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 1jnz_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 0.000 177.226 177.300 -0.123 0.000 1.155 702 P CA 0.000 62.930 63.100 -0.283 0.000 0.800 702 P CB 0.000 31.621 31.700 -0.131 0.000 0.726 703 S N 0.309 115.947 115.700 -0.103 0.000 2.632 703 S HA 0.851 5.321 4.470 0.000 0.000 0.267 703 S C -0.348 174.298 174.600 0.077 0.000 1.276 703 S CA -0.439 57.694 58.200 -0.112 0.000 0.998 703 S CB 0.469 63.563 63.200 -0.177 0.000 0.953 703 S HN 0.596 nan 8.310 nan 0.000 0.547 704 F N -1.932 117.968 119.950 -0.084 0.000 2.665 704 F HA 0.687 5.214 4.527 0.000 0.000 0.308 704 F C -1.667 174.118 175.800 -0.025 0.000 1.112 704 F CA -1.465 56.514 58.000 -0.036 0.000 0.972 704 F CB 0.713 39.693 39.000 -0.033 0.000 1.295 704 F HN 0.422 nan 8.300 nan 0.000 0.440 705 V N 2.727 122.724 119.914 0.138 0.000 2.439 705 V HA 0.308 4.428 4.120 0.000 0.000 0.282 705 V C -0.271 175.912 176.094 0.149 0.000 1.039 705 V CA -0.659 61.665 62.300 0.040 0.000 0.913 705 V CB 1.274 33.136 31.823 0.065 0.000 0.983 705 V HN 0.801 nan 8.190 nan 0.000 0.460 706 N N 6.398 125.132 118.700 0.058 0.000 2.401 706 N HA 0.237 4.977 4.740 0.000 0.000 0.255 706 N C -1.766 173.786 175.510 0.070 0.000 1.110 706 N CA -1.941 51.178 53.050 0.113 0.000 0.949 706 N CB 1.820 40.345 38.487 0.063 0.000 1.110 706 N HN 0.241 nan 8.380 nan 0.000 0.490 707 P HA -0.126 nan 4.420 nan 0.000 0.216 707 P C 0.633 177.954 177.300 0.034 0.000 1.153 707 P CA 1.380 64.510 63.100 0.052 0.000 0.858 707 P CB 0.345 32.072 31.700 0.046 0.000 0.789 708 E N -0.420 119.800 120.200 0.034 0.000 2.209 708 E HA -0.184 4.167 4.350 0.000 0.000 0.196 708 E C 1.714 178.323 176.600 0.015 0.000 0.993 708 E CA 1.048 57.461 56.400 0.023 0.000 0.819 708 E CB -0.185 29.530 29.700 0.024 0.000 0.745 708 E HN 0.373 nan 8.360 nan 0.000 0.477 709 K N -0.264 120.144 120.400 0.013 0.000 2.308 709 K HA 0.083 4.403 4.320 0.000 0.000 0.197 709 K C 0.859 177.458 176.600 -0.003 0.000 1.049 709 K CA -0.108 56.180 56.287 0.000 0.000 0.991 709 K CB 0.336 32.831 32.500 -0.009 0.000 0.836 709 K HN 0.050 nan 8.250 nan 0.000 0.500 710 C N 3.951 123.254 119.300 0.004 0.000 2.648 710 C HA 0.059 4.519 4.460 0.000 0.000 0.419 710 C C 0.480 175.474 174.990 0.008 0.000 1.352 710 C CA -0.212 58.809 59.018 0.005 0.000 1.816 710 C CB -0.310 27.441 27.740 0.018 0.000 2.598 710 C HN 0.518 nan 8.230 nan 0.000 0.598 711 D N 2.242 122.644 120.400 0.003 0.000 2.623 711 D HA 0.195 4.835 4.640 0.000 0.000 0.252 711 D C 1.162 177.465 176.300 0.005 0.000 1.294 711 D CA 0.315 54.317 54.000 0.003 0.000 0.824 711 D CB -0.548 40.251 40.800 -0.003 0.000 1.070 711 D HN 1.160 nan 8.370 nan 0.000 0.487 712 G N 0.277 109.083 108.800 0.011 0.000 2.269 712 G HA2 -0.392 3.568 3.960 0.000 0.000 0.277 712 G HA3 -0.392 3.568 3.960 0.000 0.000 0.277 712 G C 0.682 175.584 174.900 0.003 0.000 1.008 712 G CA -0.007 45.101 45.100 0.013 0.000 0.774 712 G HN 0.943 nan 8.290 nan 0.000 0.511 713 C N -1.129 118.169 119.300 -0.003 0.000 3.234 713 C HA -0.168 4.292 4.460 0.000 0.000 0.291 713 C C 2.068 177.052 174.990 -0.011 0.000 1.089 713 C CA 0.501 59.513 59.018 -0.010 0.000 2.493 713 C CB -1.654 26.080 27.740 -0.011 0.000 1.512 713 C HN 0.844 nan 8.230 nan 0.000 0.495 714 K N 1.323 121.717 120.400 -0.011 0.000 2.606 714 K HA -0.281 4.039 4.320 0.000 0.000 0.209 714 K C 1.599 178.192 176.600 -0.012 0.000 0.667 714 K CA 2.143 58.424 56.287 -0.011 0.000 0.844 714 K CB -0.821 31.671 32.500 -0.013 0.000 0.260 714 K HN 1.190 nan 8.250 nan 0.000 1.063 715 A N 1.553 124.364 122.820 -0.015 0.000 2.465 715 A HA 0.171 4.491 4.320 0.000 0.000 0.255 715 A C 0.805 178.375 177.584 -0.022 0.000 1.274 715 A CA -0.333 51.694 52.037 -0.016 0.000 0.920 715 A CB -0.259 18.733 19.000 -0.015 0.000 1.033 715 A HN 0.363 nan 8.150 nan 0.000 0.516 716 L N -1.974 119.233 121.223 -0.026 0.000 2.473 716 L HA 0.232 4.572 4.340 0.000 0.000 0.265 716 L C 0.655 177.502 176.870 -0.039 0.000 1.243 716 L CA 0.367 55.185 54.840 -0.036 0.000 0.822 716 L CB -0.598 41.435 42.059 -0.043 0.000 1.101 716 L HN 0.363 nan 8.230 nan 0.000 0.507 717 E N 0.044 120.213 120.200 -0.051 0.000 2.208 717 E HA 0.019 4.369 4.350 0.000 0.000 0.193 717 E C -0.025 176.540 176.600 -0.058 0.000 0.988 717 E CA 0.824 57.192 56.400 -0.053 0.000 0.828 717 E CB 0.242 29.904 29.700 -0.064 0.000 0.763 717 E HN 0.549 nan 8.360 nan 0.000 0.478 718 R N -0.294 120.163 120.500 -0.072 0.000 2.774 718 R HA 0.310 4.650 4.340 0.000 0.000 0.272 718 R C -1.073 175.205 176.300 -0.037 0.000 1.000 718 R CA -0.562 55.499 56.100 -0.064 0.000 0.906 718 R CB 1.794 32.016 30.300 -0.130 0.000 1.227 718 R HN -0.177 nan 8.270 nan 0.000 0.468 719 T N 1.929 116.483 114.554 -0.000 0.000 2.738 719 T HA 0.134 4.484 4.350 0.000 0.000 0.294 719 T C 1.390 176.124 174.700 0.058 0.000 0.914 719 T CA 0.033 62.142 62.100 0.016 0.000 1.052 719 T CB 1.208 70.085 68.868 0.014 0.000 0.897 719 T HN 0.720 nan 8.240 nan 0.000 0.522 720 A N 3.215 126.062 122.820 0.045 0.000 1.869 720 A HA -0.216 4.104 4.320 0.000 0.000 0.218 720 A C 2.662 180.313 177.584 0.111 0.000 1.203 