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 2fje_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 0.000 177.234 177.300 -0.109 0.000 1.155 702 P CA 0.000 62.944 63.100 -0.260 0.000 0.800 702 P CB 0.000 31.634 31.700 -0.110 0.000 0.726 703 S N 0.374 116.019 115.700 -0.092 0.000 2.603 703 S HA 0.809 5.279 4.470 0.000 0.000 0.268 703 S C -0.353 174.298 174.600 0.086 0.000 1.317 703 S CA -0.363 57.778 58.200 -0.097 0.000 1.012 703 S CB 0.310 63.419 63.200 -0.152 0.000 0.926 703 S HN 0.584 nan 8.310 nan 0.000 0.539 704 F N -1.421 118.481 119.950 -0.080 0.000 2.665 704 F HA 0.694 5.221 4.527 0.000 0.000 0.308 704 F C -1.639 174.147 175.800 -0.023 0.000 1.112 704 F CA -1.442 56.538 58.000 -0.033 0.000 0.972 704 F CB 0.745 39.727 39.000 -0.031 0.000 1.295 704 F HN 0.427 nan 8.300 nan 0.000 0.440 705 V N 2.727 122.703 119.914 0.103 0.000 2.439 705 V HA 0.306 4.426 4.120 0.000 0.000 0.282 705 V C -0.312 175.848 176.094 0.110 0.000 1.039 705 V CA -0.647 61.657 62.300 0.008 0.000 0.913 705 V CB 1.317 33.170 31.823 0.051 0.000 0.983 705 V HN 0.795 nan 8.190 nan 0.000 0.460 706 N N 6.392 125.103 118.700 0.018 0.000 2.406 706 N HA 0.251 4.991 4.740 0.000 0.000 0.251 706 N C -1.754 173.790 175.510 0.057 0.000 1.069 706 N CA -2.010 51.090 53.050 0.083 0.000 0.947 706 N CB 1.726 40.232 38.487 0.032 0.000 1.111 706 N HN 0.232 nan 8.380 nan 0.000 0.497 707 P HA -0.137 nan 4.420 nan 0.000 0.216 707 P C 0.558 177.877 177.300 0.032 0.000 1.153 707 P CA 1.413 64.543 63.100 0.049 0.000 0.858 707 P CB 0.337 32.065 31.700 0.047 0.000 0.789 708 E N -0.482 119.736 120.200 0.031 0.000 2.204 708 E HA -0.161 4.189 4.350 0.000 0.000 0.195 708 E C 1.731 178.338 176.600 0.011 0.000 0.990 708 E CA 0.975 57.387 56.400 0.020 0.000 0.821 708 E CB -0.181 29.532 29.700 0.022 0.000 0.750 708 E HN 0.375 nan 8.360 nan 0.000 0.477 709 K N -0.140 120.265 120.400 0.008 0.000 2.276 709 K HA 0.081 4.401 4.320 0.000 0.000 0.198 709 K C 0.921 177.517 176.600 -0.007 0.000 1.052 709 K CA -0.096 56.188 56.287 -0.004 0.000 0.984 709 K CB 0.284 32.775 32.500 -0.015 0.000 0.836 709 K HN 0.049 nan 8.250 nan 0.000 0.490 710 C N 3.866 123.166 119.300 -0.001 0.000 2.653 710 C HA 0.047 4.507 4.460 0.000 0.000 0.421 710 C C 0.559 175.552 174.990 0.005 0.000 1.334 710 C CA -0.148 58.871 59.018 0.001 0.000 1.885 710 C CB -0.252 27.495 27.740 0.013 0.000 2.645 710 C HN 0.534 nan 8.230 nan 0.000 0.601 711 D N 2.033 122.434 120.400 0.001 0.000 2.599 711 D HA 0.191 4.832 4.640 0.000 0.000 0.249 711 D C 1.134 177.436 176.300 0.004 0.000 1.313 711 D CA 0.376 54.377 54.000 0.002 0.000 0.815 711 D CB -0.555 40.242 40.800 -0.004 0.000 1.077 711 D HN 1.188 nan 8.370 nan 0.000 0.492 712 G N 0.336 109.141 108.800 0.008 0.000 2.233 712 G HA2 -0.382 3.578 3.960 0.000 0.000 0.270 712 G HA3 -0.382 3.578 3.960 0.000 0.000 0.270 712 G C 0.667 175.568 174.900 0.002 0.000 1.011 712 G CA -0.062 45.045 45.100 0.011 0.000 0.762 712 G HN 0.912 nan 8.290 nan 0.000 0.511 713 C N -1.064 118.233 119.300 -0.005 0.000 3.234 713 C HA -0.171 4.289 4.460 0.000 0.000 0.291 713 C C 2.096 177.079 174.990 -0.012 0.000 1.089 713 C CA 0.545 59.556 59.018 -0.012 0.000 2.493 713 C CB -1.663 26.069 27.740 -0.012 0.000 1.512 713 C HN 0.852 nan 8.230 nan 0.000 0.495 714 K N 1.263 121.656 120.400 -0.012 0.000 2.602 714 K HA -0.289 4.031 4.320 0.000 0.000 0.205 714 K C 1.624 178.216 176.600 -0.013 0.000 0.668 714 K CA 2.183 58.463 56.287 -0.012 0.000 0.845 714 K CB -0.839 31.653 32.500 -0.014 0.000 0.262 714 K HN 1.164 nan 8.250 nan 0.000 1.061 715 A N 1.469 124.279 122.820 -0.016 0.000 2.430 715 A HA 0.163 4.483 4.320 0.000 0.000 0.243 715 A C 0.867 178.438 177.584 -0.023 0.000 1.254 715 A CA -0.315 51.712 52.037 -0.017 0.000 0.914 715 A CB -0.218 18.773 19.000 -0.015 0.000 0.998 715 A HN 0.367 nan 8.150 nan 0.000 0.515 716 L N -1.753 119.453 121.223 -0.028 0.000 2.456 716 L HA 0.188 4.528 4.340 0.000 0.000 0.266 716 L C 0.633 177.479 176.870 -0.040 0.000 1.258 716 L CA 0.483 55.300 54.840 -0.037 0.000 0.823 716 L CB -0.686 41.346 42.059 -0.044 0.000 1.100 716 L HN 0.365 nan 8.230 nan 0.000 0.531 717 E N -0.222 119.946 120.200 -0.053 0.000 2.285 717 E HA 0.068 4.418 4.350 0.000 0.000 0.194 717 E C -0.071 176.491 176.600 -0.062 0.000 0.997 717 E CA 0.622 56.989 56.400 -0.055 0.000 0.845 717 E CB 0.283 29.944 29.700 -0.065 0.000 0.782 717 E HN 0.536 nan 8.360 nan 0.000 0.491 718 R N -0.096 120.358 120.500 -0.076 0.000 2.668 718 R HA 0.296 4.637 4.340 0.000 0.000 0.272 718 R C -1.102 175.174 176.300 -0.041 0.000 1.019 718 R CA -0.541 55.517 56.100 -0.071 0.000 0.894 718 R CB 1.819 32.032 30.300 -0.145 0.000 1.228 718 R HN -0.168 nan 8.270 nan 0.000 0.460 719 T N 2.078 116.631 114.554 -0.003 0.000 2.743 719 T HA 0.109 4.459 4.350 0.000 0.000 0.290 719 T C 1.422 176.157 174.700 0.059 0.000 0.908 719 T CA 0.107 62.216 62.100 0.015 0.000 1.092 719 T CB 1.202 70.078 68.868 0.014 0.000 0.882 719 T HN 0.725 nan 8.240 nan 0.000 0.531 720 A N 3.361 126.208 122.820 0.045 0.000 1.859 720 A HA -0.197 4.123 4.320 0.000 0.000 0.217 720 A C 2.666 180.319 177.584 