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 1sqn_1_B DATA FIRST_RESID 683 DATA SEQUENCE LIPPLINLLM SIEPDVIYAG HDNTKPDTSS SLLTSLNQLG ERQLLSVVKW DATA SEQUENCE SKSLPGFRNL HIDDQITLIQ YSWMSLMVFG LGWRSYKHVS GQMLYFAPDL DATA SEQUENCE ILNEQRMKES SFYSLCLTMW QIPQEFVKLQ VSQEEFLCMK VLLLLNTIPL DATA SEQUENCE EGLRSQTQFE EMRSSYIREL IKAIGLRQXG VVSSSQRFYQ LTKLLDNLHD DATA SEQUENCE LVKQLHLYCL NTFIQSRALS VEFPEMMSEV IAAQLPKILA GMVKPLLFHK DATA SEQUENCE K 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 683 L HA 0.000 nan 4.340 nan 0.000 0.249 683 L C 0.000 176.877 176.870 0.012 0.000 1.165 683 L CA 0.000 54.846 54.840 0.010 0.000 0.813 683 L CB 0.000 42.066 42.059 0.011 0.000 0.961 684 I N 2.734 123.313 120.570 0.015 0.000 2.416 684 I HA 0.483 4.643 4.170 -0.016 0.000 0.288 684 I C -2.067 174.059 176.117 0.015 0.000 1.051 684 I CA -2.129 59.182 61.300 0.018 0.000 1.375 684 I CB 0.613 38.627 38.000 0.023 0.000 1.407 684 I HN 0.139 nan 8.210 nan 0.000 0.516 685 P HA 0.086 nan 4.420 nan 0.000 0.266 685 P C -1.925 175.380 177.300 0.009 0.000 1.193 685 P CA -0.799 62.304 63.100 0.006 0.000 0.770 685 P CB -0.045 31.656 31.700 0.001 0.000 0.836 686 P HA -0.129 nan 4.420 nan 0.000 0.217 686 P C 1.411 178.719 177.300 0.013 0.000 1.150 686 P CA 0.762 63.867 63.100 0.008 0.000 0.832 686 P CB -0.122 31.578 31.700 0.000 0.000 0.787 687 L N -0.637 120.586 121.223 -0.000 0.000 2.131 687 L HA -0.090 4.240 4.340 -0.016 0.000 0.210 687 L C 2.222 179.124 176.870 0.053 0.000 1.092 687 L CA 1.635 56.481 54.840 0.011 0.000 0.759 687 L CB -1.153 40.878 42.059 -0.046 0.000 0.903 687 L HN -0.152 nan 8.230 nan 0.000 0.435 688 I N -0.662 119.936 120.570 0.046 0.000 2.353 688 I HA -0.274 3.886 4.170 -0.016 0.000 0.248 688 I C 1.994 178.148 176.117 0.062 0.000 1.119 688 I CA 1.389 62.726 61.300 0.062 0.000 1.417 688 I CB -0.441 37.586 38.000 0.045 0.000 1.078 688 I HN 0.382 nan 8.210 nan 0.000 0.421 689 N N 0.938 119.667 118.700 0.048 0.000 2.166 689 N HA -0.189 4.541 4.740 -0.016 0.000 0.186 689 N C 2.000 177.546 175.510 0.060 0.000 1.019 689 N CA 0.826 53.906 53.050 0.049 0.000 0.856 689 N CB -0.025 38.484 38.487 0.037 0.000 0.993 689 N HN 0.292 nan 8.380 nan 0.000 0.426 690 L N 1.011 122.270 121.223 0.060 0.000 2.056 690 L HA -0.116 4.214 4.340 -0.016 0.000 0.207 690 L C 1.920 178.847 176.870 0.096 0.000 1.078 690 L CA 1.054 55.935 54.840 0.067 0.000 0.749 690 L CB -0.145 41.948 42.059 0.056 0.000 0.901 690 L HN 0.215 nan 8.230 nan 0.000 0.433 691 L N -0.874 120.418 121.223 0.116 0.000 2.042 691 L HA -0.273 4.057 4.340 -0.016 0.000 0.210 691 L C 2.662 179.624 176.870 0.154 0.000 1.076 691 L CA 1.456 56.392 54.840 0.161 0.000 0.749 691 L CB -0.445 41.709 42.059 0.159 0.000 0.893 691 L HN 0.422 nan 8.230 nan 0.000 0.432 692 M N 0.120 119.786 119.600 0.111 0.000 2.159 692 M HA -0.178 4.292 4.480 -0.016 0.000 0.263 692 M C 2.538 178.903 176.300 0.108 0.000 1.063 692 M CA 2.180 57.541 55.300 0.102 0.000 1.110 692 M CB -0.412 32.236 32.600 0.079 0.000 1.374 692 M HN 0.299 nan 8.290 nan 0.000 0.411 693 S N -0.002 115.758 115.700 0.101 0.000 2.447 693 S HA -0.082 4.378 4.470 -0.016 0.000 0.233 693 S C 1.634 176.304 174.600 0.117 0.000 1.006 693 S CA 1.052 59.308 58.200 0.094 0.000 0.957 693 S CB -1.158 62.087 63.200 0.075 0.000 0.773 693 S HN 0.736 nan 8.310 nan 0.000 0.507 694 I N -1.876 118.789 120.570 0.158 0.000 3.928 694 I HA 0.377 4.537 4.170 -0.016 0.000 0.335 694 I C -0.039 176.256 176.117 0.295 0.000 1.325 694 I CA -0.505 60.923 61.300 0.213 0.000 1.107 694 I CB -0.091 38.029 38.000 0.201 0.000 1.014 694 I HN -0.064 nan 8.210 nan 0.000 0.400 695 E N 4.424 124.751 120.200 0.210 0.000 2.413 695 E HA 0.170 4.510 4.350 -0.016 0.000 0.263 695 E C -1.900 174.763 176.600 0.105 0.000 1.015 695 E CA -1.216 55.261 56.400 0.128 0.000 0.916 695 E CB 0.308 30.067 29.700 0.099 0.000 0.947 695 E HN 0.244 nan 8.360 nan 0.000 0.440 696 P HA 0.078 nan 4.420 nan 0.000 0.272 696 P C -0.178 177.166 177.300 0.072 0.000 1.240 696 P CA -0.127 63.017 63.100 0.074 0.000 0.791 696 P CB 0.844 32.572 31.700 0.047 0.000 0.978 697 D N -0.812 119.633 120.400 0.074 0.000 2.433 697 D HA 0.246 4.876 4.640 -0.016 0.000 0.255 697 D C 0.277 176.605 176.300 0.046 0.000 1.226 697 D CA -0.236 53.804 54.000 0.067 0.000 1.015 697 D CB 0.549 41.392 40.800 0.071 0.000 1.091 697 D HN 0.253 nan 8.370 nan 0.000 0.527 698 V N 0.679 120.604 119.914 0.018 0.000 2.720 698 V HA 0.087 4.197 4.120 -0.016 0.000 0.307 698 V C 0.408 176.441 176.094 -0.101 0.000 1.071 698 V CA 0.906 63.167 62.300 -0.065 0.000 1.199 698 V CB -0.315 31.412 31.823 -0.160 0.000 0.900 698 V HN 0.283 nan 8.190 nan 0.000 0.494 699 I N 4.546 125.044 120.570 -0.120 0.000 2.465 699 I HA 0.504 4.664 4.170 -0.016 0.000 0.291 699 I C -0.796 175.238 176.117 -0.139 0.000 1.014 699 I CA -0.585 60.685 61.300 -0.050 0.000 1.093 699 I CB 1.746 39.768 38.000 0.037 0.000 1.267 699 I HN 0.646 nan 8.210 nan 0.000 0.431 700 Y N 3.176 123.508 120.300 0.054 0.000 2.320 700 Y HA 0.415 4.955 4.550 -0.017 0.000 0.324 700 Y C 1.149 177.073 175.900 0.040 0.000 1.190 700 Y CA -0.280 57.844 58.100 0.039 0.000 1.215 700 Y CB 1.642 40.119 38.460 0.027 0.000 1.221 700 Y HN 0.653 nan 8.280 nan 0.000 0.486 701 A N 1.837 124.769 122.820 0.186 0.000 2.067 701 A HA 0.247 4.557 4.320 -0.016 0.000 0.217 701 A C 1.833 179.492 177.584 0.124 0.000 1.156 701 A CA 0.878 52.988 52.037 0.122 0.000 0.683 701 A CB -1.098 17.951 19.000 0.082 0.000 0.808 701 A HN 1.455 nan 8.150 nan 0.000 0.455 702 G N -0.982 107.904 108.800 0.143 0.000 2.198 702 G HA2 -0.296 3.654 3.960 -0.016 0.000 0.260 702 G HA3 -0.296 3.654 3.960 -0.016 0.000 0.260 702 G C 0.096 175.036 174.900 0.067 0.000 1.025 702 G CA 0.468 45.615 45.100 0.078 0.000 0.769 702 G HN 0.927 nan 8.290 nan 0.000 0.507 703 H N 0.524 119.599 119.070 0.008 0.000 2.652 703 H HA 0.374 4.920 4.556 -0.017 0.000 0.349 703 H C -0.614 174.705 175.328 -0.015 0.000 1.099 703 H CA 0.154 56.196 56.048 -0.011 0.000 1.417 703 H CB 1.230 30.981 29.762 -0.019 0.000 1.457 703 H HN 0.151 nan 8.280 nan 0.000 0.568 704 D N 3.383 123.384 120.400 -0.664 0.000 2.441 704 D HA 0.013 4.643 4.640 -0.016 0.000 0.221 704 D C -0.034 176.076 176.300 -0.317 0.000 1.156 704 D CA -0.185 53.590 54.000 -0.375 0.000 0.896 704 D CB -0.243 40.377 40.800 -0.300 0.000 1.028 704 D HN 0.566 nan 8.370 nan 0.000 0.509 705 N N 2.250 120.931 118.700 -0.031 0.000 2.449 705 N HA 0.023 4.753 4.740 -0.016 0.000 0.191 705 N C 1.588 177.106 175.510 0.014 0.000 1.161 705 N CA 0.747 53.847 53.050 0.082 0.000 0.863 705 N CB 0.463 39.014 38.487 0.106 0.000 0.980 705 N HN 0.553 nan 8.380 nan 0.000 0.458 706 T N -0.598 113.937 114.554 -0.031 0.000 2.904 706 T HA 0.050 4.390 4.350 -0.016 0.000 0.267 706 T C 1.135 175.821 174.700 -0.024 0.000 1.059 706 T CA 1.260 63.343 62.100 -0.028 0.000 1.137 706 T CB -0.248 68.595 68.868 -0.042 0.000 0.879 706 T HN 0.307 nan 8.240 nan 0.000 0.467 707 K N 1.823 122.202 120.400 -0.034 0.000 2.118 707 K HA 0.668 4.978 4.320 -0.016 0.000 0.254 707 K C -2.900 173.704 176.600 0.007 0.000 0.961 707 K CA -2.032 54.242 56.287 -0.023 0.000 0.876 707 K CB -0.057 32.417 32.500 -0.043 0.000 1.077 707 K HN 0.209 nan 8.250 nan 0.000 0.440 708 P HA 0.133 nan 4.420 nan 0.000 0.269 708 P C -0.852 176.469 177.300 0.035 0.000 1.209 708 P CA -0.369 62.740 63.100 0.015 0.000 0.776 708 P CB 0.416 32.117 31.700 0.002 0.000 0.876 709 D N 0.766 121.189 120.400 0.039 0.000 2.443 709 D HA 0.184 4.814 4.640 -0.016 0.000 0.239 709 D C 0.472 176.797 176.300 0.042 0.000 1.136 709 D CA 0.638 54.672 54.000 0.056 0.000 0.879 709 D CB 0.259 41.061 40.800 0.004 0.000 1.195 709 D HN 0.356 nan 8.370 nan 0.000 0.443 710 T N -2.703 111.890 114.554 0.065 0.000 2.916 710 T HA 0.363 4.703 4.350 -0.016 0.000 0.292 710 T C 1.234 175.987 174.700 0.089 0.000 1.055 710 T CA -0.481 61.654 62.100 0.058 0.000 1.009 710 T CB 1.545 70.441 68.868 0.047 0.000 1.118 710 T HN 0.180 nan 8.240 nan 0.000 0.497 711 S N 1.128 116.888 115.700 0.101 0.000 2.382 711 S HA -0.178 4.282 4.470 -0.016 0.000 0.228 711 S C 2.159 176.838 174.600 0.132 0.000 1.027 711 S CA 1.606 59.906 58.200 0.166 0.000 0.991 711 S CB -1.210 62.096 63.200 0.176 0.000 0.823 711 S HN 1.037 nan 8.310 nan 0.000 0.469 712 S N 2.380 118.130 115.700 0.083 0.000 2.387 712 S HA -0.108 4.352 4.470 -0.016 0.000 0.226 712 S C 2.171 176.796 174.600 0.043 0.000 1.026 712 S CA 1.248 59.479 58.200 0.051 0.000 0.972 712 S CB -1.135 62.086 63.200 0.035 0.000 0.814 712 S HN 0.846 nan 8.310 nan 0.000 0.477 713 S N 1.915 117.654 115.700 0.066 0.000 2.368 713 S HA 0.030 4.490 4.470 -0.016 0.000 0.224 713 S C 1.841 176.523 174.600 0.137 0.000 1.029 713 S CA 0.864 59.118 58.200 0.091 0.000 0.988 713 S CB -0.849 