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 3mba_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSAAEADLA GKSWAPVFAN KNANGLDFLV ALFEKFPDSA NFFADFKGKS DATA SEQUENCE VADIKASPKL RDVSSRIFTR LNEFVNNAAN AGKMSAMLSQ FAKEHVGFGV DATA SEQUENCE GSAQFENVRS MFPGFVASVA APPAGADAAW TKLFGLIIDA LKAAGA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.533 174.600 -0.112 0.000 1.055 1 S CA 0.000 58.138 58.200 -0.104 0.000 1.107 1 S CB 0.000 63.146 63.200 -0.091 0.000 0.593 2 L N 2.377 123.520 121.223 -0.132 0.000 2.352 2 L HA 0.743 5.083 4.340 -0.000 0.000 0.269 2 L C 0.910 177.713 176.870 -0.111 0.000 1.034 2 L CA -0.036 54.721 54.840 -0.138 0.000 0.806 2 L CB 1.738 43.681 42.059 -0.194 0.000 1.244 2 L HN 1.009 nan 8.230 nan 0.000 0.447 3 S N 0.638 116.279 115.700 -0.098 0.000 2.624 3 S HA 0.412 4.882 4.470 -0.000 0.000 0.263 3 S C 1.164 175.713 174.600 -0.086 0.000 1.287 3 S CA -0.058 58.095 58.200 -0.079 0.000 0.990 3 S CB 1.002 64.164 63.200 -0.063 0.000 0.950 3 S HN 0.725 nan 8.310 nan 0.000 0.561 4 A N 1.483 124.261 122.820 -0.070 0.000 1.972 4 A HA 0.169 4.489 4.320 -0.000 0.000 0.219 4 A C 2.365 179.907 177.584 -0.069 0.000 1.169 4 A CA 1.715 53.710 52.037 -0.069 0.000 0.635 4 A CB -1.663 17.306 19.000 -0.053 0.000 0.810 4 A HN 1.305 nan 8.150 nan 0.000 0.446 5 A N 0.111 122.895 122.820 -0.061 0.000 1.858 5 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 5 A C 1.928 179.469 177.584 -0.072 0.000 1.190 5 A CA 1.688 53.692 52.037 -0.055 0.000 0.617 5 A CB -0.613 18.360 19.000 -0.044 0.000 0.827 5 A HN 0.619 nan 8.150 nan 0.000 0.443 6 E N -0.218 119.929 120.200 -0.089 0.000 2.077 6 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 6 E C 2.272 178.767 176.600 -0.175 0.000 0.989 6 E CA 0.916 57.243 56.400 -0.121 0.000 0.800 6 E CB -0.321 29.302 29.700 -0.129 0.000 0.746 6 E HN 0.600 nan 8.360 nan 0.000 0.452 7 A N 1.722 124.438 122.820 -0.172 0.000 1.972 7 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 7 A C 1.628 179.105 177.584 -0.179 0.000 1.169 7 A CA 1.733 53.642 52.037 -0.213 0.000 0.635 7 A CB -0.329 18.564 19.000 -0.178 0.000 0.810 7 A HN 0.096 nan 8.150 nan 0.000 0.446 8 D N 0.057 120.387 120.400 -0.116 0.000 2.117 8 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 8 D C 1.951 178.216 176.300 -0.058 0.000 0.982 8 D CA 0.910 54.867 54.000 -0.071 0.000 0.828 8 D CB -0.317 40.457 40.800 -0.044 0.000 0.967 8 D HN 0.466 nan 8.370 nan 0.000 0.464 9 L N 0.650 121.828 121.223 -0.074 0.000 2.046 9 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 9 L C 2.523 179.356 176.870 -0.062 0.000 1.077 9 L CA 1.145 55.958 54.840 -0.045 0.000 0.747 9 L CB -0.420 41.612 42.059 -0.045 0.000 0.896 9 L HN -0.019 nan 8.230 nan 0.000 0.432 10 A N 0.252 122.929 122.820 -0.238 0.000 1.898 10 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 10 A C 2.398 179.924 177.584 -0.097 0.000 1.181 10 A CA 1.645 53.403 52.037 -0.466 0.000 0.620 10 A CB -1.162 17.254 19.000 -0.975 0.000 0.819 10 A HN 0.435 nan 8.150 nan 0.000 0.442 11 G N -0.559 108.196 108.800 -0.075 0.000 2.408 11 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 11 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 11 G C 1.632 176.650 174.900 0.197 0.000 1.150 11 G CA 1.293 46.446 45.100 0.088 0.000 0.776 11 G HN 0.464 nan 8.290 nan 0.000 0.542 12 K N 1.214 121.691 120.400 0.129 0.000 2.057 12 K HA -0.074 4.245 4.320 -0.000 0.000 0.207 12 K C 2.950 179.667 176.600 0.196 0.000 1.049 12 K CA 1.508 57.875 56.287 0.133 0.000 0.931 12 K CB -0.243 32.308 32.500 0.084 0.000 0.714 12 K HN 0.427 nan 8.250 nan 0.000 0.440 13 S N -0.568 115.304 115.700 0.286 0.000 2.436 13 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 13 S C 1.896 176.758 174.600 0.435 0.000 1.014 13 S CA 0.353 58.764 58.200 0.352 0.000 0.950 13 S CB -0.661 62.834 63.200 0.491 0.000 0.784 13 S HN 0.551 nan 8.310 nan 0.000 0.504 14 W N 2.349 123.851 121.300 0.337 0.000 2.476 14 W HA 0.073 4.733 4.660 0.000 0.000 0.281 14 W C 2.274 178.919 176.519 0.211 0.000 1.230 14 W CA 0.690 58.225 57.345 0.316 0.000 1.287 14 W CB -0.280 29.412 29.460 0.387 0.000 1.108 14 W HN 0.451 nan 8.180 nan 0.000 0.567 15 A N 2.005 124.925 122.820 0.167 0.000 1.884 15 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 15 A C -0.226 177.342 177.584 -0.027 0.000 1.197 15 A CA 2.338 54.404 52.037 0.049 0.000 0.637 15 A CB -2.255 16.804 19.000 0.099 0.000 0.827 15 A HN 0.233 nan 8.150 nan 0.000 0.450 16 P HA -0.092 nan 4.420 nan 0.000 0.216 16 P C 1.635 178.877 177.300 -0.097 0.000 1.150 16 P CA 1.379 64.455 63.100 -0.039 0.000 0.837 16 P CB -0.235 31.452 31.700 -0.022 0.000 0.786 17 V N -0.908 118.909 119.914 -0.161 0.000 2.244 17 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 17 V C 2.237 178.184 176.094 -0.244 0.000 1.042 17 V CA 1.650 63.821 62.300 -0.215 0.000 1.006 17 V CB -1.402 30.253 31.823 -0.280 0.000 0.641 17 V HN -0.033 nan 8.190 nan 0.000 0.446 18 F N 1.317 120.798 119.950 -0.782 0.000 2.365 18 F HA -0.021 4.506 4.527 0.000 0.000 0.300 18 F C 2.226 177.910 175.800 -0.194 0.000 1.090 18 F CA 0.506 58.159 58.000 -0.579 0.000 1.408 18 F CB -0.611 37.920 39.000 -0.782 0.000 1.060 18 F HN 0.072 nan 8.300 