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 3b95_1_B DATA FIRST_RESID 743 DATA SEQUENCE RSPLHAAAEA GHVDICHMLV QAGANIDTCS EDQRTPLMEA AENNHLEAVK DATA SEQUENCE YLIKAGALVD PKDAEGSTCL HLAAKKGHYE VVQYLLSNGQ MDVNCQDDGG DATA SEQUENCE WTPMIWATEY KHVDLVKLLL SKGSDINIRD NEENICLHWA AFSGCVDIAE DATA SEQUENCE ILLAAKCDLH AVNIHGDSPL HIAARENRYD CVVLFLSRDS DVTLKNKEGE DATA SEQUENCE TPLQCASLNS QVWSALQMSK ALQDS 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 743 R HA 0.000 nan 4.340 nan 0.000 0.208 743 R C 0.000 176.259 176.300 -0.069 0.000 0.893 743 R CA 0.000 55.995 56.100 -0.174 0.000 0.921 743 R CB 0.000 30.239 30.300 -0.101 0.000 0.687 744 S N 3.358 119.041 115.700 -0.029 0.000 2.652 744 S HA 0.460 4.916 4.470 -0.023 0.000 0.270 744 S C -1.954 172.713 174.600 0.112 0.000 1.243 744 S CA -1.144 57.102 58.200 0.077 0.000 0.999 744 S CB 1.697 64.988 63.200 0.152 0.000 0.973 744 S HN 0.392 nan 8.310 nan 0.000 0.544 745 P HA -0.031 nan 4.420 nan 0.000 0.217 745 P C 1.627 178.978 177.300 0.086 0.000 1.150 745 P CA 0.615 63.757 63.100 0.071 0.000 0.832 745 P CB 0.024 31.753 31.700 0.048 0.000 0.787 746 L N -1.631 119.648 121.223 0.093 0.000 2.042 746 L HA -0.267 4.060 4.340 -0.023 0.000 0.210 746 L C 2.314 179.214 176.870 0.049 0.000 1.076 746 L CA 1.852 56.731 54.840 0.066 0.000 0.749 746 L CB -0.560 41.531 42.059 0.053 0.000 0.893 746 L HN 0.104 nan 8.230 nan 0.000 0.432 747 H N -0.977 118.110 119.070 0.027 0.000 2.321 747 H HA -0.124 4.418 4.556 -0.023 0.000 0.300 747 H C 2.201 177.541 175.328 0.019 0.000 1.087 747 H CA 1.644 57.706 56.048 0.023 0.000 1.319 747 H CB -0.144 29.628 29.762 0.016 0.000 1.379 747 H HN 0.442 nan 8.280 nan 0.000 0.501 748 A N 0.514 123.423 122.820 0.150 0.000 1.933 748 A HA -0.127 4.179 4.320 -0.023 0.000 0.218 748 A C 2.479 180.085 177.584 0.037 0.000 1.175 748 A CA 1.670 53.755 52.037 0.081 0.000 0.628 748 A CB -0.981 18.060 19.000 0.069 0.000 0.814 748 A HN 0.488 nan 8.150 nan 0.000 0.444 749 A N -0.445 122.399 122.820 0.041 0.000 1.929 749 A HA 0.299 4.605 4.320 -0.023 0.000 0.216 749 A C 2.443 180.010 177.584 -0.029 0.000 1.176 749 A CA 1.676 53.723 52.037 0.018 0.000 0.628 749 A CB -0.807 18.223 19.000 0.050 0.000 0.816 749 A HN 0.954 nan 8.150 nan 0.000 0.444 750 A N -0.262 122.559 122.820 0.002 0.000 1.929 750 A HA -0.128 4.179 4.320 -0.023 0.000 0.216 750 A C 2.011 179.634 177.584 0.065 0.000 1.176 750 A CA 1.631 53.678 52.037 0.017 0.000 0.628 750 A CB -0.474 18.517 19.000 -0.014 0.000 0.816 750 A HN 0.644 nan 8.150 nan 0.000 0.444 751 E N -0.025 120.205 120.200 0.050 0.000 2.077 751 E HA -0.117 4.220 4.350 -0.023 0.000 0.193 751 E C 1.801 178.475 176.600 0.123 0.000 0.989 751 E CA 1.027 57.477 56.400 0.083 0.000 0.800 751 E CB -0.196 29.538 29.700 0.056 0.000 0.746 751 E HN 0.517 nan 8.360 nan 0.000 0.452 752 A N -0.097 122.669 122.820 -0.090 0.000 2.238 752 A HA 0.245 4.551 4.320 -0.023 0.000 0.208 752 A C 1.631 178.717 177.584 -0.830 0.000 1.177 752 A CA 0.861 52.676 52.037 -0.369 0.000 0.804 752 A CB -0.361 18.270 19.000 -0.615 0.000 0.823 752 A HN 0.460 nan 8.150 nan 0.000 0.482 753 G N -0.490 107.928 108.800 -0.638 0.000 2.179 753 G HA2 -0.266 3.681 3.960 -0.023 0.000 0.257 753 G HA3 -0.266 3.681 3.960 -0.023 0.000 0.257 753 G C -0.037 174.635 174.900 -0.380 0.000 1.010 753 G CA 0.422 45.064 45.100 -0.763 0.000 0.736 753 G HN 0.669 nan 8.290 nan 0.000 0.513 754 H N 0.392 119.339 119.070 -0.204 0.000 3.109 754 H HA 0.348 4.891 4.556 -0.022 0.000 0.266 754 H C 1.898 177.145 175.328 -0.135 0.000 1.334 754 H CA 0.070 56.028 56.048 -0.151 0.000 1.456 754 H CB 0.501 30.200 29.762 -0.106 0.000 1.587 754 H HN 0.086 nan 8.280 nan 0.000 0.500 755 V N 2.199 122.084 119.914 -0.049 0.000 2.282 755 V HA -0.313 3.793 4.120 -0.023 0.000 0.249 755 V C 2.271 178.223 176.094 -0.236 0.000 1.057 755 V CA 2.229 64.428 62.300 -0.167 0.000 1.032 755 V CB -0.164 31.546 31.823 -0.188 0.000 0.645 755 V HN 0.600 nan 8.190 nan 0.000 0.447 756 D N 0.295 120.608 120.400 -0.144 0.000 2.103 756 D HA -0.200 4.426 4.640 -0.023 0.000 0.190 756 D C 1.945 178.207 176.300 -0.064 0.000 0.997 756 D CA 1.972 55.909 54.000 -0.106 0.000 0.833 756 D CB -0.267 40.482 40.800 -0.084 0.000 0.961 756 D HN 0.446 nan 8.370 nan 0.000 0.447 757 I N -0.033 120.513 120.570 -0.041 0.000 2.163 757 I HA -0.348 3.808 4.170 -0.023 0.000 0.243 757 I C 2.701 178.807 176.117 -0.019 0.000 1.085 757 I CA 0.767 62.057 61.300 -0.017 0.000 1.347 757 I CB -0.475 37.541 38.000 0.026 0.000 1.044 757 I HN 0.228 nan 8.210 nan 0.000 0.408 758 C N 0.016 119.300 119.300 -0.026 0.000 2.393 758 C HA -0.265 4.181 4.460 -0.023 0.000 0.276 758 C C 2.847 177.853 174.990 0.028 0.000 1.215 758 C CA 1.409 60.439 59.018 0.019 0.000 1.743 758 C CB -1.516 26.250 27.740 0.043 0.000 2.044 758 C HN 0.553 nan 8.230 nan 0.000 0.464 759 H N -0.031 118.853 119.070 -0.309 0.000 2.289 759 H HA -0.173 4.369 4.556 -0.023 0.000 0.296 759 H C 2.216 177.533 175.328 -0.019 0.000 1.091 759 H CA 1.943 57.853 56.048 -0.231 0.000 1.274 759 H CB -0.299 29.168 29.762 -0.491 0.000 1.364 759 H HN 0.264 nan 8.280 nan 0.000 0.490 760 M N 0.615 120.092 119.600 -0.205 0.000 2.149 760 M HA -0.160 4.306 4.480 -0.023 0.000 0.261 760 M C 2.709 178.931 176.300 -0.130 0.000 1.064 760 M CA 0.970 56.152 55.300 -0.197 0.000 1.102 760 M CB -0.928 31.625 32.600 -0.079 0.000 1.369 760 M HN 0.337 nan 8.290 nan 0.000 0.408 761 L N -1.194 119.991 121.223 -0.062 0.000 2.044 761 L HA -0.141 4.186 4.340 -0.023 0.000 0.205 761 L C 2.475 179.335 176.870 -0.017 0.000 1.075 761 L CA 0.597 55.424 54.840 -0.022 0.000 0.747 761 L CB -0.716 41.351 42.059 0.013 0.000 0.903 761 L HN 0.029 nan 8.230 nan 0.000 0.435 762 V N -0.388 119.533 119.914 0.011 0.000 2.392 762 V HA -0.323 3.784 4.120 -0.023 0.000 0.249 762 V C 2.472 178.551 176.094 -0.024 0.000 1.059 762 V CA 1.724 64.044 62.300 0.034 0.000 1.051 762 V CB -0.456 31.450 31.823 0.139 0.000 0.658 762 V HN 0.427 nan 8.190 nan 0.000 0.455 763 Q N 0.083 119.814 119.800 -0.114 0.000 2.123 763 Q HA 0.009 4.336 4.340 -0.023 0.000 0.199 763 Q C 2.113 178.070 176.000 -0.073 0.000 0.966 763 Q CA 1.654 57.377 55.803 -0.133 0.000 0.845 763 Q CB -0.567 28.002 28.738 -0.282 0.000 0.907 763 Q HN 0.628 nan 8.270 nan 0.000 0.439 764 A N -1.326 121.455 122.820 -0.065 0.000 2.239 764 A HA 0.294 4.600 4.320 -0.023 0.000 0.209 764 A C 1.466 179.038 177.584 -0.019 0.000 1.171 764 A CA 1.155 53.170 52.037 -0.036 0.000 0.768 764 A CB -0.541 18.441 19.000 -0.031 0.000 0.790 764 A HN 0.537 nan 8.150 nan 0.000 0.478 765 G N -2.383 106.408 108.800 -0.015 0.000 2.201 765 G HA2 0.150 4.097 3.960 -0.023 0.000 0.212 765 G HA3 0.150 4.097 3.960 -0.023 0.000 0.212 765 G C 0.533 175.436 174.900 0.005 0.000 0.994 765 G CA 0.156 45.254 45.100 -0.004 0.000 0.644 765 G HN 1.607 nan 8.290 nan 0.000 0.508 766 A N 0.274 123.099 122.820 0.008 0.000 2.586 766 A HA 0.395 4.701 4.320 -0.023 0.000 0.231 766 A C 0.699 178.296 177.584 0.022 0.000 1.055 766 A CA 0.820 52.869 52.037 0.020 0.000 0.756 766 A CB 0.124 19.141 19.000 0.027 0.000 0.988 766 A HN 0.686 nan 8.150 nan 0.000 0.509 767 N N 1.768 120.485 118.700 0.027 0.000 2.430 767 N HA 0.094 4.820 4.740 -0.023 0.000 0.265 767 N C 0.791 176.315 175.510 0.024 0.000 1.100 767 N CA -0.100 52.964 53.050 0.024 0.000 0.961 767 N CB 0.781 39.285 38.487 0.028 0.000 1.075 767 N HN 0.649 nan 8.380 nan 0.000 0.478 768 I N 2.369 122.946 120.570 0.012 0.000 2.493 768 I HA -0.157 3.999 4.170 -0.023 0.000 0.254 768 I C 0.368 176.478 176.117 -0.011 0.000 1.160 768 I CA 1.025 62.325 61.300 -0.001 0.000 1.445 768 I CB 0.277 38.269 38.000 -0.013 0.000 1.086 768 I HN 0.460 nan 8.210 nan 0.000 0.433 769 D N 0.302 120.704 120.400 0.002 0.000 2.388 769 D HA 0.037 4.663 4.640 -0.023 0.000 0.221 769 D C 0.570 176.890 176.300 0.034 0.000 1.133 769 D CA 0.174 54.178 54.000 0.007 0.000 0.831 769 D CB -0.024 40.779 40.800 0.006 0.000 0.962 769 D HN 0.104 nan 8.370 nan 0.000 0.502 770 T N 0.545 115.133 