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 2w8y_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 IKAIGLRQKG 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 42.064 42.059 0.009 0.000 0.961 684 I N 1.747 122.326 120.570 0.014 0.000 2.471 684 I HA 0.319 4.498 4.170 0.016 0.000 0.286 684 I C -1.932 174.193 176.117 0.014 0.000 1.079 684 I CA -1.124 60.187 61.300 0.017 0.000 1.398 684 I CB 0.615 38.628 38.000 0.023 0.000 1.403 684 I HN 0.486 nan 8.210 nan 0.000 0.530 685 P HA 0.082 nan 4.420 nan 0.000 0.267 685 P C -1.848 175.456 177.300 0.006 0.000 1.200 685 P CA -0.953 62.150 63.100 0.004 0.000 0.772 685 P CB -0.032 31.668 31.700 -0.000 0.000 0.855 686 P HA -0.164 nan 4.420 nan 0.000 0.216 686 P C 1.399 178.703 177.300 0.007 0.000 1.150 686 P CA 0.987 64.090 63.100 0.004 0.000 0.837 686 P CB -0.024 31.673 31.700 -0.004 0.000 0.786 687 L N -0.321 120.898 121.223 -0.007 0.000 2.083 687 L HA -0.094 4.256 4.340 0.016 0.000 0.209 687 L C 2.464 179.360 176.870 0.043 0.000 1.083 687 L CA 1.578 56.417 54.840 -0.002 0.000 0.752 687 L CB -1.331 40.688 42.059 -0.066 0.000 0.899 687 L HN -0.178 nan 8.230 nan 0.000 0.433 688 I N -0.443 120.150 120.570 0.038 0.000 2.252 688 I HA -0.270 3.910 4.170 0.016 0.000 0.245 688 I C 2.100 178.252 176.117 0.058 0.000 1.102 688 I CA 0.941 62.275 61.300 0.057 0.000 1.385 688 I CB -0.525 37.501 38.000 0.044 0.000 1.064 688 I HN 0.342 nan 8.210 nan 0.000 0.414 689 N N 1.054 119.780 118.700 0.044 0.000 2.104 689 N HA -0.208 4.542 4.740 0.016 0.000 0.190 689 N C 1.905 177.448 175.510 0.055 0.000 1.024 689 N CA 1.312 54.389 53.050 0.045 0.000 0.853 689 N CB -0.460 38.047 38.487 0.033 0.000 1.008 689 N HN 0.328 nan 8.380 nan 0.000 0.424 690 L N 0.822 122.078 121.223 0.055 0.000 2.017 690 L HA -0.093 4.257 4.340 0.016 0.000 0.208 690 L C 2.090 179.015 176.870 0.090 0.000 1.073 690 L CA 0.978 55.855 54.840 0.062 0.000 0.745 690 L CB -0.265 41.823 42.059 0.049 0.000 0.894 690 L HN 0.120 nan 8.230 nan 0.000 0.432 691 L N -0.893 120.397 121.223 0.112 0.000 2.043 691 L HA -0.314 4.036 4.340 0.016 0.000 0.212 691 L C 2.689 179.649 176.870 0.151 0.000 1.075 691 L CA 1.830 56.765 54.840 0.157 0.000 0.752 691 L CB -0.526 41.632 42.059 0.164 0.000 0.891 691 L HN 0.390 nan 8.230 nan 0.000 0.432 692 M N -0.353 119.310 119.600 0.106 0.000 2.080 692 M HA -0.219 4.271 4.480 0.016 0.000 0.260 692 M C 2.595 178.957 176.300 0.102 0.000 1.068 692 M CA 2.337 57.693 55.300 0.093 0.000 1.109 692 M CB -0.497 32.145 32.600 0.071 0.000 1.342 692 M HN 0.415 nan 8.290 nan 0.000 0.405 693 S N 0.800 116.557 115.700 0.095 0.000 2.447 693 S HA -0.097 4.383 4.470 0.016 0.000 0.233 693 S C 1.557 176.224 174.600 0.112 0.000 1.006 693 S CA 1.045 59.298 58.200 0.089 0.000 0.957 693 S CB -0.936 62.306 63.200 0.070 0.000 0.773 693 S HN 0.714 nan 8.310 nan 0.000 0.507 694 I N -1.997 118.663 120.570 0.150 0.000 3.883 694 I HA 0.355 4.535 4.170 0.016 0.000 0.326 694 I C -0.072 176.227 176.117 0.304 0.000 1.283 694 I CA -0.449 60.971 61.300 0.200 0.000 1.161 694 I CB -0.093 38.005 38.000 0.165 0.000 1.012 694 I HN -0.065 nan 8.210 nan 0.000 0.421 695 E N 4.008 124.342 120.200 0.224 0.000 2.452 695 E HA 0.153 4.513 4.350 0.016 0.000 0.261 695 E C -1.927 174.750 176.600 0.128 0.000 0.987 695 E CA -1.192 55.297 56.400 0.147 0.000 0.926 695 E CB 0.204 29.964 29.700 0.100 0.000 0.934 695 E HN 0.257 nan 8.360 nan 0.000 0.452 696 P HA 0.028 nan 4.420 nan 0.000 0.270 696 P C -0.121 177.236 177.300 0.095 0.000 1.223 696 P CA -0.231 62.926 63.100 0.095 0.000 0.785 696 P CB 0.538 32.276 31.700 0.064 0.000 0.923 697 D N -0.035 120.426 120.400 0.102 0.000 2.360 697 D HA 0.046 4.696 4.640 0.016 0.000 0.242 697 D C -0.248 176.116 176.300 0.107 0.000 1.184 697 D CA -0.298 53.765 54.000 0.106 0.000 0.930 697 D CB 0.572 41.437 40.800 0.109 0.000 1.161 697 D HN -0.055 nan 8.370 nan 0.000 0.447 698 V N 2.425 122.405 119.914 0.111 0.000 2.681 698 V HA -0.041 4.089 4.120 0.016 0.000 0.306 698 V C 0.622 176.778 176.094 0.104 0.000 1.077 698 V CA 0.684 63.029 62.300 0.076 0.000 1.224 698 V CB -0.108 31.744 31.823 0.049 0.000 0.879 698 V HN 0.295 nan 8.190 nan 0.000 0.494 699 I N 5.583 126.180 120.570 0.044 0.000 2.378 699 I HA 0.405 4.585 4.170 0.016 0.000 0.291 699 I C -0.554 175.573 176.117 0.015 0.000 0.992 699 I CA -0.441 60.921 61.300 0.102 0.000 1.154 699 I CB 1.345 39.401 38.000 0.094 0.000 1.315 699 I HN 0.472 nan 8.210 nan 0.000 0.448 700 Y N 3.564 123.888 120.300 0.040 0.000 2.320 700 Y HA 0.368 4.928 4.550 0.017 0.000 0.324 700 Y C 1.231 177.146 175.900 0.025 0.000 1.190 700 Y CA -0.404 57.710 58.100 0.024 0.000 1.215 700 Y CB 1.679 40.151 38.460 0.019 0.000 1.221 700 Y HN 0.670 nan 8.280 nan 0.000 0.486 701 A N 2.073 124.978 122.820 0.141 0.000 2.066 701 A HA 0.202 4.532 4.320 0.016 0.000 0.218 701 A C 1.845 179.498 177.584 0.114 0.000 1.157 701 A CA 1.009 53.104 52.037 0.096 0.000 0.670 701 A CB -1.102 17.925 19.000 0.044 0.000 0.804 701 A HN 1.453 nan 8.150 nan 0.000 0.453 702 G N -1.171 107.719 108.800 0.151 0.000 2.176 702 G HA2 -0.294 3.675 3.960 0.016 0.000 0.252 702 G HA3 -0.294 3.675 3.960 0.016 0.000 0.252 702 G C 0.091 175.040 174.900 0.082 0.000 1.024 702 G CA 0.405 45.561 45.100 0.094 0.000 0.755 702 G HN 0.969 nan 8.290 nan 0.000 0.507 703 H N 0.570 119.648 119.070 0.014 0.000 2.764 703 H HA 0.356 4.922 4.556 0.016 0.000 0.341 703 H C -0.525 174.797 175.328 -0.010 0.000 1.072 703 H CA 0.416 56.456 56.048 -0.013 0.000 1.444 703 H CB 1.013 30.758 29.762 -0.027 0.000 1.458 703 H HN 0.168 nan 8.280 nan 0.000 0.572 704 D N 3.730 123.781 120.400 -0.582 0.000 2.411 704 D HA 0.033 4.683 4.640 0.016 0.000 0.225 704 D C 0.521 176.540 176.300 -0.467 0.000 1.156 704 D CA -0.339 53.427 54.000 -0.390 0.000 0.874 704 D CB 0.209 40.853 40.800 -0.260 0.000 1.034 704 D HN 0.490 nan 8.370 nan 0.000 0.502 705 N N 1.683 120.267 118.700 -0.194 0.000 2.457 705 N HA -0.105 4.645 4.740 0.016 0.000 0.180 705 N C 1.586 177.076 175.510 -0.033 0.000 1.050 705 N CA 0.760 53.787 53.050 -0.038 0.000 0.906 705 N CB 0.148 38.674 38.487 0.065 0.000 0.968 705 N HN 0.573 nan 8.380 nan 0.000 0.445 706 T N -1.547 112.972 114.554 -0.059 0.000 2.788 706 T HA -0.099 4.260 4.350 0.016 0.000 0.268 706 T C 1.086 175.763 174.700 -0.039 0.000 1.044 706 T CA 0.818 62.894 62.100 -0.039 0.000 1.139 706 T CB 0.282 69.126 68.868 -0.041 0.000 0.867 706 T HN 0.012 nan 8.240 nan 0.000 0.454 707 K N 2.737 123.098 120.400 -0.066 0.000 2.326 707 K HA 0.268 4.598 4.320 0.016 0.000 0.275 707 K C -2.624 173.963 176.600 -0.023 0.000 1.018 707 K CA -1.882 54.374 56.287 -0.052 0.000 0.962 707 K CB 0.414 32.866 32.500 -0.080 0.000 0.953 707 K HN 0.113 nan 8.250 nan 0.000 0.475 708 P HA 0.076 nan 4.420 nan 0.000 0.275 708 P C -1.130 176.184 177.300 0.023 0.000 1.228 708 P CA -0.224 62.885 63.100 0.014 0.000 0.786 708 P CB 0.479 32.184 31.700 0.009 0.000 0.927 709 D N 0.834 121.262 120.400 0.047 0.000 2.424 709 D HA 0.129 4.779 4.640 0.016 0.000 0.244 709 D C 0.628 176.937 176.300 0.014 0.000 1.134 709 D CA 0.636 54.666 54.000 0.050 0.000 0.881 709 D CB 0.630 41.460 40.800 0.049 0.000 1.191 709 D HN 0.380 nan 8.370 nan 0.000 0.445 710 T N -1.914 112.638 114.554 -0.002 0.000 2.948 710 T HA 0.217 4.577 4.350 0.016 0.000 0.285 710 T C 1.289 175.957 174.700 -0.053 0.000 1.019 710 T CA -0.717 61.371 62.100 -0.020 0.000 1.013 710 T CB 1.817 70.673 68.868 -0.021 0.000 1.117 710 T HN 0.159 nan 8.240 nan 0.000 0.533 711 S N 0.554 116.218 115.700 -0.060 0.000 2.368 711 S HA -0.161 4.319 4.470 0.016 0.000 0.225 711 S C 2.208 176.725 174.600 -0.139 0.000 1.030 711 S CA 2.131 60.262 58.200 -0.114 0.000 0.999 711 S CB -1.109 62.054 63.200 -0.062 0.000 0.844 711 S HN 0.946 nan 8.310 nan 0.000 0.459 712 S N 1.114 116.764 115.700 -0.083 0.000 2.387 712 S HA -0.081 4.399 4.470 0.016 0.000 0.226 712 S C 2.113 176.661 174.600 -0.087 0.000 1.026 712 S CA 1.507 59.661 58.200 -0.077 0.000 0.972 712 S CB -0.915 62.259 63.200 -0.044 0.000 0.814 712 S HN 0.750 nan 8.310 nan 0.000 0.477 713 S N 1.716 117.375 115.700 -0.069 0.000 2.406 713 S HA 0.040 4.520 4.470 0.016 0.000 0.228 713 S C 1.839 176.407 174.600 -0.053 0.000 1.020 713 S CA 0.767 58.939 58.200 -0.047 0.000 0.965 713 S CB -0.784 62.405 63.200 -0.018 0.000 0.798 713 S HN 0.374 nan 8.310 nan 0.000 0.488 714 L N 1.783 122.941 121.223 -0.109 0.000 2.017 714 L HA 0.177 4.527 4.340 0.016 0.000 0.208 714 L C 2.295 178.998 176.870 -0.278 0.000 1.073 714 L CA 1.569 56.286 54.840 -0.205 0.000 0.745 714 L CB -1.000 40.874 42.059 -0.307 0.000 0.894 714 L HN 0.373 nan 8.230 nan 0.000 0.432 715 L N -1.396 119.652 121.223 -0.292 0.000 2.083 715 L HA -0.197 4.153 4.340 0.016 0.000 0.209 715 L C 2.304 179.029 176.870 -0.243 0.000 1.083 