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 1f2t_1_B DATA FIRST_RESID 740 DATA SEQUENCE AREAALSKIG ELASEIFAEF TEGKYSEVVV RAEENKVRLF VVWEGKERPL DATA SEQUENCE TFLSGGERIA LGLAFRLAMS LYLAGEISLL ILDEPTPYLD EERRRKLITI DATA SEQUENCE MERYLKKIPQ VILVSHDEEL KDAADHVIRI SLENGSSKVE VVS 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 740 A HA 0.000 nan 4.320 nan 0.000 0.244 740 A C 0.000 177.611 177.584 0.046 0.000 1.274 740 A CA 0.000 52.059 52.037 0.037 0.000 0.836 740 A CB 0.000 19.021 19.000 0.035 0.000 0.831 741 R N 0.928 121.451 120.500 0.039 0.000 2.080 741 R HA -0.185 4.157 4.340 0.002 0.000 0.236 741 R C 1.902 178.224 176.300 0.037 0.000 1.137 741 R CA 2.161 58.284 56.100 0.039 0.000 0.943 741 R CB -0.289 30.029 30.300 0.030 0.000 0.846 741 R HN 0.654 nan 8.270 nan 0.000 0.431 742 E N -0.341 119.878 120.200 0.032 0.000 2.160 742 E HA -0.188 4.163 4.350 0.002 0.000 0.195 742 E C 1.726 178.349 176.600 0.038 0.000 0.991 742 E CA 1.142 57.560 56.400 0.030 0.000 0.810 742 E CB -0.086 29.629 29.700 0.025 0.000 0.742 742 E HN 0.518 nan 8.360 nan 0.000 0.466 743 A N 0.981 123.828 122.820 0.045 0.000 1.930 743 A HA -0.071 4.250 4.320 0.002 0.000 0.217 743 A C 2.335 179.967 177.584 0.080 0.000 1.175 743 A CA 1.617 53.688 52.037 0.056 0.000 0.627 743 A CB -0.599 18.434 19.000 0.055 0.000 0.815 743 A HN 0.408 nan 8.150 nan 0.000 0.443 744 A N -0.146 122.726 122.820 0.086 0.000 1.873 744 A HA 0.010 4.331 4.320 0.002 0.000 0.215 744 A C 2.151 179.734 177.584 -0.001 0.000 1.186 744 A CA 1.387 53.486 52.037 0.103 0.000 0.616 744 A CB -0.648 18.413 19.000 0.101 0.000 0.823 744 A HN 0.446 nan 8.150 nan 0.000 0.442 745 L N -0.546 120.678 121.223 0.002 0.000 2.042 745 L HA -0.191 4.150 4.340 0.002 0.000 0.210 745 L C 2.920 179.800 176.870 0.017 0.000 1.076 745 L CA 1.631 56.471 54.840 0.000 0.000 0.749 745 L CB -0.440 41.633 42.059 0.025 0.000 0.893 745 L HN 0.494 nan 8.230 nan 0.000 0.432 746 S N -0.310 115.410 115.700 0.033 0.000 2.383 746 S HA -0.215 4.257 4.470 0.002 0.000 0.227 746 S C 2.031 176.658 174.600 0.045 0.000 1.026 746 S CA 1.604 59.828 58.200 0.041 0.000 0.981 746 S CB -0.019 63.206 63.200 0.042 0.000 0.818 746 S HN 0.225 nan 8.310 nan 0.000 0.472 747 K N 1.463 121.898 120.400 0.059 0.000 2.025 747 K HA 0.153 4.475 4.320 0.002 0.000 0.207 747 K C 1.842 178.472 176.600 0.050 0.000 1.049 747 K CA 1.554 57.896 56.287 0.092 0.000 0.933 747 K CB -0.707 31.915 32.500 0.203 0.000 0.714 747 K HN 0.485 nan 8.250 nan 0.000 0.438 748 I N 0.189 120.719 120.570 -0.067 0.000 2.286 748 I HA -0.182 3.989 4.170 0.002 0.000 0.248 748 I C 2.226 178.316 176.117 -0.045 0.000 1.115 748 I CA 1.405 62.602 61.300 -0.172 0.000 1.392 748 I CB -0.596 37.205 38.000 -0.332 0.000 1.065 748 I HN 0.394 nan 8.210 nan 0.000 0.418 749 G N 0.108 108.917 108.800 0.016 0.000 2.402 749 G HA2 -0.264 3.697 3.960 0.002 0.000 0.216 749 G HA3 -0.264 3.697 3.960 0.002 0.000 0.216 749 G C 1.548 176.478 174.900 0.051 0.000 1.162 749 G CA 0.653 45.787 45.100 0.058 0.000 0.777 749 G HN 0.423 nan 8.290 nan 0.000 0.539 750 E N -0.101 120.125 120.200 0.043 0.000 2.077 750 E HA -0.047 4.304 4.350 0.002 0.000 0.193 750 E C 2.530 179.151 176.600 0.034 0.000 0.989 750 E CA 0.524 56.951 56.400 0.045 0.000 0.800 750 E CB -0.163 29.564 29.700 0.046 0.000 0.746 750 E HN 0.450 nan 8.360 nan 0.000 0.452 751 L N 0.234 121.470 121.223 0.023 0.000 2.046 751 L HA -0.147 4.194 4.340 0.002 0.000 0.208 751 L C 2.634 179.491 176.870 -0.021 0.000 1.077 751 L CA 1.119 55.962 54.840 0.005 0.000 0.747 751 L CB -0.431 41.630 42.059 0.004 0.000 0.896 751 L HN 0.198 nan 8.230 nan 0.000 0.432 752 A N -0.779 122.026 122.820 -0.026 0.000 1.969 752 A HA -0.157 4.164 4.320 0.002 0.000 0.218 752 A C 2.496 180.104 177.584 0.040 0.000 1.169 752 A CA 1.818 53.846 52.037 -0.016 0.000 0.635 752 A CB -0.502 18.520 19.000 0.037 0.000 0.810 752 A HN 0.365 nan 8.150 nan 0.000 0.445 753 S N 0.043 115.785 115.700 0.069 0.000 2.370 753 S HA -0.188 4.283 4.470 0.002 0.000 0.226 753 S C 1.808 176.459 174.600 0.084 0.000 1.033 753 S CA 1.655 59.925 58.200 0.118 0.000 1.011 753 S CB -0.321 62.940 63.200 0.102 0.000 0.852 753 S HN 0.744 nan 8.310 nan 0.000 0.457 754 E N 0.720 120.938 120.200 0.030 0.000 2.072 754 E HA -0.071 4.280 4.350 0.002 0.000 0.191 754 E C 1.976 178.537 176.600 -0.065 0.000 0.985 754 E CA 1.033 57.435 56.400 0.003 0.000 0.801 754 E CB -0.276 29.428 29.700 0.007 0.000 0.750 754 E HN 0.498 nan 8.360 nan 0.000 0.452 755 I N 0.297 120.777 120.570 -0.150 0.000 2.286 755 I HA -0.199 3.973 4.170 0.002 0.000 0.245 755 I C 2.248 178.026 176.117 -0.564 0.000 1.104 755 I CA 0.658 61.684 61.300 -0.456 0.000 1.397 755 I CB -0.147 37.521 38.000 -0.554 0.000 1.072 755 I HN 0.040 nan 8.210 nan 0.000 0.417 756 F N 2.006 121.741 119.950 -0.358 0.000 2.186 756 F HA -0.125 4.403 4.527 0.002 0.000 0.299 756 F C 2.432 178.237 175.800 0.007 0.000 1.090 756 F CA 1.028 58.939 58.000 -0.148 0.000 1.307 756 F CB -0.375 38.609 39.000 -0.027 0.000 1.019 756 F HN -0.013 nan 8.300 