114.554 0.057 0.000 2.867 770 T HA 0.044 4.381 4.350 -0.023 0.000 0.297 770 T C 0.291 175.109 174.700 0.197 0.000 0.989 770 T CA 0.033 62.198 62.100 0.109 0.000 1.159 770 T CB 0.066 69.012 68.868 0.131 0.000 0.928 770 T HN 0.063 nan 8.240 nan 0.000 0.538 771 C N 4.990 124.370 119.300 0.133 0.000 2.370 771 C HA 0.711 5.157 4.460 -0.023 0.000 0.354 771 C C 1.081 176.099 174.990 0.046 0.000 1.218 771 C CA -0.793 58.301 59.018 0.128 0.000 2.154 771 C CB 0.730 28.507 27.740 0.063 0.000 2.391 771 C HN 1.083 nan 8.230 nan 0.000 0.540 772 S N 1.407 117.093 115.700 -0.023 0.000 2.707 772 S HA 0.522 4.978 4.470 -0.023 0.000 0.276 772 S C 1.107 175.669 174.600 -0.063 0.000 1.179 772 S CA 0.323 58.424 58.200 -0.164 0.000 0.992 772 S CB 0.777 63.800 63.200 -0.294 0.000 1.030 772 S HN 0.901 nan 8.310 nan 0.000 0.554 773 E N 0.856 121.017 120.200 -0.066 0.000 2.114 773 E HA -0.233 4.103 4.350 -0.023 0.000 0.199 773 E C 1.165 177.755 176.600 -0.018 0.000 1.008 773 E CA 1.845 58.225 56.400 -0.033 0.000 0.810 773 E CB -1.463 28.218 29.700 -0.032 0.000 0.739 773 E HN 0.893 nan 8.360 nan 0.000 0.456 774 D N -0.659 119.729 120.400 -0.020 0.000 2.332 774 D HA -0.047 4.579 4.640 -0.023 0.000 0.244 774 D C 0.317 176.622 176.300 0.008 0.000 1.136 774 D CA 0.700 54.698 54.000 -0.004 0.000 0.884 774 D CB 0.346 41.143 40.800 -0.004 0.000 0.906 774 D HN 0.337 nan 8.370 nan 0.000 0.520 775 Q N -0.839 118.968 119.800 0.011 0.000 2.324 775 Q HA -0.198 4.128 4.340 -0.023 0.000 0.200 775 Q C -0.234 175.794 176.000 0.046 0.000 0.645 775 Q CA 0.795 56.612 55.803 0.024 0.000 1.377 775 Q CB -1.565 27.182 28.738 0.015 0.000 1.486 775 Q HN 0.541 nan 8.270 nan 0.000 0.796 776 R N 1.013 121.556 120.500 0.072 0.000 2.490 776 R HA 0.437 4.763 4.340 -0.023 0.000 0.278 776 R C 0.741 177.181 176.300 0.233 0.000 1.069 776 R CA 0.581 56.752 56.100 0.118 0.000 1.080 776 R CB 0.738 31.109 30.300 0.117 0.000 1.030 776 R HN 0.198 nan 8.270 nan 0.000 0.491 777 T N -0.651 113.965 114.554 0.104 0.000 2.944 777 T HA 0.284 4.621 4.350 -0.023 0.000 0.284 777 T C -2.031 172.532 174.700 -0.228 0.000 1.010 777 T CA -2.090 60.008 62.100 -0.003 0.000 1.025 777 T CB 1.794 70.650 68.868 -0.020 0.000 1.079 777 T HN 0.211 nan 8.240 nan 0.000 0.516 778 P HA -0.049 nan 4.420 nan 0.000 0.215 778 P C 1.720 178.923 177.300 -0.160 0.000 1.153 778 P CA 0.259 63.098 63.100 -0.435 0.000 0.853 778 P CB -0.054 31.459 31.700 -0.313 0.000 0.788 779 L N -1.246 119.921 121.223 -0.095 0.000 2.081 779 L HA -0.186 4.140 4.340 -0.023 0.000 0.212 779 L C 2.183 179.041 176.870 -0.021 0.000 1.080 779 L CA 2.009 56.829 54.840 -0.033 0.000 0.754 779 L CB -1.125 40.924 42.059 -0.016 0.000 0.893 779 L HN -0.057 nan 8.230 nan 0.000 0.433 780 M N -1.412 118.170 119.600 -0.030 0.000 2.175 780 M HA -0.132 4.335 4.480 -0.023 0.000 0.264 780 M C 2.015 178.304 176.300 -0.018 0.000 1.063 780 M CA 1.155 56.443 55.300 -0.020 0.000 1.119 780 M CB -0.367 32.226 32.600 -0.012 0.000 1.377 780 M HN 0.148 nan 8.290 nan 0.000 0.415 781 E N 0.629 120.819 120.200 -0.017 0.000 2.110 781 E HA -0.142 4.194 4.350 -0.023 0.000 0.193 781 E C 2.104 178.706 176.600 0.003 0.000 0.988 781 E CA 1.571 57.973 56.400 0.004 0.000 0.804 781 E CB -0.392 29.317 29.700 0.015 0.000 0.745 781 E HN 0.515 nan 8.360 nan 0.000 0.458 782 A N 1.302 124.128 122.820 0.011 0.000 1.872 782 A HA 0.021 4.327 4.320 -0.023 0.000 0.214 782 A C 2.412 179.989 177.584 -0.012 0.000 1.187 782 A CA 1.917 53.979 52.037 0.042 0.000 0.614 782 A CB -0.611 18.423 19.000 0.056 0.000 0.826 782 A HN 0.264 nan 8.150 nan 0.000 0.442 783 A N -0.392 122.428 122.820 0.000 0.000 1.898 783 A HA -0.156 4.150 4.320 -0.023 0.000 0.216 783 A C 2.002 179.608 177.584 0.037 0.000 1.181 783 A CA 1.815 53.861 52.037 0.016 0.000 0.620 783 A CB -0.549 18.462 19.000 0.017 0.000 0.819 783 A HN 0.643 nan 8.150 nan 0.000 0.442 784 E N 0.237 120.430 120.200 -0.011 0.000 2.153 784 E HA -0.125 4.211 4.350 -0.023 0.000 0.194 784 E C 0.854 177.473 176.600 0.032 0.000 0.988 784 E CA 1.120 57.507 56.400 -0.021 0.000 0.811 784 E CB -0.181 29.476 29.700 -0.071 0.000 0.746 784 E HN 0.755 nan 8.360 nan 0.000 0.466 785 N N 0.784 119.419 118.700 -0.107 0.000 2.327 785 N HA 0.006 4.732 4.740 -0.023 0.000 0.231 785 N C -0.289 174.827 175.510 -0.656 0.000 1.130 785 N CA -0.171 52.694 53.050 -0.309 0.000 0.845 785 N CB 0.303 38.543 38.487 -0.411 0.000 1.073 785 N HN 0.080 nan 8.380 nan 0.000 0.496 786 N N 1.649 120.052 118.700 -0.495 0.000 2.708 786 N HA -0.200 4.527 4.740 -0.023 0.000 0.249 786 N C -1.194 174.091 175.510 -0.376 0.000 1.097 786 N CA 0.740 53.378 53.050 -0.686 0.000 0.710 786 N CB -1.350 36.492 38.487 -1.076 0.000 1.032 786 N HN 0.431 nan 8.380 nan 0.000 0.551 787 H N 0.459 119.453 119.070 -0.127 0.000 2.588 787 H HA 0.138 4.681 4.556 -0.022 0.000 0.223 787 H C 1.501 176.781 175.328 -0.080 0.000 1.804 787 H CA -0.478 55.512 56.048 -0.096 0.000 1.269 787 H CB 0.015 29.729 29.762 -0.079 0.000 1.670 787 H HN 0.202 nan 8.280 nan 0.000 0.539 788 L N 1.326 122.553 121.223 0.007 0.000 2.051 788 L HA -0.221 4.105 4.340 -0.023 0.000 0.214 788 L C 2.095 178.917 176.870 -0.080 0.000 1.076 788 L CA 1.872 56.682 54.840 -0.049 0.000 0.758 788 L CB -0.101 41.923 42.059 -0.057 0.000 0.890 788 L HN 0.267 nan 8.230 nan 0.000 0.433 789 E N -0.291 119.884 120.200 -0.041 0.000 2.077 789 E HA -0.139 4.197 4.350 -0.023 0.000 0.193 789 E C 2.151 178.746 176.600 -0.008 0.000 0.989 789 E CA 1.563 57.934 56.400 -0.048 0.000 0.800 789 E CB -0.463 29.213 29.700 -0.040 0.000 0.746 789 E HN 0.620 nan 8.360 nan 0.000 0.452 790 A N -0.336 122.499 122.820 0.025 0.000 1.968 790 A HA -0.054 4.253 4.320 -0.023 0.000 0.217 790 A C 2.458 180.098 177.584 0.094 0.000 1.169 790 A CA 1.094 53.182 52.037 0.085 0.000 0.638 790 A CB -0.423 18.613 19.000 0.059 0.000 0.812 790 A HN 0.171 nan 8.150 nan 0.000 0.446 791 V N 0.173 120.105 119.914 0.030 0.000 2.343 791 V HA -0.260 3.846 4.120 -0.023 0.000 0.247 791 V C 2.467 178.529 176.094 -0.053 0.000 1.051 791 V CA 2.358 64.662 62.300 0.007 0.000 1.036 791 V CB -0.531 31.292 31.823 0.001 0.000 0.654 791 V HN 0.545 nan 8.190 nan 0.000 0.451 792 K N -1.252 119.030 120.400 -0.197 0.000 2.097 792 K HA -0.201 4.105 4.320 -0.023 0.000 0.206 792 K C 2.135 178.690 176.600 -0.075 0.000 1.049 792 K CA 1.814 57.910 56.287 -0.319 0.000 0.933 792 K CB -0.318 31.916 32.500 -0.443 0.000 0.717 792 K HN 0.582 nan 8.250 nan 0.000 0.442 793 Y N 1.773 122.022 120.300 -0.085 0.000 2.089 793 Y HA -0.207 4.330 4.550 -0.023 0.000 0.282 793 Y C 1.760 177.662 175.900 0.003 0.000 1.139 793 Y CA 1.462 59.542 58.100 -0.034 0.000 1.123 793 Y CB -0.456 37.990 38.460 -0.023 0.000 0.980 793 Y HN -0.106 nan 8.280 nan 0.000 0.493 794 L N -0.077 121.024 121.223 -0.203 0.000 2.079 794 L HA -0.262 4.064 4.340 -0.023 0.000 0.210 794 L C 2.523 179.272 176.870 -0.202 0.000 1.081 794 L CA 1.547 56.235 54.840 -0.252 0.000 0.752 794 L CB -0.653 41.389 42.059 -0.029 0.000 0.896 794 L HN 0.330 nan 8.230 nan 0.000 0.433 795 I N 0.392 120.910 120.570 -0.087 0.000 2.315 795 I HA -0.266 3.890 4.170 -0.023 0.000 0.248 795 I C 3.105 179.191 176.117 -0.052 0.000 1.117 795 I CA 1.500 62.793 61.300 -0.013 0.000 1.404 795 I CB -0.487 37.597 38.000 0.142 0.000 1.071 795 I HN 0.254 nan 8.210 nan 0.000 0.419 796 K N 0.905 121.243 120.400 -0.103 0.000 2.217 796 K HA 0.133 4.440 4.320 -0.023 0.000 0.202 796 K C 2.033 178.528 176.600 -0.176 0.000 1.051 796 K CA 1.156 57.385 56.287 -0.097 0.000 0.952 796 K CB -0.901 31.556 32.500 -0.072 0.000 0.736 796 K HN 0.452 nan 8.250 nan 0.000 0.453 797 A N -0.560 122.051 122.820 -0.348 0.000 2.235 797 A HA 0.440 4.746 4.320 -0.023 0.000 0.208 797 A C 1.894 179.381 177.584 -0.161 0.000 1.172 797 A CA 1.139 52.980 52.037 -0.328 0.000 0.786 797 A CB -0.548 18.087 19.000 -0.609 0.000 0.804 797 A HN 1.565 nan 8.150 nan 0.000 0.479 798 G N -2.149 106.579 108.800 -0.120 0.000 2.134 798 G HA2 0.160 4.107 3.960 -0.023 0.000 0.209 798 G HA3 0.160 