0.115 0.000 1.198 720 A CA 2.156 54.254 52.037 0.101 0.000 0.629 720 A CB -1.396 17.628 19.000 0.039 0.000 0.830 720 A HN 1.076 nan 8.150 nan 0.000 0.446 721 C N -0.785 118.536 119.300 0.036 0.000 2.413 721 C HA -0.095 4.365 4.460 0.000 0.000 0.276 721 C C 2.518 177.502 174.990 -0.011 0.000 1.236 721 C CA 1.424 60.441 59.018 -0.002 0.000 1.735 721 C CB -1.579 26.141 27.740 -0.033 0.000 2.031 721 C HN 0.735 nan 8.230 nan 0.000 0.474 722 E N -0.011 120.190 120.200 0.002 0.000 2.110 722 E HA -0.268 4.082 4.350 0.000 0.000 0.193 722 E C 2.066 178.678 176.600 0.021 0.000 0.988 722 E CA 1.504 57.897 56.400 -0.011 0.000 0.804 722 E CB -0.491 29.204 29.700 -0.008 0.000 0.745 722 E HN 0.839 nan 8.360 nan 0.000 0.458 723 Y N 0.422 120.701 120.300 -0.035 0.000 2.200 723 Y HA -0.138 4.412 4.550 0.000 0.000 0.290 723 Y C 1.941 177.830 175.900 -0.019 0.000 1.137 723 Y CA 1.411 59.495 58.100 -0.026 0.000 1.163 723 Y CB -0.188 38.257 38.460 -0.025 0.000 0.988 723 Y HN 0.127 nan 8.280 nan 0.000 0.518 724 I N -0.040 120.298 120.570 -0.386 0.000 2.852 724 I HA -0.008 4.162 4.170 0.000 0.000 0.264 724 I C 0.800 176.773 176.117 -0.239 0.000 1.179 724 I CA 0.112 61.141 61.300 -0.451 0.000 1.480 724 I CB -0.441 37.450 38.000 -0.181 0.000 1.111 724 I HN 0.328 nan 8.210 nan 0.000 0.441 725 C N 4.071 123.287 119.300 -0.141 0.000 2.531 725 C HA 0.016 4.476 4.460 0.000 0.000 0.401 725 C C -0.581 174.358 174.990 -0.085 0.000 1.473 725 C CA -0.932 58.038 59.018 -0.081 0.000 1.472 725 C CB -0.432 27.271 27.740 -0.061 0.000 2.429 725 C HN 0.337 nan 8.230 nan 0.000 0.620 726 P HA -0.021 nan 4.420 nan 0.000 0.225 726 P C 0.763 178.022 177.300 -0.068 0.000 1.148 726 P CA 1.167 64.227 63.100 -0.067 0.000 0.779 726 P CB 0.027 31.698 31.700 -0.048 0.000 0.780 727 N N -0.776 117.896 118.700 -0.047 0.000 2.200 727 N HA 0.034 4.774 4.740 0.000 0.000 0.224 727 N C -0.413 175.076 175.510 -0.035 0.000 1.179 727 N CA -0.020 53.004 53.050 -0.042 0.000 0.877 727 N CB -0.560 37.914 38.487 -0.021 0.000 1.072 727 N HN -0.191 nan 8.380 nan 0.000 0.519 728 D N -0.093 120.280 120.400 -0.046 0.000 2.708 728 D HA -0.189 4.451 4.640 0.000 0.000 0.236 728 D C 0.421 176.692 176.300 -0.048 0.000 1.146 728 D CA 0.542 54.514 54.000 -0.048 0.000 0.662 728 D CB -1.031 39.746 40.800 -0.039 0.000 1.059 728 D HN 0.368 nan 8.370 nan 0.000 0.428 729 L N -0.988 120.206 121.223 -0.049 0.000 2.357 729 L HA 0.169 4.509 4.340 0.000 0.000 0.211 729 L C 1.196 177.998 176.870 -0.114 0.000 1.075 729 L CA 0.062 54.870 54.840 -0.053 0.000 0.830 729 L CB -0.228 41.822 42.059 -0.016 0.000 0.996 729 L HN 0.157 nan 8.230 nan 0.000 0.467 730 M N 0.582 120.113 119.600 -0.115 0.000 2.185 730 M HA 0.295 4.775 4.480 0.000 0.000 0.357 730 M C 0.033 176.209 176.300 -0.206 0.000 1.260 730 M CA 0.702 55.904 55.300 -0.163 0.000 1.124 730 M CB 0.566 33.105 32.600 -0.103 0.000 1.600 730 M HN -0.090 nan 8.290 nan 0.000 0.467 731 T N 3.021 117.364 114.554 -0.351 0.000 2.792 731 T HA 0.714 5.064 4.350 0.000 0.000 0.303 731 T C -1.366 173.149 174.700 -0.308 0.000 1.310 731 T CA -0.674 61.239 62.100 -0.313 0.000 1.007 731 T CB 1.389 70.057 68.868 -0.334 0.000 1.335 731 T HN 0.580 nan 8.240 nan 0.000 0.504 732 L N 2.306 123.461 121.223 -0.113 0.000 2.322 732 L HA 0.495 4.836 4.340 0.000 0.000 0.279 732 L C -0.402 176.559 176.870 0.153 0.000 1.036 732 L CA -0.738 54.114 54.840 0.019 0.000 0.807 732 L CB 1.437 43.510 42.059 0.024 0.000 1.226 732 L HN 0.650 nan 8.230 nan 0.000 0.433 733 D N 2.167 122.716 120.400 0.247 0.000 2.479 733 D HA 0.121 4.761 4.640 0.000 0.000 0.218 733 D C 0.763 177.129 176.300 0.110 0.000 1.131 733 D CA -0.368 53.772 54.000 0.232 0.000 0.916 733 D CB 0.976 41.888 40.800 0.186 0.000 1.022 733 D HN 0.276 nan 8.370 nan 0.000 0.515 734 K N 1.802 122.253 120.400 0.084 0.000 2.242 734 K HA -0.243 4.077 4.320 0.000 0.000 0.206 734 K C 1.520 178.143 176.600 0.038 0.000 1.045 734 K CA 1.382 57.699 56.287 0.050 0.000 0.930 734 K CB 0.069 32.593 32.500 0.040 0.000 0.726 734 K HN 0.320 nan 8.250 nan 0.000 0.462 735 E N 1.417 121.638 120.200 0.036 0.000 2.015 735 E HA -0.116 4.234 4.350 0.000 0.000 0.191 735 E C 1.324 177.936 176.600 0.020 0.000 0.991 735 E CA 1.641 58.053 56.400 0.021 0.000 0.802 735 E CB 0.056 29.762 29.700 0.011 0.000 0.759 735 E HN 0.252 nan 8.360 nan 0.000 0.447 736 K N -0.572 119.842 120.400 0.025 0.000 2.296 736 K HA 0.059 4.379 4.320 0.000 0.000 0.200 736 K C 0.083 176.702 176.600 0.031 0.000 1.048 736 K CA 0.667 56.968 56.287 0.024 0.000 0.966 736 K CB 0.161 32.675 32.500 0.024 0.000 0.754 736 K HN 0.121 nan 8.250 nan 0.000 0.466 737 M N 0.693 120.317 119.600 0.041 0.000 2.620 737 M HA -0.185 4.295 4.480 0.000 0.000 0.208 737 M C -1.146 175.180 176.300 0.043 0.000 0.468 737 M CA 1.276 56.598 55.300 0.037 0.000 0.603 737 M CB -1.858 30.756 32.600 0.023 0.000 2.246 737 M HN 0.087 nan 8.290 nan 0.000 0.753 738 K N -0.721 119.719 120.400 0.067 0.000 2.464 738 K HA 0.825 5.145 4.320 0.000 0.000 0.253 738 K C 0.015 176.694 176.600 0.131 0.000 0.933 738 K CA -0.227 56.106 56.287 0.077 0.000 0.801 738 K CB 2.308 34.849 32.500 