nan 0.000 0.489 757 A N -0.178 122.632 122.820 -0.018 0.000 1.933 757 A HA -0.225 4.097 4.320 0.002 0.000 0.218 757 A C 2.240 179.797 177.584 -0.046 0.000 1.175 757 A CA 1.726 53.738 52.037 -0.041 0.000 0.628 757 A CB -0.933 18.081 19.000 0.024 0.000 0.814 757 A HN 0.551 nan 8.150 nan 0.000 0.444 758 E N -1.181 118.989 120.200 -0.050 0.000 2.072 758 E HA -0.160 4.192 4.350 0.002 0.000 0.191 758 E C 1.510 178.212 176.600 0.170 0.000 0.985 758 E CA 1.112 57.533 56.400 0.035 0.000 0.801 758 E CB -0.237 29.484 29.700 0.034 0.000 0.750 758 E HN 0.495 nan 8.360 nan 0.000 0.452 759 F N 1.032 120.946 119.950 -0.060 0.000 2.365 759 F HA -0.049 4.480 4.527 0.003 0.000 0.300 759 F C 2.340 178.077 175.800 -0.105 0.000 1.090 759 F CA 1.530 59.491 58.000 -0.065 0.000 1.408 759 F CB -0.698 38.283 39.000 -0.030 0.000 1.060 759 F HN 0.161 nan 8.300 nan 0.000 0.534 760 T N -3.597 110.953 114.554 -0.006 0.000 3.174 760 T HA 0.204 4.555 4.350 0.002 0.000 0.269 760 T C 0.415 175.099 174.700 -0.026 0.000 1.017 760 T CA -0.125 61.933 62.100 -0.071 0.000 0.899 760 T CB -0.421 68.311 68.868 -0.225 0.000 1.077 760 T HN 0.292 nan 8.240 nan 0.000 0.552 761 E N 0.674 120.879 120.200 0.009 0.000 2.440 761 E HA -0.233 4.119 4.350 0.002 0.000 0.246 761 E C 1.080 177.674 176.600 -0.010 0.000 1.165 761 E CA 0.449 56.857 56.400 0.012 0.000 0.726 761 E CB -1.905 27.805 29.700 0.016 0.000 1.271 761 E HN 0.975 nan 8.360 nan 0.000 0.397 762 G N 0.072 108.858 108.800 -0.022 0.000 2.179 762 G HA2 -0.444 3.517 3.960 0.002 0.000 0.260 762 G HA3 -0.444 3.517 3.960 0.002 0.000 0.260 762 G C 0.761 175.629 174.900 -0.053 0.000 0.977 762 G CA 0.903 45.986 45.100 -0.027 0.000 0.641 762 G HN 0.406 nan 8.290 nan 0.000 0.533 763 K N -0.788 119.567 120.400 -0.076 0.000 2.063 763 K HA -0.028 4.294 4.320 0.002 0.000 0.208 763 K C 0.232 176.684 176.600 -0.247 0.000 1.048 763 K CA 1.042 57.236 56.287 -0.155 0.000 0.928 763 K CB -0.088 32.298 32.500 -0.190 0.000 0.713 763 K HN 0.430 nan 8.250 nan 0.000 0.442 764 Y N 0.250 120.580 120.300 0.050 0.000 2.331 764 Y HA 0.101 4.652 4.550 0.002 0.000 0.338 764 Y C 1.101 177.056 175.900 0.091 0.000 0.976 764 Y CA -0.618 57.567 58.100 0.143 0.000 1.137 764 Y CB 1.997 40.586 38.460 0.215 0.000 1.172 764 Y HN 0.060 nan 8.280 nan 0.000 0.478 765 S N 0.556 116.390 115.700 0.223 0.000 2.496 765 S HA 0.104 4.575 4.470 0.002 0.000 0.224 765 S C 0.282 174.986 174.600 0.175 0.000 0.996 765 S CA 0.291 58.573 58.200 0.137 0.000 0.927 765 S CB 0.284 63.522 63.200 0.063 0.000 0.774 765 S HN 0.762 nan 8.310 nan 0.000 0.524 766 E N -0.428 119.926 120.200 0.257 0.000 2.380 766 E HA 0.495 4.847 4.350 0.002 0.000 0.281 766 E C -2.145 174.602 176.600 0.245 0.000 0.999 766 E CA -0.737 55.792 56.400 0.215 0.000 0.800 766 E CB 2.147 31.936 29.700 0.149 0.000 1.228 766 E HN 0.034 nan 8.360 nan 0.000 0.436 767 V N 3.163 123.182 119.914 0.175 0.000 2.384 767 V HA 0.385 4.506 4.120 0.002 0.000 0.287 767 V C -0.373 175.786 176.094 0.109 0.000 1.020 767 V CA -0.684 61.675 62.300 0.099 0.000 0.850 767 V CB 1.533 33.372 31.823 0.026 0.000 0.987 767 V HN 0.480 nan 8.190 nan 0.000 0.436 768 V N 5.960 125.955 119.914 0.136 0.000 2.427 768 V HA 0.481 4.602 4.120 0.002 0.000 0.286 768 V C -0.158 176.047 176.094 0.184 0.000 1.034 768 V CA -0.515 61.882 62.300 0.161 0.000 0.893 768 V CB 1.884 33.816 31.823 0.182 0.000 0.982 768 V HN 0.603 nan 8.190 nan 0.000 0.452 769 V N 6.355 126.352 119.914 0.139 0.000 2.409 769 V HA 0.601 4.723 4.120 0.002 0.000 0.291 769 V C 0.085 176.251 176.094 0.119 0.000 1.020 769 V CA -0.675 61.693 62.300 0.113 0.000 0.848 769 V CB 1.530 33.422 31.823 0.115 0.000 0.990 769 V HN 0.838 nan 8.190 nan 0.000 0.430 770 R N 2.486 123.074 120.500 0.147 0.000 2.912 770 R HA 0.863 5.204 4.340 0.002 0.000 0.262 770 R C -0.769 175.579 176.300 0.080 0.000 1.057 770 R CA -0.894 55.280 56.100 0.124 0.000 0.981 770 R CB 2.414 32.817 30.300 0.172 0.000 1.201 770 R HN 0.710 nan 8.270 nan 0.000 0.484 771 A N 1.619 124.473 122.820 0.056 0.000 2.508 771 A HA 0.205 4.527 4.320 0.002 0.000 0.336 771 A C -0.519 177.086 177.584 0.035 0.000 1.360 771 A CA -0.435 51.622 52.037 0.034 0.000 0.841 771 A CB 0.591 19.606 19.000 0.024 0.000 1.136 771 A HN 0.634 nan 8.150 nan 0.000 0.489 772 E N 2.927 123.151 120.200 0.040 0.000 1.774 772 E HA 0.195 4.547 4.350 0.002 0.000 0.265 772 E C -0.244 176.367 176.600 0.019 0.000 1.207 772 E CA 0.381 56.804 56.400 0.038 0.000 1.054 772 E CB -0.440 29.290 29.700 0.050 0.000 1.074 772 E HN 0.494 nan 8.360 nan 0.000 0.433 773 E N 2.949 123.159 120.200 0.017 0.000 2.271 773 E HA -0.289 4.063 4.350 0.002 0.000 0.223 773 E C -0.747 175.858 176.600 0.008 0.000 1.223 773 E CA 0.871 57.278 56.400 0.011 0.000 0.704 773 E CB -2.340 27.365 29.700 0.009 0.000 1.194 773 E HN 0.803 nan 8.360 nan 0.000 0.375 774 N N -0.380 118.326 118.700 0.010 0.000 2.708 774 N HA -0.215 4.526 4.740 0.002 0.000 0.255 774 N C -0.706 174.805 175.510 0.002 0.000 1.046 774 N CA 1.627 54.682 53.050 0.008 0.000 0.715 774 N CB -0.398 