720 A CA 2.277 54.374 52.037 0.101 0.000 0.638 720 A CB -1.427 17.596 19.000 0.039 0.000 0.831 720 A HN 1.072 nan 8.150 nan 0.000 0.450 721 C N -0.837 118.483 119.300 0.033 0.000 2.413 721 C HA -0.094 4.366 4.460 0.000 0.000 0.276 721 C C 2.512 177.494 174.990 -0.014 0.000 1.236 721 C CA 1.453 60.467 59.018 -0.006 0.000 1.735 721 C CB -1.557 26.162 27.740 -0.036 0.000 2.031 721 C HN 0.732 nan 8.230 nan 0.000 0.474 722 E N -0.165 120.035 120.200 -0.000 0.000 2.150 722 E HA -0.244 4.106 4.350 0.000 0.000 0.193 722 E C 2.016 178.628 176.600 0.020 0.000 0.985 722 E CA 1.336 57.728 56.400 -0.012 0.000 0.814 722 E CB -0.433 29.261 29.700 -0.010 0.000 0.752 722 E HN 0.862 nan 8.360 nan 0.000 0.466 723 Y N 0.255 120.533 120.300 -0.037 0.000 2.263 723 Y HA -0.083 4.467 4.550 0.000 0.000 0.292 723 Y C 1.898 177.785 175.900 -0.021 0.000 1.130 723 Y CA 1.125 59.209 58.100 -0.028 0.000 1.179 723 Y CB -0.144 38.299 38.460 -0.028 0.000 0.998 723 Y HN 0.094 nan 8.280 nan 0.000 0.532 724 I N 0.166 120.494 120.570 -0.405 0.000 2.584 724 I HA -0.023 4.147 4.170 0.000 0.000 0.255 724 I C 0.822 176.789 176.117 -0.250 0.000 1.145 724 I CA 0.112 61.133 61.300 -0.464 0.000 1.462 724 I CB -0.496 37.392 38.000 -0.187 0.000 1.102 724 I HN 0.343 nan 8.210 nan 0.000 0.433 725 C N 4.198 123.411 119.300 -0.146 0.000 2.531 725 C HA 0.009 4.469 4.460 0.000 0.000 0.401 725 C C -0.615 174.322 174.990 -0.089 0.000 1.473 725 C CA -0.942 58.025 59.018 -0.085 0.000 1.472 725 C CB -0.490 27.211 27.740 -0.065 0.000 2.429 725 C HN 0.336 nan 8.230 nan 0.000 0.620 726 P HA -0.019 nan 4.420 nan 0.000 0.228 726 P C 0.693 177.951 177.300 -0.070 0.000 1.151 726 P CA 1.194 64.253 63.100 -0.068 0.000 0.770 726 P CB 0.022 31.695 31.700 -0.046 0.000 0.786 727 N N -0.892 117.779 118.700 -0.049 0.000 2.197 727 N HA 0.041 4.781 4.740 0.000 0.000 0.228 727 N C -0.443 175.044 175.510 -0.037 0.000 1.212 727 N CA -0.048 52.976 53.050 -0.044 0.000 0.883 727 N CB -0.469 38.005 38.487 -0.023 0.000 1.107 727 N HN -0.216 nan 8.380 nan 0.000 0.519 728 D N -0.107 120.264 120.400 -0.048 0.000 2.708 728 D HA -0.189 4.451 4.640 0.000 0.000 0.236 728 D C 0.438 176.707 176.300 -0.052 0.000 1.146 728 D CA 0.575 54.544 54.000 -0.051 0.000 0.662 728 D CB -1.016 39.759 40.800 -0.041 0.000 1.059 728 D HN 0.370 nan 8.370 nan 0.000 0.428 729 L N -0.924 120.267 121.223 -0.053 0.000 2.253 729 L HA 0.148 4.488 4.340 0.000 0.000 0.205 729 L C 1.250 178.047 176.870 -0.122 0.000 1.078 729 L CA 0.127 54.932 54.840 -0.059 0.000 0.805 729 L CB -0.258 41.788 42.059 -0.023 0.000 0.963 729 L HN 0.172 nan 8.230 nan 0.000 0.459 730 M N 0.658 120.185 119.600 -0.122 0.000 2.200 730 M HA 0.248 4.728 4.480 0.000 0.000 0.355 730 M C 0.052 176.226 176.300 -0.210 0.000 1.283 730 M CA 0.771 55.968 55.300 -0.171 0.000 1.124 730 M CB 0.428 32.962 32.600 -0.109 0.000 1.625 730 M HN -0.076 nan 8.290 nan 0.000 0.463 731 T N 3.174 117.514 114.554 -0.356 0.000 2.843 731 T HA 0.673 5.023 4.350 0.000 0.000 0.302 731 T C -1.322 173.201 174.700 -0.296 0.000 1.232 731 T CA -0.692 61.224 62.100 -0.308 0.000 1.009 731 T CB 1.426 70.101 68.868 -0.321 0.000 1.254 731 T HN 0.597 nan 8.240 nan 0.000 0.504 732 L N 2.661 123.825 121.223 -0.097 0.000 2.307 732 L HA 0.449 4.789 4.340 0.000 0.000 0.282 732 L C -0.265 176.694 176.870 0.150 0.000 1.051 732 L CA -0.663 54.193 54.840 0.027 0.000 0.804 732 L CB 1.267 43.342 42.059 0.025 0.000 1.197 732 L HN 0.658 nan 8.230 nan 0.000 0.431 733 D N 2.936 123.483 120.400 0.246 0.000 2.468 733 D HA 0.092 4.732 4.640 0.000 0.000 0.218 733 D C 0.790 177.154 176.300 0.107 0.000 1.155 733 D CA -0.293 53.842 54.000 0.226 0.000 0.924 733 D CB 1.047 41.955 40.800 0.179 0.000 1.029 733 D HN 0.296 nan 8.370 nan 0.000 0.515 734 K N 2.048 122.497 120.400 0.081 0.000 2.228 734 K HA -0.221 4.099 4.320 0.000 0.000 0.205 734 K C 1.524 178.145 176.600 0.036 0.000 1.045 734 K CA 1.201 57.517 56.287 0.049 0.000 0.931 734 K CB 0.108 32.631 32.500 0.039 0.000 0.727 734 K HN 0.308 nan 8.250 nan 0.000 0.458 735 E N 1.401 121.621 120.200 0.033 0.000 2.016 735 E HA -0.107 4.243 4.350 0.000 0.000 0.190 735 E C 1.305 177.916 176.600 0.017 0.000 0.985 735 E CA 1.609 58.020 56.400 0.018 0.000 0.802 735 E CB 0.092 29.796 29.700 0.008 0.000 0.762 735 E HN 0.238 nan 8.360 nan 0.000 0.448 736 K N -0.632 119.781 120.400 0.022 0.000 2.305 736 K HA 0.080 4.400 4.320 0.000 0.000 0.199 736 K C 0.056 176.674 176.600 0.030 0.000 1.047 736 K CA 0.632 56.932 56.287 0.021 0.000 0.976 736 K CB 0.216 32.728 32.500 0.020 0.000 0.765 736 K HN 0.102 nan 8.250 nan 0.000 0.474 737 M N 0.735 120.359 119.600 0.040 0.000 2.620 737 M HA -0.183 4.297 4.480 0.000 0.000 0.208 737 M C -1.142 175.184 176.300 0.044 0.000 0.468 737 M CA 1.261 56.584 55.300 0.038 0.000 0.603 737 M CB -1.899 30.715 32.600 0.023 0.000 2.246 737 M HN 0.083 nan 8.290 nan 0.000 0.753 738 K N -0.692 119.749 120.400 0.068 0.000 2.464 738 K HA 0.830 5.150 4.320 0.000 0.000 0.253 738 K C 0.033 176.716 176.600 0.137 0.000 0.933 738 K CA -0.232 56.103 56.287 0.079 0.000 0.801 738 K CB 2.322 34.865 32.500 0.070 0.000 1.271 738 K HN 0.232 