0.069 0.000 1.271 738 K HN 0.230 nan 8.250 nan 0.000 0.430 739 A N 1.810 124.690 122.820 0.100 0.000 2.272 739 A HA 0.684 5.004 4.320 0.000 0.000 0.275 739 A C -1.035 176.667 177.584 0.197 0.000 1.096 739 A CA -0.066 52.025 52.037 0.089 0.000 0.822 739 A CB 0.095 19.094 19.000 -0.001 0.000 1.088 739 A HN 0.755 nan 8.150 nan 0.000 0.495 740 Y N -1.057 119.252 120.300 0.014 0.000 2.641 740 Y HA 0.526 5.076 4.550 0.000 0.000 0.333 740 Y C -0.871 175.041 175.900 0.021 0.000 1.174 740 Y CA -1.448 56.667 58.100 0.025 0.000 1.057 740 Y CB 0.947 39.424 38.460 0.028 0.000 1.322 740 Y HN 0.537 nan 8.280 nan 0.000 0.457 741 N N 2.435 121.213 118.700 0.130 0.000 2.408 741 N HA 0.140 4.880 4.740 0.000 0.000 0.257 741 N C 0.688 176.287 175.510 0.149 0.000 1.064 741 N CA -0.318 52.757 53.050 0.042 0.000 0.952 741 N CB 1.028 39.560 38.487 0.075 0.000 1.093 741 N HN 0.981 nan 8.380 nan 0.000 0.490 742 R N 2.384 122.888 120.500 0.006 0.000 2.276 742 R HA 0.067 4.407 4.340 0.000 0.000 0.203 742 R C -0.026 176.349 176.300 0.126 0.000 1.017 742 R CA 0.786 56.976 56.100 0.149 0.000 1.010 742 R CB 0.249 30.560 30.300 0.018 0.000 0.900 742 R HN 0.544 nan 8.270 nan 0.000 0.469 743 E N 1.099 121.347 120.200 0.081 0.000 3.191 743 E HA 0.163 4.513 4.350 0.000 0.000 0.303 743 E C -2.141 174.504 176.600 0.076 0.000 1.197 743 E CA -1.586 54.858 56.400 0.073 0.000 0.901 743 E CB 1.348 31.079 29.700 0.053 0.000 1.446 743 E HN -0.023 nan 8.360 nan 0.000 0.385 744 P HA -0.187 nan 4.420 nan 0.000 0.217 744 P C 0.728 178.104 177.300 0.127 0.000 1.148 744 P CA 1.247 64.400 63.100 0.088 0.000 0.828 744 P CB 0.180 31.923 31.700 0.072 0.000 0.783 745 D N -1.958 118.512 120.400 0.116 0.000 2.352 745 D HA -0.056 4.584 4.640 0.000 0.000 0.232 745 D C 1.266 177.650 176.300 0.140 0.000 1.055 745 D CA 0.455 54.538 54.000 0.139 0.000 0.891 745 D CB -0.547 40.307 40.800 0.091 0.000 0.897 745 D HN 0.114 nan 8.370 nan 0.000 0.529 746 M N 0.226 119.906 119.600 0.132 0.000 2.412 746 M HA 0.152 4.632 4.480 0.000 0.000 0.315 746 M C -0.204 176.193 176.300 0.161 0.000 1.092 746 M CA -0.506 54.865 55.300 0.119 0.000 0.974 746 M CB 0.138 32.778 32.600 0.067 0.000 1.437 746 M HN 0.137 nan 8.290 nan 0.000 0.524 747 C N 0.974 120.404 119.300 0.215 0.000 2.415 747 C HA 0.191 4.651 4.460 0.000 0.000 0.369 747 C C 1.089 176.329 174.990 0.417 0.000 1.279 747 C CA -0.293 58.865 59.018 0.233 0.000 1.886 747 C CB -0.197 27.619 27.740 0.127 0.000 2.468 747 C HN 0.761 nan 8.230 nan 0.000 0.553 748 W N 3.165 124.562 121.300 0.162 0.000 3.256 748 W HA 0.229 4.889 4.660 0.000 0.000 0.269 748 W C 1.211 177.876 176.519 0.243 0.000 1.310 748 W CA 0.297 57.768 57.345 0.209 0.000 1.673 748 W CB -0.407 29.130 29.460 0.129 0.000 1.115 748 W HN 0.888 nan 8.180 nan 0.000 0.686 749 E N -0.842 119.513 120.200 0.257 0.000 2.320 749 E HA -0.313 4.037 4.350 0.000 0.000 0.234 749 E C 1.315 178.059 176.600 0.241 0.000 1.183 749 E CA 0.629 57.090 56.400 0.101 0.000 0.713 749 E CB -1.775 27.949 29.700 0.040 0.000 1.226 749 E HN 0.503 nan 8.360 nan 0.000 0.382 750 C N -2.044 117.429 119.300 0.288 0.000 2.539 750 C HA 0.070 4.530 4.460 0.000 0.000 0.268 750 C C 1.271 176.520 174.990 0.431 0.000 1.395 750 C CA 0.385 59.611 59.018 0.347 0.000 1.757 750 C CB -0.776 27.238 27.740 0.456 0.000 1.851 750 C HN 0.706 nan 8.230 nan 0.000 0.545 751 Y N 0.790 121.164 120.300 0.123 0.000 4.798 751 Y HA -0.288 4.262 4.550 0.000 0.000 0.237 751 Y C 1.892 177.842 175.900 0.083 0.000 1.017 751 Y CA 0.804 58.973 58.100 0.115 0.000 2.010 751 Y CB -2.446 36.144 38.460 0.216 0.000 1.582 751 Y HN 0.464 nan 8.280 nan 0.000 0.621 752 S N -0.563 115.244 115.700 0.178 0.000 2.356 752 S HA -0.272 4.198 4.470 0.000 0.000 0.223 752 S C 2.178 176.803 174.600 0.041 0.000 1.032 752 S CA 1.478 59.742 58.200 0.106 0.000 1.005 752 S CB -0.667 62.579 63.200 0.077 0.000 0.867 752 S HN 0.792 nan 8.310 nan 0.000 0.449 753 C N 1.192 120.495 119.300 0.005 0.000 2.413 753 C HA 0.009 4.469 4.460 0.000 0.000 0.276 753 C C 2.404 177.367 174.990 -0.045 0.000 1.236 753 C CA 0.327 59.326 59.018 -0.031 0.000 1.735 753 C CB -1.608 26.096 27.740 -0.059 0.000 2.031 753 C HN 0.321 nan 8.230 nan 0.000 0.474 754 V N 2.142 122.020 119.914 -0.060 0.000 2.287 754 V HA -0.264 3.856 4.120 0.000 0.000 0.248 754 V C 2.904 178.976 176.094 -0.036 0.000 1.053 754 V CA 2.650 64.910 62.300 -0.067 0.000 1.027 754 V CB -0.785 31.013 31.823 -0.042 0.000 0.646 754 V HN 0.615 nan 8.190 nan 0.000 0.447 755 K N -0.607 119.794 120.400 0.001 0.000 2.148 755 K HA -0.087 4.233 4.320 0.000 0.000 0.204 755 K C 1.842 178.410 176.600 -0.053 0.000 1.050 755 K CA 1.207 57.470 56.287 -0.039 0.000 0.942 755 K CB -0.193 32.302 32.500 -0.008 0.000 0.724 755 K HN 0.321 nan 8.250 nan 0.000 0.446 756 M N 0.086 119.668 119.600 -0.030 0.000 2.502 756 M HA 0.030 4.510 4.480 0.000 0.000 0.243 756 M C 0.633 176.914 176.300 -0.031 0.000 1.130 756 M CA -0.059 55.224 55.300 -0.027 0.000 1.055 756 M CB -0.850 31.758 32.600 0.015 0.000 1.457 756 M HN 0.061 nan 8.290 nan 0.000 0.488 757 C N 5.893 125.167 119.300 -0.043 0.000 2.540 757 C HA 