62.412 63.200 0.102 0.000 0.838 713 S HN 0.331 nan 8.310 nan 0.000 0.462 714 L N 1.497 122.794 121.223 0.123 0.000 2.017 714 L HA 0.185 4.515 4.340 -0.016 0.000 0.208 714 L C 2.422 179.283 176.870 -0.015 0.000 1.073 714 L CA 1.490 56.360 54.840 0.051 0.000 0.745 714 L CB -0.833 41.310 42.059 0.140 0.000 0.894 714 L HN 0.351 nan 8.230 nan 0.000 0.432 715 L N -1.730 119.488 121.223 -0.007 0.000 2.093 715 L HA -0.199 4.131 4.340 -0.016 0.000 0.208 715 L C 2.294 179.054 176.870 -0.184 0.000 1.085 715 L CA 1.501 56.258 54.840 -0.139 0.000 0.755 715 L CB -0.894 41.101 42.059 -0.107 0.000 0.904 715 L HN 0.234 nan 8.230 nan 0.000 0.435 716 T N -1.184 113.301 114.554 -0.115 0.000 2.777 716 T HA -0.141 4.199 4.350 -0.016 0.000 0.266 716 T C 2.154 176.798 174.700 -0.093 0.000 1.040 716 T CA 1.599 63.620 62.100 -0.131 0.000 1.141 716 T CB -0.029 68.803 68.868 -0.060 0.000 0.868 716 T HN 0.237 nan 8.240 nan 0.000 0.444 717 S N 1.096 116.784 115.700 -0.020 0.000 2.402 717 S HA 0.102 4.562 4.470 -0.016 0.000 0.229 717 S C 1.984 176.535 174.600 -0.083 0.000 1.021 717 S CA 0.616 58.823 58.200 0.011 0.000 0.974 717 S CB -0.345 62.952 63.200 0.161 0.000 0.800 717 S HN 0.355 nan 8.310 nan 0.000 0.484 718 L N 1.676 122.798 121.223 -0.168 0.000 2.083 718 L HA -0.133 4.197 4.340 -0.016 0.000 0.209 718 L C 2.080 178.872 176.870 -0.130 0.000 1.083 718 L CA 0.860 55.570 54.840 -0.216 0.000 0.752 718 L CB -0.601 41.264 42.059 -0.322 0.000 0.899 718 L HN 0.263 nan 8.230 nan 0.000 0.433 719 N N -0.291 118.302 118.700 -0.179 0.000 2.188 719 N HA -0.217 4.513 4.740 -0.016 0.000 0.184 719 N C 1.783 177.246 175.510 -0.078 0.000 1.018 719 N CA 0.995 53.941 53.050 -0.173 0.000 0.858 719 N CB -0.230 37.996 38.487 -0.435 0.000 0.989 719 N HN 0.405 nan 8.380 nan 0.000 0.426 720 Q N 0.376 120.137 119.800 -0.064 0.000 2.050 720 Q HA -0.114 4.216 4.340 -0.016 0.000 0.202 720 Q C 2.008 178.017 176.000 0.014 0.000 0.980 720 Q CA 1.097 56.891 55.803 -0.015 0.000 0.840 720 Q CB -0.139 28.598 28.738 -0.002 0.000 0.898 720 Q HN 0.219 nan 8.270 nan 0.000 0.424 721 L N 0.350 121.583 121.223 0.016 0.000 2.017 721 L HA -0.043 4.287 4.340 -0.016 0.000 0.208 721 L C 2.148 179.057 176.870 0.066 0.000 1.073 721 L CA 2.460 57.329 54.840 0.049 0.000 0.745 721 L CB -1.163 40.922 42.059 0.044 0.000 0.894 721 L HN 0.320 nan 8.230 nan 0.000 0.432 722 G N -1.061 107.774 108.800 0.059 0.000 2.513 722 G HA2 -0.413 3.537 3.960 -0.016 0.000 0.219 722 G HA3 -0.413 3.537 3.960 -0.016 0.000 0.219 722 G C 1.487 176.412 174.900 0.041 0.000 1.160 722 G CA 1.105 46.256 45.100 0.085 0.000 0.767 722 G HN 0.497 nan 8.290 nan 0.000 0.571 723 E N 0.555 120.764 120.200 0.015 0.000 2.051 723 E HA -0.081 4.259 4.350 -0.016 0.000 0.192 723 E C 2.668 179.284 176.600 0.027 0.000 0.991 723 E CA 1.120 57.521 56.400 0.002 0.000 0.799 723 E CB -0.235 29.471 29.700 0.010 0.000 0.748 723 E HN 0.471 nan 8.360 nan 0.000 0.449 724 R N -0.146 120.381 120.500 0.045 0.000 2.081 724 R HA -0.130 4.200 4.340 -0.016 0.000 0.235 724 R C 2.635 178.978 176.300 0.070 0.000 1.131 724 R CA 1.773 57.909 56.100 0.060 0.000 0.960 724 R CB -0.295 30.049 30.300 0.072 0.000 0.856 724 R HN 0.341 nan 8.270 nan 0.000 0.436 725 Q N 0.261 120.109 119.800 0.080 0.000 2.167 725 Q HA -0.135 4.195 4.340 -0.016 0.000 0.202 725 Q C 2.098 178.154 176.000 0.093 0.000 0.970 725 Q CA 0.878 56.737 55.803 0.093 0.000 0.855 725 Q CB -0.079 28.733 28.738 0.123 0.000 0.911 725 Q HN 0.177 nan 8.270 nan 0.000 0.438 726 L N 0.446 121.714 121.223 0.076 0.000 2.017 726 L HA -0.176 4.154 4.340 -0.016 0.000 0.208 726 L C 1.819 178.732 176.870 0.072 0.000 1.073 726 L CA 1.520 56.397 54.840 0.062 0.000 0.745 726 L CB -0.465 41.574 42.059 -0.033 0.000 0.894 726 L HN 0.140 nan 8.230 nan 0.000 0.432 727 L N -0.831 120.428 121.223 0.060 0.000 2.079 727 L HA -0.186 4.145 4.340 -0.016 0.000 0.210 727 L C 2.798 179.727 176.870 0.098 0.000 1.081 727 L CA 1.957 56.840 54.840 0.071 0.000 0.752 727 L CB -1.470 40.625 42.059 0.060 0.000 0.896 727 L HN 0.362 nan 8.230 nan 0.000 0.433 728 S N -1.168 114.592 115.700 0.099 0.000 2.383 728 S HA -0.111 4.349 4.470 -0.016 0.000 0.227 728 S C 2.086 176.783 174.600 0.162 0.000 1.026 728 S CA 1.025 59.294 58.200 0.114 0.000 0.981 728 S CB -0.128 63.122 63.200 0.083 0.000 0.818 728 S HN 0.178 nan 8.310 nan 0.000 0.472 729 V N 1.504 121.508 119.914 0.151 0.000 2.332 729 V HA -0.148 3.962 4.120 -0.016 0.000 0.248 729 V C 2.413 178.690 176.094 0.306 0.000 1.055 729 V CA 1.851 64.296 62.300 0.242 0.000 1.038 729 V CB -0.720 31.218 31.823 0.191 0.000 0.651 729 V HN 0.400 nan 8.190 nan 0.000 0.450 730 V N -0.061 119.974 119.914 0.200 0.000 2.295 730 V HA -0.294 3.816 4.120 -0.016 0.000 0.246 730 V C 2.439 178.634 176.094 0.168 0.000 1.049 730 V CA 2.422 64.825 62.300 0.172 0.000 1.024 730 V CB -0.676 31.223 31.823 0.128 0.000 0.648 730 V HN 0.539 nan 8.190 nan 0.000 0.447 731 K N -0.473 120.029 120.400 0.170 0.000 2.057 731 K HA -0.245 4.065 4.320 -0.016 0.000 0.206 731 K C 1.880 178.590 176.600 0.183 0.000 1.050 731 K CA 1.874 58.253 56.287 0.152 0.000 0.935 731 K CB -0.581 32.003 32.500 0.141 0.000 0.715 731 K HN 0.546 nan 8.250 nan 0.000 0.439 732 W N 1.268 122.577 121.300 0.016 0.000 2.338 732 W HA -0.247 4.402 4.660 -0.017 0.000 0.304 732 W C 2.072 178.566 176.519 -0.042 0.000 1.212 732 W CA 2.575 59.914 57.345 -0.010 0.000 1.264 732 W CB -0.745 28.700 29.460 -0.025 0.000 1.142 732 W HN 0.229 nan 8.180 nan 0.000 0.512 733 S N 0.221 115.826 115.700 -0.158 0.000 2.423 733 S HA -0.161 4.299 4.470 -0.016 0.000 0.231 733 S C 1.732 176.266 174.600 -0.111 0.000 1.014 733 S CA 1.263 59.161 58.200 -0.503 0.000 0.965 733 S CB -0.572 62.397 63.200 -0.385 0.000 0.785 733 S HN 0.371 nan 8.310 nan 0.000 0.495 734 K N 1.109 121.516 120.400 0.011 0.000 2.283 734 K HA 0.125 4.435 4.320 -0.016 0.000 0.202 734 K C 1.642 178.241 176.600 -0.001 0.000 1.048 734 K CA 1.139 57.457 56.287 0.053 0.000 0.948 734 K CB -0.221 32.316 32.500 0.062 0.000 0.742 734 K HN 0.411 nan 8.250 nan 0.000 0.458 735 S N 0.703 116.359 115.700 -0.073 0.000 2.511 735 S HA 0.053 4.513 4.470 -0.016 0.000 0.214 735 S C 0.304 174.817 174.600 -0.144 0.000 0.997 735 S CA -0.442 57.715 58.200 -0.070 0.000 0.908 735 S CB 0.129 63.315 63.200 -0.022 0.000 0.803 735 S HN 0.122 nan 8.310 nan 0.000 0.504 736 L N 4.329 125.367 121.223 -0.309 0.000 2.433 736 L HA 0.332 4.662 4.340 -0.016 0.000 0.275 736 L C -2.833 173.982 176.870 -0.090 0.000 1.128 736 L CA -2.088 52.523 54.840 -0.382 0.000 0.875 736 L CB -0.193 41.342 42.059 -0.874 0.000 1.171 736 L HN -0.154 nan 8.230 nan 0.000 0.463 737 P HA 0.191 nan 4.420 nan 0.000 0.261 737 P C 0.708 178.108 177.300 0.166 0.000 1.183 737 P CA 1.045 64.200 63.100 0.093 0.000 0.761 737 P CB 0.627 32.382 31.700 0.091 0.000 0.785 738 G N 2.656 111.525 108.800 0.116 0.000 2.299 738 G HA2 -0.386 3.564 3.960 -0.016 0.000 0.237 738 G HA3 -0.386 3.564 3.960 -0.016 0.000 0.237 738 G C 0.912 175.898 174.900 0.143 0.000 1.027 738 G CA 0.167 45.342 45.100 0.125 0.000 0.619 738 G HN 0.471 nan 8.290 nan 0.000 0.513 739 F N 2.959 122.890 119.950 -0.031 0.000 2.134 739 F HA 0.022 4.543 4.527 -0.010 0.000 0.299 739 F C 2.837 178.621 175.800 -0.027 0.000 1.097 739 F CA 2.110 60.082 58.000 -0.046 0.000 1.264 739 F CB -0.248 38.667 39.000 -0.142 0.000 1.001 739 F HN 0.392 nan 8.300 nan 0.000 0.479 740 R N -0.059 120.462 120.500 0.035 0.000 2.293 740 R HA -0.116 4.214 4.340 -0.016 0.000 0.219 740 R C 1.146 177.386 176.300 -0.099 0.000 1.091 740 R CA 1.848 57.914 56.100 -0.056 0.000 1.004 740 R CB -1.228 29.073 30.300 0.001 0.000 0.865 740 R HN 0.375 nan 8.270 nan 0.000 0.469 741 N N 0.446 119.101 118.700 -0.075 0.000 2.412 741 N HA 0.126 4.856 4.740 -0.016 0.000 0.184 741 N C -0.179 175.284 175.510 -0.078 0.000 1.101 741 N CA -0.201 52.812 53.050 -0.062 0.000 0.881 741 N CB 0.203 38.677 38.487 -0.022 0.000 0.969 741 N HN 0.082 nan 8.380 nan 0.000 0.459 742 L N 0.923 122.062 121.223 -0.141 0.000 2.436 742 L HA 0.089 4.420 4.340 -0.016 0.000 0.265 742 L C 1.104 177.904 176.870 -0.116 0.000 1.168 742 L CA -0.552 54.213 54.840 -0.126 0.000 0.815 742 L CB 0.262 42.184 42.059 -0.229 0.000 1.109 742 L HN 0.341 nan 8.230 nan 0.000 0.462 743 H N 2.200 121.190 119.070 -0.133 0.000 3.016 743 H HA -0.057 4.485 4.556 -0.022 0.000 0.345 743 H C 0.959 176.195 175.328 -0.152 0.000 1.066 743 H CA 0.120 56.098 56.048 -0.117 0.000 1.390 743 H CB 0.957 30.665 29.762 -0.091 0.000 1.344 743 H HN 0.428 nan 8.280 nan 0.000 0.605 744 I N 3.569 124.037 120.570 -0.171 0.000 2.264 744 I HA -0.277 3.883 4.170 -0.016 0.000 0.248 744 I C 1.885 178.052 176.117 0.083 0.000 1.111 744 I CA 1.088 62.353 61.300 -0.058 0.000 1.382 744 I CB -0.838 37.104 38.000 -0.097 0.000 1.060 744 I HN 0.599 nan 8.210 nan 0.000 0.418 745 D N 0.939 121.558 120.400 0.365 0.000 2.144 745 D HA -0.165 4.465 4.640 -0.016 0.000 0.199 745 D C 1.738 178.015 176.300 -0.039 0.000 0.984 745 D CA 1.132 55.188 54.000 0.092 0.000 0.834 745 D CB -0.198 40.566 40.800 -0.059 0.000 0.955 745 D HN 0.347 nan 8.370 nan 0.000 0.465 746 D N 0.702 121.074 120.400 -0.048 0.000 2.117 746 D HA -0.112 4.518 4.640 -0.016 0.000 0.198 746 D C 2.134 178.348 176.300 -0.143 0.000 0.982 746 D CA 0.701 54.624 54.000 -0.128 0.000 0.828 746 D CB -0.277 40.450 40.800 -0.121 0.000 0.967 746 D HN 0.340 nan 8.370 nan 0.000 0.464 747 Q N 0.166 119.837 119.800 -0.215 0.000 2.084 747 Q HA -0.091 4.239 4.340 -0.016 0.000 0.202 747 Q C 2.482 178.529 176.000 0.078 0.000 0.978 747 Q CA 0.820 56.459 55.803 -0.273 0.000 0.844 747 Q CB -0.064 28.420 28.738 -0.424 0.000 0.898 747 Q HN 0.337 nan 8.270 nan 0.000 0.426 748 I N 0.251 120.829 120.570 0.013 0.000 2.226 748 I HA -0.281 3.879 4.170 -0.016 0.000 0.245 748 I C 2.227 178.329 176.117 -0.024 0.000 1.100 748 I CA 1.216 62.533 61.300 0.029 0.000 1.374 748 I CB -0.386 37.616 38.000 0.004 0.000 1.057 748 I HN 0.209 nan 8.210 nan 0.000 0.413 749 T N 1.296 115.768 114.554 -0.136 0.000 2.708 749 T HA -0.123 4.217 4.350 -0.016 0.000 0.266 749 T C 1.947 176.404 174.700 -0.406 0.000 1.037 749 T CA 1.286 63.163 62.100 -0.372 0.000 1.146 749 T CB -0.312 68.275 68.868 -0.467 0.000 0.865 749 T HN 0.230 nan 8.240 nan 0.000 0.435 750 L N 0.234 121.388 121.223 -0.115 0.000 2.046 750 L HA -0.046 4.284 4.340 -0.016 0.000 0.208 750 L C 2.470 179.459 176.870 0.197 0.000 1.077 750 L CA 1.236 56.132 54.840 0.094 0.000 0.747 750 L CB -0.601 41.651 42.059 0.321 0.000 0.896 750 L HN 0.270 nan 8.230 nan 0.000 0.432 751 I N -0.582 120.130 120.570 0.237 0.000 2.179 751 I HA -0.316 3.844 4.170 -0.016 0.000 0.242 751 I C 2.624 178.930 176.117 0.316 0.000 1.088 751 I CA 1.364 62.819 61.300 0.260 0.000 1.357 751 I CB -0.339 37.804 38.000 0.239 0.000 1.051 751 I HN 0.344 nan 8.210 nan 0.000 0.409 752 Q N -0.356 119.580 119.800 0.227 0.000 2.170 752 Q HA -0.207 4.123 4.340 -0.016 0.000 0.203 752 Q C 2.107 178.413 176.000 0.509 0.000 0.976 752 Q CA 1.434 57.434 55.803 0.329 0.000 0.858 752 Q CB -0.069 28.749 28.738 0.133 0.000 0.907 752 Q HN 0.503 nan 8.270 nan 0.000 0.433 753 Y N -0.269 120.155 120.300 0.207 0.000 2.337 753 Y HA -0.055 4.490 4.550 -0.009 0.000 0.293 753 Y C 2.510 178.463 175.900 0.088 0.000 1.123 753 Y CA 1.074 59.247 58.100 0.120 0.000 1.201 753 Y CB -0.312 38.199 38.460 0.085 0.000 1.011 753 Y HN 0.139 nan 8.280 nan 0.000 0.545 754 S N -0.405 115.474 115.700 0.299 0.000 2.539 754 S HA -0.036 4.425 4.470 -0.016 0.000 0.221 754 S C 1.709 176.363 174.600 0.089 0.000 0.987 754 S CA -0.286 58.003 58.200 0.148 0.000 0.929 754 S CB -1.015 62.282 63.200 0.161 0.000 0.832 754 S HN 0.584 nan 8.310 nan 0.000 0.492 755 W N 1.465 122.860 121.300 0.158 0.000 2.318 755 W HA -0.198 4.449 4.660 -0.021 0.000 0.313 755 W C 1.655 178.248 176.519 0.123 0.000 1.221 755 W CA 1.210 58.632 57.345 0.127 0.000 1.266 755 W CB -1.139 28.396 29.460 0.125 0.000 1.150 755 W HN 0.423 nan 8.180 nan 0.000 0.496 756 M N 2.365 121.490 119.600 -0.792 0.000 2.117 756 M HA -0.157 4.313 4.480 -0.016 0.000 0.262 756 M C 2.325 178.470 176.300 -0.259 0.000 1.065 756 M CA 2.685 57.573 55.300 -0.686 0.000 1.114 756 M CB -0.745 31.276 32.600 -0.966 0.000 1.361 756 M HN -0.066 nan 8.290 nan 0.000 0.408 757 S N 0.456 116.019 115.700 -0.228 0.000 2.356 757 S HA -0.106 4.354 4.470 -0.016 0.000 0.223 757 S C 1.829 176.416 174.600 -0.023 0.000 1.032 757 S CA 1.659 59.775 58.200 -0.139 0.000 1.005 757 S CB -0.661 62.434 63.200 -0.174 0.000 0.867 757 S HN 0.554 nan 8.310 nan 0.000 0.449 758 L N 0.769 121.994 121.223 0.004 0.000 2.046 758 L HA -0.137 4.193 4.340 -0.016 0.000 0.208 758 L C 2.567 179.525 176.870 0.147 0.000 1.077 758 L CA 1.219 56.090 54.840 0.052 0.000 0.747 758 L CB -0.565 41.504 42.059 0.017 0.000 0.896 758 L HN 0.338 nan 8.230 nan 0.000 0.432 759 M N -1.181 118.516 119.600 0.161 0.000 2.099 759 M HA -0.188 4.282 4.480 -0.016 0.000 0.262 759 M C 2.396 178.811 176.300 0.192 0.000 1.067 759 M CA 1.435 56.856 55.300 0.201 0.000 1.124 759 M CB -0.378 32.384 32.600 0.271 0.000 1.353 759 M HN 0.112 nan 8.290 nan 0.000 0.410 760 V N -0.351 119.651 119.914 0.148 0.000 2.548 760 V HA -0.214 3.896 4.120 -0.016 0.000 0.249 760 V C 2.020 178.233 176.094 0.197 0.000 1.055 760 V CA 1.493 63.869 62.300 0.127 0.000 1.065 760 V CB -0.403 31.451 31.823 0.051 0.000 0.681 760 V HN 0.362 nan 8.190 nan 0.000 0.462 761 F N 1.604 121.607 119.950 0.088 0.000 2.186 761 F HA 0.087 4.605 4.527 -0.015 0.000 0.299 761 F C 2.128 178.181 175.800 0.420 0.000 1.090 761 F CA 1.545 59.681 58.000 0.226 0.000 1.307 761 F CB -0.764 38.342 39.000 0.176 0.000 1.019 761 F HN 0.209 nan 8.300 nan 0.000 0.489 762 G N -0.065 108.993 108.800 0.430 0.000 2.403 762 G HA2 -0.224 3.726 3.960 -0.016 0.000 0.216 762 G HA3 -0.224 3.726 3.960 -0.016 0.000 0.216 762 G C 1.612 176.657 174.900 0.242 0.000 1.154 762 G CA 0.789 46.119 45.100 0.383 0.000 0.784 762 G HN 0.416 nan 8.290 nan 0.000 0.538 763 L N 1.546 122.867 121.223 0.164 0.000 2.083 763 L HA 0.163 4.493 4.340 -0.016 0.000 0.209 763 L C 2.640 179.514 176.870 0.006 0.000 1.083 763 L CA 2.363 57.228 54.840 0.042 0.000 0.752 763 L CB -0.842 41.186 42.059 -0.052 0.000 0.899 763 L HN 0.122 nan 8.230 nan 0.000 0.433 764 G N -0.940 107.868 108.800 0.014 0.000 2.421 764 G HA2 -0.313 3.637 3.960 -0.016 0.000 0.216 764 G HA3 -0.313 3.637 3.960 -0.016 0.000 0.216 764 G C 1.484 176.470 174.900 0.145 0.000 1.171 764 G CA 0.679 45.711 45.100 -0.114 0.000 0.775 764 G HN 0.635 nan 8.290 nan 0.000 0.543 765 W N 1.435 122.776 121.300 0.068 0.000 2.355 765 W HA -0.041 4.609 4.660 -0.016 0.000 0.309 765 W C 2.704 179.116 176.519 -0.178 0.000 1.206 765 W CA 1.139 58.389 57.345 -0.158 0.000 1.284 765 W CB -0.044 28.838 29.460 -0.963 0.000 1.145 765 W HN 0.161 nan 8.180 nan 0.000 0.502 766 R N 0.107 120.547 120.500 -0.100 0.000 2.096 766 R HA -0.133 4.197 4.340 -0.016 0.000 0.235 766 R C 2.419 178.565 176.300 -0.257 0.000 1.127 766 R CA 1.939 57.920 56.100 -0.198 0.000 0.968 766 R CB -0.650 29.698 30.300 0.079 0.000 0.861 766 R HN 0.053 nan 8.270 nan 0.000 0.440 767 S N 0.148 115.801 115.700 -0.078 0.000 2.368 767 S HA -0.159 4.301 4.470 -0.016 0.000 0.224 767 S C 1.555 176.121 174.600 -0.056 0.000 1.029 767 S CA 0.938 59.129 58.200 -0.015 0.000 0.988 767 S CB -0.378 62.839 63.200 0.027 0.000 0.838 767 S HN 0.358 nan 8.310 nan 0.000 0.462 768 Y N 2.635 122.777 120.300 -0.264 0.000 2.165 768 Y HA -0.100 4.440 4.550 -0.017 0.000 0.286 768 Y C 1.923 177.521 175.900 -0.503 0.000 1.155 768 Y CA 1.355 59.257 58.100 -0.330 0.000 1.164 768 Y CB -0.206 38.050 38.460 -0.339 0.000 0.978 768 Y HN 0.013 nan 8.280 nan 0.000 0.513 769 K N -1.204 118.683 120.400 -0.855 0.000 2.243 769 K HA -0.033 4.278 4.320 -0.016 0.000 0.201 769 K C 1.755 177.834 176.600 -0.867 0.000 1.051 769 K CA 1.082 56.718 56.287 -1.083 0.000 0.970 769 K CB -0.265 31.442 32.500 -1.321 0.000 0.755 769 K HN 0.510 nan 8.250 nan 0.000 0.465 770 H N -0.677 118.078 119.070 -0.526 0.000 2.604 770 H HA 0.099 4.645 4.556 -0.017 0.000 0.273 770 H C 1.211 176.398 175.328 -0.236 0.000 0.971 770 H CA 0.839 56.612 56.048 -0.458 0.000 1.249 770 H CB 0.835 30.081 29.762 -0.860 0.000 1.449 770 H HN -0.045 nan 8.280 nan 0.000 0.512 771 V N -2.353 117.522 119.914 -0.065 0.000 3.017 771 V HA 0.326 4.436 4.120 -0.016 0.000 0.354 771 V C 0.517 176.617 176.094 0.009 0.000 1.389 771 V CA -0.355 61.959 62.300 0.023 0.000 1.163 771 V CB 0.338 32.232 31.823 0.118 0.000 1.178 771 V HN 0.136 nan 8.190 nan 0.000 0.547 772 S N 1.334 116.993 115.700 -0.067 0.000 3.477 772 S HA -0.210 4.250 4.470 -0.016 0.000 0.357 772 S C 1.739 176.386 174.600 0.079 0.000 1.083 772 S CA 1.739 59.920 58.200 -0.032 0.000 1.042 772 S CB -1.603 61.587 63.200 -0.016 0.000 0.911 772 S HN 2.478 nan 8.310 nan 0.000 0.490 773 G N -0.222 108.645 108.800 0.110 0.000 2.168 773 G HA2 -0.331 3.619 3.960 -0.016 0.000 0.263 773 G HA3 -0.331 3.619 3.960 -0.016 0.000 0.263 773 G C 0.317 175.409 174.900 0.320 0.000 0.977 773 G CA 0.564 45.770 45.100 0.176 0.000 0.659 773 G HN 0.579 nan 8.290 nan 0.000 0.533 774 Q N -0.719 119.254 119.800 0.289 0.000 2.220 774 Q HA 0.488 4.818 4.340 -0.016 0.000 0.205 774 Q C 1.103 177.304 176.000 0.334 0.000 0.865 774 Q CA 0.612 56.681 55.803 0.444 0.000 0.960 774 Q CB 0.237 29.128 28.738 0.254 0.000 1.097 774 Q HN 0.766 nan 8.270 nan 0.000 0.493 775 M N -0.169 119.508 119.600 0.128 0.000 2.622 775 M HA 0.418 4.889 4.480 -0.016 0.000 0.276 775 M C -0.980 175.188 176.300 -0.221 0.000 