nan 8.250 nan 0.000 0.430 739 A N 1.804 124.688 122.820 0.107 0.000 2.287 739 A HA 0.684 5.004 4.320 0.000 0.000 0.273 739 A C -1.051 176.657 177.584 0.206 0.000 1.091 739 A CA -0.055 52.040 52.037 0.096 0.000 0.817 739 A CB 0.081 19.083 19.000 0.003 0.000 1.069 739 A HN 0.762 nan 8.150 nan 0.000 0.492 740 Y N -1.017 119.291 120.300 0.013 0.000 2.620 740 Y HA 0.483 5.033 4.550 0.000 0.000 0.331 740 Y C -0.914 174.996 175.900 0.018 0.000 1.173 740 Y CA -1.414 56.700 58.100 0.023 0.000 1.076 740 Y CB 0.829 39.304 38.460 0.026 0.000 1.336 740 Y HN 0.546 nan 8.280 nan 0.000 0.459 741 N N 2.693 121.449 118.700 0.093 0.000 2.411 741 N HA 0.120 4.860 4.740 0.000 0.000 0.259 741 N C 0.808 176.386 175.510 0.113 0.000 1.103 741 N CA -0.144 52.914 53.050 0.013 0.000 0.954 741 N CB 0.991 39.514 38.487 0.060 0.000 1.085 741 N HN 0.983 nan 8.380 nan 0.000 0.485 742 R N 2.486 122.964 120.500 -0.037 0.000 2.236 742 R HA 0.030 4.370 4.340 0.000 0.000 0.208 742 R C 0.070 176.439 176.300 0.116 0.000 1.036 742 R CA 0.916 57.087 56.100 0.119 0.000 1.001 742 R CB 0.219 30.517 30.300 -0.004 0.000 0.896 742 R HN 0.554 nan 8.270 nan 0.000 0.464 743 E N 1.153 121.394 120.200 0.070 0.000 3.191 743 E HA 0.173 4.523 4.350 0.000 0.000 0.303 743 E C -2.102 174.539 176.600 0.069 0.000 1.197 743 E CA -1.698 54.742 56.400 0.066 0.000 0.901 743 E CB 1.326 31.055 29.700 0.048 0.000 1.446 743 E HN -0.018 nan 8.360 nan 0.000 0.385 744 P HA -0.201 nan 4.420 nan 0.000 0.217 744 P C 0.781 178.149 177.300 0.115 0.000 1.148 744 P CA 1.333 64.480 63.100 0.077 0.000 0.828 744 P CB 0.169 31.906 31.700 0.062 0.000 0.783 745 D N -1.974 118.494 120.400 0.112 0.000 2.363 745 D HA -0.070 4.571 4.640 0.000 0.000 0.226 745 D C 1.291 177.678 176.300 0.146 0.000 1.020 745 D CA 0.515 54.600 54.000 0.141 0.000 0.892 745 D CB -0.557 40.299 40.800 0.094 0.000 0.900 745 D HN 0.108 nan 8.370 nan 0.000 0.531 746 M N 0.188 119.868 119.600 0.133 0.000 2.346 746 M HA 0.156 4.636 4.480 0.000 0.000 0.280 746 M C -0.136 176.261 176.300 0.162 0.000 1.075 746 M CA -0.557 54.815 55.300 0.120 0.000 0.989 746 M CB -0.028 32.613 32.600 0.068 0.000 1.447 746 M HN 0.131 nan 8.290 nan 0.000 0.511 747 C N 0.856 120.282 119.300 0.210 0.000 2.514 747 C HA 0.151 4.611 4.460 0.000 0.000 0.392 747 C C 1.143 176.383 174.990 0.416 0.000 1.294 747 C CA -0.223 58.931 59.018 0.227 0.000 1.957 747 C CB -0.067 27.739 27.740 0.111 0.000 2.541 747 C HN 0.762 nan 8.230 nan 0.000 0.569 748 W N 2.741 124.135 121.300 0.158 0.000 3.197 748 W HA 0.247 4.907 4.660 0.000 0.000 0.274 748 W C 1.188 177.852 176.519 0.241 0.000 1.297 748 W CA 0.268 57.735 57.345 0.204 0.000 1.662 748 W CB -0.376 29.159 29.460 0.124 0.000 1.106 748 W HN 0.889 nan 8.180 nan 0.000 0.663 749 E N -0.801 119.553 120.200 0.256 0.000 2.320 749 E HA -0.302 4.048 4.350 0.000 0.000 0.234 749 E C 1.245 177.993 176.600 0.247 0.000 1.183 749 E CA 0.639 57.109 56.400 0.118 0.000 0.713 749 E CB -1.785 27.965 29.700 0.082 0.000 1.226 749 E HN 0.488 nan 8.360 nan 0.000 0.382 750 C N -2.062 117.408 119.300 0.284 0.000 2.562 750 C HA 0.093 4.553 4.460 0.000 0.000 0.266 750 C C 1.255 176.497 174.990 0.419 0.000 1.382 750 C CA 0.296 59.512 59.018 0.329 0.000 1.742 750 C CB -0.843 27.161 27.740 0.440 0.000 1.812 750 C HN 0.691 nan 8.230 nan 0.000 0.559 751 Y N 0.839 121.208 120.300 0.115 0.000 4.753 751 Y HA -0.294 4.256 4.550 0.000 0.000 0.232 751 Y C 1.899 177.848 175.900 0.081 0.000 1.029 751 Y CA 0.802 58.968 58.100 0.111 0.000 1.996 751 Y CB -2.459 36.130 38.460 0.215 0.000 1.602 751 Y HN 0.473 nan 8.280 nan 0.000 0.621 752 S N -0.607 115.197 115.700 0.175 0.000 2.356 752 S HA -0.283 4.187 4.470 0.000 0.000 0.223 752 S C 2.175 176.797 174.600 0.037 0.000 1.032 752 S CA 1.516 59.777 58.200 0.102 0.000 1.005 752 S CB -0.670 62.574 63.200 0.073 0.000 0.867 752 S HN 0.796 nan 8.310 nan 0.000 0.449 753 C N 1.061 120.361 119.300 -0.001 0.000 2.432 753 C HA 0.034 4.494 4.460 0.000 0.000 0.277 753 C C 2.406 177.365 174.990 -0.051 0.000 1.249 753 C CA 0.278 59.274 59.018 -0.037 0.000 1.725 753 C CB -1.577 26.123 27.740 -0.066 0.000 2.028 753 C HN 0.321 nan 8.230 nan 0.000 0.477 754 V N 2.186 122.058 119.914 -0.070 0.000 2.282 754 V HA -0.272 3.848 4.120 0.000 0.000 0.249 754 V C 2.895 178.966 176.094 -0.039 0.000 1.057 754 V CA 2.658 64.912 62.300 -0.077 0.000 1.032 754 V CB -0.787 30.997 31.823 -0.064 0.000 0.645 754 V HN 0.624 nan 8.190 nan 0.000 0.447 755 K N -0.643 119.758 120.400 0.001 0.000 2.097 755 K HA -0.066 4.254 4.320 0.000 0.000 0.205 755 K C 1.852 178.420 176.600 -0.053 0.000 1.050 755 K CA 1.176 57.441 56.287 -0.037 0.000 0.938 755 K CB -0.194 32.303 32.500 -0.004 0.000 0.718 755 K HN 0.316 nan 8.250 nan 0.000 0.442 756 M N 0.226 119.807 119.600 -0.031 0.000 2.561 756 M HA 0.021 4.501 4.480 0.000 0.000 0.238 756 M C 0.602 176.883 176.300 -0.032 0.000 1.131 756 M CA 0.083 55.366 55.300 -0.028 0.000 1.046 756 M CB -0.793 31.815 32.600 0.013 0.000 1.532 756 M HN 0.076 nan 8.290 nan 0.000 0.497 757 C N 5.890 125.164 119.300 -0.044 0.000 2.520 757 C HA 0.235 4.695 4.460 0.000 0.000 0.369 757 C C -0.269 