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 2fja_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 -0.111 0.000 1.155 702 P CA 0.000 62.929 63.100 -0.285 0.000 0.800 702 P CB 0.000 31.621 31.700 -0.132 0.000 0.726 703 S N 0.428 116.071 115.700 -0.096 0.000 2.603 703 S HA 0.824 5.294 4.470 0.000 0.000 0.268 703 S C -0.333 174.322 174.600 0.092 0.000 1.317 703 S CA -0.382 57.760 58.200 -0.096 0.000 1.012 703 S CB 0.331 63.432 63.200 -0.165 0.000 0.926 703 S HN 0.562 nan 8.310 nan 0.000 0.539 704 F N -1.532 118.371 119.950 -0.078 0.000 2.641 704 F HA 0.703 5.230 4.527 0.000 0.000 0.308 704 F C -1.548 174.239 175.800 -0.021 0.000 1.105 704 F CA -1.467 56.514 58.000 -0.031 0.000 0.964 704 F CB 0.730 39.713 39.000 -0.029 0.000 1.294 704 F HN 0.430 nan 8.300 nan 0.000 0.442 705 V N 2.519 122.493 119.914 0.099 0.000 2.481 705 V HA 0.305 4.425 4.120 0.000 0.000 0.286 705 V C -0.243 175.917 176.094 0.111 0.000 1.042 705 V CA -0.701 61.604 62.300 0.008 0.000 0.928 705 V CB 1.358 33.210 31.823 0.048 0.000 0.986 705 V HN 0.821 nan 8.190 nan 0.000 0.462 706 N N 5.514 124.229 118.700 0.025 0.000 2.408 706 N HA 0.235 4.975 4.740 0.000 0.000 0.257 706 N C -1.860 173.687 175.510 0.062 0.000 1.064 706 N CA -1.768 51.334 53.050 0.086 0.000 0.952 706 N CB 1.991 40.499 38.487 0.036 0.000 1.093 706 N HN 0.251 nan 8.380 nan 0.000 0.490 707 P HA -0.119 nan 4.420 nan 0.000 0.214 707 P C 0.758 178.078 177.300 0.034 0.000 1.163 707 P CA 1.427 64.557 63.100 0.051 0.000 0.883 707 P CB 0.369 32.098 31.700 0.048 0.000 0.788 708 E N -0.148 120.072 120.200 0.033 0.000 2.097 708 E HA -0.228 4.122 4.350 0.000 0.000 0.196 708 E C 1.817 178.426 176.600 0.014 0.000 1.000 708 E CA 1.332 57.745 56.400 0.022 0.000 0.804 708 E CB -0.305 29.409 29.700 0.024 0.000 0.740 708 E HN 0.368 nan 8.360 nan 0.000 0.454 709 K N -0.110 120.297 120.400 0.012 0.000 2.262 709 K HA 0.054 4.374 4.320 0.000 0.000 0.200 709 K C 1.048 177.646 176.600 -0.004 0.000 1.049 709 K CA -0.065 56.221 56.287 -0.001 0.000 0.979 709 K CB 0.140 32.634 32.500 -0.010 0.000 0.773 709 K HN 0.088 nan 8.250 nan 0.000 0.474 710 C N 3.444 122.746 119.300 0.003 0.000 2.662 710 C HA 0.051 4.511 4.460 0.000 0.000 0.420 710 C C 0.300 175.293 174.990 0.006 0.000 1.314 710 C CA -0.132 58.888 59.018 0.003 0.000 1.963 710 C CB -0.122 27.628 27.740 0.016 0.000 2.686 710 C HN 0.568 nan 8.230 nan 0.000 0.609 711 D N 1.665 122.066 120.400 0.002 0.000 2.692 711 D HA 0.185 4.825 4.640 0.000 0.000 0.290 711 D C 0.969 177.272 176.300 0.004 0.000 1.455 711 D CA 0.322 54.323 54.000 0.003 0.000 0.796 711 D CB -0.700 40.099 40.800 -0.003 0.000 1.131 711 D HN 1.213 nan 8.370 nan 0.000 0.467 712 G N 0.430 109.236 108.800 0.009 0.000 2.337 712 G HA2 -0.380 3.580 3.960 0.000 0.000 0.290 712 G HA3 -0.380 3.580 3.960 0.000 0.000 0.290 712 G C 0.678 175.579 174.900 0.001 0.000 1.003 712 G CA 0.076 45.183 45.100 0.011 0.000 0.825 712 G HN 1.033 nan 8.290 nan 0.000 0.509 713 C N -1.413 117.884 119.300 -0.006 0.000 3.106 713 C HA -0.163 4.297 4.460 0.000 0.000 0.292 713 C C 2.079 177.062 174.990 -0.012 0.000 1.009 713 C CA 0.416 59.426 59.018 -0.012 0.000 2.579 713 C CB -1.550 26.181 27.740 -0.014 0.000 1.535 713 C HN 0.831 nan 8.230 nan 0.000 0.470 714 K N 1.609 122.001 120.400 -0.013 0.000 2.556 714 K HA -0.260 4.060 4.320 0.000 0.000 0.225 714 K C 1.656 178.248 176.600 -0.013 0.000 0.681 714 K CA 2.199 58.478 56.287 -0.012 0.000 0.867 714 K CB -0.679 31.812 32.500 -0.014 0.000 0.310 714 K HN 1.151 nan 8.250 nan 0.000 1.030 715 A N 1.284 124.094 122.820 -0.017 0.000 2.470 715 A HA 0.170 4.490 4.320 0.000 0.000 0.251 715 A C 0.839 178.409 177.584 -0.023 0.000 1.245 715 A CA -0.356 51.670 52.037 -0.017 0.000 0.932 715 A CB -0.141 18.849 19.000 -0.016 0.000 1.037 715 A HN 0.357 nan 8.150 nan 0.000 0.522 716 L N -1.674 119.533 121.223 -0.028 0.000 2.456 716 L HA 0.194 4.534 4.340 0.000 0.000 0.266 716 L C 0.619 177.464 176.870 -0.041 0.000 1.258 716 L CA 0.535 55.352 54.840 -0.038 0.000 0.823 716 L CB -0.709 41.323 42.059 -0.045 0.000 1.100 716 L HN 0.367 nan 8.230 nan 0.000 0.531 717 E N -0.361 119.806 120.200 -0.054 0.000 2.299 717 E HA 0.101 4.451 4.350 0.000 0.000 0.193 717 E C -0.055 176.506 176.600 -0.065 0.000 0.998 717 E CA 0.510 56.876 56.400 -0.057 0.000 0.851 717 E CB 0.334 29.994 29.700 -0.066 0.000 0.795 717 E HN 0.529 nan 8.360 nan 0.000 0.492 718 R N -0.132 120.321 120.500 -0.079 0.000 2.707 718 R HA 0.289 4.629 4.340 0.000 0.000 0.272 718 R C -1.116 175.156 176.300 -0.047 0.000 1.011 718 R CA -0.529 55.525 56.100 -0.077 0.000 0.893 718 R CB 1.835 32.041 30.300 -0.157 0.000 1.233 718 R HN -0.166 nan 8.270 nan 0.000 0.464 719 T N 2.133 116.682 114.554 -0.009 0.000 2.776 719 T HA 0.117 4.467 4.350 0.000 0.000 0.292 719 T C 1.442 176.175 174.700 0.055 0.000 0.921 719 T CA 0.115 62.222 62.100 0.011 0.000 1.038 719 T CB 1.092 69.965 68.868 0.010 0.000 0.910 719 T HN 0.721 nan 8.240 nan 0.000 0.536 720 A N 3.408 126.252 122.820 0.041 0.000 1.870 720 A HA -0.240 4.081 4.320 0.000 0.000 0.219 720 A C 2.686 180.338 177.584 0.113 0.000 1.224 720 A CA 2.358 54.453 