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_A 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 0.000 176.878 176.870 0.013 0.000 1.165 683 L CA 0.000 54.847 54.840 0.012 0.000 0.813 683 L CB 0.000 42.065 42.059 0.010 0.000 0.961 684 I N 1.389 121.969 120.570 0.016 0.000 2.441 684 I HA 0.427 4.594 4.170 -0.004 0.000 0.287 684 I C -1.964 174.162 176.117 0.016 0.000 1.049 684 I CA -1.764 59.548 61.300 0.019 0.000 1.381 684 I CB 0.056 38.072 38.000 0.026 0.000 1.409 684 I HN 0.549 nan 8.210 nan 0.000 0.523 685 P HA 0.124 nan 4.420 nan 0.000 0.269 685 P C -1.836 175.470 177.300 0.009 0.000 1.209 685 P CA -0.969 62.135 63.100 0.006 0.000 0.776 685 P CB -0.042 31.659 31.700 0.001 0.000 0.876 686 P HA -0.168 nan 4.420 nan 0.000 0.216 686 P C 1.384 178.691 177.300 0.012 0.000 1.150 686 P CA 0.990 64.094 63.100 0.007 0.000 0.837 686 P CB 0.028 31.727 31.700 -0.001 0.000 0.786 687 L N -0.374 120.849 121.223 -0.000 0.000 2.093 687 L HA -0.079 4.259 4.340 -0.004 0.000 0.208 687 L C 2.488 179.388 176.870 0.050 0.000 1.085 687 L CA 1.521 56.366 54.840 0.008 0.000 0.755 687 L CB -1.217 40.814 42.059 -0.047 0.000 0.904 687 L HN -0.187 nan 8.230 nan 0.000 0.435 688 I N -0.546 120.050 120.570 0.044 0.000 2.252 688 I HA -0.274 3.894 4.170 -0.004 0.000 0.245 688 I C 2.246 178.399 176.117 0.059 0.000 1.102 688 I CA 1.049 62.384 61.300 0.059 0.000 1.385 688 I CB -0.547 37.480 38.000 0.045 0.000 1.064 688 I HN 0.370 nan 8.210 nan 0.000 0.414 689 N N 1.189 119.917 118.700 0.047 0.000 2.104 689 N HA -0.193 4.545 4.740 -0.004 0.000 0.190 689 N C 1.986 177.530 175.510 0.057 0.000 1.024 689 N CA 1.333 54.412 53.050 0.047 0.000 0.853 689 N CB -0.258 38.250 38.487 0.035 0.000 1.008 689 N HN 0.322 nan 8.380 nan 0.000 0.424 690 L N 0.930 122.187 121.223 0.056 0.000 2.012 690 L HA -0.136 4.201 4.340 -0.004 0.000 0.210 690 L C 2.221 179.145 176.870 0.090 0.000 1.073 690 L CA 1.035 55.913 54.840 0.063 0.000 0.748 690 L CB -0.280 41.810 42.059 0.052 0.000 0.891 690 L HN 0.150 nan 8.230 nan 0.000 0.431 691 L N -0.939 120.350 121.223 0.109 0.000 2.042 691 L HA -0.295 4.042 4.340 -0.004 0.000 0.210 691 L C 2.673 179.633 176.870 0.150 0.000 1.076 691 L CA 1.710 56.641 54.840 0.151 0.000 0.749 691 L CB -0.462 41.690 42.059 0.153 0.000 0.893 691 L HN 0.374 nan 8.230 nan 0.000 0.432 692 M N -0.346 119.319 119.600 0.108 0.000 2.073 692 M HA -0.230 4.248 4.480 -0.004 0.000 0.258 692 M C 2.605 178.970 176.300 0.108 0.000 1.070 692 M CA 2.376 57.735 55.300 0.100 0.000 1.103 692 M CB -0.541 32.106 32.600 0.078 0.000 1.321 692 M HN 0.403 nan 8.290 nan 0.000 0.405 693 S N 0.868 116.627 115.700 