4.107 3.960 -0.023 0.000 0.209 798 G C 0.335 175.203 174.900 -0.053 0.000 0.993 798 G CA 0.125 45.185 45.100 -0.066 0.000 0.669 798 G HN 1.512 nan 8.290 nan 0.000 0.519 799 A N 0.064 122.846 122.820 -0.064 0.000 2.462 799 A HA 0.634 4.941 4.320 -0.023 0.000 0.243 799 A C 0.885 178.456 177.584 -0.022 0.000 1.076 799 A CA 0.062 52.075 52.037 -0.041 0.000 0.773 799 A CB 0.301 19.276 19.000 -0.042 0.000 1.010 799 A HN 0.947 nan 8.150 nan 0.000 0.493 800 L N 2.920 124.134 121.223 -0.014 0.000 2.410 800 L HA 0.098 4.424 4.340 -0.023 0.000 0.273 800 L C 1.061 177.929 176.870 -0.003 0.000 1.152 800 L CA -0.426 54.410 54.840 -0.007 0.000 0.855 800 L CB 0.899 42.957 42.059 -0.003 0.000 1.129 800 L HN 0.638 nan 8.230 nan 0.000 0.463 801 V N 0.799 120.713 119.914 -0.000 0.000 2.685 801 V HA -0.085 4.021 4.120 -0.023 0.000 0.244 801 V C 1.575 177.675 176.094 0.010 0.000 1.054 801 V CA 1.093 63.396 62.300 0.006 0.000 1.076 801 V CB -0.345 31.480 31.823 0.002 0.000 0.725 801 V HN 0.961 nan 8.190 nan 0.000 0.467 802 D N 0.358 120.764 120.400 0.009 0.000 2.340 802 D HA 0.027 4.654 4.640 -0.023 0.000 0.220 802 D C -1.375 174.937 176.300 0.020 0.000 1.039 802 D CA -0.566 53.445 54.000 0.019 0.000 0.866 802 D CB -1.270 39.540 40.800 0.016 0.000 0.913 802 D HN 0.372 nan 8.370 nan 0.000 0.523 803 P HA 0.095 nan 4.420 nan 0.000 0.271 803 P C -0.200 177.106 177.300 0.011 0.000 1.233 803 P CA -0.007 63.100 63.100 0.012 0.000 0.789 803 P CB 1.096 32.802 31.700 0.011 0.000 0.951 804 K N 0.392 120.795 120.400 0.005 0.000 2.281 804 K HA 0.340 4.646 4.320 -0.023 0.000 0.242 804 K C 0.035 176.631 176.600 -0.008 0.000 0.971 804 K CA -0.837 55.446 56.287 -0.007 0.000 0.834 804 K CB 1.061 33.551 32.500 -0.017 0.000 1.181 804 K HN 0.348 nan 8.250 nan 0.000 0.435 805 D N 0.393 120.779 120.400 -0.023 0.000 2.273 805 D HA 0.045 4.671 4.640 -0.023 0.000 0.247 805 D C 0.632 176.928 176.300 -0.006 0.000 1.313 805 D CA 0.276 54.265 54.000 -0.019 0.000 0.974 805 D CB 0.580 41.354 40.800 -0.043 0.000 1.157 805 D HN 0.586 nan 8.370 nan 0.000 0.533 806 A N -0.277 122.546 122.820 0.004 0.000 2.308 806 A HA 0.074 4.380 4.320 -0.023 0.000 0.217 806 A C 0.910 178.506 177.584 0.019 0.000 1.216 806 A CA 0.321 52.364 52.037 0.011 0.000 0.864 806 A CB -0.059 18.950 19.000 0.015 0.000 0.902 806 A HN 0.521 nan 8.150 nan 0.000 0.499 807 E N -1.153 119.061 120.200 0.023 0.000 2.624 807 E HA 0.319 4.655 4.350 -0.023 0.000 0.210 807 E C 0.823 177.437 176.600 0.024 0.000 0.997 807 E CA 0.135 56.567 56.400 0.053 0.000 0.999 807 E CB 0.389 30.161 29.700 0.120 0.000 1.040 807 E HN 0.591 nan 8.360 nan 0.000 0.469 808 G N 1.602 110.389 108.800 -0.022 0.000 2.159 808 G HA2 -0.279 3.668 3.960 -0.023 0.000 0.256 808 G HA3 -0.279 3.668 3.960 -0.023 0.000 0.256 808 G C 0.353 175.156 174.900 -0.161 0.000 0.977 808 G CA 0.352 45.413 45.100 -0.064 0.000 0.652 808 G HN 0.248 nan 8.290 nan 0.000 0.531 809 S N 1.028 116.626 115.700 -0.170 0.000 2.545 809 S HA 0.627 5.083 4.470 -0.023 0.000 0.275 809 S C 0.806 175.329 174.600 -0.128 0.000 1.299 809 S CA 0.365 58.382 58.200 -0.305 0.000 1.048 809 S CB 1.290 64.338 63.200 -0.252 0.000 0.938 809 S HN 1.044 nan 8.310 nan 0.000 0.496 810 T N -0.960 113.600 114.554 0.010 0.000 2.897 810 T HA 0.220 4.556 4.350 -0.023 0.000 0.278 810 T C 1.832 176.570 174.700 0.063 0.000 0.981 810 T CA -0.530 61.626 62.100 0.093 0.000 0.973 810 T CB 0.355 69.331 68.868 0.181 0.000 1.092 810 T HN 0.765 nan 8.240 nan 0.000 0.543 811 C N 0.671 119.988 119.300 0.027 0.000 2.411 811 C HA -0.015 4.431 4.460 -0.023 0.000 0.279 811 C C 2.479 177.464 174.990 -0.009 0.000 1.288 811 C CA 0.482 59.499 59.018 -0.002 0.000 1.764 811 C CB -2.130 25.614 27.740 0.006 0.000 1.974 811 C HN 0.819 nan 8.230 nan 0.000 0.498 812 L N 1.187 122.415 121.223 0.007 0.000 2.012 812 L HA -0.150 4.177 4.340 -0.023 0.000 0.210 812 L C 2.930 179.742 176.870 -0.097 0.000 1.073 812 L CA 2.064 56.877 54.840 -0.047 0.000 0.748 812 L CB -1.207 40.809 42.059 -0.072 0.000 0.891 812 L HN 0.429 nan 8.230 nan 0.000 0.431 813 H N -0.660 118.343 119.070 -0.113 0.000 2.319 813 H HA -0.145 4.397 4.556 -0.023 0.000 0.299 813 H C 2.287 177.379 175.328 -0.395 0.000 1.092 813 H CA 2.164 58.076 56.048 -0.226 0.000 1.302 813 H CB -0.224 29.372 29.762 -0.277 0.000 1.373 813 H HN 0.352 nan 8.280 nan 0.000 0.497 814 L N 0.346 121.443 121.223 -0.210 0.000 2.046 814 L HA -0.155 4.171 4.340 -0.023 0.000 0.208 814 L C 2.980 179.693 176.870 -0.261 0.000 1.077 814 L CA 1.052 55.715 54.840 -0.294 0.000 0.747 814 L CB -0.461 41.480 42.059 -0.197 0.000 0.896 814 L HN 0.211 nan 8.230 nan 0.000 0.432 815 A N -0.031 122.690 122.820 -0.166 0.000 1.873 815 A HA -0.139 4.167 4.320 -0.023 0.000 0.215 815 A C 2.558 180.017 177.584 -0.209 0.000 1.186 815 A CA 1.682 53.631 52.037 -0.147 0.000 0.616 815 A CB -0.819 18.159 19.000 -0.036 0.000 0.823 815 A HN 0.376 nan 8.150 nan 0.000 0.442 816 A N -0.033 122.705 122.820 -0.137 0.000 1.902 816 A HA -0.199 4.107 4.320 -0.023 0.000 0.217 816 A C 2.140 179.726 177.584 0.004 0.000 1.181 816 A CA 2.100 54.105 52.037 -0.052 0.000 0.623 816 A CB -0.505 18.497 19.000 0.004 0.000 0.818 816 A HN 0.583 nan 8.150 nan 0.000 0.443 817 K N -0.528 119.815 120.400 -0.095 0.000 2.063 817 K HA -0.177 4.129 4.320 -0.023 0.000 0.208 817 K C 1.439 177.910 176.600 -0.214 0.000 1.048 817 K CA 1.551 57.781 56.287 -0.095 0.000 0.928 817 K CB -0.053 32.200 32.500 -0.411 0.000 0.713 817 K HN 0.205 nan 8.250 nan 0.000 0.442 818 K N -0.723 119.428 120.400 -0.415 0.000 2.418 818 K HA 0.041 4.347 4.320 -0.023 0.000 0.195 818 K C 0.963 177.084 176.600 -0.798 0.000 1.035 818 K CA 0.930 56.853 56.287 -0.607 0.000 1.003 818 K CB 0.467 32.344 32.500 -1.037 0.000 0.793 818 K HN 0.501 nan 8.250 nan 0.000 0.494 819 G N 2.398 110.744 108.800 -0.758 0.000 2.137 819 G HA2 -0.200 3.747 3.960 -0.023 0.000 0.237 819 G HA3 -0.200 3.747 3.960 -0.023 0.000 0.237 819 G C -0.484 174.255 174.900 -0.269 0.000 1.002 819 G CA -0.167 44.398 45.100 -0.891 0.000 0.702 819 G HN 0.345 nan 8.290 nan 0.000 0.515 820 H N -0.258 118.708 119.070 -0.174 0.000 3.092 820 H HA 0.269 4.812 4.556 -0.022 0.000 0.263 820 H C 1.210 176.538 175.328 0.001 0.000 1.611 820 H CA -0.527 55.476 56.048 -0.076 0.000 1.457 820 H CB -0.462 29.247 29.762 -0.088 0.000 1.731 820 H HN 0.478 nan 8.280 nan 0.000 0.532 821 Y N 2.733 123.060 120.300 0.045 0.000 2.030 821 Y HA -0.337 4.199 4.550 -0.023 0.000 0.272 821 Y C 2.002 177.927 175.900 0.042 0.000 1.185 821 Y CA 2.089 60.208 58.100 0.032 0.000 1.120 821 Y CB 0.383 38.857 38.460 0.023 0.000 0.955 821 Y HN 0.511 nan 8.280 nan 0.000 0.495 822 E N -0.995 119.369 120.200 0.274 0.000 2.110 822 E HA -0.181 4.155 4.350 -0.023 0.000 0.193 822 E C 2.270 178.937 176.600 0.112 0.000 0.988 822 E CA 1.507 58.016 56.400 0.182 0.000 0.804 822 E CB -0.280 29.501 29.700 0.135 0.000 0.745 822 E HN 0.389 nan 8.360 nan 0.000 0.458 823 V N 1.122 121.092 119.914 0.093 0.000 2.307 823 V HA -0.191 3.915 4.120 -0.023 0.000 0.245 823 V C 2.444 178.587 176.094 0.083 0.000 1.045 823 V CA 1.159 63.516 62.300 0.095 0.000 1.024 823 V CB -0.311 31.562 31.823 0.083 0.000 0.651 823 V HN 0.087 nan 8.190 nan 0.000 0.449 824 V N -0.268 119.656 119.914 0.017 0.000 2.490 824 V HA -0.320 3.786 4.120 -0.023 0.000 0.250 824 V C 2.381 178.428 176.094 -0.080 0.000 1.061 824 V CA 2.245 64.515 62.300 -0.049 0.000 1.064 824 V CB -0.616 31.144 31.823 -0.105 0.000 0.670 824 V HN 0.606 nan 8.190 nan 0.000 0.461 825 Q N -0.937 118.806 119.800 -0.094 0.000 2.079 825 Q HA -0.246 4.080 4.340 -0.023 0.000 0.200 825 Q C 2.249 178.243 176.000 -0.010 0.000 0.974 825 Q CA 2.051 57.800 55.803 -0.091 0.000 0.840 825 Q CB -0.245 28.445 28.738 -0.079 0.000 0.898 825 Q HN 0.746 nan 8.270 nan 0.000 0.430 826 Y N 0.655 120.934 120.300 -0.036 0.000 2.224 826 Y HA -0.172 4.365 4.550 -0.022 0.000 0.289 826 Y C 1.635 177.520 175.900 -0.025 0.000 1.146 826 Y CA 1.438 59.527 58.100 -0.019 0.000 1.182 826 Y CB -0.070 38.387 38.460 -0.005 0.000 0.983 826 Y HN 0.104 nan 8.280 nan 0.000 0.524 827 L N -0.420 120.763 121.223 -0.066 0.000 2.275 827 L HA -0.149 4.177 4.340 -0.023 0.000 0.215 827 L C 1.581 178.352 176.870 -0.165 0.000 1.119 827 L CA 0.830 55.595 54.840 -0.125 0.000 0.790 827 L CB -0.268 41.779 42.059 -0.020 0.000 0.919 827 L HN 0.244 nan 8.230 nan 0.000 0.443 828 L N -0.932 120.205 121.223 -0.143 0.000 2.700 828 L HA 0.078 4.404 4.340 -0.023 0.000 0.234 828 L C 2.086 178.878 176.870 -0.129 0.000 1.156 828 L CA 0.039 54.805 54.840 -0.123 0.000 0.946 828 L CB 0.086 42.085 42.059 -0.100 0.000 1.216 828 L HN 0.210 nan 8.230 nan 0.000 0.493 829 S N -2.313 113.277 115.700 -0.184 0.000 2.501 829 S HA -0.054 4.402 4.470 -0.023 0.000 0.220 829 S C 1.438 175.951 174.600 -0.144 0.000 0.997 829 S CA 0.559 58.667 58.200 -0.153 0.000 0.919 829 S CB -0.151 62.944 63.200 -0.176 0.000 0.778 829 S HN 0.436 nan 8.310 nan 0.000 0.523 830 N N 1.111 119.708 118.700 -0.173 0.000 2.207 830 N HA 0.247 4.973 4.740 -0.023 0.000 0.182 830 N C 1.359 176.819 175.510 -0.082 0.000 1.020 830 N CA 1.317 54.289 53.050 -0.129 0.000 0.858 830 N CB -0.090 38.312 38.487 -0.142 0.000 0.991 830 N HN 0.590 nan 8.380 nan 0.000 0.427 831 G N -0.631 108.123 108.800 -0.076 0.000 2.213 831 G HA2 -0.285 3.661 3.960 -0.023 0.000 0.226 831 G HA3 -0.285 3.661 3.960 -0.023 0.000 0.226 831 G C 0.869 175.742 174.900 -0.045 0.000 0.992 831 G CA 0.432 45.501 45.100 -0.052 0.000 0.632 831 G HN 0.359 nan 8.290 nan 0.000 0.511 832 Q N -0.383 119.385 119.800 -0.053 0.000 2.062 832 Q HA 0.255 4.581 4.340 -0.023 0.000 0.196 832 Q C 1.627 177.606 176.000 -0.036 0.000 0.967 832 Q CA 0.654 56.432 55.803 -0.042 0.000 0.832 832 Q CB 0.004 28.715 28.738 -0.045 0.000 0.899 832 Q HN 0.471 nan 8.270 nan 0.000 0.442 833 M N 1.452 121.024 119.600 -0.047 0.000 2.245 833 M HA 0.035 4.501 4.480 -0.023 0.000 0.330 833 M C -0.308 175.974 176.300 -0.029 0.000 1.098 833 M CA 0.230 55.508 55.300 -0.036 0.000 1.172 833 M CB 0.125 32.694 32.600 -0.050 0.000 1.467 833 M HN -0.034 nan 8.290 nan 0.000 0.454 834 D N 1.133 121.524 120.400 -0.016 0.000 2.441 834 D HA 0.340 4.966 4.640 -0.023 0.000 0.231 834 D C 0.884 177.174 176.300 -0.017 0.000 1.073 834 D CA -0.553 53.442 54.000 -0.009 0.000 0.850 834 D CB 0.924 41.728 40.800 0.008 0.000 1.062 834 D HN 0.334 nan 8.370 nan 0.000 0.524 835 V N 2.519 122.416 119.914 -0.028 0.000 2.688 835 V HA -0.149 3.957 4.120 -0.023 0.000 0.256 835 V C 1.333 177.411 176.094 -0.026 0.000 1.084 835 V CA 1.192 63.468 62.300 -0.041 0.000 1.103 835 V CB -0.638 31.167 31.823 -0.031 0.000 0.688 835 V HN 0.516 nan 8.190 nan 0.000 0.480 836 N N -0.565 118.138 118.700 0.005 0.000 2.336 836 N HA 0.086 4.813 4.740 -0.023 0.000 0.189 836 N C 0.688 176.239 175.510 0.068 0.000 1.113 836 N CA 0.379 53.450 53.050 0.034 0.000 0.858 836 N CB 0.013 38.520 38.487 0.035 0.000 0.970 836 N HN 0.555 nan 8.380 nan 0.000 0.471 837 C N 2.833 122.178 119.300 0.075 0.000 2.419 837 C HA -0.044 4.402 4.460 -0.023 0.000 0.398 837 C C 0.590 175.758 174.990 0.296 0.000 1.498 837 C CA -0.033 59.081 59.018 0.162 0.000 1.494 837 C CB -1.249 26.611 27.740 0.200 0.000 2.485 837 C HN 0.351 nan 8.230 nan 0.000 0.608 838 Q N 4.244 124.175 119.800 0.217 0.000 2.230 838 Q HA 0.374 4.701 4.340 -0.023 0.000 0.253 838 Q C 0.011 176.089 176.000 0.130 0.000 0.919 838 Q CA -0.503 55.434 55.803 0.224 0.000 0.908 838 Q CB 1.543 30.336 28.738 0.091 0.000 1.245 838 Q HN 0.838 nan 8.270 nan 0.000 0.437 839 D N 0.538 120.997 120.400 0.099 0.000 2.478 839 D HA 0.011 4.638 4.640 -0.023 0.000 0.269 839 D C 0.088 176.340 176.300 -0.080 0.000 1.232 839 D CA -0.434 53.536 54.000 -0.049 0.000 1.059 839 D CB 0.470 41.262 40.800 -0.013 0.000 1.104 839 D HN 0.283 nan 8.370 nan 0.000 0.566 840 D N -0.851 119.500 120.400 -0.081 0.000 2.265 840 D HA -0.021 4.606 4.640 -0.023 0.000 0.208 840 D C 1.848 177.968 176.300 -0.299 0.000 0.977 840 D CA 1.444 55.365 54.000 -0.132 0.000 0.871 840 D CB -0.445 40.314 40.800 -0.068 0.000 0.925 840 D HN 0.658 nan 8.370 nan 0.000 0.485 841 G N -0.959 107.502 108.800 -0.565 0.000 2.985 841 G HA2 0.280 4.227 3.960 -0.023 0.000 0.209 841 G HA3 0.280 4.227 3.960 -0.023 0.000 0.209 841 G C 1.219 175.353 174.900 -1.276 0.000 1.165 841 G CA 0.378 44.696 45.100 -1.304 0.000 0.776 841 G HN 0.411 nan 8.290 nan 0.000 0.541 842 G N -1.315 107.092 108.800 -0.655 0.000 2.143 842 G HA2 -0.234 3.712 3.960 -0.023 0.000 0.249 842 G HA3 -0.234 3.712 3.960 -0.023 0.000 0.249 842 G C 0.272 175.035 174.900 -0.228 0.000 0.981 842 G CA -0.024 44.850 45.100 -0.376 0.000 0.665 842 G HN 0.264 nan 8.290 nan 0.000 0.528 843 W N 1.664 122.978 121.300 0.024 0.000 2.316 843 W HA 0.610 5.255 4.660 -0.025 0.000 0.321 843 W C 1.023 177.670 176.519 0.214 0.000 1.203 843 W CA 0.096 57.425 57.345 -0.027 0.000 1.214 843 W CB 0.536 29.786 29.460 -0.349 0.000 1.169 843 W HN 0.346 nan 8.180 nan 0.000 0.561 844 T N -0.862 113.921 114.554 0.382 0.000 2.897 844 T HA 0.328 4.664 4.350 -0.023 0.000 0.278 844 T C -1.922 172.972 174.700 0.325 0.000 0.981 844 T CA -1.783 60.510 62.100 0.321 0.000 0.973 844 T CB 1.938 70.906 68.868 0.167 0.000 1.092 844 T HN -0.025 nan 8.240 nan 0.000 0.543 845 P HA -0.014 nan 4.420 nan 0.000 0.218 845 P C 1.777 179.173 177.300 0.161 0.000 1.149 845 P CA 0.817 63.937 63.100 0.033 0.000 0.817 845 P CB -0.033 31.555 31.700 -0.186 0.000 0.785 846 M N -1.122 118.542 119.600 0.106 0.000 2.117 846 M HA -0.134 4.332 4.480 -0.023 0.000 0.262 846 M C 1.797 178.161 176.300 0.108 0.000 1.065 846 M CA 1.878 57.242 55.300 0.107 0.000 1.114 846 M CB -0.546 32.105 32.600 0.086 0.000 1.361 846 M HN -0.182 nan 8.290 nan 0.000 0.408 847 I N -1.079 119.533 120.570 0.069 0.000 2.361 847 I HA -0.290 3.867 4.170 -0.023 0.000 0.251 847 I C 1.650 177.617 176.117 -0.251 0.000 1.133 847 I CA 1.355 62.585 61.300 -0.118 0.000 1.413 847 I CB -0.421 37.441 38.000 -0.229 0.000 1.073 847 I HN 0.495 nan 8.210 nan 0.000 0.424 848 W N 0.647 121.908 121.300 -0.066 0.000 2.409 848 W HA -0.088 4.560 4.660 -0.020 0.000 0.299 848 W C 2.787 179.367 176.519 0.102 0.000 1.203 848 W CA 1.189 58.522 57.345 -0.021 0.000 1.298 848 W CB -0.367 29.118 29.460 0.042 0.000 1.127 848 W HN 0.025 nan 8.180 nan 0.000 0.528 849 A N -0.183 122.838 122.820 0.335 0.000 1.902 849 A HA -0.201 4.105 4.320 -0.023 0.000 0.217 849 A C 1.853 179.543 177.584 0.176 0.000 1.181 849 A CA 2.403 54.618 52.037 0.297 0.000 0.623 849 A CB -1.276 17.860 19.000 0.226 0.000 0.818 849 A HN 0.236 nan 8.150 nan 0.000 0.443 850 T N -0.586 114.034 114.554 0.110 0.000 2.746 850 T HA -0.139 4.197 4.350 -0.023 0.000 0.267 850 T C 1.839 176.542 174.700 0.005 0.000 1.039 850 T CA 1.385 63.526 62.100 0.068 0.000 1.142 850 T CB -0.229 68.698 68.868 0.098 0.000 0.866 850 T HN 0.632 nan 8.240 nan 0.000 0.444 851 E N 0.023 120.162 120.200 -0.101 0.000 2.153 851 E HA -0.124 4.213 4.350 -0.023 0.000 0.194 851 E C 0.779 177.128 176.600 -0.418 0.000 0.988 851 E CA 1.001 57.235 56.400 -0.278 0.000 0.811 851 E CB -0.027 29.310 29.700 -0.604 0.000 0.746 851 E HN 0.643 nan 8.360 nan 0.000 0.466 852 Y N 0.059 120.275 120.300 -0.140 0.000 2.532 852 Y HA 0.196 4.733 4.550 -0.022 0.000 0.283 852 Y C 0.457 176.055 175.900 -0.503 0.000 1.181 852 Y CA 0.081 57.997 58.100 -0.306 0.000 1.256 852 Y CB 0.400 38.656 38.460 -0.341 0.000 1.112 852 Y HN -0.089 nan 8.280 nan 0.000 0.521 853 K N -1.050 119.241 120.400 -0.181 0.000 3.349 853 K HA -0.223 4.083 4.320 -0.023 0.000 0.310 853 K C -0.856 175.715 176.600 -0.047 0.000 1.267 853 K CA 0.624 56.852 56.287 -0.098 0.000 0.920 853 K CB -1.809 30.653 32.500 -0.063 0.000 1.240 853 K HN 0.458 nan 8.250 nan 0.000 0.453 854 H N 1.081 120.231 119.070 0.135 0.000 3.356 854 H HA 0.064 4.607 4.556 -0.023 0.000 0.260 854 H C 1.786 177.182 175.328 0.113 0.000 1.570 854 H CA 0.108 56.228 56.048 0.120 0.000 1.547 854 H CB -0.106 29.729 29.762 0.121 0.000 1.774 854 H HN -0.051 nan 8.280 nan 0.000 0.542 855 V N 