1.265 775 M CA -0.776 54.424 55.300 -0.167 0.000 0.850 775 M CB 2.081 34.642 32.600 -0.065 0.000 1.720 775 M HN -0.165 nan 8.290 nan 0.000 0.465 776 L N 1.725 122.721 121.223 -0.379 0.000 2.261 776 L HA 0.271 4.601 4.340 -0.016 0.000 0.289 776 L C -1.120 175.571 176.870 -0.298 0.000 1.059 776 L CA -0.301 54.290 54.840 -0.416 0.000 0.816 776 L CB 0.152 41.853 42.059 -0.596 0.000 1.191 776 L HN 0.551 nan 8.230 nan 0.000 0.431 777 Y N 3.911 124.030 120.300 -0.302 0.000 2.821 777 Y HA 0.191 4.730 4.550 -0.017 0.000 0.331 777 Y C 0.697 176.506 175.900 -0.151 0.000 1.251 777 Y CA -0.318 57.693 58.100 -0.148 0.000 1.494 777 Y CB -0.045 38.378 38.460 -0.061 0.000 1.493 777 Y HN 0.487 nan 8.280 nan 0.000 0.496 778 F N 2.197 122.117 119.950 -0.051 0.000 2.146 778 F HA 0.077 4.594 4.527 -0.017 0.000 0.298 778 F C 1.454 177.239 175.800 -0.026 0.000 1.096 778 F CA 1.159 59.156 58.000 -0.005 0.000 1.275 778 F CB -0.004 38.971 39.000 -0.042 0.000 1.008 778 F HN 0.428 nan 8.300 nan 0.000 0.480 779 A N -1.647 121.155 122.820 -0.029 0.000 2.599 779 A HA 0.489 4.799 4.320 -0.016 0.000 0.290 779 A C -2.169 175.113 177.584 -0.502 0.000 1.101 779 A CA -1.000 50.950 52.037 -0.145 0.000 0.674 779 A CB 0.235 19.210 19.000 -0.041 0.000 1.277 779 A HN -0.174 nan 8.150 nan 0.000 0.419 780 P HA -0.062 nan 4.420 nan 0.000 0.220 780 P C 0.289 177.501 177.300 -0.147 0.000 1.148 780 P CA 1.749 64.651 63.100 -0.329 0.000 0.803 780 P CB 0.107 31.729 31.700 -0.130 0.000 0.782 781 D N -1.721 118.679 120.400 -0.000 0.000 2.402 781 D HA 0.109 4.739 4.640 -0.016 0.000 0.216 781 D C 0.023 176.324 176.300 0.002 0.000 1.128 781 D CA -0.176 53.862 54.000 0.063 0.000 0.833 781 D CB -0.203 40.716 40.800 0.199 0.000 0.971 781 D HN 0.086 nan 8.370 nan 0.000 0.503 782 L N 1.103 122.271 121.223 -0.092 0.000 2.489 782 L HA 0.420 4.750 4.340 -0.016 0.000 0.257 782 L C -1.646 175.176 176.870 -0.081 0.000 1.215 782 L CA -0.432 54.350 54.840 -0.096 0.000 0.915 782 L CB 0.809 42.816 42.059 -0.087 0.000 1.146 782 L HN -0.066 nan 8.230 nan 0.000 0.494 783 I N 3.652 124.142 120.570 -0.133 0.000 2.404 783 I HA 0.413 4.573 4.170 -0.016 0.000 0.293 783 I C -0.682 175.395 176.117 -0.066 0.000 0.992 783 I CA -0.667 60.550 61.300 -0.138 0.000 1.149 783 I CB 1.783 39.654 38.000 -0.216 0.000 1.315 783 I HN 0.255 nan 8.210 nan 0.000 0.446 784 L N 6.197 127.396 121.223 -0.040 0.000 2.316 784 L HA 0.366 4.696 4.340 -0.016 0.000 0.280 784 L C -0.251 176.510 176.870 -0.182 0.000 1.006 784 L CA -0.814 53.977 54.840 -0.081 0.000 0.836 784 L CB 1.188 43.237 42.059 -0.015 0.000 1.221 784 L HN 0.673 nan 8.230 nan 0.000 0.418 785 N N 1.164 119.767 118.700 -0.162 0.000 2.322 785 N HA -0.008 4.722 4.740 -0.016 0.000 0.270 785 N C 0.666 176.026 175.510 -0.251 0.000 1.286 785 N CA -0.513 52.422 53.050 -0.192 0.000 0.948 785 N CB 0.654 39.083 38.487 -0.096 0.000 1.164 785 N HN 0.549 nan 8.380 nan 0.000 0.551 786 E N -1.467 118.594 120.200 -0.232 0.000 2.150 786 E HA -0.278 4.062 4.350 -0.016 0.000 0.193 786 E C 1.434 177.946 176.600 -0.147 0.000 0.985 786 E CA 0.752 57.032 56.400 -0.200 0.000 0.814 786 E CB 0.048 29.762 29.700 0.023 0.000 0.752 786 E HN 0.629 nan 8.360 nan 0.000 0.466 787 Q N 1.034 120.758 119.800 -0.126 0.000 2.084 787 Q HA -0.161 4.169 4.340 -0.016 0.000 0.202 787 Q C 2.009 177.901 176.000 -0.179 0.000 0.978 787 Q CA 1.708 57.425 55.803 -0.144 0.000 0.844 787 Q CB -0.153 28.528 28.738 -0.096 0.000 0.898 787 Q HN 0.138 nan 8.270 nan 0.000 0.426 788 R N -0.973 119.429 120.500 -0.163 0.000 2.092 788 R HA -0.033 4.297 4.340 -0.016 0.000 0.231 788 R C 2.206 178.373 176.300 -0.222 0.000 1.119 788 R CA 1.466 57.464 56.100 -0.169 0.000 0.970 788 R CB -0.097 30.119 30.300 -0.141 0.000 0.864 788 R HN 0.363 nan 8.270 nan 0.000 0.440 789 M N 0.442 119.909 119.600 -0.222 0.000 2.117 789 M HA -0.155 4.315 4.480 -0.016 0.000 0.262 789 M C 2.780 178.919 176.300 -0.267 0.000 1.065 789 M CA 2.318 57.499 55.300 -0.198 0.000 1.114 789 M CB -0.339 32.234 32.600 -0.044 0.000 1.361 789 M HN 0.171 nan 8.290 nan 0.000 0.408 790 K N 0.987 121.092 120.400 -0.491 0.000 2.147 790 K HA -0.141 4.169 4.320 -0.016 0.000 0.205 790 K C 1.397 177.746 176.600 -0.419 0.000 1.049 790 K CA 1.853 57.642 56.287 -0.830 0.000 0.936 790 K CB -1.119 30.918 32.500 -0.772 0.000 0.722 790 K HN 0.634 nan 8.250 nan 0.000 0.446 791 E N 0.737 120.761 120.200 -0.294 0.000 2.476 791 E HA -0.016 4.324 4.350 -0.016 0.000 0.191 791 E C 1.984 178.464 176.600 -0.199 0.000 1.064 791 E CA 0.639 56.919 56.400 -0.200 0.000 0.866 791 E CB 0.259 29.869 29.700 -0.151 0.000 0.952 791 E HN 0.729 nan 8.360 nan 0.000 0.492 792 S N 0.263 115.778 115.700 -0.308 0.000 2.436 792 S HA -0.117 4.343 4.470 -0.016 0.000 0.228 792 S C 1.549 175.967 174.600 -0.302 0.000 1.014 792 S CA 0.703 58.627 58.200 -0.459 0.000 0.950 792 S CB 0.020 62.585 63.200 -1.058 0.000 0.784 792 S HN 0.290 nan 8.310 nan 0.000 0.504 793 S N 0.033 115.639 115.700 -0.157 0.000 2.252 793 S HA -0.161 4.299 4.470 -0.016 0.000 0.255 793 S C 0.060 174.821 174.600 0.268 0.000 1.283 793 S CA 0.444 58.702 58.200 0.097 0.000 1.272 793 S CB -2.877 60.456 63.200 0.222 0.000 1.577 793 S HN 1.457 nan 8.310 nan 0.000 0.626 794 F N -0.605 119.409 119.950 0.108 0.000 2.541 794 F HA 0.700 5.218 4.527 -0.015 0.000 0.368 794 F C 0.691 176.553 175.800 0.103 0.000 1.530 794 F CA -1.168 56.886 58.000 0.091 0.000 1.102 794 F CB -0.679 38.304 39.000 -0.029 0.000 1.382 794 F HN 0.089 nan 8.300 nan 0.000 0.541 795 Y N 1.320 121.565 120.300 -0.093 0.000 2.114 795 Y HA -0.226 4.314 4.550 -0.016 0.000 0.282 795 Y C 2.543 178.456 175.900 0.022 0.000 1.165 795 Y CA 1.964 60.016 58.100 -0.079 0.000 1.148 795 Y CB -0.659 37.772 38.460 -0.049 0.000 0.972 795 Y HN 0.458 nan 8.280 nan 0.000 0.504 796 S N -0.587 115.129 115.700 0.028 0.000 2.382 796 S HA -0.172 4.289 4.470 -0.016 0.000 0.228 796 S C 2.092 176.677 174.600 -0.025 0.000 1.027 796 S CA 1.307 59.457 58.200 -0.084 0.000 0.991 796 S CB -0.679 62.529 63.200 0.012 0.000 0.823 796 S HN 0.438 nan 8.310 nan 0.000 0.469 797 L N 1.173 122.425 121.223 0.048 0.000 2.093 797 L HA 0.029 4.359 4.340 -0.016 0.000 0.208 797 L C 2.523 179.439 176.870 0.077 0.000 1.085 797 L CA 1.630 56.480 54.840 0.017 0.000 0.755 797 L CB -0.949 41.037 42.059 -0.122 0.000 0.904 797 L HN 0.434 nan 8.230 nan 0.000 0.435 798 C N -0.784 118.602 119.300 0.143 0.000 2.413 798 C HA -0.169 4.281 4.460 -0.016 0.000 0.276 798 C C 2.719 177.769 174.990 0.099 0.000 1.236 798 C CA 0.865 59.963 59.018 0.133 0.000 1.735 798 C CB -1.036 26.756 27.740 0.087 0.000 2.031 798 C HN 0.540 nan 8.230 nan 0.000 0.474 799 L N 0.118 121.356 121.223 0.024 0.000 2.042 799 L HA -0.193 4.137 4.340 -0.016 0.000 0.210 799 L C 2.695 179.612 176.870 0.078 0.000 1.076 799 L CA 1.824 56.709 54.840 0.074 0.000 0.749 799 L CB -1.152 40.814 42.059 -0.155 0.000 0.893 799 L HN 0.375 nan 8.230 nan 0.000 0.432 800 T N -0.487 114.081 114.554 0.023 0.000 2.720 800 T HA -0.209 4.132 4.350 -0.016 0.000 0.268 800 T C 1.911 176.626 174.700 0.026 0.000 1.037 800 T CA 1.467 63.572 62.100 0.010 0.000 1.144 800 T CB -0.136 68.731 68.868 -0.001 0.000 0.864 800 T HN 0.242 nan 8.240 nan 0.000 0.444 801 M N -0.849 118.785 119.600 0.057 0.000 2.254 801 M HA -0.001 4.469 4.480 -0.016 0.000 0.265 801 M C 2.057 178.404 176.300 0.077 0.000 1.066 801 M CA 1.045 56.371 55.300 0.044 0.000 1.123 801 M CB -0.193 32.443 32.600 0.060 0.000 1.388 801 M HN 0.329 nan 8.290 nan 0.000 0.425 802 W N 1.877 123.115 121.300 -0.104 0.000 2.525 802 W HA -0.121 4.529 4.660 -0.017 0.000 0.259 802 W C 1.918 178.348 176.519 -0.147 0.000 1.253 802 W CA 1.102 58.372 57.345 -0.124 0.000 1.262 802 W CB -0.530 28.878 29.460 -0.086 0.000 1.122 802 W HN 0.320 nan 8.180 nan 0.000 0.607 803 Q N -0.284 119.513 119.800 -0.005 0.000 2.181 803 Q HA -0.222 4.108 4.340 -0.016 0.000 0.205 803 Q C 2.137 178.012 176.000 -0.208 0.000 0.980 803 Q CA 1.999 57.719 55.803 -0.139 0.000 0.862 803 Q CB -0.427 28.250 28.738 -0.101 0.000 0.905 803 Q HN 0.333 nan 8.270 nan 0.000 0.429 804 I N 0.840 121.276 120.570 -0.224 0.000 2.163 804 I HA -0.190 3.970 4.170 -0.016 0.000 0.240 804 I C -0.812 174.878 176.117 -0.711 0.000 1.081 804 I CA 0.839 61.871 61.300 -0.446 0.000 1.353 804 I CB -1.273 36.479 38.000 -0.414 0.000 1.054 804 I HN 0.137 nan 8.210 nan 0.000 0.407 805 P HA -0.169 nan 4.420 nan 0.000 0.218 805 P C 1.337 178.461 177.300 -0.293 0.000 1.149 805 P CA 1.342 64.221 63.100 -0.369 0.000 0.817 805 P CB -0.158 31.512 31.700 -0.050 0.000 0.785 806 Q N -0.185 119.443 119.800 -0.288 0.000 2.167 806 Q HA -0.138 4.192 4.340 -0.016 0.000 0.202 806 Q C 2.000 177.867 176.000 -0.221 0.000 0.970 806 Q CA 1.080 56.720 55.803 -0.272 0.000 0.855 806 Q CB -0.562 