52.037 0.097 0.000 0.650 720 A CB -1.511 17.510 19.000 0.035 0.000 0.836 720 A HN 1.078 nan 8.150 nan 0.000 0.454 721 C N -0.813 118.508 119.300 0.034 0.000 2.393 721 C HA -0.139 4.321 4.460 0.000 0.000 0.276 721 C C 2.521 177.507 174.990 -0.008 0.000 1.215 721 C CA 1.572 60.588 59.018 -0.003 0.000 1.743 721 C CB -1.655 26.064 27.740 -0.034 0.000 2.044 721 C HN 0.739 nan 8.230 nan 0.000 0.464 722 E N -0.333 119.868 120.200 0.002 0.000 2.265 722 E HA -0.240 4.110 4.350 0.000 0.000 0.196 722 E C 1.943 178.562 176.600 0.032 0.000 0.996 722 E CA 1.271 57.665 56.400 -0.009 0.000 0.832 722 E CB -0.374 29.318 29.700 -0.013 0.000 0.756 722 E HN 0.881 nan 8.360 nan 0.000 0.491 723 Y N -0.094 120.183 120.300 -0.037 0.000 2.314 723 Y HA 0.001 4.551 4.550 0.000 0.000 0.294 723 Y C 1.807 177.696 175.900 -0.019 0.000 1.119 723 Y CA 0.853 58.936 58.100 -0.027 0.000 1.179 723 Y CB -0.032 38.411 38.460 -0.027 0.000 1.025 723 Y HN 0.095 nan 8.280 nan 0.000 0.541 724 I N 0.027 120.392 120.570 -0.343 0.000 2.703 724 I HA 0.018 4.188 4.170 0.000 0.000 0.259 724 I C 0.758 176.742 176.117 -0.221 0.000 1.151 724 I CA 0.074 61.131 61.300 -0.404 0.000 1.470 724 I CB -0.433 37.475 38.000 -0.153 0.000 1.112 724 I HN 0.305 nan 8.210 nan 0.000 0.437 725 C N 4.174 123.397 119.300 -0.129 0.000 2.519 725 C HA 0.012 4.472 4.460 0.000 0.000 0.402 725 C C -0.687 174.255 174.990 -0.081 0.000 1.475 725 C CA -0.875 58.099 59.018 -0.074 0.000 1.504 725 C CB -0.434 27.273 27.740 -0.055 0.000 2.454 725 C HN 0.336 nan 8.230 nan 0.000 0.615 726 P HA -0.001 nan 4.420 nan 0.000 0.234 726 P C 0.641 177.901 177.300 -0.067 0.000 1.167 726 P CA 1.123 64.185 63.100 -0.063 0.000 0.763 726 P CB 0.015 31.689 31.700 -0.042 0.000 0.835 727 N N -0.704 117.968 118.700 -0.046 0.000 2.238 727 N HA 0.039 4.779 4.740 0.000 0.000 0.235 727 N C -0.435 175.055 175.510 -0.034 0.000 1.209 727 N CA -0.046 52.979 53.050 -0.042 0.000 0.879 727 N CB -0.464 38.010 38.487 -0.023 0.000 1.136 727 N HN -0.221 nan 8.380 nan 0.000 0.517 728 D N -0.024 120.349 120.400 -0.044 0.000 2.708 728 D HA -0.190 4.450 4.640 0.000 0.000 0.236 728 D C 0.397 176.670 176.300 -0.045 0.000 1.146 728 D CA 0.591 54.563 54.000 -0.046 0.000 0.662 728 D CB -1.026 39.752 40.800 -0.037 0.000 1.059 728 D HN 0.384 nan 8.370 nan 0.000 0.428 729 L N -0.932 120.264 121.223 -0.045 0.000 2.253 729 L HA 0.156 4.496 4.340 0.000 0.000 0.205 729 L C 1.225 178.032 176.870 -0.106 0.000 1.078 729 L CA 0.099 54.910 54.840 -0.048 0.000 0.805 729 L CB -0.249 41.803 42.059 -0.013 0.000 0.963 729 L HN 0.170 nan 8.230 nan 0.000 0.459 730 M N 0.595 120.129 119.600 -0.110 0.000 2.162 730 M HA 0.267 4.747 4.480 0.000 0.000 0.356 730 M C 0.053 176.230 176.300 -0.206 0.000 1.303 730 M CA 0.749 55.953 55.300 -0.159 0.000 1.116 730 M CB 0.481 33.021 32.600 -0.101 0.000 1.632 730 M HN -0.074 nan 8.290 nan 0.000 0.469 731 T N 3.075 117.412 114.554 -0.362 0.000 2.787 731 T HA 0.751 5.101 4.350 0.000 0.000 0.297 731 T C -1.410 173.085 174.700 -0.342 0.000 1.221 731 T CA -0.666 61.234 62.100 -0.333 0.000 1.006 731 T CB 1.432 70.089 68.868 -0.352 0.000 1.328 731 T HN 0.586 nan 8.240 nan 0.000 0.509 732 L N 2.081 123.221 121.223 -0.138 0.000 2.325 732 L HA 0.516 4.856 4.340 0.000 0.000 0.278 732 L C -0.664 176.297 176.870 0.150 0.000 1.023 732 L CA -0.794 54.051 54.840 0.008 0.000 0.811 732 L CB 1.673 43.742 42.059 0.017 0.000 1.249 732 L HN 0.638 nan 8.230 nan 0.000 0.431 733 D N 2.178 122.727 120.400 0.248 0.000 2.485 733 D HA 0.136 4.776 4.640 0.000 0.000 0.221 733 D C 0.761 177.126 176.300 0.108 0.000 1.112 733 D CA -0.382 53.754 54.000 0.226 0.000 0.911 733 D CB 1.033 41.949 40.800 0.193 0.000 1.019 733 D HN 0.269 nan 8.370 nan 0.000 0.516 734 K N 1.718 122.166 120.400 0.080 0.000 2.207 734 K HA -0.256 4.064 4.320 0.000 0.000 0.208 734 K C 1.511 178.133 176.600 0.037 0.000 1.046 734 K CA 1.423 57.739 56.287 0.048 0.000 0.929 734 K CB 0.030 32.553 32.500 0.038 0.000 0.720 734 K HN 0.322 nan 8.250 nan 0.000 0.463 735 E N 1.327 121.548 120.200 0.035 0.000 2.006 735 E HA -0.114 4.236 4.350 0.000 0.000 0.192 735 E C 1.356 177.968 176.600 0.020 0.000 0.993 735 E CA 1.670 58.083 56.400 0.021 0.000 0.808 735 E CB 0.020 29.727 29.700 0.011 0.000 0.764 735 E HN 0.263 nan 8.360 nan 0.000 0.449 736 K N -0.538 119.877 120.400 0.025 0.000 2.288 736 K HA 0.033 4.353 4.320 0.000 0.000 0.201 736 K C 0.119 176.738 176.600 0.032 0.000 1.048 736 K CA 0.680 56.982 56.287 0.024 0.000 0.956 736 K CB 0.128 32.642 32.500 0.024 0.000 0.746 736 K HN 0.144 nan 8.250 nan 0.000 0.461 737 M N 0.612 120.237 119.600 0.042 0.000 2.620 737 M HA -0.187 4.293 4.480 0.000 0.000 0.208 737 M C -1.138 175.189 176.300 0.045 0.000 0.468 737 M CA 1.287 56.611 55.300 0.038 0.000 0.603 737 M CB -1.833 30.782 32.600 0.024 0.000 2.246 737 M HN 0.086 nan 8.290 nan 0.000 0.753 738 K N -0.691 119.751 120.400 0.070 0.000 2.422 738 K HA 0.828 5.148 4.320 0.000 0.000 0.251 738 K C 0.094 176.775 176.600 0.135 0.000 0.933 738 K CA -0.208 56.127 56.287 0.080 0.000 0.798 738 K CB 2.238 34.782 32.500 0.073 0.000 1.238 738 K HN 0.227 nan 8.250 nan 0.000 