2.052 122.078 119.914 0.187 0.000 2.231 855 V HA -0.292 3.815 4.120 -0.023 0.000 0.248 855 V C 1.933 178.123 176.094 0.160 0.000 1.054 855 V CA 1.947 64.332 62.300 0.142 0.000 1.015 855 V CB -0.026 31.859 31.823 0.102 0.000 0.638 855 V HN 0.607 nan 8.190 nan 0.000 0.444 856 D N -0.260 120.246 120.400 0.175 0.000 2.182 856 D HA -0.142 4.484 4.640 -0.023 0.000 0.201 856 D C 2.109 178.600 176.300 0.318 0.000 0.986 856 D CA 0.979 55.110 54.000 0.219 0.000 0.847 856 D CB -0.189 40.705 40.800 0.157 0.000 0.942 856 D HN 0.233 nan 8.370 nan 0.000 0.467 857 L N 1.163 122.559 121.223 0.287 0.000 2.017 857 L HA -0.134 4.192 4.340 -0.023 0.000 0.208 857 L C 2.425 179.365 176.870 0.116 0.000 1.073 857 L CA 1.223 56.175 54.840 0.187 0.000 0.745 857 L CB -0.955 41.213 42.059 0.181 0.000 0.894 857 L HN -0.096 nan 8.230 nan 0.000 0.432 858 V N 0.397 120.396 119.914 0.142 0.000 2.332 858 V HA -0.308 3.799 4.120 -0.023 0.000 0.248 858 V C 2.736 178.884 176.094 0.089 0.000 1.055 858 V CA 1.650 64.015 62.300 0.109 0.000 1.038 858 V CB -0.562 31.329 31.823 0.114 0.000 0.651 858 V HN 0.442 nan 8.190 nan 0.000 0.450 859 K N -0.446 120.020 120.400 0.111 0.000 2.009 859 K HA -0.200 4.107 4.320 -0.023 0.000 0.210 859 K C 2.155 178.805 176.600 0.082 0.000 1.049 859 K CA 1.613 57.961 56.287 0.102 0.000 0.929 859 K CB -0.742 31.835 32.500 0.128 0.000 0.714 859 K HN 0.341 nan 8.250 nan 0.000 0.440 860 L N 1.912 123.186 121.223 0.085 0.000 1.989 860 L HA -0.169 4.157 4.340 -0.023 0.000 0.211 860 L C 2.173 179.019 176.870 -0.040 0.000 1.071 860 L CA 1.542 56.371 54.840 -0.017 0.000 0.749 860 L CB -0.816 41.079 42.059 -0.273 0.000 0.890 860 L HN 0.128 nan 8.230 nan 0.000 0.431 861 L N -1.206 119.996 121.223 -0.034 0.000 2.081 861 L HA -0.285 4.042 4.340 -0.023 0.000 0.212 861 L C 2.640 179.510 176.870 0.000 0.000 1.080 861 L CA 1.407 56.233 54.840 -0.024 0.000 0.754 861 L CB -0.555 41.503 42.059 -0.002 0.000 0.893 861 L HN 0.380 nan 8.230 nan 0.000 0.433 862 L N -0.497 120.739 121.223 0.022 0.000 1.989 862 L HA -0.250 4.076 4.340 -0.023 0.000 0.211 862 L C 2.912 179.793 176.870 0.019 0.000 1.071 862 L CA 1.916 56.773 54.840 0.028 0.000 0.749 862 L CB -0.628 41.456 42.059 0.041 0.000 0.890 862 L HN 0.449 nan 8.230 nan 0.000 0.431 863 S N -0.799 114.912 115.700 0.020 0.000 2.420 863 S HA -0.183 4.274 4.470 -0.023 0.000 0.237 863 S C 1.638 176.239 174.600 0.002 0.000 1.023 863 S CA 0.952 59.161 58.200 0.015 0.000 0.991 863 S CB -0.301 62.912 63.200 0.023 0.000 0.792 863 S HN 0.260 nan 8.310 nan 0.000 0.488 864 K N 1.353 121.746 120.400 -0.011 0.000 2.589 864 K HA 0.235 4.541 4.320 -0.023 0.000 0.204 864 K C 1.169 177.760 176.600 -0.015 0.000 1.029 864 K CA 0.537 56.811 56.287 -0.022 0.000 1.177 864 K CB -0.554 31.920 32.500 -0.043 0.000 0.902 864 K HN 0.664 nan 8.250 nan 0.000 0.501 865 G N 1.216 110.014 108.800 -0.003 0.000 2.137 865 G HA2 -0.253 3.694 3.960 -0.023 0.000 0.237 865 G HA3 -0.253 3.694 3.960 -0.023 0.000 0.237 865 G C 0.113 175.017 174.900 0.007 0.000 1.002 865 G CA 0.427 45.528 45.100 0.002 0.000 0.702 865 G HN 0.305 nan 8.290 nan 0.000 0.515 866 S N 0.086 115.792 115.700 0.010 0.000 2.533 866 S HA 0.375 4.831 4.470 -0.023 0.000 0.282 866 S C 0.198 174.815 174.600 0.029 0.000 1.304 866 S CA 0.001 58.212 58.200 0.019 0.000 1.063 866 S CB 0.776 63.990 63.200 0.024 0.000 0.881 866 S HN 0.369 nan 8.310 nan 0.000 0.493 867 D N 3.790 124.210 120.400 0.034 0.000 2.316 867 D HA 0.138 4.765 4.640 -0.023 0.000 0.245 867 D C 1.494 177.824 176.300 0.050 0.000 1.171 867 D CA -0.544 53.478 54.000 0.037 0.000 0.856 867 D CB 0.565 41.386 40.800 0.035 0.000 1.090 867 D HN 0.644 nan 8.370 nan 0.000 0.476 868 I N 1.019 121.618 120.570 0.047 0.000 3.111 868 I HA -0.040 4.117 4.170 -0.023 0.000 0.272 868 I C 0.771 176.925 176.117 0.061 0.000 1.268 868 I CA 0.263 61.597 61.300 0.057 0.000 1.467 868 I CB -0.093 37.935 38.000 0.047 0.000 1.087 868 I HN 0.099 nan 8.210 nan 0.000 0.467 869 N N 1.529 120.260 118.700 0.052 0.000 2.373 869 N HA 0.165 4.891 4.740 -0.023 0.000 0.181 869 N C 0.755 176.301 175.510 0.060 0.000 1.082 869 N CA 0.164 53.245 53.050 0.051 0.000 0.885 869 N CB 0.432 38.940 38.487 0.036 0.000 0.977 869 N HN 0.259 nan 8.380 nan 0.000 0.462 870 I N 2.540 123.150 120.570 0.066 0.000 2.845 870 I HA -0.094 4.062 4.170 -0.023 0.000 0.296 870 I C 0.840 177.009 176.117 0.088 0.000 1.216 870 I CA 0.550 61.891 61.300 0.068 0.000 1.438 870 I CB 0.098 38.144 38.000 0.076 0.000 1.342 870 I HN -0.140 nan 8.210 nan 0.000 0.577 871 R N 4.942 125.480 120.500 0.063 0.000 2.460 871 R HA 0.269 4.595 4.340 -0.023 0.000 0.303 871 R C -0.089 176.240 176.300 0.047 0.000 0.968 871 R CA -0.759 55.377 56.100 0.061 0.000 0.889 871 R CB 1.514 31.824 30.300 0.017 0.000 1.123 871 R HN 0.594 nan 8.270 nan 0.000 0.455 872 D N 1.052 121.501 120.400 0.082 0.000 2.403 872 D HA -0.002 4.624 4.640 -0.023 0.000 0.278 872 D C 0.509 176.754 176.300 -0.091 0.000 1.230 872 D CA -0.351 53.646 54.000 -0.005 0.000 1.062 872 D CB 0.331 41.203 40.800 0.121 0.000 1.119 872 D HN 0.164 nan 8.370 nan 0.000 0.557 873 N N -0.703 117.880 118.700 -0.195 0.000 2.396 873 N HA -0.090 4.637 4.740 -0.023 0.000 0.180 873 N C 0.966 176.402 175.510 -0.123 0.000 1.028 873 N CA 0.462 53.413 53.050 -0.166 0.000 0.893 873 N CB -0.102 38.252 38.487 -0.222 0.000 0.967 873 N HN 0.549 nan 8.380 nan 0.000 0.440 874 E N 0.652 120.799 120.200 -0.088 0.000 2.489 874 E HA -0.008 4.329 4.350 -0.023 0.000 0.193 874 E C -0.458 176.030 176.600 -0.187 0.000 1.057 874 E CA -0.005 56.315 56.400 -0.134 0.000 0.866 874 E CB 0.237 29.900 29.700 -0.063 0.000 0.916 874 E HN 0.069 nan 8.360 nan 0.000 0.500 875 E N 0.416 120.542 120.200 -0.124 0.000 2.868 875 E HA -0.186 4.151 4.350 -0.023 0.000 0.278 875 E C -0.701 175.802 176.600 -0.160 0.000 1.009 875 E CA 0.376 56.703 56.400 -0.122 0.000 0.856 875 E CB -1.945 27.666 29.700 -0.147 0.000 1.428 875 E HN 0.319 nan 8.360 nan 0.000 0.423 876 N N 0.587 119.209 118.700 -0.130 0.000 2.530 876 N HA 0.425 5.151 4.740 -0.023 0.000 0.277 876 N C 0.980 176.584 175.510 0.156 0.000 1.168 876 N CA -0.065 52.876 53.050 -0.183 0.000 0.979 876 N CB 1.127 39.539 38.487 -0.124 0.000 1.141 876 N HN 0.252 nan 8.380 nan 0.000 0.459 877 I N -2.380 118.430 120.570 0.400 0.000 3.205 877 I HA 0.336 4.492 4.170 -0.023 0.000 0.310 877 I C 1.677 178.000 176.117 0.344 0.000 1.089 877 I CA -0.983 60.496 61.300 0.299 0.000 1.023 877 I CB 0.905 39.024 38.000 0.199 0.000 1.269 877 I HN 0.361 nan 8.210 nan 0.000 0.512 878 C N 0.959 120.418 119.300 0.265 0.000 2.413 878 C HA -0.141 4.305 4.460 -0.023 0.000 0.277 878 C C 2.503 177.636 174.990 0.239 0.000 1.265 878 C CA 1.268 60.456 59.018 0.284 0.000 1.752 878 C CB -1.268 26.581 27.740 0.182 0.000 1.998 878 C HN 0.808 nan 8.230 nan 0.000 0.489 879 L N 0.195 121.482 121.223 0.108 0.000 2.127 879 L HA -0.132 4.194 4.340 -0.023 0.000 0.211 879 L C 2.184 179.045 176.870 -0.014 0.000 1.089 879 L CA 2.149 57.002 54.840 0.020 0.000 0.757 879 L CB -0.980 41.001 42.059 -0.130 0.000 0.899 879 L HN 0.481 nan 8.230 nan 0.000 0.434 880 H N -2.896 116.183 119.070 0.016 0.000 2.423 880 H HA -0.145 4.393 4.556 -0.029 0.000 0.297 880 H C 1.637 176.890 175.328 -0.125 0.000 1.075 880 H CA 2.376 58.356 56.048 -0.113 0.000 1.342 880 H CB -0.251 29.334 29.762 -0.295 0.000 1.395 880 H HN 0.430 nan 8.280 nan 0.000 0.530 881 W N 0.163 121.573 121.300 0.182 0.000 2.476 881 W HA 0.103 4.750 4.660 -0.021 0.000 0.281 881 W C 2.634 179.241 176.519 0.148 0.000 1.230 881 W CA 0.757 58.180 57.345 0.130 0.000 1.287 881 W CB -0.023 29.436 29.460 -0.001 0.000 1.108 881 W HN 0.125 nan 8.180 nan 0.000 0.567 882 A N 0.555 123.567 122.820 0.318 0.000 1.898 882 A HA -0.053 4.253 4.320 -0.023 0.000 0.216 882 A C 2.076 179.772 177.584 0.187 0.000 1.181 882 A CA 2.134 54.298 52.037 0.212 0.000 0.620 882 A CB -1.161 17.944 19.000 0.176 0.000 0.819 882 A HN 0.166 nan 8.150 nan 0.000 0.442 883 A N -1.320 121.643 122.820 0.238 