0.213 4.673 4.460 0.000 0.000 0.377 757 C C -0.221 174.737 174.990 -0.053 0.000 1.274 757 C CA -1.219 57.772 59.018 -0.046 0.000 1.718 757 C CB 0.005 27.709 27.740 -0.059 0.000 2.391 757 C HN 0.348 nan 8.230 nan 0.000 0.565 758 P HA -0.131 nan 4.420 nan 0.000 0.222 758 P C 0.834 178.106 177.300 -0.047 0.000 1.147 758 P CA 1.525 64.595 63.100 -0.050 0.000 0.790 758 P CB 0.133 31.805 31.700 -0.046 0.000 0.780 759 Q N -1.192 118.581 119.800 -0.044 0.000 2.356 759 Q HA 0.187 4.527 4.340 0.000 0.000 0.205 759 Q C 1.397 177.369 176.000 -0.047 0.000 0.901 759 Q CA 0.639 56.418 55.803 -0.040 0.000 0.938 759 Q CB -0.273 28.446 28.738 -0.032 0.000 1.081 759 Q HN 0.324 nan 8.270 nan 0.000 0.517 760 G N 1.445 110.210 108.800 -0.059 0.000 2.305 760 G HA2 -0.319 3.641 3.960 0.000 0.000 0.287 760 G HA3 -0.319 3.641 3.960 0.000 0.000 0.287 760 G C 0.738 175.591 174.900 -0.078 0.000 1.036 760 G CA 0.516 45.574 45.100 -0.070 0.000 0.887 760 G HN 0.461 nan 8.290 nan 0.000 0.505 761 A N -0.915 121.858 122.820 -0.079 0.000 2.275 761 A HA 0.646 4.966 4.320 0.000 0.000 0.212 761 A C 1.002 178.494 177.584 -0.152 0.000 1.201 761 A CA 0.423 52.409 52.037 -0.086 0.000 0.843 761 A CB 0.178 19.148 19.000 -0.051 0.000 0.873 761 A HN 0.677 nan 8.150 nan 0.000 0.492 762 I N -0.134 120.325 120.570 -0.185 0.000 2.441 762 I HA 0.423 4.593 4.170 0.000 0.000 0.295 762 I C -0.692 175.201 176.117 -0.374 0.000 0.994 762 I CA -0.696 60.429 61.300 -0.291 0.000 1.144 762 I CB 1.822 39.698 38.000 -0.207 0.000 1.314 762 I HN 0.038 nan 8.210 nan 0.000 0.445 763 D N 3.950 123.950 120.400 -0.666 0.000 2.636 763 D HA 0.637 5.277 4.640 0.000 0.000 0.275 763 D C -1.503 174.448 176.300 -0.581 0.000 1.130 763 D CA -0.350 53.307 54.000 -0.572 0.000 1.031 763 D CB 2.704 43.156 40.800 -0.580 0.000 1.451 763 D HN 0.120 nan 8.370 nan 0.000 0.505 764 V N 1.516 121.274 119.914 -0.260 0.000 2.588 764 V HA 0.514 4.634 4.120 0.000 0.000 0.304 764 V C -0.309 175.871 176.094 0.143 0.000 1.042 764 V CA -0.829 61.385 62.300 -0.144 0.000 0.877 764 V CB 1.832 33.385 31.823 -0.449 0.000 0.996 764 V HN 0.424 nan 8.190 nan 0.000 0.425 765 R N 3.008 123.627 120.500 0.197 0.000 2.288 765 R HA 0.456 4.796 4.340 0.000 0.000 0.326 765 R C 0.327 176.585 176.300 -0.070 0.000 0.959 765 R CA -0.243 55.920 56.100 0.104 0.000 0.834 765 R CB 1.280 31.582 30.300 0.003 0.000 1.157 765 R HN 0.941 nan 8.270 nan 0.000 0.470 766 G N 3.641 112.402 108.800 -0.066 0.000 2.349 766 G HA2 -0.157 3.803 3.960 0.000 0.000 0.232 766 G HA3 -0.157 3.803 3.960 0.000 0.000 0.232 766 G C -0.371 174.387 174.900 -0.236 0.000 1.240 766 G CA -0.006 45.004 45.100 -0.151 0.000 0.870 766 G HN 0.569 nan 8.290 nan 0.000 0.528 767 Y N 0.664 120.795 120.300 -0.282 0.000 2.895 767 Y HA -0.005 4.545 4.550 0.000 0.000 0.334 767 Y C 1.984 177.651 175.900 -0.387 0.000 1.261 767 Y CA 0.373 58.263 58.100 -0.349 0.000 1.560 767 Y CB 0.370 38.538 38.460 -0.486 0.000 1.253 767 Y HN 0.436 nan 8.280 nan 0.000 0.582 768 V N -0.799 119.071 119.914 -0.073 0.000 2.720 768 V HA -0.238 3.882 4.120 0.000 0.000 0.256 768 V C 1.174 177.224 176.094 -0.073 0.000 1.082 768 V CA 1.984 64.240 62.300 -0.074 0.000 1.101 768 V CB -0.383 31.417 31.823 -0.038 0.000 0.693 768 V HN 0.759 nan 8.190 nan 0.000 0.479 769 D N 1.106 121.455 120.400 -0.086 0.000 2.158 769 D HA -0.192 4.448 4.640 0.000 0.000 0.197 769 D C 1.659 177.993 176.300 0.057 0.000 0.995 769 D CA 2.553 56.541 54.000 -0.020 0.000 0.846 769 D CB -0.320 40.482 40.800 0.004 0.000 0.941 769 D HN 0.942 nan 8.370 nan 0.000 0.456 770 Y N -2.720 117.613 120.300 0.055 0.000 2.610 770 Y HA 0.519 5.069 4.550 0.000 0.000 0.254 770 Y C -0.290 175.635 175.900 0.041 0.000 1.110 770 Y CA -0.807 57.315 58.100 0.037 0.000 1.238 770 Y CB -0.119 38.355 38.460 0.023 0.000 1.322 770 Y HN -0.309 nan 8.280 nan 0.000 0.547 771 S N 4.013 119.715 115.700 0.002 0.000 2.420 771 S HA 0.492 4.962 4.470 0.000 0.000 0.313 771 S C -2.515 172.102 174.600 0.027 0.000 1.079 771 S CA -0.960 57.269 58.200 0.049 0.000 1.104 771 S CB 0.868 64.034 63.200 -0.057 0.000 0.969 771 S HN 0.102 nan 8.310 nan 0.000 0.471 772 P HA 0.213 nan 4.420 nan 0.000 0.272 772 P C -0.343 176.965 177.300 0.013 0.000 1.230 772 P CA -0.497 62.618 63.100 0.026 0.000 0.788 772 P CB 0.460 32.178 31.700 0.030 0.000 0.949 773 L N 0.696 121.923 121.223 0.006 0.000 2.464 773 L HA 0.328 4.668 4.340 0.000 0.000 0.264 773 L C 1.722 178.602 176.870 0.017 0.000 1.199 773 L CA 0.917 55.758 54.840 0.002 0.000 0.818 773 L CB -0.319 41.736 42.059 -0.007 0.000 1.102 773 L HN 0.811 nan 8.230 nan 0.000 0.473 774 G N 0.894 109.710 108.800 0.025 0.000 2.259 774 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 774 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 774 G C 0.411 175.347 174.900 0.060 0.000 1.001 774 G CA -0.311 44.815 45.100 0.044 0.000 0.627 774 G HN 1.022 nan 8.290 nan 0.000 0.501 775 G N 0.074 108.902 108.800 0.047 0.000 2.448 775 G HA2 0.837 4.797 3.960 0.000 0.000 0.285 775 G HA3 0.837 4.797 3.960 0.000 0.000 0.285 775 G C -0.154 174.804 174.900 0.096 0.000 1.176 775 G CA 0.499 45.629 45.100 