174.690 174.990 -0.053 0.000 1.244 757 C CA -1.331 57.659 59.018 -0.047 0.000 1.677 757 C CB -0.160 27.544 27.740 -0.061 0.000 2.324 757 C HN 0.330 nan 8.230 nan 0.000 0.557 758 P HA -0.133 nan 4.420 nan 0.000 0.226 758 P C 0.833 178.105 177.300 -0.046 0.000 1.146 758 P CA 1.487 64.557 63.100 -0.050 0.000 0.773 758 P CB 0.138 31.811 31.700 -0.046 0.000 0.772 759 Q N -1.275 118.500 119.800 -0.043 0.000 2.319 759 Q HA 0.191 4.531 4.340 0.000 0.000 0.209 759 Q C 1.401 177.374 176.000 -0.045 0.000 0.884 759 Q CA 0.611 56.392 55.803 -0.038 0.000 0.938 759 Q CB -0.206 28.514 28.738 -0.030 0.000 1.098 759 Q HN 0.319 nan 8.270 nan 0.000 0.517 760 G N 1.462 110.228 108.800 -0.057 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 0.733 175.588 174.900 -0.075 0.000 1.036 760 G CA 0.522 45.581 45.100 -0.068 0.000 0.887 760 G HN 0.451 nan 8.290 nan 0.000 0.505 761 A N -0.919 121.856 122.820 -0.075 0.000 2.275 761 A HA 0.652 4.972 4.320 0.000 0.000 0.212 761 A C 0.983 178.482 177.584 -0.140 0.000 1.201 761 A CA 0.466 52.457 52.037 -0.077 0.000 0.843 761 A CB 0.179 19.153 19.000 -0.044 0.000 0.873 761 A HN 0.689 nan 8.150 nan 0.000 0.492 762 I N -0.266 120.194 120.570 -0.184 0.000 2.474 762 I HA 0.433 4.603 4.170 0.000 0.000 0.294 762 I C -0.809 175.072 176.117 -0.393 0.000 1.005 762 I CA -0.739 60.382 61.300 -0.299 0.000 1.113 762 I CB 1.945 39.815 38.000 -0.216 0.000 1.289 762 I HN 0.028 nan 8.210 nan 0.000 0.436 763 D N 3.841 123.815 120.400 -0.710 0.000 2.636 763 D HA 0.636 5.276 4.640 0.000 0.000 0.275 763 D C -1.526 174.379 176.300 -0.659 0.000 1.130 763 D CA -0.344 53.284 54.000 -0.620 0.000 1.031 763 D CB 2.740 43.178 40.800 -0.603 0.000 1.451 763 D HN 0.125 nan 8.370 nan 0.000 0.505 764 V N 1.613 121.345 119.914 -0.304 0.000 2.588 764 V HA 0.523 4.643 4.120 0.000 0.000 0.304 764 V C -0.249 175.925 176.094 0.134 0.000 1.042 764 V CA -0.838 61.361 62.300 -0.170 0.000 0.877 764 V CB 1.764 33.311 31.823 -0.460 0.000 0.996 764 V HN 0.428 nan 8.190 nan 0.000 0.425 765 R N 3.082 123.700 120.500 0.198 0.000 2.288 765 R HA 0.459 4.799 4.340 0.000 0.000 0.326 765 R C 0.318 176.588 176.300 -0.051 0.000 0.959 765 R CA -0.253 55.921 56.100 0.123 0.000 0.834 765 R CB 1.297 31.629 30.300 0.054 0.000 1.157 765 R HN 0.937 nan 8.270 nan 0.000 0.470 766 G N 3.681 112.455 108.800 -0.044 0.000 2.349 766 G HA2 -0.150 3.810 3.960 0.000 0.000 0.232 766 G HA3 -0.150 3.810 3.960 0.000 0.000 0.232 766 G C -0.393 174.387 174.900 -0.199 0.000 1.240 766 G CA -0.005 45.026 45.100 -0.115 0.000 0.870 766 G HN 0.559 nan 8.290 nan 0.000 0.528 767 Y N 0.669 120.815 120.300 -0.257 0.000 2.895 767 Y HA 0.012 4.562 4.550 0.000 0.000 0.334 767 Y C 1.957 177.632 175.900 -0.376 0.000 1.261 767 Y CA 0.370 58.273 58.100 -0.328 0.000 1.560 767 Y CB 0.347 38.538 38.460 -0.450 0.000 1.253 767 Y HN 0.431 nan 8.280 nan 0.000 0.582 768 V N -0.870 119.002 119.914 -0.069 0.000 2.720 768 V HA -0.231 3.889 4.120 0.000 0.000 0.256 768 V C 1.137 177.187 176.094 -0.072 0.000 1.082 768 V CA 1.961 64.220 62.300 -0.069 0.000 1.101 768 V CB -0.380 31.422 31.823 -0.034 0.000 0.693 768 V HN 0.752 nan 8.190 nan 0.000 0.479 769 D N 1.078 121.421 120.400 -0.095 0.000 2.149 769 D HA -0.174 4.466 4.640 0.000 0.000 0.198 769 D C 1.643 177.967 176.300 0.041 0.000 0.990 769 D CA 2.513 56.492 54.000 -0.035 0.000 0.839 769 D CB -0.304 40.485 40.800 -0.019 0.000 0.948 769 D HN 0.936 nan 8.370 nan 0.000 0.460 770 Y N -2.754 117.578 120.300 0.054 0.000 2.666 770 Y HA 0.508 5.058 4.550 0.000 0.000 0.260 770 Y C -0.288 175.636 175.900 0.041 0.000 1.089 770 Y CA -0.833 57.288 58.100 0.035 0.000 1.246 770 Y CB -0.140 38.331 38.460 0.018 0.000 1.353 770 Y HN -0.307 nan 8.280 nan 0.000 0.558 771 S N 4.048 119.756 115.700 0.013 0.000 2.422 771 S HA 0.518 4.988 4.470 0.000 0.000 0.308 771 S C -2.534 172.090 174.600 0.040 0.000 1.097 771 S CA -0.948 57.297 58.200 0.075 0.000 1.099 771 S CB 0.967 64.154 63.200 -0.021 0.000 0.976 771 S HN 0.096 nan 8.310 nan 0.000 0.471 772 P HA 0.271 nan 4.420 nan 0.000 0.274 772 P C -0.389 176.924 177.300 0.020 0.000 1.237 772 P CA -0.592 62.528 63.100 0.032 0.000 0.793 772 P CB 0.472 32.194 31.700 0.036 0.000 0.977 773 L N 0.640 121.869 121.223 0.011 0.000 2.473 773 L HA 0.335 4.675 4.340 0.000 0.000 0.268 773 L C 1.719 178.601 176.870 0.021 0.000 1.215 773 L CA 0.934 55.778 54.840 0.007 0.000 0.823 773 L CB -0.375 41.682 42.059 -0.003 0.000 1.099 773 L HN 0.810 nan 8.230 nan 0.000 0.483 774 G N 0.760 109.578 108.800 0.029 0.000 2.238 774 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 774 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 774 G C 0.389 175.324 174.900 0.058 0.000 0.996 774 G CA -0.315 44.812 45.100 0.045 0.000 0.632 774 G HN 1.032 nan 8.290 nan 0.000 0.503 775 G N -0.076 108.752 108.800 0.046 0.000 2.476 775 G HA2 0.875 4.835 3.960 0.000 0.000 0.286 775 G HA3 0.875 4.835 3.960 0.000 0.000 0.286 775 G C -0.164 174.790 174.900 0.090 0.000 1.177 775 G CA 0.446 45.572 45.100 0.043 0.000 0.870 775 G HN 1.737 nan 8.290 nan 0.000 0.528 776 A N -0.561 122.328 122.820 0.114 0.000 2.594 776 A HA 