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 2fjd_1_B DATA FIRST_RESID 702 DATA SEQUENCE PSFVNPEKCD GCKALERTAC EYICPNDLMT LDKEKMKAYN REPDMCWECY DATA SEQUENCE SCVKMCPQGA IDVRGYVDYS PLGGACVPMR GTSDIMWTVK YRNGKVLRFK DATA SEQUENCE FAIRTTPWGS IQPFEGFPEP TEEALKSELL AGEPEIIGTS EFPQVKKKA 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 702 P HA 0.000 nan 4.420 nan 0.000 0.216 702 P C 0.000 177.229 177.300 -0.118 0.000 1.155 702 P CA 0.000 62.929 63.100 -0.284 0.000 0.800 702 P CB 0.000 31.610 31.700 -0.149 0.000 0.726 703 S N 0.491 116.127 115.700 -0.106 0.000 2.603 703 S HA 0.796 5.266 4.470 0.000 0.000 0.268 703 S C -0.315 174.328 174.600 0.072 0.000 1.317 703 S CA -0.348 57.784 58.200 -0.113 0.000 1.012 703 S CB 0.282 63.384 63.200 -0.164 0.000 0.926 703 S HN 0.563 nan 8.310 nan 0.000 0.539 704 F N -1.398 118.501 119.950 -0.085 0.000 2.641 704 F HA 0.701 5.228 4.527 0.000 0.000 0.308 704 F C -1.605 174.179 175.800 -0.026 0.000 1.105 704 F CA -1.454 56.524 58.000 -0.037 0.000 0.964 704 F CB 0.752 39.730 39.000 -0.035 0.000 1.294 704 F HN 0.424 nan 8.300 nan 0.000 0.442 705 V N 2.745 122.731 119.914 0.121 0.000 2.439 705 V HA 0.307 4.427 4.120 0.000 0.000 0.282 705 V C -0.279 175.892 176.094 0.128 0.000 1.039 705 V CA -0.682 61.632 62.300 0.023 0.000 0.913 705 V CB 1.336 33.191 31.823 0.054 0.000 0.983 705 V HN 0.811 nan 8.190 nan 0.000 0.460 706 N N 6.243 124.966 118.700 0.038 0.000 2.401 706 N HA 0.232 4.972 4.740 0.000 0.000 0.255 706 N C -1.795 173.752 175.510 0.062 0.000 1.110 706 N CA -1.896 51.211 53.050 0.095 0.000 0.949 706 N CB 1.837 40.351 38.487 0.045 0.000 1.110 706 N HN 0.243 nan 8.380 nan 0.000 0.490 707 P HA -0.114 nan 4.420 nan 0.000 0.216 707 P C 0.606 177.926 177.300 0.032 0.000 1.150 707 P CA 1.338 64.467 63.100 0.049 0.000 0.837 707 P CB 0.360 32.087 31.700 0.045 0.000 0.786 708 E N -0.431 119.788 120.200 0.032 0.000 2.204 708 E HA -0.168 4.182 4.350 0.000 0.000 0.195 708 E C 1.665 178.272 176.600 0.012 0.000 0.990 708 E CA 1.010 57.422 56.400 0.021 0.000 0.821 708 E CB -0.172 29.541 29.700 0.023 0.000 0.750 708 E HN 0.368 nan 8.360 nan 0.000 0.477 709 K N -0.310 120.096 120.400 0.010 0.000 2.348 709 K HA 0.093 4.413 4.320 0.000 0.000 0.194 709 K C 0.745 177.342 176.600 -0.006 0.000 1.052 709 K CA -0.140 56.145 56.287 -0.003 0.000 1.004 709 K CB 0.456 32.948 32.500 -0.013 0.000 0.873 709 K HN 0.038 nan 8.250 nan 0.000 0.523 710 C N 3.886 123.187 119.300 0.001 0.000 2.632 710 C HA 0.081 4.541 4.460 0.000 0.000 0.415 710 C C 0.519 175.513 174.990 0.006 0.000 1.332 710 C CA -0.304 58.715 59.018 0.002 0.000 1.874 710 C CB -0.278 27.470 27.740 0.014 0.000 2.596 710 C HN 0.511 nan 8.230 nan 0.000 0.590 711 D N 2.286 122.686 120.400 0.001 0.000 2.571 711 D HA 0.194 4.834 4.640 0.000 0.000 0.239 711 D C 1.218 177.520 176.300 0.004 0.000 1.267 711 D CA 0.337 54.338 54.000 0.002 0.000 0.823 711 D CB -0.523 40.274 40.800 -0.004 0.000 1.056 711 D HN 1.160 nan 8.370 nan 0.000 0.494 712 G N 0.277 109.082 108.800 0.008 0.000 2.269 712 G HA2 -0.388 3.572 3.960 0.000 0.000 0.277 712 G HA3 -0.388 3.572 3.960 0.000 0.000 0.277 712 G C 0.669 175.570 174.900 0.002 0.000 1.008 712 G CA -0.042 45.065 45.100 0.011 0.000 0.774 712 G HN 0.891 nan 8.290 nan 0.000 0.511 713 C N -1.137 118.160 119.300 -0.005 0.000 3.756 713 C HA -0.168 4.292 4.460 0.000 0.000 0.306 713 C C 2.078 177.061 174.990 -0.012 0.000 1.131 713 C CA 0.494 59.505 59.018 -0.011 0.000 2.333 713 C CB -1.708 26.025 27.740 -0.012 0.000 1.414 713 C HN 0.856 nan 8.230 nan 0.000 0.576 714 K N 1.178 121.570 120.400 -0.012 0.000 2.602 714 K HA -0.293 4.027 4.320 0.000 0.000 0.205 714 K C 1.614 178.206 176.600 -0.012 0.000 0.668 714 K CA 2.222 58.502 56.287 -0.011 0.000 0.845 714 K CB -0.849 31.642 32.500 -0.014 0.000 0.262 714 K HN 1.192 nan 8.250 nan 0.000 1.061 715 A N 1.474 124.285 122.820 -0.016 0.000 2.430 715 A HA 0.174 4.494 4.320 0.000 0.000 0.243 715 A C 0.811 178.382 177.584 -0.023 0.000 1.254 715 A CA -0.340 51.687 52.037 -0.017 0.000 0.914 715 A CB -0.196 18.795 19.000 -0.015 0.000 0.998 715 A HN 0.363 nan 8.150 nan 0.000 0.515 716 L N -1.836 119.371 121.223 -0.027 0.000 2.472 716 L HA 0.221 4.561 4.340 0.000 0.000 0.273 716 L C 0.691 177.538 176.870 -0.040 0.000 1.254 716 L CA 0.398 55.216 54.840 -0.037 0.000 0.823 716 L CB -0.627 41.406 42.059 -0.044 0.000 1.096 716 L HN 0.368 nan 8.230 nan 0.000 0.521 717 E N 0.089 120.258 120.200 -0.052 0.000 2.152 717 E HA -0.005 4.345 4.350 0.000 0.000 0.192 717 E C 0.007 176.571 176.600 -0.061 0.000 0.983 717 E CA 0.948 57.315 56.400 -0.055 0.000 0.818 717 E CB 0.217 29.876 29.700 -0.067 0.000 0.758 717 E HN 0.554 nan 8.360 nan 0.000 0.467 718 R N -0.322 120.133 120.500 -0.075 0.000 2.774 718 R HA 0.313 4.654 4.340 0.000 0.000 0.272 718 R C -1.073 175.203 176.300 -0.039 0.000 1.000 718 R CA -0.563 55.496 56.100 -0.067 0.000 0.906 718 R CB 1.796 32.016 30.300 -0.133 0.000 1.227 718 R HN -0.177 nan 8.270 nan 0.000 0.468 719 T N 1.898 116.451 114.554 -0.003 0.000 2.738 719 T HA 0.135 4.485 4.350 0.000 0.000 0.294 719 T C 1.368 176.103 174.700 0.058 0.000 0.914 719 T CA 0.031 62.140 62.100 0.015 0.000 1.052 