176.094 0.112 0.000 1.026 109 V CA -2.461 59.917 62.300 0.131 0.000 0.868 109 V CB 1.337 33.224 31.823 0.106 0.000 0.982 109 V HN -0.107 nan 8.190 nan 0.000 0.443 110 P HA 0.155 nan 4.420 nan 0.000 0.267 110 P C 0.212 177.550 177.300 0.063 0.000 1.205 110 P CA 0.126 63.309 63.100 0.138 0.000 0.765 110 P CB 0.567 32.340 31.700 0.123 0.000 0.828 111 E N 2.178 122.370 120.200 -0.013 0.000 2.624 111 E HA 0.021 4.372 4.350 0.001 0.000 0.210 111 E C 1.759 178.175 176.600 -0.307 0.000 0.997 111 E CA -0.142 56.112 56.400 -0.243 0.000 0.999 111 E CB 0.151 29.582 29.700 -0.448 0.000 1.040 111 E HN 0.350 nan 8.360 nan 0.000 0.469 112 K N 1.157 121.516 120.400 -0.069 0.000 2.113 112 K HA -0.171 4.150 4.320 0.001 0.000 0.208 112 K C 1.122 177.705 176.600 -0.028 0.000 1.047 112 K CA 1.896 58.196 56.287 0.022 0.000 0.928 112 K CB -0.467 32.106 32.500 0.122 0.000 0.716 112 K HN -0.042 nan 8.250 nan 0.000 0.446 113 D N -0.126 120.256 120.400 -0.031 0.000 2.643 113 D HA 0.133 4.774 4.640 0.001 0.000 0.244 113 D C -0.319 175.956 176.300 -0.042 0.000 1.257 113 D CA 0.183 54.168 54.000 -0.024 0.000 0.831 113 D CB 0.420 41.219 40.800 -0.002 0.000 1.043 113 D HN 0.502 nan 8.370 nan 0.000 0.488 114 S N -0.098 115.554 115.700 -0.080 0.000 2.562 114 S HA 0.294 4.764 4.470 0.001 0.000 0.281 114 S C 0.663 175.229 174.600 -0.057 0.000 1.333 114 S CA -0.732 57.422 58.200 -0.078 0.000 1.052 114 S CB 1.433 64.559 63.200 -0.123 0.000 0.884 114 S HN 0.091 nan 8.310 nan 0.000 0.506 115 R N 0.867 121.342 120.500 -0.042 0.000 2.577 115 R HA 0.633 4.973 4.340 0.001 0.000 0.269 115 R C -0.653 175.623 176.300 -0.039 0.000 1.084 115 R CA -0.799 55.281 56.100 -0.034 0.000 1.163 115 R CB 0.437 30.722 30.300 -0.025 0.000 1.100 115 R HN 0.480 nan 8.270 nan 0.000 0.547 116 V N 1.133 121.027 119.914 -0.033 0.000 2.864 116 V HA 0.309 4.430 4.120 0.001 0.000 0.314 116 V C -0.404 175.673 176.094 -0.028 0.000 1.073 116 V CA -0.880 61.401 62.300 -0.033 0.000 0.956 116 V CB 2.362 34.165 31.823 -0.033 0.000 1.023 116 V HN 0.410 nan 8.190 nan 0.000 0.435 117 V N 3.719 123.617 119.914 -0.027 0.000 2.370 117 V HA 0.324 4.445 4.120 0.001 0.000 0.279 117 V C -0.060 176.021 176.094 -0.022 0.000 1.029 117 V CA -0.612 61.672 62.300 -0.025 0.000 0.870 117 V CB 1.650 33.457 31.823 -0.027 0.000 0.984 117 V HN 0.610 nan 8.190 nan 0.000 0.451 118 V N 7.834 127.737 119.914 -0.019 0.000 2.479 118 V HA 0.166 4.286 4.120 0.001 0.000 0.281 118 V C -2.003 174.081 176.094 -0.016 0.000 1.031 118 V CA -1.473 60.818 62.300 -0.016 0.000 1.038 118 V CB 0.608 32.423 31.823 -0.012 0.000 0.981 118 V HN 0.756 nan 8.190 nan 0.000 0.478 119 P HA 0.096 nan 4.420 nan 0.000 0.261 119 P C -2.009 175.282 177.300 -0.015 0.000 1.183 119 P CA -0.884 62.207 63.100 -0.016 0.000 0.761 119 P CB 0.104 31.796 31.700 -0.014 0.000 0.785 120 P HA -0.191 nan 4.420 nan 0.000 0.217 120 P C 1.585 178.876 177.300 -0.016 0.000 1.148 120 P CA 1.819 64.908 63.100 -0.018 0.000 0.828 120 P CB -0.309 31.378 31.700 -0.022 0.000 0.783 121 G N 0.152 108.943 108.800 -0.015 0.000 2.499 121 G HA2 -0.237 3.724 3.960 0.001 0.000 0.221 121 G HA3 -0.237 3.724 3.960 0.001 0.000 0.221 121 G C 1.150 176.044 174.900 -0.010 0.000 1.109 121 G CA 1.108 46.201 45.100 -0.013 0.000 0.749 121 G HN 0.422 nan 8.290 nan 0.000 0.568 122 M N -1.801 117.794 119.600 -0.009 0.000 2.502 122 M HA 0.509 4.989 4.480 0.001 0.000 0.351 122 M C 1.154 177.452 176.300 -0.004 0.000 1.118 122 M CA -0.031 55.266 55.300 -0.005 0.000 0.952 122 M CB 0.630 33.228 32.600 -0.003 0.000 1.424 122 M HN -0.043 nan 8.290 nan 0.000 0.529 123 E N 1.905 122.101 120.200 -0.007 0.000 2.118 123 E HA -0.164 4.187 4.350 0.001 0.000 0.195 123 E C 0.554 177.151 176.600 -0.004 0.000 0.992 123 E CA 1.498 57.894 56.400 -0.007 0.000 0.804 123 E CB 0.177 29.870 29.700 -0.011 0.000 0.741 123 E HN 0.656 nan 8.360 nan 0.000 0.458 124 D N 0.162 120.559 120.400 -0.004 0.000 2.349 124 D HA -0.018 4.623 4.640 0.001 0.000 0.214 124 D C -0.035 176.265 176.300 -0.000 0.000 1.063 124 D CA 0.246 54.244 54.000 -0.003 0.000 0.847 124 D CB 0.220 41.017 40.800 -0.006 0.000 0.933 124 D HN -0.014 nan 8.370 nan 0.000 0.513 125 D N 0.810 121.212 120.400 0.002 0.000 2.443 125 D HA 0.308 4.949 4.640 0.001 0.000 0.221 125 D C 1.014 177.323 176.300 0.014 0.000 1.097 125 D CA -0.388 53.616 54.000 0.006 0.000 0.865 125 D CB 1.426 42.229 40.800 0.005 0.000 1.034 125 D HN -0.092 nan 8.370 nan 0.000 0.511 126 A N 3.706 126.534 122.820 0.013 0.000 1.933 126 A HA -0.215 4.106 4.320 0.001 0.000 0.218 126 A C 1.822 179.432 177.584 0.044 0.000 1.175 126 A CA 1.586 53.636 52.037 0.021 0.000 0.628 126 A CB -0.192 18.810 19.000 0.003 0.000 0.814 126 A HN 0.583 nan 8.150 nan 0.000 0.444 127 D N -0.030 120.391 