0.000 1.930 883 A HA 0.006 4.313 4.320 -0.023 0.000 0.217 883 A C 2.021 179.707 177.584 0.171 0.000 1.175 883 A CA 1.505 53.683 52.037 0.235 0.000 0.627 883 A CB -0.666 18.556 19.000 0.370 0.000 0.815 883 A HN 0.611 nan 8.150 nan 0.000 0.443 884 F N 1.935 121.914 119.950 0.049 0.000 2.075 884 F HA -0.190 4.323 4.527 -0.024 0.000 0.297 884 F C 2.720 178.543 175.800 0.038 0.000 1.113 884 F CA 2.220 60.230 58.000 0.017 0.000 1.218 884 F CB -0.286 38.696 39.000 -0.030 0.000 0.984 884 F HN 0.296 nan 8.300 nan 0.000 0.472 885 S N -0.761 115.014 115.700 0.125 0.000 2.527 885 S HA 0.256 4.713 4.470 -0.023 0.000 0.222 885 S C 1.594 176.149 174.600 -0.074 0.000 0.985 885 S CA 0.437 58.615 58.200 -0.036 0.000 0.921 885 S CB -0.250 62.984 63.200 0.056 0.000 0.772 885 S HN 1.002 nan 8.310 nan 0.000 0.529 886 G N 0.196 108.973 108.800 -0.039 0.000 2.140 886 G HA2 -0.239 3.708 3.960 -0.023 0.000 0.211 886 G HA3 -0.239 3.708 3.960 -0.023 0.000 0.211 886 G C 0.001 174.875 174.900 -0.045 0.000 1.013 886 G CA -0.215 44.849 45.100 -0.060 0.000 0.705 886 G HN 0.790 nan 8.290 nan 0.000 0.508 887 C N 2.310 121.602 119.300 -0.014 0.000 2.168 887 C HA 0.547 4.993 4.460 -0.023 0.000 0.333 887 C C 2.346 177.323 174.990 -0.022 0.000 1.106 887 C CA -0.021 58.992 59.018 -0.009 0.000 1.574 887 C CB -0.857 26.892 27.740 0.016 0.000 2.055 887 C HN 1.098 nan 8.230 nan 0.000 0.473 888 V N 2.558 122.439 119.914 -0.056 0.000 2.759 888 V HA -0.049 4.057 4.120 -0.023 0.000 0.256 888 V C 1.816 177.891 176.094 -0.032 0.000 1.080 888 V CA 2.007 64.256 62.300 -0.084 0.000 1.101 888 V CB -0.455 31.303 31.823 -0.109 0.000 0.698 888 V HN 0.730 nan 8.190 nan 0.000 0.477 889 D N 0.942 121.339 120.400 -0.005 0.000 2.117 889 D HA -0.027 4.599 4.640 -0.023 0.000 0.198 889 D C 2.181 178.501 176.300 0.033 0.000 0.982 889 D CA 1.823 55.833 54.000 0.015 0.000 0.828 889 D CB -0.050 40.764 40.800 0.025 0.000 0.967 889 D HN 0.512 nan 8.370 nan 0.000 0.464 890 I N 1.381 121.976 120.570 0.042 0.000 2.202 890 I HA -0.211 3.945 4.170 -0.023 0.000 0.242 890 I C 2.583 178.741 176.117 0.070 0.000 1.091 890 I CA 0.827 62.165 61.300 0.064 0.000 1.368 890 I CB -0.280 37.765 38.000 0.075 0.000 1.058 890 I HN -0.099 nan 8.210 nan 0.000 0.410 891 A N 0.469 123.329 122.820 0.067 0.000 1.892 891 A HA -0.314 3.993 4.320 -0.023 0.000 0.218 891 A C 2.288 179.930 177.584 0.096 0.000 1.188 891 A CA 2.276 54.377 52.037 0.107 0.000 0.631 891 A CB -0.761 18.284 19.000 0.074 0.000 0.822 891 A HN 0.502 nan 8.150 nan 0.000 0.447 892 E N -0.371 119.860 120.200 0.051 0.000 2.051 892 E HA -0.167 4.170 4.350 -0.023 0.000 0.192 892 E C 1.933 178.560 176.600 0.046 0.000 0.991 892 E CA 1.301 57.727 56.400 0.043 0.000 0.799 892 E CB -0.229 29.483 29.700 0.019 0.000 0.748 892 E HN 0.686 nan 8.360 nan 0.000 0.449 893 I N 0.799 121.398 120.570 0.048 0.000 2.163 893 I HA -0.327 3.829 4.170 -0.023 0.000 0.243 893 I C 2.432 178.578 176.117 0.049 0.000 1.085 893 I CA 1.060 62.389 61.300 0.048 0.000 1.347 893 I CB -0.351 37.682 38.000 0.055 0.000 1.044 893 I HN 0.209 nan 8.210 nan 0.000 0.408 894 L N 0.168 121.426 121.223 0.057 0.000 2.046 894 L HA -0.233 4.093 4.340 -0.023 0.000 0.208 894 L C 2.568 179.461 176.870 0.039 0.000 1.077 894 L CA 1.302 56.173 54.840 0.053 0.000 0.747 894 L CB -0.527 41.570 42.059 0.064 0.000 0.896 894 L HN 0.271 nan 8.230 nan 0.000 0.432 895 L N -0.429 120.821 121.223 0.046 0.000 2.083 895 L HA -0.196 4.130 4.340 -0.023 0.000 0.209 895 L C 2.761 179.645 176.870 0.024 0.000 1.083 895 L CA 1.130 55.988 54.840 0.030 0.000 0.752 895 L CB -0.564 41.527 42.059 0.053 0.000 0.899 895 L HN 0.270 nan 8.230 nan 0.000 0.433 896 A N -0.373 122.465 122.820 0.030 0.000 2.121 896 A HA -0.020 4.287 4.320 -0.023 0.000 0.218 896 A C 2.147 179.745 177.584 0.024 0.000 1.154 896 A CA 1.280 53.332 52.037 0.026 0.000 0.679 896 A CB -0.446 18.571 19.000 0.028 0.000 0.795 896 A HN 0.387 nan 8.150 nan 0.000 0.458 897 A N -1.816 121.020 122.820 0.026 0.000 2.302 897 A HA 0.460 4.766 4.320 -0.023 0.000 0.219 897 A C 1.206 178.801 177.584 0.020 0.000 1.243 897 A CA 1.367 53.419 52.037 0.025 0.000 0.856 897 A CB -1.233 17.785 19.000 0.030 0.000 0.893 897 A HN 1.653 nan 8.150 nan 0.000 0.491 898 K N -1.133 119.276 120.400 0.015 0.000 3.585 898 K HA -0.105 4.201 4.320 -0.023 0.000 0.275 898 K C 0.194 176.798 176.600 0.007 0.000 1.026 898 K CA 0.867 57.160 56.287 0.010 0.000 0.800 898 K CB -3.345 29.163 32.500 0.013 0.000 1.401 898 K HN 1.980 nan 8.250 nan 0.000 0.453 899 C N 0.907 120.206 119.300 -0.002 0.000 2.454 899 C HA 0.790 5.236 4.460 -0.023 0.000 0.336 899 C C 0.083 175.050 174.990 -0.039 0.000 1.189 899 C CA -0.572 58.441 59.018 -0.009 0.000 1.877 899 C CB 1.910 29.649 27.740 -0.001 0.000 2.348 899 C HN 0.752 nan 8.230 nan 0.000 0.508 900 D N 2.867 123.244 120.400 -0.039 0.000 2.412 900 D HA -0.010 4.616 4.640 -0.023 0.000 0.257 900 D C 0.898 177.097 176.300 -0.168 0.000 1.217 900 D CA 0.218 54.183 54.000 -0.059 0.000 0.897 900 D CB 0.760 41.551 40.800 -0.015 0.000 1.132 900 D HN 0.735 nan 8.370 nan 0.000 0.493 901 L N 5.724 126.794 121.223 -0.256 0.000 2.341 901 L HA -0.058 4.268 4.340 -0.023 0.000 0.214 901 L C 0.857 177.327 176.870 -0.667 0.000 1.115 901 L CA 1.148 55.681 54.840 -0.511 0.000 0.820 901 L CB -0.324 41.408 42.059 -0.544 0.000 0.944 901 L HN 0.525 nan 8.230 nan 0.000 0.452 902 H N -0.151 118.838 119.070 -0.135 0.000 2.542 902 H HA 0.320 4.869 4.556 -0.011 0.000 0.283 902 H C 0.747 176.045 175.328 -0.051 0.000 1.059 902 H CA 0.206 56.200 56.048 -0.090 0.000 1.162 902 H CB 0.131 29.861 29.762 -0.053 0.000 1.539 902 H HN 0.236 nan 8.280 nan 0.000 0.543 903 A N 1.979 124.796 122.820 -0.005 0.000 2.511 903 A HA 0.326 4.632 4.320 -0.023 0.000 0.242 903 A C 0.797 178.491 177.584 0.183 0.000 1.069 903 A CA -0.035 52.050 52.037 0.080 0.000 0.763 903 A CB 0.068 19.127 19.000 0.099 0.000 1.001 903 A HN 0.211 nan 8.150 nan 0.000 0.498 904 V N 1.192 121.173 119.914 0.111 0.000 2.823 904 V HA 0.743 4.850 4.120 -0.023 0.000 0.312 904 V C -0.299 175.722 176.094 -0.122 0.000 1.072 904 V CA -0.864 61.456 62.300 0.034 0.000 0.937 904 V CB 1.773 33.580 31.823 -0.027 0.000 1.013 904 V HN 1.091 nan 8.190 nan 0.000 0.430 905 N N 2.668 121.198 118.700 -0.283 0.000 2.593 905 N HA 0.356 5.082 4.740 -0.023 0.000 0.304 905 N C 0.761 176.098 175.510 -0.287 0.000 1.296 905 N CA -0.654 52.187 53.050 -0.349 0.000 0.950 905 N CB 0.470 38.650 38.487 -0.511 0.000 1.127 905 N HN 0.711 nan 8.380 nan 0.000 0.587 906 I N -0.490 119.850 120.570 -0.384 0.000 3.164 906 I HA -0.170 3.986 4.170 -0.023 0.000 0.278 906 I C 0.383 176.212 176.117 -0.481 0.000 1.320 906 I CA 0.908 61.955 61.300 -0.422 0.000 1.422 906 I CB -0.268 37.459 38.000 -0.456 0.000 1.066 906 I HN 0.409 nan 8.210 nan 0.000 0.503 907 H N -1.008 117.983 119.070 -0.130 0.000 3.058 907 H HA 0.293 4.835 4.556 -0.022 0.000 0.266 907 H C 1.632 176.880 175.328 -0.134 0.000 1.135 907 H CA 0.756 56.736 56.048 -0.112 0.000 1.174 907 H CB 0.903 30.600 29.762 -0.108 0.000 1.581 907 H HN 0.341 nan 8.280 nan 0.000 0.553 908 G N 1.187 109.939 108.800 -0.079 0.000 2.253 908 G HA2 -0.265 3.681 3.960 -0.023 0.000 0.251 908 G HA3 -0.265 3.681 3.960 -0.023 0.000 0.251 908 G C 0.029 174.780 174.900 -0.250 0.000 0.998 908 G CA 0.203 45.223 45.100 -0.133 0.000 0.621 908 G HN 0.334 nan 8.290 nan 0.000 0.524 909 D N 1.746 122.014 120.400 -0.219 0.000 2.493 909 D HA 0.436 5.062 4.640 -0.023 0.000 0.240 909 D C 1.182 177.432 176.300 -0.083 0.000 1.142 909 D CA 1.131 54.972 54.000 -0.265 0.000 0.872 909 D CB 1.236 42.011 40.800 -0.041 0.000 1.173 909 D HN 0.659 nan 8.370 nan 0.000 0.467 910 S N 2.385 118.088 115.700 0.005 0.000 2.738 910 S HA 0.478 4.935 4.470 -0.023 0.000 0.284 910 S C -1.934 172.743 174.600 0.129 0.000 1.146 910 S CA -1.148 57.150 58.200 0.163 0.000 0.997 910 S CB 1.877 65.188 63.200 0.185 0.000 1.081 910 S HN 0.035 nan 8.310 nan 0.000 0.553 911 P HA -0.028 nan 4.420 nan 0.000 0.216 911 P C 1.698 