nan 0.000 0.534 19 A N -0.228 122.514 122.820 -0.131 0.000 1.948 19 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 19 A C 1.217 178.711 177.584 -0.151 0.000 1.177 19 A CA 1.824 53.795 52.037 -0.110 0.000 0.636 19 A CB -0.570 18.393 19.000 -0.060 0.000 0.815 19 A HN 0.406 nan 8.150 nan 0.000 0.449 20 N N -0.843 117.773 118.700 -0.140 0.000 2.886 20 N HA 0.158 4.898 4.740 -0.000 0.000 0.285 20 N C 0.446 175.886 175.510 -0.117 0.000 1.706 20 N CA -0.093 52.888 53.050 -0.116 0.000 0.904 20 N CB 1.152 39.595 38.487 -0.072 0.000 1.224 20 N HN 0.513 nan 8.380 nan 0.000 0.488 21 K N 1.274 121.543 120.400 -0.218 0.000 2.044 21 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 21 K C 1.219 177.734 176.600 -0.142 0.000 1.049 21 K CA 1.570 57.755 56.287 -0.170 0.000 0.927 21 K CB 0.227 32.499 32.500 -0.378 0.000 0.713 21 K HN 0.373 nan 8.250 nan 0.000 0.443 22 N N -0.233 118.392 118.700 -0.125 0.000 2.025 22 N HA -0.194 4.546 4.740 -0.000 0.000 0.194 22 N C 1.904 177.342 175.510 -0.119 0.000 1.044 22 N CA 1.169 54.156 53.050 -0.105 0.000 0.851 22 N CB -0.223 38.222 38.487 -0.070 0.000 1.036 22 N HN 0.246 nan 8.380 nan 0.000 0.422 23 A N 1.624 124.390 122.820 -0.091 0.000 1.877 23 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 23 A C 1.916 179.462 177.584 -0.062 0.000 1.186 23 A CA 1.403 53.398 52.037 -0.070 0.000 0.620 23 A CB -0.434 18.537 19.000 -0.049 0.000 0.822 23 A HN 0.250 nan 8.150 nan 0.000 0.443 24 N N 0.133 118.806 118.700 -0.045 0.000 2.216 24 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 24 N C 1.841 177.258 175.510 -0.155 0.000 1.017 24 N CA 1.340 54.443 53.050 0.088 0.000 0.861 24 N CB -0.777 37.858 38.487 0.246 0.000 0.986 24 N HN 0.468 nan 8.380 nan 0.000 0.428 25 G N 1.387 109.763 108.800 -0.706 0.000 2.433 25 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 25 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 25 G C 1.531 176.129 174.900 -0.503 0.000 1.186 25 G CA 0.437 44.735 45.100 -1.336 0.000 0.779 25 G HN 0.134 nan 8.290 nan 0.000 0.543 26 L N 0.891 121.947 121.223 -0.279 0.000 2.042 26 L HA -0.015 4.324 4.340 -0.000 0.000 0.210 26 L C 2.345 179.114 176.870 -0.169 0.000 1.076 26 L CA 1.799 56.528 54.840 -0.185 0.000 0.749 26 L CB -0.799 41.185 42.059 -0.124 0.000 0.893 26 L HN 0.173 nan 8.230 nan 0.000 0.432 27 D N -1.696 118.659 120.400 -0.074 0.000 2.178 27 D HA -0.246 4.394 4.640 -0.000 0.000 0.201 27 D C 1.981 178.265 176.300 -0.028 0.000 0.980 27 D CA 0.895 54.912 54.000 0.029 0.000 0.842 27 D CB -0.068 40.863 40.800 0.217 0.000 0.948 27 D HN 0.281 nan 8.370 nan 0.000 0.472 28 F N 0.465 120.205 119.950 -0.350 0.000 2.146 28 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 28 F C 1.740 177.235 175.800 -0.509 0.000 1.096 28 F CA 0.784 58.307 58.000 -0.795 0.000 1.275 28 F CB -0.335 38.255 39.000 -0.684 0.000 1.008 28 F HN -0.076 nan 8.300 nan 0.000 0.480 29 L N 0.054 120.879 121.223 -0.664 0.000 2.017 29 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 29 L C 2.487 178.712 176.870 -1.075 0.000 1.073 29 L CA 1.474 55.711 54.840 -1.005 0.000 0.745 29 L CB -1.102 40.508 42.059 -0.750 0.000 0.894 29 L HN 0.073 nan 8.230 nan 0.000 0.432 30 V N -0.307 119.251 119.914 -0.593 0.000 2.287 30 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 30 V C 2.723 178.649 176.094 -0.281 0.000 1.053 30 V CA 1.697 63.786 62.300 -0.352 0.000 1.027 30 V CB -1.244 30.465 31.823 -0.189 0.000 0.646 30 V HN 0.561 nan 8.190 nan 0.000 0.447 31 A N -0.402 122.252 122.820 -0.276 0.000 1.908 31 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 31 A C 2.165 179.626 177.584 -0.204 0.000 1.181 31 A CA 2.211 54.145 52.037 -0.171 0.000 0.627 31 A CB -0.568 18.392 19.000 -0.067 0.000 0.818 31 A HN 0.459 nan 8.150 nan 0.000 0.445 32 L N -1.325 119.646 121.223 -0.420 0.000 1.994 32 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 32 L C 2.159 179.060 176.870 0.052 0.000 1.071 32 L CA 1.988 56.669 54.840 -0.264 0.000 0.745 32 L CB -0.811 40.865 42.059 -0.638 0.000 0.892 32 L HN 0.337 nan 8.230 nan 0.000 0.431 33 F N 0.490 120.358 119.950 -0.137 0.000 2.202 33 F HA -0.164 4.363 4.527 -0.000 0.000 0.301 33 F C 2.533 178.285 175.800 -0.080 0.000 1.082 33 F CA 1.189 59.136 58.000 -0.089 0.000 1.313 33 F CB -1.083 37.816 39.000 -0.168 0.000 1.024 33 F HN 0.312 nan 8.300 nan 0.000 0.495 34 E N 0.162 120.405 120.200 0.072 0.000 2.046 34 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 34 E C 2.010 178.551 176.600 -0.098 0.000 0.982 34 E CA 1.044 57.433 56.400 -0.018 0.000 0.800 34 E CB -0.109 29.561 29.700 -0.049 0.000 0.756 34 E HN 0.397 nan 8.360 nan 0.000 0.449 35 K N -0.225 120.068 120.400 -0.179 0.000 2.305 35 K HA 0.025 4.345 4.320 -0.000 0.000 0.199 35 K C 0.001 176.080 176.600 -0.867 0.000 1.047 35 K CA 0.543 56.513 56.287 -0.528 0.000 0.976 35 K CB 0.345 32.464 32.500 -0.635 0.000 0.765 35 K HN 0.015 nan 8.250 nan 0.000 0.474 36 F N 0.590 120.563 119.950 0.038 0.000 2.769 36 F HA 0.245 4.772 4.527 -0.000 0.000 0.358 36 F C -2.120 173.739 175.800 0.098 0.000 1.285 36 F CA -2.372 55.663 58.000 0.059 0.000 1.199 36 F CB 1.452 40.479 39.000 0.046 0.000 1.558 36 F HN -0.180 nan 8.300 nan 0.000 0.583 