120.400 0.034 0.000 2.092 127 D HA -0.145 4.496 4.640 0.001 0.000 0.193 127 D C 1.854 178.200 176.300 0.078 0.000 0.994 127 D CA 1.530 55.563 54.000 0.055 0.000 0.828 127 D CB -0.238 40.580 40.800 0.031 0.000 0.963 127 D HN 0.413 nan 8.370 nan 0.000 0.450 128 L N -0.259 120.990 121.223 0.044 0.000 2.046 128 L HA -0.085 4.256 4.340 0.001 0.000 0.208 128 L C 2.797 179.685 176.870 0.030 0.000 1.077 128 L CA 1.006 55.864 54.840 0.030 0.000 0.747 128 L CB -0.385 41.682 42.059 0.014 0.000 0.896 128 L HN 0.024 nan 8.230 nan 0.000 0.432 129 R N -1.109 119.414 120.500 0.038 0.000 2.091 129 R HA -0.219 4.121 4.340 0.001 0.000 0.238 129 R C 2.395 178.727 176.300 0.052 0.000 1.136 129 R CA 1.560 57.681 56.100 0.035 0.000 0.959 129 R CB -0.657 29.665 30.300 0.036 0.000 0.856 129 R HN 0.471 nan 8.270 nan 0.000 0.437 130 H N 0.807 119.872 119.070 -0.007 0.000 2.353 130 H HA -0.083 4.473 4.556 0.001 0.000 0.300 130 H C 2.062 177.387 175.328 -0.006 0.000 1.090 130 H CA 1.668 57.713 56.048 -0.006 0.000 1.327 130 H CB 0.071 29.830 29.762 -0.005 0.000 1.383 130 H HN 0.147 nan 8.280 nan 0.000 0.508 131 I N 0.437 120.963 120.570 -0.073 0.000 2.127 131 I HA -0.301 3.869 4.170 0.001 0.000 0.241 131 I C 2.763 178.808 176.117 -0.120 0.000 1.075 131 I CA 0.873 62.103 61.300 -0.116 0.000 1.334 131 I CB -0.268 37.721 38.000 -0.018 0.000 1.040 131 I HN 0.218 nan 8.210 nan 0.000 0.405 132 L N 0.726 121.908 121.223 -0.069 0.000 1.990 132 L HA -0.261 4.080 4.340 0.001 0.000 0.213 132 L C 2.791 179.616 176.870 -0.075 0.000 1.072 132 L CA 2.760 57.565 54.840 -0.057 0.000 0.755 132 L CB -1.024 41.016 42.059 -0.032 0.000 0.889 132 L HN 0.483 nan 8.230 nan 0.000 0.432 133 T N -2.453 112.050 114.554 -0.084 0.000 2.821 133 T HA -0.206 4.145 4.350 0.001 0.000 0.267 133 T C 1.602 176.237 174.700 -0.107 0.000 1.046 133 T CA 1.172 63.227 62.100 -0.075 0.000 1.139 133 T CB -0.739 68.104 68.868 -0.041 0.000 0.871 133 T HN 0.731 nan 8.240 nan 0.000 0.454 134 E N 1.912 121.994 120.200 -0.197 0.000 2.152 134 E HA 0.070 4.421 4.350 0.001 0.000 0.192 134 E C 2.423 178.957 176.600 -0.110 0.000 0.983 134 E CA 0.811 57.101 56.400 -0.183 0.000 0.818 134 E CB -0.550 28.962 29.700 -0.313 0.000 0.758 134 E HN 0.606 nan 8.360 nan 0.000 0.467 135 A N 1.832 124.590 122.820 -0.103 0.000 1.930 135 A HA 0.047 4.367 4.320 0.001 0.000 0.217 135 A C 2.513 180.069 177.584 -0.046 0.000 1.175 135 A CA 1.597 53.597 52.037 -0.063 0.000 0.627 135 A CB -0.720 18.247 19.000 -0.055 0.000 0.815 135 A HN 0.411 nan 8.150 nan 0.000 0.443 136 A N 0.392 123.182 122.820 -0.050 0.000 1.877 136 A HA -0.208 4.113 4.320 0.001 0.000 0.216 136 A C 1.744 179.307 177.584 -0.035 0.000 1.186 136 A CA 1.923 53.936 52.037 -0.042 0.000 0.620 136 A CB -0.644 18.330 19.000 -0.044 0.000 0.822 136 A HN 0.459 nan 8.150 nan 0.000 0.443 137 D N 0.149 120.528 120.400 -0.037 0.000 2.149 137 D HA -0.071 4.569 4.640 0.001 0.000 0.198 137 D C 2.175 178.468 176.300 -0.012 0.000 0.990 137 D CA 1.512 55.498 54.000 -0.023 0.000 0.839 137 D CB -0.453 40.333 40.800 -0.024 0.000 0.948 137 D HN 0.452 nan 8.370 nan 0.000 0.460 138 A N 1.097 123.906 122.820 -0.017 0.000 1.873 138 A HA 0.002 4.323 4.320 0.001 0.000 0.215 138 A C 2.344 179.933 177.584 0.009 0.000 1.186 138 A CA 2.107 54.141 52.037 -0.006 0.000 0.616 138 A CB -0.756 18.236 19.000 -0.014 0.000 0.823 138 A HN 0.228 nan 8.150 nan 0.000 0.442 139 A N -0.161 122.662 122.820 0.004 0.000 1.883 139 A HA -0.200 4.120 4.320 0.001 0.000 0.217 139 A C 2.256 179.869 177.584 0.048 0.000 1.186 139 A CA 1.643 53.693 52.037 0.022 0.000 0.624 139 A CB -0.513 18.490 19.000 0.004 0.000 0.822 139 A HN 0.534 nan 8.150 nan 0.000 0.444 140 R N -0.763 119.749 120.500 0.019 0.000 2.120 140 R HA -0.069 4.272 4.340 0.001 0.000 0.234 140 R C 2.432 178.794 176.300 0.104 0.000 1.123 140 R CA 1.076 57.194 56.100 0.031 0.000 0.975 140 R CB -0.404 29.881 30.300 -0.025 0.000 0.866 140 R HN 0.541 nan 8.270 nan 0.000 0.446 141 A N 0.332 123.190 122.820 0.064 0.000 1.930 141 A HA -0.118 4.203 4.320 0.001 0.000 0.217 141 A C 2.119 179.743 177.584 0.066 0.000 1.175 141 A CA 1.709 53.782 52.037 0.060 0.000 0.627 141 A CB -0.603 18.416 19.000 0.031 0.000 0.815 141 A HN 0.239 nan 8.150 nan 0.000 0.443 142 T N -1.441 113.152 114.554 0.067 0.000 2.746 142 T HA -0.169 4.181 4.350 0.001 0.000 0.267 142 T C 1.752 176.497 174.700 0.076 0.000 1.039 142 T CA 1.571 63.703 62.100 0.054 0.000 1.142 142 T CB -0.476 68.419 68.868 0.045 0.000 0.866 142 T HN 0.573 nan 8.240 nan 0.000 0.444 143 Y N 2.198 122.493 120.300 -0.009 0.000 2.081 143 Y HA -0.239 4.311 4.550 0.001 0.000 0.280 143 Y C 2.697 178.593 175.900 -0.007 0.000 1.163 143 Y CA 1.793 59.889 58.100 -0.006 0.000 1.135 143 Y CB -0.545 