0.428 739 A N 1.815 124.694 122.820 0.099 0.000 2.272 739 A HA 0.670 4.990 4.320 0.000 0.000 0.275 739 A C -1.000 176.696 177.584 0.187 0.000 1.096 739 A CA -0.028 52.055 52.037 0.077 0.000 0.822 739 A CB 0.070 19.064 19.000 -0.012 0.000 1.088 739 A HN 0.764 nan 8.150 nan 0.000 0.495 740 Y N -1.279 119.030 120.300 0.015 0.000 2.662 740 Y HA 0.504 5.054 4.550 0.000 0.000 0.334 740 Y C -0.913 174.999 175.900 0.020 0.000 1.185 740 Y CA -1.439 56.675 58.100 0.024 0.000 1.074 740 Y CB 0.870 39.347 38.460 0.028 0.000 1.330 740 Y HN 0.536 nan 8.280 nan 0.000 0.458 741 N N 2.438 121.219 118.700 0.135 0.000 2.408 741 N HA 0.137 4.877 4.740 0.000 0.000 0.257 741 N C 0.730 176.344 175.510 0.174 0.000 1.064 741 N CA -0.273 52.808 53.050 0.052 0.000 0.952 741 N CB 1.004 39.538 38.487 0.078 0.000 1.093 741 N HN 0.975 nan 8.380 nan 0.000 0.490 742 R N 2.412 122.933 120.500 0.036 0.000 2.276 742 R HA 0.046 4.386 4.340 0.000 0.000 0.203 742 R C -0.032 176.350 176.300 0.138 0.000 1.017 742 R CA 0.831 57.041 56.100 0.183 0.000 1.010 742 R CB 0.232 30.562 30.300 0.050 0.000 0.900 742 R HN 0.552 nan 8.270 nan 0.000 0.469 743 E N 1.005 121.259 120.200 0.089 0.000 2.934 743 E HA 0.162 4.512 4.350 0.000 0.000 0.343 743 E C -2.172 174.475 176.600 0.078 0.000 1.148 743 E CA -1.529 54.917 56.400 0.076 0.000 0.803 743 E CB 1.367 31.101 29.700 0.056 0.000 1.541 743 E HN -0.027 nan 8.360 nan 0.000 0.380 744 P HA -0.170 nan 4.420 nan 0.000 0.219 744 P C 0.719 178.094 177.300 0.125 0.000 1.146 744 P CA 1.154 64.306 63.100 0.087 0.000 0.808 744 P CB 0.189 31.931 31.700 0.070 0.000 0.779 745 D N -1.919 118.552 120.400 0.118 0.000 2.336 745 D HA -0.049 4.591 4.640 0.000 0.000 0.229 745 D C 1.239 177.625 176.300 0.144 0.000 1.061 745 D CA 0.431 54.517 54.000 0.143 0.000 0.875 745 D CB -0.501 40.356 40.800 0.095 0.000 0.904 745 D HN 0.101 nan 8.370 nan 0.000 0.525 746 M N 0.278 119.959 119.600 0.135 0.000 2.412 746 M HA 0.154 4.634 4.480 0.000 0.000 0.315 746 M C -0.161 176.236 176.300 0.161 0.000 1.092 746 M CA -0.532 54.840 55.300 0.120 0.000 0.974 746 M CB 0.087 32.727 32.600 0.068 0.000 1.437 746 M HN 0.140 nan 8.290 nan 0.000 0.524 747 C N 0.852 120.280 119.300 0.214 0.000 2.435 747 C HA 0.202 4.662 4.460 0.000 0.000 0.375 747 C C 1.090 176.330 174.990 0.417 0.000 1.281 747 C CA -0.249 58.907 59.018 0.229 0.000 1.963 747 C CB -0.036 27.775 27.740 0.119 0.000 2.490 747 C HN 0.760 nan 8.230 nan 0.000 0.557 748 W N 2.986 124.382 121.300 0.159 0.000 3.290 748 W HA 0.249 4.909 4.660 0.000 0.000 0.287 748 W C 1.180 177.844 176.519 0.241 0.000 1.288 748 W CA 0.269 57.740 57.345 0.209 0.000 1.725 748 W CB -0.392 29.145 29.460 0.128 0.000 1.103 748 W HN 0.895 nan 8.180 nan 0.000 0.670 749 E N -0.843 119.503 120.200 0.242 0.000 2.320 749 E HA -0.304 4.046 4.350 0.000 0.000 0.234 749 E C 1.229 177.965 176.600 0.227 0.000 1.183 749 E CA 0.660 57.113 56.400 0.088 0.000 0.713 749 E CB -1.847 27.885 29.700 0.052 0.000 1.226 749 E HN 0.497 nan 8.360 nan 0.000 0.382 750 C N -2.230 117.231 119.300 0.269 0.000 2.594 750 C HA 0.105 4.565 4.460 0.000 0.000 0.265 750 C C 1.236 176.484 174.990 0.430 0.000 1.351 750 C CA 0.255 59.469 59.018 0.326 0.000 1.744 750 C CB -0.834 27.162 27.740 0.428 0.000 1.890 750 C HN 0.683 nan 8.230 nan 0.000 0.551 751 Y N 0.825 121.198 120.300 0.121 0.000 4.604 751 Y HA -0.291 4.259 4.550 0.000 0.000 0.230 751 Y C 1.899 177.847 175.900 0.081 0.000 1.066 751 Y CA 0.794 58.962 58.100 0.113 0.000 1.990 751 Y CB -2.486 36.105 38.460 0.218 0.000 1.619 751 Y HN 0.462 nan 8.280 nan 0.000 0.649 752 S N -0.566 115.240 115.700 0.177 0.000 2.356 752 S HA -0.278 4.192 4.470 0.000 0.000 0.223 752 S C 2.175 176.801 174.600 0.043 0.000 1.032 752 S CA 1.501 59.765 58.200 0.107 0.000 1.005 752 S CB -0.643 62.605 63.200 0.080 0.000 0.867 752 S HN 0.793 nan 8.310 nan 0.000 0.449 753 C N 1.053 120.356 119.300 0.006 0.000 2.432 753 C HA 0.017 4.477 4.460 0.000 0.000 0.277 753 C C 2.405 177.369 174.990 -0.043 0.000 1.249 753 C CA 0.334 59.335 59.018 -0.030 0.000 1.725 753 C CB -1.598 26.106 27.740 -0.059 0.000 2.028 753 C HN 0.326 nan 8.230 nan 0.000 0.477 754 V N 2.092 121.973 119.914 -0.056 0.000 2.332 754 V HA -0.247 3.873 4.120 0.000 0.000 0.248 754 V C 2.885 178.958 176.094 -0.035 0.000 1.055 754 V CA 2.564 64.828 62.300 -0.060 0.000 1.038 754 V CB -0.762 31.043 31.823 -0.029 0.000 0.651 754 V HN 0.623 nan 8.190 nan 0.000 0.450 755 K N -0.564 119.836 120.400 -0.001 0.000 2.097 755 K HA -0.045 4.276 4.320 0.000 0.000 0.205 755 K C 1.720 178.287 176.600 -0.055 0.000 1.050 755 K CA 1.086 57.347 56.287 -0.043 0.000 0.938 755 K CB -0.176 32.317 32.500 -0.012 0.000 0.718 755 K HN 0.311 nan 8.250 nan 0.000 0.442 756 M N 0.254 119.835 119.600 -0.031 0.000 2.563 756 M HA 0.067 4.547 4.480 0.000 0.000 0.231 756 M C 0.159 176.440 176.300 -0.031 0.000 1.136 756 M CA 0.094 55.377 55.300 -0.029 0.000 1.026 756 M CB -0.823 31.785 32.600 0.013 0.000 1.597 756 M HN 0.013 nan 8.290 nan 0.000 0.495 757 C N 0.592 119.865 119.300 -0.045 0.000 2.470 757 C HA 0.416 4.876 4.460 0.000 0.000 0.341 757 C C -1.421 173.536 174.990 -0.056 0.000 1.190 757 C CA -0.869 58.121 59.018 -0.047 0.000 1.904 757 C CB 1.447 29.157 27.740 -0.051 0.000 2.354 757 C HN 0.217 nan 8.230 nan 0.000 0.509 758 P HA -0.061 nan 4.420 nan 0.000 0.198 758 P C -0.532 176.737 177.300 -0.052 0.000 1.238 758 P CA 0.988 64.059 63.100 -0.048 0.000 0.841 758 P CB -0.629 31.048 31.700 -0.039 0.000 1.579 759 Q N -0.716 119.047 119.800 -0.062 0.000 2.890 759 Q HA -0.224 4.116 4.340 0.000 0.000 0.103 759 Q C 1.325 177.290 176.000 -0.058 0.000 1.527 759 Q CA 1.703 57.467 55.803 -0.065 0.000 0.455 759 Q CB -2.048 26.653 28.738 -0.061 0.000 0.640 759 Q HN 0.660 nan 8.270 nan 0.000 0.319 760 G N 0.681 109.441 108.800 -0.067 0.000 2.225 760 G HA2 -0.335 3.625 3.960 0.000 0.000 0.254 760 G HA3 -0.335 3.625 3.960 0.000 0.000 0.254 760 G C 0.812 175.665 174.900 -0.077 0.000 0.988 760 G CA 0.727 45.789 45.100 -0.063 0.000 0.625 760 G HN 1.371 nan 8.290 nan 0.000 0.527 761 A N -0.527 122.246 122.820 -0.078 0.000 2.014 761 A HA 0.579 4.900 4.320 0.000 0.000 0.218 761 A C 1.077 178.583 177.584 -0.129 0.000 1.163 761 A CA 1.456 53.447 52.037 -0.076 0.000 0.652 761 A CB -0.011 18.955 19.000 -0.057 0.000 0.808 761 A HN 0.879 nan 8.150 nan 0.000 0.449 762 I N -0.913 119.550 120.570 -0.179 0.000 2.619 762 I HA 0.405 4.575 4.170 0.000 0.000 0.292 762 I C -1.212 174.679 176.117 -0.376 0.000 1.100 762 I CA -0.749 60.377 61.300 -0.290 0.000 1.043 762 I CB 2.262 40.137 38.000 -0.209 0.000 1.239 762 I HN 0.038 nan 8.210 nan 0.000 0.420 763 D N 3.552 123.538 120.400 -0.690 0.000 2.636 763 D HA 0.687 5.327 4.640 0.000 0.000 0.275 763 D C -1.551 174.370 176.300 -0.632 0.000 1.130 763 D CA -0.336 53.306 54.000 -0.597 0.000 1.031 763 D CB 2.780 43.228 40.800 -0.587 0.000 1.451 763 D HN 0.125 nan 8.370 nan 0.000 0.505 764 V N 1.411 121.162 119.914 -0.272 0.000 2.656 764 V HA 0.550 4.670 4.120 0.000 0.000 0.307 764 V C -0.345 175.847 176.094 0.163 0.000 1.051 764 V CA -0.826 61.385 62.300 -0.148 0.000 0.893 764 V CB 1.879 33.423 31.823 -0.464 0.000 0.999 764 V HN 0.438 nan 8.190 nan 0.000 0.426 765 R N 2.901 123.519 120.500 0.198 0.000 2.337 765 R HA 0.451 4.791 4.340 0.000 0.000 0.319 765 R C 0.266 176.526 176.300 -0.066 0.000 0.954 765 R CA -0.258 55.909 56.100 0.111 0.000 0.840 765 R CB 1.267 31.581 30.300 0.023 0.000 1.164 765 R HN 0.950 nan 8.270 nan 0.000 0.472 766 G N 3.651 112.417 108.800 -0.058 0.000 2.349 766 G HA2 -0.175 3.785 3.960 0.000 0.000 0.232 766 G HA3 -0.175 3.785 3.960 0.000 0.000 0.232 766 G C -0.353 174.410 174.900 -0.228 0.000 1.240 766 G CA 0.065 45.083 45.100 -0.138 0.000 0.870 766 G HN 0.559 nan 8.290 nan 0.000 0.528 767 Y N 0.699 120.830 120.300 -0.282 0.000 2.895 767 Y HA 0.008 4.558 4.550 0.000 0.000 0.334 767 Y C 1.981 177.645 175.900 -0.393 0.000 1.261 767 Y CA 0.363 58.258 58.100 -0.342 0.000 1.560 767 Y CB 0.360 38.551 38.460 -0.449 0.000 1.253 767 Y HN 0.440 nan 8.280 nan 0.000 0.582 768 V N -0.812 119.056 119.914 -0.077 0.000 2.594 768 V HA -0.242 3.878 4.120 0.000 0.000 0.253 768 V C 1.206 177.255 176.094 -0.076 0.000 1.069 768 V CA 1.990 64.244 62.300 -0.077 0.000 1.082 768 V CB -0.396 31.404 31.823 -0.039 0.000 0.680 768 V HN 0.758 nan 8.190 nan 0.000 0.469 769 D N 1.114 121.463 120.400 -0.085 0.000 2.133 769 D HA -0.200 4.441 4.640 0.000 0.000 0.195 769 D C 1.653 177.986 176.300 0.056 0.000 0.997 769 D CA 2.592 56.581 54.000 -0.019 0.000 0.840 769 D CB -0.321 40.484 40.800 0.009 0.000 0.947 769 D HN 0.948 nan 8.370 nan 0.000 0.452 770 Y N -2.841 117.492 120.300 0.056 0.000 2.610 770 Y HA 0.518 5.068 4.550 0.000 0.000 0.254 770 Y C -0.300 175.624 175.900 0.041 0.000 1.110 770 Y CA -0.792 57.331 58.100 0.037 0.000 1.238 770 Y CB -0.115 38.359 38.460 0.023 0.000 1.322 770 Y HN -0.308 nan 8.280 nan 0.000 0.547 771 S N 4.033 119.724 115.700 -0.014 0.000 2.420 771 S HA 0.493 4.963 4.470 0.000 0.000 0.313 771 S C -2.505 172.110 174.600 0.026 0.000 1.079 771 S CA -0.963 57.264 58.200 0.045 0.000 1.104 771 S CB 0.877 64.043 63.200 -0.057 0.000 0.969 771 S HN 0.103 nan 8.310 nan 0.000 0.471 772 P HA 0.216 nan 4.420 nan 0.000 0.272 772 P C -0.347 176.961 177.300 0.014 0.000 1.230 772 P CA -0.503 62.613 63.100 0.026 0.000 0.788 772 P CB 0.461 32.180 31.700 0.031 0.000 0.949 773 L N 0.525 121.752 121.223 0.006 0.000 2.464 773 L HA 0.354 4.694 4.340 0.000 0.000 0.264 773 L C 1.717 178.598 176.870 0.018 0.000 1.199 773 L CA 0.852 55.694 54.840 0.003 0.000 0.818 773 L CB -0.283 41.772 42.059 -0.007 0.000 1.102 773 L HN 0.806 nan 8.230 nan 0.000 0.473 774 G N 0.741 109.557 108.800 0.027 0.000 2.278 774 G HA2 -0.175 3.785 3.960 0.000 0.000 0.210 774 G HA3 -0.175 3.785 3.960 0.000 0.000 0.210 774 G C 0.409 175.346 174.900 0.061 0.000 1.000 774 G CA -0.315 44.812 45.100 0.045 0.000 0.635 774 G HN 1.020 nan 8.290 nan 0.000 0.495 775 G N 0.052 108.882 108.800 0.050 0.000 2.448 775 G HA2 0.834 4.794 3.960 0.000 0.000 0.285 775 G HA3 0.834 4.794 3.960 0.000 0.000 0.285 775 G C -0.154 174.806 174.900 0.100 0.000 1.176 775 G CA 0.484 45.617 45.100 0.054 0.000 0.852 775 G HN 1.728 nan 8.290 nan 0.000 0.530 776 A N -0.116 122.782 122.820 0.129 0.000 