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 3omc_1_A DATA FIRST_RESID 681 DATA SEQUENCE SYKPVFVTEI TDDLHFYVQD VETGTQLEKL MENMRNDIAS HPPVEGSYAP DATA SEQUENCE RRGEFCIAKF VDGEWYRARV EKVESPAKIH VFYIDYGNRE VLPSTRLGTL DATA SEQUENCE SPAFSTRVLP AQATEYAFAF IQVPQDDDAR TDAVDSVVRD IQNTQCLLNV DATA SEQUENCE EHLSAGCPHV TLQFADSKGD VGLGLVKEGL VMVEVRKEKQ FQKVITEYLN DATA SEQUENCE AQESAKSARL NLWRYGD 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 681 S HA 0.000 nan 4.470 nan 0.000 0.327 681 S C 0.000 174.580 174.600 -0.034 0.000 1.055 681 S CA 0.000 58.217 58.200 0.028 0.000 1.107 681 S CB 0.000 63.211 63.200 0.018 0.000 0.593 682 Y N 2.195 122.506 120.300 0.019 0.000 2.393 682 Y HA 0.542 5.179 4.550 0.145 0.000 0.338 682 Y C 1.049 176.956 175.900 0.011 0.000 1.029 682 Y CA 0.558 58.663 58.100 0.010 0.000 1.239 682 Y CB 0.731 39.200 38.460 0.015 0.000 1.170 682 Y HN 0.939 nan 8.280 nan 0.000 0.515 683 K N 5.696 126.151 120.400 0.091 0.000 2.138 683 K HA 0.531 4.941 4.320 0.151 0.000 0.263 683 K C -3.066 173.587 176.600 0.088 0.000 0.965 683 K CA -2.343 53.988 56.287 0.072 0.000 0.868 683 K CB 0.261 32.780 32.500 0.032 0.000 1.083 683 K HN 0.417 nan 8.250 nan 0.000 0.443 684 P HA 0.267 nan 4.420 nan 0.000 0.276 684 P C -0.416 176.944 177.300 0.099 0.000 1.235 684 P CA -0.155 63.000 63.100 0.092 0.000 0.772 684 P CB 0.757 32.509 31.700 0.087 0.000 0.871 685 V N 1.120 121.099 119.914 0.109 0.000 3.040 685 V HA 0.628 4.839 4.120 0.151 0.000 0.312 685 V C -1.141 175.059 176.094 0.177 0.000 1.115 685 V CA -1.214 61.167 62.300 0.136 0.000 0.998 685 V CB 2.263 34.158 31.823 0.120 0.000 1.042 685 V HN 0.310 nan 8.190 nan 0.000 0.433 686 F N 2.627 122.608 119.950 0.051 0.000 2.388 686 F HA 0.743 5.372 4.527 0.171 0.000 0.358 686 F C -0.104 175.736 175.800 0.066 0.000 1.122 686 F CA -0.686 57.343 58.000 0.047 0.000 1.056 686 F CB 1.583 40.601 39.000 0.030 0.000 1.155 686 F HN 0.508 nan 8.300 nan 0.000 0.461 687 V N 6.399 126.067 119.914 -0.411 0.000 2.455 687 V HA 0.128 4.339 4.120 0.151 0.000 0.273 687 V C 0.807 176.761 176.094 -0.233 0.000 1.045 687 V CA 0.613 62.789 62.300 -0.206 0.000 0.976 687 V CB 0.771 32.456 31.823 -0.229 0.000 0.993 687 V HN 0.982 nan 8.190 nan 0.000 0.475 688 T N 1.256 115.852 114.554 0.070 0.000 3.045 688 T HA 0.249 4.689 4.350 0.151 0.000 0.239 688 T C 0.403 175.191 174.700 0.147 0.000 1.008 688 T CA -0.012 62.188 62.100 0.167 0.000 1.143 688 T CB 0.479 69.492 68.868 0.242 0.000 0.894 688 T HN 0.520 nan 8.240 nan 0.000 0.451 689 E N 0.833 121.158 120.200 0.208 0.000 2.314 689 E HA 0.529 4.969 4.350 0.151 0.000 0.272 689 E C -1.285 175.489 176.600 0.290 0.000 0.884 689 E CA -0.754 55.778 56.400 0.220 0.000 0.753 689 E CB 2.490 32.315 29.700 0.208 0.000 1.213 689 E HN 0.232 nan 8.360 nan 0.000 0.432 690 I N 1.815 122.519 120.570 0.223 0.000 2.378 690 I HA 0.224 4.484 4.170 0.151 0.000 0.291 690 I C 0.922 177.168 176.117 0.215 0.000 0.992 690 I CA -0.669 60.772 61.300 0.235 0.000 1.154 690 I CB 1.048 39.149 38.000 0.168 0.000 1.315 690 I HN 0.437 nan 8.210 nan 0.000 0.448 691 T N 0.365 115.055 114.554 0.226 0.000 2.874 691 T HA 0.257 4.698 4.350 0.151 0.000 0.281 691 T C 0.696 175.469 174.700 0.122 0.000 0.994 691 T CA -0.524 61.677 62.100 0.168 0.000 1.015 691 T CB 1.398 70.348 68.868 0.137 0.000 1.028 691 T HN 0.455 nan 8.240 nan 0.000 0.523 692 D N 0.156 120.605 120.400 0.082 0.000 2.350 692 D HA -0.018 4.712 4.640 0.151 0.000 0.216 692 D C 0.600 176.929 176.300 0.049 0.000 0.968 692 D CA 0.799 54.837 54.000 0.062 0.000 0.894 692 D CB 0.026 40.853 40.800 0.045 0.000 0.909 692 D HN 0.602 nan 8.370 nan 0.000 0.520 693 D N 0.024 120.439 120.400 0.024 0.000 2.463 693 D HA 0.070 4.800 4.640 0.151 0.000 0.224 693 D C 0.860 177.226 176.300 0.110 0.000 1.174 693 D CA -0.345 53.660 54.000 0.007 0.000 0.829 693 D CB 0.770 41.505 40.800 -0.108 0.000 0.993 693 D HN -0.067 nan 8.370 nan 0.000 0.497 694 L N 0.969 122.299 121.223 0.177 0.000 3.865 694 L HA -0.254 4.176 4.340 0.151 0.000 0.408 694 L C -0.416 176.695 176.870 0.402 0.000 1.209 694 L CA 0.959 55.980 54.840 0.301 0.000 0.940 694 L CB -1.760 40.475 42.059 0.293 0.000 1.971 694 L HN 0.327 nan 8.230 nan 0.000 0.899 695 H N -0.764 118.333 119.070 0.046 0.000 2.523 695 H HA 0.793 5.427 4.556 0.131 0.000 0.345 695 H C -0.158 175.168 175.328 -0.005 0.000 1.261 695 H CA -0.115 55.842 56.048 -0.152 0.000 1.343 695 H CB 1.139 30.727 29.762 -0.289 0.000 1.650 695 H HN 0.202 nan 8.280 nan 0.000 0.591 696 F N -1.569 118.285 119.950 -0.160 0.000 2.678 696 F HA 0.412 5.022 4.527 0.138 0.000 0.308 696 F C -2.056 173.618 175.800 -0.210 0.000 1.118 696 F CA -1.250 56.685 58.000 -0.107 0.000 0.959 696 F CB 0.761 39.689 39.000 -0.120 0.000 1.305 696 F HN 0.286 nan 8.300 nan 0.000 0.443 697 Y N 1.537 121.947 120.300 0.183 0.000 2.387 697 Y HA 0.701 5.335 4.550 0.141 0.000 0.336 697 Y C 0.073 176.081 175.900 0.180 0.000 1.067 697 Y CA -1.009 57.149 58.100 0.098 0.000 1.114 697 Y CB 2.152 40.666 38.460 0.091 0.000 1.208 697 Y HN 0.700 nan 8.280 nan 0.000 0.458 698 V N 0.073 120.163 119.914 0.294 0.000 2.962 698 V HA 0.642 4.852 4.120 0.151 0.000 0.313 698 V C -1.211 174.994 176.094 0.186 0.000 1.099 698 V CA -1.037 61.417 62.300 0.257 0.000 0.971 698 V CB 2.074 34.075 31.823 0.297 0.000 1.028 698 V HN 0.791 nan 8.190 nan 0.000 0.430 699 Q N 1.212 121.114 119.800 0.170 0.000 2.274 699 Q HA 0.479 4.909 4.340 0.151 0.000 0.260 699 Q C -1.476 174.599 176.000 0.125 0.000 0.974 699 Q CA -0.798 55.066 55.803 0.101 0.000 0.876 699 Q CB 1.978 30.736 28.738 0.034 0.000 1.297 699 Q HN 0.783 nan 8.270 nan 0.000 0.446 700 D N 1.656 122.109 120.400 0.087 0.000 2.343 700 D HA -0.002 4.728 4.640 0.151 0.000 0.255 700 D C 0.847 177.187 176.300 0.067 0.000 1.187 700 D CA -0.004 54.046 54.000 0.083 0.000 0.875 700 D CB 1.584 42.424 40.800 0.066 0.000 1.136 700 D HN 0.263 nan 8.370 nan 0.000 0.469 701 V N 3.187 123.150 119.914 0.082 0.000 2.407 701 V HA -0.218 3.992 4.120 0.151 0.000 0.248 701 V C 2.040 178.158 176.094 0.039 0.000 1.055 701 V CA 1.464 63.803 62.300 0.066 0.000 1.049 701 V CB -0.266 31.609 31.823 0.086 0.000 0.662 701 V HN 0.531 nan 8.190 nan 0.000 0.455 702 E N 0.584 120.809 120.200 0.041 0.000 2.265 702 E HA -0.154 4.286 4.350 0.151 0.000 0.196 702 E C 2.018 178.631 176.600 0.021 0.000 0.996 702 E CA 1.690 58.109 56.400 0.031 0.000 0.832 702 E CB -0.383 29.337 29.700 0.033 0.000 0.756 702 E HN 0.819 nan 8.360 nan 0.000 0.491 703 T N -3.560 111.005 114.554 0.019 0.000 3.085 703 T HA 0.293 4.734 4.350 0.151 0.000 0.264 703 T C 1.726 176.425 174.700 -0.002 0.000 1.019 703 T CA 0.264 62.370 62.100 0.010 0.000 0.910 703 T CB 0.519 69.394 68.868 0.013 0.000 1.059 703 T HN 0.073 nan 8.240 nan 0.000 0.542 704 G N 2.722 111.517 108.800 -0.008 0.000 2.440 704 G HA2 -0.249 3.801 3.960 0.151 0.000 0.218 704 G HA3 -0.249 3.801 3.960 0.151 0.000 0.218 704 G C 1.745 176.630 174.900 -0.025 0.000 1.154 704 G CA 1.659 46.740 45.100 -0.032 0.000 0.767 704 G HN 0.659 nan 8.290 nan 0.000 0.552 705 T N -1.384 113.163 114.554 -0.012 0.000 2.904 705 T HA -0.051 4.390 4.350 0.151 0.000 0.267 705 T C 2.274 176.974 174.700 -0.000 0.000 1.059 705 T CA 1.559 63.655 62.100 -0.007 0.000 1.137 705 T CB -0.214 68.653 68.868 -0.002 0.000 0.879 705 T HN 0.329 nan 8.240 nan 0.000 0.467 706 Q N 0.734 120.536 119.800 0.003 0.000 2.050 706 Q HA 0.109 4.539 4.340 0.151 0.000 0.202 706 Q C 2.239 178.246 176.000 0.013 0.000 0.980 706 Q CA 1.323 57.132 55.803 0.010 0.000 0.840 706 Q CB -0.599 28.146 28.738 0.011 0.000 0.898 706 Q HN 0.441 nan 8.270 nan 0.000 0.424 707 L N 0.854 