715 L CA 1.510 56.190 54.840 -0.267 0.000 0.752 715 L CB -1.014 40.928 42.059 -0.195 0.000 0.899 715 L HN 0.272 nan 8.230 nan 0.000 0.433 716 T N -0.914 113.525 114.554 -0.191 0.000 2.708 716 T HA -0.154 4.206 4.350 0.016 0.000 0.266 716 T C 2.161 176.781 174.700 -0.134 0.000 1.037 716 T CA 1.721 63.719 62.100 -0.170 0.000 1.146 716 T CB -0.068 68.737 68.868 -0.105 0.000 0.865 716 T HN 0.275 nan 8.240 nan 0.000 0.435 717 S N 1.299 116.946 115.700 -0.088 0.000 2.382 717 S HA 0.049 4.529 4.470 0.016 0.000 0.228 717 S C 2.024 176.558 174.600 -0.110 0.000 1.027 717 S CA 0.765 58.939 58.200 -0.044 0.000 0.991 717 S CB -0.438 62.803 63.200 0.068 0.000 0.823 717 S HN 0.338 nan 8.310 nan 0.000 0.469 718 L N 1.659 122.767 121.223 -0.192 0.000 2.083 718 L HA -0.134 4.216 4.340 0.016 0.000 0.209 718 L C 2.117 178.919 176.870 -0.113 0.000 1.083 718 L CA 0.854 55.574 54.840 -0.201 0.000 0.752 718 L CB -0.554 41.343 42.059 -0.270 0.000 0.899 718 L HN 0.259 nan 8.230 nan 0.000 0.433 719 N N -0.511 118.088 118.700 -0.169 0.000 2.216 719 N HA -0.193 4.557 4.740 0.016 0.000 0.183 719 N C 1.833 177.293 175.510 -0.082 0.000 1.017 719 N CA 0.854 53.796 53.050 -0.180 0.000 0.861 719 N CB -0.181 38.040 38.487 -0.444 0.000 0.986 719 N HN 0.271 nan 8.380 nan 0.000 0.428 720 Q N 1.004 120.762 119.800 -0.070 0.000 2.050 720 Q HA -0.042 4.308 4.340 0.016 0.000 0.202 720 Q C 1.932 177.937 176.000 0.008 0.000 0.980 720 Q CA 1.039 56.830 55.803 -0.021 0.000 0.840 720 Q CB -0.577 28.153 28.738 -0.014 0.000 0.898 720 Q HN 0.266 nan 8.270 nan 0.000 0.424 721 L N -0.019 121.209 121.223 0.008 0.000 2.042 721 L HA 0.003 4.353 4.340 0.016 0.000 0.210 721 L C 2.076 178.984 176.870 0.064 0.000 1.076 721 L CA 2.487 57.352 54.840 0.042 0.000 0.749 721 L CB -1.204 40.877 42.059 0.037 0.000 0.893 721 L HN 0.347 nan 8.230 nan 0.000 0.432 722 G N -1.360 107.477 108.800 0.062 0.000 2.418 722 G HA2 -0.336 3.634 3.960 0.016 0.000 0.217 722 G HA3 -0.336 3.634 3.960 0.016 0.000 0.217 722 G C 1.473 176.396 174.900 0.038 0.000 1.158 722 G CA 0.862 46.018 45.100 0.093 0.000 0.771 722 G HN 0.476 nan 8.290 nan 0.000 0.545 723 E N 0.647 120.854 120.200 0.012 0.000 2.058 723 E HA -0.115 4.244 4.350 0.016 0.000 0.194 723 E C 2.613 179.225 176.600 0.019 0.000 0.997 723 E CA 1.156 57.555 56.400 -0.002 0.000 0.801 723 E CB -0.184 29.520 29.700 0.007 0.000 0.746 723 E HN 0.431 nan 8.360 nan 0.000 0.450 724 R N -0.286 120.238 120.500 0.040 0.000 2.092 724 R HA -0.089 4.261 4.340 0.016 0.000 0.231 724 R C 2.594 178.935 176.300 0.068 0.000 1.119 724 R CA 1.629 57.763 56.100 0.057 0.000 0.970 724 R CB -0.198 30.144 30.300 0.070 0.000 0.864 724 R HN 0.352 nan 8.270 nan 0.000 0.440 725 Q N 0.216 120.062 119.800 0.077 0.000 2.172 725 Q HA -0.104 4.246 4.340 0.016 0.000 0.200 725 Q C 2.073 178.127 176.000 0.090 0.000 0.964 725 Q CA 0.740 56.598 55.803 0.092 0.000 0.855 725 Q CB -0.024 28.786 28.738 0.120 0.000 0.918 725 Q HN 0.172 nan 8.270 nan 0.000 0.444 726 L N 0.859 122.120 121.223 0.064 0.000 2.046 726 L HA -0.164 4.185 4.340 0.016 0.000 0.208 726 L C 2.077 178.980 176.870 0.055 0.000 1.077 726 L CA 1.287 56.151 54.840 0.040 0.000 0.747 726 L CB -0.613 41.399 42.059 -0.078 0.000 0.896 726 L HN 0.205 nan 8.230 nan 0.000 0.432 727 L N -0.549 120.703 121.223 0.048 0.000 2.012 727 L HA -0.219 4.131 4.340 0.016 0.000 0.210 727 L C 2.762 179.686 176.870 0.091 0.000 1.073 727 L CA 2.333 57.209 54.840 0.061 0.000 0.748 727 L CB -1.076 41.015 42.059 0.053 0.000 0.891 727 L HN 0.607 nan 8.230 nan 0.000 0.431 728 S N -1.837 113.920 115.700 0.096 0.000 2.383 728 S HA -0.144 4.336 4.470 0.016 0.000 0.227 728 S C 1.952 176.646 174.600 0.158 0.000 1.026 728 S CA 1.300 59.569 58.200 0.115 0.000 0.981 728 S CB -1.144 62.111 63.200 0.092 0.000 0.818 728 S HN 0.261 nan 8.310 nan 0.000 0.472 729 V N 1.725 121.727 119.914 0.147 0.000 2.343 729 V HA -0.123 4.006 4.120 0.016 0.000 0.247 729 V C 2.701 178.965 176.094 0.285 0.000 1.051 729 V CA 1.692 64.125 62.300 0.220 0.000 1.036 729 V CB -0.689 31.242 31.823 0.179 0.000 0.654 729 V HN 0.490 nan 8.190 nan 0.000 0.451 730 V N -0.382 119.643 119.914 0.185 0.000 2.358 730 V HA -0.259 3.871 4.120 0.016 0.000 0.246 730 V C 2.406 178.588 176.094 0.146 0.000 1.047 730 V CA 1.939 64.331 62.300 0.153 0.000 1.035 730 V CB -0.727 31.164 31.823 0.113 0.000 0.658 730 V HN 0.518 nan 8.190 nan 0.000 0.452 731 K N -1.084 119.406 120.400 0.150 0.000 2.026 731 K HA -0.260 4.070 4.320 0.016 0.000 0.208 731 K C 1.969 178.667 176.600 0.163 0.000 1.048 731 K CA 2.085 58.453 56.287 0.136 0.000 0.929 731 K CB -0.369 32.209 32.500 0.131 0.000 0.713 731 K HN 0.633 nan 8.250 nan 0.000 0.439 732 W N 2.228 123.535 121.300 0.012 0.000 2.335 732 W HA -0.283 4.388 4.660 0.017 0.000 0.311 732 W C 2.376 178.871 176.519 -0.040 0.000 1.213 732 W CA 2.452 59.791 57.345 -0.010 0.000 1.274 732 W CB -0.604 28.843 29.460 -0.022 0.000 1.148 732 W HN 0.118 nan 8.180 nan 0.000 0.498 733 S N 0.239 115.837 115.700 -0.169 0.000 2.419 733 S HA -0.236 4.244 4.470 0.016 0.000 0.235 733 S C 1.709 176.207 174.600 -0.170 0.000 1.019 733 S CA 1.603 59.503 58.200 -0.499 0.000 0.982 733 S CB -0.621 62.347 63.200 -0.387 0.000 0.789 733 S HN 0.474 nan 8.310 nan 0.000 0.490 734 K N 0.718 121.097 120.400 -0.034 0.000 2.365 734 K HA 0.175 4.505 4.320 0.016 0.000 0.199 734 K C 1.605 178.191 176.600 -0.024 0.000 1.045 734 K CA 1.046 57.347 56.287 0.023 0.000 0.962 734 K CB -0.064 32.462 32.500 0.045 0.000 0.759 734 K HN 0.353 nan 8.250 nan 0.000 0.469 735 S N 0.532 116.174 115.700 -0.095 0.000 2.524 735 S HA 0.087 4.567 4.470 0.016 0.000 0.215 735 S C 0.021 174.527 174.600 -0.158 0.000 0.986 735 S CA -0.447 57.700 58.200 -0.087 0.000 0.911 735 S CB 0.208 63.384 63.200 -0.041 0.000 0.805 735 S HN 0.117 nan 8.310 nan 0.000 0.501 736 L N 4.297 125.329 121.223 -0.318 0.000 2.433 736 L HA 0.337 4.687 4.340 0.016 0.000 0.275 736 L C -2.818 174.000 176.870 -0.087 0.000 1.128 736 L CA -2.035 52.580 54.840 -0.375 0.000 0.875 736 L CB -0.165 41.403 42.059 -0.818 0.000 1.171 736 L HN -0.157 nan 8.230 nan 0.000 0.463 737 P HA 0.217 nan 4.420 nan 0.000 0.263 737 P C 0.669 178.066 177.300 0.162 0.000 1.195 737 P CA 1.010 64.164 63.100 0.091 0.000 0.762 737 P CB 0.730 32.484 31.700 0.090 0.000 0.799 738 G N 2.741 111.605 108.800 0.108 0.000 2.317 738 G HA2 -0.376 3.594 3.960 0.016 0.000 0.227 738 G HA3 -0.376 3.594 3.960 0.016 0.000 0.227 738 G C 0.931 175.904 174.900 0.123 0.000 1.042 738 G CA 0.141 45.312 45.100 0.119 0.000 0.623 738 G HN 0.468 nan 8.290 nan 0.000 0.509 739 F N 2.996 122.927 119.950 -0.031 0.000 2.146 739 F HA 0.032 4.569 4.527 0.017 0.000 0.298 739 F C 2.859 178.640 175.800 -0.031 0.000 1.096 739 F CA 2.244 60.214 58.000 -0.049 0.000 1.275 739 F CB -0.188 38.727 39.000 -0.141 0.000 1.008 739 F HN 0.375 nan 8.300 nan 0.000 0.480 740 R N -0.164 120.357 120.500 0.034 0.000 2.237 740 R HA -0.090 4.260 4.340 0.016 0.000 0.219 740 R C 1.114 177.359 176.300 -0.092 0.000 1.080 740 R CA 1.546 57.620 56.100 -0.044 0.000 0.995 740 R CB -0.844 29.459 30.300 0.006 0.000 0.875 740 R HN 0.233 nan 8.270 nan 0.000 0.462 741 N N 0.836 119.493 118.700 -0.072 0.000 2.412 741 N HA 0.088 4.838 4.740 0.016 0.000 0.184 741 N C 0.245 175.709 175.510 -0.076 0.000 1.101 741 N CA 0.324 53.339 53.050 -0.059 0.000 0.881 741 N CB 0.178 38.653 38.487 -0.021 0.000 0.969 741 N HN 0.220 nan 8.380 nan 0.000 0.459 742 L N 0.898 122.036 121.223 -0.141 0.000 2.436 742 L HA 0.098 4.448 4.340 0.016 0.000 0.265 742 L C 1.224 178.026 176.870 -0.114 0.000 1.168 742 L CA -0.506 54.257 54.840 -0.127 0.000 0.815 742 L CB 0.383 42.303 42.059 -0.232 0.000 1.109 742 L HN 0.215 nan 8.230 nan 0.000 0.462 743 H N 1.722 120.716 119.070 -0.127 0.000 3.115 743 H HA -0.110 4.456 4.556 0.016 0.000 0.324 743 H C 0.885 176.128 175.328 -0.143 0.000 1.007 743 H CA 0.300 56.281 56.048 -0.111 0.000 1.385 743 H CB 0.974 30.684 29.762 -0.087 0.000 1.351 743 H HN 0.584 nan 8.280 nan 0.000 0.592 744 I N 4.294 124.692 120.570 -0.287 0.000 2.236 744 I HA -0.311 3.869 4.170 0.016 0.000 0.249 744 I C 1.586 177.711 176.117 0.014 0.000 1.102 744 I CA 1.609 62.824 61.300 -0.142 0.000 1.365 744 I CB -0.386 37.509 38.000 -0.176 0.000 1.051 744 I HN 0.633 nan 8.210 nan 0.000 0.420 745 D N 0.607 121.152 120.400 0.242 0.000 2.144 745 D HA -0.169 4.481 4.640 0.016 0.000 0.199 745 D C 1.836 178.132 176.300 -0.006 0.000 0.984 745 D CA 1.436 55.506 54.000 0.117 0.000 0.834 745 D CB -0.375 40.476 40.800 0.085 0.000 0.955 745 D HN 0.428 nan 8.370 nan 0.000 0.465 746 D N 0.526 120.917 120.400 -0.015 0.000 2.117 746 D HA -0.112 4.538 4.640 0.016 0.000 0.198 746 D C 2.139 178.356 176.300 -0.138 0.000 0.982 746 D CA 0.705 54.638 54.000 -0.113 0.000 0.828 746 