37 P HA -0.224 nan 4.420 nan 0.000 0.217 37 P C 1.343 178.704 177.300 0.101 0.000 1.148 37 P CA 1.736 64.891 63.100 0.091 0.000 0.828 37 P CB 0.147 31.865 31.700 0.030 0.000 0.783 38 D N 0.143 120.638 120.400 0.158 0.000 2.265 38 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 38 D C 1.650 178.120 176.300 0.284 0.000 0.977 38 D CA 1.630 55.730 54.000 0.167 0.000 0.871 38 D CB -0.725 40.196 40.800 0.201 0.000 0.925 38 D HN 0.295 nan 8.370 nan 0.000 0.485 39 S N 1.049 116.966 115.700 0.361 0.000 2.419 39 S HA -0.016 4.454 4.470 -0.000 0.000 0.233 39 S C 2.295 177.195 174.600 0.499 0.000 1.016 39 S CA 0.886 59.400 58.200 0.524 0.000 0.974 39 S CB -0.362 63.093 63.200 0.426 0.000 0.786 39 S HN 0.392 nan 8.310 nan 0.000 0.492 40 A N 2.538 125.378 122.820 0.033 0.000 1.972 40 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 40 A C 2.057 179.688 177.584 0.077 0.000 1.169 40 A CA 1.464 53.322 52.037 -0.297 0.000 0.635 40 A CB -0.841 17.760 19.000 -0.666 0.000 0.810 40 A HN 0.556 nan 8.150 nan 0.000 0.446 41 N N -0.833 117.888 118.700 0.035 0.000 2.443 41 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 41 N C 0.961 176.382 175.510 -0.149 0.000 1.037 41 N CA 0.938 53.933 53.050 -0.092 0.000 0.896 41 N CB -0.509 37.836 38.487 -0.237 0.000 0.959 41 N HN 0.569 nan 8.380 nan 0.000 0.442 42 F N -0.548 119.447 119.950 0.075 0.000 2.456 42 F HA 0.121 4.647 4.527 -0.000 0.000 0.298 42 F C 0.495 176.210 175.800 -0.141 0.000 1.104 42 F CA 0.189 58.166 58.000 -0.038 0.000 1.435 42 F CB -0.174 38.764 39.000 -0.104 0.000 1.078 42 F HN -0.158 nan 8.300 nan 0.000 0.546 43 F N -0.239 119.800 119.950 0.149 0.000 2.420 43 F HA 0.381 4.908 4.527 -0.000 0.000 0.352 43 F C 1.286 177.007 175.800 -0.132 0.000 1.108 43 F CA -0.561 57.432 58.000 -0.012 0.000 1.162 43 F CB 0.865 39.884 39.000 0.032 0.000 1.118 43 F HN -0.123 nan 8.300 nan 0.000 0.510 44 A N 2.328 125.125 122.820 -0.038 0.000 1.908 44 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 44 A C 1.970 179.483 177.584 -0.118 0.000 1.181 44 A CA 1.940 53.929 52.037 -0.079 0.000 0.627 44 A CB -0.442 18.494 19.000 -0.107 0.000 0.818 44 A HN 0.752 nan 8.150 nan 0.000 0.445 45 D N -1.147 119.089 120.400 -0.273 0.000 2.219 45 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 45 D C 1.086 177.202 176.300 -0.307 0.000 0.970 45 D CA 1.035 54.780 54.000 -0.424 0.000 0.851 45 D CB -0.213 40.114 40.800 -0.789 0.000 0.943 45 D HN 0.661 nan 8.370 nan 0.000 0.488 46 F N -0.003 119.964 119.950 0.028 0.000 2.682 46 F HA 0.126 4.653 4.527 -0.000 0.000 0.308 46 F C 1.143 176.891 175.800 -0.087 0.000 1.093 46 F CA -0.857 57.102 58.000 -0.068 0.000 1.244 46 F CB 0.619 39.498 39.000 -0.202 0.000 1.052 46 F HN -0.373 nan 8.300 nan 0.000 0.573 47 K N 1.539 121.990 120.400 0.085 0.000 2.484 47 K HA 0.125 4.445 4.320 -0.000 0.000 0.280 47 K C 1.131 177.732 176.600 0.003 0.000 1.013 47 K CA 1.247 57.544 56.287 0.017 0.000 1.029 47 K CB 0.602 33.092 32.500 -0.016 0.000 0.902 47 K HN 0.454 nan 8.250 nan 0.000 0.481 48 G N 3.988 112.774 108.800 -0.022 0.000 2.363 48 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.238 48 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.238 48 G C -0.042 174.846 174.900 -0.020 0.000 1.062 48 G CA 0.466 45.552 45.100 -0.022 0.000 0.629 48 G HN 0.623 nan 8.290 nan 0.000 0.514 49 K N 1.566 121.961 120.400 -0.008 0.000 2.276 49 K HA 0.483 4.803 4.320 -0.000 0.000 0.259 49 K C 0.948 177.516 176.600 -0.053 0.000 1.001 49 K CA 0.439 56.718 56.287 -0.014 0.000 0.927 49 K CB 0.881 33.394 32.500 0.022 0.000 0.969 49 K HN 0.563 nan 8.250 nan 0.000 0.490 50 S N -0.292 115.379 115.700 -0.048 0.000 2.672 50 S HA 0.118 4.588 4.470 -0.000 0.000 0.276 50 S C 1.321 175.877 174.600 -0.073 0.000 1.207 50 S CA -0.999 57.167 58.200 -0.057 0.000 1.002 50 S CB 1.359 64.536 63.200 -0.038 0.000 0.998 50 S HN 0.312 nan 8.310 nan 0.000 0.542 51 V N 1.418 121.294 119.914 -0.063 0.000 2.453 51 V HA -0.197 3.922 4.120 -0.000 0.000 0.252 51 V C 2.831 178.890 176.094 -0.059 0.000 1.068 51 V CA 2.373 64.641 62.300 -0.054 0.000 1.070 51 V CB -1.746 30.062 31.823 -0.025 0.000 0.664 51 V HN 0.988 nan 8.190 nan 0.000 0.461 52 A N -0.463 122.329 122.820 -0.047 0.000 1.898 52 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 52 A C 2.067 179.627 177.584 -0.040 0.000 1.181 52 A CA 1.715 53.728 52.037 -0.040 0.000 0.620 52 A CB -0.500 18.482 19.000 -0.030 0.000 0.819 52 A HN 0.519 nan 8.150 nan 0.000 0.442 53 D N 0.089 120.466 120.400 -0.037 0.000 2.117 53 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 53 D C 1.884 178.165 176.300 -0.032 0.000 0.987 53 D CA 1.266 55.253 54.000 -0.022 0.000 0.829 53 D CB -0.268 40.525 40.800 -0.011 0.000 0.961 53 D HN 0.514 nan 8.370 nan 0.000 0.460 54 I N 0.964 121.481 120.570 -0.089 0.000 2.179 54 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 54 I C 2.421 178.444 176.117 -0.157 0.000 1.088 54 I CA 1.070 62.249 61.300 -0.202 0.000 1.357 54 I CB -0.088 37.681 38.000 -0.384 0.000 1.051 54 I HN -0.110 nan 8.210 nan 0.000 0.409 55 K N 0.650 120.983 120.400 -0.111 0.000 2.152 55 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 55 K C 1.950 178.521 176.600 -0.049 0.000 1.048 55 K CA 1.504 57.741 56.287 -0.084 0.000 0.933 55 K CB -0.163 32.298 32.500 -0.065 0.000 0.721 55 K HN 0.334 nan 8.250 nan 0.000 0.447 56 A N 0.722 123.523 122.820 -0.032 0.000 2.251 56 A HA 0.025 4.345 4.320 -0.000 0.000 0.209 56 A C 0.881 178.471 177.584 0.010 0.000 1.187 56 A CA -0.021 52.009 52.037 -0.011 0.000 0.823 56 A CB 0.122 19.117 19.000 -0.009 0.000 0.846 56 A HN 0.139 nan 8.150 nan 0.000 0.486 57 S N 0.882 116.597 115.700 0.025 0.000 2.510 57 S HA 0.297 4.767 4.470 -0.000 0.000 0.279 57 S C -1.420 173.227 174.600 0.078 0.000 1.284 57 S CA -1.139 57.108 58.200 0.079 0.000 1.059 57 S CB 0.680 63.985 63.200 0.175 0.000 0.901 57 S HN 0.226 nan 8.310 nan 0.000 0.491 58 P HA 0.058 nan 4.420 nan 0.000 0.234 58 P C 0.346 177.691 177.300 0.075 0.000 1.167 58 P CA 0.804 63.937 63.100 0.055 0.000 0.763 58 P CB 0.084 31.809 31.700 0.042 0.000 0.835 59 K N -1.143 119.328 120.400 0.119 0.000 2.361 59 K HA 0.094 4.413 4.320 -0.000 0.000 0.194 59 K C 1.694 178.423 176.600 0.214 0.000 1.032 59 K CA -0.088 56.281 56.287 0.136 0.000 1.048 59 K CB -0.333 32.239 32.500 0.119 0.000 0.842 59 K HN 0.037 nan 8.250 nan 0.000 0.526 60 L N 1.899 123.258 121.223 0.226 0.000 2.013 60 L HA -0.213 4.126 4.340 -0.000 0.000 0.212 60 L C 2.362 179.301 176.870 0.115 0.000 1.073 60 L CA 1.821 56.774 54.840 0.188 0.000 0.753 60 L CB -0.366 41.704 42.059 0.018 0.000 0.890 60 L HN -0.022 nan 8.230 nan 0.000 0.432 61 R N 0.004 120.546 120.500 0.070 0.000 2.091 61 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 61 R C 1.904 178.250 176.300 0.077 0.000 1.136 61 R CA 1.993 58.121 56.100 0.045 0.000 0.959 61 R CB -0.937 29.380 30.300 0.028 0.000 0.856 61 R HN 0.461 nan 8.270 nan 0.000 0.437 62 D N -0.824 119.634 120.400 0.096 0.000 2.117 62 D HA -0.113 4.526 4.640 -0.000 0.000 0.197 62 D C 1.841 178.227 176.300 0.144 0.000 0.987 62 D CA 1.551 55.614 54.000 0.105 0.000 0.829 62 D CB -0.063 40.788 40.800 0.086 0.000 0.961 62 D HN 0.093 nan 8.370 nan 0.000 0.460 63 V N 0.673 120.690 119.914 0.173 0.000 2.270 63 V HA -0.214 3.905 4.120 -0.000 0.000 0.245 63 V C 2.532 178.768 176.094 0.236 0.000 1.043 63 V CA 1.997 64.437 62.300 0.233 0.000 1.014 63 V CB -0.792 31.206 31.823 0.291 0.000 0.645 63 V HN 0.297 nan 8.190 nan 0.000 0.447 64 S N 1.008 116.796 115.700 0.147 0.000 2.406 64 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 64 S C 2.088 176.780 174.600 0.153 0.000 1.020 64 S CA 1.503 59.766 58.200 0.105 0.000 0.965 64 S CB -0.518 62.645 63.200 -0.062 0.000 0.798 64 S HN 0.713 nan 8.310 nan 0.000 0.488 65 S N 3.369 119.158 115.700 0.149 0.000 2.387 65 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 65 S C 2.085 176.870 174.600 0.308 0.000 1.026 65 S CA 0.736 59.058 58.200 0.204 0.000 0.972 65 S CB -0.747 62.541 63.200 0.146 0.000 0.814 65 S HN 0.849 nan 8.310 nan 0.000 0.477 66 R N 1.424 122.092 120.500 0.280 0.000 2.120 66 R HA 0.085 4.425 4.340 -0.000 0.000 0.234 66 R C 2.081 178.619 176.300 0.396 0.000 1.123 66 R CA 1.488 57.769 56.100 0.302 0.000 0.975 66 R CB -0.721 29.735 30.300 0.261 0.000 0.866 66 R HN 0.439 nan 8.270 nan 0.000 0.446 67 I N 0.087 120.936 120.570 0.464 0.000 2.233 67 I HA -0.155 4.015 4.170 -0.000 0.000 0.243 67 I C 2.036 178.535 176.117 0.637 0.000 1.093 67 I CA 1.288 62.928 61.300 0.568 0.000 1.380 67 I CB -0.226 38.150 38.000 0.628 0.000 1.067 67 I HN 0.110 nan 8.210 nan 0.000 0.413 68 F N 0.746 120.940 119.950 0.407 0.000 2.259 68 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 68 F C 2.634 178.781 175.800 0.579 0.000 1.088 68 F CA 0.966 59.297 58.000 0.551 0.000 1.358 68 F CB -0.128 39.215 39.000 0.572 0.000 1.040 68 F HN 0.017 nan 8.300 nan 0.000 0.505 69 T N -0.541 114.378 114.554 0.608 0.000 2.737 69 T HA -0.217 4.132 4.350 -0.000 0.000 0.265 69 T C 1.901 176.762 174.700 0.269 0.000 1.038 69 T CA 1.285 63.654 62.100 0.450 0.000 1.144 69 T CB -0.230 68.846 68.868 0.346 0.000 0.866 69 T HN 0.043 nan 8.240 nan 0.000 0.434 70 R N 1.033 121.694 120.500 0.269 0.000 2.075 70 R HA 0.147 4.487 4.340 -0.000 0.000 0.232 70 R C 2.268 178.625 176.300 0.095 0.000 1.126 70 R CA 1.177 57.380 56.100 0.170 0.000 0.963 70 R CB -1.003 29.479 30.300 0.304 0.000 0.858 70 R HN 0.347 nan 8.270 nan 0.000 0.435 71 L N 0.613 121.918 121.223 0.136 0.000 2.083 71 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 71 L C 1.872 178.546 176.870 -0.327 0.000 1.083 71 L CA 1.941 56.725 54.840 -0.095 0.000 0.752 71 L CB -0.502 41.374 42.059 -0.305 0.000 0.899 71 L HN 0.369 nan 8.230 nan 0.000 0.433 72 N N -0.172 118.402 118.700 -0.211 0.000 2.120 72 N HA -0.230 4.510 4.740 -0.000 0.000 0.188 72 N C 1.719 177.071 175.510 -0.263 0.000 1.024 72 N CA 1.310 54.174 53.050 -0.310 0.000 0.852 72 N CB 0.082 38.322 38.487 -0.412 0.000 1.003 72 N HN 0.154 nan 8.380 nan 0.000 0.424 73 E N -0.271 119.814 120.200 -0.193 0.000 2.110 73 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 73 E C 1.824 178.244 176.600 -0.301 0.000 0.988 73 E CA 0.781 57.045 56.400 -0.228 0.000 0.804 73 E CB -0.509 29.049 29.700 -0.237 0.000 0.745 73 E HN 0.514 nan 8.360 nan 0.000 0.458 74 F N 0.234 120.000 119.950 -0.307 0.000 2.146 74 