122.079 121.223 0.004 0.000 2.012 707 L HA -0.232 4.199 4.340 0.151 0.000 0.210 707 L C 2.146 179.022 176.870 0.011 0.000 1.073 707 L CA 2.070 56.914 54.840 0.007 0.000 0.748 707 L CB -0.533 41.516 42.059 -0.016 0.000 0.891 707 L HN 0.164 nan 8.230 nan 0.000 0.431 708 E N 0.063 120.265 120.200 0.002 0.000 2.077 708 E HA -0.275 4.166 4.350 0.151 0.000 0.193 708 E C 2.286 178.883 176.600 -0.004 0.000 0.989 708 E CA 1.777 58.177 56.400 0.000 0.000 0.800 708 E CB -0.282 29.414 29.700 -0.007 0.000 0.746 708 E HN 0.522 nan 8.360 nan 0.000 0.452 709 K N -0.353 120.050 120.400 0.004 0.000 2.026 709 K HA -0.164 4.246 4.320 0.151 0.000 0.208 709 K C 2.196 178.808 176.600 0.020 0.000 1.048 709 K CA 1.380 57.674 56.287 0.011 0.000 0.929 709 K CB -0.325 32.187 32.500 0.020 0.000 0.713 709 K HN 0.219 nan 8.250 nan 0.000 0.439 710 L N 0.943 122.186 121.223 0.033 0.000 2.042 710 L HA -0.194 4.237 4.340 0.151 0.000 0.210 710 L C 2.243 179.085 176.870 -0.045 0.000 1.076 710 L CA 1.574 56.450 54.840 0.060 0.000 0.749 710 L CB -0.288 41.823 42.059 0.088 0.000 0.893 710 L HN 0.278 nan 8.230 nan 0.000 0.432 711 M N -0.828 118.738 119.600 -0.056 0.000 2.117 711 M HA -0.188 4.383 4.480 0.151 0.000 0.262 711 M C 2.189 178.400 176.300 -0.149 0.000 1.065 711 M CA 1.563 56.791 55.300 -0.120 0.000 1.114 711 M CB -1.146 31.406 32.600 -0.080 0.000 1.361 711 M HN 0.351 nan 8.290 nan 0.000 0.408 712 E N 0.142 120.289 120.200 -0.090 0.000 2.051 712 E HA -0.194 4.246 4.350 0.151 0.000 0.192 712 E C 1.787 178.329 176.600 -0.096 0.000 0.991 712 E CA 1.430 57.784 56.400 -0.077 0.000 0.799 712 E CB -0.278 29.400 29.700 -0.037 0.000 0.748 712 E HN 0.643 nan 8.360 nan 0.000 0.449 713 N N 0.421 119.074 118.700 -0.078 0.000 2.142 713 N HA -0.122 4.708 4.740 0.151 0.000 0.186 713 N C 1.924 177.248 175.510 -0.310 0.000 1.023 713 N CA 0.824 53.850 53.050 -0.041 0.000 0.852 713 N CB -0.064 38.520 38.487 0.160 0.000 0.998 713 N HN 0.094 nan 8.380 nan 0.000 0.424 714 M N 1.066 120.198 119.600 -0.780 0.000 2.086 714 M HA -0.151 4.419 4.480 0.151 0.000 0.261 714 M C 1.836 177.769 176.300 -0.611 0.000 1.067 714 M CA 1.630 56.089 55.300 -1.403 0.000 1.116 714 M CB 0.085 31.983 32.600 -1.171 0.000 1.348 714 M HN 0.051 nan 8.290 nan 0.000 0.407 715 R N -0.285 120.006 120.500 -0.348 0.000 2.092 715 R HA -0.117 4.314 4.340 0.151 0.000 0.231 715 R C 1.968 178.194 176.300 -0.123 0.000 1.119 715 R CA 1.572 57.562 56.100 -0.183 0.000 0.970 715 R CB -0.571 29.665 30.300 -0.107 0.000 0.864 715 R HN 0.444 nan 8.270 nan 0.000 0.440 716 N N 0.988 119.624 118.700 -0.106 0.000 2.120 716 N HA -0.195 4.635 4.740 0.151 0.000 0.188 716 N C 1.314 176.817 175.510 -0.012 0.000 1.024 716 N CA 1.666 54.691 53.050 -0.042 0.000 0.852 716 N CB -0.206 38.273 38.487 -0.014 0.000 1.003 716 N HN 0.121 nan 8.380 nan 0.000 0.424 717 D N -0.629 119.759 120.400 -0.021 0.000 2.144 717 D HA 0.002 4.732 4.640 0.151 0.000 0.200 717 D C 1.934 178.281 176.300 0.078 0.000 0.978 717 D CA 0.788 54.845 54.000 0.095 0.000 0.833 717 D CB -0.019 40.890 40.800 0.182 0.000 0.961 717 D HN 0.332 nan 8.370 nan 0.000 0.470 718 I N 0.460 120.970 120.570 -0.101 0.000 2.226 718 I HA -0.229 4.032 4.170 0.151 0.000 0.245 718 I C 2.438 178.494 176.117 -0.101 0.000 1.100 718 I CA 1.040 62.226 61.300 -0.190 0.000 1.374 718 I CB -0.314 37.424 38.000 -0.437 0.000 1.057 718 I HN 0.032 nan 8.210 nan 0.000 0.413 719 A N 0.449 123.235 122.820 -0.056 0.000 1.978 719 A HA -0.232 4.178 4.320 0.151 0.000 0.220 719 A C 2.454 180.017 177.584 -0.034 0.000 1.170 719 A CA 2.243 54.266 52.037 -0.024 0.000 0.636 719 A CB -0.693 18.302 19.000 -0.009 0.000 0.810 719 A HN 0.538 nan 8.150 nan 0.000 0.448 720 S N -1.418 114.263 115.700 -0.032 0.000 2.478 720 S HA 0.020 4.581 4.470 0.151 0.000 0.222 720 S C 0.418 174.815 174.600 -0.338 0.000 1.008 720 S CA 0.410 58.519 58.200 -0.152 0.000 0.928 720 S CB -0.336 62.772 63.200 -0.153 0.000 0.781 720 S HN 0.612 nan 8.310 nan 0.000 0.518 721 H N 2.110 121.147 119.070 -0.054 0.000 2.348 721 H HA 0.514 5.160 4.556 0.150 0.000 0.232 721 H C -3.016 172.254 175.328 -0.096 0.000 1.419 721 H CA -1.858 54.155 56.048 -0.058 0.000 1.416 721 H CB 0.413 30.145 29.762 -0.050 0.000 1.510 721 H HN 0.305 nan 8.280 nan 0.000 0.507 722 P HA -0.002 nan 4.420 nan 0.000 0.267 722 P C -1.812 175.466 177.300 -0.036 0.000 1.205 722 P CA -1.174 61.907 63.100 -0.033 0.000 0.765 722 P CB 1.058 32.760 31.700 0.002 0.000 0.828 723 P HA -0.186 nan 4.420 nan 0.000 0.217 723 P C 1.542 178.863 177.300 0.035 0.000 1.148 723 P CA 0.787 63.839 63.100 -0.080 0.000 0.828 723 P CB -0.044 31.549 31.700 -0.178 0.000 0.783 724 V N 0.504 120.457 119.914 0.065 0.000 2.380 724 V HA -0.246 3.964 4.120 0.151 0.000 0.251 724 V C 1.423 177.549 176.094 0.054 0.000 1.063 724 V CA 2.041 64.385 62.300 0.074 0.000 1.055 724 V CB -0.805 31.064 31.823 0.077 0.000 0.657 724 V HN 0.203 nan 8.190 nan 0.000 0.455 725 E N -0.911 119.314 120.200 0.041 0.000 2.419 725 E HA 0.218 4.658 4.350 0.151 0.000 0.190 725 E C 1.593 178.218 176.600 0.043 0.000 1.040 725 E CA 0.465 56.887 56.400 0.036 0.000 0.900 725 E CB 0.468 30.182 29.700 0.025 0.000 1.054 725 E HN 0.648 nan 8.360 nan 0.000 0.462 726 G N 0.619 109.449 108.800 0.050 0.000 2.724 726 G HA2 -0.094 3.956 3.960 0.151 0.000 0.205 726 G HA3 -0.094 3.956 3.960 0.151 0.000 0.205 726 G C 0.576 175.520 174.900 0.073 0.000 1.112 726 G CA 0.054 45.188 45.100 0.058 0.000 0.793 726 G HN 0.165 nan 8.290 nan 0.000 0.526 727 S N -0.655 115.094 115.700 0.083 0.000 3.608 727 S HA -0.261 4.300 4.470 0.151 0.000 0.382 727 S C 0.221 174.884 174.600 0.105 0.000 0.945 727 S CA 0.163 58.412 58.200 0.082 0.000 1.256 727 S CB -1.809 61.420 63.200 0.047 0.000 0.913 727 S HN 0.765 nan 8.310 nan 0.000 0.518 728 Y N 1.345 121.657 120.300 0.020 0.000 2.550 728 Y HA 0.392 5.033 4.550 0.150 0.000 0.343 728 Y C 0.211 176.130 175.900 0.032 0.000 1.245 728 Y CA 0.259 58.374 58.100 0.024 0.000 1.462 728 Y CB 0.518 38.995 38.460 0.027 0.000 1.340 728 Y HN 0.590 nan 8.280 nan 0.000 0.604 729 A N 8.136 130.493 122.820 -0.771 0.000 2.483 729 A HA 0.448 4.859 4.320 0.151 0.000 0.308 729 A C -2.807 174.274 177.584 -0.837 0.000 1.291 729 A CA -1.723 49.959 52.037 -0.591 0.000 0.774 729 A CB -0.070 18.761 19.000 -0.281 0.000 1.134 729 A HN 0.592 nan 8.150 nan 0.000 0.471 730 P HA 0.241 nan 4.420 nan 0.000 0.267 730 P C -0.481 176.742 177.300 -0.128 0.000 1.205 730 P CA 0.136 63.071 63.100 -0.275 0.000 0.765 730 P CB 0.797 32.543 31.700 0.076 0.000 0.828 731 R N 2.019 122.486 120.500 -0.054 0.000 2.698 731 R HA 0.325 4.755 4.340 0.151 0.000 0.275 731 R C -0.187 176.108 176.300 -0.007 0.000 1.001 731 R CA -1.083 54.997 56.100 -0.033 0.000 0.896 731 R CB 2.036 32.306 30.300 -0.050 0.000 1.218 731 R HN 0.397 nan 8.270 nan 0.000 0.462 732 R N 1.365 121.853 120.500 -0.020 0.000 2.504 732 R HA 0.028 4.458 4.340 0.151 0.000 0.291 732 R C 0.459 176.728 176.300 -0.053 0.000 0.974 732 R CA 2.147 58.227 56.100 -0.033 0.000 1.077 732 R CB 0.076 30.352 30.300 -0.040 0.000 0.926 732 R HN 0.927 nan 8.270 nan 0.000 0.407 733 G N 2.864 111.612 108.800 -0.087 0.000 2.217 733 G HA2 -0.313 3.737 3.960 0.151 0.000 0.246 733 G HA3 -0.313 3.737 3.960 0.151 0.000 0.246 733 G C 0.047 174.821 174.900 -0.210 0.000 0.990 733 G CA 0.322 45.333 45.100 -0.147 0.000 0.627 733 G HN 0.659 nan 8.290 nan 0.000 0.522 734 E N 0.080 120.220 120.200 -0.101 0.000 2.313 734 E HA 0.550 4.990 4.350 0.151 0.000 0.276 734 E C 0.119 176.689 176.600 -0.049 0.000 1.031 734 E CA -0.839 55.554 56.400 -0.012 0.000 0.857 734 E CB 0.233 30.000 29.700 0.111 0.000 1.040 