37.914 38.460 -0.003 0.000 0.970 143 Y HN 0.100 nan 8.280 nan 0.000 0.498 144 S N -0.053 115.730 115.700 0.138 0.000 2.382 144 S HA -0.238 4.232 4.470 0.001 0.000 0.228 144 S C 1.930 176.500 174.600 -0.050 0.000 1.027 144 S CA 1.383 59.603 58.200 0.033 0.000 0.991 144 S CB -0.420 62.843 63.200 0.104 0.000 0.823 144 S HN 0.635 nan 8.310 nan 0.000 0.469 145 E N 0.930 121.114 120.200 -0.027 0.000 2.077 145 E HA -0.131 4.219 4.350 0.001 0.000 0.193 145 E C 1.998 178.546 176.600 -0.087 0.000 0.989 145 E CA 0.901 57.274 56.400 -0.045 0.000 0.800 145 E CB -0.142 29.545 29.700 -0.022 0.000 0.746 145 E HN 0.424 nan 8.360 nan 0.000 0.452 146 L N 0.430 121.585 121.223 -0.113 0.000 2.046 146 L HA -0.190 4.150 4.340 0.001 0.000 0.208 146 L C 2.635 179.385 176.870 -0.200 0.000 1.077 146 L CA 0.401 55.153 54.840 -0.147 0.000 0.747 146 L CB -0.323 41.650 42.059 -0.143 0.000 0.896 146 L HN 0.267 nan 8.230 nan 0.000 0.432 147 L N 0.012 121.070 121.223 -0.274 0.000 2.012 147 L HA -0.197 4.143 4.340 0.001 0.000 0.210 147 L C 2.662 179.434 176.870 -0.164 0.000 1.073 147 L CA 2.139 56.818 54.840 -0.269 0.000 0.748 147 L CB -0.895 40.952 42.059 -0.354 0.000 0.891 147 L HN 0.187 nan 8.230 nan 0.000 0.431 148 A N -0.817 121.927 122.820 -0.127 0.000 1.858 148 A HA -0.241 4.080 4.320 0.001 0.000 0.216 148 A C 2.306 179.822 177.584 -0.114 0.000 1.190 148 A CA 1.987 53.969 52.037 -0.093 0.000 0.617 148 A CB -0.509 18.452 19.000 -0.065 0.000 0.827 148 A HN 0.476 nan 8.150 nan 0.000 0.443 149 K N -0.586 119.736 120.400 -0.129 0.000 2.148 149 K HA -0.006 4.315 4.320 0.001 0.000 0.204 149 K C 1.881 178.338 176.600 -0.238 0.000 1.050 149 K CA 1.127 57.324 56.287 -0.150 0.000 0.942 149 K CB -0.336 32.086 32.500 -0.130 0.000 0.724 149 K HN 0.459 nan 8.250 nan 0.000 0.446 150 L N 1.055 122.110 121.223 -0.280 0.000 2.072 150 L HA -0.164 4.176 4.340 0.001 0.000 0.205 150 L C 2.255 178.819 176.870 -0.509 0.000 1.079 150 L CA 1.293 55.839 54.840 -0.491 0.000 0.752 150 L CB -0.242 41.612 42.059 -0.342 0.000 0.906 150 L HN 0.199 nan 8.230 nan 0.000 0.436 151 E N 0.020 120.096 120.200 -0.206 0.000 2.077 151 E HA -0.230 4.120 4.350 0.001 0.000 0.193 151 E C 2.293 178.847 176.600 -0.077 0.000 0.989 151 E CA 1.098 57.458 56.400 -0.067 0.000 0.800 151 E CB -0.200 29.487 29.700 -0.023 0.000 0.746 151 E HN 0.500 nan 8.360 nan 0.000 0.452 152 A N 2.055 124.808 122.820 -0.112 0.000 1.892 152 A HA -0.280 4.041 4.320 0.001 0.000 0.218 152 A C 2.107 179.622 177.584 -0.115 0.000 1.188 152 A CA 1.874 53.856 52.037 -0.091 0.000 0.631 152 A CB -0.496 18.449 19.000 -0.092 0.000 0.822 152 A HN 0.081 nan 8.150 nan 0.000 0.447 153 K N -1.672 118.582 120.400 -0.244 0.000 2.147 153 K HA -0.107 4.213 4.320 0.001 0.000 0.205 153 K C 0.616 177.140 176.600 -0.127 0.000 1.049 153 K CA 1.258 57.381 56.287 -0.274 0.000 0.936 153 K CB -0.179 32.026 32.500 -0.492 0.000 0.722 153 K HN 0.426 nan 8.250 nan 0.000 0.446 154 F N 0.214 120.154 119.950 -0.017 0.000 2.660 154 F HA 0.274 4.802 4.527 0.001 0.000 0.302 154 F C 1.393 177.187 175.800 -0.010 0.000 1.103 154 F CA -0.532 57.460 58.000 -0.013 0.000 1.340 154 F CB -0.222 38.769 39.000 -0.015 0.000 1.048 154 F HN -0.042 nan 8.300 nan 0.000 0.551 155 A N 0.394 123.286 122.820 0.121 0.000 2.247 155 A HA -0.067 4.254 4.320 0.001 0.000 0.205 155 A C 1.485 179.107 177.584 0.062 0.000 1.261 155 A CA 1.117 53.197 52.037 0.072 0.000 0.853 155 A CB -1.067 17.950 19.000 0.028 0.000 0.793 155 A HN 0.438 nan 8.150 nan 0.000 0.487 156 D N -1.680 118.769 120.400 0.081 0.000 2.440 156 D HA 0.038 4.679 4.640 0.001 0.000 0.216 156 D C 0.353 176.682 176.300 0.049 0.000 1.150 156 D CA -0.144 53.889 54.000 0.056 0.000 0.832 156 D CB -0.044 40.787 40.800 0.052 0.000 0.992 156 D HN 0.296 nan 8.370 nan 0.000 0.502 157 Q N 1.998 121.834 119.800 0.060 0.000 2.456 157 Q HA 0.284 4.625 4.340 0.001 0.000 0.234 157 Q C -2.019 173.997 176.000 0.027 0.000 1.061 157 Q CA -1.876 53.946 55.803 0.032 0.000 0.896 157 Q CB 1.707 30.459 28.738 0.023 0.000 1.233 157 Q HN -0.128 nan 8.270 nan 0.000 0.506 158 P HA -0.124 nan 4.420 nan 0.000 0.219 158 P C -0.198 177.112 177.300 0.016 0.000 1.146 158 P CA 0.857 63.967 63.100 0.017 0.000 0.808 158 P CB 0.189 31.896 31.700 0.011 0.000 0.779 159 N N 0.214 118.922 118.700 0.012 0.000 2.415 159 N HA 0.152 4.893 4.740 0.001 0.000 0.250 159 N C 1.084 176.607 175.510 0.021 0.000 1.127 159 N CA 0.107 53.165 53.050 0.014 0.000 0.945 159 N CB 0.446 38.937 38.487 0.007 0.000 1.196 159 N HN -0.123 nan 8.380 nan 0.000 0.499 160 A N 4.978 127.814 122.820 0.026 0.000 1.940 160 A HA -0.143 4.178 4.320 0.001 0.000 0.219 160 A C 2.142 179.750 177.584 0.040 0.000 1.176 160 A CA 1.003 53.061 52.037 0.034 0.000 0.631 160 A CB -0.438 