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 74 F C 2.416 177.964 175.800 -0.420 0.000 1.096 74 F CA 0.640 58.414 58.000 -0.377 0.000 1.275 74 F CB -0.121 38.584 39.000 -0.492 0.000 1.008 74 F HN -0.124 nan 8.300 nan 0.000 0.480 75 V N -0.059 119.669 119.914 -0.310 0.000 2.358 75 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 75 V C 1.921 177.852 176.094 -0.272 0.000 1.047 75 V CA 1.773 63.824 62.300 -0.416 0.000 1.035 75 V CB -0.654 30.827 31.823 -0.570 0.000 0.658 75 V HN 0.310 nan 8.190 nan 0.000 0.452 76 N N 0.890 119.460 118.700 -0.216 0.000 2.289 76 N HA -0.121 4.618 4.740 -0.000 0.000 0.184 76 N C 1.366 176.793 175.510 -0.138 0.000 1.016 76 N CA 1.475 54.436 53.050 -0.148 0.000 0.872 76 N CB -0.405 38.008 38.487 -0.122 0.000 0.973 76 N HN 0.657 nan 8.380 nan 0.000 0.433 77 N N -0.657 117.949 118.700 -0.156 0.000 2.184 77 N HA 0.252 4.992 4.740 -0.000 0.000 0.206 77 N C 1.267 176.699 175.510 -0.130 0.000 1.151 77 N CA 0.122 53.091 53.050 -0.135 0.000 0.878 77 N CB 0.503 38.900 38.487 -0.149 0.000 1.014 77 N HN 0.059 nan 8.380 nan 0.000 0.512 78 A N 1.165 123.890 122.820 -0.159 0.000 1.958 78 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 78 A C 2.151 179.644 177.584 -0.152 0.000 1.178 78 A CA 1.992 53.922 52.037 -0.177 0.000 0.642 78 A CB -0.613 18.226 19.000 -0.269 0.000 0.816 78 A HN 0.352 nan 8.150 nan 0.000 0.453 79 A N -1.217 121.522 122.820 -0.134 0.000 2.251 79 A HA 0.146 4.466 4.320 -0.000 0.000 0.209 79 A C 0.817 178.348 177.584 -0.087 0.000 1.187 79 A CA 0.274 52.246 52.037 -0.110 0.000 0.823 79 A CB -0.301 18.639 19.000 -0.100 0.000 0.846 79 A HN 0.407 nan 8.150 nan 0.000 0.486 80 N N 0.405 119.054 118.700 -0.086 0.000 2.558 80 N HA 0.440 5.180 4.740 -0.000 0.000 0.242 80 N C 0.826 176.295 175.510 -0.067 0.000 0.979 80 N CA 0.430 53.438 53.050 -0.071 0.000 0.931 80 N CB 1.273 39.718 38.487 -0.070 0.000 1.122 80 N HN 0.073 nan 8.380 nan 0.000 0.508 81 A N 2.876 125.659 122.820 -0.061 0.000 2.032 81 A HA -0.076 4.244 4.320 -0.000 0.000 0.221 81 A C 1.858 179.414 177.584 -0.047 0.000 1.165 81 A CA 1.971 53.975 52.037 -0.054 0.000 0.645 81 A CB -0.722 18.249 19.000 -0.049 0.000 0.807 81 A HN 0.656 nan 8.150 nan 0.000 0.453 82 G N -0.539 108.234 108.800 -0.046 0.000 2.414 82 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 82 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 82 G C 1.666 176.539 174.900 -0.045 0.000 1.188 82 G CA 1.099 46.174 45.100 -0.041 0.000 0.783 82 G HN 0.527 nan 8.290 nan 0.000 0.537 83 K N -0.543 119.823 120.400 -0.057 0.000 2.148 83 K HA 0.130 4.450 4.320 -0.000 0.000 0.204 83 K C 2.618 179.174 176.600 -0.074 0.000 1.050 83 K CA 0.705 56.949 56.287 -0.072 0.000 0.942 83 K CB -0.121 32.325 32.500 -0.089 0.000 0.724 83 K HN 0.111 nan 8.250 nan 0.000 0.446 84 M N 0.479 120.044 119.600 -0.058 0.000 2.159 84 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 84 M C 2.093 178.390 176.300 -0.005 0.000 1.063 84 M CA 1.479 56.764 55.300 -0.026 0.000 1.110 84 M CB -0.902 31.675 32.600 -0.037 0.000 1.374 84 M HN 0.021 nan 8.290 nan 0.000 0.411 85 S N 0.876 116.563 115.700 -0.021 0.000 2.365 85 S HA -0.162 4.307 4.470 -0.000 0.000 0.221 85 S C 2.019 176.618 174.600 -0.003 0.000 1.037 85 S CA 1.828 60.019 58.200 -0.014 0.000 1.060 85 S CB -0.407 62.780 63.200 -0.021 0.000 0.974 85 S HN 0.596 nan 8.310 nan 0.000 0.427 86 A N 0.704 123.515 122.820 -0.015 0.000 1.930 86 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 86 A C 2.158 179.740 177.584 -0.002 0.000 1.175 86 A CA 1.245 53.276 52.037 -0.011 0.000 0.627 86 A CB -0.525 18.458 19.000 -0.028 0.000 0.815 86 A HN 0.469 nan 8.150 nan 0.000 0.443 87 M N -0.614 118.966 119.600 -0.033 0.000 2.067 87 M HA -0.114 4.366 4.480 -0.000 0.000 0.260 87 M C 2.128 178.501 176.300 0.122 0.000 1.069 87 M CA 1.536 56.788 55.300 -0.080 0.000 1.117 87 M CB -0.423 32.010 32.600 -0.280 0.000 1.334 87 M HN 0.421 nan 8.290 nan 0.000 0.407 88 L N -1.121 120.210 121.223 0.181 0.000 2.042 88 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 88 L C 2.550 179.523 176.870 0.171 0.000 1.076 88 L CA 1.051 56.011 54.840 0.201 0.000 0.749 88 L CB -0.713 41.386 42.059 0.067 0.000 0.893 88 L HN 0.275 nan 8.230 nan 0.000 0.432 89 S N -0.517 115.241 115.700 0.097 0.000 2.351 89 S HA -0.295 4.175 4.470 -0.000 0.000 0.220 89 S C 1.892 176.542 174.600 0.083 0.000 1.035 89 S CA 1.786 60.024 58.200 0.064 0.000 1.031 89 S CB -0.238 62.980 63.200 0.029 0.000 0.928 89 S HN 0.397 nan 8.310 nan 0.000 0.433 90 Q N 0.419 120.275 119.800 0.093 0.000 2.084 90 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 90 Q C 1.781 177.879 176.000 0.164 0.000 0.978 90 Q CA 1.684 57.542 55.803 0.092 0.000 0.844 90 Q CB -0.595 28.187 28.738 0.074 0.000 0.898 90 Q HN 0.504 nan 8.270 nan 0.000 0.426 91 F N 0.356 120.369 119.950 0.106 0.000 2.069 91 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 91 F C 2.015 177.917 175.800 0.170 0.000 1.113 91 F CA 1.746 59.865 58.000 0.199 0.000 1.214 91 F CB -0.852 38.307 39.000 0.265 0.000 0.978 91 F HN 0.178 nan 8.300 nan 0.000 0.474 92 A N 0.022 122.938 122.820 0.159 0.000 1.908 92 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 92 A C 2.308 