734 E HN 0.185 nan 8.360 nan 0.000 0.408 735 F N 2.883 122.905 119.950 0.120 0.000 2.444 735 F HA 0.222 4.838 4.527 0.149 0.000 0.331 735 F C 0.721 176.566 175.800 0.075 0.000 1.167 735 F CA -0.203 57.853 58.000 0.093 0.000 1.262 735 F CB 0.609 39.654 39.000 0.074 0.000 1.196 735 F HN 0.566 nan 8.300 nan 0.000 0.583 736 C N 0.640 120.058 119.300 0.196 0.000 3.314 736 C HA 0.789 5.339 4.460 0.151 0.000 0.344 736 C C -0.687 174.294 174.990 -0.016 0.000 1.461 736 C CA -1.652 57.311 59.018 -0.093 0.000 1.249 736 C CB 0.678 28.301 27.740 -0.195 0.000 1.632 736 C HN 0.879 nan 8.230 nan 0.000 0.452 737 I N 0.430 120.942 120.570 -0.096 0.000 2.498 737 I HA 0.863 5.123 4.170 0.151 0.000 0.301 737 I C -0.070 176.234 176.117 0.311 0.000 0.984 737 I CA -0.551 60.820 61.300 0.119 0.000 1.204 737 I CB 1.559 39.576 38.000 0.028 0.000 1.362 737 I HN 1.161 nan 8.210 nan 0.000 0.471 738 A N 4.783 127.880 122.820 0.461 0.000 2.422 738 A HA 0.539 4.949 4.320 0.151 0.000 0.302 738 A C -0.863 176.922 177.584 0.335 0.000 1.041 738 A CA -0.848 51.411 52.037 0.371 0.000 0.708 738 A CB 1.564 20.599 19.000 0.059 0.000 1.257 738 A HN 0.813 nan 8.150 nan 0.000 0.414 739 K N 2.543 122.818 120.400 -0.209 0.000 2.267 739 K HA 0.419 4.829 4.320 0.151 0.000 0.282 739 K C -0.945 175.618 176.600 -0.062 0.000 1.078 739 K CA -0.324 55.605 56.287 -0.597 0.000 0.903 739 K CB 0.327 32.008 32.500 -1.364 0.000 1.111 739 K HN 0.563 nan 8.250 nan 0.000 0.475 740 F N 3.793 123.693 119.950 -0.083 0.000 2.352 740 F HA 0.088 4.703 4.527 0.147 0.000 0.304 740 F C 1.270 176.971 175.800 -0.164 0.000 1.215 740 F CA -0.567 57.348 58.000 -0.142 0.000 1.121 740 F CB 0.831 39.594 39.000 -0.396 0.000 1.329 740 F HN 0.338 nan 8.300 nan 0.000 0.528 741 V N 0.012 119.221 119.914 -1.175 0.000 3.305 741 V HA -0.043 4.167 4.120 0.151 0.000 0.269 741 V C 1.042 176.814 176.094 -0.537 0.000 1.157 741 V CA 1.481 63.305 62.300 -0.794 0.000 1.157 741 V CB -1.288 30.022 31.823 -0.855 0.000 0.772 741 V HN 0.776 nan 8.190 nan 0.000 0.498 742 D N 0.450 120.584 120.400 -0.444 0.000 2.339 742 D HA 0.211 4.941 4.640 0.151 0.000 0.217 742 D C 1.656 177.891 176.300 -0.108 0.000 1.050 742 D CA 0.521 54.419 54.000 -0.171 0.000 0.856 742 D CB 0.001 40.793 40.800 -0.014 0.000 0.922 742 D HN 0.809 nan 8.370 nan 0.000 0.518 743 G N -0.158 108.549 108.800 -0.155 0.000 2.162 743 G HA2 -0.259 3.791 3.960 0.151 0.000 0.260 743 G HA3 -0.259 3.791 3.960 0.151 0.000 0.260 743 G C -0.093 174.698 174.900 -0.182 0.000 0.976 743 G CA 0.117 45.116 45.100 -0.168 0.000 0.655 743 G HN 0.389 nan 8.290 nan 0.000 0.533 744 E N -0.823 119.312 120.200 -0.109 0.000 2.202 744 E HA 0.493 4.934 4.350 0.151 0.000 0.272 744 E C -0.250 176.221 176.600 -0.216 0.000 0.951 744 E CA -0.873 55.437 56.400 -0.150 0.000 0.813 744 E CB 0.825 30.424 29.700 -0.169 0.000 1.151 744 E HN 0.317 nan 8.360 nan 0.000 0.398 745 W N 1.659 122.858 121.300 -0.169 0.000 2.272 745 W HA 0.255 5.006 4.660 0.151 0.000 0.318 745 W C -0.128 176.195 176.519 -0.326 0.000 1.255 745 W CA -0.069 57.215 57.345 -0.102 0.000 1.200 745 W CB 0.410 29.810 29.460 -0.100 0.000 1.170 745 W HN 0.426 nan 8.180 nan 0.000 0.549 746 Y N 0.536 121.022 120.300 0.311 0.000 2.633 746 Y HA 0.508 5.151 4.550 0.156 0.000 0.339 746 Y C 0.440 176.492 175.900 0.253 0.000 1.045 746 Y CA -1.721 56.518 58.100 0.231 0.000 1.098 746 Y CB 1.391 39.949 38.460 0.163 0.000 1.296 746 Y HN 0.123 nan 8.280 nan 0.000 0.494 747 R N 1.236 121.958 120.500 0.371 0.000 2.438 747 R HA 0.734 5.164 4.340 0.151 0.000 0.287 747 R C -0.741 175.699 176.300 0.234 0.000 1.077 747 R CA -0.303 55.949 56.100 0.253 0.000 1.034 747 R CB 0.714 31.129 30.300 0.191 0.000 0.993 747 R HN 0.724 nan 8.270 nan 0.000 0.459 748 A N 2.548 125.465 122.820 0.162 0.000 2.583 748 A HA 0.662 5.072 4.320 0.151 0.000 0.289 748 A C -1.235 176.426 177.584 0.129 0.000 1.151 748 A CA -0.819 51.230 52.037 0.020 0.000 0.695 748 A CB 1.853 20.675 19.000 -0.298 0.000 1.290 748 A HN 0.696 nan 8.150 nan 0.000 0.419 749 R N 0.080 120.613 120.500 0.055 0.000 2.621 749 R HA 0.608 5.038 4.340 0.151 0.000 0.292 749 R C -1.655 174.638 176.300 -0.013 0.000 0.969 749 R CA -0.484 55.594 56.100 -0.036 0.000 0.887 749 R CB 1.923 32.142 30.300 -0.135 0.000 1.180 749 R HN 0.553 nan 8.270 nan 0.000 0.450 750 V N 4.667 124.573 119.914 -0.014 0.000 2.470 750 V HA 0.053 4.264 4.120 0.151 0.000 0.276 750 V C 0.710 176.802 176.094 -0.003 0.000 1.040 750 V CA 0.446 62.763 62.300 0.028 0.000 1.008 750 V CB 1.267 33.134 31.823 0.074 0.000 0.990 750 V HN 0.937 nan 8.190 nan 0.000 0.477 751 E N 3.179 123.395 120.200 0.027 0.000 2.290 751 E HA 0.173 4.614 4.350 0.151 0.000 0.197 751 E C 0.567 177.151 176.600 -0.026 0.000 0.948 751 E CA 0.199 56.596 56.400 -0.006 0.000 0.895 751 E CB 0.741 30.450 29.700 0.013 0.000 0.865 751 E HN 0.587 nan 8.360 nan 0.000 0.486 752 K N 0.726 121.127 120.400 0.001 0.000 2.561 752 K HA 0.245 4.655 4.320 0.151 0.000 0.254 752 K C -1.766 174.847 176.600 0.022 0.000 0.942 752 K CA -0.351 55.897 56.287 -0.065 0.000 0.818 752 K CB 2.253 34.592 32.500 -0.269 0.000 1.306 752 K HN -0.189 nan 8.250 nan 0.000 0.435 753 V N 4.463 124.384 119.914 0.011 0.000 2.318 753 V HA 0.133 4.343 4.120 0.151 0.000 0.271 753 V C 1.044 177.159 176.094 0.035 0.000 1.030 753 V CA -0.191 62.139 62.300 0.051 0.000 0.844 753 V CB 1.002 32.843 31.823 0.029 0.000 1.015 753 V HN 0.946 nan 8.190 nan 0.000 0.460 754 E N 3.597 123.852 120.200 0.091 0.000 2.060 754 E HA 0.026 4.467 4.350 0.151 0.000 0.189 754 E C 0.863 177.498 176.600 0.059 0.000 0.974 754 E CA 1.022 57.465 56.400 0.072 0.000 0.808 754 E CB 0.507 30.309 29.700 0.170 0.000 0.768 754 E HN 0.816 nan 8.360 nan 0.000 0.453 755 S N -2.002 113.740 115.700 0.069 0.000 2.636 755 S HA 0.262 4.822 4.470 0.151 0.000 0.268 755 S C -2.554 172.076 174.600 0.050 0.000 1.159 755 S CA -1.030 57.199 58.200 0.048 0.000 0.815 755 S CB 1.219 64.445 63.200 0.043 0.000 1.130 755 S HN -0.181 nan 8.310 nan 0.000 0.471 756 P HA 0.131 nan 4.420 nan 0.000 0.220 756 P C 1.141 178.469 177.300 0.046 0.000 1.148 756 P CA 1.692 64.817 63.100 0.042 0.000 0.803 756 P CB -0.150 31.570 31.700 0.034 0.000 0.782 757 A N -1.247 121.597 122.820 0.040 0.000 2.195 757 A HA 0.081 4.492 4.320 0.151 0.000 0.210 757 A C 0.893 178.495 177.584 0.029 0.000 1.165 757 A CA 0.564 52.620 52.037 0.032 0.000 0.806 757 A CB -0.233 18.781 19.000 0.024 0.000 0.847 757 A HN 0.093 nan 8.150 nan 0.000 0.482 758 K N 0.478 120.905 120.400 0.046 0.000 2.701 758 K HA 0.465 4.875 4.320 0.151 0.000 0.212 758 K C -1.750 174.912 176.600 0.103 0.000 1.035 758 K CA -0.160 56.153 56.287 0.042 0.000 1.048 758 K CB 1.127 33.667 32.500 0.067 0.000 1.234 758 K HN 0.178 nan 8.250 nan 0.000 0.540 759 I N 2.275 122.889 120.570 0.073 0.000 2.339 759 I HA 0.166 4.426 4.170 0.151 0.000 0.290 759 I C -0.180 175.991 176.117 0.090 0.000 0.994 759 I CA -0.669 60.709 61.300 0.129 0.000 1.191 759 I CB 0.767 38.834 38.000 0.112 0.000 1.343 759 I HN 0.344 nan 8.210 nan 0.000 0.458 760 H N 5.183 124.266 119.070 0.023 0.000 2.742 760 H HA 0.507 5.152 4.556 0.149 0.000 0.302 760 H C -0.135 175.196 175.328 0.005 0.000 1.069 760 H CA -0.407 55.652 56.048 0.018 0.000 1.446 760 H CB 0.752 30.524 29.762 0.017 0.000 1.462 760 H HN 0.398 nan 8.280 nan 0.000 0.499 761 V N 1.166 121.109 119.914 0.049 0.000 2.960 761 V HA 0.585 4.795 4.120 0.151 0.000 0.315 761 V C -0.875 175.211 176.094 -0.012 0.000 1.087 761 V CA -1.184 61.095 62.300 -0.035 0.000 0.982 761 V CB 2.198 33.895 31.823 -0.210 0.000 1.039 761 V HN 0.527 nan 8.190 nan 0.000 0.437 762 F N 2.818 122.652 