2.577 776 A HA 0.553 4.873 4.320 0.000 0.000 0.297 776 A C -1.045 176.667 177.584 0.214 0.000 1.060 776 A CA -0.522 51.623 52.037 0.180 0.000 0.697 776 A CB 0.983 20.086 19.000 0.172 0.000 1.281 776 A HN 1.023 nan 8.150 nan 0.000 0.402 777 C N 1.971 121.443 119.300 0.287 0.000 2.322 777 C HA 0.686 5.146 4.460 0.000 0.000 0.324 777 C C -0.159 175.104 174.990 0.455 0.000 1.249 777 C CA -0.530 58.693 59.018 0.342 0.000 1.453 777 C CB 0.604 28.454 27.740 0.184 0.000 2.145 777 C HN 0.652 nan 8.230 nan 0.000 0.466 778 V N 6.754 126.892 119.914 0.373 0.000 2.378 778 V HA 0.510 4.630 4.120 0.000 0.000 0.288 778 V C -2.115 173.938 176.094 -0.069 0.000 1.016 778 V CA -1.172 61.234 62.300 0.176 0.000 0.840 778 V CB 1.782 33.663 31.823 0.097 0.000 0.994 778 V HN 0.715 nan 8.190 nan 0.000 0.431 779 P HA 0.563 nan 4.420 nan 0.000 0.293 779 P C -1.191 175.813 177.300 -0.492 0.000 1.291 779 P CA -0.863 61.648 63.100 -0.982 0.000 0.867 779 P CB 1.849 32.671 31.700 -1.465 0.000 1.074 780 M N 2.215 121.539 119.600 -0.460 0.000 2.007 780 M HA 0.340 4.820 4.480 0.000 0.000 0.285 780 M C 0.065 176.221 176.300 -0.240 0.000 0.893 780 M CA -0.331 54.813 55.300 -0.259 0.000 0.925 780 M CB 2.109 34.604 32.600 -0.176 0.000 1.568 780 M HN 0.226 nan 8.290 nan 0.000 0.414 781 R N 1.426 121.802 120.500 -0.207 0.000 2.202 781 R HA 0.591 4.931 4.340 0.000 0.000 0.334 781 R C 0.354 176.597 176.300 -0.095 0.000 1.036 781 R CA 0.030 56.046 56.100 -0.140 0.000 0.878 781 R CB 0.940 31.162 30.300 -0.130 0.000 1.067 781 R HN 0.810 nan 8.270 nan 0.000 0.457 782 G N 0.589 109.363 108.800 -0.043 0.000 2.882 782 G HA2 0.041 4.001 3.960 0.000 0.000 0.164 782 G HA3 0.041 4.001 3.960 0.000 0.000 0.164 782 G C 0.589 175.500 174.900 0.019 0.000 1.429 782 G CA 0.353 45.442 45.100 -0.019 0.000 1.059 782 G HN 0.632 nan 8.290 nan 0.000 0.581 783 T N -3.307 111.308 114.554 0.100 0.000 3.018 783 T HA 0.097 4.447 4.350 0.000 0.000 0.246 783 T C 2.057 177.007 174.700 0.415 0.000 1.026 783 T CA 1.306 63.566 62.100 0.267 0.000 1.081 783 T CB 0.050 69.058 68.868 0.234 0.000 0.970 783 T HN 0.608 nan 8.240 nan 0.000 0.475 784 S N 1.072 116.905 115.700 0.222 0.000 2.520 784 S HA 0.327 4.797 4.470 0.000 0.000 0.219 784 S C -0.247 174.443 174.600 0.150 0.000 1.028 784 S CA -0.199 58.102 58.200 0.168 0.000 0.921 784 S CB 0.003 63.264 63.200 0.101 0.000 0.844 784 S HN 0.702 nan 8.310 nan 0.000 0.495 785 D N -0.005 120.478 120.400 0.139 0.000 2.643 785 D HA 0.607 5.247 4.640 0.000 0.000 0.283 785 D C -1.324 175.034 176.300 0.097 0.000 1.242 785 D CA -0.681 53.397 54.000 0.130 0.000 0.863 785 D CB 1.023 41.882 40.800 0.099 0.000 1.382 785 D HN 0.218 nan 8.370 nan 0.000 0.444 786 I N -0.544 120.085 120.570 0.099 0.000 2.582 786 I HA 0.530 4.700 4.170 0.000 0.000 0.292 786 I C -1.674 174.400 176.117 -0.072 0.000 1.066 786 I CA -1.113 60.189 61.300 0.003 0.000 1.053 786 I CB 1.481 39.517 38.000 0.061 0.000 1.241 786 I HN 0.371 nan 8.210 nan 0.000 0.421 787 M N 6.729 126.217 119.600 -0.187 0.000 2.336 787 M HA 0.438 4.918 4.480 0.000 0.000 0.342 787 M C -1.577 174.576 176.300 -0.245 0.000 1.128 787 M CA 0.185 55.385 55.300 -0.167 0.000 1.016 787 M CB 1.426 33.952 32.600 -0.123 0.000 1.665 787 M HN 0.379 nan 8.290 nan 0.000 0.445 788 W N 0.394 121.638 121.300 -0.092 0.000 2.819 788 W HA 0.676 5.336 4.660 0.000 0.000 0.337 788 W C -0.760 175.770 176.519 0.018 0.000 1.077 788 W CA -0.445 56.903 57.345 0.004 0.000 1.226 788 W CB 2.221 31.736 29.460 0.090 0.000 1.419 788 W HN 0.376 nan 8.180 nan 0.000 0.502 789 T N 2.587 117.331 114.554 0.317 0.000 2.809 789 T HA 0.492 4.842 4.350 0.000 0.000 0.284 789 T C -1.126 173.732 174.700 0.263 0.000 0.992 789 T CA -0.546 61.666 62.100 0.186 0.000 0.957 789 T CB 1.118 70.041 68.868 0.093 0.000 0.942 789 T HN 0.091 nan 8.240 nan 0.000 0.439 790 V N 4.486 124.543 119.914 0.239 0.000 2.334 790 V HA 0.467 4.588 4.120 0.000 0.000 0.281 790 V C 0.099 176.352 176.094 0.265 0.000 1.016 790 V CA -0.823 61.644 62.300 0.279 0.000 0.832 790 V CB 1.391 33.432 31.823 0.364 0.000 0.999 790 V HN 0.684 nan 8.190 nan 0.000 0.439 791 K N 4.322 124.869 120.400 0.244 0.000 2.265 791 K HA 0.490 4.810 4.320 0.000 0.000 0.267 791 K C -1.112 175.671 176.600 0.305 0.000 0.994 791 K CA -0.582 55.848 56.287 0.238 0.000 0.860 791 K CB 0.854 33.447 32.500 0.155 0.000 1.099 791 K HN 0.493 nan 8.250 nan 0.000 0.448 792 Y N 2.132 122.468 120.300 0.060 0.000 2.299 792 Y HA 0.094 4.644 4.550 0.000 0.000 0.335 792 Y C 1.764 177.694 175.900 0.050 0.000 1.287 792 Y CA -0.554 57.580 58.100 0.057 0.000 1.424 792 Y CB 0.790 39.278 38.460 0.047 0.000 1.326 792 Y HN 0.628 nan 8.280 nan 0.000 0.567 793 R N 1.383 121.972 120.500 0.148 0.000 2.120 793 R HA -0.179 4.161 4.340 0.000 0.000 0.234 793 R C 1.056 177.425 176.300 0.114 0.000 1.123 793 R CA 1.920 58.079 56.100 0.098 0.000 0.975 793 R CB -0.380 29.954 30.300 0.057 0.000 0.866 793 R HN 0.940 nan 8.270 nan 0.000 0.446 794 N N -1.481 117.314 118.700 0.157 0.000 2.449 794 N HA 0.025 4.765 4.740 0.000 0.000 0.191 794 N C 0.822 176.387 175.510 0.091 0.000 1.161 794 N CA 0.498 53.617 53.050 0.116 