179.864 177.584 -0.046 0.000 1.181 92 A CA 1.949 53.988 52.037 0.004 0.000 0.627 92 A CB -0.825 18.189 19.000 0.024 0.000 0.818 92 A HN 0.449 nan 8.150 nan 0.000 0.445 93 K N -0.475 119.904 120.400 -0.034 0.000 2.032 93 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 93 K C 2.079 178.570 176.600 -0.182 0.000 1.048 93 K CA 1.835 58.072 56.287 -0.082 0.000 0.927 93 K CB -0.185 32.283 32.500 -0.053 0.000 0.712 93 K HN 0.668 nan 8.250 nan 0.000 0.441 94 E N -0.620 119.469 120.200 -0.185 0.000 2.017 94 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 94 E C 2.071 178.295 176.600 -0.626 0.000 0.997 94 E CA 1.511 57.688 56.400 -0.372 0.000 0.804 94 E CB -0.199 29.402 29.700 -0.165 0.000 0.757 94 E HN 0.403 nan 8.360 nan 0.000 0.448 95 H N -0.005 118.881 119.070 -0.307 0.000 2.352 95 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 95 H C 2.155 177.409 175.328 -0.123 0.000 1.097 95 H CA 1.326 57.298 56.048 -0.126 0.000 1.311 95 H CB -0.206 29.425 29.762 -0.217 0.000 1.377 95 H HN -0.047 nan 8.280 nan 0.000 0.504 96 V N 0.113 119.993 119.914 -0.056 0.000 2.469 96 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 96 V C 2.557 178.590 176.094 -0.101 0.000 1.064 96 V CA 1.945 64.220 62.300 -0.042 0.000 1.066 96 V CB -0.992 30.801 31.823 -0.051 0.000 0.667 96 V HN 0.700 nan 8.190 nan 0.000 0.461 97 G N -1.020 107.609 108.800 -0.285 0.000 2.448 97 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 97 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 97 G C 1.176 175.906 174.900 -0.283 0.000 1.127 97 G CA 0.590 45.465 45.100 -0.376 0.000 0.766 97 G HN 0.533 nan 8.290 nan 0.000 0.552 98 F N 0.234 120.152 119.950 -0.054 0.000 2.765 98 F HA 0.365 4.892 4.527 -0.000 0.000 0.302 98 F C 2.015 177.840 175.800 0.042 0.000 1.111 98 F CA -0.242 57.732 58.000 -0.043 0.000 1.359 98 F CB 0.263 39.187 39.000 -0.126 0.000 1.097 98 F HN 0.262 nan 8.300 nan 0.000 0.577 99 G N 0.096 109.023 108.800 0.211 0.000 2.163 99 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.213 99 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.213 99 G C -0.125 174.972 174.900 0.328 0.000 0.991 99 G CA -0.042 45.208 45.100 0.249 0.000 0.653 99 G HN 0.117 nan 8.290 nan 0.000 0.518 100 V N 0.864 120.893 119.914 0.192 0.000 2.465 100 V HA 0.761 4.881 4.120 -0.000 0.000 0.279 100 V C 1.067 177.194 176.094 0.055 0.000 1.045 100 V CA 0.337 62.618 62.300 -0.031 0.000 0.938 100 V CB 1.223 33.072 31.823 0.043 0.000 0.986 100 V HN 0.770 nan 8.190 nan 0.000 0.467 101 G N 2.033 110.839 108.800 0.010 0.000 3.013 101 G HA2 0.473 4.433 3.960 -0.000 0.000 0.278 101 G HA3 0.473 4.433 3.960 -0.000 0.000 0.278 101 G C 0.866 175.832 174.900 0.110 0.000 1.353 101 G CA 0.192 45.332 45.100 0.067 0.000 1.043 101 G HN 0.763 nan 8.290 nan 0.000 0.523 102 S N -0.869 114.887 115.700 0.093 0.000 2.419 102 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 102 S C 2.449 177.105 174.600 0.093 0.000 1.019 102 S CA 1.716 59.984 58.200 0.113 0.000 0.982 102 S CB -0.439 62.793 63.200 0.054 0.000 0.789 102 S HN 1.117 nan 8.310 nan 0.000 0.490 103 A N 1.426 124.270 122.820 0.039 0.000 1.940 103 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 103 A C 2.277 179.809 177.584 -0.087 0.000 1.176 103 A CA 1.703 53.736 52.037 -0.006 0.000 0.631 103 A CB -0.791 18.218 19.000 0.015 0.000 0.814 103 A HN 0.518 nan 8.150 nan 0.000 0.446 104 Q N -1.370 118.346 119.800 -0.139 0.000 2.230 104 Q HA 0.037 4.377 4.340 -0.000 0.000 0.202 104 Q C 1.443 177.179 176.000 -0.439 0.000 0.963 104 Q CA 1.227 56.831 55.803 -0.331 0.000 0.866 104 Q CB -0.419 28.004 28.738 -0.525 0.000 0.931 104 Q HN 0.758 nan 8.270 nan 0.000 0.452 105 F N 0.292 120.146 119.950 -0.160 0.000 2.416 105 F HA 0.013 4.540 4.527 -0.000 0.000 0.296 105 F C 2.038 177.727 175.800 -0.185 0.000 1.099 105 F CA 0.606 58.525 58.000 -0.136 0.000 1.427 105 F CB 0.174 39.153 39.000 -0.036 0.000 1.079 105 F HN 0.068 nan 8.300 nan 0.000 0.536 106 E N 0.464 120.642 120.200 -0.036 0.000 2.110 106 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 106 E C 1.713 178.173 176.600 -0.234 0.000 0.988 106 E CA 1.068 57.418 56.400 -0.085 0.000 0.804 106 E CB -0.298 29.372 29.700 -0.049 0.000 0.745 106 E HN 0.420 nan 8.360 nan 0.000 0.458 107 N N 0.576 119.014 118.700 -0.436 0.000 2.058 107 N HA -0.125 4.614 4.740 -0.000 0.000 0.191 107 N C 2.116 177.237 175.510 -0.648 0.000 1.037 107 N CA 0.846 53.354 53.050 -0.903 0.000 0.848 107 N CB -0.690 36.955 38.487 -1.405 0.000 1.021 107 N HN -0.015 nan 8.380 nan 0.000 0.422 108 V N 1.677 121.295 119.914 -0.493 0.000 2.282 108 V HA -0.245 3.875 4.120 -0.000 0.000 0.249 108 V C 2.557 178.394 176.094 -0.428 0.000 1.057 108 V CA 1.767 63.843 62.300 -0.375 0.000 1.032 108 V CB -0.519 31.032 31.823 -0.454 0.000 0.645 108 V HN 0.331 nan 8.190 nan 0.000 0.447 109 R N -0.141 120.047 120.500 -0.519 0.000 2.105 109 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 109 R C 2.433 178.697 176.300 -0.060 0.000 1.135 109 R CA 1.939 57.824 56.100 -0.358 0.000 0.967 109 R CB -0.290 29.939 30.300 -0.119 0.000 0.861 109 R HN 0.521 nan 8.270 nan 0.000 0.442 110 S N 0.585 116.256 115.700 -0.048 0.000 2.368 110 S HA -0.151 4.318 