119.950 -0.193 0.000 2.477 762 F HA 0.689 5.301 4.527 0.143 0.000 0.335 762 F C -1.045 174.645 175.800 -0.184 0.000 1.130 762 F CA -1.254 56.659 58.000 -0.146 0.000 0.948 762 F CB 1.434 40.389 39.000 -0.075 0.000 1.154 762 F HN 0.580 nan 8.300 nan 0.000 0.439 763 Y N 7.723 127.621 120.300 -0.670 0.000 2.584 763 Y HA 0.164 4.803 4.550 0.149 0.000 0.351 763 Y C 1.702 177.136 175.900 -0.778 0.000 1.030 763 Y CA -0.120 57.652 58.100 -0.547 0.000 1.332 763 Y CB 0.459 38.608 38.460 -0.518 0.000 1.148 763 Y HN 0.673 nan 8.280 nan 0.000 0.528 764 I N -1.581 118.834 120.570 -0.257 0.000 2.614 764 I HA -0.151 4.110 4.170 0.151 0.000 0.258 764 I C 0.722 176.807 176.117 -0.053 0.000 1.189 764 I CA 1.390 62.625 61.300 -0.108 0.000 1.462 764 I CB 0.114 38.257 38.000 0.238 0.000 1.092 764 I HN 0.388 nan 8.210 nan 0.000 0.442 765 D N -0.241 120.152 120.400 -0.012 0.000 2.350 765 D HA 0.035 4.766 4.640 0.151 0.000 0.213 765 D C 1.205 177.290 176.300 -0.358 0.000 1.031 765 D CA 0.893 54.838 54.000 -0.091 0.000 0.861 765 D CB 0.364 41.161 40.800 -0.005 0.000 0.926 765 D HN 0.533 nan 8.370 nan 0.000 0.520 766 Y N -0.660 119.488 120.300 -0.254 0.000 2.652 766 Y HA 0.266 4.903 4.550 0.145 0.000 0.275 766 Y C 1.941 177.605 175.900 -0.392 0.000 1.133 766 Y CA 0.368 58.292 58.100 -0.293 0.000 1.246 766 Y CB 1.041 39.229 38.460 -0.453 0.000 1.334 766 Y HN 0.018 nan 8.280 nan 0.000 0.493 767 G N 0.888 109.343 108.800 -0.574 0.000 2.176 767 G HA2 -0.273 3.778 3.960 0.151 0.000 0.232 767 G HA3 -0.273 3.778 3.960 0.151 0.000 0.232 767 G C -0.137 174.343 174.900 -0.699 0.000 0.986 767 G CA 0.092 44.536 45.100 -1.094 0.000 0.643 767 G HN 0.398 nan 8.290 nan 0.000 0.522 768 N N 0.225 118.691 118.700 -0.390 0.000 2.493 768 N HA 0.568 5.398 4.740 0.151 0.000 0.275 768 N C -0.043 175.472 175.510 0.008 0.000 1.186 768 N CA -0.190 52.776 53.050 -0.139 0.000 0.978 768 N CB 1.035 39.435 38.487 -0.146 0.000 1.184 768 N HN 0.473 nan 8.380 nan 0.000 0.487 769 R N -0.359 120.214 120.500 0.122 0.000 2.778 769 R HA 0.458 4.888 4.340 0.151 0.000 0.277 769 R C -0.732 175.660 176.300 0.153 0.000 0.977 769 R CA -0.735 55.465 56.100 0.165 0.000 0.950 769 R CB 1.708 32.124 30.300 0.195 0.000 1.165 769 R HN 0.752 nan 8.270 nan 0.000 0.474 770 E N 0.970 121.238 120.200 0.112 0.000 2.372 770 E HA 0.278 4.718 4.350 0.151 0.000 0.279 770 E C -1.686 174.893 176.600 -0.036 0.000 0.946 770 E CA -0.674 55.783 56.400 0.095 0.000 0.769 770 E CB 2.283 32.145 29.700 0.269 0.000 1.230 770 E HN 0.214 nan 8.360 nan 0.000 0.442 771 V N 4.324 124.171 119.914 -0.112 0.000 2.398 771 V HA 0.514 4.724 4.120 0.151 0.000 0.286 771 V C -0.604 175.431 176.094 -0.099 0.000 1.026 771 V CA -0.524 61.633 62.300 -0.239 0.000 0.868 771 V CB 0.531 32.103 31.823 -0.419 0.000 0.982 771 V HN 0.486 nan 8.190 nan 0.000 0.443 772 L N 4.525 125.713 121.223 -0.060 0.000 2.415 772 L HA 0.884 5.314 4.340 0.151 0.000 0.256 772 L C -2.878 174.000 176.870 0.013 0.000 1.010 772 L CA -2.112 52.721 54.840 -0.011 0.000 0.826 772 L CB 1.644 43.714 42.059 0.019 0.000 1.405 772 L HN 0.310 nan 8.230 nan 0.000 0.410 773 P HA 0.219 nan 4.420 nan 0.000 0.278 773 P C 0.240 177.584 177.300 0.075 0.000 1.266 773 P CA -0.309 62.816 63.100 0.041 0.000 0.807 773 P CB 1.176 32.894 31.700 0.029 0.000 1.094 774 S N -1.129 114.624 115.700 0.088 0.000 2.474 774 S HA -0.136 4.424 4.470 0.151 0.000 0.235 774 S C 1.639 176.330 174.600 0.151 0.000 0.997 774 S CA 1.668 59.945 58.200 0.129 0.000 0.949 774 S CB -1.982 61.287 63.200 0.114 0.000 0.766 774 S HN 0.668 nan 8.310 nan 0.000 0.517 775 T N -0.033 114.591 114.554 0.118 0.000 2.977 775 T HA 0.023 4.464 4.350 0.151 0.000 0.271 775 T C 1.390 176.194 174.700 0.173 0.000 1.105 775 T CA 0.619 62.798 62.100 0.131 0.000 1.116 775 T CB -0.401 68.516 68.868 0.082 0.000 0.878 775 T HN 0.476 nan 8.240 nan 0.000 0.509 776 R N 0.226 120.809 120.500 0.137 0.000 2.633 776 R HA 0.519 4.950 4.340 0.151 0.000 0.348 776 R C -0.554 175.892 176.300 0.243 0.000 1.100 776 R CA -0.185 55.956 56.100 0.067 0.000 1.068 776 R CB 0.297 30.562 30.300 -0.057 0.000 1.351 776 R HN 0.364 nan 8.270 nan 0.000 0.575 777 L N -0.770 120.683 121.223 0.383 0.000 2.370 777 L HA 0.741 5.172 4.340 0.151 0.000 0.266 777 L C 0.174 177.190 176.870 0.243 0.000 1.002 777 L CA -0.945 54.106 54.840 0.352 0.000 0.818 777 L CB 2.320 44.544 42.059 0.275 0.000 1.325 777 L HN 0.117 nan 8.230 nan 0.000 0.418 778 G N -0.086 108.653 108.800 -0.100 0.000 2.687 778 G HA2 0.466 4.516 3.960 0.151 0.000 0.291 778 G HA3 0.466 4.516 3.960 0.151 0.000 0.291 778 G C -1.311 173.115 174.900 -0.790 0.000 1.420 778 G CA -0.437 44.453 45.100 -0.350 0.000 0.796 778 G HN 0.320 nan 8.290 nan 0.000 0.485 779 T N 0.619 114.896 114.554 -0.461 0.000 2.901 779 T HA 0.298 4.739 4.350 0.151 0.000 0.301 779 T C -0.039 174.537 174.700 -0.207 0.000 1.012 779 T CA 0.151 62.072 62.100 -0.298 0.000 1.135 779 T CB 1.067 69.947 68.868 0.020 0.000 0.936 779 T HN 0.418 nan 8.240 nan 0.000 0.539 780 L N 4.364 125.525 121.223 -0.104 0.000 2.268 780 L HA 0.373 4.803 4.340 0.151 0.000 0.289 780 L C 0.596 177.494 176.870 0.047 0.000 1.064 780 L CA 0.024 54.868 54.840 0.007 0.000 0.824 780 L CB 0.464 42.562 42.059 0.065 0.000 1.202 780 L HN 0.654 nan 8.230 nan 0.000 0.433 781 S N 5.962 121.713 115.700 0.085 0.000 2.568 781 S HA 0.215 4.776 4.470 0.151 0.000 0.282 781 S C -1.451 173.119 174.600 -0.051 0.000 1.338 781 S CA -0.638 57.580 58.200 0.029 0.000 1.045 781 S CB 0.730 63.965 63.200 0.057 0.000 0.873 781 S HN 0.649 nan 8.310 nan 0.000 0.516 782 P HA -0.001 nan 4.420 nan 0.000 0.221 782 P C 1.131 178.266 177.300 -0.275 0.000 1.145 782 P CA 1.287 64.297 63.100 -0.150 0.000 0.795 782 P CB -0.122 31.505 31.700 -0.121 0.000 0.775 783 A N -1.502 121.018 122.820 -0.500 0.000 2.125 783 A HA -0.103 4.307 4.320 0.151 0.000 0.219 783 A C 0.977 177.987 177.584 -0.956 0.000 1.156 783 A CA 1.204 52.733 52.037 -0.845 0.000 0.671 783 A CB -1.254 17.005 19.000 -1.234 0.000 0.794 783 A HN 0.185 nan 8.150 nan 0.000 0.459 784 F N -0.049 119.854 119.950 -0.078 0.000 2.805 784 F HA 0.229 4.846 4.527 0.151 0.000 0.317 784 F C 1.144 176.880 175.800 -0.106 0.000 1.146 784 F CA -0.428 57.526 58.000 -0.076 0.000 1.265 784 F CB -0.406 38.555 39.000 -0.065 0.000 0.992 784 F HN 0.127 nan 8.300 nan 0.000 0.511 785 S N -0.677 114.982 115.700 -0.068 0.000 2.634 785 S HA 0.122 4.682 4.470 0.151 0.000 0.261 785 S C 1.555 176.045 174.600 -0.182 0.000 1.271 785 S CA 0.188 58.285 58.200 -0.170 0.000 0.985 785 S CB 0.927 64.015 63.200 -0.186 0.000 0.968 785 S HN 0.339 nan 8.310 nan 0.000 0.568 786 T N -1.245 113.119 114.554 -0.318 0.000 3.072 786 T HA 0.023 4.463 4.350 0.151 0.000 0.266 786 T C 1.545 176.175 174.700 -0.117 0.000 1.127 786 T CA 0.522 62.496 62.100 -0.211 0.000 1.107 786 T CB -0.381 68.331 68.868 -0.260 0.000 0.910 786 T HN 0.643 nan 8.240 nan 0.000 0.513 787 R N 0.351 120.779 120.500 -0.120 0.000 2.119 787 R HA 0.118 4.548 4.340 0.151 0.000 0.222 787 R C 2.356 178.620 176.300 -0.060 0.000 1.088 787 R CA 0.777 56.833 56.100 -0.073 0.000 0.984 787 R CB -0.398 29.861 30.300 -0.069 0.000 0.884 787 R HN 0.315 nan 8.270 nan 0.000 0.447 788 V N 0.850 120.721 119.914 -0.071 0.000 2.379 788 V HA -0.061 4.149 4.120 0.151 0.000 0.245 788 V C 0.595 176.675 176.094 -0.025 0.000 1.044 788 V CA 1.062 63.330 62.300 -0.053 0.000 1.036 788 V CB -0.091 31.690 31.823 -0.069 0.000 0.664 788 V HN 0.135 nan 8.190 nan 0.000 0.453 789 L N 0.392 121.603 121.223 -0.020 0.000 2.516 789 L HA 0.584 5.014 4.340 0.151 0.000 0.267 789 L C -2.914 173.950 176.870 -0.010 0.000 0.957 789 L