0.561 4.881 4.320 0.000 0.000 0.296 776 A C -1.162 176.543 177.584 0.202 0.000 1.056 776 A CA -0.515 51.623 52.037 0.169 0.000 0.693 776 A CB 1.010 20.110 19.000 0.166 0.000 1.278 776 A HN 1.089 nan 8.150 nan 0.000 0.408 777 C N 1.803 121.270 119.300 0.279 0.000 2.346 777 C HA 0.672 5.132 4.460 0.000 0.000 0.326 777 C C -0.274 175.004 174.990 0.480 0.000 1.224 777 C CA -0.534 58.688 59.018 0.340 0.000 1.408 777 C CB 0.604 28.442 27.740 0.163 0.000 2.089 777 C HN 0.666 nan 8.230 nan 0.000 0.456 778 V N 6.783 126.936 119.914 0.399 0.000 2.409 778 V HA 0.538 4.658 4.120 0.000 0.000 0.291 778 V C -2.111 173.960 176.094 -0.039 0.000 1.020 778 V CA -1.148 61.275 62.300 0.205 0.000 0.848 778 V CB 1.880 33.767 31.823 0.107 0.000 0.990 778 V HN 0.708 nan 8.190 nan 0.000 0.430 779 P HA 0.559 nan 4.420 nan 0.000 0.293 779 P C -1.167 175.839 177.300 -0.490 0.000 1.291 779 P CA -0.858 61.649 63.100 -0.987 0.000 0.867 779 P CB 1.972 32.793 31.700 -1.465 0.000 1.074 780 M N 2.134 121.458 119.600 -0.460 0.000 1.956 780 M HA 0.300 4.780 4.480 0.000 0.000 0.256 780 M C 0.068 176.226 176.300 -0.237 0.000 0.869 780 M CA -0.369 54.776 55.300 -0.258 0.000 0.886 780 M CB 1.800 34.295 32.600 -0.175 0.000 1.739 780 M HN 0.271 nan 8.290 nan 0.000 0.381 781 R N 1.044 121.416 120.500 -0.213 0.000 2.267 781 R HA 0.564 4.904 4.340 0.000 0.000 0.319 781 R C 0.351 176.595 176.300 -0.094 0.000 1.067 781 R CA 0.141 56.156 56.100 -0.142 0.000 0.936 781 R CB 0.909 31.132 30.300 -0.127 0.000 1.006 781 R HN 0.754 nan 8.270 nan 0.000 0.452 782 G N 0.579 109.354 108.800 -0.042 0.000 2.945 782 G HA2 0.068 4.028 3.960 0.000 0.000 0.156 782 G HA3 0.068 4.028 3.960 0.000 0.000 0.156 782 G C 0.583 175.496 174.900 0.022 0.000 1.375 782 G CA 0.347 45.436 45.100 -0.018 0.000 1.039 782 G HN 0.641 nan 8.290 nan 0.000 0.586 783 T N -3.209 111.408 114.554 0.106 0.000 3.038 783 T HA 0.064 4.414 4.350 0.000 0.000 0.244 783 T C 2.151 177.120 174.700 0.448 0.000 1.016 783 T CA 1.496 63.767 62.100 0.285 0.000 1.098 783 T CB -0.133 68.891 68.868 0.259 0.000 0.954 783 T HN 0.669 nan 8.240 nan 0.000 0.469 784 S N 1.227 117.067 115.700 0.234 0.000 2.512 784 S HA 0.313 4.783 4.470 0.000 0.000 0.216 784 S C -0.106 174.586 174.600 0.152 0.000 1.006 784 S CA -0.045 58.258 58.200 0.173 0.000 0.915 784 S CB -0.182 63.079 63.200 0.101 0.000 0.824 784 S HN 0.782 nan 8.310 nan 0.000 0.497 785 D N -0.266 120.220 120.400 0.144 0.000 2.643 785 D HA 0.602 5.242 4.640 0.000 0.000 0.283 785 D C -1.222 175.138 176.300 0.099 0.000 1.242 785 D CA -0.754 53.325 54.000 0.132 0.000 0.863 785 D CB 0.939 41.797 40.800 0.098 0.000 1.382 785 D HN 0.204 nan 8.370 nan 0.000 0.444 786 I N -0.446 120.180 120.570 0.095 0.000 2.619 786 I HA 0.470 4.640 4.170 0.000 0.000 0.292 786 I C -1.466 174.601 176.117 -0.083 0.000 1.100 786 I CA -1.057 60.240 61.300 -0.005 0.000 1.043 786 I CB 1.559 39.587 38.000 0.047 0.000 1.239 786 I HN 0.412 nan 8.210 nan 0.000 0.420 787 M N 6.112 125.589 119.600 -0.204 0.000 2.472 787 M HA 0.409 4.889 4.480 0.000 0.000 0.331 787 M C -1.783 174.348 176.300 -0.282 0.000 1.170 787 M CA -0.283 54.907 55.300 -0.182 0.000 1.009 787 M CB 1.827 34.351 32.600 -0.126 0.000 1.672 787 M HN 0.453 nan 8.290 nan 0.000 0.453 788 W N 0.157 121.413 121.300 -0.073 0.000 2.915 788 W HA 0.513 5.173 4.660 0.000 0.000 0.337 788 W C -0.871 175.675 176.519 0.044 0.000 1.102 788 W CA -0.394 56.964 57.345 0.021 0.000 1.224 788 W CB 2.233 31.751 29.460 0.096 0.000 1.416 788 W HN 0.354 nan 8.180 nan 0.000 0.503 789 T N 2.607 117.357 114.554 0.326 0.000 2.815 789 T HA 0.475 4.825 4.350 0.000 0.000 0.289 789 T C -1.041 173.823 174.700 0.272 0.000 1.000 789 T CA -0.551 61.669 62.100 0.199 0.000 0.958 789 T CB 1.023 69.952 68.868 0.102 0.000 0.944 789 T HN 0.092 nan 8.240 nan 0.000 0.442 790 V N 4.408 124.479 119.914 0.262 0.000 2.347 790 V HA 0.477 4.597 4.120 0.000 0.000 0.280 790 V C 0.143 176.402 176.094 0.274 0.000 1.021 790 V CA -0.802 61.672 62.300 0.290 0.000 0.847 790 V CB 1.401 33.446 31.823 0.371 0.000 0.990 790 V HN 0.687 nan 8.190 nan 0.000 0.444 791 K N 4.273 124.820 120.400 0.244 0.000 2.307 791 K HA 0.489 4.809 4.320 0.000 0.000 0.263 791 K C -1.200 175.570 176.600 0.284 0.000 0.973 791 K CA -0.602 55.828 56.287 0.239 0.000 0.846 791 K CB 0.908 33.502 32.500 0.157 0.000 1.100 791 K HN 0.506 nan 8.250 nan 0.000 0.438 792 Y N 2.185 122.522 120.300 0.062 0.000 2.314 792 Y HA 0.101 4.651 4.550 0.000 0.000 0.334 792 Y C 1.759 177.690 175.900 0.051 0.000 1.266 792 Y CA -0.484 57.651 58.100 0.058 0.000 1.391 792 Y CB 0.878 39.367 38.460 0.048 0.000 1.306 792 Y HN 0.637 nan 8.280 nan 0.000 0.558 793 R N 1.495 122.080 120.500 0.141 0.000 2.105 793 R HA -0.201 4.139 4.340 0.000 0.000 0.239 793 R C 1.003 177.371 176.300 0.114 0.000 1.135 793 R CA 2.023 58.181 56.100 0.097 0.000 0.967 793 R CB -0.376 29.959 30.300 0.058 0.000 0.861 793 R HN 0.945 nan 8.270 nan 0.000 0.442 794 N N -1.520 117.274 118.700 0.155 0.000 2.449 794 N HA 0.039 4.779 4.740 0.000 0.000 0.191 794 N C 0.765 176.330 175.510 0.091 0.000 1.161 794 N CA 0.447 53.565 53.050 0.113 0.000 0.863 794 