4.470 -0.000 0.000 0.224 110 S C 1.654 176.348 174.600 0.156 0.000 1.029 110 S CA 1.797 60.042 58.200 0.074 0.000 0.988 110 S CB -0.030 63.241 63.200 0.118 0.000 0.838 110 S HN 0.486 nan 8.310 nan 0.000 0.462 111 M N -1.082 118.628 119.600 0.183 0.000 2.465 111 M HA 0.424 4.904 4.480 -0.000 0.000 0.249 111 M C 1.448 177.891 176.300 0.239 0.000 1.130 111 M CA 0.700 56.140 55.300 0.233 0.000 1.067 111 M CB -0.825 31.959 32.600 0.306 0.000 1.394 111 M HN 0.075 nan 8.290 nan 0.000 0.483 112 F N 2.722 122.700 119.950 0.047 0.000 2.069 112 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 112 F C -0.674 175.173 175.800 0.078 0.000 1.113 112 F CA 1.967 60.004 58.000 0.063 0.000 1.214 112 F CB -1.222 37.704 39.000 -0.124 0.000 0.978 112 F HN 0.134 nan 8.300 nan 0.000 0.474 113 P HA -0.138 nan 4.420 nan 0.000 0.216 113 P C 1.708 179.023 177.300 0.024 0.000 1.150 113 P CA 2.161 65.324 63.100 0.105 0.000 0.843 113 P CB -0.632 31.179 31.700 0.186 0.000 0.787 114 G N -0.935 107.901 108.800 0.061 0.000 2.422 114 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 114 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 114 G C 1.400 176.301 174.900 0.001 0.000 1.146 114 G CA 0.378 45.503 45.100 0.042 0.000 0.769 114 G HN 0.211 nan 8.290 nan 0.000 0.547 115 F N 1.309 121.181 119.950 -0.130 0.000 2.113 115 F HA -0.051 4.476 4.527 -0.000 0.000 0.297 115 F C 2.643 178.314 175.800 -0.215 0.000 1.103 115 F CA 1.334 59.239 58.000 -0.158 0.000 1.248 115 F CB -0.376 38.520 39.000 -0.172 0.000 0.999 115 F HN 0.001 nan 8.300 nan 0.000 0.475 116 V N 0.768 120.409 119.914 -0.454 0.000 2.295 116 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 116 V C 2.768 178.686 176.094 -0.294 0.000 1.049 116 V CA 1.899 63.943 62.300 -0.428 0.000 1.024 116 V CB -1.607 30.031 31.823 -0.308 0.000 0.648 116 V HN 0.486 nan 8.190 nan 0.000 0.447 117 A N 0.391 123.104 122.820 -0.179 0.000 2.125 117 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 117 A C 2.439 179.938 177.584 -0.142 0.000 1.156 117 A CA 1.872 53.844 52.037 -0.107 0.000 0.671 117 A CB -0.586 18.388 19.000 -0.044 0.000 0.794 117 A HN 0.698 nan 8.150 nan 0.000 0.459 118 S N -1.231 114.333 115.700 -0.228 0.000 2.522 118 S HA 0.035 4.505 4.470 -0.000 0.000 0.227 118 S C 1.395 175.846 174.600 -0.248 0.000 0.986 118 S CA 1.119 59.186 58.200 -0.221 0.000 0.929 118 S CB -0.077 62.970 63.200 -0.254 0.000 0.769 118 S HN 0.213 nan 8.310 nan 0.000 0.529 119 V N 0.453 120.191 119.914 -0.294 0.000 2.922 119 V HA 0.643 4.763 4.120 -0.000 0.000 0.242 119 V C 0.858 176.869 176.094 -0.138 0.000 1.094 119 V CA 0.778 62.937 62.300 -0.235 0.000 1.106 119 V CB 0.115 31.766 31.823 -0.287 0.000 0.799 119 V HN 0.753 nan 8.190 nan 0.000 0.474 120 A N -0.424 122.327 122.820 -0.115 0.000 2.583 120 A HA 0.745 5.065 4.320 -0.000 0.000 0.298 120 A C -0.618 176.946 177.584 -0.033 0.000 1.055 120 A CA 0.014 52.017 52.037 -0.058 0.000 0.714 120 A CB 0.635 19.613 19.000 -0.035 0.000 1.277 120 A HN 0.649 nan 8.150 nan 0.000 0.406 121 A N 3.378 126.190 122.820 -0.013 0.000 2.515 121 A HA 0.575 4.895 4.320 -0.000 0.000 0.263 121 A C -1.838 175.768 177.584 0.037 0.000 1.096 121 A CA -0.557 51.485 52.037 0.008 0.000 0.769 121 A CB -0.887 18.119 19.000 0.010 0.000 1.040 121 A HN 0.564 nan 8.150 nan 0.000 0.505 122 P HA 0.343 nan 4.420 nan 0.000 0.272 122 P C -2.486 174.869 177.300 0.091 0.000 1.230 122 P CA -1.111 62.054 63.100 0.108 0.000 0.788 122 P CB -0.342 31.456 31.700 0.163 0.000 0.949 123 P HA 0.157 nan 4.420 nan 0.000 0.272 123 P C -0.498 176.845 177.300 0.072 0.000 1.240 123 P CA -0.290 62.852 63.100 0.070 0.000 0.791 123 P CB 0.150 31.888 31.700 0.062 0.000 0.978 124 A N 0.782 123.633 122.820 0.053 0.000 2.498 124 A HA 0.425 4.745 4.320 -0.000 0.000 0.239 124 A C 1.482 179.095 177.584 0.048 0.000 1.068 124 A CA 0.701 52.768 52.037 0.050 0.000 0.766 124 A CB -1.315 17.707 19.000 0.036 0.000 1.003 124 A HN 0.911 nan 8.150 nan 0.000 0.497 125 G N 0.599 109.432 108.800 0.054 0.000 2.225 125 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.254 125 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.254 125 G C 1.243 176.175 174.900 0.054 0.000 0.988 125 G CA 1.201 46.326 45.100 0.043 0.000 0.625 125 G HN 1.952 nan 8.290 nan 0.000 0.527 126 A N 0.240 123.116 122.820 0.094 0.000 1.930 126 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 126 A C 1.957 179.704 177.584 0.272 0.000 1.175 126 A CA 2.306 54.428 52.037 0.142 0.000 0.627 126 A CB -0.358 18.778 19.000 0.227 0.000 0.815 126 A HN 0.369 nan 8.150 nan 0.000 0.443 127 D N 0.094 120.659 120.400 0.275 0.000 2.117 127 D HA -0.025 4.615 4.640 -0.000 0.000 0.198 127 D C 2.216 178.680 176.300 0.273 0.000 0.982 127 D CA 1.452 55.654 54.000 0.337 0.000 0.828 127 D CB -0.360 40.575 40.800 0.224 0.000 0.967 127 D HN 0.401 nan 8.370 nan 0.000 0.464 128 A N 0.860 123.774 122.820 0.156 0.000 1.933 128 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 128 A C 2.288 179.910 177.584 0.063 0.000 1.175 128 A CA 2.049 54.147 52.037 0.102 0.000 0.628 128 A CB -0.652 18.383 19.000 0.058 0.000 0.814 128 A HN 0.227 nan 8.150 nan 0.000 0.444 129 A N -1.192 121.632 122.820 0.007 0.000 1.902 