27.965 28.738 -0.352 0.000 0.911 806 Q HN 0.377 nan 8.270 nan 0.000 0.438 807 E N 0.137 120.195 120.200 -0.236 0.000 2.150 807 E HA -0.045 4.295 4.350 -0.016 0.000 0.193 807 E C 1.907 178.491 176.600 -0.028 0.000 0.985 807 E CA 0.490 56.810 56.400 -0.134 0.000 0.814 807 E CB -0.194 29.434 29.700 -0.120 0.000 0.752 807 E HN 0.446 nan 8.360 nan 0.000 0.466 808 F N 0.309 120.052 119.950 -0.345 0.000 2.186 808 F HA -0.186 4.330 4.527 -0.017 0.000 0.299 808 F C 2.421 177.745 175.800 -0.793 0.000 1.090 808 F CA 0.261 57.901 58.000 -0.600 0.000 1.307 808 F CB 0.005 38.469 39.000 -0.895 0.000 1.019 808 F HN -0.103 nan 8.300 nan 0.000 0.489 809 V N 0.502 120.156 119.914 -0.432 0.000 2.295 809 V HA -0.329 3.781 4.120 -0.016 0.000 0.246 809 V C 2.267 178.313 176.094 -0.079 0.000 1.049 809 V CA 2.040 64.225 62.300 -0.191 0.000 1.024 809 V CB -0.625 31.163 31.823 -0.057 0.000 0.648 809 V HN 0.248 nan 8.190 nan 0.000 0.447 810 K N -0.072 120.280 120.400 -0.081 0.000 2.057 810 K HA -0.129 4.181 4.320 -0.016 0.000 0.207 810 K C 1.922 178.512 176.600 -0.016 0.000 1.049 810 K CA 1.602 57.864 56.287 -0.043 0.000 0.931 810 K CB -0.164 32.306 32.500 -0.050 0.000 0.714 810 K HN 0.417 nan 8.250 nan 0.000 0.440 811 L N 0.545 121.760 121.223 -0.013 0.000 2.558 811 L HA 0.043 4.373 4.340 -0.016 0.000 0.225 811 L C 0.952 177.834 176.870 0.020 0.000 1.128 811 L CA 0.567 55.414 54.840 0.012 0.000 0.868 811 L CB -0.404 41.675 42.059 0.034 0.000 1.006 811 L HN 0.402 nan 8.230 nan 0.000 0.454 812 Q N 0.319 120.128 119.800 0.014 0.000 2.443 812 Q HA -0.155 4.175 4.340 -0.016 0.000 0.337 812 Q C 0.032 176.090 176.000 0.096 0.000 1.401 812 Q CA 0.858 56.717 55.803 0.093 0.000 0.943 812 Q CB -3.212 25.579 28.738 0.089 0.000 1.177 812 Q HN 0.231 nan 8.270 nan 0.000 0.394 813 V N 2.119 122.053 119.914 0.033 0.000 2.617 813 V HA 0.352 4.462 4.120 -0.016 0.000 0.304 813 V C 1.414 177.643 176.094 0.225 0.000 1.040 813 V CA 0.383 62.706 62.300 0.040 0.000 1.149 813 V CB 1.184 32.889 31.823 -0.197 0.000 0.914 813 V HN 1.321 nan 8.190 nan 0.000 0.487 814 S N 3.362 119.149 115.700 0.146 0.000 2.652 814 S HA 0.253 4.713 4.470 -0.016 0.000 0.270 814 S C 0.829 175.516 174.600 0.145 0.000 1.243 814 S CA -0.185 58.126 58.200 0.184 0.000 0.999 814 S CB 1.424 64.682 63.200 0.098 0.000 0.973 814 S HN 0.704 nan 8.310 nan 0.000 0.544 815 Q N 0.671 120.588 119.800 0.196 0.000 2.135 815 Q HA -0.186 4.144 4.340 -0.016 0.000 0.204 815 Q C 1.531 177.508 176.000 -0.039 0.000 0.981 815 Q CA 2.271 58.090 55.803 0.027 0.000 0.856 815 Q CB -0.419 28.420 28.738 0.169 0.000 0.902 815 Q HN 0.869 nan 8.270 nan 0.000 0.425 816 E N 0.369 120.578 120.200 0.016 0.000 2.072 816 E HA -0.161 4.180 4.350 -0.016 0.000 0.191 816 E C 1.860 178.454 176.600 -0.010 0.000 0.985 816 E CA 1.527 57.934 56.400 0.012 0.000 0.801 816 E CB -0.038 29.680 29.700 0.030 0.000 0.750 816 E HN 0.511 nan 8.360 nan 0.000 0.452 817 E N -0.264 119.929 120.200 -0.012 0.000 2.072 817 E HA -0.152 4.189 4.350 -0.016 0.000 0.191 817 E C 1.785 178.346 176.600 -0.065 0.000 0.985 817 E CA 0.785 57.172 56.400 -0.021 0.000 0.801 817 E CB -0.194 29.503 29.700 -0.006 0.000 0.750 817 E HN 0.228 nan 8.360 nan 0.000 0.452 818 F N 1.534 121.283 119.950 -0.336 0.000 2.134 818 F HA -0.165 4.352 4.527 -0.015 0.000 0.299 818 F C 1.815 177.466 175.800 -0.248 0.000 1.097 818 F CA 1.246 58.968 58.000 -0.463 0.000 1.264 818 F CB -0.134 38.064 39.000 -1.336 0.000 1.001 818 F HN -0.091 nan 8.300 nan 0.000 0.479 819 L N -0.704 120.311 121.223 -0.347 0.000 2.046 819 L HA -0.275 4.055 4.340 -0.016 0.000 0.208 819 L C 2.584 179.333 176.870 -0.201 0.000 1.077 819 L CA 1.340 55.990 54.840 -0.317 0.000 0.747 819 L CB -1.009 41.008 42.059 -0.070 0.000 0.896 819 L HN 0.281 nan 8.230 nan 0.000 0.432 820 C N -0.760 118.482 119.300 -0.096 0.000 2.457 820 C HA -0.092 4.358 4.460 -0.016 0.000 0.278 820 C C 2.839 177.774 174.990 -0.090 0.000 1.309 820 C CA 0.397 59.408 59.018 -0.012 0.000 1.735 820 C CB -0.562 27.211 27.740 0.054 0.000 1.992 820 C HN 0.484 nan 8.230 nan 0.000 0.493 821 M N 0.744 120.256 119.600 -0.147 0.000 2.117 821 M HA -0.191 4.280 4.480 -0.016 0.000 0.262 821 M C 2.313 178.387 176.300 -0.377 0.000 1.065 821 M CA 1.677 56.849 55.300 -0.212 0.000 1.114 821 M CB -0.473 32.082 32.600 -0.075 0.000 1.361 821 M HN 0.345 nan 8.290 nan 0.000 0.408 822 K N 0.259 120.419 120.400 -0.400 0.000 2.097 822 K HA -0.125 4.185 4.320 -0.016 0.000 0.206 822 K C 1.658 178.126 176.600 -0.221 0.000 1.049 822 K CA 1.201 57.229 56.287 -0.431 0.000 0.933 822 K CB 0.021 32.167 32.500 -0.588 0.000 0.717 822 K HN 0.132 nan 8.250 nan 0.000 0.442 823 V N 1.680 121.507 119.914 -0.146 0.000 2.343 823 V HA -0.247 3.863 4.120 -0.016 0.000 0.247 823 V C 2.215 178.204 176.094 -0.175 0.000 1.051 823 V CA 1.555 63.752 62.300 -0.172 0.000 1.036 823 V CB -0.359 31.123 31.823 -0.567 0.000 0.654 823 V HN 0.340 nan 8.190 nan 0.000 0.451 824 L N -0.864 120.279 121.223 -0.134 0.000 2.191 824 L HA -0.173 4.157 4.340 -0.016 0.000 0.212 824 L C 2.373 179.223 176.870 -0.033 0.000 1.103 824 L CA 1.260 56.086 54.840 -0.023 0.000 0.769 824 L CB -0.495 41.606 42.059 0.069 0.000 0.908 824 L HN 0.326 nan 8.230 nan 0.000 0.438 825 L N -0.589 120.540 121.223 -0.157 0.000 2.046 825 L HA -0.236 4.094 4.340 -0.016 0.000 0.208 825 L C 2.564 179.416 176.870 -0.030 0.000 1.077 825 L CA 0.882 55.621 54.840 -0.169 0.000 0.747 825 L CB -0.413 41.438 42.059 -0.345 0.000 0.896 825 L HN 0.261 nan 8.230 nan 0.000 0.432 826 L N -0.068 121.156 121.223 0.002 0.000 2.187 826 L HA -0.178 4.152 4.340 -0.016 0.000 0.213 826 L C 1.608 178.577 176.870 0.166 0.000 1.100 826 L CA 1.764 56.653 54.840 0.082 0.000 0.765 826 L CB -0.193 41.889 42.059 0.038 0.000 0.904 826 L HN 0.172 nan 8.230 nan 0.000 0.437 827 L N -0.389 120.933 121.223 0.165 0.000 2.928 827 L HA 0.223 4.553 4.340 -0.016 0.000 0.246 827 L C 0.916 177.989 176.870 0.338 0.000 1.239 827 L CA -0.127 54.923 54.840 0.350 0.000 1.035 827 L CB -0.476 41.678 42.059 0.159 0.000 1.360 827 L HN 0.159 nan 8.230 nan 0.000 0.529 828 N N -0.054 118.778 118.700 0.221 0.000 2.280 828 N HA 0.063 4.793 4.740 -0.016 0.000 0.192 828 N C -0.370 175.275 175.510 0.226 0.000 1.109 828 N CA 0.353 53.508 53.050 0.175 0.000 0.855 828 N CB 0.660 39.191 38.487 0.073 0.000 0.974 828 N HN 0.061 nan 8.380 nan 0.000 0.482 829 T N 0.459 115.149 114.554 0.228 0.000 2.993 829 T HA 0.501 4.841 4.350 -0.016 0.000 0.312 829 T C -0.541 174.277 174.700 0.197 0.000 1.115 829 T CA -0.681 61.511 62.100 0.153 0.000 1.027 829 T CB 1.652 70.575 68.868 0.091 0.000 1.116 829 T HN 0.110 nan 8.240 nan 0.000 0.464 830 I N -0.216 120.400 120.570 0.076 0.000 3.108 830 I HA 0.829 4.989 4.170 -0.016 0.000 0.312 830 I C -3.146 173.052 176.117 0.136 0.000 1.095 830 I CA -3.473 57.861 61.300 0.057 0.000 1.000 830 I CB 2.165 40.027 38.000 -0.229 0.000 1.229 830 I HN 0.281 nan 8.210 nan 0.000 0.454 831 P HA 0.271 nan 4.420 nan 0.000 0.274 831 P C 0.666 177.971 177.300 0.009 0.000 1.246 831 P CA -0.371 62.804 63.100 0.126 0.000 0.795 831 P CB 0.761 32.501 31.700 0.067 0.000 1.006 832 L N 1.076 122.296 121.223 -0.005 0.000 2.079 832 L HA -0.185 4.145 4.340 -0.016 0.000 0.210 832 L C 1.993 178.847 176.870 -0.027 0.000 1.081 832 L CA 1.554 56.378 54.840 -0.027 0.000 0.752 832 L CB -0.749 41.293 42.059 -0.028 0.000 0.896 832 L HN 0.528 nan 8.230 nan 0.000 0.433 833 E N 0.814 120.999 120.200 -0.025 0.000 2.489 833 E HA 0.139 4.479 4.350 -0.016 0.000 0.193 833 E C 0.902 177.475 176.600 -0.045 0.000 1.057 833 E CA 0.730 57.111 56.400 -0.032 0.000 0.866 833 E CB -0.124 29.556 29.700 -0.033 0.000 0.916 833 E HN 0.341 nan 8.360 nan 0.000 0.500 834 G N 0.734 109.501 108.800 -0.055 0.000 2.796 834 G HA2 -0.214 3.736 3.960 -0.016 0.000 0.571 834 G HA3 -0.214 3.736 3.960 -0.016 0.000 0.571 834 G C -0.634 174.199 174.900 -0.112 0.000 1.370 834 G CA -0.238 44.811 45.100 -0.085 0.000 0.856 834 G HN 0.198 nan 8.290 nan 0.000 0.538 835 L N 0.047 121.177 121.223 -0.154 0.000 2.416 835 L HA 0.494 4.824 4.340 -0.016 0.000 0.262 835 L C 2.200 178.997 176.870 -0.122 0.000 1.093 835 L CA -0.994 53.743 54.840 -0.171 0.000 0.801 835 L CB 1.068 42.983 42.059 -0.240 0.000 1.191 835 L HN 0.747 nan 8.230 nan 0.000 0.459 836 R N -0.052 120.361 120.500 -0.145 0.000 2.092 836 R HA -0.029 4.301 4.340 -0.016 0.000 0.231 836 R C 0.542 176.816 176.300 -0.043 0.000 1.119 836 R CA 1.005 57.027 56.100 -0.131 0.000 0.970 836 R CB -0.028 30.104 30.300 -0.280 0.000 0.864 836 R HN 0.510 nan 8.270 nan 0.000 0.440 837 S N 1.124 116.816 115.700 -0.013 0.000 2.738 837 S HA 0.063 4.523 4.470 -0.016 0.000 0.227 837 S C 0.648 175.290 174.600 0.070 0.000 1.311 837 S CA -0.337 57.886 58.200 0.038 0.000 1.249 837 S CB 1.066 