38.095 38.487 0.010 0.000 0.895 774 N HN 0.351 nan 8.380 nan 0.000 0.545 775 K N -0.063 120.335 120.400 -0.004 0.000 2.713 775 K HA 0.250 4.572 4.320 0.002 0.000 0.304 775 K C -1.153 175.425 176.600 -0.036 0.000 1.240 775 K CA -0.387 55.887 56.287 -0.021 0.000 1.080 775 K CB 0.858 33.345 32.500 -0.021 0.000 1.387 775 K HN 0.048 nan 8.250 nan 0.000 0.527 776 V N 4.804 124.688 119.914 -0.050 0.000 2.583 776 V HA 0.037 4.159 4.120 0.002 0.000 0.302 776 V C 0.490 176.483 176.094 -0.168 0.000 1.033 776 V CA 0.339 62.587 62.300 -0.088 0.000 1.194 776 V CB -0.104 31.660 31.823 -0.098 0.000 0.879 776 V HN 0.440 nan 8.190 nan 0.000 0.482 777 R N 5.008 125.419 120.500 -0.147 0.000 2.670 777 R HA 0.685 5.026 4.340 0.002 0.000 0.289 777 R C -0.841 175.226 176.300 -0.387 0.000 0.965 777 R CA -0.777 55.163 56.100 -0.267 0.000 0.899 777 R CB 1.942 32.169 30.300 -0.121 0.000 1.173 777 R HN 0.599 nan 8.270 nan 0.000 0.456 778 L N 2.841 123.670 121.223 -0.657 0.000 2.334 778 L HA 0.651 4.992 4.340 0.002 0.000 0.273 778 L C -0.659 175.609 176.870 -1.002 0.000 1.013 778 L CA -0.704 53.775 54.840 -0.601 0.000 0.816 778 L CB 0.997 42.748 42.059 -0.514 0.000 1.278 778 L HN 0.366 nan 8.230 nan 0.000 0.431 779 F N 0.478 120.369 119.950 -0.098 0.000 2.613 779 F HA 0.687 5.216 4.527 0.003 0.000 0.314 779 F C -0.135 175.643 175.800 -0.037 0.000 1.075 779 F CA -0.965 57.007 58.000 -0.048 0.000 0.945 779 F CB 2.069 41.067 39.000 -0.004 0.000 1.310 779 F HN 0.137 nan 8.300 nan 0.000 0.467 780 V N -0.700 119.320 119.914 0.178 0.000 2.864 780 V HA 0.895 5.017 4.120 0.002 0.000 0.314 780 V C -1.185 175.099 176.094 0.318 0.000 1.073 780 V CA -0.989 61.420 62.300 0.182 0.000 0.956 780 V CB 1.617 33.457 31.823 0.029 0.000 1.023 780 V HN 0.536 nan 8.190 nan 0.000 0.435 781 V N 2.842 122.984 119.914 0.380 0.000 2.417 781 V HA 0.546 4.667 4.120 0.002 0.000 0.291 781 V C -0.956 175.425 176.094 0.478 0.000 1.024 781 V CA -0.196 62.311 62.300 0.344 0.000 0.861 781 V CB 1.429 33.381 31.823 0.214 0.000 0.985 781 V HN 1.056 nan 8.190 nan 0.000 0.436 782 W N 4.365 125.772 121.300 0.178 0.000 2.900 782 W HA 0.571 5.232 4.660 0.002 0.000 0.336 782 W C 0.300 176.810 176.519 -0.014 0.000 1.064 782 W CA -0.500 56.873 57.345 0.048 0.000 1.237 782 W CB 1.385 30.866 29.460 0.034 0.000 1.391 782 W HN 0.666 nan 8.180 nan 0.000 0.468 783 E N 3.723 123.515 120.200 -0.679 0.000 2.328 783 E HA -0.221 4.130 4.350 0.002 0.000 0.233 783 E C 1.083 177.517 176.600 -0.277 0.000 1.219 783 E CA 2.050 58.057 56.400 -0.655 0.000 0.717 783 E CB -1.411 27.588 29.700 -1.169 0.000 1.210 783 E HN 1.355 nan 8.360 nan 0.000 0.381 784 G N -0.401 108.319 108.800 -0.134 0.000 2.159 784 G HA2 -0.378 3.583 3.960 0.002 0.000 0.256 784 G HA3 -0.378 3.583 3.960 0.002 0.000 0.256 784 G C 0.224 175.123 174.900 -0.001 0.000 0.977 784 G CA 0.851 45.919 45.100 -0.055 0.000 0.652 784 G HN 0.390 nan 8.290 nan 0.000 0.531 785 K N 0.507 120.934 120.400 0.044 0.000 2.324 785 K HA 0.518 4.839 4.320 0.002 0.000 0.253 785 K C -0.176 176.505 176.600 0.135 0.000 0.932 785 K CA -0.795 55.538 56.287 0.077 0.000 0.799 785 K CB 1.319 33.867 32.500 0.080 0.000 1.154 785 K HN 0.180 nan 8.250 nan 0.000 0.425 786 E N 3.758 124.019 120.200 0.101 0.000 2.338 786 E HA 0.096 4.448 4.350 0.002 0.000 0.272 786 E C -0.798 175.891 176.600 0.149 0.000 1.029 786 E CA -0.334 56.145 56.400 0.132 0.000 0.872 786 E CB 0.642 30.373 29.700 0.052 0.000 1.015 786 E HN 0.391 nan 8.360 nan 0.000 0.417 787 R N 4.106 124.740 120.500 0.223 0.000 2.807 787 R HA 0.455 4.797 4.340 0.002 0.000 0.276 787 R C -2.616 173.889 176.300 0.341 0.000 0.979 787 R CA -2.351 53.878 56.100 0.216 0.000 0.928 787 R CB 0.895 31.271 30.300 0.127 0.000 1.191 787 R HN 0.418 nan 8.270 nan 0.000 0.471 788 P HA 0.165 nan 4.420 nan 0.000 0.272 788 P C 0.829 178.270 177.300 0.236 0.000 1.230 788 P CA -0.303 63.010 63.100 0.354 0.000 0.788 788 P CB 0.620 32.516 31.700 0.326 0.000 0.949 789 L N 0.714 121.953 121.223 0.027 0.000 2.456 789 L HA -0.108 4.233 4.340 0.002 0.000 0.224 789 L C 1.976 178.816 176.870 -0.050 0.000 1.148 789 L CA 1.486 56.291 54.840 -0.059 0.000 0.825 789 L CB -1.289 40.661 42.059 -0.182 0.000 0.937 789 L HN 0.499 nan 8.230 nan 0.000 0.450 790 T N -3.495 111.008 114.554 -0.085 0.000 3.007 790 T HA -0.142 4.209 4.350 0.002 0.000 0.270 790 T C 1.342 175.871 174.700 -0.284 0.000 1.107 790 T CA 0.826 62.799 62.100 -0.212 0.000 1.118 790 T CB -0.443 68.234 68.868 -0.318 0.000 0.889 790 T HN 0.156 nan 8.240 nan 0.000 0.506 791 F N 1.171 121.105 119.950 -0.026 0.000 2.780 791 F HA 0.417 4.945 4.527 0.002 0.000 0.299 791 F C 1.022 176.812 175.800 -0.017 0.000 1.146 791 F CA -0.452 57.531 58.000 -0.029 0.000 1.428 791 F CB -0.299 38.685 39.000 -0.027 0.000 1.115 791 F HN 0.111 nan 8.300 nan 0.000 0.583 792 L N 0.455 121.740 121.223 0.104 0.000 2.397 792 L HA 0.204 4.545 4.340 0.002 0.000 0.271 792 L C 0.980 177.881 176.870 0.052 0.000 1.148 792 L CA -0.681 54.206 54.840 0.079 0.000 0.825 792 L CB 0.720 42.782 42.059 0.005 