719 T CB 1.234 70.110 68.868 0.013 0.000 0.897 719 T HN 0.719 nan 8.240 nan 0.000 0.522 720 A N 3.290 126.138 122.820 0.046 0.000 1.869 720 A HA -0.206 4.114 4.320 0.000 0.000 0.218 720 A C 2.670 180.321 177.584 0.112 0.000 1.203 720 A CA 2.232 54.330 52.037 0.101 0.000 0.638 720 A CB -1.425 17.599 19.000 0.039 0.000 0.831 720 A HN 1.075 nan 8.150 nan 0.000 0.450 721 C N -0.797 118.523 119.300 0.033 0.000 2.413 721 C HA -0.105 4.356 4.460 0.000 0.000 0.276 721 C C 2.518 177.500 174.990 -0.014 0.000 1.236 721 C CA 1.458 60.473 59.018 -0.005 0.000 1.735 721 C CB -1.598 26.121 27.740 -0.036 0.000 2.031 721 C HN 0.737 nan 8.230 nan 0.000 0.474 722 E N -0.062 120.138 120.200 0.000 0.000 2.110 722 E HA -0.258 4.092 4.350 0.000 0.000 0.193 722 E C 2.054 178.666 176.600 0.020 0.000 0.988 722 E CA 1.443 57.836 56.400 -0.012 0.000 0.804 722 E CB -0.472 29.223 29.700 -0.009 0.000 0.745 722 E HN 0.846 nan 8.360 nan 0.000 0.458 723 Y N 0.343 120.621 120.300 -0.037 0.000 2.242 723 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 723 Y C 1.918 177.805 175.900 -0.020 0.000 1.137 723 Y CA 1.310 59.394 58.100 -0.027 0.000 1.181 723 Y CB -0.163 38.280 38.460 -0.027 0.000 0.989 723 Y HN 0.115 nan 8.280 nan 0.000 0.527 724 I N -0.008 120.325 120.570 -0.394 0.000 2.703 724 I HA -0.014 4.156 4.170 0.000 0.000 0.259 724 I C 0.819 176.789 176.117 -0.246 0.000 1.151 724 I CA 0.140 61.164 61.300 -0.461 0.000 1.470 724 I CB -0.431 37.457 38.000 -0.186 0.000 1.112 724 I HN 0.325 nan 8.210 nan 0.000 0.437 725 C N 4.147 123.361 119.300 -0.144 0.000 2.409 725 C HA 0.001 4.461 4.460 0.000 0.000 0.399 725 C C -0.595 174.344 174.990 -0.085 0.000 1.505 725 C CA -0.924 58.044 59.018 -0.082 0.000 1.435 725 C CB -0.455 27.247 27.740 -0.062 0.000 2.462 725 C HN 0.337 nan 8.230 nan 0.000 0.619 726 P HA -0.024 nan 4.420 nan 0.000 0.225 726 P C 0.762 178.022 177.300 -0.065 0.000 1.148 726 P CA 1.183 64.245 63.100 -0.063 0.000 0.779 726 P CB 0.025 31.702 31.700 -0.039 0.000 0.780 727 N N -0.821 117.853 118.700 -0.045 0.000 2.200 727 N HA 0.034 4.774 4.740 0.000 0.000 0.224 727 N C -0.410 175.079 175.510 -0.036 0.000 1.179 727 N CA -0.021 53.004 53.050 -0.042 0.000 0.877 727 N CB -0.517 37.957 38.487 -0.020 0.000 1.072 727 N HN -0.200 nan 8.380 nan 0.000 0.519 728 D N -0.127 120.245 120.400 -0.046 0.000 2.723 728 D HA -0.187 4.453 4.640 0.000 0.000 0.236 728 D C 0.412 176.682 176.300 -0.051 0.000 1.138 728 D CA 0.568 54.538 54.000 -0.049 0.000 0.676 728 D CB -1.045 39.731 40.800 -0.040 0.000 1.069 728 D HN 0.370 nan 8.370 nan 0.000 0.430 729 L N -0.982 120.210 121.223 -0.052 0.000 2.253 729 L HA 0.165 4.505 4.340 0.000 0.000 0.205 729 L C 1.235 178.032 176.870 -0.121 0.000 1.078 729 L CA 0.065 54.870 54.840 -0.059 0.000 0.805 729 L CB -0.255 41.791 42.059 -0.022 0.000 0.963 729 L HN 0.159 nan 8.230 nan 0.000 0.459 730 M N 0.668 120.196 119.600 -0.120 0.000 2.200 730 M HA 0.271 4.751 4.480 0.000 0.000 0.355 730 M C 0.040 176.215 176.300 -0.208 0.000 1.283 730 M CA 0.767 55.968 55.300 -0.166 0.000 1.124 730 M CB 0.455 32.993 32.600 -0.105 0.000 1.625 730 M HN -0.079 nan 8.290 nan 0.000 0.463 731 T N 3.092 117.436 114.554 -0.351 0.000 2.821 731 T HA 0.686 5.036 4.350 0.000 0.000 0.306 731 T C -1.317 173.206 174.700 -0.295 0.000 1.313 731 T CA -0.681 61.234 62.100 -0.308 0.000 1.012 731 T CB 1.400 70.069 68.868 -0.331 0.000 1.298 731 T HN 0.585 nan 8.240 nan 0.000 0.502 732 L N 2.384 123.546 121.223 -0.100 0.000 2.325 732 L HA 0.485 4.825 4.340 0.000 0.000 0.279 732 L C -0.323 176.639 176.870 0.154 0.000 1.054 732 L CA -0.665 54.191 54.840 0.027 0.000 0.804 732 L CB 1.323 43.398 42.059 0.026 0.000 1.200 732 L HN 0.646 nan 8.230 nan 0.000 0.436 733 D N 2.348 122.892 120.400 0.240 0.000 2.485 733 D HA 0.117 4.757 4.640 0.000 0.000 0.221 733 D C 0.768 177.132 176.300 0.106 0.000 1.112 733 D CA -0.362 53.772 54.000 0.224 0.000 0.911 733 D CB 0.996 41.903 40.800 0.179 0.000 1.019 733 D HN 0.278 nan 8.370 nan 0.000 0.516 734 K N 1.790 122.239 120.400 0.081 0.000 2.242 734 K HA -0.243 4.077 4.320 0.000 0.000 0.206 734 K C 1.519 178.141 176.600 0.036 0.000 1.045 734 K CA 1.353 57.669 56.287 0.049 0.000 0.930 734 K CB 0.072 32.596 32.500 0.039 0.000 0.726 734 K HN 0.310 nan 8.250 nan 0.000 0.462 735 E N 1.372 121.592 120.200 0.034 0.000 2.006 735 E HA -0.117 4.233 4.350 0.000 0.000 0.192 735 E C 1.349 177.960 176.600 0.018 0.000 0.993 735 E CA 1.663 58.075 56.400 0.019 0.000 0.808 735 E CB 0.053 29.758 29.700 0.008 0.000 0.764 735 E HN 0.256 nan 8.360 nan 0.000 0.449 736 K N -0.613 119.800 120.400 0.022 0.000 2.296 736 K HA 0.053 4.373 4.320 0.000 0.000 0.200 736 K C 0.087 176.705 176.600 0.029 0.000 1.048 736 K CA 0.687 56.986 56.287 0.021 0.000 0.966 736 K CB 0.163 32.676 32.500 0.021 0.000 0.754 736 K HN 0.120 nan 8.250 nan 0.000 0.466 737 M N 0.656 120.279 119.600 0.040 0.000 2.620 737 M HA -0.180 4.300 4.480 0.000 0.000 0.208 737 M C -1.141 175.184 176.300 0.042 0.000 0.468 737 M CA 1.263 56.585 55.300 0.037 0.000 0.603 737 M CB -1.880 30.733 32.600 0.023 0.000 2.246 737 M HN 0.091 nan 8.290 nan 0.000 0.753 738 K N -0.755 119.684 120.400 0.065 0.000 2.469 738 K