64.297 63.200 0.052 0.000 1.030 837 S HN 0.157 nan 8.310 nan 0.000 0.512 838 Q N 1.960 121.788 119.800 0.046 0.000 2.096 838 Q HA -0.113 4.217 4.340 -0.016 0.000 0.204 838 Q C 1.866 177.960 176.000 0.157 0.000 0.982 838 Q CA 2.129 57.987 55.803 0.093 0.000 0.850 838 Q CB -0.763 27.998 28.738 0.038 0.000 0.901 838 Q HN 0.493 nan 8.270 nan 0.000 0.422 839 T N 0.464 115.075 114.554 0.095 0.000 2.674 839 T HA -0.192 4.148 4.350 -0.016 0.000 0.265 839 T C 1.677 176.430 174.700 0.089 0.000 1.039 839 T CA 1.670 63.818 62.100 0.081 0.000 1.150 839 T CB -0.242 68.654 68.868 0.047 0.000 0.864 839 T HN 0.429 nan 8.240 nan 0.000 0.427 840 Q N -0.174 119.680 119.800 0.089 0.000 2.124 840 Q HA -0.062 4.268 4.340 -0.016 0.000 0.202 840 Q C 2.030 178.099 176.000 0.116 0.000 0.977 840 Q CA 1.311 57.161 55.803 0.078 0.000 0.850 840 Q CB -0.369 28.406 28.738 0.061 0.000 0.901 840 Q HN 0.572 nan 8.270 nan 0.000 0.429 841 F N 1.724 121.688 119.950 0.024 0.000 2.102 841 F HA -0.231 4.291 4.527 -0.009 0.000 0.298 841 F C 2.125 177.960 175.800 0.058 0.000 1.105 841 F CA 1.652 59.680 58.000 0.046 0.000 1.239 841 F CB 0.079 39.100 39.000 0.034 0.000 0.991 841 F HN -0.044 nan 8.300 nan 0.000 0.474 842 E N 0.642 120.896 120.200 0.090 0.000 2.077 842 E HA -0.199 4.141 4.350 -0.016 0.000 0.193 842 E C 2.073 178.610 176.600 -0.105 0.000 0.989 842 E CA 1.758 58.127 56.400 -0.052 0.000 0.800 842 E CB -0.259 29.490 29.700 0.083 0.000 0.746 842 E HN 0.587 nan 8.360 nan 0.000 0.452 843 E N -0.375 119.800 120.200 -0.042 0.000 2.110 843 E HA -0.207 4.133 4.350 -0.016 0.000 0.193 843 E C 2.050 178.616 176.600 -0.058 0.000 0.988 843 E CA 1.209 57.586 56.400 -0.038 0.000 0.804 843 E CB -0.170 29.522 29.700 -0.012 0.000 0.745 843 E HN 0.346 nan 8.360 nan 0.000 0.458 844 M N 0.607 120.169 119.600 -0.062 0.000 2.123 844 M HA -0.160 4.310 4.480 -0.016 0.000 0.263 844 M C 2.467 178.783 176.300 0.027 0.000 1.069 844 M CA 1.386 56.693 55.300 0.012 0.000 1.133 844 M CB 0.037 32.679 32.600 0.072 0.000 1.356 844 M HN -0.118 nan 8.290 nan 0.000 0.415 845 R N -0.425 119.942 120.500 -0.221 0.000 2.091 845 R HA -0.131 4.199 4.340 -0.016 0.000 0.238 845 R C 1.980 178.269 176.300 -0.018 0.000 1.136 845 R CA 2.175 58.166 56.100 -0.180 0.000 0.959 845 R CB -0.258 29.738 30.300 -0.506 0.000 0.856 845 R HN 0.369 nan 8.270 nan 0.000 0.437 846 S N -0.085 115.579 115.700 -0.059 0.000 2.383 846 S HA -0.078 4.382 4.470 -0.016 0.000 0.227 846 S C 1.896 176.489 174.600 -0.011 0.000 1.026 846 S CA 1.339 59.534 58.200 -0.008 0.000 0.981 846 S CB -0.029 63.157 63.200 -0.024 0.000 0.818 846 S HN 0.362 nan 8.310 nan 0.000 0.472 847 S N 0.306 115.967 115.700 -0.066 0.000 2.368 847 S HA -0.071 4.389 4.470 -0.016 0.000 0.225 847 S C 1.556 176.018 174.600 -0.231 0.000 1.030 847 S CA 1.180 59.276 58.200 -0.174 0.000 0.999 847 S CB -0.384 62.646 63.200 -0.284 0.000 0.844 847 S HN 0.580 nan 8.310 nan 0.000 0.459 848 Y N 1.253 121.543 120.300 -0.017 0.000 2.373 848 Y HA 0.088 4.628 4.550 -0.017 0.000 0.293 848 Y C 1.996 177.918 175.900 0.036 0.000 1.129 848 Y CA 0.414 58.514 58.100 -0.001 0.000 1.226 848 Y CB -0.398 38.055 38.460 -0.013 0.000 1.000 848 Y HN 0.224 nan 8.280 nan 0.000 0.549 849 I N -0.401 120.280 120.570 0.184 0.000 2.252 849 I HA -0.285 3.875 4.170 -0.016 0.000 0.245 849 I C 2.261 178.467 176.117 0.148 0.000 1.102 849 I CA 1.237 62.667 61.300 0.217 0.000 1.385 849 I CB -0.330 37.834 38.000 0.273 0.000 1.064 849 I HN 0.117 nan 8.210 nan 0.000 0.414 850 R N 0.369 120.902 120.500 0.055 0.000 2.120 850 R HA -0.208 4.122 4.340 -0.016 0.000 0.234 850 R C 2.140 178.442 176.300 0.003 0.000 1.123 850 R CA 1.286 57.386 56.100 0.001 0.000 0.975 850 R CB -0.257 30.020 30.300 -0.040 0.000 0.866 850 R HN 0.260 nan 8.270 nan 0.000 0.446 851 E N 0.901 121.100 120.200 -0.002 0.000 2.107 851 E HA -0.134 4.206 4.350 -0.016 0.000 0.191 851 E C 1.707 178.341 176.600 0.056 0.000 0.982 851 E CA 0.515 56.918 56.400 0.006 0.000 0.809 851 E CB -0.088 29.597 29.700 -0.025 0.000 0.756 851 E HN 0.089 nan 8.360 nan 0.000 0.459 852 L N 0.329 121.610 121.223 0.097 0.000 2.046 852 L HA -0.096 4.234 4.340 -0.016 0.000 0.208 852 L C 1.973 178.917 176.870 0.125 0.000 1.077 852 L CA 1.612 56.515 54.840 0.104 0.000 0.747 852 L CB -0.410 41.713 42.059 0.107 0.000 0.896 852 L HN 0.226 nan 8.230 nan 0.000 0.432 853 I N -0.647 120.005 120.570 0.136 0.000 2.286 853 I HA -0.320 3.840 4.170 -0.016 0.000 0.248 853 I C 2.400 178.546 176.117 0.048 0.000 1.115 853 I CA 1.350 62.705 61.300 0.092 0.000 1.392 853 I CB -0.330 37.659 38.000 -0.017 0.000 1.065 853 I HN 0.268 nan 8.210 nan 0.000 0.418 854 K N 0.693 121.112 120.400 0.031 0.000 2.057 854 K HA -0.111 4.199 4.320 -0.016 0.000 0.206 854 K C 2.284 178.902 176.600 0.030 0.000 1.050 854 K CA 1.398 57.696 56.287 0.019 0.000 0.935 854 K CB -0.250 32.254 32.500 0.006 0.000 0.715 854 K HN 0.300 nan 8.250 nan 0.000 0.439 855 A N 1.571 124.415 122.820 0.040 0.000 1.902 855 A HA -0.156 4.155 4.320 -0.016 0.000 0.217 855 A C 2.118 179.729 177.584 0.044 0.000 1.181 855 A CA 1.311 53.371 52.037 0.039 0.000 0.623 855 A CB -0.585 18.438 19.000 0.038 0.000 0.818 855 A HN 0.175 nan 8.150 nan 0.000 0.443 856 I N -0.258 120.347 120.570 0.059 0.000 2.286 856 I HA -0.199 3.961 4.170 -0.016 0.000 0.248 856 I C 2.595 178.743 176.117 0.050 0.000 1.115 856 I CA 1.069 62.408 61.300 0.065 0.000 1.392 856 I CB -0.453 37.608 38.000 0.101 0.000 1.065 856 I HN 0.405 nan 8.210 nan 0.000 0.418 857 G N 0.728 109.553 108.800 0.041 0.000 2.470 857 G HA2 -0.175 3.775 3.960 -0.016 0.000 0.220 857 G HA3 -0.175 3.775 3.960 -0.016 0.000 0.220 857 G C 1.650 176.564 174.900 0.025 0.000 1.121 857 G CA 0.308 45.425 45.100 0.028 0.000 0.766 857 G HN 0.308 nan 8.290 nan 0.000 0.553 858 L N -1.048 120.191 121.223 0.027 0.000 2.191 858 L HA 0.018 4.348 4.340 -0.016 0.000 0.212 858 L C 2.924 179.809 176.870 0.025 0.000 1.103 858 L CA 1.078 55.932 54.840 0.024 0.000 0.769 858 L CB -0.122 41.953 42.059 0.027 0.000 0.908 858 L HN 0.198 nan 8.230 nan 0.000 0.438 859 R N -2.354 118.164 120.500 0.030 0.000 2.383 859 R HA 0.130 4.460 4.340 -0.016 0.000 0.205 859 R C 0.726 177.043 176.300 0.029 0.000 0.875 859 R CA -0.283 55.834 56.100 0.029 0.000 1.039 859 R CB 0.379 30.700 30.300 0.034 0.000 1.267 859 R HN 0.101 nan 8.270 nan 0.000 0.635 863 V N 0.757 120.677 119.914 0.010 0.000 2.295 863 V HA -0.108 4.003 4.120 -0.016 0.000 0.246 863 V C 2.742 178.845 176.094 0.015 0.000 1.049 863 V CA 2.769 65.074 62.300 0.009 0.000 1.024 863 V CB -1.103 30.722 31.823 0.002 0.000 0.648 863 V HN 1.651 nan 8.190 nan 0.000 0.447 864 V N -0.836 119.087 119.914 0.014 0.000 2.379 864 V HA -0.127 3.983 4.120 -0.016 0.000 0.245 864 V C 2.592 178.704 176.094 0.030 0.000 1.044 864 V CA 2.520 64.830 62.300 0.017 0.000 1.036 864 V CB -0.796 31.032 31.823 0.008 0.000 0.664 864 V HN 0.586 nan 8.190 nan 0.000 0.453 865 S N 1.517 117.234 115.700 0.029 0.000 2.370 865 S HA -0.218 4.242 4.470 -0.016 0.000 0.226 865 S C 2.274 176.909 174.600 0.058 0.000 1.033 865 S CA 2.475 60.699 58.200 0.039 0.000 1.011 865 S CB -0.760 62.459 63.200 0.032 0.000 0.852 865 S HN 1.054 nan 8.310 nan 0.000 0.457 866 S N 0.139 115.871 115.700 0.054 0.000 2.383 866 S HA -0.049 4.412 4.470 -0.016 0.000 0.227 866 S C 2.094 176.758 174.600 0.107 0.000 1.026 866 S CA 1.514 59.756 58.200 0.070 0.000 0.981 866 S CB -0.998 62.230 63.200 0.046 0.000 0.818 866 S HN 0.471 nan 8.310 nan 0.000 0.472 867 S N 1.290 117.041 115.700 0.085 0.000 2.356 867 S HA -0.110 4.350 4.470 -0.016 0.000 0.223 867 S C 2.606 177.321 174.600 0.192 0.000 1.032 867 S CA 1.762 60.031 58.200 0.116 0.000 1.005 867 S CB -1.036 62.200 63.200 0.061 0.000 0.867 867 S HN 0.873 nan 8.310 nan 0.000 0.449 868 Q N 1.031 120.911 119.800 0.134 0.000 2.124 868 Q HA -0.042 4.288 4.340 -0.016 0.000 0.202 868 Q C 2.012 178.128 176.000 0.193 0.000 0.977 868 Q CA 2.009 57.896 55.803 0.141 0.000 0.850 868 Q CB -0.845 27.936 28.738 0.072 0.000 0.901 868 Q HN 0.758 nan 8.270 nan 0.000 0.429 869 R N -1.393 119.202 120.500 0.159 0.000 2.092 869 R HA -0.009 4.321 4.340 -0.016 0.000 0.231 869 R C 2.014 178.406 176.300 0.153 0.000 1.119 869 R CA 1.487 57.666 56.100 0.131 0.000 0.970 869 R CB -0.546 29.816 30.300 0.102 0.000 0.864 869 R HN 0.554 nan 8.270 nan 0.000 0.440 870 F N 0.318 120.307 119.950 0.065 0.000 2.095 870 F HA -0.267 4.250 4.527 -0.017 0.000 0.298 870 F C 1.928 177.776 175.800 0.080 0.000 1.104 870 F CA 1.875 59.902 58.000 0.047 0.000 1.232 870 F CB -0.607 38.429 39.000 0.060 0.000 0.987 870 F HN 0.122 nan 8.300 nan 0.000 0.475 871 Y N 1.273 121.674 120.300 0.168 0.000 2.128 871 Y HA -0.322 4.219 4.550 -0.016 0.000 0.284 871 Y C 2.527 178.394 175.900 -0.054 0.000 1.154 871 Y