D CB -0.299 40.432 40.800 -0.115 0.000 0.967 746 D HN 0.338 nan 8.370 nan 0.000 0.464 747 Q N 0.183 119.855 119.800 -0.213 0.000 2.061 747 Q HA -0.126 4.224 4.340 0.016 0.000 0.204 747 Q C 2.503 178.568 176.000 0.108 0.000 0.984 747 Q CA 0.925 56.578 55.803 -0.251 0.000 0.846 747 Q CB -0.112 28.434 28.738 -0.319 0.000 0.902 747 Q HN 0.346 nan 8.270 nan 0.000 0.421 748 I N 0.276 120.867 120.570 0.036 0.000 2.142 748 I HA -0.292 3.887 4.170 0.016 0.000 0.240 748 I C 2.320 178.439 176.117 0.004 0.000 1.078 748 I CA 1.300 62.629 61.300 0.048 0.000 1.343 748 I CB -0.480 37.529 38.000 0.015 0.000 1.046 748 I HN 0.231 nan 8.210 nan 0.000 0.405 749 T N 1.404 115.896 114.554 -0.104 0.000 2.684 749 T HA -0.179 4.181 4.350 0.016 0.000 0.267 749 T C 1.934 176.419 174.700 -0.358 0.000 1.036 749 T CA 1.450 63.353 62.100 -0.327 0.000 1.148 749 T CB -0.389 68.219 68.868 -0.434 0.000 0.863 749 T HN 0.232 nan 8.240 nan 0.000 0.436 750 L N 0.039 121.201 121.223 -0.102 0.000 2.083 750 L HA -0.043 4.307 4.340 0.016 0.000 0.209 750 L C 2.429 179.426 176.870 0.212 0.000 1.083 750 L CA 1.135 56.033 54.840 0.097 0.000 0.752 750 L CB -0.553 41.695 42.059 0.314 0.000 0.899 750 L HN 0.280 nan 8.230 nan 0.000 0.433 751 I N -0.709 120.007 120.570 0.244 0.000 2.202 751 I HA -0.296 3.884 4.170 0.016 0.000 0.242 751 I C 2.615 178.943 176.117 0.351 0.000 1.091 751 I CA 1.268 62.729 61.300 0.269 0.000 1.368 751 I CB -0.282 37.861 38.000 0.237 0.000 1.058 751 I HN 0.306 nan 8.210 nan 0.000 0.410 752 Q N -0.333 119.628 119.800 0.269 0.000 2.124 752 Q HA -0.216 4.134 4.340 0.016 0.000 0.202 752 Q C 2.131 178.450 176.000 0.532 0.000 0.977 752 Q CA 1.517 57.549 55.803 0.381 0.000 0.850 752 Q CB -0.102 28.747 28.738 0.185 0.000 0.901 752 Q HN 0.494 nan 8.270 nan 0.000 0.429 753 Y N -0.227 120.196 120.300 0.205 0.000 2.286 753 Y HA -0.068 4.492 4.550 0.017 0.000 0.293 753 Y C 2.581 178.529 175.900 0.080 0.000 1.124 753 Y CA 1.137 59.305 58.100 0.113 0.000 1.178 753 Y CB -0.414 38.099 38.460 0.089 0.000 1.010 753 Y HN 0.157 nan 8.280 nan 0.000 0.536 754 S N -0.358 115.515 115.700 0.287 0.000 2.524 754 S HA -0.047 4.433 4.470 0.016 0.000 0.215 754 S C 1.748 176.407 174.600 0.098 0.000 0.986 754 S CA -0.177 58.114 58.200 0.152 0.000 0.911 754 S CB -1.014 62.283 63.200 0.162 0.000 0.805 754 S HN 0.595 nan 8.310 nan 0.000 0.501 755 W N 1.270 122.663 121.300 0.155 0.000 2.342 755 W HA -0.130 4.540 4.660 0.016 0.000 0.297 755 W C 1.658 178.251 176.519 0.123 0.000 1.213 755 W CA 1.074 58.493 57.345 0.124 0.000 1.251 755 W CB -0.975 28.559 29.460 0.123 0.000 1.136 755 W HN 0.413 nan 8.180 nan 0.000 0.526 756 M N 2.445 121.612 119.600 -0.721 0.000 2.132 756 M HA -0.135 4.355 4.480 0.016 0.000 0.263 756 M C 2.337 178.494 176.300 -0.238 0.000 1.065 756 M CA 2.640 57.556 55.300 -0.640 0.000 1.122 756 M CB -0.755 31.316 32.600 -0.882 0.000 1.365 756 M HN -0.089 nan 8.290 nan 0.000 0.411 757 S N 0.578 116.151 115.700 -0.212 0.000 2.359 757 S HA -0.138 4.342 4.470 0.016 0.000 0.224 757 S C 1.863 176.449 174.600 -0.023 0.000 1.035 757 S CA 1.738 59.858 58.200 -0.132 0.000 1.018 757 S CB -0.754 62.351 63.200 -0.159 0.000 0.876 757 S HN 0.550 nan 8.310 nan 0.000 0.448 758 L N 0.731 121.956 121.223 0.003 0.000 2.042 758 L HA -0.137 4.213 4.340 0.016 0.000 0.210 758 L C 2.611 179.554 176.870 0.121 0.000 1.076 758 L CA 1.226 56.091 54.840 0.042 0.000 0.749 758 L CB -0.522 41.543 42.059 0.011 0.000 0.893 758 L HN 0.343 nan 8.230 nan 0.000 0.432 759 M N -1.271 118.413 119.600 0.139 0.000 2.099 759 M HA -0.186 4.304 4.480 0.016 0.000 0.262 759 M C 2.417 178.801 176.300 0.140 0.000 1.067 759 M CA 1.426 56.828 55.300 0.169 0.000 1.124 759 M CB -0.354 32.395 32.600 0.249 0.000 1.353 759 M HN 0.134 nan 8.290 nan 0.000 0.410 760 V N -0.166 119.807 119.914 0.100 0.000 2.515 760 V HA -0.240 3.890 4.120 0.016 0.000 0.250 760 V C 2.061 178.217 176.094 0.103 0.000 1.058 760 V CA 1.634 63.965 62.300 0.050 0.000 1.064 760 V CB -0.432 31.385 31.823 -0.011 0.000 0.675 760 V HN 0.367 nan 8.190 nan 0.000 0.461 761 F N 1.677 121.640 119.950 0.021 0.000 2.146 761 F HA 0.065 4.601 4.527 0.016 0.000 0.298 761 F C 2.184 178.181 175.800 0.330 0.000 1.096 761 F CA 1.714 59.796 58.000 0.136 0.000 1.275 761 F CB -0.918 38.146 39.000 0.106 0.000 1.008 761 F HN 0.211 nan 8.300 nan 0.000 0.480 762 G N 0.343 109.351 108.800 0.347 0.000 2.418 762 G HA2 -0.282 3.688 3.960 0.016 0.000 0.217 762 G HA3 -0.282 3.688 3.960 0.016 0.000 0.217 762 G C 1.634 176.637 174.900 0.171 0.000 1.158 762 G CA 0.948 46.230 45.100 0.303 0.000 0.771 762 G HN 0.421 nan 8.290 nan 0.000 0.545 763 L N 1.751 123.012 121.223 0.063 0.000 2.013 763 L HA 0.054 4.404 4.340 0.016 0.000 0.212 763 L C 2.744 179.537 176.870 -0.129 0.000 1.073 763 L CA 2.659 57.440 54.840 -0.097 0.000 0.753 763 L CB -1.126 40.786 42.059 -0.244 0.000 0.890 763 L HN 0.158 nan 8.230 nan 0.000 0.432 764 G N -0.973 107.751 108.800 -0.127 0.000 2.440 764 G HA2 -0.343 3.627 3.960 0.016 0.000 0.218 764 G HA3 -0.343 3.627 3.960 0.016 0.000 0.218 764 G C 1.495 176.430 174.900 0.059 0.000 1.154 764 G CA 0.778 45.752 45.100 -0.211 0.000 0.767 764 G HN 0.671 nan 8.290 nan 0.000 0.552 765 W N 1.520 122.822 121.300 0.004 0.000 2.354 765 W HA -0.086 4.584 4.660 0.016 0.000 0.315 765 W C 2.696 179.126 176.519 -0.148 0.000 1.206 765 W CA 1.389 58.652 57.345 -0.136 0.000 1.290 765 W CB -0.089 28.875 29.460 -0.826 0.000 1.152 765 W HN 0.180 nan 8.180 nan 0.000 0.489 766 R N 0.176 120.615 120.500 -0.102 0.000 2.081 766 R HA -0.126 4.224 4.340 0.016 0.000 0.235 766 R C 2.451 178.616 176.300 -0.225 0.000 1.131 766 R CA 1.940 57.944 56.100 -0.161 0.000 0.960 766 R CB -0.736 29.608 30.300 0.073 0.000 0.856 766 R HN 0.061 nan 8.270 nan 0.000 0.436 767 S N 0.461 116.089 115.700 -0.121 0.000 2.368 767 S HA -0.191 4.289 4.470 0.016 0.000 0.225 767 S C 1.614 176.161 174.600 -0.088 0.000 1.030 767 S CA 1.247 59.396 58.200 -0.084 0.000 0.999 767 S CB -0.462 62.656 63.200 -0.137 0.000 0.844 767 S HN 0.369 nan 8.310 nan 0.000 0.459 768 Y N 2.826 122.968 120.300 -0.263 0.000 2.097 768 Y HA -0.154 4.406 4.550 0.016 0.000 0.282 768 Y C 2.088 177.700 175.900 -0.481 0.000 1.152 768 Y CA 1.500 59.417 58.100 -0.305 0.000 1.136 768 Y CB -0.427 37.875 38.460 -0.264 0.000 0.975 768 Y HN -0.014 nan 8.280 nan 0.000 0.498 769 K N -0.704 119.146 120.400 -0.917 0.000 2.057 769 K HA -0.143 4.187 4.320 0.016 0.000 0.206 769 K C 2.053 178.141 176.600 -0.854 0.000 1.050 769 K CA 1.796 57.395 56.287 -1.145 0.000 0.935 769 K CB -0.573 31.090 32.500 -1.395 0.000 0.715 769 K HN 0.567 nan 8.250 nan 0.000 0.439 770 H N -0.773 117.952 119.070 -0.576 0.000 2.486 770 H HA 0.055 4.621 4.556 0.016 0.000 0.287 770 H C 1.349 176.516 175.328 -0.268 0.000 1.010 770 H CA 1.194 56.942 56.048 -0.500 0.000 1.324 770 H CB 0.702 29.900 29.762 -0.940 0.000 1.446 770 H HN 0.009 nan 8.280 nan 0.000 0.537 771 V N -2.699 117.163 119.914 -0.087 0.000 3.017 771 V HA 0.324 4.454 4.120 0.016 0.000 0.354 771 V C 0.477 176.570 176.094 -0.002 0.000 1.389 771 V CA -0.288 62.014 62.300 0.004 0.000 1.163 771 V CB 0.410 32.294 31.823 0.102 0.000 1.178 771 V HN 0.163 nan 8.190 nan 0.000 0.547 772 S N 1.165 116.824 115.700 -0.068 0.000 3.473 772 S HA -0.196 4.284 4.470 0.016 0.000 0.339 772 S C 1.712 176.353 174.600 0.069 0.000 1.148 772 S CA 1.655 59.841 58.200 -0.023 0.000 0.969 772 S CB -1.650 61.537 63.200 -0.022 0.000 0.936 772 S HN 2.520 nan 8.310 nan 0.000 0.530 773 G N -0.177 108.680 108.800 0.095 0.000 2.168 773 G HA2 -0.352 3.618 3.960 0.016 0.000 0.263 773 G HA3 -0.352 3.618 3.960 0.016 0.000 0.263 773 G C 0.481 175.564 174.900 0.305 0.000 0.977 773 G CA 0.659 45.862 45.100 0.172 0.000 0.659 773 G HN 0.577 nan 8.290 nan 0.000 0.533 774 Q N -1.380 118.562 119.800 0.236 0.000 2.392 774 Q HA 0.436 4.786 4.340 0.016 0.000 0.203 774 Q C 1.063 177.318 176.000 0.426 0.000 0.917 774 Q CA 0.928 56.887 55.803 0.260 0.000 0.939 774 Q CB 0.346 29.155 28.738 0.117 0.000 1.063 774 Q HN 0.709 nan 8.270 nan 0.000 0.516 775 M N -0.481 119.324 119.600 0.342 0.000 2.631 775 M HA 0.401 4.891 4.480 0.016 0.000 0.288 775 M C -1.017 175.215 176.300 -0.115 0.000 1.260 775 M CA -0.354 55.077 55.300 0.218 0.000 0.842 775 M CB 2.321 35.005 32.600 0.139 0.000 1.743 775 M HN -0.215 nan 8.290 nan 0.000 0.461 776 L N 1.703 122.690 121.223 -0.393 0.000 2.259 776 L HA 0.325 4.675 4.340 0.016 0.000 0.288 776 L C -1.196 175.439 176.870 -0.393 0.000 1.051 776 L CA -0.398 54.066 54.840 -0.627 0.000 0.824 776 L CB 0.209 41.707 42.059 -0.935 0.000 1.206 776 L HN 0.629 nan 8.230 nan 0.000 0.429 777 Y N 3.691 123.741 120.300 -0.417 0.000 2.636 777 Y HA 0.151 4.710 4.550 0.016 0.000 0.334 777 Y C 0.771 176.509 175.900 -0.270 0.000 1.286 777 Y CA -0.198 57.753 58.100 -0.248 0.000 1.688 777 Y CB -0.087 38.273 38.460 -0.167 0.000 1.662 777 Y HN 0.475 nan 8.280 nan 0.000 0.465 778 F N 2.182 122.034 119.950 -0.163 0.000 2.134 778 F HA 0.046 4.582 4.527 0.015 0.000 0.299 778 F C 1.472 177.190 175.800 -0.136 0.000 1.097 778 F CA 1.246 59.179 58.000 -0.113 0.000 1.264 778 F CB -0.185 38.741 39.000 -0.124 0.000 1.001 778 F HN 0.408 nan 8.300 nan 0.000 0.479 779 A N -1.827 120.895 122.820 -0.164 0.000 2.599 779 A HA 0.497 4.827 4.320 0.016 0.000 0.290 779 A C -2.135 175.030 177.584 -0.697 0.000 1.101 779 A CA -1.008 50.847 52.037 -0.303 0.000 0.674 779 A CB 0.203 19.100 19.000 -0.170 0.000 1.277 779 A HN -0.171 nan 8.150 nan 0.000 0.419 780 P HA -0.113 nan 4.420 nan 0.000 0.218 780 P C 0.377 177.472 177.300 -0.342 0.000 1.148 780 P CA 1.914 64.678 63.100 -0.559 0.000 0.822 780 P CB 0.029 31.438 31.700 -0.486 0.000 0.784 781 D N -1.747 118.529 120.400 -0.208 0.000 2.342 781 D HA 0.100 4.750 4.640 0.016 0.000 0.221 781 D C 0.124 176.382 176.300 -0.071 0.000 1.101 781 D CA -0.135 53.853 54.000 -0.019 0.000 0.837 781 D CB -0.321 40.587 40.800 0.179 0.000 0.938 781 D HN 0.088 nan 8.370 nan 0.000 0.508 782 L N 0.847 121.951 121.223 -0.198 0.000 2.440 782 L HA 0.399 4.749 4.340 0.016 0.000 0.261 782 L C -1.726 175.043 176.870 -0.169 0.000 1.382 782 L CA -0.456 54.262 54.840 -0.203 0.000 0.871 782 L CB 0.744 42.687 42.059 -0.194 0.000 1.052 782 L HN -0.066 nan 8.230 nan 0.000 0.509 783 I N 3.689 124.146 120.570 -0.189 0.000 2.355 783 I HA 0.398 4.578 4.170 0.016 0.000 0.288 783 I C -0.587 175.516 176.117 -0.023 0.000 0.999 783 I CA -0.468 60.739 61.300 -0.155 0.000 1.163 783 I CB 1.364 39.235 38.000 -0.215 0.000 1.316 783 I HN 0.257 nan 8.210 nan 0.000 0.454 784 L N 6.669 127.925 121.223 0.056 0.000 2.307 784 L HA 0.476 4.826 4.340 0.016 0.000 0.284 784 L C -0.273 176.643 176.870 0.077 0.000 1.023 784 L CA -0.762 54.126 54.840 0.081 0.000 0.810 784 L CB 1.238 43.396 42.059 0.166 0.000 1.231 784 L HN 0.652 nan 8.230 nan 0.000 0.423 785 N N 1.037 119.811 118.700 0.124 0.000 2.671 785 N HA 0.215 4.965 4.740 0.016 0.000 0.303 785 N C 0.358 176.009 175.510 0.235 0.000 1.277 785 N CA -0.823 52.351 53.050 0.207 0.000 0.933 785 N CB 0.598 39.178 38.487 0.154 0.000 1.190 785 N HN 0.352 nan 8.380 nan 0.000 0.600 786 E N -0.366 119.993 120.200 0.265 0.000 2.118 786 E HA -0.194 4.166 4.350 0.016 0.000 0.195 786 E C 1.530 178.168 176.600 0.063 0.000 0.992 786 E CA 1.585 58.109 56.400 0.206 0.000 0.804 786 E CB -0.287 29.486 29.700 0.122 0.000 0.741 786 E HN 0.617 nan 8.360 nan 0.000 0.458 787 Q N -0.017 119.818 119.800 0.059 0.000 2.234 787 Q HA -0.072 4.278 4.340 0.016 0.000 0.206 787 Q C 1.541 177.571 176.000 0.049 0.000 0.980 787 Q CA 1.175 56.996 55.803 0.030 0.000 0.869 787 Q CB 0.009 28.768 28.738 0.034 0.000 0.912 787 Q HN 0.149 nan 8.270 nan 0.000 0.436 788 R N -0.553 120.001 120.500 0.090 0.000 2.317 788 R HA 0.199 4.549 4.340 0.016 0.000 0.208 788 R C 0.110 176.531 176.300 0.202 0.000 0.914 788 R CA 0.100 56.268 56.100 0.114 0.000 1.060 788 R CB 0.368 30.729 30.300 0.100 0.000 1.015 788 R HN 0.215 nan 8.270 nan 0.000 0.498 789 M N 0.767 120.485 119.600 0.196 0.000 3.307 789 M HA 0.204 4.694 4.480 0.016 0.000 0.222 789 M C 0.458 176.862 176.300 0.174 0.000 1.243 789 M CA -0.050 55.426 55.300 0.294 0.000 1.270 789 M CB 0.966 33.732 32.600 0.275 0.000 1.187 789 M HN -0.085 nan 8.290 nan 0.000 0.598 790 K N 0.293 120.804 120.400 0.185 0.000 2.044 790 K HA -0.020 4.310 4.320 0.016 0.000 0.204 790 K C 0.775 177.449 176.600 0.123 0.000 1.045 790 K CA 0.742 57.082 56.287 0.088 0.000 0.951 790 K CB 0.140 32.681 32.500 0.069 0.000 0.738 790 K HN 0.268 nan 8.250 nan 0.000 0.443 791 E N 1.641 121.961 120.200 0.200 0.000 2.366 791 E HA -0.042 4.318 4.350 0.016 0.000 0.266 791 E C 0.531 177.295 176.600 0.274 0.000 1.015 791 E CA 0.094 56.619 56.400 0.208 0.000 0.906 791 E CB 0.940 30.763 29.700 0.205 0.000 0.979 791 E HN 0.197 nan 8.360 nan 0.000 0.443 792 S N 2.773 118.602 115.700 0.215 0.000 2.382 792 S HA -0.269 4.211 4.470 0.016 0.000 0.228 792 S C 1.900 176.663 174.600 0.272 0.000 1.027 792 S CA 1.251 59.597 58.200 0.242 0.000 0.991 792 S CB -0.818 62.486 63.200 0.173 0.000 0.823 792 S HN 0.627 nan 8.310 nan 0.000 0.469 793 S N 1.733 117.598 115.700 0.275 0.000 2.356 793 S HA -0.126 4.354 4.470 0.016 0.000 0.223 793 S C 1.643 176.488 174.600 0.410 0.000 1.032 793 S CA 1.061 59.460 58.200 0.332 0.000 1.005 793 S CB -1.019 62.389 63.200 0.346 0.000 0.867 793 S HN 0.476 nan 8.310 nan 0.000 0.449 794 F N 1.421 121.534 119.950 0.271 0.000 2.186 794 F HA 0.038 4.573 4.527 0.014 0.000 0.299 794 F C 2.199 178.076 175.800 0.127 0.000 1.090 794 F CA 0.767 58.853 58.000 0.143 0.000 1.307 794 F CB -0.841 38.256 39.000 0.162 0.000 1.019 794 F HN 0.276 nan 8.300 nan 0.000 0.489 795 Y N 0.710 121.000 120.300 -0.018 0.000 2.181 795 Y HA -0.165 4.391 4.550 0.011 0.000 0.288 795 Y C 2.604 178.463 175.900 -0.068 0.000 1.146 795 Y CA 1.692 59.739 58.100 -0.089 0.000 1.164 795 Y CB -0.956 37.526 38.460 0.037 0.000 0.982 795 Y HN 0.044 nan 8.280 nan 0.000 0.515 796 S N 0.338 115.987 115.700 -0.084 0.000 2.370 796 S HA -0.205 4.275 4.470 0.016 0.000 0.226 796 S C 1.986 176.483 174.600 -0.171 0.000 1.033 796 S CA 1.416 59.531 58.200 -0.143 0.000 1.011 796 S CB -0.815 62.389 63.200 0.007 0.000 0.852 796 S HN 0.491 nan 8.310 nan 0.000 0.457 797 L N 1.267 122.377 121.223 -0.188 0.000 2.042 797 L HA -0.124 4.225 4.340 0.016 0.000 0.210 797 L C 2.273 178.973 176.870 -0.283 0.000 1.076 797 L CA 1.715 56.390 54.840 -0.275 0.000 0.749 797 L CB -0.727 41.008 42.059 -0.541 0.000 0.893 797 L HN 0.331 nan 8.230 nan 0.000 0.432 798 C N -0.797 118.277 119.300 -0.377 0.000 2.440 798 C HA -0.106 4.363 4.460 0.016 0.000 0.278 798 C C 2.708 177.655 174.990 -0.073 0.000 1.295 798 C CA 0.629 59.457 59.018 -0.317 0.000 1.738 798 C CB -1.037 26.463 27.740 -0.399 0.000 1.987 798 C HN 0.568 nan 8.230 nan 0.000 0.492 799 L N 0.299 121.460 121.223 -0.103 0.000 2.079 799 L HA -0.174 4.176 4.340 0.016 0.000 0.210 799 L C 2.694 179.558 176.870 -0.010 0.000 1.081 799 L CA 1.695 56.516 54.840 -0.032 0.000 0.752 799 L CB -1.060 40.831 42.059 -0.281 0.000 0.896 799 L HN 0.388 nan 8.230 nan 0.000 0.433 800 T N -0.369 114.139 114.554 -0.077 0.000 2.674 800 T HA -0.195 4.165 4.350 0.016 0.000 0.265 800 T C 1.923 176.586 174.700 -0.062 0.000 1.039 800 T CA 1.404 63.463 62.100 -0.067 0.000 1.150 800 T CB -0.165 68.656 68.868 -0.080 0.000 0.864 800 T HN 0.234 nan 8.240 nan 0.000 0.427 801 M N -0.441 119.101 119.600 -0.096 0.000 2.213 801 M HA -0.083 4.406 4.480 0.016 0.000 0.263 801 M C 2.124 178.349 176.300 -0.125 0.000 1.062 801 M CA 1.276 56.494 55.300 -0.137 0.000 1.105 801 M CB -0.285 32.198 32.600 -0.194 0.000 1.385 801 M HN 0.345 nan 8.290 nan 0.000 0.417 802 W N 1.626 122.810 121.300 -0.194 0.000 2.421 802 W HA -0.145 4.524 4.660 0.015 0.000 0.270 802 W C 2.007 178.409 176.519 -0.194 0.000 1.233 802 W CA 1.294 58.524 57.345 -0.191 0.000 1.226 802 W CB -0.535 28.823 29.460 -0.170 0.000 1.121 802 W HN 0.420 nan 8.180 nan 0.000 0.579 803 Q N -0.322 119.504 119.800 0.043 0.000 2.181 803 Q HA -0.207 4.143 4.340 0.016 0.000 0.205 803 Q C 2.084 178.006 176.000 -0.130 0.000 0.980 803 Q CA 1.632 57.410 55.803 -0.042 0.000 0.862 803 Q CB -0.363 28.341 28.738 -0.055 0.000 0.905 803 Q HN 0.318 nan 8.270 nan 0.000 0.429 804 I N 0.957 121.401 120.570 -0.211 0.000 2.162 804 I HA -0.171 4.009 4.170 0.016 0.000 0.238 804 I C -0.766 174.926 176.117 -0.708 0.000 1.076 804 I CA 0.759 61.785 61.300 -0.457 0.000 1.353 804 I CB -1.414 36.311 38.000 -0.459 0.000 1.063 804 I HN 0.124 nan 8.210 nan 0.000 0.408 805 P HA -0.180 nan 4.420 nan 0.000 0.218 805 P C 1.421 178.620 177.300 -0.167 0.000 1.148 805 P CA 1.525 64.434 63.100 -0.319 0.000 0.822 805 P CB -0.101 31.548 31.700 -0.085 0.000 0.784 806 Q N -0.384 119.361 119.800 -0.090 0.000 2.084 806 Q HA -0.170 4.180 4.340 0.016 0.000 0.202 806 Q C 2.234 178.182 176.000 -0.086 0.000 0.978 806 Q CA 1.148 56.913 55.803 -0.062 0.000 0.844 806 Q CB -0.313 28.392 28.738 -0.054 0.000 0.898 806 Q HN 0.270 nan 8.270 nan 0.000 0.426 807 E N -0.013 120.112 120.200 -0.125 0.000 2.106 807 E HA -0.125 4.234 4.350 0.016 0.000 0.192 807 E C 1.829 178.441 176.600 0.019 0.000 0.984 807 E CA 0.781 57.145 56.400 -0.058 0.000 0.806 807 E CB -0.109 29.559 29.700 -0.053 0.000 0.750 807 E HN 0.289 nan 8.360 nan 0.000 0.458 808 F N 0.787 120.562 119.950 -0.293 0.000 2.095 808 F HA -0.163 4.375 4.527 0.018 0.000 0.298 808 F C 2.539 177.914 175.800 -0.708 0.000 1.104 808 F CA 0.471 58.109 58.000 -0.603 0.000 1.232 808 F CB -1.314 37.097 39.000 -0.982 0.000 0.987 808 F HN -0.144 nan 8.300 nan 0.000 0.475 809 V