CA -1.777 53.061 54.840 -0.003 0.000 0.860 789 L CB 1.999 44.069 42.059 0.018 0.000 1.265 789 L HN -0.092 nan 8.230 nan 0.000 0.403 790 P HA 0.173 nan 4.420 nan 0.000 0.269 790 P C -0.819 176.495 177.300 0.024 0.000 1.217 790 P CA -0.120 62.984 63.100 0.008 0.000 0.783 790 P CB 0.467 32.178 31.700 0.018 0.000 0.898 791 A N 2.592 125.444 122.820 0.053 0.000 2.567 791 A HA -0.065 4.345 4.320 0.151 0.000 0.240 791 A C 1.177 178.795 177.584 0.056 0.000 1.053 791 A CA 0.383 52.472 52.037 0.086 0.000 0.755 791 A CB -0.236 18.863 19.000 0.165 0.000 0.978 791 A HN 0.500 nan 8.150 nan 0.000 0.507 792 Q N 0.664 120.478 119.800 0.024 0.000 2.408 792 Q HA 0.140 4.570 4.340 0.151 0.000 0.205 792 Q C 0.715 176.711 176.000 -0.007 0.000 0.919 792 Q CA 0.982 56.778 55.803 -0.011 0.000 0.932 792 Q CB 0.071 28.771 28.738 -0.064 0.000 1.058 792 Q HN 0.836 nan 8.270 nan 0.000 0.517 793 A N 1.045 123.876 122.820 0.019 0.000 2.290 793 A HA 0.548 4.958 4.320 0.151 0.000 0.310 793 A C -0.343 177.341 177.584 0.167 0.000 1.202 793 A CA -0.139 51.955 52.037 0.095 0.000 0.837 793 A CB 0.765 19.806 19.000 0.068 0.000 1.139 793 A HN -0.017 nan 8.150 nan 0.000 0.509 794 T N 1.995 116.605 114.554 0.094 0.000 2.824 794 T HA 0.369 4.810 4.350 0.151 0.000 0.282 794 T C -0.413 174.025 174.700 -0.436 0.000 0.993 794 T CA -0.403 61.596 62.100 -0.169 0.000 0.967 794 T CB 1.355 70.019 68.868 -0.341 0.000 0.960 794 T HN 0.744 nan 8.240 nan 0.000 0.441 795 E N 2.293 122.107 120.200 -0.643 0.000 2.259 795 E HA 0.396 4.836 4.350 0.151 0.000 0.281 795 E C -1.270 174.677 176.600 -1.088 0.000 1.027 795 E CA -0.365 55.437 56.400 -0.995 0.000 0.838 795 E CB 0.549 29.713 29.700 -0.893 0.000 1.066 795 E HN 0.523 nan 8.360 nan 0.000 0.401 796 Y N 1.096 120.814 120.300 -0.970 0.000 2.634 796 Y HA 0.668 5.301 4.550 0.139 0.000 0.340 796 Y C 0.018 174.984 175.900 -1.558 0.000 1.058 796 Y CA -0.784 56.632 58.100 -1.140 0.000 1.081 796 Y CB 2.003 39.800 38.460 -1.105 0.000 1.295 796 Y HN 0.588 nan 8.280 nan 0.000 0.487 797 A N 0.420 122.517 122.820 -1.204 0.000 2.430 797 A HA 0.785 5.195 4.320 0.151 0.000 0.300 797 A C -1.755 175.391 177.584 -0.729 0.000 1.124 797 A CA -0.696 50.636 52.037 -1.175 0.000 0.766 797 A CB 0.570 18.668 19.000 -1.502 0.000 1.328 797 A HN 0.500 nan 8.150 nan 0.000 0.424 798 F N 1.124 120.980 119.950 -0.156 0.000 2.456 798 F HA 0.460 5.007 4.527 0.034 0.000 0.358 798 F C 1.205 176.946 175.800 -0.098 0.000 1.095 798 F CA 0.551 58.536 58.000 -0.025 0.000 1.216 798 F CB 0.905 39.963 39.000 0.096 0.000 1.125 798 F HN 0.658 nan 8.300 nan 0.000 0.549 799 A N 3.343 126.104 122.820 -0.098 0.000 2.407 799 A HA 0.499 4.909 4.320 0.151 0.000 0.248 799 A C -0.111 177.194 177.584 -0.466 0.000 1.082 799 A CA -0.381 51.313 52.037 -0.571 0.000 0.785 799 A CB -0.425 17.716 19.000 -1.430 0.000 1.020 799 A HN 0.854 nan 8.150 nan 0.000 0.489 800 F N -1.842 118.146 119.950 0.064 0.000 2.840 800 F HA -0.214 4.405 4.527 0.154 0.000 0.310 800 F C 0.270 176.153 175.800 0.139 0.000 0.688 800 F CA 0.816 58.789 58.000 -0.045 0.000 1.286 800 F CB -2.678 36.052 39.000 -0.449 0.000 1.612 800 F HN 0.749 nan 8.300 nan 0.000 0.335 801 I N -1.886 118.861 120.570 0.295 0.000 2.689 801 I HA 0.661 4.921 4.170 0.151 0.000 0.299 801 I C -0.167 176.081 176.117 0.218 0.000 1.059 801 I CA -1.025 60.436 61.300 0.268 0.000 1.055 801 I CB 2.030 40.164 38.000 0.223 0.000 1.243 801 I HN -0.005 nan 8.210 nan 0.000 0.425 802 Q N 3.577 123.486 119.800 0.182 0.000 2.243 802 Q HA 0.470 4.900 4.340 0.151 0.000 0.252 802 Q C -0.827 175.255 176.000 0.137 0.000 0.909 802 Q CA -0.969 54.927 55.803 0.155 0.000 0.922 802 Q CB 2.661 31.479 28.738 0.133 0.000 1.215 802 Q HN 0.585 nan 8.270 nan 0.000 0.427 803 V N 4.690 124.689 119.914 0.143 0.000 2.521 803 V HA 0.096 4.306 4.120 0.151 0.000 0.286 803 V C -1.974 174.167 176.094 0.079 0.000 1.034 803 V CA -1.326 61.047 62.300 0.122 0.000 1.045 803 V CB 0.150 32.057 31.823 0.140 0.000 0.974 803 V HN 0.673 nan 8.190 nan 0.000 0.480 804 P HA 0.079 nan 4.420 nan 0.000 0.265 804 P C 0.330 177.644 177.300 0.024 0.000 1.193 804 P CA -0.132 62.978 63.100 0.017 0.000 0.765 804 P CB 0.531 32.220 31.700 -0.019 0.000 0.823 805 Q N 1.652 121.465 119.800 0.022 0.000 2.187 805 Q HA -0.070 4.361 4.340 0.151 0.000 0.199 805 Q C 0.261 176.270 176.000 0.014 0.000 0.957 805 Q CA 0.926 56.744 55.803 0.024 0.000 0.857 805 Q CB -0.676 28.079 28.738 0.029 0.000 0.929 805 Q HN 0.406 nan 8.270 nan 0.000 0.453 806 D N 0.618 121.021 120.400 0.004 0.000 2.417 806 D HA -0.033 4.698 4.640 0.151 0.000 0.250 806 D C 0.097 176.397 176.300 0.001 0.000 1.166 806 D CA 0.020 54.021 54.000 0.001 0.000 0.881 806 D CB 0.643 41.438 40.800 -0.009 0.000 1.164 806 D HN 0.061 nan 8.370 nan 0.000 0.467 807 D N 2.942 123.345 120.400 0.006 0.000 2.104 807 D HA -0.165 4.565 4.640 0.151 0.000 0.194 807 D C 1.068 177.371 176.300 0.004 0.000 0.994 807 D CA 1.097 55.101 54.000 0.008 0.000 0.830 807 D CB 0.032 40.837 40.800 0.010 0.000 0.959 807 D HN 0.546 nan 8.370 nan 0.000 0.452 808 D N 0.222 120.623 120.400 0.001 0.000 2.149 808 D HA -0.036 4.694 4.640 0.151 0.000 0.201 808 D C 2.023 178.315 176.300 -0.014 0.000 0.972 808 D CA 1.044 55.042 54.000 -0.002 0.000 0.835 808 D CB -0.226 40.575 40.800 0.002 0.000 0.966 808 D HN 0.129 nan 8.370 nan 0.000 0.476 809 A N 1.003 123.808 122.820 -0.026 0.000 1.902 809 A HA -0.183 4.227 4.320 0.151 0.000 0.217 809 A C 2.190 179.754 177.584 -0.034 0.000 1.181 809 A CA 1.470 53.476 52.037 -0.051 0.000 0.623 809 A CB -0.469 18.483 19.000 -0.080 0.000 0.818 809 A HN 0.116 nan 8.150 nan 0.000 0.443 810 R N -0.824 119.669 120.500 -0.011 0.000 2.081 810 R HA -0.109 4.322 4.340 0.151 0.000 0.235 810 R C 2.104 178.414 176.300 0.017 0.000 1.131 810 R CA 1.957 58.063 56.100 0.009 0.000 0.960 810 R CB -0.561 29.752 30.300 0.022 0.000 0.856 810 R HN 0.469 nan 8.270 nan 0.000 0.436 811 T N 1.124 115.685 114.554 0.012 0.000 2.746 811 T HA -0.125 4.315 4.350 0.151 0.000 0.267 811 T C 1.068 175.774 174.700 0.009 0.000 1.039 811 T CA 1.600 63.709 62.100 0.016 0.000 1.142 811 T CB -0.329 68.546 68.868 0.013 0.000 0.866 811 T HN 0.328 nan 8.240 nan 0.000 0.444 812 D N 1.227 121.623 120.400 -0.007 0.000 2.123 812 D HA -0.028 4.702 4.640 0.151 0.000 0.196 812 D C 2.345 178.636 176.300 -0.015 0.000 0.992 812 D CA 1.304 55.293 54.000 -0.018 0.000 0.833 812 D CB -0.466 40.310 40.800 -0.040 0.000 0.954 812 D HN 0.414 nan 8.370 nan 0.000 0.455 813 A N 0.505 123.316 122.820 -0.015 0.000 1.873 813 A HA -0.112 4.299 4.320 0.151 0.000 0.215 813 A C 2.551 180.150 177.584 0.025 0.000 1.186 813 A CA 1.165 53.196 52.037 -0.010 0.000 0.616 813 A CB -0.765 18.229 19.000 -0.009 0.000 0.823 813 A HN 0.135 nan 8.150 nan 0.000 0.442 814 V N 0.800 120.743 119.914 0.049 0.000 2.295 814 V HA -0.258 3.953 4.120 0.151 0.000 0.246 814 V C 2.176 178.304 176.094 0.057 0.000 1.049 814 V CA 2.375 64.721 62.300 0.077 0.000 1.024 814 V CB -0.852 31.019 31.823 0.080 0.000 0.648 814 V HN 0.498 nan 8.190 nan 0.000 0.447 815 D N -0.393 120.028 120.400 0.036 0.000 2.144 815 D HA -0.149 4.581 4.640 0.151 0.000 0.199 815 D C 2.404 178.718 176.300 0.024 0.000 0.984 815 D CA 1.717 55.733 54.000 0.028 0.000 0.834 815 D CB -0.332 40.478 40.800 0.017 0.000 0.955 815 D HN 0.424 nan 8.370 nan 0.000 0.465 816 S N -0.186 115.523 115.700 0.015 0.000 2.356 816 S HA -0.129 4.431 4.470 0.151 0.000 0.223 816 S C 2.139 176.756 174.600 0.029 0.000 1.032 816 S CA 1.100 59.307 58.200 0.012 0.000 1.005 816 S CB -0.292 62.903 63.200 -0.008 0.000 0.867 816 S HN 0.052 nan 8.310 nan 0.000 0.449 817 V N 1.505 121.439 