129 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 129 A C 2.001 179.472 177.584 -0.189 0.000 1.181 129 A CA 1.381 53.330 52.037 -0.146 0.000 0.623 129 A CB -0.901 17.942 19.000 -0.263 0.000 0.818 129 A HN 0.758 nan 8.150 nan 0.000 0.443 130 W N 0.412 121.725 121.300 0.022 0.000 2.381 130 W HA -0.132 4.528 4.660 -0.000 0.000 0.301 130 W C 2.917 179.490 176.519 0.091 0.000 1.205 130 W CA 1.866 59.229 57.345 0.031 0.000 1.285 130 W CB -0.514 29.102 29.460 0.259 0.000 1.133 130 W HN 0.494 nan 8.180 nan 0.000 0.521 131 T N -1.491 113.279 114.554 0.360 0.000 2.867 131 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 131 T C 1.686 176.467 174.700 0.136 0.000 1.057 131 T CA 1.418 63.678 62.100 0.266 0.000 1.136 131 T CB -0.280 68.704 68.868 0.194 0.000 0.874 131 T HN 0.122 nan 8.240 nan 0.000 0.466 132 K N 0.012 120.437 120.400 0.041 0.000 2.031 132 K HA 0.044 4.364 4.320 -0.000 0.000 0.205 132 K C 2.242 178.772 176.600 -0.117 0.000 1.049 132 K CA 0.977 57.240 56.287 -0.040 0.000 0.939 132 K CB -0.335 32.121 32.500 -0.073 0.000 0.717 132 K HN 0.261 nan 8.250 nan 0.000 0.438 133 L N 0.828 121.924 121.223 -0.211 0.000 1.989 133 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 133 L C 1.829 178.423 176.870 -0.459 0.000 1.071 133 L CA 1.794 56.388 54.840 -0.409 0.000 0.749 133 L CB -0.706 40.974 42.059 -0.631 0.000 0.890 133 L HN 0.180 nan 8.230 nan 0.000 0.431 134 F N -0.435 119.410 119.950 -0.174 0.000 2.293 134 F HA -0.074 4.453 4.527 -0.000 0.000 0.300 134 F C 2.335 178.051 175.800 -0.139 0.000 1.086 134 F CA 0.920 58.816 58.000 -0.174 0.000 1.375 134 F CB -0.770 38.181 39.000 -0.083 0.000 1.045 134 F HN 0.246 nan 8.300 nan 0.000 0.516 135 G N 0.144 108.970 108.800 0.042 0.000 2.402 135 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 135 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 135 G C 1.671 176.532 174.900 -0.065 0.000 1.162 135 G CA 0.555 45.658 45.100 0.004 0.000 0.777 135 G HN 0.288 nan 8.290 nan 0.000 0.539 136 L N 0.017 121.159 121.223 -0.136 0.000 2.083 136 L HA 0.016 4.356 4.340 -0.000 0.000 0.209 136 L C 2.785 179.535 176.870 -0.199 0.000 1.083 136 L CA 0.622 55.361 54.840 -0.167 0.000 0.752 136 L CB -0.259 41.674 42.059 -0.210 0.000 0.899 136 L HN 0.201 nan 8.230 nan 0.000 0.433 137 I N -0.472 119.929 120.570 -0.282 0.000 2.353 137 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 137 I C 2.352 178.334 176.117 -0.224 0.000 1.119 137 I CA 1.238 62.326 61.300 -0.353 0.000 1.417 137 I CB -0.029 37.645 38.000 -0.544 0.000 1.078 137 I HN 0.155 nan 8.210 nan 0.000 0.421 138 I N 0.692 121.197 120.570 -0.109 0.000 2.286 138 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 138 I C 1.948 178.040 176.117 -0.042 0.000 1.115 138 I CA 1.314 62.592 61.300 -0.036 0.000 1.392 138 I CB -0.325 37.694 38.000 0.031 0.000 1.065 138 I HN 0.215 nan 8.210 nan 0.000 0.418 139 D N 0.835 121.203 120.400 -0.053 0.000 2.117 139 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 139 D C 2.295 178.569 176.300 -0.043 0.000 0.982 139 D CA 1.457 55.432 54.000 -0.041 0.000 0.828 139 D CB -0.192 40.582 40.800 -0.043 0.000 0.967 139 D HN 0.320 nan 8.370 nan 0.000 0.464 140 A N 0.513 123.297 122.820 -0.061 0.000 1.972 140 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 140 A C 2.339 179.903 177.584 -0.034 0.000 1.169 140 A CA 0.894 52.907 52.037 -0.041 0.000 0.635 140 A CB -0.692 18.290 19.000 -0.029 0.000 0.810 140 A HN 0.199 nan 8.150 nan 0.000 0.446 141 L N -0.654 120.536 121.223 -0.055 0.000 2.072 141 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 141 L C 2.559 179.419 176.870 -0.016 0.000 1.079 141 L CA 1.374 56.188 54.840 -0.044 0.000 0.752 141 L CB -0.275 41.747 42.059 -0.061 0.000 0.906 141 L HN 0.303 nan 8.230 nan 0.000 0.436 142 K N -0.094 120.299 120.400 -0.012 0.000 2.057 142 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 142 K C 2.165 178.761 176.600 -0.006 0.000 1.049 142 K CA 1.402 57.687 56.287 -0.003 0.000 0.931 142 K CB -0.283 32.216 32.500 -0.002 0.000 0.714 142 K HN 0.285 nan 8.250 nan 0.000 0.440 143 A N 1.632 124.445 122.820 -0.011 0.000 1.930 143 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 143 A C 2.330 179.908 177.584 -0.011 0.000 1.175 143 A CA 1.681 53.712 52.037 -0.011 0.000 0.627 143 A CB -0.474 18.518 19.000 -0.013 0.000 0.815 143 A HN 0.319 nan 8.150 nan 0.000 0.443 144 A N -1.851 120.961 122.820 -0.013 0.000 2.168 144 A HA 0.365 4.685 4.320 -0.000 0.000 0.215 144 A C 1.779 179.355 177.584 -0.014 0.000 1.152 144 A CA 1.451 53.478 52.037 -0.016 0.000 0.716 144 A CB -0.822 18.165 19.000 -0.022 0.000 0.794 144 A HN 1.907 nan 8.150 nan 0.000 0.465 145 G N -3.078 105.718 108.800 -0.007 0.000 2.138 145 G HA2 0.256 4.216 3.960 -0.000 0.000 0.193 145 G HA3 0.256 4.216 3.960 -0.000 0.000 0.193 145 G C 0.175 175.080 174.900 0.009 0.000 0.998 145 G CA 0.300 45.399 45.100 -0.000 0.000 0.668 145 G HN 1.581 nan 8.290 nan 0.000 0.516 146 A N 0.000 122.828 122.820 0.014 0.000 2.254 146 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 146 A CA 0.000 52.055 52.037 0.029 0.000 0.836 146 A CB 0.000 19.023 19.000 0.038 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486