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 2bkp_1_A DATA FIRST_RESID 9 DATA SEQUENCE YEPKSVKEIF IEMKDTVELM VDLAYASLLF GDKEIAEEVL ELEERIDLLN DATA SEQUENCE YQLMMHSVLA ARNVKEAEQV ITILQIANAI EDISNAAGDL AKMVLEGVEL DATA SEQUENCE HPVIKETILE GEEIIGKIQV YPESVIVGKT LGELDLATNT GVWIIAVRRG DATA SEQUENCE KRWIFGPNEN FKIRAGDVLI GRGTRTSIDH LKEIARGAIR VIGN 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 9 Y HA 0.000 nan 4.550 nan 0.000 0.201 9 Y C 0.000 175.918 175.900 0.031 0.000 1.272 9 Y CA 0.000 58.116 58.100 0.026 0.000 1.940 9 Y CB 0.000 38.477 38.460 0.029 0.000 1.050 10 E N 4.864 125.083 120.200 0.031 0.000 2.708 10 E HA 0.116 4.465 4.350 -0.000 0.000 0.260 10 E C -1.993 174.638 176.600 0.050 0.000 0.937 10 E CA -0.505 55.916 56.400 0.035 0.000 0.953 10 E CB 1.185 30.906 29.700 0.034 0.000 0.915 10 E HN 0.654 nan 8.360 nan 0.000 0.487 11 P HA 0.111 nan 4.420 nan 0.000 0.281 11 P C -0.967 176.403 177.300 0.115 0.000 1.252 11 P CA -0.022 63.128 63.100 0.083 0.000 0.778 11 P CB 0.843 32.572 31.700 0.048 0.000 0.895 12 K N 1.212 121.724 120.400 0.187 0.000 2.118 12 K HA 0.373 4.693 4.320 -0.000 0.000 0.264 12 K C 0.843 177.538 176.600 0.157 0.000 1.000 12 K CA -0.592 55.771 56.287 0.126 0.000 0.929 12 K CB 0.808 33.340 32.500 0.054 0.000 1.021 12 K HN 0.541 nan 8.250 nan 0.000 0.463 13 S N -0.098 115.642 115.700 0.066 0.000 2.693 13 S HA 0.154 4.624 4.470 -0.000 0.000 0.276 13 S C 1.270 175.855 174.600 -0.025 0.000 1.192 13 S CA -0.975 57.269 58.200 0.073 0.000 0.994 13 S CB 1.268 64.500 63.200 0.054 0.000 1.012 13 S HN 0.280 nan 8.310 nan 0.000 0.550 14 V N 1.566 121.481 119.914 0.002 0.000 2.295 14 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 14 V C 2.742 178.829 176.094 -0.012 0.000 1.049 14 V CA 2.346 64.605 62.300 -0.069 0.000 1.024 14 V CB -1.070 30.720 31.823 -0.054 0.000 0.648 14 V HN 1.039 nan 8.190 nan 0.000 0.447 15 K N 0.818 121.244 120.400 0.042 0.000 2.020 15 K HA -0.281 4.039 4.320 -0.000 0.000 0.212 15 K C 2.217 178.882 176.600 0.109 0.000 1.050 15 K CA 2.280 58.637 56.287 0.116 0.000 0.929 15 K CB -0.322 32.232 32.500 0.090 0.000 0.714 15 K HN 0.760 nan 8.250 nan 0.000 0.443 16 E N 0.389 120.620 120.200 0.053 0.000 2.153 16 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 16 E C 2.035 178.655 176.600 0.033 0.000 0.988 16 E CA 1.391 57.814 56.400 0.038 0.000 0.811 16 E CB -0.372 29.343 29.700 0.024 0.000 0.746 16 E HN 0.446 nan 8.360 nan 0.000 0.466 17 I N 0.109 120.687 120.570 0.012 0.000 2.286 17 I HA -0.181 3.988 4.170 -0.000 0.000 0.245 17 I C 2.323 178.506 176.117 0.110 0.000 1.104 17 I CA 0.730 62.032 61.300 0.004 0.000 1.397 17 I CB -0.274 37.661 38.000 -0.109 0.000 1.072 17 I HN 0.047 nan 8.210 nan 0.000 0.417 18 F N 1.731 121.646 119.950 -0.060 0.000 2.102 18 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 18 F C 2.329 178.110 175.800 -0.033 0.000 1.105 18 F CA 1.413 59.388 58.000 -0.042 0.000 1.239 18 F CB -0.478 38.501 39.000 -0.035 0.000 0.991 18 F HN -0.075 nan 8.300 nan 0.000 0.474 19 I N -0.176 120.419 120.570 0.042 0.000 2.226 19 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 19 I C 2.507 178.589 176.117 -0.058 0.000 1.100 19 I CA 1.749 63.011 61.300 -0.064 0.000 1.374 19 I CB -0.506 37.489 38.000 -0.010 0.000 1.057 19 I HN 0.196 nan 8.210 nan 0.000 0.413 20 E N 0.741 120.934 120.200 -0.012 0.000 2.110 20 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 20 E C 2.379 178.961 176.600 -0.030 0.000 0.988 20 E CA 1.160 57.552 56.400 -0.014 0.000 0.804 20 E CB 0.036 29.739 29.700 0.005 0.000 0.745 20 E HN 0.417 nan 8.360 nan 0.000 0.458 21 M N 0.353 119.942 119.600 -0.019 0.000 2.086 21 M HA -0.187 4.292 4.480 -0.000 0.000 0.261 21 M C 2.491 178.739 176.300 -0.087 0.000 1.067 21 M CA 1.519 56.804 55.300 -0.024 0.000 1.116 21 M CB -0.213 32.413 32.600 0.044 0.000 1.348 21 M HN -0.042 nan 8.290 nan 0.000 0.407 22 K N 0.375 120.675 120.400 -0.166 0.000 2.026 22 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 22 K C 1.402 177.909 176.600 -0.155 0.000 1.048 22 K CA 1.821 57.985 56.287 -0.206 0.000 0.929 22 K CB -0.021 32.291 32.500 -0.315 0.000 0.713 22 K HN 0.175 nan 8.250 nan 0.000 0.439 23 D N -0.011 120.311 120.400 -0.131 0.000 2.117 23 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 23 D C 1.804 178.043 176.300 -0.102 0.000 0.987 23 D CA 1.491 55.421 54.000 -0.116 0.000 0.829 23 D CB -0.383 40.374 40.800 -0.072 0.000 0.961 23 D HN 0.278 nan 8.370 nan 0.000 0.460 24 T N 0.198 114.706 114.554 -0.078 0.000 2.737 24 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 24 T C 2.090 176.740 174.700 -0.082 0.000 1.038 24 T CA 0.682 62.742 62.100 -0.067 0.000 1.144 24 T CB -0.452 68.387 68.868 -0.048 0.000 0.866 24 T HN -0.024 nan 8.240 nan 0.000 0.434 25 V N 1.607 121.469 119.914 -0.086 0.000 2.490 25 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 25 V C 2.266 178.300 176.094 -0.100 0.000 1.061 25 V CA 1.860 64.108 62.300 -0.088 0.000 1.064 25 V CB -0.446 31.330 31.823 -0.079 0.000 0.670 25 V HN 0.556 nan 8.190 nan 0.000 0.461 26 E N -0.325 119.805 120.200 -0.116 0.000 2.072 26 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 26 E C 2.085 178.613 176.600 -0.120 0.000 0.985 26 E CA 1.393 57.715 56.400 -0.131 0.000 0.801 26 E CB -0.269 29.320 29.700 -0.185 0.000 0.750 26 E HN 0.516 nan 8.360 nan 0.000 0.452 27 L N 0.893 122.047 121.223 -0.115 0.000 2.042 27 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 27 L C 2.162 178.983 176.870 -0.082 0.000 1.076 27 L CA 1.715 56.505 54.840 -0.083 0.000 0.749 27 L CB -0.292 41.732 42.059 -0.059 0.000 0.893 27 L HN 0.132 nan 8.230 nan 0.000 0.432 28 M N -1.838 117.701 119.600 -0.102 0.000 2.108 28 M HA -0.220 4.260 4.480 -0.000 0.000 0.261 28 M C 2.081 178.302 176.300 -0.131 0.000 1.066 28 M CA 1.818 57.043 55.300 -0.126 0.000 1.107 28 M CB -0.482 32.044 32.600 -0.123 0.000 1.356 28 M HN 0.170 nan 8.290 nan 0.000 0.406 29 V N 0.365 120.211 119.914 -0.113 0.000 2.343 29 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 29 V C 1.799 177.870 176.094 -0.037 0.000 1.051 29 V CA 1.888 64.112 62.300 -0.125 0.000 1.036 29 V CB -0.797 30.994 31.823 -0.054 0.000 0.654 29 V HN 0.399 nan 8.190 nan 0.000 0.451 30 D N 0.289 120.701 120.400 0.019 0.000 2.097 30 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 30 D C 2.149 178.484 176.300 0.058 0.000 0.989 30 D CA 1.315 55.365 54.000 0.083 0.000 0.827 30 D CB -0.315 40.508 40.800 0.038 0.000 0.966 30 D HN 0.337 nan 8.370 nan 0.000 0.456 31 L N 0.583 121.795 121.223 -0.018 0.000 2.141 31 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 31 L C 2.525 179.343 176.870 -0.086 0.000 1.094 31 L CA 0.896 55.704 54.840 -0.053 0.000 0.763 31 L CB -0.433 41.538 42.059 -0.147 0.000 0.908 31 L HN -0.030 nan 8.230 nan 0.000 0.437 32 A N -0.397 122.338 122.820 -0.142 0.000 1.883 32 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 32 A C 2.048 179.532 177.584 -0.168 0.000 1.186 32 A CA 1.590 