18.581 19.000 0.031 0.000 0.814 160 A HN 0.770 nan 8.150 nan 0.000 0.446 161 I N -1.002 119.590 120.570 0.037 0.000 2.127 161 I HA -0.254 3.917 4.170 0.001 0.000 0.241 161 I C 2.415 178.563 176.117 0.053 0.000 1.075 161 I CA 1.445 62.774 61.300 0.048 0.000 1.334 161 I CB -0.257 37.770 38.000 0.043 0.000 1.040 161 I HN 0.414 nan 8.210 nan 0.000 0.405 162 L N 0.966 122.211 121.223 0.036 0.000 2.083 162 L HA -0.210 4.131 4.340 0.001 0.000 0.209 162 L C 2.569 179.440 176.870 0.003 0.000 1.083 162 L CA 1.740 56.590 54.840 0.016 0.000 0.752 162 L CB -0.671 41.384 42.059 -0.006 0.000 0.899 162 L HN 0.101 nan 8.230 nan 0.000 0.433 163 R N -0.538 119.977 120.500 0.025 0.000 2.080 163 R HA -0.170 4.170 4.340 0.001 0.000 0.236 163 R C 2.436 178.804 176.300 0.113 0.000 1.137 163 R CA 1.890 58.031 56.100 0.069 0.000 0.943 163 R CB -0.226 30.127 30.300 0.088 0.000 0.846 163 R HN 0.334 nan 8.270 nan 0.000 0.431 164 R N 0.116 120.666 120.500 0.084 0.000 2.096 164 R HA -0.098 4.242 4.340 0.001 0.000 0.235 164 R C 2.397 178.742 176.300 0.075 0.000 1.127 164 R CA 1.474 57.622 56.100 0.081 0.000 0.968 164 R CB -0.263 30.078 30.300 0.068 0.000 0.861 164 R HN 0.203 nan 8.270 nan 0.000 0.440 165 K N 1.158 121.594 120.400 0.060 0.000 2.097 165 K HA -0.173 4.148 4.320 0.001 0.000 0.205 165 K C 1.986 178.586 176.600 -0.001 0.000 1.050 165 K CA 1.382 57.685 56.287 0.027 0.000 0.938 165 K CB 0.132 32.651 32.500 0.031 0.000 0.718 165 K HN 0.240 nan 8.250 nan 0.000 0.442 166 Q N -0.312 119.482 119.800 -0.009 0.000 2.124 166 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 166 Q C 2.027 178.143 176.000 0.194 0.000 0.977 166 Q CA 1.549 57.318 55.803 -0.056 0.000 0.850 166 Q CB -0.098 28.401 28.738 -0.397 0.000 0.901 166 Q HN 0.353 nan 8.270 nan 0.000 0.429 167 A N 0.951 123.933 122.820 0.269 0.000 1.873 167 A HA -0.178 4.143 4.320 0.001 0.000 0.215 167 A C 2.015 179.628 177.584 0.048 0.000 1.186 167 A CA 1.375 53.537 52.037 0.208 0.000 0.616 167 A CB -0.402 18.662 19.000 0.107 0.000 0.823 167 A HN 0.166 nan 8.150 nan 0.000 0.442 168 R N -0.071 120.446 120.500 0.028 0.000 2.075 168 R HA -0.174 4.167 4.340 0.001 0.000 0.232 168 R C 2.605 178.925 176.300 0.033 0.000 1.126 168 R CA 1.702 57.808 56.100 0.011 0.000 0.963 168 R CB -0.280 30.055 30.300 0.058 0.000 0.858 168 R HN 0.862 nan 8.270 nan 0.000 0.435 169 Q N -0.864 118.944 119.800 0.012 0.000 2.167 169 Q HA -0.065 4.276 4.340 0.001 0.000 0.202 169 Q C 1.742 177.757 176.000 0.026 0.000 0.970 169 Q CA 1.454 57.256 55.803 -0.002 0.000 0.855 169 Q CB -0.087 28.619 28.738 -0.053 0.000 0.911 169 Q HN 0.291 nan 8.270 nan 0.000 0.438 170 A N 1.516 124.363 122.820 0.045 0.000 1.898 170 A HA 0.182 4.502 4.320 0.001 0.000 0.214 170 A C 2.421 180.014 177.584 0.015 0.000 1.183 170 A CA 1.194 53.260 52.037 0.048 0.000 0.622 170 A CB -0.787 18.273 19.000 0.098 0.000 0.824 170 A HN 0.521 nan 8.150 nan 0.000 0.444 171 A N 1.020 123.815 122.820 -0.042 0.000 1.933 171 A HA -0.165 4.155 4.320 0.001 0.000 0.218 171 A C 2.049 179.679 177.584 0.078 0.000 1.175 171 A CA 1.967 53.921 52.037 -0.139 0.000 0.628 171 A CB -0.453 18.235 19.000 -0.520 0.000 0.814 171 A HN 0.619 nan 8.150 nan 0.000 0.444 172 R N 0.371 120.995 120.500 0.206 0.000 2.328 172 R HA 0.265 4.605 4.340 0.001 0.000 0.207 172 R C 1.545 177.935 176.300 0.150 0.000 1.056 172 R CA 1.274 57.556 56.100 0.304 0.000 1.016 172 R CB -1.430 29.010 30.300 0.233 0.000 0.872 172 R HN 0.274 nan 8.270 nan 0.000 0.471 173 A N 1.192 124.072 122.820 0.100 0.000 2.032 173 A HA -0.138 4.182 4.320 0.001 0.000 0.221 173 A C 2.123 179.746 177.584 0.065 0.000 1.165 173 A CA 1.853 53.928 52.037 0.063 0.000 0.645 173 A CB -0.599 18.427 19.000 0.042 0.000 0.807 173 A HN 0.394 nan 8.150 nan 0.000 0.453 174 V N -2.853 117.118 119.914 0.095 0.000 3.608 174 V HA 0.320 4.441 4.120 0.001 0.000 0.269 174 V C 0.773 176.906 176.094 0.066 0.000 1.245 174 V CA -0.172 62.174 62.300 0.077 0.000 1.138 174 V CB -0.936 30.937 31.823 0.084 0.000 0.841 174 V HN 0.320 nan 8.190 nan 0.000 0.451 175 L N 3.220 124.484 121.223 0.069 0.000 2.453 175 L HA 0.333 4.673 4.340 0.001 0.000 0.272 175 L C -1.623 175.244 176.870 -0.004 0.000 1.182 175 L CA -1.322 53.518 54.840 0.000 0.000 0.858 175 L CB 0.240 42.267 42.059 -0.052 0.000 1.120 175 L HN 0.195 nan 8.230 nan 0.000 0.474 176 P HA 0.165 nan 4.420 nan 0.000 0.278 176 P C -0.153 177.139 177.300 -0.014 0.000 1.258 176 P CA -0.609 62.483 63.100 -0.014 0.000 0.811 176 P CB 0.781 32.468 31.700 -0.021 0.000 1.063 177 N N 0.518 119.213 118.700 -0.008 0.000 2.192 177 N HA -0.155 4.585 4.740 0.001 0.000 0.188 177 N C 1.615 177.119 175.510 -0.011 0.000 1.013 177 N CA 1.669 54.716 53.050 -0.005 0.000 0.863 177 N CB -0.745 37.738 38.487 -0.008 0.000 0.990 177 N HN 0.514 nan 8.380 nan 0.000 0.430 178 A N 0.094 122.903 122.820 -0.019 0.000 2.206 178 A HA 0.034 4.355 4.320 0.001 0.000 0.211 178 A C 0.847 178.414 177.584 -0.028 0.000 1.158 178 A CA 0.243 52.266 52.037 -0.022 0.000 0.761 178 A CB -0.483 18.503 19.000 -0.024 0.000 0.801 178 A HN 0.135 nan 8.150 nan 0.000 0.473 179 T N 1.866 116.399 114.554 -0.034 0.000 2.891 179 T HA 0.035 4.386 4.350 0.001 0.000 0.296 179 T C 0.235 174.912 174.700 -0.038 0.000 1.025 179 T CA 0.189 62.262 62.100 -0.045 0.000 1.149 179 T CB 0.269 69.103 68.868 -0.057 0.000 1.007 179 T HN 0.546 nan 8.240 nan 0.000 0.528 180 E N 1.485 121.661 120.200 -0.040 0.000 2.398 180 E HA 0.188 4.538 4.350 0.001 0.000 0.263 180 E C 0.103 176.684 176.600 -0.032 0.000 1.046 180 E CA 0.041 56.420 56.400 -0.036 0.000 0.908 180 E CB 0.704 30.382 29.700 -0.036 0.000 0.963 180 E HN 0.627 nan 8.360 nan 0.000 0.431 181 T N 2.755 117.290 114.554 -0.031 0.000 2.864 181 T HA 0.627 4.977 4.350 0.001 0.000 0.289 181 T C -1.254 173.426 174.700 -0.033 0.000 1.082 181 T CA -0.673 61.415 62.100 -0.020 0.000 1.009 181 T CB 0.973 69.831 68.868 -0.016 0.000 1.234 181 T HN 0.497 nan 8.240 nan 0.000 0.526 182 R N 0.958 121.453 120.500 -0.008 0.000 2.651 182 R HA 0.781 5.121 4.340 0.001 0.000 0.278 182 R C -1.408 174.928 176.300 0.061 0.000 1.010 182 R CA -0.794 55.282 56.100 -0.039 0.000 0.896 182 R CB 2.241 32.541 30.300 0.000 0.000 1.211 182 R HN 0.628 nan 8.270 nan 0.000 0.456 183 I N 1.562 122.166 120.570 0.056 0.000 2.722 183 I HA 0.262 4.432 4.170 0.001 0.000 0.292 183 I C -1.360 174.927 176.117 0.283 0.000 1.267 183 I CA -0.961 60.441 61.300 0.170 0.000 1.036 183 I CB 2.272 40.332 38.000 0.101 0.000 1.281 183 I HN 0.321 nan 8.210 nan 0.000 0.423 184 V N 7.476 127.591 119.914 0.334 0.000 2.432 184 V HA 0.408 4.528 4.120 0.001 0.000 0.275 184 V C -0.297 175.972 176.094 0.291 0.000 1.043 184 V CA -0.381 62.116 62.300 0.328 0.000 0.925 184 V CB 1.375 33.341 31.823 0.238 0.000 0.985 184 V HN 0.416 nan 8.190 nan 0.000 0.466 185 V N 4.190 124.293 119.914 0.316 0.000 2.487 185 V HA 0.528 4.649 4.120 0.001 0.000 0.298 185 V C 0.061 176.346 176.094 0.318 0.000 1.028 185 V CA -0.351 62.110 62.300 0.268 0.000 0.860 185 V CB 2.089 34.084 31.823 0.287 0.000 0.991 185 V HN 0.901 nan 8.190 nan 0.000 0.427 186 T N 3.355 118.003 114.554 0.157 0.000 2.824 186 T HA 0.793 5.144 4.350 0.001 0.000 0.282 186 T C 0.147 174.901 174.700 0.091 0.000 0.993 186 T CA -0.456 61.757 62.100 0.188 0.000 0.967 186 T CB 1.737 70.650 68.868 0.074 0.000 0.960 186 T HN 1.055 nan 8.240 nan 0.000 0.441 187 G N 2.188 111.072 108.800 0.139 0.000 2.696 187 G HA2 0.562 4.522 3.960 0.001 0.000 0.295 187 G HA3 0.562 4.522 3.960 0.001 0.000 0.295 187 G C -0.773 174.105 174.900 -0.036 0.000 1.398 187 G CA -1.070 43.788 45.100 -0.402 0.000 0.920 187 G HN 0.753 nan 8.290 nan 0.000 0.492 188 N N -0.821 117.771 118.700 -0.180 0.000 2.347 188 N HA 0.180 4.921 4.740 0.001 0.000 0.253 188 N C 0.661 176.366 175.510 0.325 0.000 1.274 188 N CA -0.503 52.569 53.050 0.036 0.000 0.941 188 N CB 0.648 39.081 38.487 -0.091 0.000 1.200 188 N HN 0.364 nan 8.380 nan 0.000 0.514 189 Y N -1.016 119.464 120.300 0.301 0.000 2.224 189 Y HA -0.012 4.539 4.550 0.001 0.000 0.289 189 Y C 2.511 178.593 175.900 0.303 0.000 1.146 189 Y CA 0.915 59.277 58.100 0.438 0.000 1.182 189 Y CB -0.660 37.968 38.460 0.279 0.000 0.983 189 Y HN 0.640 nan 8.280 nan 0.000 0.524 190 R N 0.241 120.912 120.500 0.284 0.000 2.081 190 R HA -0.136 4.205 4.340 0.001 0.000 0.235 190 R C 2.366 178.735 176.300 0.116 0.000 1.131 190 R CA 1.236 57.429 56.100 0.156 0.000 0.960 190 R CB -0.294 30.034 30.300 0.046 0.000 0.856 190 R HN 0.250 nan 8.270 nan 0.000 0.436 191 A N 0.182 122.976 122.820 -0.043 0.000 1.902 191 A HA -0.182 4.139 4.320 0.001 0.000 0.217 191 A C 1.894 179.544 177.584 0.111 0.000 1.181 191 A CA 1.323 53.205 52.037 -0.259 0.000 0.623 191 A CB -1.008 17.374 19.000 -1.031 0.000 0.818 191 A HN 0.579 nan 8.150 nan 0.000 0.443 192 W N -0.301 121.229 121.300 0.383 0.000 2.355 192 W HA -0.144 4.517 4.660 0.001 0.000 0.309 192 W C 2.689 179.543 176.519 0.558 0.000 1.206 192 W CA 1.368 59.084 57.345 0.618 0.000 1.284 192 W CB -0.217 29.615 29.460 0.620 0.000 1.145 192 W HN 0.234 nan 8.180 nan 0.000 0.502 193 R N -0.835 120.109 120.500 0.740 0.000 2.096 193 R HA -0.249 4.091 4.340 0.001 0.000 0.240 193 R C 1.926 178.490 176.300 0.440 0.000 1.139 193 R CA 2.045 58.498 56.100 0.587 0.000 0.952 193 R CB -0.964 29.578 30.300 0.403 0.000 0.854 193 R HN 0.300 nan 8.270 nan 0.000 0.436 194 H N -0.019 119.215 119.070 0.273 0.000 2.353 194 H HA -0.157 4.399 4.556 0.001 0.000 0.300 194 H C 1.762 177.223 175.328 0.221 0.000 1.090 194 H CA 