0.000 1.117 792 L HN 0.052 nan 8.230 nan 0.000 0.456 793 S N 1.323 117.071 115.700 0.080 0.000 2.608 793 S HA 0.178 4.650 4.470 0.002 0.000 0.261 793 S C 1.249 175.872 174.600 0.038 0.000 1.314 793 S CA -0.233 57.996 58.200 0.049 0.000 0.992 793 S CB 1.285 64.522 63.200 0.061 0.000 0.935 793 S HN 0.774 nan 8.310 nan 0.000 0.564 794 G N 0.372 109.184 108.800 0.021 0.000 2.418 794 G HA2 0.007 3.969 3.960 0.002 0.000 0.217 794 G HA3 0.007 3.969 3.960 0.002 0.000 0.217 794 G C 1.341 176.258 174.900 0.029 0.000 1.158 794 G CA 0.571 45.680 45.100 0.015 0.000 0.771 794 G HN 0.987 nan 8.290 nan 0.000 0.545 795 G N 0.476 109.299 108.800 0.038 0.000 2.422 795 G HA2 -0.099 3.862 3.960 0.002 0.000 0.218 795 G HA3 -0.099 3.862 3.960 0.002 0.000 0.218 795 G C 1.608 176.560 174.900 0.087 0.000 1.146 795 G CA 0.998 46.124 45.100 0.044 0.000 0.769 795 G HN 0.528 nan 8.290 nan 0.000 0.547 796 E N 0.038 120.311 120.200 0.122 0.000 2.150 796 E HA -0.032 4.320 4.350 0.002 0.000 0.193 796 E C 2.730 179.449 176.600 0.197 0.000 0.985 796 E CA 0.297 56.828 56.400 0.217 0.000 0.814 796 E CB -0.033 29.807 29.700 0.233 0.000 0.752 796 E HN 0.350 nan 8.360 nan 0.000 0.466 797 R N 0.502 121.050 120.500 0.079 0.000 2.075 797 R HA -0.065 4.277 4.340 0.002 0.000 0.232 797 R C 2.499 178.816 176.300 0.028 0.000 1.126 797 R CA 1.022 57.128 56.100 0.011 0.000 0.963 797 R CB -0.319 29.969 30.300 -0.019 0.000 0.858 797 R HN 0.216 nan 8.270 nan 0.000 0.435 798 I N 0.608 121.207 120.570 0.049 0.000 2.315 798 I HA -0.196 3.975 4.170 0.002 0.000 0.248 798 I C 2.178 178.350 176.117 0.092 0.000 1.117 798 I CA 1.104 62.431 61.300 0.045 0.000 1.404 798 I CB -0.085 37.928 38.000 0.021 0.000 1.071 798 I HN 0.145 nan 8.210 nan 0.000 0.419 799 A N 0.636 123.556 122.820 0.167 0.000 1.902 799 A HA -0.222 4.099 4.320 0.002 0.000 0.217 799 A C 2.169 180.044 177.584 0.485 0.000 1.181 799 A CA 1.690 53.934 52.037 0.345 0.000 0.623 799 A CB -0.858 18.399 19.000 0.428 0.000 0.818 799 A HN 0.506 nan 8.150 nan 0.000 0.443 800 L N 0.029 121.389 121.223 0.228 0.000 2.027 800 L HA 0.030 4.372 4.340 0.002 0.000 0.206 800 L C 2.408 179.236 176.870 -0.070 0.000 1.074 800 L CA 2.311 56.987 54.840 -0.274 0.000 0.745 800 L CB -1.144 40.527 42.059 -0.646 0.000 0.898 800 L HN 0.292 nan 8.230 nan 0.000 0.433 801 G N -0.601 108.194 108.800 -0.010 0.000 2.418 801 G HA2 -0.249 3.713 3.960 0.002 0.000 0.217 801 G HA3 -0.249 3.713 3.960 0.002 0.000 0.217 801 G C 1.622 176.596 174.900 0.122 0.000 1.158 801 G CA 1.084 46.204 45.100 0.033 0.000 0.771 801 G HN 0.404 nan 8.290 nan 0.000 0.545 802 L N 0.812 122.126 121.223 0.152 0.000 2.056 802 L HA 0.053 4.394 4.340 0.002 0.000 0.207 802 L C 3.349 180.357 176.870 0.231 0.000 1.078 802 L CA 1.325 56.283 54.840 0.197 0.000 0.749 802 L CB -0.297 41.887 42.059 0.209 0.000 0.901 802 L HN 0.271 nan 8.230 nan 0.000 0.433 803 A N -0.805 122.172 122.820 0.261 0.000 1.902 803 A HA -0.276 4.045 4.320 0.002 0.000 0.217 803 A C 2.204 179.791 177.584 0.005 0.000 1.181 803 A CA 1.676 53.734 52.037 0.034 0.000 0.623 803 A CB -0.900 18.108 19.000 0.013 0.000 0.818 803 A HN 0.414 nan 8.150 nan 0.000 0.443 804 F N 0.298 120.208 119.950 -0.067 0.000 2.146 804 F HA -0.111 4.418 4.527 0.002 0.000 0.298 804 F C 2.413 178.191 175.800 -0.036 0.000 1.096 804 F CA 1.517 59.470 58.000 -0.079 0.000 1.275 804 F CB -0.060 38.872 39.000 -0.113 0.000 1.008 804 F HN 0.034 nan 8.300 nan 0.000 0.480 805 R N 0.512 121.039 120.500 0.046 0.000 2.075 805 R HA -0.089 4.252 4.340 0.002 0.000 0.232 805 R C 2.330 178.597 176.300 -0.055 0.000 1.126 805 R CA 1.433 57.530 56.100 -0.004 0.000 0.963 805 R CB -1.182 29.168 30.300 0.083 0.000 0.858 805 R HN 0.380 nan 8.270 nan 0.000 0.435 806 L N 0.068 121.284 121.223 -0.012 0.000 2.083 806 L HA -0.117 4.225 4.340 0.002 0.000 0.209 806 L C 2.602 179.444 176.870 -0.047 0.000 1.083 806 L CA 1.311 56.160 54.840 0.015 0.000 0.752 806 L CB -0.613 41.476 42.059 0.050 0.000 0.899 806 L HN 0.131 nan 8.230 nan 0.000 0.433 807 A N -0.386 122.347 122.820 -0.145 0.000 1.902 807 A HA -0.207 4.114 4.320 0.002 0.000 0.217 807 A C 2.305 179.776 177.584 -0.189 0.000 1.181 807 A CA 1.504 53.434 52.037 -0.178 0.000 0.623 807 A CB -0.351 18.487 19.000 -0.270 0.000 0.818 807 A HN 0.262 nan 8.150 nan 0.000 0.443 808 M N -0.369 119.037 119.600 -0.323 0.000 2.229 808 M HA -0.074 4.407 4.480 0.002 0.000 0.264 808 M C 2.413 178.698 176.300 -0.024 0.000 1.063 808 M CA 1.715 56.886 55.300 -0.215 0.000 1.114 808 M CB -1.534 30.890 32.600 -0.293 0.000 1.387 808 M HN 0.529 nan 8.290 nan 0.000 0.420 809 S N 0.570 116.257 115.700 -0.021 0.000 2.368 809 S HA -0.070 4.401 4.470 0.002 0.000 0.225 809 S C 1.991 176.610 174.600 0.032 0.000 1.030 809 S CA 0.976 59.188 58.200 0.020 0.000 0.999 809 S CB -0.102 63.118 63.200 0.033 0.000 0.844 809 S HN 0.453 nan 8.310 nan 0.000 0.459 810 L N -0.300 120.944 121.223 0.034 0.000 2.046 810 L HA -0.070 4.271 4.340 0.002 0.000 0.208 810 L C 2.409 179.307 176.870 0.046 0.000 1.077 810 L CA 1.783 56.646 54.840 