HA 0.839 5.159 4.320 0.000 0.000 0.254 738 K C 0.010 176.686 176.600 0.127 0.000 0.939 738 K CA -0.243 56.088 56.287 0.074 0.000 0.812 738 K CB 2.311 34.851 32.500 0.066 0.000 1.301 738 K HN 0.225 nan 8.250 nan 0.000 0.433 739 A N 1.659 124.539 122.820 0.100 0.000 2.257 739 A HA 0.697 5.017 4.320 0.000 0.000 0.289 739 A C -1.064 176.640 177.584 0.200 0.000 1.095 739 A CA -0.096 51.997 52.037 0.094 0.000 0.836 739 A CB 0.114 19.115 19.000 0.001 0.000 1.111 739 A HN 0.753 nan 8.150 nan 0.000 0.497 740 Y N -0.997 119.310 120.300 0.013 0.000 2.641 740 Y HA 0.538 5.089 4.550 0.000 0.000 0.333 740 Y C -0.865 175.045 175.900 0.018 0.000 1.174 740 Y CA -1.440 56.673 58.100 0.022 0.000 1.057 740 Y CB 0.980 39.455 38.460 0.025 0.000 1.322 740 Y HN 0.539 nan 8.280 nan 0.000 0.457 741 N N 2.320 121.090 118.700 0.116 0.000 2.408 741 N HA 0.149 4.889 4.740 0.000 0.000 0.257 741 N C 0.660 176.249 175.510 0.131 0.000 1.064 741 N CA -0.350 52.717 53.050 0.027 0.000 0.952 741 N CB 1.086 39.612 38.487 0.064 0.000 1.093 741 N HN 0.983 nan 8.380 nan 0.000 0.490 742 R N 2.395 122.887 120.500 -0.013 0.000 2.240 742 R HA 0.068 4.408 4.340 0.000 0.000 0.203 742 R C -0.014 176.358 176.300 0.120 0.000 1.011 742 R CA 0.783 56.962 56.100 0.132 0.000 1.007 742 R CB 0.249 30.551 30.300 0.003 0.000 0.911 742 R HN 0.557 nan 8.270 nan 0.000 0.468 743 E N 1.090 121.335 120.200 0.075 0.000 3.079 743 E HA 0.159 4.509 4.350 0.000 0.000 0.329 743 E C -2.162 174.480 176.600 0.071 0.000 1.166 743 E CA -1.547 54.895 56.400 0.069 0.000 0.876 743 E CB 1.350 31.080 29.700 0.051 0.000 1.479 743 E HN -0.027 nan 8.360 nan 0.000 0.384 744 P HA -0.183 nan 4.420 nan 0.000 0.218 744 P C 0.741 178.111 177.300 0.116 0.000 1.146 744 P CA 1.223 64.369 63.100 0.077 0.000 0.813 744 P CB 0.184 31.920 31.700 0.060 0.000 0.778 745 D N -1.994 118.474 120.400 0.112 0.000 2.363 745 D HA -0.058 4.582 4.640 0.000 0.000 0.226 745 D C 1.317 177.704 176.300 0.145 0.000 1.020 745 D CA 0.459 54.543 54.000 0.141 0.000 0.892 745 D CB -0.551 40.307 40.800 0.096 0.000 0.900 745 D HN 0.112 nan 8.370 nan 0.000 0.531 746 M N 0.227 119.906 119.600 0.132 0.000 2.347 746 M HA 0.150 4.630 4.480 0.000 0.000 0.302 746 M C -0.195 176.201 176.300 0.160 0.000 1.051 746 M CA -0.453 54.919 55.300 0.119 0.000 0.988 746 M CB 0.192 32.832 32.600 0.067 0.000 1.475 746 M HN 0.128 nan 8.290 nan 0.000 0.530 747 C N 0.978 120.403 119.300 0.207 0.000 2.499 747 C HA 0.158 4.618 4.460 0.000 0.000 0.386 747 C C 1.097 176.330 174.990 0.406 0.000 1.293 747 C CA -0.281 58.869 59.018 0.221 0.000 1.884 747 C CB -0.220 27.584 27.740 0.107 0.000 2.509 747 C HN 0.752 nan 8.230 nan 0.000 0.566 748 W N 3.067 124.461 121.300 0.156 0.000 3.256 748 W HA 0.228 4.888 4.660 0.000 0.000 0.269 748 W C 1.229 177.895 176.519 0.246 0.000 1.310 748 W CA 0.300 57.769 57.345 0.207 0.000 1.673 748 W CB -0.433 29.104 29.460 0.127 0.000 1.115 748 W HN 0.890 nan 8.180 nan 0.000 0.686 749 E N -0.874 119.478 120.200 0.254 0.000 2.320 749 E HA -0.311 4.039 4.350 0.000 0.000 0.234 749 E C 1.313 178.058 176.600 0.243 0.000 1.183 749 E CA 0.632 57.100 56.400 0.113 0.000 0.713 749 E CB -1.755 27.993 29.700 0.080 0.000 1.226 749 E HN 0.495 nan 8.360 nan 0.000 0.382 750 C N -2.055 117.412 119.300 0.278 0.000 2.539 750 C HA 0.075 4.535 4.460 0.000 0.000 0.268 750 C C 1.279 176.521 174.990 0.420 0.000 1.395 750 C CA 0.378 59.592 59.018 0.326 0.000 1.757 750 C CB -0.781 27.217 27.740 0.430 0.000 1.851 750 C HN 0.700 nan 8.230 nan 0.000 0.545 751 Y N 0.811 121.181 120.300 0.116 0.000 4.798 751 Y HA -0.291 4.259 4.550 0.000 0.000 0.237 751 Y C 1.896 177.843 175.900 0.078 0.000 1.017 751 Y CA 0.821 58.987 58.100 0.109 0.000 2.010 751 Y CB -2.446 36.141 38.460 0.210 0.000 1.582 751 Y HN 0.468 nan 8.280 nan 0.000 0.621 752 S N -0.626 115.180 115.700 0.177 0.000 2.356 752 S HA -0.275 4.195 4.470 0.000 0.000 0.223 752 S C 2.168 176.791 174.600 0.038 0.000 1.032 752 S CA 1.453 59.715 58.200 0.104 0.000 1.005 752 S CB -0.651 62.595 63.200 0.076 0.000 0.867 752 S HN 0.792 nan 8.310 nan 0.000 0.449 753 C N 1.047 120.348 119.300 0.002 0.000 2.432 753 C HA 0.026 4.486 4.460 0.000 0.000 0.277 753 C C 2.402 177.363 174.990 -0.049 0.000 1.249 753 C CA 0.273 59.271 59.018 -0.035 0.000 1.725 753 C CB -1.582 26.121 27.740 -0.063 0.000 2.028 753 C HN 0.320 nan 8.230 nan 0.000 0.477 754 V N 2.191 122.066 119.914 -0.065 0.000 2.252 754 V HA -0.271 3.849 4.120 0.000 0.000 0.249 754 V C 2.905 178.975 176.094 -0.039 0.000 1.056 754 V CA 2.670 64.927 62.300 -0.072 0.000 1.022 754 V CB -0.798 30.997 31.823 -0.048 0.000 0.641 754 V HN 0.612 nan 8.190 nan 0.000 0.445 755 K N -0.672 119.728 120.400 -0.001 0.000 2.147 755 K HA -0.102 4.218 4.320 0.000 0.000 0.205 755 K C 1.876 178.442 176.600 -0.057 0.000 1.049 755 K CA 1.240 57.501 56.287 -0.044 0.000 0.936 755 K CB -0.202 32.289 32.500 -0.014 0.000 0.722 755 K HN 0.314 nan 8.250 nan 0.000 0.446 756 M N 0.095 119.674 119.600 -0.034 0.000 2.556 756 M HA 0.019 4.499 4.480 0.000 0.000 0.245 756 M C 0.656 176.936 176.300 -0.034 0.000 1.128 756 M CA -0.005 55.277 55.300 -0.031 0.000 1.069 756 M CB -0.798 31.807 32.600 0.009 0.000 1.469 