53.502 52.037 -0.208 0.000 0.624 32 A CB -0.828 17.974 19.000 -0.331 0.000 0.822 32 A HN 0.336 nan 8.150 nan 0.000 0.444 33 Y N -0.182 120.071 120.300 -0.078 0.000 2.242 33 Y HA -0.027 4.522 4.550 -0.000 0.000 0.291 33 Y C 2.889 178.715 175.900 -0.123 0.000 1.137 33 Y CA 0.506 58.553 58.100 -0.089 0.000 1.181 33 Y CB -0.683 37.729 38.460 -0.079 0.000 0.989 33 Y HN 0.332 nan 8.280 nan 0.000 0.527 34 A N -0.446 122.413 122.820 0.065 0.000 1.930 34 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 34 A C 2.439 180.034 177.584 0.019 0.000 1.175 34 A CA 1.832 53.871 52.037 0.003 0.000 0.627 34 A CB -1.031 18.063 19.000 0.157 0.000 0.815 34 A HN 0.467 nan 8.150 nan 0.000 0.443 35 S N -0.178 115.531 115.700 0.016 0.000 2.423 35 S HA -0.039 4.430 4.470 -0.000 0.000 0.231 35 S C 1.835 176.446 174.600 0.019 0.000 1.014 35 S CA 1.326 59.541 58.200 0.025 0.000 0.965 35 S CB -0.569 62.604 63.200 -0.045 0.000 0.785 35 S HN 0.440 nan 8.310 nan 0.000 0.495 36 L N 0.082 121.295 121.223 -0.016 0.000 2.095 36 L HA 0.100 4.440 4.340 -0.000 0.000 0.204 36 L C 2.583 179.427 176.870 -0.043 0.000 1.080 36 L CA 0.800 55.634 54.840 -0.010 0.000 0.759 36 L CB -0.546 41.521 42.059 0.013 0.000 0.914 36 L HN 0.310 nan 8.230 nan 0.000 0.439 37 L N -0.385 120.744 121.223 -0.157 0.000 2.042 37 L HA -0.172 4.167 4.340 -0.000 0.000 0.210 37 L C 1.653 178.341 176.870 -0.304 0.000 1.076 37 L CA 2.026 56.665 54.840 -0.334 0.000 0.749 37 L CB -0.417 41.246 42.059 -0.660 0.000 0.893 37 L HN 0.068 nan 8.230 nan 0.000 0.432 38 F N 0.384 120.379 119.950 0.075 0.000 2.641 38 F HA 0.451 4.978 4.527 -0.000 0.000 0.302 38 F C 1.751 177.597 175.800 0.077 0.000 1.098 38 F CA -0.279 57.773 58.000 0.087 0.000 1.318 38 F CB -1.024 38.050 39.000 0.123 0.000 1.035 38 F HN 0.137 nan 8.300 nan 0.000 0.551 39 G N 1.503 110.405 108.800 0.169 0.000 2.422 39 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.301 39 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.301 39 G C -0.178 174.810 174.900 0.146 0.000 0.981 39 G CA 0.512 45.685 45.100 0.123 0.000 0.994 39 G HN 0.387 nan 8.290 nan 0.000 0.514 40 D N -0.282 120.221 120.400 0.172 0.000 2.373 40 D HA 0.279 4.919 4.640 -0.000 0.000 0.227 40 D C 1.470 177.822 176.300 0.088 0.000 1.091 40 D CA -0.582 53.519 54.000 0.169 0.000 0.840 40 D CB 0.522 41.468 40.800 0.244 0.000 1.060 40 D HN 0.310 nan 8.370 nan 0.000 0.502 41 K N 2.208 122.658 120.400 0.083 0.000 2.148 41 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 41 K C 1.419 178.035 176.600 0.027 0.000 1.050 41 K CA 0.898 57.211 56.287 0.044 0.000 0.942 41 K CB 0.474 33.004 32.500 0.049 0.000 0.724 41 K HN 0.515 nan 8.250 nan 0.000 0.446 42 E N 0.817 121.063 120.200 0.076 0.000 2.106 42 E HA -0.129 4.220 4.350 -0.000 0.000 0.192 42 E C 2.031 178.578 176.600 -0.089 0.000 0.984 42 E CA 0.831 57.275 56.400 0.072 0.000 0.806 42 E CB -0.081 29.776 29.700 0.262 0.000 0.750 42 E HN 0.272 nan 8.360 nan 0.000 0.458 43 I N 1.329 121.784 120.570 -0.192 0.000 2.179 43 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 43 I C 2.605 178.540 176.117 -0.303 0.000 1.088 43 I CA 0.948 62.040 61.300 -0.345 0.000 1.357 43 I CB -0.334 37.500 38.000 -0.276 0.000 1.051 43 I HN 0.068 nan 8.210 nan 0.000 0.409 44 A N 0.511 123.231 122.820 -0.166 0.000 1.908 44 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 44 A C 2.211 179.699 177.584 -0.159 0.000 1.181 44 A CA 2.237 54.188 52.037 -0.142 0.000 0.627 44 A CB -0.598 18.355 19.000 -0.078 0.000 0.818 44 A HN 0.443 nan 8.150 nan 0.000 0.445 45 E N 0.107 120.225 120.200 -0.137 0.000 2.150 45 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 45 E C 1.835 178.319 176.600 -0.193 0.000 0.985 45 E CA 1.604 57.932 56.400 -0.120 0.000 0.814 45 E CB -0.218 29.447 29.700 -0.059 0.000 0.752 45 E HN 0.607 nan 8.360 nan 0.000 0.466 46 E N -0.316 119.680 120.200 -0.341 0.000 2.110 46 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 46 E C 1.899 178.267 176.600 -0.387 0.000 0.988 46 E CA 1.395 57.484 56.400 -0.519 0.000 0.804 46 E CB -0.327 28.603 29.700 -1.283 0.000 0.745 46 E HN 0.196 nan 8.360 nan 0.000 0.458 47 V N 0.911 120.624 119.914 -0.334 0.000 2.343 47 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 47 V C 2.454 178.445 176.094 -0.172 0.000 1.051 47 V CA 1.736 63.892 62.300 -0.239 0.000 1.036 47 V CB -0.514 31.185 31.823 -0.207 0.000 0.654 47 V HN 0.342 nan 8.190 nan 0.000 0.451 48 L N -0.531 120.603 121.223 -0.149 0.000 2.093 48 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 48 L C 2.528 179.340 176.870 -0.096 0.000 1.085 48 L CA 1.535 56.311 54.840 -0.106 0.000 0.755 48 L CB -0.665 41.342 42.059 -0.086 0.000 0.904 48 L HN 0.400 nan 8.230 nan 0.000 0.435 49 E N 0.397 120.530 120.200 -0.112 0.000 2.072 49 E HA -0.185 4.164 4.350 -0.000 0.000 0.191 49 E C 2.364 178.913 176.600 -0.085 0.000 0.985 49 E CA 0.928 57.275 56.400 -0.089 0.000 0.801 49 E CB -0.036 29.609 29.700 -0.091 0.000 0.750 49 E HN 0.437 nan 8.360 nan 0.000 0.452 50 L N 0.763 121.917 121.223 -0.115 0.000 2.141 50 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 50 L C 2.498 179.324 176.870 -0.074 0.000 1.094 50 L CA 0.919 55.701 54.840 -0.096 0.000 0.763 50 L CB -0.259 41.725 42.059 -0.124 0.000 0.908 50 L HN 0.175 nan 8.230 nan 0.000 0.437 51 E N 0.362 120.514 120.200 -0.080 0.000 2.153 51 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 51 E C 1.901 178.474 176.600 -0.044 0.000 0.988 51 E CA 1.143 57.505 56.400 -0.063 0.000 0.811 51 E CB 0.178 29.837 29.700 -0.068 0.000 0.746 51 E HN 0.540 nan 8.360 nan 0.000 0.466 52 E N -0.201 119.972 120.200 -0.044 0.000 2.112 52 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 52 E C 2.130 178.717 176.600 -0.023 0.000 0.979 52 E CA 0.523 56.903 56.400 -0.033 0.000 0.814 52 E CB 0.005 29.683 29.700 -0.036 0.000 0.762 52 E HN -0.029 nan 8.360 nan 0.000 0.460 53 R N 1.278 121.763 120.500 -0.025 0.000 2.096 53 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 53 R C 1.980 178.278 176.300 -0.003 0.000 1.127 53 R CA 1.070 57.163 56.100 -0.013 0.000 0.968 53 R CB -0.347 29.942 30.300 -0.017 0.000 0.861 53 R HN 0.108 nan 8.270 nan 0.000 0.440 54 I N 1.108 121.671 120.570 -0.012 0.000 2.226 54 I HA -0.231 3.938 4.170 -0.000 0.000 0.245 54 I C 1.349 177.478 176.117 0.020 0.000 1.100 54 I CA 1.493 62.792 61.300 -0.001 0.000 1.374 54 I CB -1.159 36.832 38.000 -0.015 0.000 1.057 54 I HN 0.187 nan 8.210 nan 0.000 0.413 55 D N 0.719 121.127 120.400 0.014 0.000 2.117 55 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 55 D C 2.165 178.503 176.300 0.063 0.000 0.987 55 D CA 0.921 54.941 54.000 0.032 0.000 0.829 55 D CB -0.311 40.495 40.800 0.010 0.000 0.961 55 D HN 0.179 nan 8.370 nan 0.000 0.460 56 L N 0.796 122.042 121.223 0.039 0.000 2.017 56 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 56 L C 2.168 179.098 176.870 0.101 0.000 1.073 56 L CA 1.440 56.314 54.840 0.058 0.000 0.745 56 L CB -0.816 41.255 42.059 0.021 0.000 0.894 56 