1.833 58.001 56.048 0.200 0.000 1.327 194 H CB -0.290 29.562 29.762 0.150 0.000 1.383 194 H HN 0.171 nan 8.280 nan 0.000 0.508 195 F N 0.643 120.637 119.950 0.073 0.000 2.091 195 F HA -0.197 4.331 4.527 0.001 0.000 0.299 195 F C 2.132 177.867 175.800 -0.108 0.000 1.103 195 F CA 1.868 59.767 58.000 -0.167 0.000 1.228 195 F CB -0.625 38.332 39.000 -0.072 0.000 0.984 195 F HN 0.224 nan 8.300 nan 0.000 0.477 196 I N 0.239 120.735 120.570 -0.123 0.000 2.179 196 I HA -0.283 3.888 4.170 0.001 0.000 0.242 196 I C 2.736 178.652 176.117 -0.334 0.000 1.088 196 I CA 1.209 62.276 61.300 -0.388 0.000 1.357 196 I CB -1.045 36.668 38.000 -0.477 0.000 1.051 196 I HN 0.243 nan 8.210 nan 0.000 0.409 197 A N 0.749 123.506 122.820 -0.106 0.000 1.917 197 A HA -0.234 4.087 4.320 0.001 0.000 0.219 197 A C 2.376 179.918 177.584 -0.069 0.000 1.182 197 A CA 1.770 53.843 52.037 0.061 0.000 0.633 197 A CB -0.461 18.642 19.000 0.172 0.000 0.819 197 A HN 0.322 nan 8.150 nan 0.000 0.448 198 M N -1.604 117.881 119.600 -0.191 0.000 2.236 198 M HA 0.010 4.491 4.480 0.001 0.000 0.266 198 M C 1.864 178.082 176.300 -0.136 0.000 1.070 198 M CA 1.097 56.311 55.300 -0.143 0.000 1.137 198 M CB -0.682 31.837 32.600 -0.136 0.000 1.378 198 M HN 0.264 nan 8.290 nan 0.000 0.426 199 R N -0.363 119.953 120.500 -0.307 0.000 2.282 199 R HA 0.294 4.634 4.340 0.001 0.000 0.195 199 R C 1.099 177.236 176.300 -0.272 0.000 0.909 199 R CA 0.422 56.333 56.100 -0.316 0.000 1.039 199 R CB -0.244 29.696 30.300 -0.600 0.000 1.015 199 R HN 0.212 nan 8.270 nan 0.000 0.513 200 A N 1.488 124.145 122.820 -0.273 0.000 2.734 200 A HA 0.166 4.487 4.320 0.001 0.000 0.279 200 A C 0.428 177.942 177.584 -0.117 0.000 1.386 200 A CA -0.096 51.822 52.037 -0.199 0.000 0.987 200 A CB -0.204 18.658 19.000 -0.230 0.000 1.041 200 A HN 0.104 nan 8.150 nan 0.000 0.569 201 S N -0.537 115.105 115.700 -0.096 0.000 2.578 201 S HA 0.317 4.787 4.470 0.001 0.000 0.301 201 S C 0.941 175.475 174.600 -0.110 0.000 1.091 201 S CA 0.128 58.283 58.200 -0.076 0.000 1.032 201 S CB 1.162 64.359 63.200 -0.005 0.000 1.064 201 S HN 0.558 nan 8.310 nan 0.000 0.508 202 E N 1.476 121.561 120.200 -0.192 0.000 2.333 202 E HA -0.205 4.146 4.350 0.001 0.000 0.198 202 E C 0.753 177.238 176.600 -0.191 0.000 1.007 202 E CA 1.165 57.443 56.400 -0.204 0.000 0.845 202 E CB -0.446 29.116 29.700 -0.229 0.000 0.766 202 E HN 0.786 nan 8.360 nan 0.000 0.507 203 H N 1.110 120.168 119.070 -0.021 0.000 2.462 203 H HA 0.203 4.760 4.556 0.001 0.000 0.292 203 H C 1.047 176.362 175.328 -0.022 0.000 1.049 203 H CA 0.895 56.933 56.048 -0.018 0.000 1.334 203 H CB -0.207 29.547 29.762 -0.012 0.000 1.404 203 H HN 0.300 nan 8.280 nan 0.000 0.544 204 A N 1.279 124.136 122.820 0.062 0.000 2.332 204 A HA 0.117 4.438 4.320 0.001 0.000 0.258 204 A C 0.002 177.587 177.584 0.001 0.000 1.087 204 A CA -0.411 51.639 52.037 0.021 0.000 0.802 204 A CB 0.186 19.172 19.000 -0.023 0.000 1.042 204 A HN 0.334 nan 8.150 nan 0.000 0.489 205 D N -0.322 120.078 120.400 -0.000 0.000 2.449 205 D HA 0.155 4.795 4.640 0.001 0.000 0.236 205 D C 1.377 177.665 176.300 -0.020 0.000 1.149 205 D CA 0.568 54.563 54.000 -0.008 0.000 0.878 205 D CB 0.783 41.580 40.800 -0.004 0.000 1.198 205 D HN 0.454 nan 8.370 nan 0.000 0.446 206 V N 0.877 120.778 119.914 -0.022 0.000 2.548 206 V HA -0.113 4.008 4.120 0.001 0.000 0.249 206 V C 1.946 178.022 176.094 -0.030 0.000 1.055 206 V CA 1.748 64.030 62.300 -0.030 0.000 1.065 206 V CB -0.925 30.881 31.823 -0.027 0.000 0.681 206 V HN 0.761 nan 8.190 nan 0.000 0.462 207 E N 0.415 120.602 120.200 -0.022 0.000 2.051 207 E HA -0.220 4.131 4.350 0.001 0.000 0.192 207 E C 2.168 178.760 176.600 -0.014 0.000 0.991 207 E CA 1.971 58.360 56.400 -0.019 0.000 0.799 207 E CB -0.170 29.523 29.700 -0.012 0.000 0.748 207 E HN 0.695 nan 8.360 nan 0.000 0.449 208 I N 0.545 121.112 120.570 -0.005 0.000 2.439 208 I HA -0.201 3.970 4.170 0.001 0.000 0.251 208 I C 2.705 178.791 176.117 -0.052 0.000 1.139 208 I CA 0.607 61.913 61.300 0.011 0.000 1.438 208 I CB -0.089 37.938 38.000 0.045 0.000 1.085 208 I HN 0.085 nan 8.210 nan 0.000 0.427 209 R N 0.870 121.326 120.500 -0.073 0.000 2.091 209 R HA -0.260 4.080 4.340 0.001 0.000 0.238 209 R C 2.502 178.742 176.300 -0.100 0.000 1.136 209 R CA 1.929 57.964 56.100 -0.108 0.000 0.959 209 R CB -0.331 29.919 30.300 -0.084 0.000 0.856 209 R HN 0.318 nan 8.270 nan 0.000 0.437 210 R N 0.345 120.804 120.500 -0.069 0.000 2.081 210 R HA -0.151 4.190 4.340 0.001 0.000 0.235 210 R C 2.384 178.641 176.300 -0.071 0.000 1.131 210 R CA 1.465 57.525 56.100 -0.066 0.000 0.960 210 R CB -0.364 29.906 30.300 -0.051 0.000 0.856 210 R HN 0.265 nan 8.270 nan 0.000 0.436 211 L N 0.739 121.934 121.223 -0.047 0.000 2.017 211 