756 M HN 0.072 nan 8.290 nan 0.000 0.494 757 C N 5.829 125.102 119.300 -0.045 0.000 2.540 757 C HA 0.204 4.664 4.460 0.000 0.000 0.377 757 C C -0.238 174.720 174.990 -0.053 0.000 1.274 757 C CA -1.266 57.724 59.018 -0.047 0.000 1.718 757 C CB -0.065 27.639 27.740 -0.060 0.000 2.391 757 C HN 0.341 nan 8.230 nan 0.000 0.565 758 P HA -0.140 nan 4.420 nan 0.000 0.223 758 P C 0.833 178.105 177.300 -0.047 0.000 1.144 758 P CA 1.541 64.611 63.100 -0.050 0.000 0.783 758 P CB 0.132 31.805 31.700 -0.046 0.000 0.771 759 Q N -1.268 118.505 119.800 -0.044 0.000 2.356 759 Q HA 0.189 4.529 4.340 0.000 0.000 0.205 759 Q C 1.388 177.360 176.000 -0.047 0.000 0.901 759 Q CA 0.621 56.400 55.803 -0.040 0.000 0.938 759 Q CB -0.237 28.482 28.738 -0.032 0.000 1.081 759 Q HN 0.320 nan 8.270 nan 0.000 0.517 760 G N 1.495 110.260 108.800 -0.059 0.000 2.305 760 G HA2 -0.316 3.644 3.960 0.000 0.000 0.287 760 G HA3 -0.316 3.644 3.960 0.000 0.000 0.287 760 G C 0.726 175.580 174.900 -0.077 0.000 1.036 760 G CA 0.521 45.578 45.100 -0.071 0.000 0.887 760 G HN 0.457 nan 8.290 nan 0.000 0.505 761 A N -0.918 121.855 122.820 -0.078 0.000 2.275 761 A HA 0.651 4.971 4.320 0.000 0.000 0.212 761 A C 0.986 178.482 177.584 -0.146 0.000 1.201 761 A CA 0.392 52.380 52.037 -0.082 0.000 0.843 761 A CB 0.205 19.176 19.000 -0.048 0.000 0.873 761 A HN 0.669 nan 8.150 nan 0.000 0.492 762 I N -0.098 120.361 120.570 -0.184 0.000 2.441 762 I HA 0.417 4.587 4.170 0.000 0.000 0.295 762 I C -0.696 175.191 176.117 -0.383 0.000 0.994 762 I CA -0.690 60.435 61.300 -0.292 0.000 1.144 762 I CB 1.831 39.705 38.000 -0.210 0.000 1.314 762 I HN 0.040 nan 8.210 nan 0.000 0.445 763 D N 3.998 123.984 120.400 -0.690 0.000 2.636 763 D HA 0.641 5.281 4.640 0.000 0.000 0.275 763 D C -1.502 174.416 176.300 -0.636 0.000 1.130 763 D CA -0.358 53.276 54.000 -0.612 0.000 1.031 763 D CB 2.699 43.121 40.800 -0.629 0.000 1.451 763 D HN 0.119 nan 8.370 nan 0.000 0.505 764 V N 1.503 121.236 119.914 -0.301 0.000 2.588 764 V HA 0.511 4.631 4.120 0.000 0.000 0.304 764 V C -0.341 175.833 176.094 0.134 0.000 1.042 764 V CA -0.828 61.370 62.300 -0.171 0.000 0.877 764 V CB 1.854 33.391 31.823 -0.477 0.000 0.996 764 V HN 0.428 nan 8.190 nan 0.000 0.425 765 R N 3.014 123.633 120.500 0.199 0.000 2.288 765 R HA 0.463 4.803 4.340 0.000 0.000 0.326 765 R C 0.305 176.567 176.300 -0.062 0.000 0.959 765 R CA -0.249 55.921 56.100 0.117 0.000 0.834 765 R CB 1.306 31.625 30.300 0.031 0.000 1.157 765 R HN 0.935 nan 8.270 nan 0.000 0.470 766 G N 3.688 112.456 108.800 -0.053 0.000 2.368 766 G HA2 -0.145 3.815 3.960 0.000 0.000 0.233 766 G HA3 -0.145 3.815 3.960 0.000 0.000 0.233 766 G C -0.383 174.383 174.900 -0.224 0.000 1.267 766 G CA -0.009 45.013 45.100 -0.131 0.000 0.873 766 G HN 0.564 nan 8.290 nan 0.000 0.539 767 Y N 0.658 120.788 120.300 -0.283 0.000 2.895 767 Y HA -0.015 4.535 4.550 0.000 0.000 0.334 767 Y C 1.978 177.646 175.900 -0.387 0.000 1.261 767 Y CA 0.429 58.320 58.100 -0.348 0.000 1.560 767 Y CB 0.329 38.501 38.460 -0.481 0.000 1.253 767 Y HN 0.435 nan 8.280 nan 0.000 0.582 768 V N -0.832 119.036 119.914 -0.076 0.000 2.720 768 V HA -0.224 3.896 4.120 0.000 0.000 0.256 768 V C 1.179 177.231 176.094 -0.069 0.000 1.082 768 V CA 1.931 64.187 62.300 -0.073 0.000 1.101 768 V CB -0.390 31.410 31.823 -0.038 0.000 0.693 768 V HN 0.756 nan 8.190 nan 0.000 0.479 769 D N 1.154 121.507 120.400 -0.079 0.000 2.133 769 D HA -0.194 4.446 4.640 0.000 0.000 0.195 769 D C 1.625 177.961 176.300 0.061 0.000 0.997 769 D CA 2.551 56.543 54.000 -0.014 0.000 0.840 769 D CB -0.313 40.494 40.800 0.012 0.000 0.947 769 D HN 0.943 nan 8.370 nan 0.000 0.452 770 Y N -2.746 117.588 120.300 0.056 0.000 2.610 770 Y HA 0.524 5.074 4.550 0.000 0.000 0.254 770 Y C -0.384 175.541 175.900 0.042 0.000 1.110 770 Y CA -0.823 57.299 58.100 0.037 0.000 1.238 770 Y CB -0.131 38.341 38.460 0.021 0.000 1.322 770 Y HN -0.308 nan 8.280 nan 0.000 0.547 771 S N 3.872 119.575 115.700 0.006 0.000 2.448 771 S HA 0.510 4.980 4.470 0.000 0.000 0.320 771 S C -2.532 172.087 174.600 0.032 0.000 1.071 771 S CA -0.978 57.255 58.200 0.055 0.000 1.113 771 S CB 0.969 64.140 63.200 -0.049 0.000 0.972 771 S HN 0.095 nan 8.310 nan 0.000 0.465 772 P HA 0.220 nan 4.420 nan 0.000 0.272 772 P C -0.377 176.934 177.300 0.017 0.000 1.230 772 P CA -0.493 62.624 63.100 0.030 0.000 0.788 772 P CB 0.459 32.179 31.700 0.034 0.000 0.949 773 L N 0.593 121.821 121.223 0.009 0.000 2.464 773 L HA 0.352 4.692 4.340 0.000 0.000 0.264 773 L C 1.724 178.607 176.870 0.020 0.000 1.199 773 L CA 0.918 55.761 54.840 0.005 0.000 0.818 773 L CB -0.270 41.786 42.059 -0.005 0.000 1.102 773 L HN 0.804 nan 8.230 nan 0.000 0.473 774 G N 0.761 109.578 108.800 0.029 0.000 2.278 774 G HA2 -0.176 3.784 3.960 0.000 0.000 0.210 774 G HA3 -0.176 3.784 3.960 0.000 0.000 0.210 774 G C 0.413 175.350 174.900 0.062 0.000 1.000 774 G CA -0.318 44.809 45.100 0.046 0.000 0.635 774 G HN 1.022 nan 8.290 nan 0.000 0.495 775 G N 0.140 108.969 108.800 0.049 0.000 2.448 775 G HA2 0.832 4.792 3.960 0.000 0.000 0.285 775 G HA3 0.832 4.792 3.960 0.000 0.000 0.285 775 G C -0.160 174.797 174.900 0.096 0.000 1.176 775 G CA 0.526 