L HN 0.014 nan 8.230 nan 0.000 0.432 57 L N -0.236 121.025 121.223 0.063 0.000 2.042 57 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 57 L C 2.405 179.314 176.870 0.066 0.000 1.076 57 L CA 1.667 56.540 54.840 0.054 0.000 0.749 57 L CB -0.811 41.270 42.059 0.036 0.000 0.893 57 L HN 0.440 nan 8.230 nan 0.000 0.432 58 N N -0.407 118.340 118.700 0.078 0.000 2.166 58 N HA -0.273 4.467 4.740 -0.000 0.000 0.186 58 N C 1.851 177.409 175.510 0.081 0.000 1.019 58 N CA 1.326 54.419 53.050 0.071 0.000 0.856 58 N CB -0.244 38.285 38.487 0.070 0.000 0.993 58 N HN 0.293 nan 8.380 nan 0.000 0.426 59 Y N 1.121 121.426 120.300 0.008 0.000 2.145 59 Y HA -0.157 4.393 4.550 -0.000 0.000 0.286 59 Y C 2.232 178.149 175.900 0.029 0.000 1.145 59 Y CA 1.876 59.984 58.100 0.015 0.000 1.148 59 Y CB -0.314 38.155 38.460 0.014 0.000 0.981 59 Y HN 0.241 nan 8.280 nan 0.000 0.507 60 Q N -0.619 119.271 119.800 0.150 0.000 2.084 60 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 60 Q C 2.216 178.215 176.000 -0.000 0.000 0.978 60 Q CA 1.645 57.505 55.803 0.095 0.000 0.844 60 Q CB -0.406 28.372 28.738 0.067 0.000 0.898 60 Q HN 0.480 nan 8.270 nan 0.000 0.426 61 L N 0.330 121.521 121.223 -0.052 0.000 2.079 61 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 61 L C 2.119 178.945 176.870 -0.073 0.000 1.081 61 L CA 1.660 56.446 54.840 -0.090 0.000 0.752 61 L CB -0.166 41.850 42.059 -0.071 0.000 0.896 61 L HN 0.246 nan 8.230 nan 0.000 0.433 62 M N -2.203 117.336 119.600 -0.101 0.000 2.099 62 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 62 M C 2.183 178.400 176.300 -0.138 0.000 1.067 62 M CA 1.386 56.603 55.300 -0.139 0.000 1.124 62 M CB -0.308 32.173 32.600 -0.198 0.000 1.353 62 M HN 0.254 nan 8.290 nan 0.000 0.410 63 M N -0.276 119.222 119.600 -0.170 0.000 2.115 63 M HA -0.225 4.255 4.480 -0.000 0.000 0.258 63 M C 2.109 178.395 176.300 -0.022 0.000 1.071 63 M CA 2.119 57.347 55.300 -0.119 0.000 1.100 63 M CB -1.728 30.828 32.600 -0.074 0.000 1.292 63 M HN 0.247 nan 8.290 nan 0.000 0.415 64 H N -0.055 118.959 119.070 -0.094 0.000 2.289 64 H HA -0.095 4.461 4.556 -0.000 0.000 0.296 64 H C 2.364 177.645 175.328 -0.079 0.000 1.091 64 H CA 2.213 58.220 56.048 -0.069 0.000 1.274 64 H CB -0.715 29.014 29.762 -0.054 0.000 1.364 64 H HN 0.329 nan 8.280 nan 0.000 0.490 65 S N -0.328 115.396 115.700 0.041 0.000 2.359 65 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 65 S C 2.524 177.097 174.600 -0.045 0.000 1.039 65 S CA 1.413 59.593 58.200 -0.032 0.000 1.042 65 S CB -0.565 62.589 63.200 -0.077 0.000 0.915 65 S HN 0.156 nan 8.310 nan 0.000 0.439 66 V N 2.205 122.085 119.914 -0.056 0.000 2.255 66 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 66 V C 2.216 178.277 176.094 -0.054 0.000 1.051 66 V CA 1.771 64.035 62.300 -0.060 0.000 1.018 66 V CB -0.789 30.989 31.823 -0.075 0.000 0.641 66 V HN 0.430 nan 8.190 nan 0.000 0.445 67 L N -0.029 121.157 121.223 -0.061 0.000 2.131 67 L HA -0.164 4.175 4.340 -0.000 0.000 0.210 67 L C 2.691 179.530 176.870 -0.051 0.000 1.092 67 L CA 1.440 56.242 54.840 -0.063 0.000 0.759 67 L CB -0.823 41.182 42.059 -0.091 0.000 0.903 67 L HN 0.385 nan 8.230 nan 0.000 0.435 68 A N 0.219 123.013 122.820 -0.043 0.000 1.933 68 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 68 A C 1.460 179.026 177.584 -0.030 0.000 1.175 68 A CA 1.096 53.114 52.037 -0.032 0.000 0.628 68 A CB -0.517 18.470 19.000 -0.022 0.000 0.814 68 A HN 0.326 nan 8.150 nan 0.000 0.444 69 A N -0.572 122.228 122.820 -0.033 0.000 2.362 69 A HA 0.596 4.916 4.320 -0.000 0.000 0.276 69 A C 0.839 178.407 177.584 -0.027 0.000 1.153 69 A CA -0.386 51.634 52.037 -0.030 0.000 0.813 69 A CB 0.166 19.146 19.000 -0.033 0.000 1.081 69 A HN 0.480 nan 8.150 nan 0.000 0.507 70 R N 0.781 121.268 120.500 -0.022 0.000 2.517 70 R HA 0.111 4.451 4.340 -0.000 0.000 0.265 70 R C -0.273 176.017 176.300 -0.017 0.000 0.921 70 R CA 0.473 56.562 56.100 -0.020 0.000 1.054 70 R CB 0.394 30.683 30.300 -0.019 0.000 1.340 70 R HN 0.900 nan 8.270 nan 0.000 0.551 71 N N -2.136 116.554 118.700 -0.016 0.000 2.571 71 N HA 0.145 4.885 4.740 -0.000 0.000 0.273 71 N C 0.651 176.152 175.510 -0.015 0.000 1.340 71 N CA -0.811 52.230 53.050 -0.014 0.000 0.789 71 N CB 0.942 39.422 38.487 -0.012 0.000 1.514 71 N HN -0.308 nan 8.380 nan 0.000 0.499 72 V N 0.672 120.578 119.914 -0.013 0.000 2.278 72 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 72 V C 2.175 178.261 176.094 -0.013 0.000 1.062 72 V CA 2.033 64.326 62.300 -0.013 0.000 1.038 72 V CB -0.814 31.003 31.823 -0.010 0.000 0.646 72 V HN 0.699 nan 8.190 nan 0.000 0.447 73 K N -0.287 120.105 120.400 -0.012 0.000 2.009 73 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 73 K C 2.167 178.758 176.600 -0.015 0.000 1.049 73 K CA 1.952 58.232 56.287 -0.012 0.000 0.929 73 K CB -0.303 32.191 32.500 -0.009 0.000 0.714 73 K HN 0.611 nan 8.250 nan 0.000 0.440 74 E N 0.633 120.823 120.200 -0.016 0.000 2.085 74 E HA -0.209 4.140 4.350 -0.000 0.000 0.194 74 E C 2.114 178.699 176.600 -0.025 0.000 0.994 74 E CA 1.108 57.496 56.400 -0.020 0.000 0.801 74 E CB -0.201 29.487 29.700 -0.020 0.000 0.743 74 E HN 0.332 nan 8.360 nan 0.000 0.453 75 A N 1.753 124.558 122.820 -0.024 0.000 1.908 75 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 75 A C 1.973 179.540 177.584 -0.028 0.000 1.181 75 A CA 1.731 53.752 52.037 -0.027 0.000 0.627 75 A CB -0.505 18.481 19.000 -0.024 0.000 0.818 75 A HN 0.209 nan 8.150 nan 0.000 0.445 76 E N -0.474 119.712 120.200 -0.023 0.000 2.110 76 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 76 E C 2.282 178.868 176.600 -0.025 0.000 0.988 76 E CA 1.379 57.767 56.400 -0.021 0.000 0.804 76 E CB -0.206 29.484 29.700 -0.015 0.000 0.745 76 E HN 0.739 nan 8.360 nan 0.000 0.458 77 Q N 0.277 120.061 119.800 -0.026 0.000 2.123 77 Q HA -0.077 4.263 4.340 -0.000 0.000 0.199 77 Q C 2.384 178.355 176.000 -0.049 0.000 0.966 77 Q CA 0.772 56.556 55.803 -0.031 0.000 0.845 77 Q CB 0.079 28.802 28.738 -0.026 0.000 0.907 77 Q HN 0.134 nan 8.270 nan 0.000 0.439 78 V N 1.297 121.180 119.914 -0.052 0.000 2.490 78 V HA -0.241 3.878 4.120 -0.000 0.000 0.250 78 V C 2.049 178.097 176.094 -0.078 0.000 1.061 78 V CA 1.401 63.658 62.300 -0.072 0.000 1.064 78 V CB -0.314 31.472 31.823 -0.061 0.000 0.670 78 V HN 0.358 nan 8.190 nan 0.000 0.461 79 I N 0.595 121.131 120.570 -0.056 0.000 2.394 79 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 79 I C 2.657 178.745 176.117 -0.049 0.000 1.136 79 I CA 1.894 63.164 61.300 -0.048 0.000 1.425 79 I CB -0.689 37.292 38.000 -0.033 0.000 1.079 79 I HN 0.528 nan 8.210 nan 0.000 0.425 80 T N -0.540 113.987 114.554 -0.046 0.000 2.788 80 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 80 T C 1.824 176.490 174.700 -0.056 0.000 1.044 80 T CA 1.005 63.085 62.100 -0.033 0.000 1.139 80 T CB -0.603 68.253 68.868 -0.019 0.000 0.867 80 T HN 0.262 nan 8.240 nan 0.000 0.454 81 I N 1.062 121.554 120.570 -0.130 0.000 2.179 81 I HA -0.085 4.085 4.170 -0.000 0.000 0.242 81 I C 2.582 178.568 176.117 -0.218 0.000 1.088 81 I CA 1.270 62.398 61.300 -0.287 0.000 1.357 81 I CB -0.395 37.369 38.000 -0.393 0.000 1.051 81 I HN 0.218 nan 8.210 nan 0.000 0.409 82 L N -0.034 121.106 121.223 -0.138 0.000 2.131 82 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 82 L C 2.590 179.442 176.870 -0.029 0.000 1.092 82 L CA 1.375 56.166 54.840 -0.082 0.000 0.759 82 L CB -0.705 41.314 42.059 -0.067 0.000 0.903 82 L HN 0.350 nan 8.230 nan 0.000 0.435 83 Q N 0.060 119.849 119.800 -0.019 0.000 2.079 83 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 83 Q C 2.341 178.365 176.000 0.040 0.000 0.974 83 Q CA 1.376 57.184 55.803 0.008 0.000 0.840 83 Q CB -0.060 28.681 28.738 0.006 0.000 0.898 83 Q HN 0.535 nan 8.270 nan 0.000 0.430 84 I N 0.426 121.042 120.570 0.076 0.000 2.353 84 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 84 I C 2.330 178.560 176.117 0.188 0.000 1.119 84 I CA 0.759 62.152 61.300 0.156 0.000 1.417 84 I CB -0.279 37.905 38.000 0.307 0.000 1.078 84 I HN 0.144 nan 8.210 nan 0.000 0.421 85 A N 0.779 123.714 122.820 0.192 0.000 1.972 85 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 85 A C 2.025 179.660 177.584 0.086 0.000 1.169 85 A CA 2.175 54.322 52.037 0.183 0.000 0.635 85 A CB -0.792 18.273 19.000 0.109 0.000 0.810 85 A HN 0.478 nan 8.150 nan 0.000 0.446 86 N N 0.264 118.996 118.700 0.053 0.000 2.188 86 N HA -0.049 4.691 4.740 -0.000 0.000 0.184 86 N C 1.687 177.212 175.510 0.026 0.000 1.018 86 N CA 1.743 54.811 53.050 0.030 0.000 0.858 86 N CB -0.333 38.164 38.487 0.017 0.000 0.989 86 N HN 0.330 nan 8.380 nan 0.000 0.426 87 A N 0.455 123.294 122.820 0.032 0.000 1.930 87 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 87 A C 2.292 179.882 177.584 0.010 0.000 1.175 87 A CA 0.916 52.965 52.037 0.019 0.000 0.627 87 A CB -0.672 18.341 19.000 0.022 0.000 0.815 87 A HN 0.385 nan 8.150 nan 0.000 0.443 88 I N -0.545 120.038 120.570 0.022 0.000 2.226 88 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 88 I C 2.529 178.644 176.117 -0.004 0.000 1.100 88 I CA 1.248 62.549 61.300 0.002 0.000 1.374 88 I CB -0.367 37.643 38.000 0.017 0.000 1.057 88 I HN 0.320 nan 8.210 nan 0.000 0.413 89 E N 0.854 121.061 120.200 0.011 0.000 2.118 89 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 89 E C 1.700 178.293 176.600 -0.011 0.000 0.992 89 E CA 1.386 57.788 56.400 0.003 0.000 0.804 89 E CB -0.256 29.451 29.700 0.013 0.000 0.741 89 E HN 0.475 nan 8.360 nan 0.000 0.458 90 D N 0.122 120.517 120.400 -0.010 0.000 2.178 90 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 90 D C 2.059 178.341 176.300 -0.030 0.000 0.974 90 D CA 0.554 54.544 54.000 -0.018 0.000 0.841 90 D CB -0.141 40.651 40.800 -0.012 0.000 0.953 90 D HN 0.252 nan 8.370 nan 0.000 0.478 91 I N 0.189 120.740 120.570 -0.033 0.000 2.353 91 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 91 I C 2.459 178.539 176.117 -0.062 0.000 1.119 91 I CA 0.469 61.741 61.300 -0.047 0.000 1.417 91 I CB -0.108 37.864 38.000 -0.046 0.000 1.078 91 I HN -0.068 nan 8.210 nan 0.000 0.421 92 S N 1.517 117.185 115.700 -0.054 0.000 2.353 92 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 92 S C 1.902 176.462 174.600 -0.067 0.000 1.035 92 S CA 1.844 60.007 58.200 -0.062 0.000 1.025 92 S CB -0.291 62.882 63.200 -0.045 0.000 0.902 92 S HN 0.413 nan 8.310 nan 0.000 0.440 93 N N 1.834 120.503 118.700 -0.053 0.000 2.223 93 N HA -0.029 4.711 4.740 -0.000 0.000 0.185 93 N C 1.914 177.385 175.510 -0.065 0.000 1.016 93 N CA 1.261 54.279 53.050 -0.053 0.000 0.863 93 N CB -0.835 37.629 38.487 -0.038 0.000 0.983 93 N HN 0.555 nan 8.380 nan 0.000 0.429 94 A N 1.220 123.999 122.820 -0.069 0.000 1.902 94 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 94 A C 2.421 179.934 177.584 -0.118 0.000 1.181 94 A CA 1.866 53.854 52.037 -0.082 0.000 0.623 94 A CB -0.778 18.177 19.000 -0.075 0.000 0.818 94 A HN 0.315 nan 8.150 nan 0.000 0.443 95 A N -0.480 122.260 122.820 -0.133 0.000 1.902 95 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 95 A C 2.407 179.898 177.584 -0.155 0.000 1.181 95 A CA 1.926 53.857 52.037 -0.177 0.000 0.623 95 A CB -1.379 17.522 19.000 -0.165 0.000 0.818 95 A HN 0.745 nan 8.150 nan 0.000 0.443 96 G N -0.263 108.466 108.800 -0.118 0.000 2.422 96 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 96 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 96 G C 1.123 175.967 174.900 -0.094 0.000 1.146 96 G CA 1.203 46.242 45.100 -0.102 0.000 0.769 96 G HN 0.456 nan 8.290 nan 0.000 0.547 97 D N 0.509 120.856 120.400 -0.089 0.000 2.144 97 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 97 D C 2.652 178.900 176.300 -0.087 0.000 0.984 97 D CA 0.443 54.397 54.000 -0.076 0.000 0.834 97 D CB -0.226 40.534 40.800 -0.066 0.000 0.955 97 D HN 0.307 nan 8.370 nan 0.000 0.465 98 L N 0.580 121.729 121.223 -0.122 0.000 2.046 98 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 98 L C 2.540 179.341 176.870 -0.114 0.000 1.077 98 L CA 1.160 55.917 54.840 -0.138 0.000 0.747 98 L CB -0.449 41.468 42.059 -0.237 0.000 0.896 98 L HN -0.023 nan 8.230 nan 0.000 0.432 99 A N 0.069 122.815 122.820 -0.122 0.000 1.933 99 A HA -0.206 4.113 4.320 -0.000 0.000 0.218 99 A C 2.314 179.854 177.584 -0.073 0.000 1.175 99 A CA 1.545 53.520 52.037 -0.104 0.000 0.628 99 A CB -0.341 18.586 19.000 -0.122 0.000 0.814 99 A HN 0.309 nan 8.150 nan 0.000 0.444 100 K N -0.797 119.563 120.400 -0.067 0.000 2.063 100 K HA -0.161 4.158 4.320 -0.000 0.000 0.208 100 K C 2.043 178.621 176.600 -0.036 0.000 1.048 100 K CA 1.853 58.111 56.287 -0.048 0.000 0.928 100 K CB -0.354 32.120 32.500 -0.045 0.000 0.713 100 K HN 0.529 nan 8.250 nan 0.000 0.442 101 M N 0.336 119.914 119.600 -0.037 0.000 2.106 101 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 101 M C 2.190 178.482 176.300 -0.014 0.000 1.068 101 M CA 1.442 56.728 55.300 -0.023 0.000 1.100 101 M CB -0.317 32.269 32.600 -0.024 0.000 1.351 101 M HN -0.037 nan 8.290 nan 0.000 0.404 102 V N 0.306 120.209 119.914 -0.020 0.000 2.453 102 V HA -0.197 3.922 4.120 -0.000 0.000 0.247 102 V C 2.181 178.273 176.094 -0.002 0.000 1.048 102 V CA 1.369 63.665 62.300 -0.006 0.000 1.049 102 V CB -0.490 31.327 31.823 -0.010 0.000 0.672 102 V HN 0.462 nan 8.190 nan 0.000 0.457 103 L N -0.222 120.993 121.223 -0.014 0.000 2.275 103 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 103 L C 2.238 179.106 176.870 -0.003 0.000 1.119 103 L CA 1.267 56.101 54.840 -0.009 0.000 0.790 103 L CB -0.403 41.643 42.059 -0.021 0.000 0.919 103 L HN 0.419 nan 8.230 nan 0.000 0.443 104 E N -0.297 119.900 120.200 -0.005 0.000 2.502 104 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 104 E C 1.449 178.052 176.600 0.005 0.000 1.062 104 E CA 0.464 56.863 56.400 -0.002 0.000 0.867 104 E CB 0.169 29.866 29.700 -0.005 0.000 0.888 104 E HN 0.499 nan 8.360 nan 0.000 0.510 105 G N 1.533 110.339 108.800 0.009 0.000 2.175 105 