0.049 0.000 0.852 775 G HN 1.698 nan 8.290 nan 0.000 0.530 776 A N -0.168 122.728 122.820 0.127 0.000 2.589 776 A HA 0.580 4.900 4.320 0.000 0.000 0.296 776 A C -1.083 176.631 177.584 0.216 0.000 1.062 776 A CA -0.511 51.632 52.037 0.178 0.000 0.686 776 A CB 1.148 20.250 19.000 0.170 0.000 1.282 776 A HN 1.025 nan 8.150 nan 0.000 0.404 777 C N 1.848 121.325 119.300 0.295 0.000 2.346 777 C HA 0.665 5.125 4.460 0.000 0.000 0.326 777 C C -0.267 175.008 174.990 0.475 0.000 1.224 777 C CA -0.531 58.702 59.018 0.358 0.000 1.408 777 C CB 0.526 28.389 27.740 0.205 0.000 2.089 777 C HN 0.639 nan 8.230 nan 0.000 0.456 778 V N 6.870 127.012 119.914 0.380 0.000 2.378 778 V HA 0.510 4.630 4.120 0.000 0.000 0.288 778 V C -2.082 173.986 176.094 -0.043 0.000 1.016 778 V CA -1.094 61.318 62.300 0.187 0.000 0.840 778 V CB 1.766 33.651 31.823 0.103 0.000 0.994 778 V HN 0.711 nan 8.190 nan 0.000 0.431 779 P HA 0.568 nan 4.420 nan 0.000 0.290 779 P C -1.147 175.875 177.300 -0.465 0.000 1.283 779 P CA -0.895 61.651 63.100 -0.922 0.000 0.869 779 P CB 1.988 32.779 31.700 -1.515 0.000 1.100 780 M N 1.840 121.180 119.600 -0.434 0.000 1.956 780 M HA 0.305 4.785 4.480 0.000 0.000 0.256 780 M C 0.059 176.218 176.300 -0.234 0.000 0.869 780 M CA -0.358 54.794 55.300 -0.247 0.000 0.886 780 M CB 1.856 34.355 32.600 -0.168 0.000 1.739 780 M HN 0.271 nan 8.290 nan 0.000 0.381 781 R N 1.108 121.480 120.500 -0.213 0.000 2.298 781 R HA 0.579 4.919 4.340 0.000 0.000 0.310 781 R C 0.315 176.556 176.300 -0.100 0.000 1.068 781 R CA 0.127 56.140 56.100 -0.146 0.000 0.957 781 R CB 0.931 31.152 30.300 -0.131 0.000 1.003 781 R HN 0.768 nan 8.270 nan 0.000 0.454 782 G N 0.604 109.374 108.800 -0.050 0.000 2.945 782 G HA2 0.077 4.037 3.960 0.000 0.000 0.156 782 G HA3 0.077 4.037 3.960 0.000 0.000 0.156 782 G C 0.568 175.469 174.900 0.001 0.000 1.375 782 G CA 0.324 45.407 45.100 -0.029 0.000 1.039 782 G HN 0.642 nan 8.290 nan 0.000 0.586 783 T N -3.050 111.551 114.554 0.079 0.000 3.042 783 T HA 0.064 4.414 4.350 0.000 0.000 0.245 783 T C 2.155 177.097 174.700 0.405 0.000 1.029 783 T CA 1.483 63.721 62.100 0.229 0.000 1.120 783 T CB -0.121 68.871 68.868 0.207 0.000 0.917 783 T HN 0.630 nan 8.240 nan 0.000 0.467 784 S N 1.243 117.076 115.700 0.221 0.000 2.512 784 S HA 0.313 4.783 4.470 0.000 0.000 0.216 784 S C -0.076 174.616 174.600 0.153 0.000 1.006 784 S CA -0.081 58.225 58.200 0.175 0.000 0.915 784 S CB -0.147 63.117 63.200 0.108 0.000 0.824 784 S HN 0.769 nan 8.310 nan 0.000 0.497 785 D N -0.192 120.291 120.400 0.138 0.000 2.643 785 D HA 0.614 5.254 4.640 0.000 0.000 0.283 785 D C -1.216 175.139 176.300 0.093 0.000 1.242 785 D CA -0.766 53.310 54.000 0.126 0.000 0.863 785 D CB 0.935 41.788 40.800 0.090 0.000 1.382 785 D HN 0.200 nan 8.370 nan 0.000 0.444 786 I N -0.500 120.125 120.570 0.091 0.000 2.619 786 I HA 0.467 4.638 4.170 0.000 0.000 0.292 786 I C -1.483 174.587 176.117 -0.078 0.000 1.100 786 I CA -1.008 60.291 61.300 -0.002 0.000 1.043 786 I CB 1.506 39.545 38.000 0.064 0.000 1.239 786 I HN 0.401 nan 8.210 nan 0.000 0.420 787 M N 6.321 125.805 119.600 -0.193 0.000 2.404 787 M HA 0.403 4.883 4.480 0.000 0.000 0.338 787 M C -1.759 174.389 176.300 -0.254 0.000 1.150 787 M CA -0.264 54.934 55.300 -0.170 0.000 1.016 787 M CB 1.743 34.270 32.600 -0.121 0.000 1.672 787 M HN 0.454 nan 8.290 nan 0.000 0.448 788 W N 0.376 121.631 121.300 -0.075 0.000 2.819 788 W HA 0.530 5.190 4.660 0.000 0.000 0.337 788 W C -0.792 175.750 176.519 0.038 0.000 1.077 788 W CA -0.376 56.981 57.345 0.021 0.000 1.226 788 W CB 2.211 31.734 29.460 0.105 0.000 1.419 788 W HN 0.355 nan 8.180 nan 0.000 0.502 789 T N 2.534 117.278 114.554 0.317 0.000 2.809 789 T HA 0.489 4.839 4.350 0.000 0.000 0.284 789 T C -1.072 173.788 174.700 0.267 0.000 0.992 789 T CA -0.564 61.654 62.100 0.196 0.000 0.957 789 T CB 1.071 69.999 68.868 0.101 0.000 0.942 789 T HN 0.091 nan 8.240 nan 0.000 0.439 790 V N 4.307 124.372 119.914 0.252 0.000 2.357 790 V HA 0.484 4.605 4.120 0.000 0.000 0.284 790 V C 0.103 176.359 176.094 0.270 0.000 1.018 790 V CA -0.819 61.653 62.300 0.287 0.000 0.841 790 V CB 1.452 33.493 31.823 0.364 0.000 0.991 790 V HN 0.693 nan 8.190 nan 0.000 0.437 791 K N 4.127 124.678 120.400 0.252 0.000 2.235 791 K HA 0.508 4.828 4.320 0.000 0.000 0.266 791 K C -1.231 175.557 176.600 0.312 0.000 0.980 791 K CA -0.597 55.837 56.287 0.245 0.000 0.849 791 K CB 0.977 33.572 32.500 0.159 0.000 1.098 791 K HN 0.502 nan 8.250 nan 0.000 0.445 792 Y N 2.153 122.490 120.300 0.062 0.000 2.300 792 Y HA 0.124 4.674 4.550 0.000 0.000 0.328 792 Y C 1.740 177.671 175.900 0.051 0.000 1.270 792 Y CA -0.604 57.531 58.100 0.057 0.000 1.352 792 Y CB 0.920 39.409 38.460 0.048 0.000 1.286 792 Y HN 0.637 nan 8.280 nan 0.000 0.536 793 R N 1.427 122.011 120.500 0.141 0.000 2.105 793 R HA -0.190 4.150 4.340 0.000 0.000 0.239 793 R C 1.063 177.431 176.300 0.114 0.000 1.135 793 R CA 2.000 58.157 56.100 0.095 0.000 0.967 793 R CB -0.387 29.945 30.300 0.053 0.000 0.861 793 R HN 0.945 nan 8.270 nan 0.000 0.442 794 N N -1.489 117.306 118.700 0.158 0.000 2.461 794 N HA 