0.000 0.863 794 N CB 0.635 39.194 38.487 0.120 0.000 0.980 794 N HN 0.360 nan 8.380 nan 0.000 0.458 795 G N 1.128 109.993 108.800 0.107 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 -0.004 174.923 174.900 0.045 0.000 0.996 795 G CA -0.043 45.098 45.100 0.068 0.000 0.626 795 G HN 0.469 nan 8.290 nan 0.000 0.509 796 K N 0.764 121.178 120.400 0.023 0.000 2.527 796 K HA 0.372 4.692 4.320 0.000 0.000 0.278 796 K C -0.400 176.165 176.600 -0.058 0.000 0.981 796 K CA 0.465 56.691 56.287 -0.102 0.000 1.009 796 K CB 0.419 32.709 32.500 -0.351 0.000 0.895 796 K HN 0.191 nan 8.250 nan 0.000 0.493 797 V N 6.463 126.326 119.914 -0.085 0.000 2.525 797 V HA 0.338 4.458 4.120 0.000 0.000 0.299 797 V C -0.412 175.618 176.094 -0.107 0.000 1.034 797 V CA -0.829 61.446 62.300 -0.043 0.000 0.863 797 V CB 1.437 33.246 31.823 -0.024 0.000 0.999 797 V HN 0.650 nan 8.190 nan 0.000 0.423 798 L N 5.190 126.354 121.223 -0.097 0.000 2.334 798 L HA 0.732 5.072 4.340 0.000 0.000 0.273 798 L C -0.080 176.567 176.870 -0.372 0.000 1.013 798 L CA -0.753 53.926 54.840 -0.269 0.000 0.816 798 L CB 2.002 43.957 42.059 -0.173 0.000 1.278 798 L HN 0.506 nan 8.230 nan 0.000 0.431 799 R N 2.314 122.423 120.500 -0.653 0.000 2.575 799 R HA 0.690 5.030 4.340 0.000 0.000 0.293 799 R C -1.596 174.243 176.300 -0.769 0.000 0.983 799 R CA -0.524 55.281 56.100 -0.491 0.000 0.887 799 R CB 2.075 32.222 30.300 -0.254 0.000 1.184 799 R HN 0.348 nan 8.270 nan 0.000 0.445 800 F N 0.731 120.635 119.950 -0.076 0.000 2.620 800 F HA 0.550 5.077 4.527 0.000 0.000 0.320 800 F C -0.105 175.429 175.800 -0.444 0.000 1.069 800 F CA -1.014 56.827 58.000 -0.264 0.000 0.953 800 F CB 2.351 41.139 39.000 -0.354 0.000 1.322 800 F HN 0.135 nan 8.300 nan 0.000 0.479 801 K N 1.948 122.100 120.400 -0.413 0.000 2.581 801 K HA 0.578 4.898 4.320 0.000 0.000 0.249 801 K C -2.169 174.247 176.600 -0.307 0.000 0.966 801 K CA -0.349 55.731 56.287 -0.345 0.000 0.811 801 K CB 1.319 33.757 32.500 -0.104 0.000 1.223 801 K HN 0.580 nan 8.250 nan 0.000 0.438 802 F N 1.757 121.822 119.950 0.190 0.000 2.563 802 F HA 0.633 5.160 4.527 0.000 0.000 0.316 802 F C 0.466 176.338 175.800 0.119 0.000 1.076 802 F CA -1.412 56.673 58.000 0.142 0.000 0.921 802 F CB 1.885 40.973 39.000 0.146 0.000 1.209 802 F HN 0.481 nan 8.300 nan 0.000 0.462 803 A N 1.755 124.745 122.820 0.285 0.000 2.386 803 A HA 0.556 4.876 4.320 0.000 0.000 0.248 803 A C 0.549 178.249 177.584 0.193 0.000 1.082 803 A CA -0.231 51.917 52.037 0.184 0.000 0.789 803 A CB 0.126 19.200 19.000 0.125 0.000 1.025 803 A HN 0.968 nan 8.150 nan 0.000 0.490 804 I N -2.746 117.926 120.570 0.170 0.000 4.730 804 I HA 0.490 4.660 4.170 0.000 0.000 0.332 804 I C 0.380 176.565 176.117 0.113 0.000 1.299 804 I CA -0.160 61.249 61.300 0.181 0.000 1.294 804 I CB 0.332 38.487 38.000 0.258 0.000 1.317 804 I HN 0.550 nan 8.210 nan 0.000 0.457 805 R N 1.192 121.729 120.500 0.062 0.000 2.579 805 R HA 0.279 4.619 4.340 0.000 0.000 0.260 805 R C -0.023 176.236 176.300 -0.069 0.000 1.103 805 R CA 0.440 56.491 56.100 -0.081 0.000 0.942 805 R CB 1.487 31.609 30.300 -0.297 0.000 1.251 805 R HN 0.191 nan 8.270 nan 0.000 0.450 806 T N -1.601 112.896 114.554 -0.094 0.000 3.086 806 T HA 0.121 4.471 4.350 0.000 0.000 0.250 806 T C 0.471 175.118 174.700 -0.088 0.000 1.074 806 T CA 0.638 62.700 62.100 -0.063 0.000 0.988 806 T CB -0.003 68.838 68.868 -0.045 0.000 0.988 806 T HN 0.603 nan 8.240 nan 0.000 0.530 807 T N -0.813 113.647 114.554 -0.157 0.000 2.901 807 T HA 0.680 5.030 4.350 0.000 0.000 0.293 807 T C -3.381 171.193 174.700 -0.210 0.000 1.084 807 T CA -2.228 59.778 62.100 -0.156 0.000 1.008 807 T CB 1.554 70.322 68.868 -0.166 0.000 1.170 807 T HN -0.196 nan 8.240 nan 0.000 0.509 808 P HA 0.210 nan 4.420 nan 0.000 0.271 808 P C -0.785 176.438 177.300 -0.128 0.000 1.216 808 P CA -0.381 62.679 63.100 -0.066 0.000 0.776 808 P CB 0.257 31.955 31.700 -0.004 0.000 0.881 809 W N 1.601 122.900 121.300 -0.002 0.000 2.181 809 W HA 0.353 5.013 4.660 0.000 0.000 0.335 809 W C 1.579 178.094 176.519 -0.008 0.000 1.310 809 W CA 1.597 58.941 57.345 -0.002 0.000 1.226 809 W CB -0.227 29.235 29.460 0.003 0.000 1.155 809 W HN 0.755 nan 8.180 nan 0.000 0.565 810 G N 0.854 109.764 108.800 0.184 0.000 2.153 810 G HA2 -0.374 3.586 3.960 0.000 0.000 0.252 810 G HA3 -0.374 3.586 3.960 0.000 0.000 0.252 810 G C 0.879 175.793 174.900 0.024 0.000 0.994 810 G CA 0.628 45.790 45.100 0.103 0.000 0.698 810 G HN 0.834 nan 8.290 nan 0.000 0.521 811 S N -0.836 114.850 115.700 -0.023 0.000 2.556 811 S HA 0.469 4.939 4.470 0.000 0.000 0.216 811 S C 0.957 175.509 174.600 -0.079 0.000 0.970 811 S CA -0.382 57.788 58.200 -0.049 0.000 0.912 811 S CB 0.407 63.571 63.200 -0.061 0.000 0.790 811 S HN 0.323 nan 8.310 nan 0.000 0.504 812 I N 2.848 123.362 120.570 -0.092 0.000 2.598 812 I HA 0.170 4.340 4.170 0.000 0.000 0.284 812 I C 0.323 176.356 176.117 -0.141 0.000 1.140 812 I CA 0.550 61.776 61.300 -0.124 0.000 1.420 812 I CB 0.017 37.940 38.000 -0.129 0.000 1.387 812 I HN 0.437 nan 8.210 nan 0.000 0.553 813 Q N 8.584 128.280 119.800 -0.174 0.000 2.508 813 Q HA 0.236 