CA 2.424 60.557 58.100 0.055 0.000 1.149 871 Y CB -0.762 37.707 38.460 0.014 0.000 0.976 871 Y HN 0.229 nan 8.280 nan 0.000 0.505 872 Q N -0.241 119.571 119.800 0.019 0.000 2.084 872 Q HA -0.186 4.144 4.340 -0.016 0.000 0.202 872 Q C 2.323 178.227 176.000 -0.160 0.000 0.978 872 Q CA 1.991 57.764 55.803 -0.050 0.000 0.844 872 Q CB -0.223 28.550 28.738 0.059 0.000 0.898 872 Q HN 0.523 nan 8.270 nan 0.000 0.426 873 L N 0.159 121.270 121.223 -0.187 0.000 2.131 873 L HA -0.105 4.225 4.340 -0.016 0.000 0.206 873 L C 2.707 179.361 176.870 -0.360 0.000 1.087 873 L CA 1.450 56.173 54.840 -0.194 0.000 0.767 873 L CB -0.729 41.224 42.059 -0.178 0.000 0.917 873 L HN 0.400 nan 8.230 nan 0.000 0.441 874 T N -2.746 111.442 114.554 -0.609 0.000 2.857 874 T HA -0.181 4.159 4.350 -0.016 0.000 0.266 874 T C 1.883 176.342 174.700 -0.402 0.000 1.048 874 T CA 0.943 62.531 62.100 -0.853 0.000 1.139 874 T CB -0.107 67.940 68.868 -1.369 0.000 0.874 874 T HN -0.039 nan 8.240 nan 0.000 0.455 875 K N 1.404 121.601 120.400 -0.338 0.000 2.057 875 K HA 0.140 4.450 4.320 -0.016 0.000 0.207 875 K C 2.198 178.726 176.600 -0.120 0.000 1.049 875 K CA 1.054 57.203 56.287 -0.231 0.000 0.931 875 K CB -1.066 31.105 32.500 -0.548 0.000 0.714 875 K HN 0.478 nan 8.250 nan 0.000 0.440 876 L N 0.268 121.416 121.223 -0.124 0.000 2.013 876 L HA -0.208 4.122 4.340 -0.016 0.000 0.212 876 L C 1.996 178.847 176.870 -0.031 0.000 1.073 876 L CA 1.487 56.306 54.840 -0.036 0.000 0.753 876 L CB -0.238 41.838 42.059 0.028 0.000 0.890 876 L HN 0.222 nan 8.230 nan 0.000 0.432 877 L N -0.464 120.705 121.223 -0.090 0.000 2.017 877 L HA -0.255 4.075 4.340 -0.016 0.000 0.208 877 L C 2.301 179.143 176.870 -0.047 0.000 1.073 877 L CA 1.433 56.209 54.840 -0.107 0.000 0.745 877 L CB -0.930 41.055 42.059 -0.123 0.000 0.894 877 L HN 0.300 nan 8.230 nan 0.000 0.432 878 D N 0.114 120.561 120.400 0.078 0.000 2.123 878 D HA -0.174 4.456 4.640 -0.016 0.000 0.196 878 D C 1.944 178.309 176.300 0.107 0.000 0.992 878 D CA 1.120 55.222 54.000 0.170 0.000 0.833 878 D CB -0.360 40.547 40.800 0.178 0.000 0.954 878 D HN 0.237 nan 8.370 nan 0.000 0.455 879 N N 0.163 118.887 118.700 0.040 0.000 2.381 879 N HA -0.042 4.688 4.740 -0.016 0.000 0.182 879 N C 1.874 177.387 175.510 0.004 0.000 1.025 879 N CA 0.138 53.204 53.050 0.027 0.000 0.888 879 N CB -0.171 38.321 38.487 0.008 0.000 0.965 879 N HN 0.279 nan 8.380 nan 0.000 0.438 880 L N -0.277 120.920 121.223 -0.043 0.000 2.141 880 L HA -0.149 4.181 4.340 -0.016 0.000 0.209 880 L C 1.826 178.639 176.870 -0.095 0.000 1.094 880 L CA 0.972 55.760 54.840 -0.087 0.000 0.763 880 L CB -0.488 41.480 42.059 -0.152 0.000 0.908 880 L HN 0.276 nan 8.230 nan 0.000 0.437 881 H N -0.215 118.830 119.070 -0.042 0.000 2.357 881 H HA -0.243 4.303 4.556 -0.018 0.000 0.296 881 H C 1.843 177.142 175.328 -0.049 0.000 1.108 881 H CA 2.048 58.067 56.048 -0.049 0.000 1.273 881 H CB 0.064 29.807 29.762 -0.031 0.000 1.367 881 H HN 0.316 nan 8.280 nan 0.000 0.498 882 D N -0.243 120.204 120.400 0.079 0.000 2.149 882 D HA -0.087 4.543 4.640 -0.016 0.000 0.201 882 D C 2.099 178.399 176.300 -0.001 0.000 0.972 882 D CA 0.421 54.442 54.000 0.035 0.000 0.835 882 D CB -0.047 40.771 40.800 0.031 0.000 0.966 882 D HN 0.255 nan 8.370 nan 0.000 0.476 883 L N 0.115 121.325 121.223 -0.022 0.000 2.027 883 L HA -0.135 4.195 4.340 -0.016 0.000 0.206 883 L C 1.903 178.725 176.870 -0.081 0.000 1.074 883 L CA 0.961 55.777 54.840 -0.041 0.000 0.745 883 L CB -0.046 41.985 42.059 -0.046 0.000 0.898 883 L HN -0.076 nan 8.230 nan 0.000 0.433 884 V N 0.165 120.000 119.914 -0.132 0.000 2.594 884 V HA -0.294 3.816 4.120 -0.016 0.000 0.253 884 V C 2.546 178.454 176.094 -0.309 0.000 1.069 884 V CA 1.971 64.099 62.300 -0.286 0.000 1.082 884 V CB -0.659 30.950 31.823 -0.357 0.000 0.680 884 V HN 0.481 nan 8.190 nan 0.000 0.469 885 K N -0.104 120.234 120.400 -0.102 0.000 2.097 885 K HA -0.238 4.072 4.320 -0.016 0.000 0.206 885 K C 2.233 178.857 176.600 0.039 0.000 1.049 885 K CA 1.638 57.940 56.287 0.024 0.000 0.933 885 K CB -0.096 32.433 32.500 0.049 0.000 0.717 885 K HN 0.548 nan 8.250 nan 0.000 0.442 886 Q N 0.339 120.146 119.800 0.011 0.000 2.084 886 Q HA -0.151 4.179 4.340 -0.016 0.000 0.202 886 Q C 2.199 178.244 176.000 0.076 0.000 0.978 886 Q CA 1.508 57.340 55.803 0.048 0.000 0.844 886 Q CB -0.089 28.669 28.738 0.033 0.000 0.898 886 Q HN 0.357 nan 8.270 nan 0.000 0.426 887 L N -0.698 120.524 121.223 -0.001 0.000 2.093 887 L HA -0.179 4.151 4.340 -0.016 0.000 0.208 887 L C 2.176 179.114 176.870 0.114 0.000 1.085 887 L CA 1.278 56.128 54.840 0.016 0.000 0.755 887 L CB -0.635 41.363 42.059 -0.102 0.000 0.904 887 L HN 0.350 nan 8.230 nan 0.000 0.435 888 H N -0.586 118.494 119.070 0.016 0.000 2.319 888 H HA -0.222 4.326 4.556 -0.014 0.000 0.299 888 H C 2.177 177.550 175.328 0.076 0.000 1.092 888 H CA 1.297 57.352 56.048 0.012 0.000 1.302 888 H CB 0.158 29.899 29.762 -0.035 0.000 1.373 888 H HN 0.124 nan 8.280 nan 0.000 0.497 889 L N 0.189 121.540 121.223 0.214 0.000 2.046 889 L HA -0.204 4.126 4.340 -0.016 0.000 0.208 889 L C 2.147 179.115 176.870 0.164 0.000 1.077 889 L CA 1.524 56.454 54.840 0.149 0.000 0.747 889 L CB -0.820 41.311 42.059 0.120 0.000 0.896 889 L HN 0.228 nan 8.230 nan 0.000 0.432 890 Y N -0.734 119.621 120.300 0.092 0.000 2.128 890 Y HA -0.338 4.202 4.550 -0.017 0.000 0.284 890 Y C 2.857 178.834 175.900 0.128 0.000 1.154 890 Y CA 2.080 60.234 58.100 0.091 0.000 1.149 890 Y CB -0.799 37.700 38.460 0.066 0.000 0.976 890 Y HN 0.456 nan 8.280 nan 0.000 0.505 891 C N -0.273 119.254 119.300 0.379 0.000 2.432 891 C HA -0.167 4.283 4.460 -0.016 0.000 0.277 891 C C 2.708 177.831 174.990 0.223 0.000 1.249 891 C CA 1.306 60.550 59.018 0.376 0.000 1.725 891 C CB -1.675 26.314 27.740 0.415 0.000 2.028 891 C HN 0.695 nan 8.230 nan 0.000 0.477 892 L N 2.042 123.351 121.223 0.144 0.000 2.046 892 L HA -0.056 4.274 4.340 -0.016 0.000 0.208 892 L C 2.200 179.117 176.870 0.078 0.000 1.077 892 L CA 2.039 56.926 54.840 0.078 0.000 0.747 892 L CB -1.216 40.872 42.059 0.048 0.000 0.896 892 L HN 0.385 nan 8.230 nan 0.000 0.432 893 N N -0.932 117.782 118.700 0.024 0.000 2.120 893 N HA -0.149 4.581 4.740 -0.016 0.000 0.188 893 N C 1.704 177.193 175.510 -0.036 0.000 1.024 893 N CA 1.897 54.929 53.050 -0.030 0.000 0.852 893 N CB -0.514 37.913 38.487 -0.100 0.000 1.003 893 N HN 0.398 nan 8.380 nan 0.000 0.424 894 T N 0.935 115.462 114.554 -0.045 0.000 2.720 894 T HA -0.133 4.207 4.350 -0.016 0.000 0.268 894 T C 1.672 176.486 174.700 0.191 0.000 1.037 894 T CA 0.831 62.977 62.100 0.076 0.000 1.144 894 T CB -0.438 68.536 68.868 0.177 0.000 0.864 894 T HN 0.185 nan 8.240 nan 0.000 0.444 895 F N 1.473 121.327 119.950 -0.159 0.000 2.075 895 F HA -0.014 4.504 4.527 -0.015 0.000 0.297 895 F C 2.037 177.696 175.800 -0.235 0.000 1.113 895 F CA 0.920 58.578 58.000 -0.570 0.000 1.218 895 F CB -0.467 38.104 39.000 -0.714 0.000 0.984 895 F HN 0.071 nan 8.300 nan 0.000 0.472 896 I N -0.052 120.479 120.570 -0.065 0.000 2.264 896 I HA -0.317 3.843 4.170 -0.016 0.000 0.248 896 I C 1.723 177.762 176.117 -0.129 0.000 1.111 896 I CA 1.560 62.793 61.300 -0.111 0.000 1.382 896 I CB -0.465 37.529 38.000 -0.010 0.000 1.060 896 I HN 0.280 nan 8.210 nan 0.000 0.418 897 Q N -0.136 119.620 119.800 -0.073 0.000 2.320 897 Q HA 0.005 4.335 4.340 -0.016 0.000 0.201 897 Q C 2.034 178.017 176.000 -0.029 0.000 0.910 897 Q CA 0.543 56.318 55.803 -0.047 0.000 0.946 897 Q CB 0.255 28.976 28.738 -0.028 0.000 1.062 897 Q HN 0.546 nan 8.270 nan 0.000 0.503 898 S N 0.837 116.512 115.700 -0.042 0.000 2.374 898 S HA -0.263 4.197 4.470 -0.016 0.000 0.227 898 S C 1.812 176.419 174.600 0.012 0.000 1.037 898 S CA 1.053 59.282 58.200 0.048 0.000 1.024 898 S CB -0.152 63.108 63.200 0.101 0.000 0.861 898 S HN 0.342 nan 8.310 nan 0.000 0.456 899 R N 1.688 122.164 120.500 -0.039 0.000 2.075 899 R HA 0.167 4.498 4.340 -0.016 0.000 0.232 899 R C 2.822 179.115 176.300 -0.012 0.000 1.126 899 R CA 1.278 57.362 56.100 -0.027 0.000 0.963 899 R CB -0.871 29.403 30.300 -0.044 0.000 0.858 899 R HN 0.563 nan 8.270 nan 0.000 0.435 900 A N 0.830 123.642 122.820 -0.014 0.000 1.933 900 A HA -0.110 4.200 4.320 -0.016 0.000 0.218 900 A C 2.004 179.592 177.584 0.006 0.000 1.175 900 A CA 1.230 53.264 52.037 -0.005 0.000 0.628 900 A CB -0.429 18.566 19.000 -0.009 0.000 0.814 900 A HN 0.211 nan 8.150 nan 0.000 0.444 901 L N -0.757 120.474 121.223 0.014 0.000 2.558 901 L HA 0.042 4.372 4.340 -0.016 0.000 0.225 901 L C 0.586 177.473 176.870 0.028 0.000 1.128 901 L CA 0.473 55.329 54.840 0.027 0.000 0.868 901 L CB -0.102 41.980 42.059 0.038 0.000 1.006 901 L HN 0.327 nan 8.230 nan 0.000 0.454 902 S N -0.371 115.341 115.700 0.021 0.000 3.749 902 S HA -0.112 4.348 4.470 -0.016 0.000 0.348 902 S C -0.046 174.563 174.600 0.015 0.000 1.045 902 S CA 0.095 58.304 58.200 0.016 0.000 1.051 902 S CB -1.605 61.603 63.200 0.014 0.000 0.898 902 S HN 0.145 nan 8.310 nan 0.000 0.472 903 V N 1.203 121.134 119.914 0.028 0.000 2.459 903 V HA 0.489 4.599 4.120 -0.016 0.000 0.295 903 V C 0.340 176.444 176.094 0.017 0.000 1.029 903 V CA -0.570 61.728 62.300 -0.003 0.000 0.874 903 V CB 1.910 33.741 31.823 0.014 0.000 0.985 903 V HN 0.472 nan 8.190 nan 0.000 0.438 904 E N 3.248 123.416 120.200 -0.052 0.000 2.204 904 E HA 0.543 4.883 4.350 -0.016 0.000 0.276 904 E C -1.746 174.806 176.600 -0.080 0.000 0.974 904 E CA -0.554 55.851 56.400 0.009 0.000 0.815 904 E CB 1.209 30.905 29.700 -0.007 0.000 1.119 904 E HN 0.506 nan 8.360 nan 0.000 0.393 905 F N 4.647 124.633 119.950 0.060 0.000 2.449 905 F HA 0.371 4.888 4.527 -0.015 0.000 0.342 905 F C -1.920 173.930 175.800 0.083 0.000 1.127 905 F CA -1.935 56.130 58.000 0.109 0.000 0.975 905 F CB 1.431 40.591 39.000 0.267 0.000 1.146 905 F HN 0.392 nan 8.300 nan 0.000 0.444 906 P HA 0.053 nan 4.420 nan 0.000 0.275 906 P C 0.863 178.231 177.300 0.113 0.000 1.270 906 P CA -0.254 62.912 63.100 0.110 0.000 0.791 906 P CB 0.754 32.485 31.700 0.052 0.000 1.089 907 E N -0.109 120.131 120.200 0.066 0.000 2.017 907 E HA -0.195 4.146 4.350 -0.016 0.000 0.193 907 E C 1.535 178.147 176.600 0.019 0.000 0.997 907 E CA 1.535 57.966 56.400 0.050 0.000 0.804 907 E CB -0.269 29.451 29.700 0.034 0.000 0.757 907 E HN 0.145 nan 8.360 nan 0.000 0.448 908 M N 0.074 119.669 119.600 -0.009 0.000 2.175 908 M HA -0.069 4.402 4.480 -0.016 0.000 0.264 908 M C 2.334 178.555 176.300 -0.131 0.000 1.063 908 M CA 1.276 56.543 55.300 -0.055 0.000 1.119 908 M CB -0.898 31.671 32.600 -0.051 0.000 1.377 908 M HN 0.302 nan 8.290 nan 0.000 0.415 909 M N -0.256 119.271 119.600 -0.121 0.000 2.080 909 M HA -0.187 4.283 4.480 -0.016 0.000 0.260 909 M C 2.233 178.422 176.300 -0.184 0.000 1.068 909 M CA 1.566 56.738 55.300 -0.213 0.000 1.109 909 M CB -0.355 32.221 32.600 -0.039 0.000 1.342 909 M HN 0.236 nan 8.290 nan 0.000 0.405 910 S N 0.454 116.148 115.700 -0.010 0.000 2.383 910 S HA -0.172 4.288 4.470 -0.016 0.000 0.229 910 S C 2.154 176.670 174.600 -0.141 0.000 1.030 910 S CA 1.822 60.011 58.200 -0.019 0.000 1.002 910 S CB -0.684 62.665 63.200 0.249 0.000 0.829 910 S HN 0.682 nan 8.310 nan 0.000 0.467 911 E N 1.063 121.211 120.200 -0.088 0.000 2.077 911 E HA -0.108 4.232 4.350 -0.016 0.000 0.193 911 E C 2.299 178.826 176.600 -0.121 0.000 0.989 911 E CA 1.592 57.945 56.400 -0.079 0.000 0.800 911 E CB -1.288 28.383 29.700 -0.048 0.000 0.746 911 E HN 0.579 nan 8.360 nan 0.000 0.452 912 V N -1.506 118.293 119.914 -0.192 0.000 2.591 912 V HA -0.019 4.091 4.120 -0.016 0.000 0.249 912 V C 2.560 178.587 176.094 -0.111 0.000 1.053 912 V CA 1.457 63.659 62.300 -0.163 0.000 1.068 912 V CB -0.414 31.195 31.823 -0.357 0.000 0.689 912 V HN 0.508 nan 8.190 nan 0.000 0.462 913 I N 1.383 121.792 120.570 -0.268 0.000 2.163 913 I HA -0.107 4.053 4.170 -0.016 0.000 0.240 913 I C 2.979 178.915 176.117 -0.301 0.000 1.081 913 I CA 1.682 62.795 61.300 -0.311 0.000 1.353 913 I CB -0.639 36.901 38.000 -0.767 0.000 1.054 913 I HN 0.353 nan 8.210 nan 0.000 0.407 914 A N 0.675 123.299 122.820 -0.328 0.000 1.908 914 A HA -0.193 4.118 4.320 -0.016 0.000 0.218 914 A C 2.509 180.055 177.584 -0.062 0.000 1.181 914 A CA 1.925 53.875 52.037 -0.145 0.000 0.627 914 A CB -0.881 18.096 19.000 -0.039 0.000 0.818 914 A HN 0.446 nan 8.150 nan 0.000 0.445 915 A N -2.083 120.709 122.820 -0.047 0.000 1.933 915 A HA -0.109 4.201 4.320 -0.016 0.000 0.218 915 A C 2.022 179.625 177.584 0.032 0.000 1.175 915 A CA 1.817 53.852 52.037 -0.002 0.000 0.628 915 A CB -0.150 18.853 19.000 0.004 0.000 0.814 915 A HN 0.495 nan 8.150 nan 0.000 0.444 916 Q N -2.186 117.642 119.800 0.047 0.000 2.123 916 Q HA 0.311 4.641 4.340 -0.016 0.000 0.244 916 Q C 1.748 177.754 176.000 0.010 0.000 0.769 916 Q CA -0.127 55.730 55.803 0.089 0.000 0.938 916 Q CB -0.013 28.865 28.738 0.233 0.000 1.170 916 Q HN 0.555 nan 8.270 nan 0.000 0.469 917 L N 1.518 122.722 121.223 -0.031 0.000 2.046 917 L HA -0.111 4.220 4.340 -0.016 0.000 0.208 917 L C -0.727 176.077 176.870 -0.109 0.000 1.077 917 L CA 1.617 56.388 54.840 -0.115 0.000 0.747 917 L CB -0.979 41.024 42.059 -0.094 0.000 0.896 917 L HN 0.106 nan 8.230 nan 0.000 0.432 918 P HA -0.197 nan 4.420 nan 0.000 0.216 918 P C 1.370 178.640 177.300 -0.050 0.000 1.153 918 P CA 1.313 64.386 63.100 -0.044 0.000 0.848 918 P CB -0.005 31.682 31.700 -0.021 0.000 0.787 919 K N -0.074 120.299 120.400 -0.044 0.000 2.057 919 K HA -0.101 4.209 4.320 -0.016 0.000 0.206 919 K C 1.984 178.526 176.600 -0.098 0.000 1.050 919 K CA 1.216 57.475 56.287 -0.047 0.000 0.935 919 K CB -0.526 31.968 32.500 -0.010 0.000 0.715 919 K HN 0.048 nan 8.250 nan 0.000 0.439 920 I N 1.145 121.629 120.570 -0.143 0.000 2.226 920 I HA -0.287 3.873 4.170 -0.016 0.000 0.245 920 I C 2.205 178.236 176.117 -0.142 0.000 1.100 920 I CA 1.018 62.190 61.300 -0.212 0.000 1.374 920 I CB -0.120 37.691 38.000 -0.314 0.000 1.057 920 I HN 0.185 nan 8.210 nan 0.000 0.413 921 L N 0.365 121.518 121.223 -0.117 0.000 2.141 921 L HA -0.144 4.186 4.340 -0.016 0.000 0.209 921 L C 2.610 179.457 176.870 -0.039 0.000 1.094 921 L CA 0.993 55.803 54.840 -0.050 0.000 0.763 921 L CB -0.487 41.553 42.059 -0.032 0.000 0.908 921 L HN 0.237 nan 8.230 nan 0.000 0.437 922 A N -0.408 122.383 122.820 -0.049 0.000 2.209 922 A HA 0.105 4.415 4.320 -0.016 0.000 0.212 922 A C 1.736 179.291 177.584 -0.049 0.000 1.158 922 A CA 0.861 52.874 52.037 -0.040 0.000 0.742 922 A CB -0.645 18.333 19.000 -0.037 0.000 0.790 922 A HN 0.538 nan 8.150 nan 0.000 0.472 923 G N -1.656 107.103 108.800 -0.069 0.000 2.160 923 G HA2 -0.228 3.722 3.960 -0.016 0.000 0.251 923 G HA3 -0.228 3.722 3.960 -0.016 0.000 0.251 923 G C 0.299 175.144 174.900 -0.090 0.000 1.008 923 G CA 0.493 45.544 45.100 -0.083 0.000 0.724 923 G HN 0.280 nan 8.290 nan 0.000 0.514 924 M N 0.579 120.124 119.600 -0.091 0.000 3.310 924 M HA 0.420 4.891 4.480 -0.016 0.000 0.233 924 M C 0.716 176.955 176.300 -0.102 0.000 1.267 924 M CA -0.075 55.179 55.300 -0.078 0.000 1.301 924 M CB -0.815 31.755 32.600 -0.051 0.000 1.186 924 M HN 0.783 nan 8.290 nan 0.000 0.515 925 V N -2.181 117.644 119.914 -0.149 0.000 3.202 925 V HA 0.638 4.748 4.120 -0.016 0.000 0.306 925 V C -0.926 175.068 176.094 -0.168 0.000 1.283 925 V CA -1.263 60.915 62.300 -0.204 0.000 1.065 925 V CB 2.952 34.491 31.823 -0.473 0.000 1.079 925 V HN 0.316 nan 8.190 nan 0.000 0.448 926 K N 2.173 122.484 120.400 -0.148 0.000 2.464 926 K HA 0.601 4.911 4.320 -0.016 0.000 0.252 926 K C -2.847 173.668 176.600 -0.140 0.000 1.000 926 K CA -1.943 54.270 56.287 -0.123 0.000 0.951 926 K CB 1.670 34.123 32.500 -0.078 0.000 1.183 926 K HN 0.612 nan 8.250 nan 0.000 0.445 927 P HA 0.064 nan 4.420 nan 0.000 0.271 927 P C -0.834 176.339 177.300 -0.212 0.000 1.216 927 P CA -0.139 62.773 63.100 -0.314 0.000 0.771 927 P CB 0.617 31.879 31.700 -0.730 0.000 0.864 928 L N 3.910 125.081 121.223 -0.086 0.000 2.276 928 L HA 0.402 4.732 4.340 -0.016 0.000 0.286 928 L C 0.234 177.007 176.870 -0.161 0.000 1.061 928 L CA -0.430 54.343 54.840 -0.112 0.000 0.807 928 L CB 0.237 42.247 42.059 -0.082 0.000 1.177 928 L HN 0.211 nan 8.230 nan 0.000 0.429 929 L N 2.365 123.469 121.223 -0.198 0.000 2.334 929 L HA 0.374 4.704 4.340 -0.016 0.000 0.273 929 L C 0.241 176.932 176.870 -0.297 0.000 1.013 929 L CA -0.453 54.292 54.840 -0.157 0.000 0.816 929 L CB 2.080 44.113 42.059 -0.044 0.000 1.278 929 L HN 0.492 nan 8.230 nan 0.000 0.431 930 F N -0.414 119.442 119.950 -0.157 0.000 2.569 930 F HA 0.102 4.620 4.527 -0.015 0.000 0.295 930 F C 0.904 176.330 175.800 -0.623 0.000 1.115 930 F CA 0.323 58.079 58.000 -0.407 0.000 1.450 930 F CB 0.204 38.839 39.000 -0.608 0.000 1.107 930 F HN 0.397 nan 8.300 nan 0.000 0.563 931 H N -1.356 117.823 119.070 0.181 0.000 2.985 931 H HA 0.418 4.965 4.556 -0.016 0.000 0.360 931 H C -0.103 175.288 175.328 0.105 0.000 1.221 931 H CA -0.951 55.189 56.048 0.154 0.000 1.121 931 H CB 0.650 30.505 29.762 0.155 0.000 1.854 931 H HN -0.197 nan 8.280 nan 0.000 0.551 932 K N 0.820 121.372 120.400 0.252 0.000 2.382 932 K HA 0.492 4.802 4.320 -0.016 0.000 0.275 932 K C 0.646 177.331 176.600 0.140 0.000 1.009 932 K CA 0.148 56.525 56.287 0.150 0.000 0.970 932 K CB -0.501 32.073 32.500 0.123 0.000 0.934 932 K HN 0.790 nan 8.250 nan 0.000 0.479 933 K N 0.000 120.455 120.400 0.092 0.000 2.780 933 K HA 0.000 4.310 4.320 -0.016 0.000 0.191 933 K CA 0.000 56.333 56.287 0.077 0.000 0.838 933 K CB 0.000 32.529 32.500 0.048 0.000 1.064 933 K HN 0.000 nan 8.250 nan 0.000 0.543