N 0.138 119.886 119.914 -0.277 0.000 2.295 809 V HA -0.300 3.830 4.120 0.016 0.000 0.246 809 V C 2.512 178.599 176.094 -0.013 0.000 1.049 809 V CA 2.109 64.378 62.300 -0.052 0.000 1.024 809 V CB -0.690 31.156 31.823 0.038 0.000 0.648 809 V HN 0.253 nan 8.190 nan 0.000 0.447 810 K N -0.060 120.326 120.400 -0.023 0.000 2.026 810 K HA -0.134 4.196 4.320 0.016 0.000 0.208 810 K C 1.975 178.580 176.600 0.008 0.000 1.048 810 K CA 1.658 57.942 56.287 -0.004 0.000 0.929 810 K CB -0.183 32.312 32.500 -0.009 0.000 0.713 810 K HN 0.405 nan 8.250 nan 0.000 0.439 811 L N 1.035 122.263 121.223 0.009 0.000 2.554 811 L HA 0.024 4.374 4.340 0.016 0.000 0.226 811 L C 0.181 177.065 176.870 0.023 0.000 1.137 811 L CA 0.201 55.056 54.840 0.024 0.000 0.863 811 L CB -0.139 41.946 42.059 0.043 0.000 0.985 811 L HN 0.298 nan 8.230 nan 0.000 0.451 812 Q N 0.389 120.197 119.800 0.014 0.000 2.443 812 Q HA -0.175 4.175 4.340 0.016 0.000 0.337 812 Q C -0.300 175.745 176.000 0.075 0.000 1.401 812 Q CA -0.051 55.796 55.803 0.073 0.000 0.943 812 Q CB -1.650 27.137 28.738 0.082 0.000 1.177 812 Q HN 0.222 nan 8.270 nan 0.000 0.394 813 V N 1.719 121.623 119.914 -0.016 0.000 2.599 813 V HA 0.026 4.156 4.120 0.016 0.000 0.300 813 V C 1.170 177.375 176.094 0.185 0.000 1.034 813 V CA 0.836 63.131 62.300 -0.008 0.000 1.115 813 V CB 1.220 32.877 31.823 -0.277 0.000 0.934 813 V HN 0.562 nan 8.190 nan 0.000 0.485 814 S N 3.553 119.343 115.700 0.150 0.000 2.652 814 S HA 0.210 4.690 4.470 0.016 0.000 0.270 814 S C 0.889 175.607 174.600 0.197 0.000 1.243 814 S CA -0.259 58.058 58.200 0.194 0.000 0.999 814 S CB 1.308 64.572 63.200 0.107 0.000 0.973 814 S HN 0.742 nan 8.310 nan 0.000 0.544 815 Q N 0.362 120.301 119.800 0.232 0.000 2.135 815 Q HA -0.212 4.137 4.340 0.016 0.000 0.204 815 Q C 1.491 177.471 176.000 -0.033 0.000 0.981 815 Q CA 2.068 57.870 55.803 -0.002 0.000 0.856 815 Q CB -0.235 28.577 28.738 0.124 0.000 0.902 815 Q HN 0.872 nan 8.270 nan 0.000 0.425 816 E N 0.555 120.772 120.200 0.028 0.000 2.077 816 E HA -0.188 4.171 4.350 0.016 0.000 0.193 816 E C 1.783 178.392 176.600 0.015 0.000 0.989 816 E CA 1.626 58.042 56.400 0.026 0.000 0.800 816 E CB -0.006 29.718 29.700 0.039 0.000 0.746 816 E HN 0.451 nan 8.360 nan 0.000 0.452 817 E N -0.243 119.969 120.200 0.021 0.000 2.072 817 E HA -0.161 4.199 4.350 0.016 0.000 0.191 817 E C 1.821 178.415 176.600 -0.011 0.000 0.985 817 E CA 0.845 57.255 56.400 0.016 0.000 0.801 817 E CB -0.239 29.477 29.700 0.028 0.000 0.750 817 E HN 0.222 nan 8.360 nan 0.000 0.452 818 F N 1.636 121.441 119.950 -0.241 0.000 2.091 818 F HA -0.225 4.311 4.527 0.016 0.000 0.299 818 F C 1.829 177.518 175.800 -0.185 0.000 1.103 818 F CA 1.439 59.226 58.000 -0.355 0.000 1.228 818 F CB -0.196 38.172 39.000 -1.053 0.000 0.984 818 F HN -0.082 nan 8.300 nan 0.000 0.477 819 L N -0.745 120.278 121.223 -0.333 0.000 2.046 819 L HA -0.273 4.077 4.340 0.016 0.000 0.208 819 L C 2.617 179.382 176.870 -0.174 0.000 1.077 819 L CA 1.339 55.996 54.840 -0.305 0.000 0.747 819 L CB -1.003 41.018 42.059 -0.064 0.000 0.896 819 L HN 0.301 nan 8.230 nan 0.000 0.432 820 C N -0.622 118.637 119.300 -0.068 0.000 2.466 820 C HA -0.120 4.349 4.460 0.016 0.000 0.278 820 C C 2.856 177.811 174.990 -0.058 0.000 1.288 820 C CA 0.504 59.536 59.018 0.023 0.000 1.722 820 C CB -0.605 27.184 27.740 0.082 0.000 2.017 820 C HN 0.485 nan 8.230 nan 0.000 0.488 821 M N 0.760 120.295 119.600 -0.109 0.000 2.149 821 M HA -0.194 4.295 4.480 0.016 0.000 0.261 821 M C 2.281 178.379 176.300 -0.337 0.000 1.064 821 M CA 1.690 56.890 55.300 -0.167 0.000 1.102 821 M CB -0.506 32.079 32.600 -0.026 0.000 1.369 821 M HN 0.359 nan 8.290 nan 0.000 0.408 822 K N 0.388 120.567 120.400 -0.368 0.000 2.057 822 K HA -0.122 4.208 4.320 0.016 0.000 0.207 822 K C 1.640 178.110 176.600 -0.217 0.000 1.049 822 K CA 1.237 57.276 56.287 -0.414 0.000 0.931 822 K CB 0.007 32.168 32.500 -0.565 0.000 0.714 822 K HN 0.130 nan 8.250 nan 0.000 0.440 823 V N 1.595 121.424 119.914 -0.142 0.000 2.343 823 V HA -0.248 3.882 4.120 0.016 0.000 0.247 823 V C 2.247 178.235 176.094 -0.177 0.000 1.051 823 V CA 1.605 63.797 62.300 -0.181 0.000 1.036 823 V CB -0.403 31.059 31.823 -0.602 0.000 0.654 823 V HN 0.328 nan 8.190 nan 0.000 0.451 824 L N -0.809 120.334 121.223 -0.134 0.000 2.131 824 L HA -0.188 4.162 4.340 0.016 0.000 0.210 824 L C 2.419 179.256 176.870 -0.054 0.000 1.092 824 L CA 1.341 56.159 54.840 -0.038 0.000 0.759 824 L CB -0.506 41.580 42.059 0.046 0.000 0.903 824 L HN 0.317 nan 8.230 nan 0.000 0.435 825 L N -0.613 120.505 121.223 -0.174 0.000 2.046 825 L HA -0.245 4.105 4.340 0.016 0.000 0.208 825 L C 2.585 179.425 176.870 -0.051 0.000 1.077 825 L CA 0.947 55.669 54.840 -0.196 0.000 0.747 825 L CB -0.400 41.429 42.059 -0.383 0.000 0.896 825 L HN 0.286 nan 8.230 nan 0.000 0.432 826 L N -0.051 121.165 121.223 -0.011 0.000 2.127 826 L HA -0.180 4.170 4.340 0.016 0.000 0.211 826 L C 1.717 178.691 176.870 0.172 0.000 1.089 826 L CA 1.793 56.680 54.840 0.078 0.000 0.757 826 L CB -0.227 41.859 42.059 0.046 0.000 0.899 826 L HN 0.166 nan 8.230 nan 0.000 0.434 827 L N -0.401 120.922 121.223 0.165 0.000 2.791 827 L HA 0.202 4.552 4.340 0.016 0.000 0.239 827 L C 1.008 178.083 176.870 0.342 0.000 1.203 827 L CA -0.114 54.932 54.840 0.344 0.000 1.002 827 L CB -0.501 41.647 42.059 0.148 0.000 1.295 827 L HN 0.185 nan 8.230 nan 0.000 0.504 828 N N -0.197 118.638 118.700 0.224 0.000 2.236 828 N HA 0.057 4.807 4.740 0.016 0.000 0.196 828 N C -0.294 175.371 175.510 0.259 0.000 1.114 828 N CA 0.358 53.524 53.050 0.193 0.000 0.859 828 N CB 0.678 39.208 38.487 0.073 0.000 0.982 828 N HN 0.047 nan 8.380 nan 0.000 0.493 829 T N 0.716 115.423 114.554 0.254 0.000 2.971 829 T HA 0.531 4.891 4.350 0.016 0.000 0.304 829 T C -0.394 174.449 174.700 0.239 0.000 1.038 829 T CA -0.663 61.556 62.100 0.197 0.000 1.007 829 T CB 1.672 70.631 68.868 0.151 0.000 1.055 829 T HN 0.100 nan 8.240 nan 0.000 0.451 830 I N -0.031 120.611 120.570 0.121 0.000 3.002 830 I HA 0.798 4.978 4.170 0.016 0.000 0.310 830 I C -3.069 173.150 176.117 0.170 0.000 1.087 830 I CA -3.488 57.853 61.300 0.069 0.000 1.017 830 I CB 2.188 40.057 38.000 -0.218 0.000 1.226 830 I HN 0.268 nan 8.210 nan 0.000 0.443 831 P HA 0.197 nan 4.420 nan 0.000 0.270 831 P C 0.766 178.082 177.300 0.026 0.000 1.223 831 P CA -0.245 62.944 63.100 0.148 0.000 0.785 831 P CB 0.713 32.457 31.700 0.074 0.000 0.923 832 L N 1.202 122.430 121.223 0.009 0.000 2.081 832 L HA -0.204 4.146 4.340 0.016 0.000 0.212 832 L C 2.110 178.966 176.870 -0.022 0.000 1.080 832 L CA 1.644 56.473 54.840 -0.018 0.000 0.754 832 L CB -0.771 41.276 42.059 -0.020 0.000 0.893 832 L HN 0.536 nan 8.230 nan 0.000 0.433 833 E N 0.718 120.905 120.200 -0.021 0.000 2.502 833 E HA 0.105 4.465 4.350 0.016 0.000 0.194 833 E C 0.968 177.541 176.600 -0.045 0.000 1.062 833 E CA 0.793 57.174 56.400 -0.031 0.000 0.867 833 E CB -0.001 29.680 29.700 -0.032 0.000 0.888 833 E HN 0.368 nan 8.360 nan 0.000 0.510 834 G N 0.693 109.460 108.800 -0.055 0.000 2.728 834 G HA2 -0.207 3.763 3.960 0.016 0.000 0.294 834 G HA3 -0.207 3.763 3.960 0.016 0.000 0.294 834 G C -0.673 174.153 174.900 -0.123 0.000 1.342 834 G CA -0.213 44.832 45.100 -0.090 0.000 0.866 834 G HN 0.192 nan 8.290 nan 0.000 0.534 835 L N -0.022 121.101 121.223 -0.167 0.000 2.358 835 L HA 0.529 4.879 4.340 0.016 0.000 0.268 835 L C 2.141 178.931 176.870 -0.133 0.000 1.032 835 L CA -1.038 53.693 54.840 -0.182 0.000 0.805 835 L CB 1.334 43.234 42.059 -0.264 0.000 1.253 835 L HN 0.761 nan 8.230 nan 0.000 0.452 836 R N -0.124 120.284 120.500 -0.155 0.000 2.081 836 R HA -0.041 4.309 4.340 0.016 0.000 0.235 836 R C 0.622 176.877 176.300 -0.075 0.000 1.131 836 R CA 1.096 57.099 56.100 -0.162 0.000 0.960 836 R CB -0.152 29.941 30.300 -0.345 0.000 0.856 836 R HN 0.474 nan 8.270 nan 0.000 0.436 837 S N 1.166 116.844 115.700 -0.036 0.000 2.577 837 S HA 0.056 4.536 4.470 0.016 0.000 0.239 837 S C 0.704 175.340 174.600 0.060 0.000 1.236 837 S CA -0.339 57.874 58.200 0.023 0.000 1.233 837 S CB 0.956 64.182 63.200 0.043 0.000 0.908 837 S HN 0.160 nan 8.310 nan 0.000 0.493 838 Q N 1.909 121.729 119.800 0.034 0.000 2.096 838 Q HA -0.111 4.239 4.340 0.016 0.000 0.204 838 Q C 1.858 177.952 176.000 0.155 0.000 0.982 838 Q CA 2.107 57.958 55.803 0.081 0.000 0.850 838 Q CB -0.775 27.978 28.738 0.025 0.000 0.901 838 Q HN 0.469 nan 8.270 nan 0.000 0.422 839 T N 0.097 114.705 114.554 0.091 0.000 2.708 839 T HA -0.196 4.164 4.350 0.016 0.000 0.266 839 T C 1.576 176.326 174.700 0.083 0.000 1.037 839 T CA 1.516 63.662 62.100 0.077 0.000 1.146 839 T CB -0.324 68.571 68.868 0.043 0.000 0.865 839 T HN 0.317 nan 8.240 nan 0.000 0.435 840 Q N 0.407 120.257 119.800 0.084 0.000 2.119 840 Q HA -0.027 4.322 4.340 0.016 0.000 0.201 840 Q C 1.854 177.917 176.000 0.104 0.000 0.972 840 Q CA 1.352 57.199 55.803 0.072 0.000 0.847 840 Q CB -0.697 28.075 28.738 0.056 0.000 0.903 840 Q HN 0.585 nan 8.270 nan 0.000 0.433 841 F N 0.933 120.891 119.950 0.013 0.000 2.095 841 F HA -0.169 4.368 4.527 0.016 0.000 0.298 841 F C 1.718 177.547 175.800 0.048 0.000 1.104 841 F CA 2.066 60.085 58.000 0.031 0.000 1.232 841 F CB -0.136 38.875 39.000 0.018 0.000 0.987 841 F HN 0.166 nan 8.300 nan 0.000 0.475 842 E N 0.010 120.222 120.200 0.022 0.000 2.110 842 E HA -0.214 4.146 4.350 0.016 0.000 0.193 842 E C 2.108 178.645 176.600 -0.104 0.000 0.988 842 E CA 1.546 57.893 56.400 -0.089 0.000 0.804 842 E CB -0.211 29.529 29.700 0.067 0.000 0.745 842 E HN 0.600 nan 8.360 nan 0.000 0.458 843 E N 0.459 120.634 120.200 -0.042 0.000 2.077 843 E HA -0.206 4.154 4.350 0.016 0.000 0.193 843 E C 2.066 178.640 176.600 -0.045 0.000 0.989 843 E CA 1.011 57.392 56.400 -0.033 0.000 0.800 843 E CB -0.115 29.579 29.700 -0.009 0.000 0.746 843 E HN 0.252 nan 8.360 nan 0.000 0.452 844 M N 0.794 120.367 119.600 -0.045 0.000 2.086 844 M HA -0.201 4.289 4.480 0.016 0.000 0.261 844 M C 2.443 178.774 176.300 0.052 0.000 1.067 844 M CA 1.498 56.814 55.300 0.028 0.000 1.116 844 M CB 0.042 32.685 32.600 0.071 0.000 1.348 844 M HN -0.105 nan 8.290 nan 0.000 0.407 845 R N -0.412 119.986 120.500 -0.169 0.000 2.073 845 R HA -0.126 4.224 4.340 0.016 0.000 0.234 845 R C 2.024 178.327 176.300 0.005 0.000 1.134 845 R CA 2.176 58.187 56.100 -0.149 0.000 0.952 845 R CB -0.263 29.772 30.300 -0.442 0.000 0.850 845 R HN 0.403 nan 8.270 nan 0.000 0.433 846 S N 0.114 115.796 115.700 -0.030 0.000 2.383 846 S HA -0.116 4.364 4.470 0.016 0.000 0.229 846 S C 1.925 176.528 174.600 0.005 0.000 1.030 846 S CA 1.558 59.764 58.200 0.010 0.000 1.002 846 S CB -0.088 63.105 63.200 -0.011 0.000 0.829 846 S HN 0.375 nan 8.310 nan 0.000 0.467 847 S N 0.436 116.112 115.700 -0.040 0.000 2.368 847 S HA -0.056 4.424 4.470 0.016 0.000 0.224 847 S C 1.574 176.060 174.600 -0.190 0.000 1.029 847 S CA 1.112 59.226 58.200 -0.144 0.000 0.988 847 S CB -0.415 62.636 63.200 -0.249 0.000 0.838 847 S HN 0.565 nan 8.310 nan 0.000 0.462 848 Y N 1.309 121.607 120.300 -0.003 0.000 2.395 848 Y HA 0.149 4.709 4.550 0.017 0.000 0.293 848 Y C 2.030 177.961 175.900 0.051 0.000 1.123 848 Y CA 0.203 58.311 58.100 0.013 0.000 1.227 848 Y CB -0.440 38.021 38.460 0.001 0.000 1.012 848 Y HN 0.193 nan 8.280 nan 0.000 0.552 849 I N -0.329 120.364 120.570 0.206 0.000 2.226 849 I HA -0.321 3.859 4.170 0.016 0.000 0.245 849 I C 2.308 178.520 176.117 0.159 0.000 1.100 849 I CA 1.369 62.810 61.300 0.235 0.000 1.374 849 I CB -0.337 37.840 38.000 0.294 0.000 1.057 849 I HN 0.132 nan 8.210 nan 0.000 0.413 850 R N 0.276 120.815 120.500 0.065 0.000 2.120 850 R HA -0.208 4.142 4.340 0.016 0.000 0.234 850 R C 2.181 178.487 176.300 0.009 0.000 1.123 850 R CA 1.341 57.446 56.100 0.008 0.000 0.975 850 R CB -0.220 30.061 30.300 -0.032 0.000 0.866 850 R HN 0.254 nan 8.270 nan 0.000 0.446 851 E N 0.803 121.007 120.200 0.007 0.000 2.107 851 E HA -0.125 4.235 4.350 0.016 0.000 0.191 851 E C 1.698 178.334 176.600 0.059 0.000 0.982 851 E CA 0.500 56.904 56.400 0.006 0.000 0.809 851 E CB -0.078 29.601 29.700 -0.035 0.000 0.756 851 E HN 0.090 nan 8.360 nan 0.000 0.459 852 L N 0.364 121.649 121.223 0.103 0.000 2.083 852 L HA -0.078 4.272 4.340 0.016 0.000 0.209 852 L C 1.938 178.886 176.870 0.130 0.000 1.083 852 L CA 1.570 56.477 54.840 0.113 0.000 0.752 852 L CB -0.354 41.778 42.059 0.121 0.000 0.899 852 L HN 0.228 nan 8.230 nan 0.000 0.433 853 I N -0.653 119.996 120.570 0.132 0.000 2.226 853 I HA -0.313 3.867 4.170 0.016 0.000 0.245 853 I C 2.397 178.540 176.117 0.043 0.000 1.100 853 I CA 1.345 62.693 61.300 0.080 0.000 1.374 853 I CB -0.382 37.599 38.000 -0.032 0.000 1.057 853 I HN 0.271 nan 8.210 nan 0.000 0.413 854 K N 0.965 121.382 120.400 0.029 0.000 2.057 854 K HA -0.148 4.182 4.320 0.016 0.000 0.207 854 K C 2.303 178.922 176.600 0.032 0.000 1.049 854 K CA 1.510 57.808 56.287 0.019 0.000 0.931 854 K CB -0.313 32.191 32.500 0.007 0.000 0.714 854 K HN 0.299 nan 8.250 nan 0.000 0.440 855 A N 1.666 124.513 122.820 0.044 0.000 1.883 855 A HA -0.184 4.146 4.320 0.016 0.000 0.217 855 A C 2.157 179.772 177.584 0.051 0.000 1.186 855 A CA 1.467 53.532 52.037 0.046 0.000 0.624 855 A CB -0.662 18.368 19.000 0.050 0.000 0.822 855 A HN 0.194 nan 8.150 nan 0.000 0.444 856 I N -0.397 120.212 120.570 0.065 0.000 2.226 856 I HA -0.187 3.993 4.170 0.016 0.000 0.245 856 I C 2.598 178.747 176.117 0.053 0.000 1.100 856 I CA 1.126 62.469 61.300 0.071 0.000 1.374 856 I CB -0.490 37.575 38.000 0.108 0.000 1.057 856 I HN 0.401 nan 8.210 nan 0.000 0.413 857 G N 0.636 109.461 108.800 0.042 0.000 2.509 857 G HA2 -0.133 3.837 3.960 0.016 0.000 0.218 857 G HA3 -0.133 3.837 3.960 0.016 0.000 0.218 857 G C 1.667 176.581 174.900 0.025 0.000 1.124 857 G CA 0.184 45.301 45.100 0.028 0.000 0.776 857 G HN 0.281 nan 8.290 nan 0.000 0.547 858 L N -1.064 120.175 121.223 0.028 0.000 2.131 858 L HA -0.018 4.332 4.340 0.016 0.000 0.210 858 L C 2.970 179.856 176.870 0.026 0.000 1.092 858 L CA 1.218 56.073 54.840 0.025 0.000 0.759 858 L CB -0.114 41.962 42.059 0.028 0.000 0.903 858 L HN 0.179 nan 8.230 nan 0.000 0.435 859 R N -2.100 118.419 120.500 0.030 0.000 2.320 859 R HA 0.110 4.460 4.340 0.016 0.000 0.193 859 R C 0.183 176.500 176.300 0.029 0.000 0.885 859 R CA -0.288 55.830 56.100 0.029 0.000 1.085 859 R CB 0.394 30.715 30.300 0.034 0.000 1.253 859 R HN 0.066 nan 8.270 nan 0.000 0.636 860 Q N 2.757 122.578 119.800 0.035 0.000 2.324 860 Q HA 0.127 4.477 4.340 0.016 0.000 0.257 860 Q C -0.705 175.312 176.000 0.028 0.000 1.080 860 Q CA 0.490 56.315 55.803 0.035 0.000 0.907 860 Q CB 0.695 29.461 28.738 0.047 0.000 1.274 860 Q HN -0.097 nan 8.270 nan 0.000 0.434 861 K N 0.837 121.250 120.400 0.022 0.000 2.118 861 K HA 0.724 5.053 4.320 0.016 0.000 0.267 861 K C 0.461 177.070 176.600 0.016 0.000 0.991 861 K CA -0.348 55.949 56.287 0.017 0.000 0.916 861 K CB 1.279 33.787 32.500 0.013 0.000 1.041 861 K HN 0.744 nan 8.250 nan 0.000 0.455 862 G N -0.041 108.766 108.800 0.012 0.000 2.785 862 G HA2 -0.190 3.780 3.960 0.016 0.000 0.686 862 G HA3 -0.190 3.780 3.960 0.016 0.000 0.686 862 G C 0.469 175.376 174.900 0.011 0.000 1.155 862 G CA -0.482 44.624 45.100 0.010 0.000 0.760 862 G HN 0.183 nan 8.290 nan 0.000 0.624 863 V N 1.862 121.779 119.914 0.006 0.000 2.427 863 V HA -0.160 3.970 4.120 0.016 0.000 0.248 863 V C 2.957 179.058 176.094 0.012 0.000 1.051 863 V CA 2.162 64.464 62.300 0.004 0.000 1.048 863 V CB -0.713 31.109 31.823 -0.003 0.000 0.666 863 V HN 0.765 nan 8.190 nan 0.000 0.456 864 V N -0.167 119.755 119.914 0.013 0.000 2.244 864 V HA -0.249 3.881 4.120 0.016 0.000 0.244 864 V C 2.698 178.809 176.094 0.028 0.000 1.042 864 V CA 2.436 64.745 62.300 0.016 0.000 1.006 864 V CB -0.754 31.074 31.823 0.009 0.000 0.641 864 V HN 0.606 nan 8.190 nan 0.000 0.446 865 S N -0.339 115.377 115.700 0.028 0.000 2.370 865 S HA -0.215 4.265 4.470 0.016 0.000 0.226 865 S C 2.203 176.837 174.600 0.057 0.000 1.033 865 S CA 2.168 60.391 58.200 0.038 0.000 1.011 865 S CB -0.334 62.884 63.200 0.030 0.000 0.852 865 S HN 0.617 nan 8.310 nan 0.000 0.457 866 S N 1.070 116.801 115.700 0.053 0.000 2.356 866 S HA -0.047 4.433 4.470 0.016 0.000 0.223 866 S C 2.189 176.854 174.600 0.109 0.000 1.032 866 S CA 1.435 59.676 58.200 0.069 0.000 1.005 866 S CB -0.525 62.698 63.200 0.039 0.000 0.867 866 S HN 0.634 nan 8.310 nan 0.000 0.449 867 S N 1.738 117.491 115.700 0.088 0.000 2.368 867 S HA -0.140 4.340 4.470 0.016 0.000 0.225 867 S C 1.996 176.722 174.600 0.209 0.000 1.030 867 S CA 1.006 59.284 58.200 0.130 0.000 0.999 867 S CB -0.355 62.888 63.200 0.072 0.000 0.844 867 S HN 0.514 nan 8.310 nan 0.000 0.459 868 Q N 0.508 120.390 119.800 0.137 0.000 2.124 868 Q HA -0.044 4.306 4.340 0.016 0.000 0.202 868 Q C 2.390 178.500 176.000 0.183 0.000 0.977 868 Q CA 1.063 56.947 55.803 0.135 0.000 0.850 868 Q CB -0.129 28.647 28.738 0.064 0.000 0.901 868 Q HN 0.391 nan 8.270 nan 0.000 0.429 869 R N -0.176 120.418 120.500 0.156 0.000 2.090 869 R HA -0.129 4.221 4.340 0.016 0.000 0.228 869 R C 1.985 178.374 176.300 0.148 0.000 1.110 869 R CA 0.886 57.066 56.100 0.133 0.000 0.973 869 R CB -0.161 30.202 30.300 0.104 0.000 0.869 869 R HN 0.218 nan 8.270 nan 0.000 0.440 870 F N 0.174 120.161 119.950 0.061 0.000 2.134 870 F HA -0.258 4.280 4.527 0.017 0.000 0.299 870 F C 1.912 177.744 175.800 0.053 0.000 1.097 870 F CA 1.676 59.694 58.000 0.030 0.000 1.264 870 F CB -0.557 38.467 39.000 0.039 0.000 1.001 870 F HN 0.072 nan 8.300 nan 0.000 0.479 871 Y N 1.166 121.535 120.300 0.115 0.000 2.128 871 Y