L HA -0.061 4.280 4.340 0.001 0.000 0.208 211 L C 2.267 179.126 176.870 -0.019 0.000 1.073 211 L CA 2.236 57.060 54.840 -0.025 0.000 0.745 211 L CB -0.725 41.365 42.059 0.052 0.000 0.894 211 L HN 0.246 nan 8.230 nan 0.000 0.432 212 A N -0.302 122.490 122.820 -0.048 0.000 1.933 212 A HA -0.158 4.162 4.320 0.001 0.000 0.218 212 A C 2.193 179.682 177.584 -0.158 0.000 1.175 212 A CA 1.850 53.804 52.037 -0.140 0.000 0.628 212 A CB -0.760 17.954 19.000 -0.477 0.000 0.814 212 A HN 0.472 nan 8.150 nan 0.000 0.444 213 I N -0.269 120.208 120.570 -0.154 0.000 2.202 213 I HA -0.179 3.991 4.170 0.001 0.000 0.242 213 I C 2.474 178.499 176.117 -0.153 0.000 1.091 213 I CA 1.955 63.167 61.300 -0.146 0.000 1.368 213 I CB -1.185 36.749 38.000 -0.110 0.000 1.058 213 I HN 0.424 nan 8.210 nan 0.000 0.410 214 E N 0.774 120.881 120.200 -0.156 0.000 2.110 214 E HA -0.177 4.173 4.350 0.001 0.000 0.193 214 E C 2.376 178.800 176.600 -0.294 0.000 0.988 214 E CA 1.464 57.751 56.400 -0.189 0.000 0.804 214 E CB -0.263 29.330 29.700 -0.178 0.000 0.745 214 E HN 0.437 nan 8.360 nan 0.000 0.458 215 C N -0.012 119.074 119.300 -0.357 0.000 2.429 215 C HA -0.054 4.406 4.460 0.001 0.000 0.277 215 C C 2.598 177.342 174.990 -0.411 0.000 1.262 215 C CA 0.746 59.423 59.018 -0.568 0.000 1.733 215 C CB -1.171 26.309 27.740 -0.433 0.000 2.010 215 C HN 0.544 nan 8.230 nan 0.000 0.483 216 L N 1.441 122.485 121.223 -0.299 0.000 2.042 216 L HA -0.124 4.217 4.340 0.001 0.000 0.210 216 L C 2.629 179.338 176.870 -0.268 0.000 1.076 216 L CA 1.853 56.505 54.840 -0.314 0.000 0.749 216 L CB -0.726 41.182 42.059 -0.251 0.000 0.893 216 L HN 0.234 nan 8.230 nan 0.000 0.432 217 R N -0.892 119.493 120.500 -0.191 0.000 2.091 217 R HA -0.166 4.174 4.340 0.001 0.000 0.238 217 R C 2.308 178.532 176.300 -0.127 0.000 1.136 217 R CA 2.031 58.056 56.100 -0.125 0.000 0.959 217 R CB -0.354 29.888 30.300 -0.097 0.000 0.856 217 R HN 0.604 nan 8.270 nan 0.000 0.437 218 Q N 0.195 119.908 119.800 -0.146 0.000 2.123 218 Q HA -0.070 4.271 4.340 0.001 0.000 0.199 218 Q C 2.260 178.191 176.000 -0.115 0.000 0.966 218 Q CA 0.968 56.733 55.803 -0.064 0.000 0.845 218 Q CB 0.031 28.801 28.738 0.054 0.000 0.907 218 Q HN 0.339 nan 8.270 nan 0.000 0.439 219 L N 0.326 121.373 121.223 -0.293 0.000 2.093 219 L HA -0.149 4.192 4.340 0.001 0.000 0.208 219 L C 2.516 179.095 176.870 -0.485 0.000 1.085 219 L CA 0.913 55.403 54.840 -0.584 0.000 0.755 219 L CB -0.584 40.702 42.059 -1.289 0.000 0.904 219 L HN 0.181 nan 8.230 nan 0.000 0.435 220 A N 0.058 122.669 122.820 -0.348 0.000 1.978 220 A HA -0.215 4.105 4.320 0.001 0.000 0.220 220 A C 2.492 180.080 177.584 0.006 0.000 1.170 220 A CA 1.874 53.884 52.037 -0.046 0.000 0.636 220 A CB -0.618 18.387 19.000 0.009 0.000 0.810 220 A HN 0.429 nan 8.150 nan 0.000 0.448 221 A N -0.808 121.994 122.820 -0.031 0.000 1.897 221 A HA 0.109 4.429 4.320 0.001 0.000 0.215 221 A C 2.178 179.775 177.584 0.022 0.000 1.181 221 A CA 1.532 53.571 52.037 0.004 0.000 0.620 221 A CB -0.682 18.316 19.000 -0.003 0.000 0.821 221 A HN 0.372 nan 8.150 nan 0.000 0.443 222 V N -1.069 118.848 119.914 0.005 0.000 2.453 222 V HA 0.086 4.206 4.120 0.001 0.000 0.247 222 V C 1.518 177.666 176.094 0.091 0.000 1.048 222 V CA 1.582 63.911 62.300 0.048 0.000 1.049 222 V CB -0.611 31.238 31.823 0.043 0.000 0.672 222 V HN 0.615 nan 8.190 nan 0.000 0.457 223 A N -0.845 122.027 122.820 0.087 0.000 3.216 223 A HA 0.592 4.912 4.320 0.001 0.000 0.321 223 A C -1.755 175.938 177.584 0.182 0.000 1.042 223 A CA -0.846 51.262 52.037 0.119 0.000 0.838 223 A CB 0.491 19.465 19.000 -0.043 0.000 1.136 223 A HN 0.250 nan 8.150 nan 0.000 0.483 224 P HA -0.254 nan 4.420 nan 0.000 0.216 224 P C 1.781 179.164 177.300 0.139 0.000 1.157 224 P CA 2.516 65.700 63.100 0.139 0.000 0.880 224 P CB 0.305 32.063 31.700 0.096 0.000 0.791 225 A N -1.100 121.782 122.820 0.102 0.000 2.066 225 A HA -0.077 4.243 4.320 0.001 0.000 0.218 225 A C 2.203 179.799 177.584 0.019 0.000 1.157 225 A CA 1.248 53.327 52.037 0.070 0.000 0.670 225 A CB -1.417 17.629 19.000 0.077 0.000 0.804 225 A HN 0.067 nan 8.150 nan 0.000 0.453 226 V N -1.937 117.956 119.914 -0.035 0.000 2.719 226 V HA -0.082 4.038 4.120 0.001 0.000 0.252 226 V C 1.361 177.180 176.094 -0.459 0.000 1.065 226 V CA 1.305 63.437 62.300 -0.280 0.000 1.086 226 V CB -0.757 30.759 31.823 -0.513 0.000 0.700 226 V HN 0.587 nan 8.190 nan 0.000 0.467 227 F N -0.549 119.453 119.950 0.087 0.000 2.654 227 F HA 0.523 5.050 4.527 0.001 0.000 0.303 227 F C 1.863 177.781 175.800 0.197 0.000 1.099 227 F CA 0.403 58.532 58.000 0.215 0.000 1.270 227 F CB -0.246 38.852 39.000 0.163 0.000 1.024 227 F HN 0.009 nan 8.300 nan 0.000 0.548 228 A N 0.639 123.569 122.820 0.183 0.000 1.930 