0.037 0.000 0.747 810 L CB -0.710 41.373 42.059 0.040 0.000 0.896 810 L HN 0.416 nan 8.230 nan 0.000 0.432 811 Y N 0.590 120.854 120.300 -0.061 0.000 2.181 811 Y HA -0.225 4.327 4.550 0.002 0.000 0.288 811 Y C 2.209 178.087 175.900 -0.037 0.000 1.146 811 Y CA 1.650 59.717 58.100 -0.055 0.000 1.164 811 Y CB 0.029 38.437 38.460 -0.086 0.000 0.982 811 Y HN 0.018 nan 8.280 nan 0.000 0.515 812 L N -1.478 119.782 121.223 0.062 0.000 2.354 812 L HA 0.168 4.509 4.340 0.002 0.000 0.212 812 L C 2.090 178.938 176.870 -0.037 0.000 1.091 812 L CA 0.770 55.608 54.840 -0.004 0.000 0.828 812 L CB -0.196 41.908 42.059 0.075 0.000 0.973 812 L HN 0.213 nan 8.230 nan 0.000 0.461 813 A N -1.133 121.676 122.820 -0.019 0.000 2.456 813 A HA 0.474 4.795 4.320 0.002 0.000 0.237 813 A C 1.627 179.197 177.584 -0.023 0.000 1.217 813 A CA 0.552 52.579 52.037 -0.018 0.000 0.962 813 A CB 0.323 19.325 19.000 0.002 0.000 1.079 813 A HN 0.366 nan 8.150 nan 0.000 0.536 814 G N 0.117 108.899 108.800 -0.030 0.000 2.189 814 G HA2 -0.279 3.683 3.960 0.002 0.000 0.267 814 G HA3 -0.279 3.683 3.960 0.002 0.000 0.267 814 G C -0.001 174.895 174.900 -0.007 0.000 0.975 814 G CA 1.312 46.396 45.100 -0.027 0.000 0.644 814 G HN 1.383 nan 8.290 nan 0.000 0.537 815 E N -1.732 118.471 120.200 0.004 0.000 2.435 815 E HA 0.673 5.024 4.350 0.002 0.000 0.277 815 E C -1.220 175.394 176.600 0.024 0.000 1.106 815 E CA -1.289 55.118 56.400 0.012 0.000 0.868 815 E CB 0.779 30.481 29.700 0.005 0.000 1.454 815 E HN 0.390 nan 8.360 nan 0.000 0.452 816 I N 2.316 122.903 120.570 0.029 0.000 2.521 816 I HA 0.178 4.350 4.170 0.002 0.000 0.277 816 I C 0.350 176.484 176.117 0.027 0.000 1.054 816 I CA -0.418 60.907 61.300 0.042 0.000 1.117 816 I CB 1.723 39.770 38.000 0.077 0.000 1.217 816 I HN 0.746 nan 8.210 nan 0.000 0.469 817 S N 5.377 121.091 115.700 0.024 0.000 2.475 817 S HA 0.269 4.740 4.470 0.002 0.000 0.224 817 S C 0.155 174.769 174.600 0.023 0.000 1.042 817 S CA 0.007 58.218 58.200 0.017 0.000 0.935 817 S CB 0.436 63.643 63.200 0.011 0.000 0.801 817 S HN 0.420 nan 8.310 nan 0.000 0.509 818 L N 0.847 122.088 121.223 0.030 0.000 2.464 818 L HA 0.798 5.139 4.340 0.002 0.000 0.266 818 L C -1.828 175.069 176.870 0.046 0.000 0.965 818 L CA -0.895 53.966 54.840 0.034 0.000 0.833 818 L CB 2.144 44.219 42.059 0.026 0.000 1.296 818 L HN 0.286 nan 8.230 nan 0.000 0.405 819 L N 5.855 127.111 121.223 0.054 0.000 2.409 819 L HA 0.695 5.036 4.340 0.002 0.000 0.272 819 L C -1.493 175.410 176.870 0.056 0.000 0.980 819 L CA -0.086 54.793 54.840 0.065 0.000 0.826 819 L CB 1.679 43.794 42.059 0.092 0.000 1.268 819 L HN 0.583 nan 8.230 nan 0.000 0.407 820 I N 5.969 126.569 120.570 0.050 0.000 2.406 820 I HA 0.449 4.621 4.170 0.002 0.000 0.290 820 I C -1.226 174.919 176.117 0.046 0.000 0.999 820 I CA -0.656 60.671 61.300 0.044 0.000 1.124 820 I CB 1.718 39.740 38.000 0.035 0.000 1.289 820 I HN 0.405 nan 8.210 nan 0.000 0.441 821 L N 5.583 126.834 121.223 0.046 0.000 2.381 821 L HA 0.468 4.809 4.340 0.002 0.000 0.274 821 L C -0.616 176.280 176.870 0.043 0.000 0.988 821 L CA -0.366 54.502 54.840 0.046 0.000 0.824 821 L CB 1.552 43.640 42.059 0.048 0.000 1.263 821 L HN 0.403 nan 8.230 nan 0.000 0.410 822 D N 2.194 122.620 120.400 0.043 0.000 2.349 822 D HA 0.299 4.941 4.640 0.002 0.000 0.232 822 D C -0.013 176.320 176.300 0.055 0.000 1.071 822 D CA -0.324 53.703 54.000 0.045 0.000 0.832 822 D CB 0.999 41.822 40.800 0.038 0.000 1.086 822 D HN 0.504 nan 8.370 nan 0.000 0.504 823 E N 3.385 123.628 120.200 0.071 0.000 2.160 823 E HA -0.170 4.181 4.350 0.002 0.000 0.180 823 E C -1.579 175.072 176.600 0.085 0.000 1.452 823 E CA 0.426 56.889 56.400 0.105 0.000 0.683 823 E CB -0.122 29.651 29.700 0.120 0.000 1.072 823 E HN 0.475 nan 8.360 nan 0.000 0.332 824 P HA -0.125 nan 4.420 nan 0.000 0.225 824 P C 0.312 177.645 177.300 0.054 0.000 1.148 824 P CA 1.467 64.598 63.100 0.051 0.000 0.779 824 P CB 0.146 31.868 31.700 0.037 0.000 0.780 825 T N -3.441 111.161 114.554 0.081 0.000 2.924 825 T HA 0.586 4.937 4.350 0.002 0.000 0.291 825 T C -2.999 171.777 174.700 0.126 0.000 1.045 825 T CA -2.416 59.736 62.100 0.086 0.000 1.015 825 T CB 2.081 70.996 68.868 0.079 0.000 1.103 825 T HN -0.174 nan 8.240 nan 0.000 0.496 826 P HA 0.148 nan 4.420 nan 0.000 0.274 826 P C -0.774 176.592 177.300 0.109 0.000 1.237 826 P CA -0.521 62.631 63.100 0.087 0.000 0.793 826 P CB 0.261 31.990 31.700 0.048 0.000 0.977 827 Y N 3.167 123.400 120.300 -0.111 0.000 2.804 827 Y HA -0.064 4.487 4.550 0.002 0.000 0.338 827 Y C 1.423 177.246 175.900 -0.129 0.000 1.252 827 Y CA 0.564 58.480 58.100 -0.308 0.000 1.576 827 Y CB -0.916 37.362 38.460 -0.303 0.000 1.223 827 Y HN 0.305 nan 8.280 nan 0.000 0.536 828 L N 3.339 124.290 121.223 -0.452 0.000 4.040 828 L HA -0.306 4.035 4.340 0.002 0.000 0.410 828 L C -0.029 176.776 176.870 -0.108 0.000 1.187 828 L CA 0.864 55.528 54.840 -0.294 0.000 0.956 828 L CB -1.040 40.688 42.059 -0.550 0.000 2.022 828 L HN 0.629 nan 8.230 nan 0.000 0.897 829 D N 1.183 121.568 120.400 -0.025 0.000 2.338 829 D HA 0.009 4.650 4.640 0.002 0.000 0.255 829 D C 1.146 177.440 176.300 -0.009 0.000 1.237 829 D CA 0.173 54.167 54.000 -0.010 0.000 0.883 829 D CB 1.197 42.005 40.800 0.014 0.000 1.087 829 D HN 0.234 nan 8.370 nan 0.000 0.485 830 E N 3.886 124.074 120.200 -0.021 0.000 2.046 830 E HA -0.187 4.164 4.350 0.002 0.000 0.190 830 E C 1.394 177.986 176.600 -0.014 0.000 0.982 830 E CA 1.039 57.426 56.400 -0.021 0.000 0.800 830 E CB 0.216 29.902 29.700 -0.023 0.000 0.756 830 E HN 0.761 nan 8.360 nan 0.000 0.449 831 E N 0.380 120.575 120.200 -0.009 0.000 2.085 831 E HA -0.191 4.160 4.350 0.002 0.000 0.194 831 E C 2.272 178.871 176.600 -0.003 0.000 0.994 831 E CA 0.900 57.298 56.400 -0.004 0.000 0.801 831 E CB -0.448 29.253 29.700 0.002 0.000 0.743 831 E HN 0.124 nan 8.360 nan 0.000 0.453 832 R N 0.610 121.110 120.500 -0.000 0.000 2.148 832 R HA -0.032 4.310 4.340 0.002 0.000 0.227 832 R C 2.576 178.869 176.300 -0.012 0.000 1.103 832 R CA 1.180 57.281 56.100 0.000 0.000 0.983 832 R CB -0.337 29.969 30.300 0.011 0.000 0.874 832 R HN 0.206 nan 8.270 nan 0.000 0.451 833 R N 1.392 121.884 120.500 -0.014 0.000 2.070 833 R HA -0.157 4.184 4.340 0.002 0.000 0.233 833 R C 2.316 178.595 176.300 -0.034 0.000 1.137 833 R CA 1.670 57.752 56.100 -0.029 0.000 0.945 833 R CB -0.226 30.054 30.300 -0.033 0.000 0.845 833 R HN 0.075 nan 8.270 nan 0.000 0.430 834 R N 0.497 120.981 120.500 -0.027 0.000 2.091 834 R HA -0.189 4.153 4.340 0.002 0.000 0.238 834 R C 2.123 178.403 176.300 -0.033 0.000 1.136 834 R CA 2.037 58.121 56.100 -0.026 0.000 0.959 834 R CB -0.170 30.120 30.300 -0.017 0.000 0.856 834 R HN 0.039 nan 8.270 nan 0.000 0.437 835 K N 0.758 121.138 120.400 -0.033 0.000 2.057 835 K HA -0.121 4.200 4.320 0.002 0.000 0.206 835 K C 1.954 178.498 176.600 -0.092 0.000 1.050 835 K CA 1.109 57.365 56.287 -0.052 0.000 0.935 835 K CB -0.541 31.939 32.500 -0.034 0.000 0.715 835 K HN 0.215 nan 8.250 nan 0.000 0.439 836 L N 0.730 121.906 121.223 -0.077 0.000 2.083 836 L HA -0.021 4.320 4.340 0.002 0.000 0.209 836 L C 1.954 178.775 176.870 -0.083 0.000 1.083 836 L CA 1.591 56.376 54.840 -0.092 0.000 0.752 836 L CB -0.363 41.661 42.059 -0.059 0.000 0.899 836 L HN 0.273 nan 8.230 nan 0.000 0.433 837 I N -1.099 119.435 120.570 -0.061 0.000 2.179 837 I HA -0.315 3.856 4.170 0.002 0.000 0.242 837 I C 2.199 178.288 176.117 -0.046 0.000 1.088 837 I CA 1.734 63.006 61.300 -0.047 0.000 1.357 837 I CB -0.634 37.343 38.000 -0.037 0.000 1.051 837 I HN 0.271 nan 8.210 nan 0.000 0.409 838 T N 1.108 115.630 114.554 -0.054 0.000 2.746 838 T HA -0.135 4.216 4.350 0.002 0.000 0.267 838 T C 1.892 176.554 174.700 -0.065 0.000 1.039 838 T CA 1.375 63.448 62.100 -0.046 0.000 1.142 838 T CB -0.249 68.593 68.868 -0.042 0.000 0.866 838 T HN 0.254 nan 8.240 nan 0.000 0.444 839 I N 0.420 120.900 120.570 -0.150 0.000 2.315 839 I HA -0.148 4.023 4.170 0.002 0.000 0.248 839 I C 2.463 178.549 176.117 -0.053 0.000 1.117 839 I CA 1.180 62.337 61.300 -0.238 0.000 1.404 839 I CB -0.321 37.353 38.000 -0.542 0.000 1.071 839 I HN 0.260 nan 8.210 nan 0.000 0.419 840 M N 0.060 119.636 119.600 -0.041 0.000 2.086 840 M HA -0.221 4.261 4.480 0.002 0.000 0.261 840 M C 2.151 178.464 176.300 0.023 0.000 1.067 840 M CA 1.930 57.234 55.300 0.005 0.000 1.116 840 M CB -0.350 32.243 32.600 -0.012 0.000 1.348 840 M HN 0.147 nan 8.290 nan 0.000 0.407 841 E N -0.256 119.950 120.200 0.010 0.000 2.072 841 E HA -0.142 4.210 4.350 0.002 0.000 0.191 841 E C 2.024 178.648 176.600 0.040 0.000 0.985 841 E CA 0.940 57.349 56.400 0.015 0.000 0.801 841 E CB 0.022 29.726 29.700 0.005 0.000 0.750 841 E HN 0.479 nan 8.360 nan 0.000 0.452 842 R N -1.337 119.205 120.500 0.069 0.000 2.237 842 R HA 0.048 4.389 4.340 0.002 0.000 0.195 842 R C 1.226 177.644 176.300 0.195 0.000 0.956 842 R CA 0.570 56.738 56.100 0.113 0.000 1.029 842 R CB 0.319 30.690 30.300 0.118 0.000 0.972 842 R HN 0.220 nan 8.270 nan 0.000 0.493 843 Y N -0.061 120.289 120.300 0.084 0.000 2.846 843 Y HA 0.203 4.755 4.550 0.002 0.000 0.258 843 Y C 1.695 177.658 175.900 0.105 0.000 1.077 843 Y CA 0.023 58.211 58.100 0.145 0.000 1.270 843 Y CB 0.099 38.763 38.460 0.340 0.000 1.476 843 Y HN -0.233 nan 8.280 nan 0.000 0.460 844 L N 0.860 122.261 121.223 0.296 0.000 2.131 844 L HA -0.207 4.135 4.340 0.002 0.000 0.210 844 L C 1.964 178.863 176.870 0.048 0.000 1.092 844 L CA 1.561 56.508 54.840 0.178 0.000 0.759 844 L CB -0.489 41.664 42.059 0.156 0.000 0.903 844 L HN 0.172 nan 8.230 nan 0.000 0.435 845 K N 0.435 120.852 120.400 0.029 0.000 2.360 845 K HA -0.146 4.175 4.320 0.002 0.000 0.201 845 K C 1.734 178.317 176.600 -0.028 0.000 1.046 845 K CA 0.984 57.272 56.287 0.001 0.000 0.945 845 K CB 0.050 32.549 32.500 -0.001 0.000 0.750 845 K HN 0.342 nan 8.250 nan 0.000 0.464 846 K N 0.226 120.580 120.400 -0.076 0.000 2.426 846 K HA 0.123 4.445 4.320 0.002 0.000 0.193 846 K C 0.365 176.901 176.600 -0.107 0.000 1.028 846 K CA 0.144 56.366 56.287 -0.108 0.000 1.047 846 K CB 0.325 32.721 32.500 -0.173 0.000 