0.021 4.761 4.740 0.000 0.000 0.188 794 N C 0.846 176.412 175.510 0.095 0.000 1.134 794 N CA 0.502 53.623 53.050 0.118 0.000 0.878 794 N CB 0.599 39.159 38.487 0.122 0.000 0.972 794 N HN 0.368 nan 8.380 nan 0.000 0.456 795 G N 1.139 110.007 108.800 0.113 0.000 2.232 795 G HA2 -0.320 3.640 3.960 0.000 0.000 0.226 795 G HA3 -0.320 3.640 3.960 0.000 0.000 0.226 795 G C -0.013 174.918 174.900 0.052 0.000 0.996 795 G CA -0.044 45.101 45.100 0.074 0.000 0.626 795 G HN 0.473 nan 8.290 nan 0.000 0.509 796 K N 0.852 121.272 120.400 0.033 0.000 2.524 796 K HA 0.376 4.696 4.320 0.000 0.000 0.279 796 K C -0.406 176.163 176.600 -0.053 0.000 0.993 796 K CA 0.360 56.591 56.287 -0.093 0.000 1.030 796 K CB 0.431 32.730 32.500 -0.335 0.000 0.891 796 K HN 0.156 nan 8.250 nan 0.000 0.488 797 V N 6.599 126.467 119.914 -0.076 0.000 2.483 797 V HA 0.361 4.481 4.120 0.000 0.000 0.297 797 V C -0.369 175.669 176.094 -0.093 0.000 1.027 797 V CA -0.838 61.444 62.300 -0.031 0.000 0.855 797 V CB 1.511 33.327 31.823 -0.012 0.000 0.995 797 V HN 0.660 nan 8.190 nan 0.000 0.424 798 L N 5.374 126.555 121.223 -0.070 0.000 2.334 798 L HA 0.722 5.062 4.340 0.000 0.000 0.276 798 L C -0.133 176.564 176.870 -0.288 0.000 1.014 798 L CA -0.743 53.967 54.840 -0.217 0.000 0.815 798 L CB 2.072 44.064 42.059 -0.112 0.000 1.268 798 L HN 0.501 nan 8.230 nan 0.000 0.428 799 R N 2.430 122.597 120.500 -0.555 0.000 2.513 799 R HA 0.692 5.032 4.340 0.000 0.000 0.301 799 R C -1.584 174.295 176.300 -0.701 0.000 0.968 799 R CA -0.525 55.324 56.100 -0.419 0.000 0.872 799 R CB 2.083 32.248 30.300 -0.224 0.000 1.177 799 R HN 0.342 nan 8.270 nan 0.000 0.444 800 F N 0.749 120.657 119.950 -0.069 0.000 2.620 800 F HA 0.548 5.076 4.527 0.000 0.000 0.320 800 F C -0.091 175.445 175.800 -0.440 0.000 1.069 800 F CA -0.987 56.861 58.000 -0.253 0.000 0.953 800 F CB 2.296 41.101 39.000 -0.324 0.000 1.322 800 F HN 0.129 nan 8.300 nan 0.000 0.479 801 K N 1.957 122.100 120.400 -0.427 0.000 2.588 801 K HA 0.566 4.886 4.320 0.000 0.000 0.250 801 K C -2.184 174.212 176.600 -0.339 0.000 0.972 801 K CA -0.346 55.721 56.287 -0.366 0.000 0.821 801 K CB 1.300 33.731 32.500 -0.116 0.000 1.249 801 K HN 0.575 nan 8.250 nan 0.000 0.442 802 F N 1.703 121.769 119.950 0.192 0.000 2.577 802 F HA 0.634 5.161 4.527 0.000 0.000 0.318 802 F C 0.509 176.382 175.800 0.121 0.000 1.065 802 F CA -1.382 56.705 58.000 0.145 0.000 0.929 802 F CB 1.812 40.900 39.000 0.148 0.000 1.237 802 F HN 0.481 nan 8.300 nan 0.000 0.468 803 A N 1.628 124.622 122.820 0.290 0.000 2.366 803 A HA 0.547 4.867 4.320 0.000 0.000 0.249 803 A C 0.556 178.260 177.584 0.199 0.000 1.084 803 A CA -0.157 51.993 52.037 0.189 0.000 0.794 803 A CB 0.103 19.181 19.000 0.130 0.000 1.034 803 A HN 0.984 nan 8.150 nan 0.000 0.491 804 I N -3.112 117.563 120.570 0.174 0.000 4.730 804 I HA 0.494 4.665 4.170 0.000 0.000 0.332 804 I C 0.331 176.524 176.117 0.127 0.000 1.299 804 I CA -0.172 61.242 61.300 0.188 0.000 1.294 804 I CB 0.336 38.493 38.000 0.262 0.000 1.317 804 I HN 0.551 nan 8.210 nan 0.000 0.457 805 R N 1.044 121.590 120.500 0.076 0.000 2.604 805 R HA 0.292 4.632 4.340 0.000 0.000 0.261 805 R C -0.072 176.196 176.300 -0.052 0.000 1.080 805 R CA 0.462 56.525 56.100 -0.061 0.000 0.917 805 R CB 1.507 31.654 30.300 -0.255 0.000 1.252 805 R HN 0.187 nan 8.270 nan 0.000 0.456 806 T N -1.881 112.622 114.554 -0.085 0.000 3.069 806 T HA 0.131 4.481 4.350 0.000 0.000 0.252 806 T C 0.463 175.116 174.700 -0.079 0.000 1.053 806 T CA 0.603 62.670 62.100 -0.055 0.000 0.964 806 T CB 0.033 68.877 68.868 -0.040 0.000 1.005 806 T HN 0.605 nan 8.240 nan 0.000 0.532 807 T N -0.810 113.657 114.554 -0.145 0.000 2.901 807 T HA 0.681 5.031 4.350 0.000 0.000 0.293 807 T C -3.378 171.207 174.700 -0.193 0.000 1.084 807 T CA -2.191 59.822 62.100 -0.145 0.000 1.008 807 T CB 1.533 70.305 68.868 -0.159 0.000 1.170 807 T HN -0.202 nan 8.240 nan 0.000 0.509 808 P HA 0.210 nan 4.420 nan 0.000 0.271 808 P C -0.809 176.424 177.300 -0.112 0.000 1.216 808 P CA -0.355 62.715 63.100 -0.050 0.000 0.776 808 P CB 0.256 31.958 31.700 0.003 0.000 0.881 809 W N 1.731 123.029 121.300 -0.002 0.000 2.210 809 W HA 0.356 5.016 4.660 0.000 0.000 0.330 809 W C 1.533 178.047 176.519 -0.008 0.000 1.334 809 W CA 1.603 58.947 57.345 -0.002 0.000 1.227 809 W CB -0.208 29.254 29.460 0.003 0.000 1.178 809 W HN 0.746 nan 8.180 nan 0.000 0.560 810 G N 1.107 110.008 108.800 0.168 0.000 2.153 810 G HA2 -0.358 3.602 3.960 0.000 0.000 0.252 810 G HA3 -0.358 3.602 3.960 0.000 0.000 0.252 810 G C 0.829 175.740 174.900 0.018 0.000 0.994 810 G CA 0.549 45.707 45.100 0.096 0.000 0.698 810 G HN 0.823 nan 8.290 nan 0.000 0.521 811 S N -1.040 114.642 115.700 -0.030 0.000 2.540 811 S HA 0.458 4.928 4.470 0.000 0.000 0.218 811 S C 0.966 175.517 174.600 -0.083 0.000 0.977 811 S CA -0.182 57.986 58.200 -0.052 0.000 0.918 811 S CB 0.279 63.443 63.200 -0.060 0.000 0.806 811 S HN 0.499 nan 8.310 nan 0.000 0.496 812 I N 2.525 123.036 120.570 -0.099 0.000 2.598 812 I HA 0.055 4.225 4.170 0.000 0.000 0.284 812 I C 0.218 176.246 176.117 -0.148 0.000 1.140 812 I CA 