179.004 177.300 0.011 0.000 1.153 911 P CA 0.461 63.389 63.100 -0.287 0.000 0.848 911 P CB -0.061 31.106 31.700 -0.888 0.000 0.787 912 L N -0.972 120.222 121.223 -0.047 0.000 2.042 912 L HA -0.223 4.103 4.340 -0.023 0.000 0.210 912 L C 2.358 179.297 176.870 0.115 0.000 1.076 912 L CA 1.985 56.922 54.840 0.162 0.000 0.749 912 L CB -1.381 40.708 42.059 0.051 0.000 0.893 912 L HN 0.129 nan 8.230 nan 0.000 0.432 913 H N -0.634 118.475 119.070 0.065 0.000 2.289 913 H HA -0.188 4.353 4.556 -0.025 0.000 0.296 913 H C 2.338 177.718 175.328 0.086 0.000 1.091 913 H CA 2.353 58.442 56.048 0.069 0.000 1.274 913 H CB -0.174 29.624 29.762 0.060 0.000 1.364 913 H HN 0.393 nan 8.280 nan 0.000 0.490 914 I N 0.660 121.375 120.570 0.242 0.000 2.226 914 I HA -0.237 3.920 4.170 -0.023 0.000 0.245 914 I C 2.949 179.153 176.117 0.145 0.000 1.100 914 I CA 0.901 62.319 61.300 0.197 0.000 1.374 914 I CB -0.348 37.782 38.000 0.217 0.000 1.057 914 I HN 0.174 nan 8.210 nan 0.000 0.413 915 A N 0.911 123.833 122.820 0.170 0.000 1.865 915 A HA -0.217 4.089 4.320 -0.023 0.000 0.217 915 A C 2.566 180.174 177.584 0.040 0.000 1.191 915 A CA 2.154 54.245 52.037 0.091 0.000 0.623 915 A CB -1.011 18.054 19.000 0.107 0.000 0.826 915 A HN 0.434 nan 8.150 nan 0.000 0.444 916 A N -0.373 122.478 122.820 0.052 0.000 1.877 916 A HA -0.187 4.119 4.320 -0.023 0.000 0.216 916 A C 2.257 179.867 177.584 0.043 0.000 1.186 916 A CA 1.956 54.014 52.037 0.036 0.000 0.620 916 A CB -0.494 18.514 19.000 0.013 0.000 0.822 916 A HN 0.570 nan 8.150 nan 0.000 0.443 917 R N -0.312 120.220 120.500 0.054 0.000 2.148 917 R HA -0.078 4.249 4.340 -0.023 0.000 0.227 917 R C 0.263 176.571 176.300 0.013 0.000 1.103 917 R CA 1.375 57.505 56.100 0.049 0.000 0.983 917 R CB 0.020 30.365 30.300 0.075 0.000 0.874 917 R HN 0.344 nan 8.270 nan 0.000 0.451 918 E N 0.680 120.869 120.200 -0.019 0.000 2.411 918 E HA 0.019 4.356 4.350 -0.023 0.000 0.204 918 E C -0.646 175.902 176.600 -0.085 0.000 1.059 918 E CA -0.282 56.054 56.400 -0.107 0.000 1.112 918 E CB -0.100 29.444 29.700 -0.261 0.000 1.168 918 E HN 0.271 nan 8.360 nan 0.000 0.445 919 N N 1.834 120.518 118.700 -0.027 0.000 2.701 919 N HA -0.224 4.503 4.740 -0.023 0.000 0.257 919 N C -0.830 174.682 175.510 0.004 0.000 0.969 919 N CA 0.414 53.466 53.050 0.004 0.000 0.786 919 N CB -0.412 38.080 38.487 0.007 0.000 0.917 919 N HN -0.053 nan 8.380 nan 0.000 0.541 920 R N 0.844 121.334 120.500 -0.018 0.000 2.196 920 R HA 0.160 4.486 4.340 -0.023 0.000 0.340 920 R C 0.554 176.842 176.300 -0.019 0.000 1.043 920 R CA -0.433 55.647 56.100 -0.033 0.000 0.883 920 R CB -0.023 30.225 30.300 -0.087 0.000 1.078 920 R HN 0.307 nan 8.270 nan 0.000 0.462 921 Y N 2.622 122.878 120.300 -0.073 0.000 2.138 921 Y HA -0.149 4.389 4.550 -0.020 0.000 0.286 921 Y C 1.128 176.968 175.900 -0.101 0.000 1.115 921 Y CA 1.720 59.781 58.100 -0.066 0.000 1.105 921 Y CB 0.250 38.684 38.460 -0.043 0.000 1.004 921 Y HN 0.529 nan 8.280 nan 0.000 0.494 922 D N -0.278 120.077 120.400 -0.075 0.000 2.133 922 D HA -0.244 4.383 4.640 -0.023 0.000 0.195 922 D C 2.395 178.490 176.300 -0.341 0.000 0.997 922 D CA 1.713 55.605 54.000 -0.181 0.000 0.840 922 D CB -0.740 40.030 40.800 -0.050 0.000 0.947 922 D HN 0.422 nan 8.370 nan 0.000 0.452 923 C N 0.010 119.086 119.300 -0.372 0.000 2.442 923 C HA -0.096 4.351 4.460 -0.023 0.000 0.279 923 C C 2.873 177.379 174.990 -0.807 0.000 1.237 923 C CA 0.485 59.104 59.018 -0.665 0.000 1.722 923 C CB -0.963 26.428 27.740 -0.582 0.000 2.056 923 C HN 0.206 nan 8.230 nan 0.000 0.469 924 V N 0.634 120.265 119.914 -0.472 0.000 2.380 924 V HA -0.184 3.923 4.120 -0.023 0.000 0.251 924 V C 2.313 178.232 176.094 -0.293 0.000 1.063 924 V CA 2.389 64.524 62.300 -0.275 0.000 1.055 924 V CB -0.385 31.331 31.823 -0.179 0.000 0.657 924 V HN 0.470 nan 8.190 nan 0.000 0.455 925 V N -0.113 119.532 119.914 -0.448 0.000 2.343 925 V HA -0.227 3.879 4.120 -0.023 0.000 0.247 925 V C 2.422 178.380 176.094 -0.227 0.000 1.051 925 V CA 2.310 64.385 62.300 -0.375 0.000 1.036 925 V CB -0.703 30.828 31.823 -0.486 0.000 0.654 925 V HN 0.636 nan 8.190 nan 0.000 0.451 926 L N -0.380 120.676 121.223 -0.278 0.000 2.056 926 L HA -0.092 4.234 4.340 -0.023 0.000 0.207 926 L C 2.184 179.048 176.870 -0.011 0.000 1.078 926 L CA 1.938 56.672 54.840 -0.177 0.000 0.749 926 L CB -0.686 41.218 42.059 -0.259 0.000 0.901 926 L HN 0.283 nan 8.230 nan 0.000 0.433 927 F N -1.206 118.680 119.950 -0.107 0.000 2.234 927 F HA -0.185 4.336 4.527 -0.009 0.000 0.299 927 F C 2.141 177.886 175.800 -0.092 0.000 1.087 927 F CA 0.490 58.427 58.000 -0.105 0.000 1.340 927 F CB -0.087 38.848 39.000 -0.109 0.000 1.031 927 F HN 0.105 nan 8.300 nan 0.000 0.500 928 L N -0.347 120.929 121.223 0.088 0.000 2.095 928 L HA -0.147 4.179 4.340 -0.023 0.000 0.204 928 L C 2.630 179.507 176.870 0.012 0.000 1.080 928 L CA 1.234 56.089 54.840 0.025 0.000 0.759 928 L CB -0.766 41.275 42.059 -0.030 0.000 0.914 928 L HN 0.118 nan 8.230 nan 0.000 0.439 929 S N -0.539 115.159 115.700 -0.004 0.000 2.469 929 S HA -0.161 4.295 4.470 -0.023 0.000 0.238 929 S C 1.898 176.508 174.600 0.017 0.000 0.998 929 S CA 0.749 58.947 58.200 -0.003 0.000 0.957 929 S CB -0.233 62.957 63.200 -0.017 0.000 0.764 929 S HN 0.212 nan 8.310 nan 0.000 0.514 930 R N 0.947 121.470 120.500 0.039 0.000 2.393 930 R HA 0.261 4.587 4.340 -0.023 0.000 0.244 930 R C -0.045 176.274 176.300 0.033 0.000 0.920 930 R CA -0.007 56.116 56.100 0.038 0.000 1.076 930 R CB -0.926 29.409 30.300 0.057 0.000 1.119 930 R HN 0.321 nan 8.270 nan 0.000 0.524 931 D N -1.120 119.305 120.400 0.041 0.000 3.051 931 D HA -0.172 4.454 4.640 -0.023 0.000 0.218 931 D C -0.920 175.447 176.300 0.111 0.000 1.129 931 D CA 0.624 54.662 54.000 0.063 0.000 0.868 931 D CB -1.035 39.810 40.800 0.075 0.000 1.100 931 D HN 0.155 nan 8.370 nan 0.000 0.429 932 S N 0.401 116.135 115.700 0.057 0.000 2.560 932 S HA -0.018 4.438 4.470 -0.023 0.000 0.284 932 S C -0.034 174.644 174.600 0.131 0.000 1.327 932 S CA -0.159 58.076 58.200 0.059 0.000 1.055 932 S CB 1.004 64.167 63.200 -0.061 0.000 0.868 932 S HN 0.181 nan 8.310 nan 0.000 0.506 933 D N 3.843 124.365 120.400 0.204 0.000 2.346 933 D HA 0.054 4.680 4.640 -0.023 0.000 0.260 933 D C 1.143 177.469 176.300 0.044 0.000 1.252 933 D CA -0.126 53.930 54.000 0.092 0.000 0.895 933 D CB 0.863 41.699 40.800 0.059 0.000 1.097 933 D HN 0.355 nan 8.370 nan 0.000 0.489 934 V N 3.518 123.435 119.914 0.006 0.000 2.970 934 V HA -0.172 3.934 4.120 -0.023 0.000 0.260 934 V C 2.508 178.583 176.094 -0.031 0.000 1.100 934 V CA 1.901 64.181 62.300 -0.033 0.000 1.122 934 V CB -0.686 31.109 31.823 -0.047 0.000 0.721 934 V HN 0.720 nan 8.190 nan 0.000 0.483 935 T N -1.582 112.969 114.554 -0.005 0.000 3.035 935 T HA 0.058 4.394 4.350 -0.023 0.000 0.259 935 T C 0.889 175.612 174.700 0.038 0.000 1.078 935 T CA -0.074 62.029 62.100 0.005 0.000 1.132 935 T CB -0.251 68.618 68.868 0.002 0.000 0.900 935 T HN 0.221 nan 8.240 nan 0.000 0.480 936 L N 2.823 124.087 121.223 0.068 0.000 2.667 936 L HA 0.229 4.555 4.340 -0.023 0.000 0.278 936 L C -0.011 176.986 176.870 0.211 0.000 1.217 936 L CA 0.250 55.166 54.840 0.126 0.000 0.935 936 L CB -0.384 41.775 42.059 0.166 0.000 1.193 936 L HN 0.190 nan 8.230 nan 0.000 0.493 937 K N 3.607 124.092 120.400 0.142 0.000 2.098 937 K HA 0.342 4.648 4.320 -0.023 0.000 0.258 937 K C -0.118 176.530 176.600 0.079 0.000 0.973 937 K CA -0.684 55.696 56.287 0.154 0.000 0.898 937 K CB 0.934 33.482 32.500 0.079 0.000 1.057 937 K HN 0.849 nan 8.250 nan 0.000 0.447 938 N N 0.186 118.911 118.700 0.041 0.000 2.643 938 N HA 0.092 4.818 4.740 -0.023 0.000 0.305 938 N C 0.237 175.725 175.510 -0.036 0.000 1.283 938 N CA -0.647 52.323 53.050 -0.133 0.000 0.946 938 N CB 0.277 38.594 38.487 -0.283 0.000 1.149 938 N HN 0.237 nan 8.380 nan 0.000 0.600 939 K N -1.092 119.286 120.400 -0.037 0.000 2.640 939 K HA -0.077 4.229 4.320 -0.023 0.000 0.193 939 K C 0.096 176.702 176.600 0.009 0.000 1.036 939 