HA -0.288 4.271 4.550 0.016 0.000 0.284 871 Y C 2.502 178.351 175.900 -0.084 0.000 1.154 871 Y CA 2.306 60.417 58.100 0.019 0.000 1.149 871 Y CB -0.650 37.821 38.460 0.017 0.000 0.976 871 Y HN 0.214 nan 8.280 nan 0.000 0.505 872 Q N -0.087 119.746 119.800 0.055 0.000 2.050 872 Q HA -0.185 4.165 4.340 0.016 0.000 0.202 872 Q C 2.324 178.244 176.000 -0.133 0.000 0.980 872 Q CA 2.075 57.866 55.803 -0.020 0.000 0.840 872 Q CB -0.272 28.508 28.738 0.069 0.000 0.898 872 Q HN 0.515 nan 8.270 nan 0.000 0.424 873 L N 0.315 121.448 121.223 -0.149 0.000 2.093 873 L HA -0.151 4.199 4.340 0.016 0.000 0.208 873 L C 2.679 179.355 176.870 -0.323 0.000 1.085 873 L CA 1.547 56.284 54.840 -0.172 0.000 0.755 873 L CB -0.861 41.108 42.059 -0.150 0.000 0.904 873 L HN 0.431 nan 8.230 nan 0.000 0.435 874 T N -3.145 111.073 114.554 -0.561 0.000 2.942 874 T HA -0.145 4.215 4.350 0.016 0.000 0.265 874 T C 1.858 176.377 174.700 -0.302 0.000 1.062 874 T CA 0.738 62.384 62.100 -0.757 0.000 1.139 874 T CB -0.076 67.960 68.868 -1.387 0.000 0.883 874 T HN -0.027 nan 8.240 nan 0.000 0.468 875 K N 1.311 121.559 120.400 -0.254 0.000 2.097 875 K HA 0.146 4.476 4.320 0.016 0.000 0.206 875 K C 2.137 178.676 176.600 -0.101 0.000 1.049 875 K CA 0.920 57.092 56.287 -0.192 0.000 0.933 875 K CB -0.963 31.215 32.500 -0.537 0.000 0.717 875 K HN 0.457 nan 8.250 nan 0.000 0.442 876 L N 0.192 121.351 121.223 -0.106 0.000 2.012 876 L HA -0.192 4.158 4.340 0.016 0.000 0.210 876 L C 1.986 178.833 176.870 -0.038 0.000 1.073 876 L CA 1.398 56.218 54.840 -0.032 0.000 0.748 876 L CB -0.218 41.865 42.059 0.039 0.000 0.891 876 L HN 0.226 nan 8.230 nan 0.000 0.431 877 L N -0.449 120.724 121.223 -0.084 0.000 2.012 877 L HA -0.271 4.079 4.340 0.016 0.000 0.210 877 L C 2.269 179.082 176.870 -0.095 0.000 1.073 877 L CA 1.477 56.245 54.840 -0.121 0.000 0.748 877 L CB -0.864 41.133 42.059 -0.104 0.000 0.891 877 L HN 0.308 nan 8.230 nan 0.000 0.431 878 D N 0.224 120.643 120.400 0.032 0.000 2.104 878 D HA -0.193 4.457 4.640 0.016 0.000 0.194 878 D C 1.884 178.229 176.300 0.076 0.000 0.994 878 D CA 1.382 55.457 54.000 0.124 0.000 0.830 878 D CB -0.420 40.481 40.800 0.170 0.000 0.959 878 D HN 0.393 nan 8.370 nan 0.000 0.452 879 N N -0.191 118.519 118.700 0.018 0.000 2.381 879 N HA -0.044 4.706 4.740 0.016 0.000 0.182 879 N C 1.716 177.209 175.510 -0.028 0.000 1.025 879 N CA 0.026 53.080 53.050 0.006 0.000 0.888 879 N CB 0.061 38.544 38.487 -0.007 0.000 0.965 879 N HN 0.151 nan 8.380 nan 0.000 0.438 880 L N 0.438 121.605 121.223 -0.093 0.000 2.201 880 L HA -0.171 4.179 4.340 0.016 0.000 0.212 880 L C 2.088 178.869 176.870 -0.148 0.000 1.105 880 L CA 0.788 55.544 54.840 -0.141 0.000 0.775 880 L CB -0.530 41.406 42.059 -0.205 0.000 0.913 880 L HN 0.361 nan 8.230 nan 0.000 0.440 881 H N 0.075 119.109 119.070 -0.061 0.000 2.319 881 H HA -0.193 4.373 4.556 0.016 0.000 0.297 881 H C 1.829 177.114 175.328 -0.071 0.000 1.097 881 H CA 1.779 57.786 56.048 -0.067 0.000 1.285 881 H CB -0.139 29.597 29.762 -0.043 0.000 1.368 881 H HN 0.347 nan 8.280 nan 0.000 0.495 882 D N 0.525 120.972 120.400 0.079 0.000 2.144 882 D HA -0.095 4.554 4.640 0.016 0.000 0.200 882 D C 2.504 178.794 176.300 -0.017 0.000 0.978 882 D CA 0.282 54.297 54.000 0.025 0.000 0.833 882 D CB -0.384 40.430 40.800 0.023 0.000 0.961 882 D HN 0.244 nan 8.370 nan 0.000 0.470 883 L N 0.386 121.585 121.223 -0.040 0.000 2.017 883 L HA -0.150 4.200 4.340 0.016 0.000 0.208 883 L C 2.204 179.008 176.870 -0.110 0.000 1.073 883 L CA 0.947 55.747 54.840 -0.066 0.000 0.745 883 L CB -0.050 41.966 42.059 -0.072 0.000 0.894 883 L HN -0.136 nan 8.230 nan 0.000 0.432 884 V N 0.056 119.873 119.914 -0.163 0.000 2.626 884 V HA -0.288 3.842 4.120 0.016 0.000 0.252 884 V C 2.523 178.382 176.094 -0.391 0.000 1.067 884 V CA 1.879 63.988 62.300 -0.319 0.000 1.081 884 V CB -0.588 31.003 31.823 -0.388 0.000 0.686 884 V HN 0.468 nan 8.190 nan 0.000 0.468 885 K N -0.036 120.257 120.400 -0.178 0.000 2.063 885 K HA -0.264 4.066 4.320 0.016 0.000 0.208 885 K C 2.235 178.834 176.600 -0.001 0.000 1.048 885 K CA 1.843 58.103 56.287 -0.045 0.000 0.928 885 K CB -0.110 32.398 32.500 0.014 0.000 0.713 885 K HN 0.567 nan 8.250 nan 0.000 0.442 886 Q N -0.025 119.765 119.800 -0.016 0.000 2.084 886 Q HA -0.172 4.178 4.340 0.016 0.000 0.202 886 Q C 2.081 178.121 176.000 0.067 0.000 0.978 886 Q CA 1.193 57.016 55.803 0.033 0.000 0.844 886 Q CB -0.060 28.685 28.738 0.012 0.000 0.898 886 Q HN 0.191 nan 8.270 nan 0.000 0.426 887 L N -0.286 120.927 121.223 -0.016 0.000 2.056 887 L HA -0.157 4.193 4.340 0.016 0.000 0.207 887 L C 2.014 178.962 176.870 0.129 0.000 1.078 887 L CA 1.832 56.682 54.840 0.018 0.000 0.749 887 L CB -0.891 41.108 42.059 -0.099 0.000 0.901 887 L HN 0.280 nan 8.230 nan 0.000 0.433 888 H N -1.710 117.371 119.070 0.019 0.000 2.319 888 H HA -0.225 4.340 4.556 0.016 0.000 0.299 888 H C 2.107 177.486 175.328 0.085 0.000 1.092 888 H CA 1.247 57.305 56.048 0.017 0.000 1.302 888 H CB 0.042 29.783 29.762 -0.036 0.000 1.373 888 H HN 0.161 nan 8.280 nan 0.000 0.497 889 L N 0.157 121.514 121.223 0.224 0.000 2.017 889 L HA -0.206 4.144 4.340 0.016 0.000 0.208 889 L C 2.160 179.148 176.870 0.197 0.000 1.073 889 L CA 1.549 56.490 54.840 0.169 0.000 0.745 889 L CB -0.822 41.316 42.059 0.133 0.000 0.894 889 L HN 0.217 nan 8.230 nan 0.000 0.432 890 Y N -0.804 119.572 120.300 0.126 0.000 2.181 890 Y HA -0.325 4.233 4.550 0.013 0.000 0.288 890 Y C 2.832 178.851 175.900 0.199 0.000 1.146 890 Y CA 1.990 60.180 58.100 0.150 0.000 1.164 890 Y CB -0.727 37.823 38.460 0.150 0.000 0.982 890 Y HN 0.470 nan 8.280 nan 0.000 0.515 891 C N -0.414 119.147 119.300 0.436 0.000 2.436 891 C HA -0.174 4.296 4.460 0.016 0.000 0.277 891 C C 2.703 177.864 174.990 0.285 0.000 1.241 891 C CA 1.343 60.619 59.018 0.430 0.000 1.721 891 C CB -1.599 26.398 27.740 0.428 0.000 2.043 891 C HN 0.673 nan 8.230 nan 0.000 0.472 892 L N 1.806 123.137 121.223 0.181 0.000 2.046 892 L HA -0.103 4.247 4.340 0.016 0.000 0.208 892 L C 2.122 179.062 176.870 0.116 0.000 1.077 892 L CA 2.224 57.130 54.840 0.110 0.000 0.747 892 L CB -1.326 40.770 42.059 0.063 0.000 0.896 892 L HN 0.474 nan 8.230 nan 0.000 0.432 893 N N -1.705 117.037 118.700 0.070 0.000 2.036 893 N HA -0.217 4.533 4.740 0.016 0.000 0.195 893 N C 1.491 177.008 175.510 0.012 0.000 1.037 893 N CA 2.015 55.070 53.050 0.008 0.000 0.855 893 N CB -0.210 38.233 38.487 -0.074 0.000 1.033 893 N HN 0.383 nan 8.380 nan 0.000 0.423 894 T N 0.432 115.011 114.554 0.040 0.000 2.777 894 T HA -0.129 4.231 4.350 0.016 0.000 0.266 894 T C 1.518 176.337 174.700 0.199 0.000 1.040 894 T CA 0.744 62.928 62.100 0.140 0.000 1.141 894 T CB -0.443 68.601 68.868 0.293 0.000 0.868 894 T HN 0.194 nan 8.240 nan 0.000 0.444 895 F N 1.680 121.549 119.950 -0.135 0.000 2.069 895 F HA -0.080 4.456 4.527 0.016 0.000 0.298 895 F C 1.958 177.602 175.800 -0.259 0.000 1.113 895 F CA 1.105 58.756 58.000 -0.581 0.000 1.214 895 F CB -0.484 38.140 39.000 -0.627 0.000 0.978 895 F HN 0.047 nan 8.300 nan 0.000 0.474 896 I N -0.125 120.421 120.570 -0.041 0.000 2.454 896 I HA -0.277 3.903 4.170 0.016 0.000 0.254 896 I C 1.644 177.699 176.117 -0.103 0.000 1.156 896 I CA 1.374 62.624 61.300 -0.085 0.000 1.433 896 I CB -0.401 37.608 38.000 0.016 0.000 1.082 896 I HN 0.272 nan 8.210 nan 0.000 0.432 897 Q N -0.425 119.338 119.800 -0.061 0.000 2.246 897 Q HA 0.032 4.382 4.340 0.016 0.000 0.202 897 Q C 2.062 178.045 176.000 -0.029 0.000 0.883 897 Q CA 0.485 56.264 55.803 -0.040 0.000 0.952 897 Q CB 0.270 28.997 28.738 -0.019 0.000 1.078 897 Q HN 0.546 nan 8.270 nan 0.000 0.493 898 S N 1.185 116.852 115.700 -0.056 0.000 2.365 898 S HA -0.255 4.225 4.470 0.016 0.000 0.225 898 S C 1.857 176.460 174.600 0.005 0.000 1.039 898 S CA 0.972 59.191 58.200 0.031 0.000 1.033 898 S CB -0.206 62.999 63.200 0.009 0.000 0.887 898 S HN 0.378 nan 8.310 nan 0.000 0.447 899 R N 1.628 122.102 120.500 -0.044 0.000 2.092 899 R HA 0.132 4.482 4.340 0.016 0.000 0.231 899 R C 2.779 179.067 176.300 -0.021 0.000 1.119 899 R CA 1.140 57.221 56.100 -0.033 0.000 0.970 899 R CB -0.799 29.471 30.300 -0.049 0.000 0.864 899 R HN 0.603 nan 8.270 nan 0.000 0.440 900 A N 1.247 124.054 122.820 -0.022 0.000 1.969 900 A HA -0.064 4.266 4.320 0.016 0.000 0.218 900 A C 2.030 179.610 177.584 -0.007 0.000 1.169 900 A CA 1.034 53.063 52.037 -0.015 0.000 0.635 900 A CB -0.276 18.714 19.000 -0.016 0.000 0.810 900 A HN 0.176 nan 8.150 nan 0.000 0.445 901 L N -0.720 120.503 121.223 -0.000 0.000 2.558 901 L HA 0.072 4.421 4.340 0.016 0.000 0.225 901 L C 0.548 177.418 176.870 -0.001 0.000 1.128 901 L CA 0.298 55.141 54.840 0.003 0.000 0.868 901 L CB -0.118 41.951 42.059 0.017 0.000 1.006 901 L HN 0.270 nan 8.230 nan 0.000 0.454 