4.576 4.340 0.000 0.000 0.247 813 Q C -1.389 174.408 176.000 -0.338 0.000 1.047 813 Q CA -1.603 54.078 55.803 -0.204 0.000 0.783 813 Q CB 1.611 30.256 28.738 -0.154 0.000 1.172 813 Q HN 0.441 nan 8.270 nan 0.000 0.515 814 P HA -0.225 nan 4.420 nan 0.000 0.219 814 P C 0.149 176.815 177.300 -1.056 0.000 1.161 814 P CA 1.752 64.350 63.100 -0.835 0.000 0.909 814 P CB 0.104 31.096 31.700 -1.180 0.000 0.793 815 F N -0.715 119.006 119.950 -0.383 0.000 2.855 815 F HA 0.306 4.833 4.527 0.000 0.000 0.317 815 F C 0.885 176.222 175.800 -0.772 0.000 1.169 815 F CA -0.933 56.607 58.000 -0.767 0.000 1.299 815 F CB -0.211 38.672 39.000 -0.196 0.000 0.962 815 F HN -0.138 nan 8.300 nan 0.000 0.506 816 E N 1.291 121.178 120.200 -0.523 0.000 2.585 816 E HA 0.187 4.537 4.350 0.000 0.000 0.252 816 E C 1.398 177.870 176.600 -0.212 0.000 0.981 816 E CA 1.061 57.293 56.400 -0.279 0.000 0.943 816 E CB 0.289 29.861 29.700 -0.213 0.000 0.923 816 E HN 0.696 nan 8.360 nan 0.000 0.486 817 G N 4.203 112.988 108.800 -0.024 0.000 2.205 817 G HA2 -0.283 3.677 3.960 0.000 0.000 0.261 817 G HA3 -0.283 3.677 3.960 0.000 0.000 0.261 817 G C -0.011 175.069 174.900 0.300 0.000 0.980 817 G CA 0.126 45.293 45.100 0.112 0.000 0.632 817 G HN 0.479 nan 8.290 nan 0.000 0.533 818 F N 2.696 122.696 119.950 0.082 0.000 2.418 818 F HA 0.465 4.992 4.527 0.000 0.000 0.341 818 F C -0.465 175.357 175.800 0.037 0.000 1.120 818 F CA -2.729 55.314 58.000 0.071 0.000 1.232 818 F CB 0.011 39.080 39.000 0.114 0.000 1.175 818 F HN 0.000 nan 8.300 nan 0.000 0.569 819 P HA 0.131 nan 4.420 nan 0.000 0.276 819 P C -0.432 176.905 177.300 0.061 0.000 1.261 819 P CA -0.438 62.714 63.100 0.086 0.000 0.800 819 P CB 0.982 32.701 31.700 0.032 0.000 1.066 820 E N 1.245 121.461 120.200 0.026 0.000 2.383 820 E HA 0.181 4.531 4.350 0.000 0.000 0.264 820 E C -1.642 174.938 176.600 -0.033 0.000 1.050 820 E CA -1.213 55.184 56.400 -0.005 0.000 0.896 820 E CB -0.413 29.283 29.700 -0.007 0.000 0.982 820 E HN 0.429 nan 8.360 nan 0.000 0.424 821 P HA 0.102 nan 4.420 nan 0.000 0.274 821 P C -0.535 176.733 177.300 -0.054 0.000 1.231 821 P CA -0.244 62.812 63.100 -0.072 0.000 0.790 821 P CB 0.687 32.329 31.700 -0.098 0.000 0.951 822 T N -2.851 111.671 114.554 -0.054 0.000 2.900 822 T HA 0.275 4.625 4.350 0.000 0.000 0.295 822 T C 0.921 175.594 174.700 -0.045 0.000 1.044 822 T CA -0.762 61.312 62.100 -0.043 0.000 0.995 822 T CB 1.713 70.558 68.868 -0.039 0.000 1.072 822 T HN 0.348 nan 8.240 nan 0.000 0.473 823 E N 0.425 120.603 120.200 -0.037 0.000 2.171 823 E HA -0.234 4.116 4.350 0.000 0.000 0.197 823 E C 1.620 178.197 176.600 -0.038 0.000 0.997 823 E CA 1.497 57.876 56.400 -0.035 0.000 0.810 823 E CB 0.028 29.712 29.700 -0.027 0.000 0.738 823 E HN 0.808 nan 8.360 nan 0.000 0.467 824 E N 0.917 121.094 120.200 -0.039 0.000 2.047 824 E HA -0.133 4.217 4.350 0.000 0.000 0.191 824 E C 1.875 178.442 176.600 -0.055 0.000 0.987 824 E CA 1.418 57.792 56.400 -0.042 0.000 0.799 824 E CB -0.253 29.424 29.700 -0.039 0.000 0.752 824 E HN 0.217 nan 8.360 nan 0.000 0.449 825 A N 0.413 123.196 122.820 -0.062 0.000 2.019 825 A HA -0.113 4.207 4.320 0.000 0.000 0.219 825 A C 2.116 179.650 177.584 -0.083 0.000 1.164 825 A CA 1.302 53.291 52.037 -0.080 0.000 0.644 825 A CB -0.706 18.243 19.000 -0.084 0.000 0.805 825 A HN 0.391 nan 8.150 nan 0.000 0.449 826 L N -0.519 120.664 121.223 -0.067 0.000 2.265 826 L HA -0.074 4.266 4.340 0.000 0.000 0.215 826 L C 1.735 178.570 176.870 -0.058 0.000 1.117 826 L CA 1.890 56.694 54.840 -0.060 0.000 0.782 826 L CB -0.330 41.701 42.059 -0.048 0.000 0.914 826 L HN 0.321 nan 8.230 nan 0.000 0.441 827 K N -0.916 119.448 120.400 -0.059 0.000 2.404 827 K HA 0.134 4.454 4.320 0.000 0.000 0.194 827 K C 0.892 177.450 176.600 -0.070 0.000 1.023 827 K CA 0.429 56.683 56.287 -0.055 0.000 1.094 827 K CB 0.136 32.609 32.500 -0.045 0.000 0.841 827 K HN 0.497 nan 8.250 nan 0.000 0.523 828 S N -0.036 115.605 115.700 -0.098 0.000 2.738 828 S HA 0.211 4.681 4.470 0.000 0.000 0.284 828 S C 0.835 175.338 174.600 -0.162 0.000 1.146 828 S CA -0.755 57.362 58.200 -0.138 0.000 0.997 828 S CB 1.202 64.294 63.200 -0.180 0.000 1.081 828 S HN -0.058 nan 8.310 nan 0.000 0.553 829 E N 0.058 120.112 120.200 -0.244 0.000 2.435 829 E HA 0.218 4.568 4.350 0.000 0.000 0.195 829 E C 0.133 176.542 176.600 -0.318 0.000 1.029 829 E CA 0.034 56.294 56.400 -0.234 0.000 0.865 829 E CB -0.398 29.178 29.700 -0.206 0.000 0.833 829 E HN 0.541 nan 8.360 nan 0.000 0.510 830 L N 1.842 122.808 121.223 -0.427 0.000 2.499 830 L HA 0.069 4.409 4.340 0.000 0.000 0.273 830 L C 0.736 177.510 176.870 -0.159 0.000 1.195 830 L CA 0.074 54.706 54.840 -0.346 0.000 0.882 830 L CB 0.147 42.009 42.059 -0.328 0.000 1.133 830 L HN -0.126 nan 8.230 nan 0.000 0.483 831 L N 2.427 123.601 121.223 -0.083 0.000 2.416 831 L HA 0.540 4.880 4.340 0.000 0.000 0.263 831 L C 0.743 177.548 176.870 -0.109 0.000 1.065 831 L CA -0.835 53.976 54.840 -0.049 0.000 0.798 831 L CB 0.939 43.009 42.059 0.017 0.000 1.267 831 L HN 0.689 nan 8.230 nan 0.000 0.467 832 A N 0.242 123.010 122.820 -0.087 0.000 2.548 832 A HA 0.383 