0.821 846 K HN 0.067 nan 8.250 nan 0.000 0.513 847 I N 2.066 122.586 120.570 -0.084 0.000 2.474 847 I HA 0.033 4.205 4.170 0.002 0.000 0.287 847 I C -1.526 174.586 176.117 -0.010 0.000 1.048 847 I CA -2.114 59.160 61.300 -0.043 0.000 1.383 847 I CB 1.061 39.064 38.000 0.006 0.000 1.412 847 I HN -0.173 nan 8.210 nan 0.000 0.531 848 P HA -0.192 nan 4.420 nan 0.000 0.216 848 P C -0.181 177.132 177.300 0.021 0.000 1.157 848 P CA 1.349 64.453 63.100 0.007 0.000 0.880 848 P CB 0.164 31.867 31.700 0.005 0.000 0.791 849 Q N -1.081 118.735 119.800 0.026 0.000 2.284 849 Q HA 0.486 4.828 4.340 0.002 0.000 0.269 849 Q C -2.058 173.968 176.000 0.043 0.000 1.026 849 Q CA -0.651 55.173 55.803 0.036 0.000 0.831 849 Q CB 2.102 30.856 28.738 0.027 0.000 1.322 849 Q HN -0.278 nan 8.270 nan 0.000 0.419 850 V N 5.084 125.029 119.914 0.052 0.000 2.588 850 V HA 0.547 4.669 4.120 0.002 0.000 0.304 850 V C -0.635 175.491 176.094 0.052 0.000 1.042 850 V CA -0.572 61.761 62.300 0.056 0.000 0.877 850 V CB 1.998 33.859 31.823 0.063 0.000 0.996 850 V HN 0.734 nan 8.190 nan 0.000 0.425 851 I N 5.571 126.169 120.570 0.046 0.000 2.390 851 I HA 0.449 4.621 4.170 0.002 0.000 0.283 851 I C -0.682 175.459 176.117 0.039 0.000 1.016 851 I CA -0.270 61.055 61.300 0.040 0.000 1.151 851 I CB 1.577 39.596 38.000 0.032 0.000 1.293 851 I HN 0.387 nan 8.210 nan 0.000 0.458 852 L N 7.857 129.102 121.223 0.037 0.000 2.294 852 L HA 0.555 4.896 4.340 0.002 0.000 0.283 852 L C -0.881 176.005 176.870 0.027 0.000 1.015 852 L CA -0.637 54.221 54.840 0.031 0.000 0.831 852 L CB 1.350 43.423 42.059 0.025 0.000 1.217 852 L HN 0.272 nan 8.230 nan 0.000 0.420 853 V N 4.187 124.119 119.914 0.031 0.000 2.370 853 V HA 0.575 4.696 4.120 0.002 0.000 0.279 853 V C 0.048 176.166 176.094 0.039 0.000 1.029 853 V CA -0.116 62.204 62.300 0.034 0.000 0.870 853 V CB 1.317 33.162 31.823 0.037 0.000 0.984 853 V HN 0.808 nan 8.190 nan 0.000 0.451 854 S N 1.827 117.545 115.700 0.030 0.000 2.570 854 S HA 0.450 4.922 4.470 0.002 0.000 0.270 854 S C 0.306 174.916 174.600 0.017 0.000 1.149 854 S CA -0.344 57.866 58.200 0.016 0.000 0.837 854 S CB 1.356 64.510 63.200 -0.076 0.000 1.124 854 S HN 1.007 nan 8.310 nan 0.000 0.465 855 H N 0.465 119.583 119.070 0.080 0.000 2.544 855 H HA 0.375 4.932 4.556 0.003 0.000 0.269 855 H C 0.201 175.576 175.328 0.078 0.000 0.970 855 H CA 0.246 56.359 56.048 0.107 0.000 1.219 855 H CB -0.035 29.861 29.762 0.223 0.000 1.421 855 H HN 0.359 nan 8.280 nan 0.000 0.555 856 D N 1.684 121.683 120.400 -0.669 0.000 2.359 856 D HA -0.023 4.619 4.640 0.002 0.000 0.250 856 D C 0.694 176.891 176.300 -0.171 0.000 1.264 856 D CA -0.063 53.668 54.000 -0.448 0.000 0.911 856 D CB 0.555 41.034 40.800 -0.535 0.000 1.056 856 D HN 0.293 nan 8.370 nan 0.000 0.499 857 E N 2.573 122.722 120.200 -0.085 0.000 2.265 857 E HA -0.148 4.203 4.350 0.002 0.000 0.196 857 E C 0.969 177.541 176.600 -0.047 0.000 0.996 857 E CA 0.740 57.114 56.400 -0.043 0.000 0.832 857 E CB 0.329 30.021 29.700 -0.013 0.000 0.756 857 E HN 0.595 nan 8.360 nan 0.000 0.491 858 E N 0.279 120.442 120.200 -0.061 0.000 2.478 858 E HA -0.048 4.303 4.350 0.002 0.000 0.198 858 E C 1.869 178.438 176.600 -0.052 0.000 1.046 858 E CA 0.221 56.591 56.400 -0.050 0.000 0.870 858 E CB -0.013 29.657 29.700 -0.050 0.000 0.818 858 E HN 0.353 nan 8.360 nan 0.000 0.527 859 L N 0.180 121.365 121.223 -0.064 0.000 2.558 859 L HA 0.049 4.390 4.340 0.002 0.000 0.225 859 L C 2.078 178.925 176.870 -0.038 0.000 1.128 859 L CA 0.183 54.990 54.840 -0.054 0.000 0.868 859 L CB -0.083 41.935 42.059 -0.067 0.000 1.006 859 L HN -0.023 nan 8.230 nan 0.000 0.454 860 K N 0.428 120.808 120.400 -0.034 0.000 2.032 860 K HA -0.188 4.133 4.320 0.002 0.000 0.209 860 K C 1.353 177.938 176.600 -0.026 0.000 1.048 860 K CA 1.576 57.848 56.287 -0.024 0.000 0.927 860 K CB -0.116 32.373 32.500 -0.018 0.000 0.712 860 K HN 0.259 nan 8.250 nan 0.000 0.441 861 D N 0.347 120.731 120.400 -0.027 0.000 2.263 861 D HA -0.099 4.543 4.640 0.002 0.000 0.208 861 D C 1.441 177.723 176.300 -0.030 0.000 0.971 861 D CA 0.864 54.848 54.000 -0.027 0.000 0.867 861 D CB 0.028 40.814 40.800 -0.023 0.000 0.929 861 D HN 0.226 nan 8.370 nan 0.000 0.492 862 A N -0.033 122.770 122.820 -0.029 0.000 2.251 862 A HA 0.462 4.783 4.320 0.002 0.000 0.209 862 A C 1.158 178.724 177.584 -0.029 0.000 1.187 862 A CA 0.306 52.327 52.037 -0.027 0.000 0.823 862 A CB 0.087 19.072 19.000 -0.025 0.000 0.846 862 A HN 0.172 nan 8.150 nan 0.000 0.486 863 A N -0.519 122.280 122.820 -0.034 0.000 2.264 863 A HA 0.516 4.837 4.320 0.002 0.000 0.304 863 A C 0.355 177.889 177.584 -0.082 0.000 1.100 863 A CA -0.218 51.798 52.037 -0.036 0.000 0.839 863 A CB 0.521 19.511 19.000 -0.017 0.000 1.121 863 A HN 0.212 nan 8.150 nan 0.000 0.496 864 D N -0.669 119.656 120.400 -0.125 0.000 2.301 864 D HA 0.080 4.721 4.640 0.002 0.000 0.206 864 D C -0.283 175.636 176.300 -0.635 0.000 0.979 864 D CA 1.172 54.973 54.000 -0.333 0.000 0.874 864 D CB 0.136 40.744 40.800 -0.321 0.000 0.968 864 D HN 0.587 nan 