902 S N 0.127 115.827 115.700 -0.001 0.000 3.631 902 S HA -0.118 4.362 4.470 0.016 0.000 0.366 902 S C -0.015 174.581 174.600 -0.006 0.000 0.993 902 S CA 0.102 58.299 58.200 -0.005 0.000 1.167 902 S CB -1.486 61.707 63.200 -0.012 0.000 0.909 902 S HN 0.167 nan 8.310 nan 0.000 0.478 903 V N 1.104 121.029 119.914 0.017 0.000 2.417 903 V HA 0.480 4.610 4.120 0.016 0.000 0.291 903 V C 0.279 176.395 176.094 0.037 0.000 1.024 903 V CA -0.657 61.644 62.300 0.002 0.000 0.861 903 V CB 1.936 33.781 31.823 0.036 0.000 0.985 903 V HN 0.435 nan 8.190 nan 0.000 0.436 904 E N 3.328 123.498 120.200 -0.050 0.000 2.227 904 E HA 0.515 4.875 4.350 0.016 0.000 0.282 904 E C -1.512 175.033 176.600 -0.091 0.000 1.015 904 E CA -0.178 56.219 56.400 -0.006 0.000 0.823 904 E CB 0.879 30.562 29.700 -0.028 0.000 1.081 904 E HN 0.445 nan 8.360 nan 0.000 0.396 905 F N 5.551 125.526 119.950 0.042 0.000 2.427 905 F HA 0.394 4.930 4.527 0.015 0.000 0.348 905 F C -1.847 173.999 175.800 0.076 0.000 1.125 905 F CA -2.108 55.953 58.000 0.101 0.000 0.989 905 F CB 1.483 40.619 39.000 0.227 0.000 1.165 905 F HN 0.424 nan 8.300 nan 0.000 0.442 906 P HA 0.075 nan 4.420 nan 0.000 0.271 906 P C 0.629 178.004 177.300 0.125 0.000 1.244 906 P CA -0.148 63.017 63.100 0.107 0.000 0.793 906 P CB 0.881 32.612 31.700 0.051 0.000 0.984 907 E N 0.130 120.376 120.200 0.077 0.000 2.047 907 E HA -0.114 4.246 4.350 0.016 0.000 0.191 907 E C 1.817 178.438 176.600 0.036 0.000 0.987 907 E CA 1.627 58.066 56.400 0.065 0.000 0.799 907 E CB -0.456 29.270 29.700 0.043 0.000 0.752 907 E HN 0.489 nan 8.360 nan 0.000 0.449 908 M N -0.029 119.575 119.600 0.006 0.000 2.132 908 M HA -0.068 4.422 4.480 0.016 0.000 0.263 908 M C 2.528 178.765 176.300 -0.105 0.000 1.065 908 M CA 1.189 56.465 55.300 -0.041 0.000 1.122 908 M CB -0.325 32.250 32.600 -0.042 0.000 1.365 908 M HN 0.065 nan 8.290 nan 0.000 0.411 909 M N 0.205 119.751 119.600 -0.090 0.000 2.086 909 M HA -0.179 4.311 4.480 0.016 0.000 0.261 909 M C 2.113 178.351 176.300 -0.102 0.000 1.067 909 M CA 1.743 56.944 55.300 -0.164 0.000 1.116 909 M CB -0.005 32.587 32.600 -0.014 0.000 1.348 909 M HN 0.103 nan 8.290 nan 0.000 0.407 910 S N 0.273 116.011 115.700 0.063 0.000 2.383 910 S HA -0.192 4.288 4.470 0.016 0.000 0.229 910 S C 1.688 176.246 174.600 -0.070 0.000 1.030 910 S CA 1.720 59.974 58.200 0.091 0.000 1.002 910 S CB -0.415 62.974 63.200 0.314 0.000 0.829 910 S HN 0.560 nan 8.310 nan 0.000 0.467 911 E N 1.590 121.763 120.200 -0.046 0.000 2.072 911 E HA -0.111 4.248 4.350 0.016 0.000 0.191 911 E C 2.054 178.595 176.600 -0.098 0.000 0.985 911 E CA 1.497 57.865 56.400 -0.054 0.000 0.801 911 E CB -0.433 29.248 29.700 -0.031 0.000 0.750 911 E HN 0.407 nan 8.360 nan 0.000 0.452 912 V N -0.783 119.034 119.914 -0.161 0.000 2.427 912 V HA -0.174 3.956 4.120 0.016 0.000 0.248 912 V C 2.350 178.419 176.094 -0.042 0.000 1.051 912 V CA 1.743 63.960 62.300 -0.139 0.000 1.048 912 V CB -0.693 30.884 31.823 -0.410 0.000 0.666 912 V HN 0.220 nan 8.190 nan 0.000 0.456 913 I N 1.319 121.791 120.570 -0.163 0.000 2.202 913 I HA -0.114 4.066 4.170 0.016 0.000 0.242 913 I C 2.960 178.901 176.117 -0.293 0.000 1.091 913 I CA 1.683 62.845 61.300 -0.231 0.000 1.368 913 I CB -0.676 36.948 38.000 -0.627 0.000 1.058 913 I HN 0.348 nan 8.210 nan 0.000 0.410 914 A N 0.622 123.247 122.820 -0.324 0.000 1.933 914 A HA -0.125 4.205 4.320 0.016 0.000 0.218 914 A C 2.496 180.043 177.584 -0.062 0.000 1.175 914 A CA 1.770 53.712 52.037 -0.159 0.000 0.628 914 A CB -0.775 18.193 19.000 -0.052 0.000 0.814 914 A HN 0.436 nan 8.150 nan 0.000 0.444 915 A N -2.047 120.749 122.820 -0.040 0.000 1.930 915 A HA -0.070 4.260 4.320 0.016 0.000 0.217 915 A C 2.017 179.621 177.584 0.033 0.000 1.175 915 A CA 1.679 53.719 52.037 0.005 0.000 0.627 915 A CB -0.115 18.894 19.000 0.015 0.000 0.815 915 A HN 0.478 nan 8.150 nan 0.000 0.443 916 Q N -2.578 117.249 119.800 0.045 0.000 2.063 916 Q HA 0.210 4.560 4.340 0.016 0.000 0.234 916 Q C 1.413 177.410 176.000 -0.005 0.000 0.748 916 Q CA -0.128 55.720 55.803 0.075 0.000 0.915 916 Q CB 0.028 28.889 28.738 0.206 0.000 1.188 916 Q HN 0.436 nan 8.270 nan 0.000 0.456 917 L N 1.986 123.182 121.223 -0.045 0.000 2.017 917 L HA -0.074 4.276 4.340 0.016 0.000 0.208 917 L C -0.821 175.980 176.870 -0.115 0.000 1.073 917 L CA 2.141 56.900 54.840 -0.135 0.000 0.745 917 L CB -1.247 40.745 42.059 -0.112 0.000 0.894 917 L HN 0.093 nan 8.230 nan 0.000 0.432 918 P HA -0.217 nan 4.420 nan 0.000 0.215 918 P C 1.530 178.803 177.300 -0.046 0.000 1.153 918 P CA 1.452 64.528 63.100 -0.041 0.000 0.853 918 P CB -0.002 31.686 31.700 -0.020 0.000 0.788 919 K N -0.239 120.135 120.400 -0.044 0.000 2.057 919 K HA -0.106 4.224 4.320 0.016 0.000 0.207 919 K C 2.028 178.574 176.600 -0.090 0.000 1.049 919 K CA 1.209 57.470 56.287 -0.044 0.000 0.931 919 K CB -0.523 31.970 32.500 -0.012 0.000 0.714 919 K HN 0.046 nan 8.250 nan 0.000 0.440 920 I N 1.109 121.597 120.570 -0.138 0.000 2.179 920 I HA -0.301 3.879 4.170 0.016 0.000 0.242 920 I C 2.256 178.302 176.117 -0.119 0.000 1.088 920 I CA 1.061 62.240 61.300 -0.202 0.000 1.357 920 I CB -0.185 37.625 38.000 -0.316 0.000 1.051 920 I HN 0.195 nan 8.210 nan 0.000 0.409 921 L N 0.536 121.704 121.223 -0.092 0.000 2.083 921 L HA -0.199 4.151 4.340 0.016 0.000 0.209 921 L C 2.660 179.516 176.870 -0.024 0.000 1.083 921 L CA 1.267 56.093 54.840 -0.024 0.000 0.752 921 L CB -0.601 41.454 42.059 -0.006 0.000 0.899 921 L HN 0.258 nan 8.230 nan 0.000 0.433 922 A N -0.365 122.434 122.820 -0.036 0.000 2.216 922 A HA 0.064 4.394 4.320 0.016 0.000 0.214 922 A C 1.705 179.265 177.584 -0.040 0.000 1.160 922 A CA 0.949 52.968 52.037 -0.031 0.000 0.725 922 A CB -0.734 18.250 19.000 -0.028 0.000 0.784 922 A HN 0.592 nan 8.150 nan 0.000 0.472 923 G N -1.724 107.041 108.800 -0.058 0.000 2.160 923 G HA2 -0.221 3.749 3.960 0.016 0.000 0.244 923 G HA3 -0.221 3.749 3.960 0.016 0.000 0.244 923 G C 0.269 175.120 174.900 -0.081 0.000 1.022 923 G CA 0.429 45.486 45.100 -0.072 0.000 0.741 923 G HN 0.298 nan 8.290 nan 0.000 0.508 924 M N 0.479 120.028 119.600 -0.086 0.000 3.057 924 M HA 0.416 4.905 4.480 0.016 0.000 0.246 924 M C 0.744 176.985 176.300 -0.099 0.000 1.289 924 M CA -0.177 55.079 55.300 -0.072 0.000 1.161 924 M CB -1.073 31.499 32.600 -0.047 0.000 1.302 924 M HN 0.781 nan 8.290 nan 0.000 0.483 925 V N -2.417 117.409 119.914 -0.145 0.000 3.181 925 V HA 0.619 4.749 4.120 0.016 0.000 0.308 925 V C -0.680 175.326 176.094 -0.147 0.000 1.214 925 V CA -1.259 60.927 62.300 -0.190 0.000 1.053 925 V CB 3.007 34.555 31.823 -0.458 0.000 1.069 925 V HN 0.275 nan 8.190 nan 0.000 0.441 926 K N 2.761 123.092 120.400 -0.116 0.000 2.354 926 K HA 0.521 4.851 4.320 0.016 0.000 0.257 926 K C -2.715 173.809 176.600 -0.127 0.000 1.062 926 K CA -2.028 54.197 56.287 -0.104 0.000 0.971 926 K CB 1.493 33.955 32.500 -0.062 0.000 1.305 926 K HN 0.631 nan 8.250 nan 0.000 0.449 927 P HA 0.054 nan 4.420 nan 0.000 0.271 927 P C -0.525 176.629 177.300 -0.243 0.000 1.220 927 P CA -0.047 62.828 63.100 -0.374 0.000 0.768 927 P CB 0.718 31.907 31.700 -0.852 0.000 0.848 928 L N 4.014 125.199 121.223 -0.063 0.000 2.326 928 L HA 0.408 4.758 4.340 0.016 0.000 0.278 928 L C 0.475 177.319 176.870 -0.043 0.000 1.092 928 L CA -0.569 54.240 54.840 -0.051 0.000 0.810 928 L CB 0.323 42.367 42.059 -0.024 0.000 1.153 928 L HN 0.216 nan 8.230 nan 0.000 0.439 929 L N 2.284 123.424 121.223 -0.138 0.000 2.365 929 L HA 0.338 4.688 4.340 0.016 0.000 0.273 929 L C 0.095 176.803 176.870 -0.270 0.000 1.000 929 L CA -0.457 54.322 54.840 -0.102 0.000 0.819 929 L CB 2.151 44.197 42.059 -0.022 0.000 1.284 929 L HN 0.477 nan 8.230 nan 0.000 0.418 930 F N 0.067 119.894 119.950 -0.205 0.000 2.367 930 F HA 0.048 4.584 4.527 0.016 0.000 0.298 930 F C 0.989 176.425 175.800 -0.607 0.000 1.094 930 F CA 0.493 58.222 58.000 -0.451 0.000 1.409 930 F CB 0.140 38.707 39.000 -0.722 0.000 1.064 930 F HN 0.401 nan 8.300 nan 0.000 0.528 931 H N -0.578 118.595 119.070 0.171 0.000 2.637 931 H HA 0.496 5.062 4.556 0.016 0.000 0.363 931 H C 0.369 175.754 175.328 0.095 0.000 1.131 931 H CA -0.682 55.448 56.048 0.138 0.000 1.183 931 H CB 0.832 30.662 29.762 0.114 0.000 1.637 931 H HN -0.053 nan 8.280 nan 0.000 0.531 932 K N 0.927 121.453 120.400 0.210 0.000 2.400 932 K HA 0.685 5.015 4.320 0.016 0.000 0.253 932 K C 0.548 177.212 176.600 0.106 0.000 1.076 932 K CA 0.522 56.883 56.287 0.122 0.000 0.887 932 K CB -0.135 32.429 32.500 0.106 0.000 1.168 932 K HN 1.024 nan 8.250 nan 0.000 0.505 933 K N 0.000 120.445 120.400 0.074 0.000 2.780 933 K HA 0.000 4.330 4.320 0.016 0.000 0.191 933 K CA 0.000 nan 56.287 nan 0.000 0.838 933 K CB 0.000 nan 32.500 nan 0.000 1.064 933 K HN 0.000 nan 8.250 nan 0.000 0.543