0.415 61.638 61.300 -0.129 0.000 1.420 812 I CB 0.513 38.432 38.000 -0.135 0.000 1.387 812 I HN 0.274 nan 8.210 nan 0.000 0.553 813 Q N 8.712 128.405 119.800 -0.178 0.000 2.506 813 Q HA 0.217 4.558 4.340 0.000 0.000 0.242 813 Q C -1.468 174.326 176.000 -0.344 0.000 1.060 813 Q CA -1.725 53.950 55.803 -0.213 0.000 0.826 813 Q CB 1.285 29.926 28.738 -0.162 0.000 1.169 813 Q HN 0.481 nan 8.270 nan 0.000 0.521 814 P HA -0.229 nan 4.420 nan 0.000 0.219 814 P C 0.153 176.872 177.300 -0.968 0.000 1.161 814 P CA 1.745 64.361 63.100 -0.807 0.000 0.909 814 P CB 0.102 31.080 31.700 -1.204 0.000 0.793 815 F N -0.700 119.007 119.950 -0.405 0.000 2.855 815 F HA 0.296 4.823 4.527 0.000 0.000 0.317 815 F C 0.904 176.204 175.800 -0.835 0.000 1.169 815 F CA -0.962 56.544 58.000 -0.823 0.000 1.299 815 F CB -0.174 38.694 39.000 -0.220 0.000 0.962 815 F HN -0.132 nan 8.300 nan 0.000 0.506 816 E N 1.343 121.219 120.200 -0.540 0.000 2.585 816 E HA 0.163 4.513 4.350 0.000 0.000 0.252 816 E C 1.398 177.866 176.600 -0.220 0.000 0.981 816 E CA 1.064 57.290 56.400 -0.290 0.000 0.943 816 E CB 0.271 29.841 29.700 -0.216 0.000 0.923 816 E HN 0.686 nan 8.360 nan 0.000 0.486 817 G N 4.207 112.988 108.800 -0.032 0.000 2.205 817 G HA2 -0.287 3.673 3.960 0.000 0.000 0.261 817 G HA3 -0.287 3.673 3.960 0.000 0.000 0.261 817 G C 0.012 175.084 174.900 0.287 0.000 0.980 817 G CA 0.141 45.303 45.100 0.105 0.000 0.632 817 G HN 0.485 nan 8.290 nan 0.000 0.533 818 F N 2.740 122.737 119.950 0.078 0.000 2.459 818 F HA 0.452 4.979 4.527 0.000 0.000 0.346 818 F C -0.466 175.352 175.800 0.030 0.000 1.128 818 F CA -2.622 55.415 58.000 0.062 0.000 1.268 818 F CB -0.091 38.966 39.000 0.095 0.000 1.161 818 F HN 0.005 nan 8.300 nan 0.000 0.583 819 P HA 0.131 nan 4.420 nan 0.000 0.276 819 P C -0.447 176.888 177.300 0.059 0.000 1.252 819 P CA -0.440 62.710 63.100 0.083 0.000 0.802 819 P CB 0.977 32.694 31.700 0.029 0.000 1.035 820 E N 1.317 121.533 120.200 0.026 0.000 2.383 820 E HA 0.184 4.534 4.350 0.000 0.000 0.264 820 E C -1.628 174.953 176.600 -0.032 0.000 1.050 820 E CA -1.187 55.211 56.400 -0.003 0.000 0.896 820 E CB -0.383 29.316 29.700 -0.003 0.000 0.982 820 E HN 0.438 nan 8.360 nan 0.000 0.424 821 P HA 0.124 nan 4.420 nan 0.000 0.274 821 P C -0.505 176.763 177.300 -0.054 0.000 1.237 821 P CA -0.254 62.803 63.100 -0.072 0.000 0.793 821 P CB 0.786 32.427 31.700 -0.098 0.000 0.977 822 T N -3.191 111.330 114.554 -0.055 0.000 2.896 822 T HA 0.285 4.635 4.350 0.000 0.000 0.297 822 T C 0.903 175.576 174.700 -0.045 0.000 1.108 822 T CA -0.742 61.332 62.100 -0.043 0.000 1.004 822 T CB 1.727 70.572 68.868 -0.039 0.000 1.159 822 T HN 0.346 nan 8.240 nan 0.000 0.499 823 E N 0.159 120.337 120.200 -0.036 0.000 2.110 823 E HA -0.185 4.165 4.350 0.000 0.000 0.193 823 E C 1.648 178.225 176.600 -0.038 0.000 0.988 823 E CA 1.295 57.674 56.400 -0.035 0.000 0.804 823 E CB 0.020 29.703 29.700 -0.027 0.000 0.745 823 E HN 0.788 nan 8.360 nan 0.000 0.458 824 E N 1.011 121.188 120.200 -0.039 0.000 2.072 824 E HA -0.137 4.214 4.350 0.000 0.000 0.191 824 E C 1.866 178.433 176.600 -0.055 0.000 0.985 824 E CA 1.369 57.744 56.400 -0.042 0.000 0.801 824 E CB -0.217 29.459 29.700 -0.039 0.000 0.750 824 E HN 0.218 nan 8.360 nan 0.000 0.452 825 A N 0.481 123.263 122.820 -0.063 0.000 1.972 825 A HA -0.130 4.190 4.320 0.000 0.000 0.219 825 A C 2.149 179.682 177.584 -0.084 0.000 1.169 825 A CA 1.397 53.385 52.037 -0.082 0.000 0.635 825 A CB -0.776 18.173 19.000 -0.086 0.000 0.810 825 A HN 0.394 nan 8.150 nan 0.000 0.446 826 L N -0.424 120.758 121.223 -0.068 0.000 2.261 826 L HA -0.111 4.229 4.340 0.000 0.000 0.216 826 L C 1.782 178.617 176.870 -0.059 0.000 1.114 826 L CA 1.942 56.745 54.840 -0.062 0.000 0.777 826 L CB -0.340 41.690 42.059 -0.049 0.000 0.910 826 L HN 0.337 nan 8.230 nan 0.000 0.440 827 K N -0.901 119.464 120.400 -0.059 0.000 2.404 827 K HA 0.121 4.441 4.320 0.000 0.000 0.194 827 K C 0.963 177.522 176.600 -0.068 0.000 1.023 827 K CA 0.455 56.710 56.287 -0.054 0.000 1.094 827 K CB 0.110 32.584 32.500 -0.044 0.000 0.841 827 K HN 0.510 nan 8.250 nan 0.000 0.523 828 S N 0.157 115.800 115.700 -0.095 0.000 2.709 828 S HA 0.191 4.661 4.470 0.000 0.000 0.277 828 S C 0.819 175.327 174.600 -0.154 0.000 1.159 828 S CA -0.727 57.393 58.200 -0.134 0.000 1.001 828 S CB 1.109 64.202 63.200 -0.178 0.000 1.079 828 S HN -0.040 nan 8.310 nan 0.000 0.553 829 E N -0.035 120.028 120.200 -0.229 0.000 2.478 829 E HA 0.245 4.595 4.350 0.000 0.000 0.194 829 E C 0.018 176.431 176.600 -0.312 0.000 1.045 829 E CA -0.009 56.265 56.400 -0.210 0.000 0.868 829 E CB -0.288 29.323 29.700 -0.149 0.000 0.885 829 E HN 0.530 nan 8.360 nan 0.000 0.505 830 L N 1.869 122.841 121.223 -0.419 0.000 2.410 830 L HA 0.126 4.466 4.340 0.000 0.000 0.273 830 L C 0.673 177.436 176.870 -0.177 0.000 1.152 830 L CA -0.005 54.616 54.840 -0.365 0.000 0.855 830 L CB 0.288 42.135 42.059 -0.354 0.000 1.129 830 L HN -0.139 nan 8.230 nan 0.000 0.463 831 L N 2.431 123.590 121.223 -0.105 0.000 2.448 831 L HA 0.526 4.866 4.340 0.000 0.000 0.258 831 L C 0.752 177.542 176.870 -0.133 0.000 