K CA 1.050 57.333 56.287 -0.006 0.000 0.962 939 K CB -0.197 32.310 32.500 0.012 0.000 0.791 939 K HN 0.665 nan 8.250 nan 0.000 0.491 940 E N -1.777 118.432 120.200 0.016 0.000 2.846 940 E HA 0.117 4.454 4.350 -0.023 0.000 0.211 940 E C 0.075 176.695 176.600 0.033 0.000 0.975 940 E CA 0.340 56.753 56.400 0.022 0.000 1.211 940 E CB 0.630 30.342 29.700 0.020 0.000 1.052 940 E HN 0.317 nan 8.360 nan 0.000 0.487 941 G N 1.680 110.504 108.800 0.039 0.000 2.148 941 G HA2 -0.293 3.653 3.960 -0.023 0.000 0.254 941 G HA3 -0.293 3.653 3.960 -0.023 0.000 0.254 941 G C -0.114 174.826 174.900 0.067 0.000 0.981 941 G CA 0.464 45.592 45.100 0.046 0.000 0.670 941 G HN 0.340 nan 8.290 nan 0.000 0.528 942 E N 1.191 121.450 120.200 0.098 0.000 2.216 942 E HA 0.501 4.837 4.350 -0.023 0.000 0.279 942 E C 1.036 177.747 176.600 0.186 0.000 0.997 942 E CA 0.014 56.487 56.400 0.122 0.000 0.817 942 E CB 1.026 30.804 29.700 0.131 0.000 1.096 942 E HN 0.397 nan 8.360 nan 0.000 0.393 943 T N -0.376 114.231 114.554 0.088 0.000 2.793 943 T HA 0.159 4.496 4.350 -0.023 0.000 0.299 943 T C -1.713 172.856 174.700 -0.219 0.000 1.038 943 T CA -1.295 60.810 62.100 0.009 0.000 0.948 943 T CB 0.396 69.253 68.868 -0.018 0.000 1.231 943 T HN 0.224 nan 8.240 nan 0.000 0.538 944 P HA 0.023 nan 4.420 nan 0.000 0.218 944 P C 1.870 179.085 177.300 -0.141 0.000 1.152 944 P CA 0.330 63.164 63.100 -0.444 0.000 0.826 944 P CB -0.124 31.317 31.700 -0.432 0.000 0.790 945 L N 0.663 121.825 121.223 -0.101 0.000 2.042 945 L HA -0.182 4.144 4.340 -0.023 0.000 0.210 945 L C 2.326 179.236 176.870 0.067 0.000 1.076 945 L CA 2.006 56.826 54.840 -0.033 0.000 0.749 945 L CB -1.472 40.543 42.059 -0.075 0.000 0.893 945 L HN -0.097 nan 8.230 nan 0.000 0.432 946 Q N -2.022 117.808 119.800 0.049 0.000 2.369 946 Q HA -0.126 4.200 4.340 -0.023 0.000 0.206 946 Q C 2.145 178.195 176.000 0.082 0.000 0.963 946 Q CA 1.317 57.171 55.803 0.085 0.000 0.894 946 Q CB -0.191 28.587 28.738 0.066 0.000 0.965 946 Q HN 0.579 nan 8.270 nan 0.000 0.475 947 C N 0.324 119.661 119.300 0.061 0.000 2.563 947 C HA 0.319 4.765 4.460 -0.023 0.000 0.268 947 C C 1.337 176.371 174.990 0.074 0.000 1.365 947 C CA -0.716 58.341 59.018 0.065 0.000 1.754 947 C CB -0.791 26.986 27.740 0.063 0.000 1.932 947 C HN 0.425 nan 8.230 nan 0.000 0.536 948 A N 1.012 123.893 122.820 0.103 0.000 2.407 948 A HA 0.443 4.749 4.320 -0.023 0.000 0.248 948 A C 0.514 178.192 177.584 0.158 0.000 1.082 948 A CA 0.311 52.436 52.037 0.148 0.000 0.785 948 A CB 0.203 19.332 19.000 0.214 0.000 1.020 948 A HN 0.408 nan 8.150 nan 0.000 0.489 949 S N 2.056 117.824 115.700 0.113 0.000 2.564 949 S HA 0.293 4.749 4.470 -0.023 0.000 0.278 949 S C 0.186 174.768 174.600 -0.031 0.000 1.333 949 S CA -0.611 57.611 58.200 0.036 0.000 1.048 949 S CB -0.057 63.155 63.200 0.020 0.000 0.900 949 S HN 0.621 nan 8.310 nan 0.000 0.505 950 L N 5.100 126.209 121.223 -0.190 0.000 2.499 950 L HA 0.055 4.381 4.340 -0.023 0.000 0.273 950 L C 0.709 177.285 176.870 -0.491 0.000 1.195 950 L CA 0.319 54.850 54.840 -0.516 0.000 0.882 950 L CB -0.194 41.624 42.059 -0.402 0.000 1.133 950 L HN 0.931 nan 8.230 nan 0.000 0.483 951 N N 0.352 118.550 118.700 -0.836 0.000 2.900 951 N HA -0.190 4.537 4.740 -0.023 0.000 0.240 951 N C 0.278 175.751 175.510 -0.061 0.000 0.953 951 N CA 1.216 54.015 53.050 -0.419 0.000 0.950 951 N CB -1.155 37.148 38.487 -0.308 0.000 1.102 951 N HN 0.745 nan 8.380 nan 0.000 0.593 952 S N -0.184 115.528 115.700 0.020 0.000 2.608 952 S HA 0.228 4.685 4.470 -0.023 0.000 0.261 952 S C 1.378 176.099 174.600 0.202 0.000 1.314 952 S CA -0.417 57.840 58.200 0.095 0.000 0.992 952 S CB 1.325 64.582 63.200 0.095 0.000 0.935 952 S HN 0.215 nan 8.310 nan 0.000 0.564 953 Q N -0.061 119.821 119.800 0.136 0.000 2.124 953 Q HA -0.088 4.239 4.340 -0.023 0.000 0.202 953 Q C 2.172 178.370 176.000 0.330 0.000 0.977 953 Q CA 1.407 57.301 55.803 0.152 0.000 0.850 953 Q CB -0.583 28.098 28.738 -0.095 0.000 0.901 953 Q HN 0.635 nan 8.270 nan 0.000 0.429 954 V N 0.216 120.324 119.914 0.324 0.000 2.233 954 V HA -0.272 3.835 4.120 -0.023 0.000 0.247 954 V C 1.830 178.042 176.094 0.197 0.000 1.050 954 V CA 2.167 64.613 62.300 0.244 0.000 1.010 954 V CB -0.734 31.187 31.823 0.164 0.000 0.637 954 V HN 0.558 nan 8.190 nan 0.000 0.444 955 W N 0.790 122.119 121.300 0.048 0.000 2.321 955 W HA -0.309 4.338 4.660 -0.021 0.000 0.306 955 W C 2.968 179.506 176.519 0.031 0.000 1.217 955 W CA 2.412 59.772 57.345 0.025 0.000 1.257 955 W CB -0.432 29.038 29.460 0.016 0.000 1.145 955 W HN 0.246 nan 8.180 nan 0.000 0.509 956 S N 0.141 116.001 115.700 0.268 0.000 2.368 956 S HA -0.205 4.251 4.470 -0.023 0.000 0.225 956 S C 1.980 176.538 174.600 -0.070 0.000 1.030 956 S CA 2.041 60.283 58.200 0.071 0.000 0.999 956 S CB -0.847 62.492 63.200 0.230 0.000 0.844 956 S HN 0.348 nan 8.310 nan 0.000 0.459 957 A N 0.845 123.683 122.820 0.030 0.000 2.014 957 A HA 0.223 4.529 4.320 -0.023 0.000 0.218 957 A C 2.202 179.721 177.584 -0.108 0.000 1.163 957 A CA 0.916 52.948 52.037 -0.008 0.000 0.652 957 A CB -0.535 18.480 19.000 0.024 0.000 0.808 957 A HN 0.579 nan 8.150 nan 0.000 0.449 958 L N -1.036 120.088 121.223 -0.166 0.000 2.044 958 L HA -0.174 4.152 4.340 -0.023 0.000 0.205 958 L C 2.884 179.591 176.870 -0.271 0.000 1.075 958 L CA 0.951 55.670 54.840 -0.203 0.000 0.747 958 L CB -0.520 41.414 42.059 -0.208 0.000 0.903 958 L HN 0.349 nan 8.230 nan 0.000 0.435 959 Q N -0.515 119.012 119.800 -0.456 0.000 2.029 959 Q HA -0.312 4.014 4.340 -0.023 0.000 0.209 959 Q C 2.164 178.012 176.000 -0.253 0.000 0.999 959 Q CA 2.184 57.711 55.803 -0.461 0.000 0.857 959 Q CB -0.568 27.750 28.738 -0.701 0.000 0.926 959 Q HN 0.366 nan 8.270 nan 0.000 0.415 960 M N 0.502 119.980 119.600 -0.203 0.000 2.226 960 M HA -0.238 4.228 4.480 -0.023 0.000 0.257 960 M C 2.289 178.531 176.300 -0.097 0.000 1.070 960 M CA 2.234 57.466 55.300 -0.114 0.000 1.087 960 M CB -0.870 31.684 32.600 -0.075 0.000 1.278 960 M HN 0.130 nan 8.290 nan 0.000 0.426 961 S N -0.416 115.225 115.700 -0.099 0.000 2.359 961 S HA -0.237 4.220 4.470 -0.023 0.000 0.223 961 S C 2.181 176.735 174.600 -0.077 0.000 1.039 961 S CA 2.784 60.938 58.200 -0.077 0.000 1.042 961 S CB -0.655 62.499 63.200 -0.076 0.000 0.915 961 S HN 0.669 nan 8.310 nan 0.000 0.439 962 K N 1.088 121.425 120.400 -0.104 0.000 1.988 962 K HA -0.075 4.231 4.320 -0.023 0.000 0.221 962 K C 2.374 178.932 176.600 -0.071 0.000 1.053 962 K CA 2.250 58.482 56.287 -0.091 0.000 0.959 962 K CB -1.768 30.659 32.500 -0.121 0.000 0.728 962 K HN 0.606 nan 8.250 nan 0.000 0.447 963 A N 0.755 123.527 122.820 -0.080 0.000 1.841 963 A HA 0.155 4.461 4.320 -0.023 0.000 0.216 963 A C 2.889 180.447 177.584 -0.043 0.000 1.199 963 A CA 3.479 55.482 52.037 -0.057 0.000 0.621 963 A CB -1.302 17.663 19.000 -0.060 0.000 0.835 963 A HN 1.484 nan 8.150 nan 0.000 0.445 964 L N -1.405 119.791 121.223 -0.044 0.000 2.369 964 L HA -0.051 4.275 4.340 -0.023 0.000 0.220 964 L C 2.764 179.618 176.870 -0.027 0.000 1.119 964 L CA 3.536 58.357 54.840 -0.032 0.000 0.780 964 L CB -2.502 39.538 42.059 -0.032 0.000 0.906 964 L HN 0.874 nan 8.230 nan 0.000 0.442 965 Q N -0.816 118.966 119.800 -0.030 0.000 2.141 965 Q HA 0.070 4.396 4.340 -0.023 0.000 0.194 965 Q C 2.022 178.010 176.000 -0.021 0.000 0.975 965 Q CA 1.650 57.439 55.803 -0.024 0.000 0.834 965 Q CB -1.466 27.257 28.738 -0.026 0.000 0.916 965 Q HN 1.174 nan 8.270 nan 0.000 0.484 966 D N 0.029 120.414 120.400 -0.025 0.000 2.387 966 D HA 0.474 5.100 4.640 -0.023 0.000 0.257 966 D C 0.744 177.033 176.300 -0.017 0.000 1.198 966 D CA 1.168 55.156 54.000 -0.020 0.000 0.945 966 D CB -0.931 39.855 40.800 -0.023 0.000 0.907 966 D HN 1.031 nan 8.370 nan 0.000 0.518 967 S N 0.000 115.690 115.700 -0.017 0.000 2.498 967 S HA 0.000 4.456 4.470 -0.023 0.000 0.327 967 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 967 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 967 S HN 0.000 nan 8.310 nan 0.000 0.517