45.657 45.100 0.051 0.000 0.852 775 G HN 1.698 nan 8.290 nan 0.000 0.530 776 A N -0.063 122.832 122.820 0.125 0.000 2.589 776 A HA 0.583 4.903 4.320 0.000 0.000 0.296 776 A C -1.075 176.636 177.584 0.212 0.000 1.062 776 A CA -0.513 51.629 52.037 0.176 0.000 0.686 776 A CB 1.152 20.253 19.000 0.169 0.000 1.282 776 A HN 1.024 nan 8.150 nan 0.000 0.404 777 C N 1.865 121.339 119.300 0.290 0.000 2.346 777 C HA 0.663 5.123 4.460 0.000 0.000 0.326 777 C C -0.264 175.011 174.990 0.474 0.000 1.224 777 C CA -0.536 58.693 59.018 0.353 0.000 1.408 777 C CB 0.527 28.388 27.740 0.200 0.000 2.089 777 C HN 0.640 nan 8.230 nan 0.000 0.456 778 V N 6.794 126.937 119.914 0.382 0.000 2.378 778 V HA 0.504 4.624 4.120 0.000 0.000 0.288 778 V C -2.074 173.986 176.094 -0.057 0.000 1.016 778 V CA -1.130 61.281 62.300 0.185 0.000 0.840 778 V CB 1.733 33.615 31.823 0.099 0.000 0.994 778 V HN 0.709 nan 8.190 nan 0.000 0.431 779 P HA 0.553 nan 4.420 nan 0.000 0.290 779 P C -1.128 175.885 177.300 -0.478 0.000 1.283 779 P CA -0.843 61.679 63.100 -0.962 0.000 0.869 779 P CB 1.925 32.737 31.700 -1.480 0.000 1.100 780 M N 2.022 121.355 119.600 -0.444 0.000 1.996 780 M HA 0.303 4.783 4.480 0.000 0.000 0.268 780 M C 0.064 176.223 176.300 -0.234 0.000 0.888 780 M CA -0.376 54.774 55.300 -0.251 0.000 0.939 780 M CB 1.866 34.364 32.600 -0.170 0.000 1.736 780 M HN 0.274 nan 8.290 nan 0.000 0.407 781 R N 1.096 121.469 120.500 -0.211 0.000 2.298 781 R HA 0.586 4.926 4.340 0.000 0.000 0.310 781 R C 0.320 176.565 176.300 -0.093 0.000 1.068 781 R CA 0.125 56.140 56.100 -0.141 0.000 0.957 781 R CB 0.936 31.160 30.300 -0.127 0.000 1.003 781 R HN 0.762 nan 8.270 nan 0.000 0.454 782 G N 0.538 109.314 108.800 -0.041 0.000 3.019 782 G HA2 0.080 4.040 3.960 0.000 0.000 0.152 782 G HA3 0.080 4.040 3.960 0.000 0.000 0.152 782 G C 0.527 175.441 174.900 0.023 0.000 1.320 782 G CA 0.317 45.407 45.100 -0.017 0.000 1.013 782 G HN 0.642 nan 8.290 nan 0.000 0.593 783 T N -3.158 111.457 114.554 0.102 0.000 3.018 783 T HA 0.081 4.431 4.350 0.000 0.000 0.246 783 T C 2.092 177.040 174.700 0.413 0.000 1.026 783 T CA 1.435 63.697 62.100 0.269 0.000 1.081 783 T CB -0.034 68.975 68.868 0.236 0.000 0.970 783 T HN 0.633 nan 8.240 nan 0.000 0.475 784 S N 1.145 116.977 115.700 0.221 0.000 2.526 784 S HA 0.323 4.793 4.470 0.000 0.000 0.220 784 S C -0.106 174.583 174.600 0.149 0.000 1.017 784 S CA -0.092 58.208 58.200 0.166 0.000 0.930 784 S CB -0.058 63.203 63.200 0.101 0.000 0.856 784 S HN 0.748 nan 8.310 nan 0.000 0.497 785 D N -0.094 120.389 120.400 0.139 0.000 2.643 785 D HA 0.617 5.257 4.640 0.000 0.000 0.283 785 D C -1.209 175.150 176.300 0.098 0.000 1.242 785 D CA -0.750 53.328 54.000 0.129 0.000 0.863 785 D CB 0.928 41.786 40.800 0.096 0.000 1.382 785 D HN 0.211 nan 8.370 nan 0.000 0.444 786 I N -0.619 120.008 120.570 0.096 0.000 2.619 786 I HA 0.486 4.656 4.170 0.000 0.000 0.292 786 I C -1.491 174.582 176.117 -0.074 0.000 1.100 786 I CA -1.020 60.281 61.300 0.002 0.000 1.043 786 I CB 1.537 39.575 38.000 0.063 0.000 1.239 786 I HN 0.396 nan 8.210 nan 0.000 0.420 787 M N 6.152 125.636 119.600 -0.194 0.000 2.404 787 M HA 0.417 4.897 4.480 0.000 0.000 0.338 787 M C -1.772 174.373 176.300 -0.259 0.000 1.150 787 M CA -0.275 54.922 55.300 -0.170 0.000 1.016 787 M CB 1.831 34.359 32.600 -0.120 0.000 1.672 787 M HN 0.463 nan 8.290 nan 0.000 0.448 788 W N 0.142 121.392 121.300 -0.084 0.000 2.915 788 W HA 0.539 5.199 4.660 0.000 0.000 0.337 788 W C -0.857 175.681 176.519 0.031 0.000 1.102 788 W CA -0.369 56.983 57.345 0.011 0.000 1.224 788 W CB 2.249 31.761 29.460 0.088 0.000 1.416 788 W HN 0.351 nan 8.180 nan 0.000 0.503 789 T N 2.430 117.178 114.554 0.323 0.000 2.840 789 T HA 0.500 4.850 4.350 0.000 0.000 0.287 789 T C -1.134 173.727 174.700 0.267 0.000 0.991 789 T CA -0.565 61.652 62.100 0.196 0.000 0.964 789 T CB 1.129 70.057 68.868 0.101 0.000 0.954 789 T HN 0.096 nan 8.240 nan 0.000 0.438 790 V N 4.214 124.279 119.914 0.252 0.000 2.357 790 V HA 0.499 4.619 4.120 0.000 0.000 0.284 790 V C 0.074 176.332 176.094 0.273 0.000 1.018 790 V CA -0.827 61.645 62.300 0.286 0.000 0.841 790 V CB 1.496 33.539 31.823 0.368 0.000 0.991 790 V HN 0.697 nan 8.190 nan 0.000 0.437 791 K N 4.150 124.700 120.400 0.251 0.000 2.307 791 K HA 0.506 4.826 4.320 0.000 0.000 0.263 791 K C -1.239 175.542 176.600 0.302 0.000 0.973 791 K CA -0.598 55.836 56.287 0.244 0.000 0.846 791 K CB 0.942 33.538 32.500 0.159 0.000 1.100 791 K HN 0.509 nan 8.250 nan 0.000 0.438 792 Y N 2.160 122.498 120.300 0.062 0.000 2.300 792 Y HA 0.114 4.664 4.550 0.000 0.000 0.328 792 Y C 1.754 177.686 175.900 0.052 0.000 1.270 792 Y CA -0.560 57.575 58.100 0.058 0.000 1.352 792 Y CB 0.900 39.389 38.460 0.049 0.000 1.286 792 Y HN 0.632 nan 8.280 nan 0.000 0.536 793 R N 1.522 122.111 120.500 0.148 0.000 2.105 793 R HA -0.201 4.139 4.340 0.000 0.000 0.239 793 R C 1.042 177.411 176.300 0.116 0.000 1.135 793 R CA 2.033 58.192 56.100 0.100 0.000 0.967 793 R CB -0.395 29.942 30.300 0.061 0.000 0.861 793 R HN 0.946 nan 8.270 nan 0.000 0.442 794 N N -1.459 117.336 118.700 0.158 0.000 2.449 794 N HA 0.024 4.764 4.740 0.000 0.000 0.191 794 N C 0.827 