N CB 0.691 39.246 38.487 0.114 0.000 0.980 794 N HN 0.353 nan 8.380 nan 0.000 0.458 795 G N 1.161 110.026 108.800 0.109 0.000 2.213 795 G HA2 -0.328 3.632 3.960 0.000 0.000 0.236 795 G HA3 -0.328 3.632 3.960 0.000 0.000 0.236 795 G C -0.014 174.919 174.900 0.054 0.000 0.991 795 G CA -0.043 45.101 45.100 0.074 0.000 0.629 795 G HN 0.483 nan 8.290 nan 0.000 0.517 796 K N 0.820 121.245 120.400 0.042 0.000 2.489 796 K HA 0.395 4.715 4.320 0.000 0.000 0.278 796 K C -0.376 176.210 176.600 -0.024 0.000 1.000 796 K CA 0.211 56.452 56.287 -0.077 0.000 1.012 796 K CB 0.472 32.777 32.500 -0.325 0.000 0.903 796 K HN 0.127 nan 8.250 nan 0.000 0.485 797 V N 6.871 126.753 119.914 -0.053 0.000 2.443 797 V HA 0.334 4.454 4.120 0.000 0.000 0.293 797 V C -0.326 175.722 176.094 -0.076 0.000 1.021 797 V CA -0.815 61.477 62.300 -0.014 0.000 0.848 797 V CB 1.339 33.158 31.823 -0.006 0.000 0.998 797 V HN 0.661 nan 8.190 nan 0.000 0.424 798 L N 5.497 126.686 121.223 -0.057 0.000 2.334 798 L HA 0.723 5.063 4.340 0.000 0.000 0.276 798 L C -0.048 176.637 176.870 -0.309 0.000 1.014 798 L CA -0.734 53.975 54.840 -0.219 0.000 0.815 798 L CB 1.922 43.914 42.059 -0.111 0.000 1.268 798 L HN 0.497 nan 8.230 nan 0.000 0.428 799 R N 2.459 122.605 120.500 -0.590 0.000 2.532 799 R HA 0.691 5.031 4.340 0.000 0.000 0.297 799 R C -1.564 174.303 176.300 -0.721 0.000 0.984 799 R CA -0.519 55.314 56.100 -0.445 0.000 0.884 799 R CB 2.029 32.190 30.300 -0.231 0.000 1.182 799 R HN 0.344 nan 8.270 nan 0.000 0.442 800 F N 0.714 120.621 119.950 -0.071 0.000 2.640 800 F HA 0.568 5.095 4.527 0.000 0.000 0.324 800 F C -0.110 175.445 175.800 -0.409 0.000 1.077 800 F CA -1.019 56.831 58.000 -0.250 0.000 0.965 800 F CB 2.189 40.971 39.000 -0.363 0.000 1.351 800 F HN 0.132 nan 8.300 nan 0.000 0.487 801 K N 1.620 121.785 120.400 -0.391 0.000 2.588 801 K HA 0.566 4.886 4.320 0.000 0.000 0.250 801 K C -2.211 174.216 176.600 -0.289 0.000 0.972 801 K CA -0.344 55.748 56.287 -0.323 0.000 0.821 801 K CB 1.367 33.810 32.500 -0.095 0.000 1.249 801 K HN 0.586 nan 8.250 nan 0.000 0.442 802 F N 1.698 121.762 119.950 0.190 0.000 2.563 802 F HA 0.626 5.153 4.527 0.000 0.000 0.316 802 F C 0.441 176.312 175.800 0.119 0.000 1.076 802 F CA -1.418 56.668 58.000 0.144 0.000 0.921 802 F CB 1.929 41.019 39.000 0.151 0.000 1.209 802 F HN 0.490 nan 8.300 nan 0.000 0.462 803 A N 1.841 124.835 122.820 0.291 0.000 2.407 803 A HA 0.538 4.858 4.320 0.000 0.000 0.248 803 A C 0.546 178.246 177.584 0.192 0.000 1.082 803 A CA -0.241 51.907 52.037 0.186 0.000 0.785 803 A CB 0.092 19.167 19.000 0.125 0.000 1.020 803 A HN 0.957 nan 8.150 nan 0.000 0.489 804 I N -2.410 118.262 120.570 0.171 0.000 4.730 804 I HA 0.497 4.667 4.170 0.000 0.000 0.332 804 I C 0.390 176.575 176.117 0.114 0.000 1.299 804 I CA -0.160 61.251 61.300 0.184 0.000 1.294 804 I CB 0.321 38.480 38.000 0.264 0.000 1.317 804 I HN 0.554 nan 8.210 nan 0.000 0.457 805 R N 1.122 121.657 120.500 0.058 0.000 2.579 805 R HA 0.289 4.630 4.340 0.000 0.000 0.260 805 R C -0.056 176.200 176.300 -0.074 0.000 1.103 805 R CA 0.423 56.469 56.100 -0.089 0.000 0.942 805 R CB 1.491 31.602 30.300 -0.316 0.000 1.251 805 R HN 0.186 nan 8.270 nan 0.000 0.450 806 T N -1.669 112.826 114.554 -0.099 0.000 3.069 806 T HA 0.144 4.494 4.350 0.000 0.000 0.252 806 T C 0.360 175.005 174.700 -0.091 0.000 1.053 806 T CA 0.537 62.598 62.100 -0.066 0.000 0.964 806 T CB 0.006 68.847 68.868 -0.045 0.000 1.005 806 T HN 0.598 nan 8.240 nan 0.000 0.532 807 T N -0.826 113.631 114.554 -0.161 0.000 2.906 807 T HA 0.674 5.024 4.350 0.000 0.000 0.295 807 T C -3.398 171.172 174.700 -0.217 0.000 1.075 807 T CA -2.179 59.825 62.100 -0.160 0.000 1.005 807 T CB 1.553 70.321 68.868 -0.167 0.000 1.136 807 T HN -0.203 nan 8.240 nan 0.000 0.498 808 P HA 0.193 nan 4.420 nan 0.000 0.268 808 P C -0.786 176.434 177.300 -0.133 0.000 1.205 808 P CA -0.353 62.705 63.100 -0.071 0.000 0.771 808 P CB 0.264 31.959 31.700 -0.007 0.000 0.858 809 W N 1.646 122.945 121.300 -0.003 0.000 2.210 809 W HA 0.357 5.017 4.660 0.000 0.000 0.330 809 W C 1.544 178.057 176.519 -0.009 0.000 1.334 809 W CA 1.580 58.923 57.345 -0.003 0.000 1.227 809 W CB -0.174 29.287 29.460 0.002 0.000 1.178 809 W HN 0.751 nan 8.180 nan 0.000 0.560 810 G N 1.055 109.963 108.800 0.181 0.000 2.153 810 G HA2 -0.359 3.601 3.960 0.000 0.000 0.252 810 G HA3 -0.359 3.601 3.960 0.000 0.000 0.252 810 G C 0.798 175.711 174.900 0.022 0.000 0.994 810 G CA 0.553 45.714 45.100 0.102 0.000 0.698 810 G HN 0.826 nan 8.290 nan 0.000 0.521 811 S N -1.049 114.636 115.700 -0.025 0.000 2.540 811 S HA 0.483 4.953 4.470 0.000 0.000 0.218 811 S C 0.897 175.449 174.600 -0.080 0.000 0.977 811 S CA -0.226 57.944 58.200 -0.050 0.000 0.918 811 S CB 0.301 63.466 63.200 -0.059 0.000 0.806 811 S HN 0.480 nan 8.310 nan 0.000 0.496 812 I N 2.442 122.957 120.570 -0.093 0.000 2.618 812 I HA 0.090 4.260 4.170 0.000 0.000 0.284 812 I C 0.246 176.277 176.117 -0.144 0.000 1.146 812 I CA 0.326 61.552 61.300 -0.123 0.000 1.425 812 I CB 0.638 38.561 38.000 -0.127 0.000 1.383 812 I HN 0.254 nan 8.210 nan 0.000 0.562 813 Q N 8.572 128.267 