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.265 105 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.265 105 G C 0.581 175.490 174.900 0.014 0.000 0.979 105 G CA 0.326 45.435 45.100 0.015 0.000 0.663 105 G HN 0.191 nan 8.290 nan 0.000 0.533 106 V N 0.372 120.292 119.914 0.011 0.000 2.843 106 V HA 0.092 4.212 4.120 -0.000 0.000 0.305 106 V C 1.064 177.168 176.094 0.016 0.000 1.120 106 V CA 1.035 63.342 62.300 0.012 0.000 1.254 106 V CB 1.118 32.947 31.823 0.010 0.000 0.901 106 V HN 0.519 nan 8.190 nan 0.000 0.503 107 E N 4.032 124.241 120.200 0.015 0.000 2.105 107 E HA 0.350 4.700 4.350 -0.000 0.000 0.285 107 E C -0.722 175.891 176.600 0.022 0.000 1.055 107 E CA -0.532 55.876 56.400 0.014 0.000 0.843 107 E CB 0.538 30.241 29.700 0.005 0.000 1.067 107 E HN 0.551 nan 8.360 nan 0.000 0.398 108 L N 4.191 125.432 121.223 0.030 0.000 2.397 108 L HA 0.168 4.507 4.340 -0.000 0.000 0.271 108 L C 0.987 177.898 176.870 0.068 0.000 1.148 108 L CA -0.612 54.260 54.840 0.052 0.000 0.825 108 L CB 0.392 42.481 42.059 0.049 0.000 1.117 108 L HN 0.551 nan 8.230 nan 0.000 0.456 109 H N 4.596 123.670 119.070 0.006 0.000 2.897 109 H HA 0.044 4.599 4.556 -0.000 0.000 0.347 109 H C -1.843 173.488 175.328 0.005 0.000 1.068 109 H CA -1.419 54.632 56.048 0.005 0.000 1.426 109 H CB 1.580 31.344 29.762 0.004 0.000 1.410 109 H HN 0.356 nan 8.280 nan 0.000 0.597 110 P HA -0.181 nan 4.420 nan 0.000 0.219 110 P C 1.630 179.035 177.300 0.175 0.000 1.146 110 P CA 1.671 64.841 63.100 0.118 0.000 0.808 110 P CB 0.068 31.788 31.700 0.033 0.000 0.779 111 V N -3.448 116.654 119.914 0.314 0.000 2.867 111 V HA -0.204 3.916 4.120 -0.000 0.000 0.260 111 V C 1.969 178.088 176.094 0.041 0.000 1.099 111 V CA 1.384 63.748 62.300 0.106 0.000 1.122 111 V CB -1.515 30.290 31.823 -0.030 0.000 0.708 111 V HN 0.048 nan 8.190 nan 0.000 0.490 112 I N 0.334 120.943 120.570 0.065 0.000 2.142 112 I HA -0.192 3.977 4.170 -0.000 0.000 0.240 112 I C 2.839 178.963 176.117 0.011 0.000 1.078 112 I CA 2.082 63.402 61.300 0.033 0.000 1.343 112 I CB -0.417 37.614 38.000 0.052 0.000 1.046 112 I HN 0.249 nan 8.210 nan 0.000 0.405 113 K N 0.632 121.039 120.400 0.013 0.000 2.057 113 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 113 K C 2.004 178.588 176.600 -0.028 0.000 1.049 113 K CA 1.374 57.648 56.287 -0.021 0.000 0.931 113 K CB -0.176 32.318 32.500 -0.010 0.000 0.714 113 K HN 0.354 nan 8.250 nan 0.000 0.440 114 E N 0.206 120.404 120.200 -0.003 0.000 2.085 114 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 114 E C 1.960 178.542 176.600 -0.029 0.000 0.994 114 E CA 1.507 57.902 56.400 -0.007 0.000 0.801 114 E CB -0.059 29.648 29.700 0.011 0.000 0.743 114 E HN 0.245 nan 8.360 nan 0.000 0.453 115 T N 1.097 115.629 114.554 -0.035 0.000 2.788 115 T HA -0.103 4.246 4.350 -0.000 0.000 0.268 115 T C 1.872 176.511 174.700 -0.101 0.000 1.044 115 T CA 0.835 62.900 62.100 -0.060 0.000 1.139 115 T CB -0.106 68.729 68.868 -0.054 0.000 0.867 115 T HN 0.133 nan 8.240 nan 0.000 0.454 116 I N 0.369 120.872 120.570 -0.111 0.000 2.546 116 I HA -0.014 4.156 4.170 -0.000 0.000 0.255 116 I C 1.828 177.865 176.117 -0.134 0.000 1.163 116 I CA 1.004 62.202 61.300 -0.170 0.000 1.457 116 I CB -0.184 37.723 38.000 -0.154 0.000 1.092 116 I HN 0.203 nan 8.210 nan 0.000 0.434 117 L N -0.219 120.952 121.223 -0.087 0.000 2.529 117 L HA 0.039 4.379 4.340 -0.000 0.000 0.223 117 L C 1.458 178.305 176.870 -0.038 0.000 1.113 117 L CA 0.649 55.458 54.840 -0.052 0.000 0.861 117 L CB -0.015 42.028 42.059 -0.028 0.000 1.012 117 L HN 0.172 nan 8.230 nan 0.000 0.461 118 E N -0.373 119.798 120.200 -0.048 0.000 2.562 118 E HA 0.150 4.500 4.350 -0.000 0.000 0.214 118 E C 1.058 177.630 176.600 -0.047 0.000 0.979 118 E CA -0.221 56.157 56.400 -0.036 0.000 1.002 118 E CB 0.740 30.424 29.700 -0.026 0.000 1.048 118 E HN 0.331 nan 8.360 nan 0.000 0.488 119 G N 0.799 109.556 108.800 -0.072 0.000 2.611 119 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.273 119 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.273 119 G C 0.554 175.421 174.900 -0.056 0.000 1.305 119 G CA -0.339 44.715 45.100 -0.077 0.000 1.010 119 G HN 0.049 nan 8.290 nan 0.000 0.509 120 E N -0.786 119.383 120.200 -0.052 0.000 2.077 120 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 120 E C 0.455 177.037 176.600 -0.029 0.000 0.989 120 E CA 0.992 57.372 56.400 -0.033 0.000 0.800 120 E CB 0.167 29.849 29.700 -0.029 0.000 0.746 120 E HN 0.454 nan 8.360 nan 0.000 0.452 121 E N 0.450 120.621 120.200 -0.049 0.000 2.165 121 E HA 0.301 4.651 4.350 -0.000 0.000 0.266 121 E C -0.731 175.828 176.600 -0.069 0.000 0.889 121 E CA -0.381 55.995 56.400 -0.040 0.000 0.756 121 E CB 1.022 30.695 29.700 -0.045 0.000 1.131 121 E HN 0.180 nan 8.360 nan 0.000 0.411 122 I N 0.757 121.306 120.570 -0.035 0.000 3.133 122 I HA 0.596 4.766 4.170 -0.000 0.000 0.311 122 I C -0.867 175.244 176.117 -0.010 0.000 1.072 122 I CA -1.101 60.171 61.300 -0.047 0.000 1.015 122 I CB 1.444 39.429 38.000 -0.024 0.000 1.233 122 I HN 0.311 nan 8.210 nan 0.000 0.473 123 I N 2.139 122.697 120.570 -0.020 0.000 2.377 123 I HA 0.615 4.785 4.170 -0.000 0.000 0.293 123 I C 0.353 176.525 176.117 0.092 0.000 0.987 123 I CA -0.171 61.151 61.300 0.037 0.000 1.185 123 I CB 0.975 38.962 38.000 -0.023 0.000 1.341 123 I HN 0.869 nan 8.210 nan 0.000 0.455 124 G N 4.899 113.808 108.800 0.181 0.000 2.563 124 G HA2 0.507 4.467 3.960 -0.000 0.000 0.302 124 G HA3 0.507 4.467 3.960 -0.000 0.000 0.302 124 G C -1.208 173.873 174.900 0.301 0.000 1.301 124 G CA -0.649 44.586 45.100 0.224 0.000 0.965 124 G HN 0.503 nan 8.290 nan 0.000 0.480 125 K N 1.172 121.753 120.400 0.301 0.000 2.240 125 K HA 0.574 4.893 4.320 -0.000 0.000 0.271 125 K C -1.067 175.595 176.600 0.104 0.000 1.018 125 K CA -0.614 55.774 56.287 0.169 0.000 0.874 125 K CB 0.835 33.366 32.500 0.051 0.000 1.098 125 K HN 0.255 nan 8.250 nan 0.000 0.458 126 I N 4.461 125.076 120.570 0.075 0.000 2.382 126 I HA 0.138 4.307 4.170 -0.000 0.000 0.285 126 I C -0.295 175.847 176.117 0.042 0.000 1.007 126 I CA -0.571 60.771 61.300 0.069 0.000 1.142 126 I CB 1.738 39.781 38.000 0.072 0.000 1.289 126 I HN 0.409 nan 8.210 nan 0.000 0.453 127 Q N 5.112 124.947 119.800 0.058 0.000 2.296 127 Q HA 0.331 4.671 4.340 -0.000 0.000 0.262 127 Q C -0.521 175.504 176.000 0.040 0.000 0.981 127 Q CA -0.315 55.485 55.803 -0.004 0.000 0.905 127 Q CB 1.939 30.666 28.738 -0.018 0.000 1.186 127 Q HN 0.381 nan 8.270 nan 0.000 0.399 128 V N 4.931 124.814 119.914 -0.052 0.000 2.383 128 V HA 0.187 4.307 4.120 -0.000 0.000 0.275 128 V C -0.423 175.619 176.094 -0.087 0.000 1.036 128 V CA -0.529 61.779 62.300 0.014 0.000 0.889 128 V CB -0.055 31.770 31.823 0.004 0.000 0.985 128 V HN 0.546 nan 8.190 nan 0.000 0.459 129 Y N 6.034 126.321 120.300 -0.021 0.000 2.335 129 Y HA 0.318 4.868 4.550 -0.000 0.000 0.323 129 Y C -1.190 174.697 175.900 -0.022 0.000 1.224 129 Y CA -2.095 55.993 58.100 -0.021 0.000 1.241 129 Y CB 0.555 39.004 