1.104 831 L CA -0.829 53.970 54.840 -0.069 0.000 0.800 831 L CB 0.881 42.940 42.059 0.001 0.000 1.241 831 L HN 0.672 nan 8.230 nan 0.000 0.472 832 A N 0.276 123.027 122.820 -0.115 0.000 2.548 832 A HA 0.376 4.696 4.320 0.000 0.000 0.247 832 A C 1.116 178.331 177.584 -0.614 0.000 1.067 832 A CA 0.725 52.619 52.037 -0.239 0.000 0.757 832 A CB -0.637 18.391 19.000 0.046 0.000 0.996 832 A HN 1.095 nan 8.150 nan 0.000 0.504 833 G N 1.765 109.904 108.800 -1.103 0.000 2.199 833 G HA2 -0.216 3.744 3.960 0.000 0.000 0.254 833 G HA3 -0.216 3.744 3.960 0.000 0.000 0.254 833 G C 0.082 174.708 174.900 -0.456 0.000 0.982 833 G CA 0.548 44.872 45.100 -1.293 0.000 0.632 833 G HN 0.876 nan 8.290 nan 0.000 0.529 834 E N 1.067 121.099 120.200 -0.281 0.000 2.318 834 E HA 0.368 4.718 4.350 0.000 0.000 0.265 834 E C -1.518 175.026 176.600 -0.094 0.000 1.069 834 E CA -1.391 54.947 56.400 -0.102 0.000 0.893 834 E CB 1.543 31.236 29.700 -0.013 0.000 1.076 834 E HN 0.167 nan 8.360 nan 0.000 0.414 835 P HA 0.018 nan 4.420 nan 0.000 0.255 835 P C 0.088 177.415 177.300 0.045 0.000 1.248 835 P CA 0.422 63.579 63.100 0.096 0.000 0.807 835 P CB 0.481 32.292 31.700 0.185 0.000 1.150 836 E N 1.521 121.721 120.200 0.001 0.000 2.049 836 E HA -0.207 4.143 4.350 0.000 0.000 0.198 836 E C 1.885 178.500 176.600 0.025 0.000 1.007 836 E CA 1.665 58.072 56.400 0.011 0.000 0.809 836 E CB -1.441 28.263 29.700 0.007 0.000 0.749 836 E HN 0.378 nan 8.360 nan 0.000 0.450 837 I N -0.922 119.657 120.570 0.015 0.000 2.567 837 I HA -0.145 4.025 4.170 0.000 0.000 0.257 837 I C 1.913 178.055 176.117 0.043 0.000 1.184 837 I CA 1.238 62.568 61.300 0.049 0.000 1.451 837 I CB -0.555 37.482 38.000 0.062 0.000 1.089 837 I HN 0.027 nan 8.210 nan 0.000 0.441 838 I N 1.344 121.935 120.570 0.035 0.000 2.676 838 I HA 0.029 4.199 4.170 0.000 0.000 0.259 838 I C 2.173 178.299 176.117 0.015 0.000 1.194 838 I CA 1.102 62.416 61.300 0.025 0.000 1.473 838 I CB -0.763 37.250 38.000 0.022 0.000 1.096 838 I HN 0.573 nan 8.210 nan 0.000 0.443 839 G N 1.071 109.883 108.800 0.021 0.000 2.217 839 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 839 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 839 G C 0.565 175.471 174.900 0.010 0.000 0.990 839 G CA 0.389 45.498 45.100 0.016 0.000 0.627 839 G HN 0.436 nan 8.290 nan 0.000 0.522 840 T N -0.722 113.835 114.554 0.006 0.000 2.816 840 T HA 0.580 4.930 4.350 0.000 0.000 0.282 840 T C 1.759 176.466 174.700 0.012 0.000 0.993 840 T CA 0.806 62.906 62.100 0.000 0.000 0.994 840 T CB 1.467 70.324 68.868 -0.018 0.000 1.025 840 T HN 1.068 nan 8.240 nan 0.000 0.529 841 S N -0.719 114.986 115.700 0.009 0.000 2.515 841 S HA 0.076 4.546 4.470 0.000 0.000 0.231 841 S C 0.448 175.064 174.600 0.025 0.000 0.987 841 S CA 0.286 58.495 58.200 0.014 0.000 0.936 841 S CB -0.859 62.346 63.200 0.009 0.000 0.766 841 S HN 1.000 nan 8.310 nan 0.000 0.528 842 E N -1.075 119.145 120.200 0.035 0.000 2.432 842 E HA 0.392 4.742 4.350 0.000 0.000 0.279 842 E C -1.273 175.390 176.600 0.105 0.000 1.099 842 E CA -1.167 55.274 56.400 0.068 0.000 0.859 842 E CB -0.205 29.531 29.700 0.059 0.000 1.402 842 E HN -0.027 nan 8.360 nan 0.000 0.451 843 F N 2.102 122.040 119.950 -0.019 0.000 2.602 843 F HA 0.245 4.772 4.527 0.000 0.000 0.385 843 F C -2.054 173.737 175.800 -0.015 0.000 1.063 843 F CA -1.527 56.460 58.000 -0.020 0.000 1.233 843 F CB 0.381 39.367 39.000 -0.023 0.000 1.067 843 F HN 0.246 nan 8.300 nan 0.000 0.564 844 P HA -0.027 nan 4.420 nan 0.000 0.261 844 P C -1.068 175.998 177.300 -0.390 0.000 1.183 844 P CA 0.307 63.158 63.100 -0.414 0.000 0.761 844 P CB 0.408 31.847 31.700 -0.434 0.000 0.785 845 Q N 1.721 121.416 119.800 -0.174 0.000 2.235 845 Q HA 0.510 4.850 4.340 0.000 0.000 0.256 845 Q C -0.579 175.368 176.000 -0.088 0.000 0.951 845 Q CA -0.699 55.046 55.803 -0.095 0.000 0.890 845 Q CB 1.982 30.701 28.738 -0.032 0.000 1.279 845 Q HN 0.158 nan 8.270 nan 0.000 0.444 846 V N 1.652 121.530 119.914 -0.060 0.000 2.588 846 V HA 0.335 4.455 4.120 0.000 0.000 0.304 846 V C -0.111 175.968 176.094 -0.024 0.000 1.042 846 V CA -1.054 61.218 62.300 -0.047 0.000 0.877 846 V CB 1.873 33.667 31.823 -0.048 0.000 0.996 846 V HN 0.577 nan 8.190 nan 0.000 0.425 847 K N 3.473 123.860 120.400 -0.021 0.000 2.412 847 K HA 0.253 4.573 4.320 0.000 0.000 0.284 847 K C -0.145 176.449 176.600 -0.009 0.000 1.046 847 K CA -0.110 56.169 56.287 -0.013 0.000 0.999 847 K CB 0.683 33.175 32.500 -0.013 0.000 0.941 847 K HN 0.524 nan 8.250 nan 0.000 0.474 848 K N 2.551 122.948 120.400 -0.004 0.000 2.218 848 K HA 0.041 4.361 4.320 0.000 0.000 0.276 848 K C -0.061 176.537 176.600 -0.002 0.000 1.022 848 K CA -0.475 55.811 56.287 -0.002 0.000 0.946 848 K CB 0.761 33.262 32.500 0.002 0.000 1.000 848 K HN 0.266 nan 8.250 nan 0.000 0.468 849 K N 2.205 122.603 120.400 -0.002 0.000 2.472 849 K HA 0.009 4.329 4.320 0.000 0.000 0.280 849 K C -0.407 176.192 176.600 -0.002 0.000 1.028 849 K CA 0.148 56.434 56.287 -0.003 0.000 1.045 849 K CB 0.400 32.899 32.500 -0.002 0.000 0.902 849 K HN 0.596 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