119.800 -0.175 0.000 2.508 813 Q HA 0.222 4.562 4.340 0.000 0.000 0.247 813 Q C -1.477 174.320 176.000 -0.339 0.000 1.047 813 Q CA -1.713 53.963 55.803 -0.212 0.000 0.783 813 Q CB 1.333 29.976 28.738 -0.158 0.000 1.172 813 Q HN 0.475 nan 8.270 nan 0.000 0.515 814 P HA -0.225 nan 4.420 nan 0.000 0.219 814 P C 0.151 176.882 177.300 -0.948 0.000 1.158 814 P CA 1.734 64.358 63.100 -0.793 0.000 0.895 814 P CB 0.119 31.116 31.700 -1.172 0.000 0.792 815 F N -0.891 118.812 119.950 -0.412 0.000 2.791 815 F HA 0.292 4.819 4.527 0.000 0.000 0.308 815 F C 0.876 176.209 175.800 -0.779 0.000 1.138 815 F CA -0.990 56.526 58.000 -0.806 0.000 1.294 815 F CB -0.060 38.807 39.000 -0.221 0.000 0.975 815 F HN -0.150 nan 8.300 nan 0.000 0.512 816 E N 1.336 121.248 120.200 -0.480 0.000 2.694 816 E HA 0.152 4.502 4.350 0.000 0.000 0.250 816 E C 1.398 177.905 176.600 -0.155 0.000 0.963 816 E CA 1.116 57.369 56.400 -0.245 0.000 0.949 816 E CB 0.295 29.881 29.700 -0.189 0.000 0.911 816 E HN 0.669 nan 8.360 nan 0.000 0.500 817 G N 4.117 112.924 108.800 0.012 0.000 2.212 817 G HA2 -0.290 3.670 3.960 0.000 0.000 0.266 817 G HA3 -0.290 3.670 3.960 0.000 0.000 0.266 817 G C 0.003 175.090 174.900 0.312 0.000 0.978 817 G CA 0.143 45.323 45.100 0.134 0.000 0.632 817 G HN 0.481 nan 8.290 nan 0.000 0.537 818 F N 2.767 122.764 119.950 0.078 0.000 2.459 818 F HA 0.461 4.988 4.527 0.000 0.000 0.346 818 F C -0.479 175.338 175.800 0.029 0.000 1.128 818 F CA -2.603 55.434 58.000 0.061 0.000 1.268 818 F CB 0.032 39.088 39.000 0.093 0.000 1.161 818 F HN 0.002 nan 8.300 nan 0.000 0.583 819 P HA 0.143 nan 4.420 nan 0.000 0.276 819 P C -0.483 176.848 177.300 0.052 0.000 1.261 819 P CA -0.465 62.681 63.100 0.076 0.000 0.800 819 P CB 0.955 32.667 31.700 0.020 0.000 1.066 820 E N 1.345 121.559 120.200 0.023 0.000 2.383 820 E HA 0.179 4.529 4.350 0.000 0.000 0.264 820 E C -1.645 174.935 176.600 -0.035 0.000 1.050 820 E CA -1.208 55.190 56.400 -0.004 0.000 0.896 820 E CB -0.381 29.317 29.700 -0.002 0.000 0.982 820 E HN 0.424 nan 8.360 nan 0.000 0.424 821 P HA 0.116 nan 4.420 nan 0.000 0.274 821 P C -0.544 176.723 177.300 -0.055 0.000 1.231 821 P CA -0.256 62.798 63.100 -0.076 0.000 0.790 821 P CB 0.768 32.408 31.700 -0.101 0.000 0.951 822 T N -2.772 111.748 114.554 -0.056 0.000 2.903 822 T HA 0.276 4.626 4.350 0.000 0.000 0.299 822 T C 0.931 175.603 174.700 -0.046 0.000 1.093 822 T CA -0.759 61.315 62.100 -0.044 0.000 1.002 822 T CB 1.726 70.570 68.868 -0.040 0.000 1.127 822 T HN 0.347 nan 8.240 nan 0.000 0.488 823 E N 0.291 120.469 120.200 -0.037 0.000 2.130 823 E HA -0.224 4.126 4.350 0.000 0.000 0.196 823 E C 1.627 178.204 176.600 -0.039 0.000 0.998 823 E CA 1.492 57.871 56.400 -0.035 0.000 0.806 823 E CB 0.018 29.701 29.700 -0.027 0.000 0.738 823 E HN 0.794 nan 8.360 nan 0.000 0.459 824 E N 0.876 121.052 120.200 -0.040 0.000 2.047 824 E HA -0.130 4.220 4.350 0.000 0.000 0.191 824 E C 1.875 178.441 176.600 -0.057 0.000 0.987 824 E CA 1.403 57.777 56.400 -0.044 0.000 0.799 824 E CB -0.245 29.431 29.700 -0.040 0.000 0.752 824 E HN 0.218 nan 8.360 nan 0.000 0.449 825 A N 0.497 123.279 122.820 -0.064 0.000 1.972 825 A HA -0.121 4.199 4.320 0.000 0.000 0.219 825 A C 2.149 179.682 177.584 -0.085 0.000 1.169 825 A CA 1.374 53.361 52.037 -0.084 0.000 0.635 825 A CB -0.762 18.185 19.000 -0.089 0.000 0.810 825 A HN 0.396 nan 8.150 nan 0.000 0.446 826 L N -0.295 120.886 121.223 -0.069 0.000 2.187 826 L HA -0.122 4.218 4.340 0.000 0.000 0.213 826 L C 1.804 178.638 176.870 -0.059 0.000 1.100 826 L CA 2.049 56.852 54.840 -0.062 0.000 0.765 826 L CB -0.375 41.655 42.059 -0.048 0.000 0.904 826 L HN 0.337 nan 8.230 nan 0.000 0.437 827 K N -0.624 119.741 120.400 -0.059 0.000 2.444 827 K HA 0.101 4.421 4.320 0.000 0.000 0.193 827 K C 0.993 177.551 176.600 -0.071 0.000 1.024 827 K CA 0.477 56.731 56.287 -0.055 0.000 1.077 827 K CB 0.024 32.497 32.500 -0.045 0.000 0.833 827 K HN 0.549 nan 8.250 nan 0.000 0.517 828 S N 0.179 115.821 115.700 -0.097 0.000 2.694 828 S HA 0.188 4.658 4.470 0.000 0.000 0.278 828 S C 0.832 175.338 174.600 -0.156 0.000 1.152 828 S CA -0.722 57.396 58.200 -0.137 0.000 1.010 828 S CB 0.995 64.087 63.200 -0.180 0.000 1.104 828 S HN -0.046 nan 8.310 nan 0.000 0.547 829 E N -0.091 119.967 120.200 -0.237 0.000 2.474 829 E HA 0.267 4.617 4.350 0.000 0.000 0.194 829 E C 0.042 176.454 176.600 -0.314 0.000 1.041 829 E CA -0.019 56.248 56.400 -0.221 0.000 0.874 829 E CB -0.290 29.300 29.700 -0.184 0.000 0.914 829 E HN 0.528 nan 8.360 nan 0.000 0.498 830 L N 1.735 122.709 121.223 -0.416 0.000 2.416 830 L HA 0.140 4.481 4.340 0.000 0.000 0.272 830 L C 0.653 177.422 176.870 -0.168 0.000 1.161 830 L CA 0.002 54.629 54.840 -0.355 0.000 0.845 830 L CB 0.295 42.147 42.059 -0.346 0.000 1.119 830 L HN -0.148 nan 8.230 nan 0.000 0.464 831 L N 2.232 123.398 121.223 -0.094 0.000 2.416 831 L HA 0.551 4.891 4.340 0.000 0.000 0.263 831 L C 0.713 177.507 176.870 -0.126 0.000 1.065 831 L CA -0.886 53.917 54.840 -0.062 0.000 0.798 831 L CB 1.082 43.146 42.059 0.009 0.000 1.267 831 L HN 0.691 nan 8.230 nan 0.000 0.467 832 A N 0.388 123.143 