38.460 -0.019 0.000 1.235 129 Y HN 0.431 nan 8.280 nan 0.000 0.492 130 P HA -0.226 nan 4.420 nan 0.000 0.217 130 P C 0.812 178.143 177.300 0.051 0.000 1.151 130 P CA 1.949 65.076 63.100 0.046 0.000 0.849 130 P CB 0.248 31.968 31.700 0.034 0.000 0.787 131 E N -0.741 119.504 120.200 0.076 0.000 2.502 131 E HA 0.026 4.376 4.350 -0.000 0.000 0.194 131 E C 0.447 177.067 176.600 0.033 0.000 1.062 131 E CA 0.126 56.552 56.400 0.042 0.000 0.867 131 E CB -0.438 29.280 29.700 0.030 0.000 0.888 131 E HN 0.060 nan 8.360 nan 0.000 0.510 132 S N 1.145 116.876 115.700 0.052 0.000 2.565 132 S HA 0.103 4.573 4.470 -0.000 0.000 0.276 132 S C 1.383 175.991 174.600 0.013 0.000 1.326 132 S CA -0.134 58.085 58.200 0.032 0.000 1.045 132 S CB 1.402 64.635 63.200 0.054 0.000 0.918 132 S HN 0.220 nan 8.310 nan 0.000 0.505 133 V N 4.868 124.782 119.914 -0.000 0.000 3.078 133 V HA -0.035 4.085 4.120 -0.000 0.000 0.265 133 V C 1.561 177.652 176.094 -0.005 0.000 1.122 133 V CA 1.742 64.039 62.300 -0.005 0.000 1.141 133 V CB -1.369 30.448 31.823 -0.010 0.000 0.735 133 V HN 0.891 nan 8.190 nan 0.000 0.498 134 I N -1.763 118.806 120.570 -0.001 0.000 3.419 134 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 134 I C 0.796 176.914 176.117 0.002 0.000 1.268 134 I CA -0.034 61.267 61.300 0.001 0.000 1.414 134 I CB -0.241 37.763 38.000 0.006 0.000 1.074 134 I HN 0.044 nan 8.210 nan 0.000 0.457 135 V N 4.051 123.966 119.914 0.001 0.000 2.540 135 V HA 0.264 4.384 4.120 -0.000 0.000 0.297 135 V C 1.459 177.540 176.094 -0.021 0.000 1.024 135 V CA 1.235 63.530 62.300 -0.008 0.000 1.105 135 V CB -0.190 31.629 31.823 -0.006 0.000 0.938 135 V HN 0.782 nan 8.190 nan 0.000 0.482 136 G N 4.167 112.946 108.800 -0.036 0.000 2.175 136 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 136 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 136 G C 0.107 174.984 174.900 -0.039 0.000 0.982 136 G CA 0.103 45.176 45.100 -0.045 0.000 0.641 136 G HN 0.610 nan 8.290 nan 0.000 0.527 137 K N 1.125 121.509 120.400 -0.027 0.000 2.156 137 K HA 0.610 4.930 4.320 -0.000 0.000 0.254 137 K C 0.721 177.316 176.600 -0.009 0.000 0.950 137 K CA -0.053 56.224 56.287 -0.016 0.000 0.849 137 K CB 1.491 33.987 32.500 -0.006 0.000 1.100 137 K HN 0.278 nan 8.250 nan 0.000 0.434 138 T N -1.235 113.317 114.554 -0.002 0.000 2.874 138 T HA 0.227 4.577 4.350 -0.000 0.000 0.281 138 T C 1.448 176.180 174.700 0.054 0.000 0.994 138 T CA -0.733 61.382 62.100 0.025 0.000 1.015 138 T CB 0.515 69.394 68.868 0.019 0.000 1.028 138 T HN 0.442 nan 8.240 nan 0.000 0.523 139 L N 1.060 122.346 121.223 0.105 0.000 2.093 139 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 139 L C 3.022 179.906 176.870 0.024 0.000 1.085 139 L CA 1.388 56.271 54.840 0.072 0.000 0.755 139 L CB -1.174 40.946 42.059 0.101 0.000 0.904 139 L HN 1.018 nan 8.230 nan 0.000 0.435 140 G N 0.334 109.156 108.800 0.037 0.000 2.476 140 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 140 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 140 G C 1.392 176.292 174.900 0.000 0.000 1.164 140 G CA 0.858 45.968 45.100 0.017 0.000 0.768 140 G HN 0.479 nan 8.290 nan 0.000 0.560 141 E N -0.018 120.183 120.200 0.003 0.000 2.216 141 E HA 0.085 4.434 4.350 -0.000 0.000 0.192 141 E C 2.521 179.114 176.600 -0.012 0.000 0.988 141 E CA 0.132 56.529 56.400 -0.004 0.000 0.834 141 E CB -0.068 29.630 29.700 -0.003 0.000 0.772 141 E HN 0.399 nan 8.360 nan 0.000 0.479 142 L N 0.774 121.989 121.223 -0.014 0.000 2.007 142 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 142 L C 0.744 177.587 176.870 -0.045 0.000 1.073 142 L CA 0.671 55.496 54.840 -0.023 0.000 0.744 142 L CB -0.154 41.896 42.059 -0.016 0.000 0.898 142 L HN 0.125 nan 8.230 nan 0.000 0.435 143 D N -0.195 120.161 120.400 -0.074 0.000 2.746 143 D HA -0.186 4.454 4.640 -0.000 0.000 0.241 143 D C 0.786 177.015 176.300 -0.117 0.000 1.140 143 D CA 0.294 54.224 54.000 -0.116 0.000 0.707 143 D CB -0.979 39.769 40.800 -0.086 0.000 1.034 143 D HN 0.201 nan 8.370 nan 0.000 0.423 144 L N 0.013 121.158 121.223 -0.129 0.000 2.191 144 L HA -0.102 4.237 4.340 -0.000 0.000 0.212 144 L C 2.751 179.547 176.870 -0.123 0.000 1.103 144 L CA 1.237 56.019 54.840 -0.098 0.000 0.769 144 L CB -0.527 41.485 42.059 -0.078 0.000 0.908 144 L HN 0.386 nan 8.230 nan 0.000 0.438 145 A N 0.251 122.922 122.820 -0.248 0.000 1.851 145 A HA -0.223 4.096 4.320 -0.000 0.000 0.216 145 A C 2.406 179.924 177.584 -0.111 0.000 1.195 145 A CA 2.567 54.444 52.037 -0.266 0.000 0.622 145 A CB -1.021 17.646 19.000 -0.554 0.000 0.831 145 A HN 0.350 nan 8.150 nan 0.000 0.444 146 T N 0.584 115.077 114.554 -0.102 0.000 2.708 146 T HA -0.112 4.237 4.350 -0.000 0.000 0.266 146 T C 1.770 176.461 174.700 -0.014 0.000 1.037 146 T CA 1.472 63.547 62.100 -0.042 0.000 1.146 146 T CB -0.384 68.460 68.868 -0.040 0.000 0.865 146 T HN 0.493 nan 8.240 nan 0.000 0.435 147 N N 0.777 119.470 118.700 -0.013 0.000 2.354 147 N HA -0.029 4.711 4.740 -0.000 0.000 0.179 147 N C 1.962 177.522 175.510 0.084 0.000 1.021 147 N CA 1.627 54.692 53.050 0.025 0.000 0.887 147 N CB -0.032 38.464 38.487 0.015 0.000 0.974 147 N HN 0.635 nan 8.380 nan 0.000 0.437 148 T N -5.081 109.520 114.554 0.079 0.000 2.969 148 T HA 0.340 4.690 4.350 -0.000 0.000 0.258 148 T C 1.100 175.881 174.700 0.135 0.000 0.962 148 T CA 0.540 62.755 62.100 0.192 0.000 0.903 148 T CB 0.849 69.788 68.868 0.118 0.000 1.177 148 T HN 0.158 nan 8.240 nan 0.000 0.511 149 G N 0.895 109.728 108.800 0.055 0.000 2.165 149 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.226 149 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.226 149 G C -0.239 174.699 174.900 0.063 0.000 1.035 149 G CA -0.158 44.973 45.100 0.052 0.000 0.744 149 G HN 0.934 nan 8.290 nan 0.000 0.501 150 V N -1.017 118.912 119.914 0.024 0.000 2.709 150 V HA 0.726 4.846 4.120 -0.000 0.000 0.308 150 V C -0.493 175.599 176.094 -0.004 0.000 1.062 150 V CA -1.095 61.240 62.300 0.058 0.000 0.901 150 V CB 1.945 33.807 31.823 0.065 0.000 1.003 150 V HN 0.298 nan 8.190 nan 0.000 0.425 151 W N 4.454 125.777 121.300 0.039 0.000 2.314 151 W HA 0.605 5.265 4.660 -0.000 0.000 0.310 151 W C -0.287 176.256 176.519 0.039 0.000 1.075 151 W CA -0.565 56.801 57.345 0.034 0.000 1.253 151 W CB 1.349 30.827 29.460 0.029 0.000 1.238 151 W HN 0.309 nan 8.180 nan 0.000 0.440 152 I N 7.073 127.776 120.570 0.222 0.000 2.363 152 I HA 0.015 4.184 4.170 -0.000 0.000 0.292 152 I C 1.199 177.440 176.117 0.207 0.000 1.075 152 I CA -0.024 61.374 61.300 0.163 0.000 1.333 152 I CB 0.075 38.110 38.000 0.058 0.000 1.415 152 I HN 0.592 nan 8.210 nan 0.000 0.502 153 I N 2.850 123.534 120.570 0.191 0.000 3.783 153 I HA 0.549 4.719 4.170 -0.000 0.000 0.310 153 I C 0.645 176.852 176.117 0.149 0.000 1.274 153 I CA 0.111 61.513 61.300 0.170 0.000 1.294 153 I CB 0.401 38.490 38.000 0.149 0.000 1.051 153 I HN 0.507 nan 8.210 nan 0.000 0.435 154 A N 0.291 123.183 122.820 0.120 0.000 2.567 154 A HA 0.718 