119.914 0.034 0.000 2.343 817 V HA -0.115 4.096 4.120 0.151 0.000 0.247 817 V C 2.519 178.640 176.094 0.046 0.000 1.051 817 V CA 1.737 64.067 62.300 0.049 0.000 1.036 817 V CB -0.729 31.157 31.823 0.105 0.000 0.654 817 V HN 0.428 nan 8.190 nan 0.000 0.451 818 V N -0.134 119.811 119.914 0.050 0.000 2.287 818 V HA -0.280 3.930 4.120 0.151 0.000 0.248 818 V C 2.618 178.731 176.094 0.032 0.000 1.053 818 V CA 2.160 64.486 62.300 0.043 0.000 1.027 818 V CB -0.761 31.091 31.823 0.048 0.000 0.646 818 V HN 0.470 nan 8.190 nan 0.000 0.447 819 R N -0.229 120.291 120.500 0.032 0.000 2.081 819 R HA -0.161 4.269 4.340 0.151 0.000 0.235 819 R C 1.996 178.318 176.300 0.037 0.000 1.131 819 R CA 1.785 57.901 56.100 0.027 0.000 0.960 819 R CB -0.352 29.959 30.300 0.018 0.000 0.856 819 R HN 0.539 nan 8.270 nan 0.000 0.436 820 D N -0.158 120.281 120.400 0.066 0.000 2.240 820 D HA -0.023 4.707 4.640 0.151 0.000 0.206 820 D C 1.756 178.154 176.300 0.163 0.000 0.963 820 D CA 1.012 55.094 54.000 0.136 0.000 0.863 820 D CB 0.310 41.260 40.800 0.250 0.000 0.973 820 D HN 0.394 nan 8.370 nan 0.000 0.501 821 I N -2.585 118.023 120.570 0.064 0.000 4.526 821 I HA 0.206 4.466 4.170 0.151 0.000 0.330 821 I C 0.502 176.559 176.117 -0.100 0.000 1.323 821 I CA -0.371 60.916 61.300 -0.022 0.000 1.218 821 I CB 0.366 38.289 38.000 -0.127 0.000 1.233 821 I HN -0.304 nan 8.210 nan 0.000 0.430 822 Q N 2.945 122.711 119.800 -0.056 0.000 2.300 822 Q HA 0.022 4.452 4.340 0.151 0.000 0.280 822 Q C -0.260 175.672 176.000 -0.114 0.000 1.033 822 Q CA 0.406 56.169 55.803 -0.067 0.000 0.903 822 Q CB 0.251 28.991 28.738 0.002 0.000 1.195 822 Q HN 0.469 nan 8.270 nan 0.000 0.386 823 N N 1.909 120.470 118.700 -0.231 0.000 2.738 823 N HA -0.159 4.671 4.740 0.151 0.000 0.249 823 N C -1.257 173.994 175.510 -0.432 0.000 1.047 823 N CA 1.551 54.420 53.050 -0.300 0.000 0.707 823 N CB -1.539 37.012 38.487 0.106 0.000 0.937 823 N HN 0.783 nan 8.380 nan 0.000 0.545 824 T N -3.781 110.322 114.554 -0.752 0.000 2.896 824 T HA 0.429 4.869 4.350 0.151 0.000 0.297 824 T C -0.302 174.144 174.700 -0.425 0.000 1.108 824 T CA -0.891 60.988 62.100 -0.369 0.000 1.004 824 T CB 2.686 71.492 68.868 -0.103 0.000 1.159 824 T HN 0.163 nan 8.240 nan 0.000 0.499 825 Q N 0.629 120.432 119.800 0.006 0.000 2.296 825 Q HA 0.514 4.945 4.340 0.151 0.000 0.262 825 Q C -0.994 175.028 176.000 0.037 0.000 0.981 825 Q CA -0.489 55.376 55.803 0.103 0.000 0.905 825 Q CB 0.241 29.108 28.738 0.215 0.000 1.186 825 Q HN 0.834 nan 8.270 nan 0.000 0.399 826 C N 3.035 122.342 119.300 0.012 0.000 3.028 826 C HA 0.635 5.185 4.460 0.151 0.000 0.338 826 C C -0.691 174.323 174.990 0.040 0.000 1.366 826 C CA -0.866 58.150 59.018 -0.004 0.000 1.610 826 C CB 1.288 28.970 27.740 -0.096 0.000 2.063 826 C HN 0.812 nan 8.230 nan 0.000 0.463 827 L N 1.723 122.976 121.223 0.050 0.000 2.329 827 L HA 0.711 5.142 4.340 0.151 0.000 0.279 827 L C -0.630 176.379 176.870 0.232 0.000 1.014 827 L CA -0.279 54.645 54.840 0.140 0.000 0.814 827 L CB 1.297 43.430 42.059 0.123 0.000 1.257 827 L HN 0.496 nan 8.230 nan 0.000 0.424 828 L N 3.259 124.594 121.223 0.187 0.000 2.386 828 L HA 0.584 5.014 4.340 0.151 0.000 0.271 828 L C -1.162 175.563 176.870 -0.241 0.000 0.993 828 L CA -0.371 54.476 54.840 0.013 0.000 0.819 828 L CB 2.089 44.083 42.059 -0.108 0.000 1.294 828 L HN 0.588 nan 8.230 nan 0.000 0.414 829 N N 2.979 121.386 118.700 -0.487 0.000 2.410 829 N HA 0.391 5.222 4.740 0.151 0.000 0.287 829 N C -1.418 173.843 175.510 -0.416 0.000 1.044 829 N CA -0.429 52.219 53.050 -0.670 0.000 0.881 829 N CB 2.120 39.812 38.487 -1.324 0.000 1.405 829 N HN 0.334 nan 8.380 nan 0.000 0.490 830 V N 3.772 123.486 119.914 -0.332 0.000 2.521 830 V HA 0.090 4.301 4.120 0.151 0.000 0.286 830 V C 1.021 177.018 176.094 -0.162 0.000 1.034 830 V CA 0.257 62.394 62.300 -0.272 0.000 1.045 830 V CB 1.068 32.783 31.823 -0.179 0.000 0.974 830 V HN 0.748 nan 8.190 nan 0.000 0.480 831 E N 3.373 123.458 120.200 -0.190 0.000 2.110 831 E HA 0.121 4.562 4.350 0.151 0.000 0.193 831 E C 0.189 176.862 176.600 0.122 0.000 0.950 831 E CA 0.744 57.101 56.400 -0.072 0.000 0.840 831 E CB 0.350 29.831 29.700 -0.364 0.000 0.809 831 E HN 1.026 nan 8.360 nan 0.000 0.465 832 H N -2.012 117.022 119.070 -0.060 0.000 3.046 832 H HA 0.516 5.164 4.556 0.152 0.000 0.361 832 H C -0.730 174.603 175.328 0.008 0.000 1.235 832 H CA -0.791 55.279 56.048 0.036 0.000 1.146 832 H CB 0.356 30.152 29.762 0.058 0.000 1.859 832 H HN -0.176 nan 8.280 nan 0.000 0.548 833 L N 1.663 122.989 121.223 0.172 0.000 2.468 833 L HA 0.624 5.054 4.340 0.151 0.000 0.254 833 L C 0.408 177.392 176.870 0.190 0.000 1.171 833 L CA -0.269 54.641 54.840 0.116 0.000 0.809 833 L CB 1.227 43.337 42.059 0.086 0.000 1.155 833 L HN 0.990 nan 8.230 nan 0.000 0.473 834 S N -0.864 114.906 115.700 0.116 0.000 2.688 834 S HA 0.552 5.112 4.470 0.151 0.000 0.275 834 S C 0.064 174.703 174.600 0.064 0.000 1.175 834 S CA -0.170 58.087 58.200 0.095 0.000 0.818 834 S CB 1.336 64.591 63.200 0.092 0.000 1.157 834 S HN 0.622 nan 8.310 nan 0.000 0.482 835 A N -0.251 122.600 122.820 0.053 0.000 2.239 835 A HA 0.562 4.972 4.320 0.151 0.000 0.209 835 A C 1.081 178.690 177.584 0.043 0.000 1.171 835 A CA 1.093 53.154 52.037 0.039 0.000 0.768 835 A CB -1.336 17.683 19.000 0.031 0.000 0.790 835 A HN 1.328 nan 8.150 nan 0.000 0.478 836 G N -1.425 107.414 108.800 0.064 0.000 3.377 836 G HA2 0.381 4.431 3.960 0.151 0.000 0.182 836 G HA3 0.381 4.431 3.960 0.151 0.000 0.182 836 G C 0.259 175.169 174.900 0.016 0.000 1.166 836 G CA 0.297 45.428 45.100 0.052 0.000 0.771 836 G HN 0.827 nan 8.290 nan 0.000 0.701 837 C N 0.205 119.488 119.300 -0.028 0.000 2.500 837 C HA 0.737 5.288 4.460 0.151 0.000 0.367 837 C C -2.430 172.497 174.990 -0.104 0.000 1.283 837 C CA -1.993 56.935 59.018 -0.149 0.000 2.456 837 C CB 1.428 28.977 27.740 -0.318 0.000 2.457 837 C HN 0.376 nan 8.230 nan 0.000 0.632 838 P HA 0.299 nan 4.420 nan 0.000 0.272 838 P C -0.969 176.235 177.300 -0.160 0.000 1.223 838 P CA 0.414 63.500 63.100 -0.023 0.000 0.784 838 P CB 0.209 31.962 31.700 0.088 0.000 0.923 839 H N -0.497 118.269 119.070 -0.507 0.000 2.457 839 H HA 0.539 5.191 4.556 0.159 0.000 0.335 839 H C 0.028 174.984 175.328 -0.621 0.000 1.115 839 H CA -0.638 55.014 56.048 -0.659 0.000 1.219 839 H CB 0.885 30.026 29.762 -1.035 0.000 1.471 839 H HN 0.135 nan 8.280 nan 0.000 0.491 840 V N 0.058 119.719 119.914 -0.422 0.000 3.102 840 V HA 0.774 4.984 4.120 0.151 0.000 0.312 840 V C -0.124 175.867 176.094 -0.171 0.000 1.135 840 V CA -0.993 61.086 62.300 -0.368 0.000 1.022 840 V CB 2.025 33.540 31.823 -0.513 0.000 1.056 840 V HN 0.870 nan 8.190 nan 0.000 0.436 841 T N 1.011 115.520 114.554 -0.074 0.000 2.859 841 T HA 0.792 5.232 4.350 0.151 0.000 0.281 841 T C -0.529 174.290 174.700 0.198 0.000 1.005 841 T CA -0.629 61.571 62.100 0.166 0.000 1.025 841 T CB 1.356 70.411 68.868 0.312 0.000 0.977 841 T HN 0.763 nan 8.240 nan 0.000 0.458 842 L N 1.750 123.098 121.223 0.210 0.000 2.346 842 L HA 0.525 4.955 4.340 0.151 0.000 0.274 842 L C 0.015 176.883 176.870 -0.002 0.000 1.007 842 L CA -0.954 53.938 54.840 0.086 0.000 0.818 842 L CB 2.164 44.182 42.059 -0.069 0.000 1.284 842 L HN 0.664 nan 8.230 nan 0.000 0.424 843 Q N 1.514 121.281 119.800 -0.055 0.000 2.342 843 Q HA 0.480 4.910 4.340 0.151 0.000 0.267 843 Q C -1.248 174.650 176.000 -0.170 0.000 1.038 843 Q CA -0.870 54.834 55.803 -0.164 0.000 0.832 843 Q CB 2.699 31.306 28.738 -0.218 0.000 1.323 843 Q HN 0.291 nan 8.270 nan 0.000 0.448 844 F N 0.774 120.703 119.950 -0.034 0.000 2.563 844 F HA 0.004 4.616 