228 A HA -0.177 4.143 4.320 0.001 0.000 0.217 228 A C 2.126 179.755 177.584 0.075 0.000 1.175 228 A CA 1.914 54.024 52.037 0.123 0.000 0.627 228 A CB -0.590 18.450 19.000 0.067 0.000 0.815 228 A HN 0.421 nan 8.150 nan 0.000 0.443 229 D N -0.669 119.719 120.400 -0.021 0.000 2.310 229 D HA -0.103 4.538 4.640 0.001 0.000 0.212 229 D C 0.164 176.373 176.300 -0.151 0.000 0.965 229 D CA 0.181 54.110 54.000 -0.119 0.000 0.879 229 D CB -0.551 40.123 40.800 -0.211 0.000 0.921 229 D HN 0.411 nan 8.370 nan 0.000 0.510 230 F N 1.559 121.556 119.950 0.079 0.000 2.504 230 F HA 0.143 4.671 4.527 0.001 0.000 0.369 230 F C 1.227 177.057 175.800 0.051 0.000 1.082 230 F CA -0.036 58.008 58.000 0.073 0.000 1.216 230 F CB 0.644 39.710 39.000 0.109 0.000 1.108 230 F HN -0.291 nan 8.300 nan 0.000 0.554 231 E N 3.188 123.518 120.200 0.216 0.000 2.145 231 E HA 0.278 4.629 4.350 0.001 0.000 0.270 231 E C -0.921 175.745 176.600 0.109 0.000 0.906 231 E CA -0.550 55.925 56.400 0.126 0.000 0.761 231 E CB 2.198 31.942 29.700 0.073 0.000 1.116 231 E HN 0.224 nan 8.360 nan 0.000 0.408 232 V N 3.943 123.902 119.914 0.076 0.000 2.408 232 V HA 0.245 4.366 4.120 0.001 0.000 0.267 232 V C 0.570 176.677 176.094 0.022 0.000 1.047 232 V CA -0.212 62.111 62.300 0.038 0.000 0.937 232 V CB 0.930 32.764 31.823 0.017 0.000 0.999 232 V HN 0.716 nan 8.190 nan 0.000 0.472 233 T N 1.029 115.590 114.554 0.012 0.000 2.924 233 T HA 0.572 4.922 4.350 0.001 0.000 0.291 233 T C -0.226 174.469 174.700 -0.010 0.000 1.045 233 T CA -0.690 61.411 62.100 0.003 0.000 1.015 233 T CB 1.842 70.713 68.868 0.004 0.000 1.103 233 T HN 0.443 nan 8.240 nan 0.000 0.496 234 T N 2.649 117.196 114.554 -0.011 0.000 2.837 234 T HA 0.537 4.887 4.350 0.001 0.000 0.285 234 T C 0.380 175.069 174.700 -0.019 0.000 0.984 234 T CA -0.658 61.432 62.100 -0.017 0.000 1.049 234 T CB 0.492 69.351 68.868 -0.015 0.000 0.947 234 T HN 0.470 nan 8.240 nan 0.000 0.472 235 L N 1.584 122.793 121.223 -0.024 0.000 2.490 235 L HA 0.423 4.763 4.340 0.001 0.000 0.245 235 L C 2.137 178.995 176.870 -0.021 0.000 1.185 235 L CA -0.840 53.984 54.840 -0.026 0.000 0.813 235 L CB 0.026 42.064 42.059 -0.034 0.000 1.233 235 L HN 0.768 nan 8.230 nan 0.000 0.489 236 A N 0.577 123.386 122.820 -0.020 0.000 1.986 236 A HA -0.222 4.099 4.320 0.001 0.000 0.220 236 A C 1.496 179.070 177.584 -0.016 0.000 1.171 236 A CA 2.030 54.057 52.037 -0.016 0.000 0.640 236 A CB -0.772 18.220 19.000 -0.015 0.000 0.811 236 A HN 0.925 nan 8.150 nan 0.000 0.451 237 D N -2.573 117.816 120.400 -0.019 0.000 2.340 237 D HA 0.300 4.941 4.640 0.001 0.000 0.220 237 D C 1.147 177.436 176.300 -0.019 0.000 1.039 237 D CA 0.875 54.864 54.000 -0.018 0.000 0.866 237 D CB -0.580 40.209 40.800 -0.020 0.000 0.913 237 D HN 0.798 nan 8.370 nan 0.000 0.523 238 G N 0.162 108.951 108.800 -0.019 0.000 2.179 238 G HA2 -0.281 3.680 3.960 0.001 0.000 0.260 238 G HA3 -0.281 3.680 3.960 0.001 0.000 0.260 238 G C 0.508 175.393 174.900 -0.024 0.000 0.977 238 G CA 0.600 45.688 45.100 -0.019 0.000 0.641 238 G HN 0.802 nan 8.290 nan 0.000 0.533 239 T N -1.274 113.264 114.554 -0.028 0.000 2.904 239 T HA 0.641 4.992 4.350 0.001 0.000 0.290 239 T C -0.042 174.636 174.700 -0.036 0.000 1.018 239 T CA -0.162 61.918 62.100 -0.034 0.000 1.075 239 T CB 2.260 71.105 68.868 -0.038 0.000 0.986 239 T HN 0.371 nan 8.240 nan 0.000 0.523 240 E N 0.322 120.497 120.200 -0.041 0.000 2.202 240 E HA 0.584 4.935 4.350 0.001 0.000 0.272 240 E C -0.385 176.185 176.600 -0.051 0.000 0.951 240 E CA -1.172 55.203 56.400 -0.041 0.000 0.813 240 E CB 1.981 31.657 29.700 -0.041 0.000 1.151 240 E HN 0.696 nan 8.360 nan 0.000 0.398 241 V N -1.649 118.239 119.914 -0.044 0.000 2.914 241 V HA 0.920 5.041 4.120 0.001 0.000 0.314 241 V C -0.800 175.281 176.094 -0.023 0.000 1.084 241 V CA -1.027 61.244 62.300 -0.049 0.000 0.963 241 V CB 1.703 33.495 31.823 -0.052 0.000 1.025 241 V HN 0.712 nan 8.190 nan 0.000 0.432 242 A N 2.328 125.136 122.820 -0.021 0.000 2.330 242 A HA 0.909 5.230 4.320 0.001 0.000 0.313 242 A C 0.057 177.732 177.584 0.152 0.000 1.124 242 A CA -0.022 52.044 52.037 0.049 0.000 0.774 242 A CB 1.169 20.146 19.000 -0.038 0.000 1.198 242 A HN 1.665 nan 8.150 nan 0.000 0.465 243 T N -0.724 113.954 114.554 0.206 0.000 2.887 243 T HA 0.831 5.181 4.350 0.001 0.000 0.288 243 T C -0.134 174.681 174.700 0.193 0.000 1.021 243 T CA -0.224 61.995 62.100 0.199 0.000 1.000 243 T CB 1.633 70.554 68.868 0.089 0.000 1.034 243 T HN 1.506 nan 8.240 nan 0.000 0.467 244 S N 0.000 115.746 115.700 0.077 0.000 2.498 244 S HA 0.000 4.471 4.470 0.001 0.000 0.327 244 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 244 S CB 0.000 62.814 63.200 -0.643 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517