4.703 4.320 0.000 0.000 0.247 832 A C 1.101 178.341 177.584 -0.574 0.000 1.067 832 A CA 0.713 52.629 52.037 -0.202 0.000 0.757 832 A CB -0.592 18.463 19.000 0.093 0.000 0.996 832 A HN 1.092 nan 8.150 nan 0.000 0.504 833 G N 1.760 109.922 108.800 -1.063 0.000 2.199 833 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 833 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 833 G C 0.084 174.713 174.900 -0.451 0.000 0.982 833 G CA 0.559 44.879 45.100 -1.300 0.000 0.632 833 G HN 0.877 nan 8.290 nan 0.000 0.529 834 E N 1.051 121.092 120.200 -0.265 0.000 2.318 834 E HA 0.374 4.724 4.350 0.000 0.000 0.265 834 E C -1.464 175.095 176.600 -0.069 0.000 1.069 834 E CA -1.370 54.981 56.400 -0.081 0.000 0.893 834 E CB 1.500 31.213 29.700 0.023 0.000 1.076 834 E HN 0.171 nan 8.360 nan 0.000 0.414 835 P HA 0.016 nan 4.420 nan 0.000 0.255 835 P C 0.161 177.489 177.300 0.047 0.000 1.248 835 P CA 0.453 63.618 63.100 0.109 0.000 0.807 835 P CB 0.478 32.292 31.700 0.189 0.000 1.150 836 E N 1.496 121.700 120.200 0.006 0.000 2.065 836 E HA -0.206 4.144 4.350 0.000 0.000 0.201 836 E C 2.093 178.709 176.600 0.027 0.000 1.016 836 E CA 1.798 58.206 56.400 0.014 0.000 0.818 836 E CB -1.279 28.427 29.700 0.010 0.000 0.749 836 E HN 0.421 nan 8.360 nan 0.000 0.453 837 I N -1.290 119.292 120.570 0.020 0.000 2.530 837 I HA -0.175 3.995 4.170 0.000 0.000 0.257 837 I C 1.947 178.089 176.117 0.042 0.000 1.179 837 I CA 1.263 62.595 61.300 0.053 0.000 1.440 837 I CB -0.410 37.635 38.000 0.075 0.000 1.087 837 I HN 0.014 nan 8.210 nan 0.000 0.440 838 I N 1.876 122.465 120.570 0.032 0.000 2.676 838 I HA -0.024 4.146 4.170 0.000 0.000 0.259 838 I C 2.050 178.173 176.117 0.009 0.000 1.194 838 I CA 1.170 62.480 61.300 0.017 0.000 1.473 838 I CB -0.633 37.371 38.000 0.006 0.000 1.096 838 I HN 0.619 nan 8.210 nan 0.000 0.443 839 G N 1.213 110.023 108.800 0.017 0.000 2.199 839 G HA2 -0.274 3.686 3.960 0.000 0.000 0.254 839 G HA3 -0.274 3.686 3.960 0.000 0.000 0.254 839 G C 0.536 175.439 174.900 0.005 0.000 0.982 839 G CA 0.445 45.553 45.100 0.013 0.000 0.632 839 G HN 0.447 nan 8.290 nan 0.000 0.529 840 T N -0.997 113.557 114.554 0.000 0.000 2.874 840 T HA 0.605 4.955 4.350 0.000 0.000 0.281 840 T C 1.740 176.445 174.700 0.008 0.000 0.994 840 T CA 0.758 62.855 62.100 -0.005 0.000 1.015 840 T CB 1.531 70.383 68.868 -0.026 0.000 1.028 840 T HN 1.037 nan 8.240 nan 0.000 0.523 841 S N -0.466 115.237 115.700 0.006 0.000 2.507 841 S HA 0.041 4.511 4.470 0.000 0.000 0.235 841 S C 0.482 175.096 174.600 0.024 0.000 0.988 841 S CA 0.408 58.616 58.200 0.013 0.000 0.944 841 S CB -0.863 62.342 63.200 0.008 0.000 0.762 841 S HN 0.997 nan 8.310 nan 0.000 0.526 842 E N -1.117 119.101 120.200 0.031 0.000 2.432 842 E HA 0.421 4.771 4.350 0.000 0.000 0.279 842 E C -1.282 175.377 176.600 0.098 0.000 1.099 842 E CA -1.184 55.255 56.400 0.066 0.000 0.859 842 E CB -0.139 29.595 29.700 0.058 0.000 1.402 842 E HN -0.018 nan 8.360 nan 0.000 0.451 843 F N 2.081 122.020 119.950 -0.018 0.000 2.578 843 F HA 0.259 4.786 4.527 0.000 0.000 0.381 843 F C -2.064 173.727 175.800 -0.014 0.000 1.069 843 F CA -1.627 56.362 58.000 -0.019 0.000 1.231 843 F CB 0.429 39.416 39.000 -0.022 0.000 1.086 843 F HN 0.236 nan 8.300 nan 0.000 0.564 844 P HA -0.030 nan 4.420 nan 0.000 0.261 844 P C -1.094 175.983 177.300 -0.372 0.000 1.183 844 P CA 0.311 63.155 63.100 -0.425 0.000 0.761 844 P CB 0.403 31.831 31.700 -0.454 0.000 0.785 845 Q N 1.737 121.442 119.800 -0.159 0.000 2.235 845 Q HA 0.514 4.854 4.340 0.000 0.000 0.256 845 Q C -0.575 175.381 176.000 -0.073 0.000 0.951 845 Q CA -0.697 55.061 55.803 -0.074 0.000 0.890 845 Q CB 1.991 30.717 28.738 -0.019 0.000 1.279 845 Q HN 0.160 nan 8.270 nan 0.000 0.444 846 V N 1.512 121.399 119.914 -0.045 0.000 2.588 846 V HA 0.355 4.475 4.120 0.000 0.000 0.304 846 V C -0.167 175.917 176.094 -0.016 0.000 1.042 846 V CA -1.086 61.192 62.300 -0.037 0.000 0.877 846 V CB 1.889 33.690 31.823 -0.037 0.000 0.996 846 V HN 0.579 nan 8.190 nan 0.000 0.425 847 K N 3.536 123.927 120.400 -0.015 0.000 2.383 847 K HA 0.299 4.619 4.320 0.000 0.000 0.286 847 K C -0.151 176.446 176.600 -0.005 0.000 1.051 847 K CA -0.205 56.078 56.287 -0.008 0.000 0.974 847 K CB 0.762 33.257 32.500 -0.009 0.000 0.968 847 K HN 0.541 nan 8.250 nan 0.000 0.475 848 K N 2.257 122.657 120.400 -0.000 0.000 2.154 848 K HA 0.054 4.374 4.320 0.000 0.000 0.264 848 K C 0.014 176.614 176.600 -0.000 0.000 1.008 848 K CA -0.596 55.691 56.287 0.001 0.000 0.937 848 K CB 0.632 33.135 32.500 0.005 0.000 1.002 848 K HN 0.229 nan 8.250 nan 0.000 0.469 849 K N 2.020 122.420 120.400 -0.000 0.000 2.436 849 K HA 0.038 4.358 4.320 0.000 0.000 0.282 849 K C -0.343 176.257 176.600 0.000 0.000 1.044 849 K CA 0.195 56.482 56.287 -0.001 0.000 1.028 849 K CB 0.232 32.731 32.500 -0.001 0.000 0.919 849 K HN 0.608 nan 8.250 nan 0.000 0.474 850 A N 0.000 122.820 122.820 -0.000 0.000 2.254 850 A HA 0.000 4.320 4.320 0.000 0.000 0.244 850 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 850 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 850 A HN 0.000 nan 8.150 nan 0.000 0.486