5.037 4.320 -0.000 0.000 0.291 154 A C -1.468 176.151 177.584 0.059 0.000 1.048 154 A CA -0.455 51.635 52.037 0.088 0.000 0.661 154 A CB 1.415 20.528 19.000 0.188 0.000 1.288 154 A HN -0.045 nan 8.150 nan 0.000 0.424 155 V N 0.840 120.741 119.914 -0.021 0.000 2.686 155 V HA 0.694 4.814 4.120 -0.000 0.000 0.306 155 V C -0.342 175.672 176.094 -0.133 0.000 1.065 155 V CA -0.570 61.684 62.300 -0.076 0.000 0.894 155 V CB 1.834 33.507 31.823 -0.250 0.000 1.004 155 V HN 1.015 nan 8.190 nan 0.000 0.424 156 R N 3.731 124.022 120.500 -0.348 0.000 2.229 156 R HA 0.526 4.865 4.340 -0.000 0.000 0.332 156 R C -0.333 175.707 176.300 -0.433 0.000 0.989 156 R CA -0.318 55.283 56.100 -0.832 0.000 0.842 156 R CB 0.564 30.122 30.300 -1.236 0.000 1.119 156 R HN 0.724 nan 8.270 nan 0.000 0.456 157 R N 4.045 124.340 120.500 -0.342 0.000 2.335 157 R HA 0.392 4.731 4.340 -0.000 0.000 0.302 157 R C 0.062 176.239 176.300 -0.204 0.000 1.147 157 R CA 0.518 56.507 56.100 -0.186 0.000 1.111 157 R CB 0.292 30.561 30.300 -0.053 0.000 1.122 157 R HN 0.920 nan 8.270 nan 0.000 0.557 158 G N 3.552 112.221 108.800 -0.219 0.000 2.609 158 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.288 158 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.288 158 G C 0.246 175.013 174.900 -0.222 0.000 1.211 158 G CA 0.380 45.369 45.100 -0.184 0.000 0.963 158 G HN 0.553 nan 8.290 nan 0.000 0.541 159 K N 1.019 121.315 120.400 -0.173 0.000 2.373 159 K HA 0.316 4.636 4.320 -0.000 0.000 0.202 159 K C 0.893 177.394 176.600 -0.165 0.000 1.025 159 K CA -0.023 56.170 56.287 -0.156 0.000 1.115 159 K CB 0.792 33.242 32.500 -0.082 0.000 0.858 159 K HN 0.352 nan 8.250 nan 0.000 0.525 160 R N -0.220 120.152 120.500 -0.213 0.000 2.711 160 R HA 0.356 4.696 4.340 -0.000 0.000 0.284 160 R C -1.282 174.837 176.300 -0.301 0.000 0.968 160 R CA -0.694 55.310 56.100 -0.159 0.000 0.924 160 R CB 1.337 31.598 30.300 -0.064 0.000 1.162 160 R HN -0.012 nan 8.270 nan 0.000 0.465 161 W N 2.201 123.383 121.300 -0.196 0.000 2.606 161 W HA 0.472 5.132 4.660 -0.000 0.000 0.332 161 W C -0.697 175.516 176.519 -0.510 0.000 1.052 161 W CA -0.617 56.439 57.345 -0.482 0.000 1.223 161 W CB 1.260 30.230 29.460 -0.816 0.000 1.383 161 W HN 0.237 nan 8.180 nan 0.000 0.524 162 I N 3.839 124.259 120.570 -0.250 0.000 2.411 162 I HA 0.307 4.477 4.170 -0.000 0.000 0.284 162 I C -0.810 175.134 176.117 -0.288 0.000 1.012 162 I CA -0.721 60.469 61.300 -0.183 0.000 1.119 162 I CB 0.278 38.197 38.000 -0.136 0.000 1.261 162 I HN 0.135 nan 8.210 nan 0.000 0.448 163 F N 3.381 123.366 119.950 0.058 0.000 2.422 163 F HA 0.560 5.087 4.527 -0.000 0.000 0.333 163 F C 1.361 177.155 175.800 -0.011 0.000 1.095 163 F CA -0.790 57.216 58.000 0.009 0.000 1.038 163 F CB 1.652 40.639 39.000 -0.022 0.000 1.156 163 F HN 0.673 nan 8.300 nan 0.000 0.483 164 G N 3.068 111.974 108.800 0.177 0.000 2.372 164 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.290 164 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.290 164 G C -2.455 172.484 174.900 0.064 0.000 0.965 164 G CA -0.928 44.238 45.100 0.110 0.000 1.263 164 G HN 0.413 nan 8.290 nan 0.000 0.498 165 P HA 0.143 nan 4.420 nan 0.000 0.271 165 P C 0.422 177.750 177.300 0.046 0.000 1.216 165 P CA -0.361 62.691 63.100 -0.080 0.000 0.776 165 P CB 0.912 32.315 31.700 -0.494 0.000 0.881 166 N N 2.178 120.948 118.700 0.118 0.000 2.255 166 N HA 0.004 4.744 4.740 -0.000 0.000 0.253 166 N C 1.085 176.677 175.510 0.137 0.000 1.313 166 N CA -0.166 52.960 53.050 0.127 0.000 0.912 166 N CB 0.238 38.800 38.487 0.125 0.000 1.145 166 N HN 0.478 nan 8.380 nan 0.000 0.511 167 E N -0.177 120.085 120.200 0.104 0.000 2.481 167 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 167 E C 0.499 177.151 176.600 0.087 0.000 1.047 167 E CA 0.361 56.809 56.400 0.080 0.000 0.867 167 E CB -0.159 29.573 29.700 0.053 0.000 0.858 167 E HN 0.479 nan 8.360 nan 0.000 0.513 168 N N 0.060 118.823 118.700 0.106 0.000 2.353 168 N HA 0.026 4.766 4.740 -0.000 0.000 0.185 168 N C -0.283 175.283 175.510 0.092 0.000 1.098 168 N CA -0.353 52.745 53.050 0.080 0.000 0.872 168 N CB 0.259 38.786 38.487 0.067 0.000 0.970 168 N HN 0.014 nan 8.380 nan 0.000 0.467 169 F N 2.820 122.778 119.950 0.013 0.000 2.506 169 F HA 0.107 4.634 4.527 -0.000 0.000 0.371 169 F C 0.448 176.247 175.800 -0.001 0.000 1.078 169 F CA -0.158 57.848 58.000 0.009 0.000 1.195 169 F CB 0.454 39.465 39.000 0.017 0.000 1.099 169 F HN -0.284 nan 8.300 nan 0.000 0.548 170 K N 7.818 127.876 120.400 -0.571 0.000 2.213 170 K HA 0.421 4.741 4.320 -0.000 0.000 0.270 170 K C -0.569 175.764 176.600 -0.446 0.000 1.002 170 K CA -0.629 55.447 56.287 -0.352 0.000 0.868 170 K CB 0.728 33.075 32.500 -0.255 0.000 1.093 170 K HN 0.677 nan 8.250 nan 0.000 0.454 171 I N 4.383 124.877 120.570 -0.128 0.000 2.634 171 I HA 0.141 4.311 4.170 -0.000 0.000 0.284 171 I C 0.479 176.557 176.117 -0.066 0.000 1.124 171 I CA 0.029 61.319 61.300 -0.017 0.000 1.417 171 I CB 0.782 38.827 38.000 0.075 0.000 1.396 171 I HN 0.515 nan 8.210 nan 0.000 0.571 172 R N 3.922 124.393 120.500 -0.049 0.000 2.807 172 R HA 0.689 5.029 4.340 -0.000 0.000 0.276 172 R C -0.690 175.583 176.300 -0.044 0.000 0.979 172 R CA -1.011 55.052 56.100 -0.060 0.000 0.928 172 R CB 1.841 32.091 30.300 -0.084 0.000 1.191 172 R HN 0.712 nan 8.270 nan 0.000 0.471 173 A N 0.547 123.337 122.820 -0.050 0.000 2.498 173 A HA 0.420 4.740 4.320 -0.000 0.000 0.239 173 A C 1.222 178.748 177.584 -0.096 0.000 1.068 173 A CA 1.069 53.068 52.037 -0.063 0.000 0.766 173 A CB -0.356 18.612 19.000 -0.052 0.000 1.003 173 A HN 0.955 nan 8.150 nan 0.000 0.497 174 G N 1.615 110.328 108.800 -0.145 0.000 2.268 174 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.240 174 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.240 174 G C 0.069 174.882 174.900 -0.144 0.000 1.010 174 G CA 0.351 45.352 45.100 -0.165 0.000 0.618 174 G HN 0.843 nan 8.290 nan 0.000 0.516 175 D N 0.200 120.543 120.400 -0.096 0.000 2.400 175 D HA 0.442 5.081 4.640 -0.000 0.000 0.238 175 D C 0.370 176.615 176.300 -0.092 0.000 1.157 175 D CA 0.348 54.306 54.000 -0.069 0.000 0.889 175 D CB 1.610 42.423 40.800 0.022 0.000 1.199 175 D HN 0.236 nan 8.370 nan 0.000 0.436 176 V N 3.134 122.979 119.914 -0.116 0.000 2.376 176 V HA 0.251 4.371 4.120 -0.000 0.000 0.287 176 V C 0.078 176.137 176.094 -0.057 0.000 1.015 176 V CA -0.704 61.530 62.300 -0.110 0.000 0.834 176 V CB 1.082 32.793 31.823 -0.187 0.000 1.001 176 V HN 0.284 nan 8.190 nan 0.000 0.428 177 L N 5.500 126.724 121.223 0.001 0.000 2.312 177 L HA 0.557 4.897 4.340 -0.000 0.000 0.281 177 L C -0.495 176.429 176.870 0.091 0.000 1.070 177 L CA -0.569 54.297 54.840 0.042 0.000 0.805 177 L CB 1.182 43.271 42.059 0.051 0.000 1.174 177 L HN 0.369 nan 8.230 nan 0.000 0.434 178 I N 2.553 123.209 120.570 0.143 0.000 2.328 178 I HA 0.433 4.603 4.170 -0.000 0.000 0.287 178 I C 0.569 176.800 176.117 0.190 0.000 1.012 178 I CA -0.011 61.420 61.300 0.217 0.000 1.195 