176.392 175.510 0.091 0.000 1.161 794 N CA 0.493 53.612 53.050 0.116 0.000 0.863 794 N CB 0.623 39.181 38.487 0.118 0.000 0.980 794 N HN 0.374 nan 8.380 nan 0.000 0.458 795 G N 1.180 110.045 108.800 0.108 0.000 2.234 795 G HA2 -0.328 3.632 3.960 0.000 0.000 0.235 795 G HA3 -0.328 3.632 3.960 0.000 0.000 0.235 795 G C 0.000 174.929 174.900 0.048 0.000 0.997 795 G CA -0.008 45.134 45.100 0.070 0.000 0.623 795 G HN 0.483 nan 8.290 nan 0.000 0.514 796 K N 0.841 121.257 120.400 0.027 0.000 2.524 796 K HA 0.370 4.690 4.320 0.000 0.000 0.279 796 K C -0.368 176.204 176.600 -0.046 0.000 0.993 796 K CA 0.368 56.598 56.287 -0.095 0.000 1.030 796 K CB 0.408 32.701 32.500 -0.345 0.000 0.891 796 K HN 0.159 nan 8.250 nan 0.000 0.488 797 V N 6.608 126.480 119.914 -0.069 0.000 2.483 797 V HA 0.365 4.485 4.120 0.000 0.000 0.297 797 V C -0.376 175.666 176.094 -0.088 0.000 1.027 797 V CA -0.839 61.445 62.300 -0.026 0.000 0.855 797 V CB 1.482 33.297 31.823 -0.013 0.000 0.995 797 V HN 0.657 nan 8.190 nan 0.000 0.424 798 L N 5.406 126.589 121.223 -0.067 0.000 2.346 798 L HA 0.721 5.061 4.340 0.000 0.000 0.274 798 L C -0.151 176.532 176.870 -0.311 0.000 1.007 798 L CA -0.739 53.965 54.840 -0.226 0.000 0.818 798 L CB 2.106 44.093 42.059 -0.119 0.000 1.284 798 L HN 0.504 nan 8.230 nan 0.000 0.424 799 R N 2.550 122.704 120.500 -0.577 0.000 2.513 799 R HA 0.687 5.027 4.340 0.000 0.000 0.301 799 R C -1.558 174.325 176.300 -0.695 0.000 0.968 799 R CA -0.511 55.331 56.100 -0.430 0.000 0.872 799 R CB 2.036 32.201 30.300 -0.225 0.000 1.177 799 R HN 0.342 nan 8.270 nan 0.000 0.444 800 F N 0.768 120.676 119.950 -0.071 0.000 2.640 800 F HA 0.566 5.093 4.527 0.000 0.000 0.324 800 F C -0.068 175.478 175.800 -0.424 0.000 1.077 800 F CA -1.005 56.846 58.000 -0.248 0.000 0.965 800 F CB 2.205 41.000 39.000 -0.341 0.000 1.351 800 F HN 0.133 nan 8.300 nan 0.000 0.487 801 K N 1.644 121.804 120.400 -0.401 0.000 2.565 801 K HA 0.578 4.898 4.320 0.000 0.000 0.251 801 K C -2.206 174.203 176.600 -0.318 0.000 0.956 801 K CA -0.362 55.715 56.287 -0.350 0.000 0.809 801 K CB 1.407 33.846 32.500 -0.103 0.000 1.267 801 K HN 0.586 nan 8.250 nan 0.000 0.438 802 F N 1.684 121.749 119.950 0.192 0.000 2.563 802 F HA 0.629 5.156 4.527 0.000 0.000 0.316 802 F C 0.418 176.290 175.800 0.120 0.000 1.076 802 F CA -1.419 56.668 58.000 0.144 0.000 0.921 802 F CB 1.916 41.005 39.000 0.148 0.000 1.209 802 F HN 0.498 nan 8.300 nan 0.000 0.462 803 A N 1.690 124.684 122.820 0.289 0.000 2.386 803 A HA 0.559 4.879 4.320 0.000 0.000 0.248 803 A C 0.529 178.230 177.584 0.194 0.000 1.082 803 A CA -0.210 51.938 52.037 0.186 0.000 0.789 803 A CB 0.124 19.200 19.000 0.126 0.000 1.025 803 A HN 0.969 nan 8.150 nan 0.000 0.490 804 I N -2.760 117.912 120.570 0.170 0.000 4.730 804 I HA 0.495 4.665 4.170 0.000 0.000 0.332 804 I C 0.359 176.546 176.117 0.117 0.000 1.299 804 I CA -0.174 61.235 61.300 0.182 0.000 1.294 804 I CB 0.329 38.484 38.000 0.258 0.000 1.317 804 I HN 0.551 nan 8.210 nan 0.000 0.457 805 R N 1.067 121.605 120.500 0.063 0.000 2.604 805 R HA 0.298 4.638 4.340 0.000 0.000 0.261 805 R C -0.089 176.171 176.300 -0.066 0.000 1.080 805 R CA 0.438 56.491 56.100 -0.077 0.000 0.917 805 R CB 1.509 31.639 30.300 -0.284 0.000 1.252 805 R HN 0.183 nan 8.270 nan 0.000 0.456 806 T N -1.753 112.744 114.554 -0.096 0.000 3.069 806 T HA 0.140 4.490 4.350 0.000 0.000 0.252 806 T C 0.386 175.033 174.700 -0.087 0.000 1.053 806 T CA 0.567 62.629 62.100 -0.063 0.000 0.964 806 T CB 0.034 68.876 68.868 -0.044 0.000 1.005 806 T HN 0.602 nan 8.240 nan 0.000 0.532 807 T N -0.749 113.712 114.554 -0.156 0.000 2.906 807 T HA 0.679 5.029 4.350 0.000 0.000 0.295 807 T C -3.394 171.182 174.700 -0.207 0.000 1.075 807 T CA -2.195 59.812 62.100 -0.155 0.000 1.005 807 T CB 1.582 70.351 68.868 -0.166 0.000 1.136 807 T HN -0.203 nan 8.240 nan 0.000 0.498 808 P HA 0.197 nan 4.420 nan 0.000 0.268 808 P C -0.763 176.466 177.300 -0.118 0.000 1.205 808 P CA -0.349 62.714 63.100 -0.062 0.000 0.771 808 P CB 0.257 31.955 31.700 -0.003 0.000 0.858 809 W N 1.763 123.061 121.300 -0.002 0.000 2.193 809 W HA 0.345 5.005 4.660 0.000 0.000 0.338 809 W C 1.574 178.088 176.519 -0.009 0.000 1.310 809 W CA 1.657 59.000 57.345 -0.002 0.000 1.243 809 W CB -0.211 29.250 29.460 0.002 0.000 1.165 809 W HN 0.754 nan 8.180 nan 0.000 0.566 810 G N 0.926 109.836 108.800 0.182 0.000 2.148 810 G HA2 -0.372 3.588 3.960 0.000 0.000 0.254 810 G HA3 -0.372 3.588 3.960 0.000 0.000 0.254 810 G C 0.895 175.807 174.900 0.021 0.000 0.981 810 G CA 0.582 45.743 45.100 0.102 0.000 0.670 810 G HN 0.826 nan 8.290 nan 0.000 0.528 811 S N -0.935 114.749 115.700 -0.026 0.000 2.556 811 S HA 0.456 4.926 4.470 0.000 0.000 0.216 811 S C 0.984 175.535 174.600 -0.081 0.000 0.970 811 S CA -0.159 58.010 58.200 -0.051 0.000 0.912 811 S CB 0.228 63.391 63.200 -0.062 0.000 0.790 811 S HN 0.499 nan 8.310 nan 0.000 0.504 812 I N 2.448 122.961 120.570 -0.095 0.000 2.598 812 I HA 0.071 4.241 4.170 0.000 0.000 0.284 812 I C 0.222 176.253 176.117 -0.144 0.000 1.140 812 I CA 0.348 61.573 61.300 -0.125 0.000 1.420 812 I CB 0.566 38.488 38.000 -0.130 0.000 1.387 812 I HN 0.268 nan 8.210 nan 