8.370 nan 0.000 0.510 865 H N -0.479 118.592 119.070 0.001 0.000 2.894 865 H HA 0.419 4.976 4.556 0.001 0.000 0.367 865 H C -0.888 174.441 175.328 0.001 0.000 1.144 865 H CA -0.506 55.543 56.048 0.001 0.000 1.180 865 H CB 2.359 32.123 29.762 0.003 0.000 1.758 865 H HN -0.289 nan 8.280 nan 0.000 0.541 866 V N 4.580 124.558 119.914 0.107 0.000 2.531 866 V HA 0.415 4.536 4.120 0.002 0.000 0.301 866 V C 0.001 176.127 176.094 0.054 0.000 1.034 866 V CA -0.521 61.815 62.300 0.059 0.000 0.865 866 V CB 1.982 33.821 31.823 0.028 0.000 0.995 866 V HN 0.532 nan 8.190 nan 0.000 0.424 867 I N 4.328 124.924 120.570 0.042 0.000 2.498 867 I HA 0.608 4.779 4.170 0.002 0.000 0.290 867 I C -0.322 175.810 176.117 0.025 0.000 1.032 867 I CA -0.744 60.575 61.300 0.031 0.000 1.073 867 I CB 2.267 40.283 38.000 0.026 0.000 1.251 867 I HN 0.535 nan 8.210 nan 0.000 0.426 868 R N 6.676 127.189 120.500 0.022 0.000 2.393 868 R HA 0.708 5.049 4.340 0.002 0.000 0.310 868 R C -1.567 174.745 176.300 0.020 0.000 0.968 868 R CA -0.216 55.896 56.100 0.021 0.000 0.867 868 R CB 0.991 31.303 30.300 0.020 0.000 1.124 868 R HN 0.586 nan 8.270 nan 0.000 0.450 869 I N 3.785 124.368 120.570 0.022 0.000 2.406 869 I HA 0.392 4.564 4.170 0.002 0.000 0.290 869 I C -0.578 175.551 176.117 0.021 0.000 0.999 869 I CA -0.619 60.692 61.300 0.019 0.000 1.124 869 I CB 2.028 40.039 38.000 0.018 0.000 1.289 869 I HN 0.820 nan 8.210 nan 0.000 0.441 870 S N 5.968 121.678 115.700 0.017 0.000 2.569 870 S HA 0.626 5.097 4.470 0.002 0.000 0.280 870 S C -1.012 173.595 174.600 0.012 0.000 1.111 870 S CA -0.866 57.344 58.200 0.017 0.000 0.887 870 S CB 2.219 65.430 63.200 0.018 0.000 1.095 870 S HN 0.444 nan 8.310 nan 0.000 0.476 871 L N 2.205 123.434 121.223 0.010 0.000 2.315 871 L HA 0.540 4.881 4.340 0.002 0.000 0.283 871 L C -0.708 176.166 176.870 0.007 0.000 1.089 871 L CA 0.631 55.475 54.840 0.007 0.000 0.833 871 L CB 0.114 42.175 42.059 0.004 0.000 1.170 871 L HN 0.703 nan 8.230 nan 0.000 0.442 872 E N 5.258 125.462 120.200 0.006 0.000 2.241 872 E HA 0.171 4.522 4.350 0.002 0.000 0.263 872 E C -0.316 176.286 176.600 0.004 0.000 0.882 872 E CA -0.409 55.994 56.400 0.005 0.000 0.769 872 E CB 1.282 30.986 29.700 0.006 0.000 1.185 872 E HN 0.703 nan 8.360 nan 0.000 0.415 873 N N 2.157 120.859 118.700 0.003 0.000 2.721 873 N HA -0.306 4.436 4.740 0.002 0.000 0.249 873 N C 0.691 176.202 175.510 0.002 0.000 1.072 873 N CA 0.728 53.780 53.050 0.002 0.000 0.710 873 N CB -0.617 37.871 38.487 0.002 0.000 0.993 873 N HN 0.938 nan 8.380 nan 0.000 0.547 874 G N -1.952 106.849 108.800 0.001 0.000 2.184 874 G HA2 -0.286 3.675 3.960 0.002 0.000 0.264 874 G HA3 -0.286 3.675 3.960 0.002 0.000 0.264 874 G C -0.120 174.780 174.900 0.001 0.000 0.975 874 G CA 0.622 45.722 45.100 0.000 0.000 0.642 874 G HN 0.573 nan 8.290 nan 0.000 0.536 875 S N -0.452 115.249 115.700 0.002 0.000 2.542 875 S HA 0.715 5.187 4.470 0.002 0.000 0.293 875 S C 0.165 174.767 174.600 0.004 0.000 1.089 875 S CA -0.198 58.004 58.200 0.002 0.000 0.961 875 S CB 1.928 65.129 63.200 0.002 0.000 1.062 875 S HN 0.489 nan 8.310 nan 0.000 0.483 876 S N 2.146 117.848 115.700 0.004 0.000 2.549 876 S HA 0.266 4.738 4.470 0.002 0.000 0.279 876 S C -0.075 174.529 174.600 0.006 0.000 1.321 876 S CA -0.177 58.026 58.200 0.006 0.000 1.054 876 S CB 0.271 63.475 63.200 0.006 0.000 0.899 876 S HN 0.545 nan 8.310 nan 0.000 0.497 877 K N 2.565 122.970 120.400 0.008 0.000 2.426 877 K HA 0.500 4.822 4.320 0.002 0.000 0.254 877 K C -1.513 175.093 176.600 0.009 0.000 0.936 877 K CA -0.595 55.697 56.287 0.007 0.000 0.801 877 K CB 1.164 33.668 32.500 0.008 0.000 1.139 877 K HN 0.388 nan 8.250 nan 0.000 0.424 878 V N 3.632 123.551 119.914 0.008 0.000 2.439 878 V HA 0.275 4.397 4.120 0.002 0.000 0.282 878 V C -0.290 175.810 176.094 0.010 0.000 1.039 878 V CA -0.462 61.843 62.300 0.009 0.000 0.913 878 V CB 1.305 33.132 31.823 0.007 0.000 0.983 878 V HN 0.812 nan 8.190 nan 0.000 0.460 879 E N 3.936 124.143 120.200 0.012 0.000 2.220 879 E HA 0.429 4.780 4.350 0.002 0.000 0.256 879 E C -1.459 175.150 176.600 0.016 0.000 0.881 879 E CA -0.577 55.831 56.400 0.013 0.000 0.766 879 E CB 1.999 31.707 29.700 0.013 0.000 1.187 879 E HN 0.481 nan 8.360 nan 0.000 0.419 880 V N 5.594 125.517 119.914 0.015 0.000 2.427 880 V HA 0.020 4.141 4.120 0.002 0.000 0.268 880 V C 1.107 177.216 176.094 0.025 0.000 1.046 880 V CA -0.030 62.282 62.300 0.021 0.000 0.970 880 V CB 1.050 32.883 31.823 0.017 0.000 1.001 880 V HN 0.677 nan 8.190 nan 0.000 0.476 881 V N 3.753 123.685 119.914 0.030 0.000 2.500 881 V HA 0.080 4.202 4.120 0.002 0.000 0.243 881 V C 0.918 177.031 176.094 0.032 0.000 1.039 881 V CA 1.479 63.795 62.300 0.026 0.000 1.053 881 V CB 0.351 32.187 31.823 0.022 0.000 0.695 881 V HN 0.982 nan 8.190 nan 0.000 0.463 882 S N 0.000 115.731 115.700 0.052 0.000 2.498 882 S HA 0.000 4.471 4.470 0.002 0.000 0.327 882 S CA 0.000 58.242 58.200 0.069 0.000 1.107 882 S CB 0.000 63.218 63.200 0.030 0.000 0.593 882 S HN 0.000 nan 8.310 nan 0.000 0.517