122.820 -0.108 0.000 2.567 832 A HA 0.349 4.669 4.320 0.000 0.000 0.240 832 A C 1.180 178.416 177.584 -0.579 0.000 1.053 832 A CA 0.791 52.695 52.037 -0.220 0.000 0.755 832 A CB -0.683 18.357 19.000 0.065 0.000 0.978 832 A HN 1.128 nan 8.150 nan 0.000 0.507 833 G N 1.685 109.801 108.800 -1.139 0.000 2.205 833 G HA2 -0.232 3.729 3.960 0.000 0.000 0.261 833 G HA3 -0.232 3.729 3.960 0.000 0.000 0.261 833 G C 0.108 174.715 174.900 -0.487 0.000 0.980 833 G CA 0.641 44.909 45.100 -1.387 0.000 0.632 833 G HN 0.904 nan 8.290 nan 0.000 0.533 834 E N 1.019 121.045 120.200 -0.291 0.000 2.349 834 E HA 0.354 4.704 4.350 0.000 0.000 0.262 834 E C -1.505 175.040 176.600 -0.091 0.000 1.088 834 E CA -1.317 55.022 56.400 -0.102 0.000 0.899 834 E CB 1.451 31.149 29.700 -0.003 0.000 1.044 834 E HN 0.181 nan 8.360 nan 0.000 0.420 835 P HA 0.040 nan 4.420 nan 0.000 0.255 835 P C 0.142 177.468 177.300 0.043 0.000 1.248 835 P CA 0.390 63.550 63.100 0.100 0.000 0.807 835 P CB 0.480 32.294 31.700 0.191 0.000 1.150 836 E N 1.419 121.617 120.200 -0.003 0.000 2.049 836 E HA -0.191 4.159 4.350 0.000 0.000 0.198 836 E C 2.072 178.686 176.600 0.022 0.000 1.007 836 E CA 1.669 58.073 56.400 0.006 0.000 0.809 836 E CB -1.190 28.508 29.700 -0.003 0.000 0.749 836 E HN 0.414 nan 8.360 nan 0.000 0.450 837 I N -1.280 119.299 120.570 0.014 0.000 2.700 837 I HA -0.159 4.011 4.170 0.000 0.000 0.261 837 I C 1.869 178.012 176.117 0.044 0.000 1.219 837 I CA 1.186 62.518 61.300 0.053 0.000 1.463 837 I CB -0.393 37.654 38.000 0.078 0.000 1.092 837 I HN 0.018 nan 8.210 nan 0.000 0.452 838 I N 1.887 122.477 120.570 0.033 0.000 2.676 838 I HA -0.006 4.164 4.170 0.000 0.000 0.259 838 I C 2.058 178.182 176.117 0.011 0.000 1.194 838 I CA 1.167 62.480 61.300 0.020 0.000 1.473 838 I CB -0.608 37.400 38.000 0.013 0.000 1.096 838 I HN 0.600 nan 8.210 nan 0.000 0.443 839 G N 1.233 110.043 108.800 0.018 0.000 2.199 839 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 839 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 839 G C 0.533 175.437 174.900 0.006 0.000 0.982 839 G CA 0.411 45.519 45.100 0.013 0.000 0.632 839 G HN 0.441 nan 8.290 nan 0.000 0.529 840 T N -0.858 113.697 114.554 0.002 0.000 2.847 840 T HA 0.588 4.938 4.350 0.000 0.000 0.279 840 T C 1.685 176.390 174.700 0.008 0.000 0.984 840 T CA 0.741 62.839 62.100 -0.004 0.000 0.988 840 T CB 1.538 70.392 68.868 -0.024 0.000 1.040 840 T HN 1.057 nan 8.240 nan 0.000 0.528 841 S N -0.664 115.040 115.700 0.006 0.000 2.555 841 S HA 0.105 4.575 4.470 0.000 0.000 0.230 841 S C 0.399 175.013 174.600 0.023 0.000 0.978 841 S CA 0.157 58.365 58.200 0.012 0.000 0.934 841 S CB -0.912 62.292 63.200 0.007 0.000 0.766 841 S HN 0.993 nan 8.310 nan 0.000 0.533 842 E N -1.092 119.127 120.200 0.032 0.000 2.429 842 E HA 0.367 4.717 4.350 0.000 0.000 0.277 842 E C -1.282 175.379 176.600 0.102 0.000 1.130 842 E CA -1.159 55.280 56.400 0.066 0.000 0.875 842 E CB -0.306 29.429 29.700 0.058 0.000 1.443 842 E HN -0.028 nan 8.360 nan 0.000 0.444 843 F N 2.106 122.044 119.950 -0.020 0.000 2.578 843 F HA 0.264 4.791 4.527 0.000 0.000 0.381 843 F C -2.048 173.742 175.800 -0.016 0.000 1.069 843 F CA -1.588 56.399 58.000 -0.021 0.000 1.231 843 F CB 0.385 39.371 39.000 -0.024 0.000 1.086 843 F HN 0.234 nan 8.300 nan 0.000 0.564 844 P HA -0.038 nan 4.420 nan 0.000 0.261 844 P C -1.062 176.006 177.300 -0.387 0.000 1.183 844 P CA 0.339 63.186 63.100 -0.422 0.000 0.761 844 P CB 0.387 31.819 31.700 -0.446 0.000 0.785 845 Q N 1.651 121.350 119.800 -0.169 0.000 2.245 845 Q HA 0.509 4.849 4.340 0.000 0.000 0.256 845 Q C -0.697 175.254 176.000 -0.081 0.000 0.942 845 Q CA -0.644 55.108 55.803 -0.086 0.000 0.896 845 Q CB 2.515 31.238 28.738 -0.026 0.000 1.272 845 Q HN 0.203 nan 8.270 nan 0.000 0.442 846 V N 2.641 122.522 119.914 -0.055 0.000 2.531 846 V HA 0.292 4.412 4.120 0.000 0.000 0.301 846 V C -0.679 175.402 176.094 -0.020 0.000 1.034 846 V CA -0.803 61.471 62.300 -0.044 0.000 0.865 846 V CB 1.543 33.338 31.823 -0.047 0.000 0.995 846 V HN 0.634 nan 8.190 nan 0.000 0.424 847 K N 5.679 126.068 120.400 -0.018 0.000 2.436 847 K HA 0.193 4.513 4.320 0.000 0.000 0.282 847 K C -0.214 176.382 176.600 -0.007 0.000 1.044 847 K CA 0.141 56.422 56.287 -0.010 0.000 1.028 847 K CB 0.515 33.009 32.500 -0.011 0.000 0.919 847 K HN 0.555 nan 8.250 nan 0.000 0.474 848 K N 2.601 123.000 120.400 -0.002 0.000 2.218 848 K HA 0.044 4.364 4.320 0.000 0.000 0.276 848 K C -0.071 176.529 176.600 -0.001 0.000 1.022 848 K CA -0.507 55.780 56.287 0.000 0.000 0.946 848 K CB 0.791 33.293 32.500 0.004 0.000 1.000 848 K HN 0.267 nan 8.250 nan 0.000 0.468 849 K N 2.272 122.671 120.400 -0.001 0.000 2.472 849 K HA 0.009 4.329 4.320 0.000 0.000 0.280 849 K C -0.290 176.310 176.600 -0.001 0.000 1.028 849 K CA 0.141 56.428 56.287 -0.002 0.000 1.045 849 K CB 0.381 32.880 32.500 -0.001 0.000 0.902 849 K HN 0.603 nan 8.250 nan 0.000 0.478 850 A N 0.000 122.819 122.820 -0.001 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 -0.001 0.000 0.836 850 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 850 A HN 0.000 nan 8.150 nan 0.000 0.486