0.000 0.553 813 Q N 8.664 128.359 119.800 -0.176 0.000 2.506 813 Q HA 0.220 4.560 4.340 0.000 0.000 0.242 813 Q C -1.474 174.322 176.000 -0.341 0.000 1.060 813 Q CA -1.725 53.952 55.803 -0.211 0.000 0.826 813 Q CB 1.326 29.968 28.738 -0.159 0.000 1.169 813 Q HN 0.479 nan 8.270 nan 0.000 0.521 814 P HA -0.231 nan 4.420 nan 0.000 0.219 814 P C 0.151 176.880 177.300 -0.952 0.000 1.161 814 P CA 1.750 64.368 63.100 -0.805 0.000 0.909 814 P CB 0.097 31.067 31.700 -1.216 0.000 0.793 815 F N -0.619 119.095 119.950 -0.393 0.000 2.850 815 F HA 0.299 4.826 4.527 0.000 0.000 0.306 815 F C 0.915 176.245 175.800 -0.783 0.000 1.162 815 F CA -0.972 56.555 58.000 -0.787 0.000 1.327 815 F CB -0.189 38.686 39.000 -0.207 0.000 0.953 815 F HN -0.124 nan 8.300 nan 0.000 0.507 816 E N 1.304 121.196 120.200 -0.513 0.000 2.585 816 E HA 0.166 4.516 4.350 0.000 0.000 0.252 816 E C 1.403 177.887 176.600 -0.195 0.000 0.981 816 E CA 1.048 57.285 56.400 -0.271 0.000 0.943 816 E CB 0.305 29.882 29.700 -0.206 0.000 0.923 816 E HN 0.687 nan 8.360 nan 0.000 0.486 817 G N 4.183 112.975 108.800 -0.015 0.000 2.212 817 G HA2 -0.289 3.671 3.960 0.000 0.000 0.266 817 G HA3 -0.289 3.671 3.960 0.000 0.000 0.266 817 G C 0.010 175.087 174.900 0.294 0.000 0.978 817 G CA 0.153 45.322 45.100 0.115 0.000 0.632 817 G HN 0.484 nan 8.290 nan 0.000 0.537 818 F N 2.725 122.722 119.950 0.077 0.000 2.459 818 F HA 0.450 4.977 4.527 0.000 0.000 0.346 818 F C -0.475 175.342 175.800 0.029 0.000 1.128 818 F CA -2.630 55.407 58.000 0.061 0.000 1.268 818 F CB -0.022 39.035 39.000 0.095 0.000 1.161 818 F HN 0.003 nan 8.300 nan 0.000 0.583 819 P HA 0.127 nan 4.420 nan 0.000 0.276 819 P C -0.438 176.894 177.300 0.054 0.000 1.252 819 P CA -0.438 62.709 63.100 0.078 0.000 0.802 819 P CB 0.965 32.678 31.700 0.022 0.000 1.035 820 E N 1.416 121.630 120.200 0.024 0.000 2.383 820 E HA 0.178 4.528 4.350 0.000 0.000 0.264 820 E C -1.630 174.948 176.600 -0.035 0.000 1.050 820 E CA -1.218 55.179 56.400 -0.005 0.000 0.896 820 E CB -0.392 29.306 29.700 -0.004 0.000 0.982 820 E HN 0.431 nan 8.360 nan 0.000 0.424 821 P HA 0.106 nan 4.420 nan 0.000 0.274 821 P C -0.509 176.758 177.300 -0.056 0.000 1.231 821 P CA -0.231 62.823 63.100 -0.076 0.000 0.790 821 P CB 0.730 32.370 31.700 -0.101 0.000 0.951 822 T N -2.940 111.580 114.554 -0.057 0.000 2.896 822 T HA 0.289 4.639 4.350 0.000 0.000 0.297 822 T C 0.913 175.586 174.700 -0.046 0.000 1.108 822 T CA -0.753 61.320 62.100 -0.045 0.000 1.004 822 T CB 1.761 70.604 68.868 -0.041 0.000 1.159 822 T HN 0.342 nan 8.240 nan 0.000 0.499 823 E N 0.197 120.375 120.200 -0.037 0.000 2.118 823 E HA -0.189 4.161 4.350 0.000 0.000 0.195 823 E C 1.663 178.240 176.600 -0.039 0.000 0.992 823 E CA 1.312 57.691 56.400 -0.035 0.000 0.804 823 E CB 0.019 29.703 29.700 -0.027 0.000 0.741 823 E HN 0.798 nan 8.360 nan 0.000 0.458 824 E N 1.011 121.187 120.200 -0.040 0.000 2.047 824 E HA -0.139 4.211 4.350 0.000 0.000 0.191 824 E C 1.871 178.438 176.600 -0.056 0.000 0.987 824 E CA 1.390 57.764 56.400 -0.043 0.000 0.799 824 E CB -0.231 29.445 29.700 -0.040 0.000 0.752 824 E HN 0.216 nan 8.360 nan 0.000 0.449 825 A N 0.427 123.209 122.820 -0.064 0.000 2.019 825 A HA -0.126 4.194 4.320 0.000 0.000 0.219 825 A C 2.134 179.666 177.584 -0.086 0.000 1.164 825 A CA 1.369 53.356 52.037 -0.084 0.000 0.644 825 A CB -0.725 18.222 19.000 -0.089 0.000 0.805 825 A HN 0.394 nan 8.150 nan 0.000 0.449 826 L N -0.407 120.775 121.223 -0.069 0.000 2.191 826 L HA -0.090 4.250 4.340 0.000 0.000 0.212 826 L C 1.838 178.673 176.870 -0.059 0.000 1.103 826 L CA 1.962 56.764 54.840 -0.063 0.000 0.769 826 L CB -0.351 41.679 42.059 -0.049 0.000 0.908 826 L HN 0.331 nan 8.230 nan 0.000 0.438 827 K N -0.751 119.614 120.400 -0.058 0.000 2.426 827 K HA 0.100 4.420 4.320 0.000 0.000 0.193 827 K C 1.001 177.561 176.600 -0.067 0.000 1.028 827 K CA 0.491 56.746 56.287 -0.053 0.000 1.047 827 K CB 0.042 32.516 32.500 -0.043 0.000 0.821 827 K HN 0.521 nan 8.250 nan 0.000 0.513 828 S N 0.246 115.890 115.700 -0.094 0.000 2.713 828 S HA 0.173 4.643 4.470 0.000 0.000 0.277 828 S C 0.821 175.330 174.600 -0.152 0.000 1.168 828 S CA -0.725 57.397 58.200 -0.131 0.000 0.994 828 S CB 1.093 64.189 63.200 -0.173 0.000 1.054 828 S HN -0.032 nan 8.310 nan 0.000 0.555 829 E N -0.001 120.065 120.200 -0.224 0.000 2.489 829 E HA 0.237 4.587 4.350 0.000 0.000 0.193 829 E C 0.020 176.425 176.600 -0.325 0.000 1.057 829 E CA -0.011 56.261 56.400 -0.214 0.000 0.866 829 E CB -0.304 29.305 29.700 -0.151 0.000 0.916 829 E HN 0.534 nan 8.360 nan 0.000 0.500 830 L N 1.824 122.793 121.223 -0.423 0.000 2.410 830 L HA 0.132 4.472 4.340 0.000 0.000 0.273 830 L C 0.680 177.437 176.870 -0.188 0.000 1.152 830 L CA 0.004 54.616 54.840 -0.380 0.000 0.855 830 L CB 0.274 42.119 42.059 -0.357 0.000 1.129 830 L HN -0.139 nan 8.230 nan 0.000 0.463 831 L N 2.355 123.507 121.223 -0.117 0.000 2.416 831 L HA 0.534 4.874 4.340 0.000 0.000 0.263 831 L C 0.736 177.525 176.870 -0.136 0.000 1.065 831 L CA -0.843 53.953 54.840 -0.074 0.000 0.798 831 L CB 0.961 43.019 42.059 -0.002 0.000 1.267 831 L HN 0.678 nan 8.230 nan 0.000 0.467 832 A N 0.290 123.041 122.820 -0.115 