4.527 0.143 0.000 0.363 844 F C 1.340 177.122 175.800 -0.030 0.000 1.123 844 F CA 0.416 58.396 58.000 -0.033 0.000 1.307 844 F CB 0.473 39.451 39.000 -0.036 0.000 1.115 844 F HN 0.785 nan 8.300 nan 0.000 0.592 845 A N 2.199 125.125 122.820 0.177 0.000 1.883 845 A HA -0.224 4.186 4.320 0.151 0.000 0.217 845 A C 1.953 179.586 177.584 0.082 0.000 1.186 845 A CA 1.943 54.040 52.037 0.100 0.000 0.624 845 A CB -0.789 18.266 19.000 0.091 0.000 0.822 845 A HN 0.829 nan 8.150 nan 0.000 0.444 846 D N 0.163 120.614 120.400 0.086 0.000 2.092 846 D HA -0.142 4.589 4.640 0.151 0.000 0.203 846 D C 2.126 178.445 176.300 0.031 0.000 0.978 846 D CA 2.245 56.269 54.000 0.039 0.000 0.861 846 D CB -1.238 39.567 40.800 0.008 0.000 1.005 846 D HN 0.466 nan 8.370 nan 0.000 0.450 847 S N -0.516 115.202 115.700 0.030 0.000 2.447 847 S HA -0.099 4.461 4.470 0.151 0.000 0.233 847 S C 0.915 175.542 174.600 0.045 0.000 1.006 847 S CA 0.988 59.200 58.200 0.020 0.000 0.957 847 S CB -0.392 62.801 63.200 -0.013 0.000 0.773 847 S HN 0.264 nan 8.310 nan 0.000 0.507 848 K N -0.111 120.335 120.400 0.077 0.000 3.407 848 K HA -0.105 4.305 4.320 0.151 0.000 0.312 848 K C 0.506 177.128 176.600 0.037 0.000 1.302 848 K CA 0.898 57.198 56.287 0.021 0.000 0.931 848 K CB -2.739 29.741 32.500 -0.034 0.000 1.257 848 K HN 0.657 nan 8.250 nan 0.000 0.454 849 G N 1.798 110.695 108.800 0.161 0.000 2.432 849 G HA2 0.146 4.197 3.960 0.151 0.000 0.239 849 G HA3 0.146 4.197 3.960 0.151 0.000 0.239 849 G C -0.268 174.703 174.900 0.119 0.000 1.291 849 G CA -0.074 45.136 45.100 0.184 0.000 0.863 849 G HN 0.169 nan 8.290 nan 0.000 0.560 850 D N 1.837 122.262 120.400 0.041 0.000 2.358 850 D HA 0.048 4.779 4.640 0.151 0.000 0.258 850 D C 1.537 177.789 176.300 -0.079 0.000 1.223 850 D CA -0.492 53.507 54.000 -0.002 0.000 0.886 850 D CB 1.470 42.321 40.800 0.084 0.000 1.120 850 D HN -0.020 nan 8.370 nan 0.000 0.482 851 V N 4.700 124.469 119.914 -0.243 0.000 2.261 851 V HA -0.142 4.068 4.120 0.151 0.000 0.246 851 V C 2.490 178.390 176.094 -0.323 0.000 1.047 851 V CA 2.166 64.232 62.300 -0.390 0.000 1.015 851 V CB -0.905 30.612 31.823 -0.510 0.000 0.642 851 V HN 0.759 nan 8.190 nan 0.000 0.446 852 G N -0.036 108.578 108.800 -0.311 0.000 2.440 852 G HA2 -0.276 3.774 3.960 0.151 0.000 0.218 852 G HA3 -0.276 3.774 3.960 0.151 0.000 0.218 852 G C 1.604 176.321 174.900 -0.305 0.000 1.154 852 G CA 1.246 46.104 45.100 -0.405 0.000 0.767 852 G HN 0.444 nan 8.290 nan 0.000 0.552 853 L N 1.669 122.693 121.223 -0.332 0.000 2.083 853 L HA 0.149 4.580 4.340 0.151 0.000 0.209 853 L C 2.772 179.455 176.870 -0.311 0.000 1.083 853 L CA 2.268 56.737 54.840 -0.618 0.000 0.752 853 L CB -1.013 40.744 42.059 -0.504 0.000 0.899 853 L HN 0.160 nan 8.230 nan 0.000 0.433 854 G N -0.127 108.572 108.800 -0.167 0.000 2.469 854 G HA2 -0.279 3.771 3.960 0.151 0.000 0.219 854 G HA3 -0.279 3.771 3.960 0.151 0.000 0.219 854 G C 1.593 176.434 174.900 -0.098 0.000 1.150 854 G CA 1.287 46.344 45.100 -0.072 0.000 0.763 854 G HN 0.462 nan 8.290 nan 0.000 0.561 855 L N 0.109 121.237 121.223 -0.159 0.000 2.046 855 L HA -0.105 4.325 4.340 0.151 0.000 0.208 855 L C 3.026 179.838 176.870 -0.097 0.000 1.077 855 L CA 0.614 55.368 54.840 -0.144 0.000 0.747 855 L CB -0.622 41.303 42.059 -0.224 0.000 0.896 855 L HN 0.111 nan 8.230 nan 0.000 0.432 856 V N -0.029 119.814 119.914 -0.119 0.000 2.295 856 V HA -0.290 3.920 4.120 0.151 0.000 0.246 856 V C 2.465 178.557 176.094 -0.002 0.000 1.049 856 V CA 1.782 64.057 62.300 -0.042 0.000 1.024 856 V CB -0.581 31.169 31.823 -0.121 0.000 0.648 856 V HN 0.417 nan 8.190 nan 0.000 0.447 857 K N -0.312 120.051 120.400 -0.061 0.000 2.103 857 K HA -0.177 4.233 4.320 0.151 0.000 0.207 857 K C 2.037 178.644 176.600 0.012 0.000 1.048 857 K CA 1.242 57.515 56.287 -0.024 0.000 0.930 857 K CB -0.154 32.318 32.500 -0.047 0.000 0.716 857 K HN 0.348 nan 8.250 nan 0.000 0.444 858 E N -0.313 119.883 120.200 -0.006 0.000 2.511 858 E HA -0.026 4.415 4.350 0.151 0.000 0.196 858 E C 0.904 177.507 176.600 0.005 0.000 1.066 858 E CA 0.532 56.928 56.400 -0.006 0.000 0.871 858 E CB 0.364 30.045 29.700 -0.032 0.000 0.863 858 E HN 0.499 nan 8.360 nan 0.000 0.520 859 G N 1.324 110.157 108.800 0.053 0.000 2.160 859 G HA2 -0.297 3.753 3.960 0.151 0.000 0.251 859 G HA3 -0.297 3.753 3.960 0.151 0.000 0.251 859 G C 0.900 175.677 174.900 -0.204 0.000 1.008 859 G CA 0.652 45.766 45.100 0.023 0.000 0.724 859 G HN 0.346 nan 8.290 nan 0.000 0.514 860 L N -0.815 120.336 121.223 -0.121 0.000 2.270 860 L HA 0.315 4.746 4.340 0.151 0.000 0.210 860 L C 1.469 178.260 176.870 -0.133 0.000 1.104 860 L CA 1.247 56.003 54.840 -0.140 0.000 0.804 860 L CB 0.036 42.038 42.059 -0.095 0.000 0.937 860 L HN 0.531 nan 8.230 nan 0.000 0.450 861 V N -4.201 115.665 119.914 -0.080 0.000 3.078 861 V HA 0.489 4.700 4.120 0.151 0.000 0.311 861 V C -0.453 175.688 176.094 0.078 0.000 1.138 861 V CA -1.095 61.191 62.300 -0.022 0.000 1.007 861 V CB 2.111 33.937 31.823 0.005 0.000 1.045 861 V HN -0.032 nan 8.190 nan 0.000 0.432 862 M N 1.954 121.630 119.600 0.127 0.000 2.342 862 M HA 0.569 5.139 4.480 0.151 0.000 0.332 862 M C -0.368 176.068 176.300 0.226 0.000 1.166 862 M CA -0.815 54.636 55.300 0.252 0.000 1.086 862 M CB 1.752 34.509 32.600 0.262 0.000 1.541 862 M HN 0.580 nan 8.290 nan 0.000 0.462 863 V N 1.438 121.499 119.914 0.246 0.000 2.637 863 V HA 0.049 4.259 4.120 0.151 0.000 0.296 863 V C 0.025 176.239 176.094 0.200 0.000 1.046 863 V CA -0.140 62.312 62.300 0.253 0.000 1.066 863 V CB 0.878 32.847 31.823 0.243 0.000 0.968 863 V HN 0.791 nan 8.190 nan 0.000 0.483 864 E N 4.188 124.513 120.200 0.207 0.000 2.081 864 E HA 0.454 4.894 4.350 0.151 0.000 0.276 864 E C -0.499 176.187 176.600 0.143 0.000 0.950 864 E CA -0.586 55.910 56.400 0.159 0.000 0.776 864 E CB 1.363 31.160 29.700 0.162 0.000 1.094 864 E HN 0.614 nan 8.360 nan 0.000 0.402 865 V N 2.497 122.469 119.914 0.097 0.000 2.834 865 V HA 0.626 4.836 4.120 0.151 0.000 0.301 865 V C 0.054 176.184 176.094 0.059 0.000 1.066 865 V CA -0.558 61.782 62.300 0.068 0.000 1.052 865 V CB 1.174 33.024 31.823 0.045 0.000 1.021 865 V HN 0.665 nan 8.190 nan 0.000 0.480 866 R N 1.937 122.475 120.500 0.064 0.000 2.912 866 R HA 0.531 4.961 4.340 0.151 0.000 0.262 866 R C 0.228 176.568 176.300 0.067 0.000 1.057 866 R CA -0.924 55.217 56.100 0.069 0.000 0.981 866 R CB 2.295 32.678 30.300 0.137 0.000 1.201 866 R HN 0.712 nan 8.270 nan 0.000 0.484 867 K N 0.661 121.091 120.400 0.049 0.000 2.284 867 K HA 0.046 4.457 4.320 0.151 0.000 0.198 867 K C -0.298 176.300 176.600 -0.003 0.000 1.048 867 K CA 0.416 56.713 56.287 0.017 0.000 0.987 867 K CB 0.279 32.779 32.500 -0.001 0.000 0.800 867 K HN 0.402 nan 8.250 nan 0.000 0.486 868 E N 1.594 121.795 120.200 0.002 0.000 2.529 868 E HA -0.092 4.348 4.350 0.151 0.000 0.259 868 E C 0.499 176.993 176.600 -0.177 0.000 0.966 868 E CA 0.281 56.591 56.400 -0.150 0.000 0.937 868 E CB 0.614 30.068 29.700 -0.410 0.000 0.923 868 E HN -0.084 nan 8.360 nan 0.000 0.468 869 K N 2.242 122.540 120.400 -0.170 0.000 2.148 869 K HA -0.156 4.254 4.320 0.151 0.000 0.204 869 K C 1.742 178.244 176.600 -0.163 0.000 1.050 869 K CA 0.976 57.186 56.287 -0.128 0.000 0.942 869 K CB 0.071 32.514 32.500 -0.095 0.000 0.724 869 K HN 0.537 nan 8.250 nan 0.000 0.446 870 Q N -0.444 119.183 119.800 -0.289 0.000 2.437 870 Q HA -0.116 4.314 4.340 0.151 0.000 0.210 870 Q C 0.593 176.470 176.000 -0.206 0.000 0.972 870 Q CA 1.206 56.839 55.803 -0.283 0.000 0.903 870 Q CB -0.089 28.430 28.738 -0.365 0.000 0.967 870 Q HN 0.274 nan 8.270 nan 0.000 0.486 871 F N 1.009 120.916 