178 I CB 0.870 39.049 38.000 0.297 0.000 1.350 178 I HN 0.625 nan 8.210 nan 0.000 0.464 179 G N 6.035 114.946 108.800 0.185 0.000 2.473 179 G HA2 0.676 4.636 3.960 -0.000 0.000 0.321 179 G HA3 0.676 4.636 3.960 -0.000 0.000 0.321 179 G C -0.867 174.133 174.900 0.168 0.000 1.200 179 G CA -0.742 44.459 45.100 0.169 0.000 0.963 179 G HN 0.534 nan 8.290 nan 0.000 0.483 180 R N 0.261 120.871 120.500 0.184 0.000 2.562 180 R HA 0.710 5.050 4.340 -0.000 0.000 0.298 180 R C -0.051 176.349 176.300 0.167 0.000 0.961 180 R CA 0.075 56.267 56.100 0.154 0.000 0.881 180 R CB 1.741 32.129 30.300 0.146 0.000 1.159 180 R HN 1.071 nan 8.270 nan 0.000 0.450 181 G N 0.806 109.674 108.800 0.112 0.000 2.327 181 G HA2 0.051 4.011 3.960 -0.000 0.000 0.291 181 G HA3 0.051 4.011 3.960 -0.000 0.000 0.291 181 G C -0.924 174.015 174.900 0.065 0.000 1.290 181 G CA -0.382 44.783 45.100 0.108 0.000 0.857 181 G HN 0.642 nan 8.290 nan 0.000 0.520 182 T N -1.576 113.012 114.554 0.058 0.000 2.868 182 T HA 0.437 4.787 4.350 -0.000 0.000 0.292 182 T C 1.553 176.278 174.700 0.040 0.000 1.028 182 T CA 0.570 62.691 62.100 0.036 0.000 1.059 182 T CB 1.714 70.599 68.868 0.030 0.000 0.991 182 T HN 0.890 nan 8.240 nan 0.000 0.531 183 R N 1.135 121.651 120.500 0.028 0.000 2.094 183 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 183 R C 2.446 178.773 176.300 0.044 0.000 1.137 183 R CA 2.826 58.946 56.100 0.033 0.000 0.943 183 R CB -1.730 28.582 30.300 0.020 0.000 0.850 183 R HN 0.940 nan 8.270 nan 0.000 0.433 184 T N -1.850 112.725 114.554 0.035 0.000 2.720 184 T HA -0.114 4.235 4.350 -0.000 0.000 0.268 184 T C 2.158 176.898 174.700 0.068 0.000 1.037 184 T CA 1.674 63.796 62.100 0.038 0.000 1.144 184 T CB -0.697 68.177 68.868 0.010 0.000 0.864 184 T HN 0.218 nan 8.240 nan 0.000 0.444 185 S N 1.415 117.156 115.700 0.067 0.000 2.359 185 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 185 S C 2.062 176.738 174.600 0.127 0.000 1.035 185 S CA 1.154 59.416 58.200 0.104 0.000 1.018 185 S CB -0.472 62.779 63.200 0.084 0.000 0.876 185 S HN 0.370 nan 8.310 nan 0.000 0.448 186 I N 2.164 122.792 120.570 0.096 0.000 2.163 186 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 186 I C 1.898 178.069 176.117 0.089 0.000 1.085 186 I CA 1.547 62.902 61.300 0.090 0.000 1.347 186 I CB -1.494 36.556 38.000 0.084 0.000 1.044 186 I HN 0.209 nan 8.210 nan 0.000 0.408 187 D N -0.687 119.767 120.400 0.091 0.000 2.178 187 D HA -0.194 4.446 4.640 -0.000 0.000 0.201 187 D C 2.149 178.513 176.300 0.106 0.000 0.980 187 D CA 0.994 55.044 54.000 0.084 0.000 0.842 187 D CB -0.409 40.434 40.800 0.072 0.000 0.948 187 D HN 0.463 nan 8.370 nan 0.000 0.472 188 H N 0.030 119.112 119.070 0.020 0.000 2.293 188 H HA -0.107 4.448 4.556 -0.000 0.000 0.300 188 H C 2.128 177.466 175.328 0.017 0.000 1.082 188 H CA 0.882 56.938 56.048 0.014 0.000 1.308 188 H CB -0.127 29.642 29.762 0.011 0.000 1.375 188 H HN 0.050 nan 8.280 nan 0.000 0.495 189 L N 1.887 123.077 121.223 -0.055 0.000 2.127 189 L HA -0.160 4.179 4.340 -0.000 0.000 0.211 189 L C 2.217 179.051 176.870 -0.060 0.000 1.089 189 L CA 1.583 56.362 54.840 -0.102 0.000 0.757 189 L CB -0.484 41.571 42.059 -0.007 0.000 0.899 189 L HN 0.144 nan 8.230 nan 0.000 0.434 190 K N -0.823 119.572 120.400 -0.008 0.000 2.057 190 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 190 K C 1.968 178.556 176.600 -0.020 0.000 1.049 190 K CA 1.273 57.569 56.287 0.015 0.000 0.931 190 K CB -0.107 32.418 32.500 0.041 0.000 0.714 190 K HN 0.301 nan 8.250 nan 0.000 0.440 191 E N 0.960 121.130 120.200 -0.050 0.000 2.072 191 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 191 E C 2.037 178.581 176.600 -0.093 0.000 0.985 191 E CA 0.919 57.278 56.400 -0.068 0.000 0.801 191 E CB -0.153 29.521 29.700 -0.042 0.000 0.750 191 E HN 0.335 nan 8.360 nan 0.000 0.452 192 I N 0.979 121.464 120.570 -0.142 0.000 2.142 192 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 192 I C 2.446 178.531 176.117 -0.052 0.000 1.078 192 I CA 1.200 62.425 61.300 -0.125 0.000 1.343 192 I CB -0.422 37.469 38.000 -0.182 0.000 1.046 192 I HN 0.000 nan 8.210 nan 0.000 0.405 193 A N 0.566 123.373 122.820 -0.022 0.000 2.024 193 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 193 A C 2.289 179.939 177.584 0.111 0.000 1.164 193 A CA 1.928 53.996 52.037 0.053 0.000 0.643 193 A CB -0.554 18.492 19.000 0.077 0.000 0.806 193 A HN 0.321 nan 8.150 nan 0.000 0.451 194 R N -1.185 119.316 120.500 0.002 0.000 2.193 194 R HA 0.137 4.477 4.340 -0.000 0.000 0.213 194 R C 1.401 177.614 176.300 -0.145 0.000 1.055 194 R CA 1.356 57.346 56.100 -0.183 0.000 0.995 194 R CB -0.445 29.692 30.300 -0.273 0.000 0.893 194 R HN 0.855 nan 8.270 nan 0.000 0.459 195 G N -1.865 106.897 108.800 -0.064 0.000 2.195 195 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.246 195 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.246 195 G C 1.081 175.945 174.900 -0.060 0.000 0.984 195 G CA 0.560 45.633 45.100 -0.046 0.000 0.633 195 G HN 0.527 nan 8.290 nan 0.000 0.525 196 A N -0.260 122.511 122.820 -0.082 0.000 1.933 196 A HA 0.355 4.675 4.320 -0.000 0.000 0.218 196 A C 1.327 178.886 177.584 -0.042 0.000 1.175 196 A CA 1.456 53.454 52.037 -0.065 0.000 0.628 196 A CB -0.114 18.843 19.000 -0.072 0.000 0.814 196 A HN 0.845 nan 8.150 nan 0.000 0.444 197 I N 0.679 121.222 120.570 -0.046 0.000 2.347 197 I HA 0.185 4.354 4.170 -0.000 0.000 0.283 197 I C 0.283 176.379 176.117 -0.035 0.000 1.058 197 I CA -0.552 60.728 61.300 -0.032 0.000 1.202 197 I CB 1.009 38.981 38.000 -0.046 0.000 1.386 197 I HN 0.119 nan 8.210 nan 0.000 0.475 198 R N 5.512 125.999 120.500 -0.021 0.000 2.535 198 R HA 0.276 4.616 4.340 -0.000 0.000 0.233 198 R C -0.067 176.226 176.300 -0.011 0.000 1.202 198 R CA 0.051 56.141 56.100 -0.017 0.000 1.205 198 R CB -0.598 29.694 30.300 -0.012 0.000 1.153 198 R HN 0.552 nan 8.270 nan 0.000 0.512 199 V N -1.828 118.079 119.914 -0.011 0.000 2.851 199 V HA 0.663 4.783 4.120 -0.000 0.000 0.307 199 V C 0.386 176.480 176.094 0.001 0.000 1.129 199 V CA -0.635 61.664 62.300 -0.001 0.000 0.932 199 V CB 1.702 33.532 31.823 0.012 0.000 1.024 199 V HN -0.040 nan 8.190 nan 0.000 0.426 200 I N 1.914 122.486 120.570 0.002 0.000 5.993 200 I HA 1.053 5.223 4.170 -0.000 0.000 0.233 200 I C 1.059 177.195 176.117 0.032 0.000 0.825 200 I CA 0.234 61.539 61.300 0.010 0.000 2.082 200 I CB 0.402 38.397 38.000 -0.008 0.000 1.414 200 I HN 1.878 nan 8.210 nan 0.000 0.482 201 G N -2.378 106.433 108.800 0.019 0.000 2.600 201 G HA2 0.803 4.763 3.960 -0.000 0.000 0.293 201 G HA3 0.803 4.763 3.960 -0.000 0.000 0.293 201 G C -1.021 173.883 174.900 0.006 0.000 1.408 201 G CA 0.764 45.875 45.100 0.018 0.000 0.782 201 G HN 2.169 nan 8.290 nan 0.000 0.482 202 N N 0.000 118.703 118.700 0.005 0.000 1.763 202 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 202 N CA 0.000 nan 53.050 nan 0.000 0.885 202 N CB 0.000 nan 38.487 nan 0.000 1.341 202 N HN 0.000 nan 8.380 nan 0.000 0.667