0.000 2.548 832 A HA 0.378 4.698 4.320 0.000 0.000 0.247 832 A C 1.110 178.335 177.584 -0.598 0.000 1.067 832 A CA 0.744 52.641 52.037 -0.233 0.000 0.757 832 A CB -0.637 18.388 19.000 0.043 0.000 0.996 832 A HN 1.095 nan 8.150 nan 0.000 0.504 833 G N 1.796 109.931 108.800 -1.107 0.000 2.225 833 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 833 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 833 G C 0.095 174.712 174.900 -0.471 0.000 0.988 833 G CA 0.532 44.829 45.100 -1.338 0.000 0.625 833 G HN 0.870 nan 8.290 nan 0.000 0.527 834 E N 1.132 121.159 120.200 -0.288 0.000 2.318 834 E HA 0.368 4.718 4.350 0.000 0.000 0.265 834 E C -1.477 175.062 176.600 -0.101 0.000 1.069 834 E CA -1.336 54.999 56.400 -0.108 0.000 0.893 834 E CB 1.467 31.153 29.700 -0.022 0.000 1.076 834 E HN 0.173 nan 8.360 nan 0.000 0.414 835 P HA 0.020 nan 4.420 nan 0.000 0.255 835 P C 0.152 177.479 177.300 0.045 0.000 1.248 835 P CA 0.449 63.606 63.100 0.095 0.000 0.807 835 P CB 0.461 32.272 31.700 0.185 0.000 1.150 836 E N 1.392 121.591 120.200 -0.002 0.000 2.049 836 E HA -0.193 4.157 4.350 0.000 0.000 0.198 836 E C 2.072 178.687 176.600 0.025 0.000 1.007 836 E CA 1.656 58.062 56.400 0.009 0.000 0.809 836 E CB -1.168 28.533 29.700 0.002 0.000 0.749 836 E HN 0.423 nan 8.360 nan 0.000 0.450 837 I N -1.386 119.193 120.570 0.015 0.000 2.700 837 I HA -0.139 4.031 4.170 0.000 0.000 0.261 837 I C 1.865 178.011 176.117 0.047 0.000 1.219 837 I CA 1.146 62.478 61.300 0.053 0.000 1.463 837 I CB -0.351 37.695 38.000 0.076 0.000 1.092 837 I HN 0.013 nan 8.210 nan 0.000 0.452 838 I N 1.909 122.502 120.570 0.039 0.000 2.676 838 I HA 0.006 4.176 4.170 0.000 0.000 0.259 838 I C 2.031 178.158 176.117 0.018 0.000 1.194 838 I CA 1.152 62.469 61.300 0.029 0.000 1.473 838 I CB -0.566 37.450 38.000 0.028 0.000 1.096 838 I HN 0.595 nan 8.210 nan 0.000 0.443 839 G N 1.300 110.114 108.800 0.023 0.000 2.176 839 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 839 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 839 G C 0.521 175.427 174.900 0.010 0.000 0.979 839 G CA 0.445 45.556 45.100 0.018 0.000 0.641 839 G HN 0.442 nan 8.290 nan 0.000 0.530 840 T N -1.104 113.454 114.554 0.007 0.000 2.847 840 T HA 0.607 4.957 4.350 0.000 0.000 0.279 840 T C 1.728 176.435 174.700 0.011 0.000 0.984 840 T CA 0.740 62.840 62.100 0.000 0.000 0.988 840 T CB 1.514 70.371 68.868 -0.018 0.000 1.040 840 T HN 1.026 nan 8.240 nan 0.000 0.528 841 S N -0.646 115.059 115.700 0.008 0.000 2.515 841 S HA 0.073 4.543 4.470 0.000 0.000 0.231 841 S C 0.432 175.047 174.600 0.024 0.000 0.987 841 S CA 0.290 58.498 58.200 0.013 0.000 0.936 841 S CB -0.892 62.313 63.200 0.008 0.000 0.766 841 S HN 0.996 nan 8.310 nan 0.000 0.528 842 E N -1.110 119.110 120.200 0.033 0.000 2.427 842 E HA 0.387 4.737 4.350 0.000 0.000 0.279 842 E C -1.253 175.408 176.600 0.102 0.000 1.120 842 E CA -1.166 55.273 56.400 0.066 0.000 0.869 842 E CB -0.230 29.504 29.700 0.057 0.000 1.393 842 E HN -0.030 nan 8.360 nan 0.000 0.443 843 F N 2.127 122.066 119.950 -0.019 0.000 2.602 843 F HA 0.242 4.769 4.527 0.000 0.000 0.385 843 F C -2.045 173.746 175.800 -0.015 0.000 1.063 843 F CA -1.535 56.453 58.000 -0.021 0.000 1.233 843 F CB 0.352 39.338 39.000 -0.023 0.000 1.067 843 F HN 0.248 nan 8.300 nan 0.000 0.564 844 P HA -0.032 nan 4.420 nan 0.000 0.261 844 P C -1.028 176.027 177.300 -0.410 0.000 1.183 844 P CA 0.332 63.173 63.100 -0.432 0.000 0.761 844 P CB 0.400 31.833 31.700 -0.444 0.000 0.785 845 Q N 1.528 121.217 119.800 -0.186 0.000 2.226 845 Q HA 0.585 4.925 4.340 0.000 0.000 0.256 845 Q C -0.679 175.265 176.000 -0.093 0.000 0.962 845 Q CA -0.695 55.045 55.803 -0.104 0.000 0.887 845 Q CB 2.548 31.263 28.738 -0.038 0.000 1.282 845 Q HN 0.217 nan 8.270 nan 0.000 0.449 846 V N 1.595 121.471 119.914 -0.062 0.000 2.709 846 V HA 0.330 4.450 4.120 0.000 0.000 0.308 846 V C -0.990 175.089 176.094 -0.025 0.000 1.062 846 V CA -0.832 61.439 62.300 -0.049 0.000 0.901 846 V CB 1.907 33.699 31.823 -0.053 0.000 1.003 846 V HN 0.638 nan 8.190 nan 0.000 0.425 847 K N 5.580 125.967 120.400 -0.022 0.000 2.383 847 K HA 0.299 4.619 4.320 0.000 0.000 0.286 847 K C -0.327 176.268 176.600 -0.009 0.000 1.051 847 K CA -0.099 56.180 56.287 -0.013 0.000 0.974 847 K CB 0.661 33.153 32.500 -0.013 0.000 0.968 847 K HN 0.540 nan 8.250 nan 0.000 0.475 848 K N 2.460 122.857 120.400 -0.005 0.000 2.185 848 K HA 0.050 4.370 4.320 0.000 0.000 0.271 848 K C -0.034 176.565 176.600 -0.003 0.000 1.013 848 K CA -0.565 55.721 56.287 -0.002 0.000 0.943 848 K CB 0.741 33.242 32.500 0.002 0.000 0.998 848 K HN 0.264 nan 8.250 nan 0.000 0.468 849 K N 2.238 122.636 120.400 -0.002 0.000 2.472 849 K HA 0.013 4.333 4.320 0.000 0.000 0.280 849 K C -0.262 176.337 176.600 -0.002 0.000 1.028 849 K CA 0.171 56.456 56.287 -0.003 0.000 1.045 849 K CB 0.280 32.779 32.500 -0.002 0.000 0.902 849 K HN 0.609 nan 8.250 nan 0.000 0.478 850 A N 0.000 122.819 122.820 -0.002 0.000 2.254 850 A HA 0.000 4.320 4.320 0.000 0.000 0.244 850 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 850 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 850 A HN 0.000 nan 8.150 nan 0.000 0.486