119.950 -0.072 0.000 2.695 871 F HA 0.242 4.863 4.527 0.158 0.000 0.303 871 F C 1.935 177.583 175.800 -0.254 0.000 1.091 871 F CA -0.366 57.520 58.000 -0.190 0.000 1.300 871 F CB 0.115 39.006 39.000 -0.182 0.000 1.071 871 F HN -0.044 nan 8.300 nan 0.000 0.578 872 Q N 0.942 120.730 119.800 -0.020 0.000 2.119 872 Q HA -0.135 4.295 4.340 0.151 0.000 0.201 872 Q C 2.041 178.006 176.000 -0.059 0.000 0.972 872 Q CA 1.246 57.022 55.803 -0.046 0.000 0.847 872 Q CB -0.308 28.408 28.738 -0.037 0.000 0.903 872 Q HN 0.385 nan 8.270 nan 0.000 0.433 873 K N -0.109 120.265 120.400 -0.044 0.000 2.025 873 K HA -0.073 4.337 4.320 0.151 0.000 0.207 873 K C 2.122 178.695 176.600 -0.046 0.000 1.049 873 K CA 1.126 57.396 56.287 -0.028 0.000 0.933 873 K CB -0.283 32.215 32.500 -0.003 0.000 0.714 873 K HN 0.034 nan 8.250 nan 0.000 0.438 874 V N 1.677 121.525 119.914 -0.110 0.000 2.358 874 V HA -0.190 4.020 4.120 0.151 0.000 0.246 874 V C 1.907 177.815 176.094 -0.311 0.000 1.047 874 V CA 1.440 63.627 62.300 -0.188 0.000 1.035 874 V CB -0.178 31.467 31.823 -0.297 0.000 0.658 874 V HN 0.256 nan 8.190 nan 0.000 0.452 875 I N -0.095 120.221 120.570 -0.422 0.000 2.226 875 I HA -0.223 4.037 4.170 0.151 0.000 0.245 875 I C 2.507 178.588 176.117 -0.060 0.000 1.100 875 I CA 1.989 63.104 61.300 -0.308 0.000 1.374 875 I CB -0.728 37.117 38.000 -0.258 0.000 1.057 875 I HN 0.301 nan 8.210 nan 0.000 0.413 876 T N 0.045 114.573 114.554 -0.043 0.000 2.684 876 T HA -0.276 4.165 4.350 0.151 0.000 0.267 876 T C 1.831 176.560 174.700 0.048 0.000 1.036 876 T CA 1.837 63.940 62.100 0.004 0.000 1.148 876 T CB -0.279 68.585 68.868 -0.006 0.000 0.863 876 T HN 0.472 nan 8.240 nan 0.000 0.436 877 E N -0.261 119.985 120.200 0.076 0.000 2.077 877 E HA -0.154 4.287 4.350 0.151 0.000 0.193 877 E C 1.919 178.631 176.600 0.187 0.000 0.989 877 E CA 1.148 57.622 56.400 0.123 0.000 0.800 877 E CB -0.241 29.550 29.700 0.153 0.000 0.746 877 E HN 0.704 nan 8.360 nan 0.000 0.452 878 Y N 0.601 120.896 120.300 -0.010 0.000 2.181 878 Y HA -0.191 4.446 4.550 0.146 0.000 0.288 878 Y C 2.449 178.361 175.900 0.021 0.000 1.146 878 Y CA 0.782 58.895 58.100 0.021 0.000 1.164 878 Y CB 0.022 38.507 38.460 0.041 0.000 0.982 878 Y HN 0.073 nan 8.280 nan 0.000 0.515 879 L N -0.265 121.058 121.223 0.167 0.000 2.083 879 L HA -0.252 4.178 4.340 0.151 0.000 0.209 879 L C 2.170 179.060 176.870 0.033 0.000 1.083 879 L CA 1.234 56.123 54.840 0.081 0.000 0.752 879 L CB -0.531 41.556 42.059 0.047 0.000 0.899 879 L HN 0.268 nan 8.230 nan 0.000 0.433 880 N N 0.354 119.074 118.700 0.033 0.000 2.120 880 N HA -0.166 4.665 4.740 0.151 0.000 0.188 880 N C 1.789 177.295 175.510 -0.005 0.000 1.024 880 N CA 1.586 54.640 53.050 0.006 0.000 0.852 880 N CB -0.057 38.437 38.487 0.012 0.000 1.003 880 N HN 0.283 nan 8.380 nan 0.000 0.424 881 A N 0.256 123.077 122.820 0.001 0.000 1.933 881 A HA -0.187 4.223 4.320 0.151 0.000 0.218 881 A C 2.156 179.738 177.584 -0.004 0.000 1.175 881 A CA 1.620 53.646 52.037 -0.019 0.000 0.628 881 A CB -0.814 18.146 19.000 -0.065 0.000 0.814 881 A HN 0.558 nan 8.150 nan 0.000 0.444 882 Q N -0.751 119.058 119.800 0.015 0.000 2.050 882 Q HA -0.261 4.169 4.340 0.151 0.000 0.202 882 Q C 2.020 177.951 176.000 -0.115 0.000 0.980 882 Q CA 1.975 57.794 55.803 0.026 0.000 0.840 882 Q CB -0.152 28.622 28.738 0.061 0.000 0.898 882 Q HN 0.628 nan 8.270 nan 0.000 0.424 883 E N -0.131 120.000 120.200 -0.115 0.000 2.110 883 E HA -0.120 4.320 4.350 0.151 0.000 0.193 883 E C 1.917 178.439 176.600 -0.131 0.000 0.988 883 E CA 1.638 57.940 56.400 -0.162 0.000 0.804 883 E CB -0.171 29.463 29.700 -0.110 0.000 0.745 883 E HN 0.261 nan 8.360 nan 0.000 0.458 884 S N -0.273 115.385 115.700 -0.071 0.000 2.383 884 S HA -0.099 4.462 4.470 0.151 0.000 0.227 884 S C 1.952 176.537 174.600 -0.026 0.000 1.026 884 S CA 0.870 59.043 58.200 -0.044 0.000 0.981 884 S CB -0.335 62.851 63.200 -0.024 0.000 0.818 884 S HN 0.493 nan 8.310 nan 0.000 0.472 885 A N 1.741 124.562 122.820 0.001 0.000 1.933 885 A HA -0.115 4.295 4.320 0.151 0.000 0.218 885 A C 2.035 179.683 177.584 0.107 0.000 1.175 885 A CA 1.362 53.465 52.037 0.110 0.000 0.628 885 A CB -0.357 18.794 19.000 0.253 0.000 0.814 885 A HN 0.438 nan 8.150 nan 0.000 0.444 886 K N -0.203 120.070 120.400 -0.212 0.000 2.057 886 K HA -0.058 4.353 4.320 0.151 0.000 0.206 886 K C 2.283 178.818 176.600 -0.109 0.000 1.050 886 K CA 1.483 57.554 56.287 -0.360 0.000 0.935 886 K CB -0.214 31.878 32.500 -0.680 0.000 0.715 886 K HN 0.396 nan 8.250 nan 0.000 0.439 887 S N 0.820 116.463 115.700 -0.095 0.000 2.399 887 S HA -0.099 4.461 4.470 0.151 0.000 0.231 887 S C 1.883 176.477 174.600 -0.011 0.000 1.022 887 S CA 1.149 59.321 58.200 -0.048 0.000 0.983 887 S CB -0.050 63.121 63.200 -0.048 0.000 0.803 887 S HN 0.407 nan 8.310 nan 0.000 0.480 888 A N 0.639 123.463 122.820 0.007 0.000 2.238 888 A HA 0.227 4.637 4.320 0.151 0.000 0.208 888 A C 0.736 178.341 177.584 0.035 0.000 1.177 888 A CA -0.142 51.907 52.037 0.019 0.000 0.804 888 A CB -0.249 18.764 19.000 0.021 0.000 0.823 888 A HN 0.422 nan 8.150 nan 0.000 0.482 889 R N -1.175 119.363 120.500 0.064 0.000 3.264 889 R HA -0.150 4.280 4.340 0.151 0.000 0.251 889 R C -1.132 175.195 176.300 0.045 0.000 0.971 889 R CA 0.523 56.669 56.100 0.076 0.000 0.658 889 R CB -2.195 28.121 30.300 0.026 0.000 1.095 889 R HN 0.500 nan 8.270 nan 0.000 0.443 890 L N 1.008 122.296 121.223 0.108 0.000 2.289 890 L HA 0.274 4.704 4.340 0.151 0.000 0.285 890 L C 1.456 178.291 176.870 -0.058 0.000 1.049 890 L CA -0.563 54.295 54.840 0.029 0.000 0.804 890 L CB 1.074 43.167 42.059 0.057 0.000 1.195 890 L HN 0.325 nan 8.230 nan 0.000 0.428 891 N N 1.718 120.334 118.700 -0.139 0.000 1.758 891 N HA -0.336 4.494 4.740 0.151 0.000 0.152 891 N C 1.170 176.485 175.510 -0.326 0.000 0.558 891 N CA 2.175 55.099 53.050 -0.210 0.000 1.229 891 N CB -0.751 37.627 38.487 -0.183 0.000 1.337 891 N HN 0.528 nan 8.380 nan 0.000 0.432 892 L N -0.219 120.680 121.223 -0.541 0.000 2.129 892 L HA -0.149 4.281 4.340 0.151 0.000 0.212 892 L C 1.686 178.178 176.870 -0.631 0.000 1.087 892 L CA 1.834 56.201 54.840 -0.788 0.000 0.757 892 L CB -0.445 40.767 42.059 -1.413 0.000 0.896 892 L HN 0.467 nan 8.230 nan 0.000 0.434 893 W N -1.532 119.731 121.300 -0.061 0.000 3.223 893 W HA 0.224 4.980 4.660 0.159 0.000 0.389 893 W C 2.092 178.534 176.519 -0.128 0.000 1.118 893 W CA -0.933 56.377 57.345 -0.059 0.000 1.902 893 W CB -0.081 29.356 29.460 -0.039 0.000 1.094 893 W HN -0.104 nan 8.180 nan 0.000 0.666 894 R N 0.038 120.444 120.500 -0.156 0.000 2.117 894 R HA -0.196 4.235 4.340 0.151 0.000 0.243 894 R C 0.811 176.862 176.300 -0.414 0.000 1.143 894 R CA 1.637 57.484 56.100 -0.423 0.000 0.968 894 R CB -0.257 29.518 30.300 -0.875 0.000 0.863 894 R HN 0.303 nan 8.270 nan 0.000 0.444 895 Y N -1.351 119.002 120.300 0.088 0.000 2.458 895 Y HA 0.359 5.000 4.550 0.151 0.000 0.256 895 Y C 1.047 176.999 175.900 0.087 0.000 1.159 895 Y CA 0.276 58.419 58.100 0.071 0.000 1.261 895 Y CB 0.998 39.489 38.460 0.051 0.000 1.119 895 Y HN 0.222 nan 8.280 nan 0.000 0.524 896 G N -0.272 108.652 108.800 0.208 0.000 2.298 896 G HA2 0.052 4.103 3.960 0.151 0.000 0.309 896 G HA3 0.052 4.103 3.960 0.151 0.000 0.309 896 G C -1.871 173.161 174.900 0.219 0.000 1.279 896 G CA -0.453 44.749 45.100 0.169 0.000 1.042 896 G HN 0.090 nan 8.290 nan 0.000 0.480 897 D N 0.000 120.482 120.400 0.137 0.000 6.856 897 D HA 0.000 4.730 4.640 0.151 0.000 0.175 897 D CA 0.000 54.080 54.000 0.134 0.000 0.868 897 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 897 D HN 0.000 nan 8.370 nan 0.000 0.683