0.098 0.000 2.419 693 S HA -0.112 4.356 4.470 -0.004 0.000 0.233 693 S C 1.567 176.236 174.600 0.115 0.000 1.016 693 S CA 1.181 59.436 58.200 0.092 0.000 0.974 693 S CB -1.005 62.239 63.200 0.073 0.000 0.786 693 S HN 0.713 nan 8.310 nan 0.000 0.492 694 I N -1.924 118.737 120.570 0.152 0.000 3.883 694 I HA 0.352 4.520 4.170 -0.004 0.000 0.326 694 I C -0.058 176.242 176.117 0.306 0.000 1.283 694 I CA -0.460 60.962 61.300 0.203 0.000 1.161 694 I CB -0.114 37.989 38.000 0.173 0.000 1.012 694 I HN -0.073 nan 8.210 nan 0.000 0.421 695 E N 3.771 124.104 120.200 0.223 0.000 2.452 695 E HA 0.154 4.502 4.350 -0.004 0.000 0.261 695 E C -1.951 174.722 176.600 0.122 0.000 0.987 695 E CA -1.202 55.283 56.400 0.142 0.000 0.926 695 E CB 0.159 29.921 29.700 0.105 0.000 0.934 695 E HN 0.220 nan 8.360 nan 0.000 0.452 696 P HA 0.028 nan 4.420 nan 0.000 0.269 696 P C -0.418 176.934 177.300 0.086 0.000 1.215 696 P CA 0.034 63.185 63.100 0.085 0.000 0.780 696 P CB 0.538 32.268 31.700 0.049 0.000 0.898 697 D N -0.445 120.010 120.400 0.092 0.000 2.369 697 D HA 0.063 4.701 4.640 -0.004 0.000 0.241 697 D C -0.058 176.289 176.300 0.079 0.000 1.271 697 D CA -0.101 53.953 54.000 0.090 0.000 0.942 697 D CB 0.369 41.227 40.800 0.097 0.000 1.129 697 D HN 0.043 nan 8.370 nan 0.000 0.476 698 V N 1.550 121.502 119.914 0.063 0.000 2.644 698 V HA 0.045 4.163 4.120 -0.004 0.000 0.305 698 V C -0.331 175.757 176.094 -0.010 0.000 1.053 698 V CA 0.561 62.858 62.300 -0.005 0.000 1.186 698 V CB -0.216 31.565 31.823 -0.070 0.000 0.895 698 V HN 0.292 nan 8.190 nan 0.000 0.490 699 I N 7.589 128.126 120.570 -0.056 0.000 2.436 699 I HA 0.410 4.577 4.170 -0.004 0.000 0.289 699 I C -0.932 175.136 176.117 -0.081 0.000 1.010 699 I CA -0.554 60.756 61.300 0.017 0.000 1.098 699 I CB 1.682 39.724 38.000 0.069 0.000 1.266 699 I HN 0.556 nan 8.210 nan 0.000 0.434 700 Y N 3.336 123.668 120.300 0.053 0.000 2.335 700 Y HA 0.395 4.940 4.550 -0.008 0.000 0.323 700 Y C 1.191 177.114 175.900 0.038 0.000 1.224 700 Y CA -0.339 57.784 58.100 0.038 0.000 1.241 700 Y CB 1.579 40.055 38.460 0.027 0.000 1.235 700 Y HN 0.655 nan 8.280 nan 0.000 0.492 701 A N 1.656 124.583 122.820 0.178 0.000 2.021 701 A HA 0.256 4.573 4.320 -0.004 0.000 0.216 701 A C 1.848 179.505 177.584 0.120 0.000 1.163 701 A CA 0.890 52.997 52.037 0.117 0.000 0.676 701 A CB -1.056 17.991 19.000 0.078 0.000 0.818 701 A HN 1.447 nan 8.150 nan 0.000 0.453 702 G N -1.220 107.666 108.800 0.145 0.000 2.160 702 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.251 702 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.251 702 G C 0.093 175.035 174.900 0.071 0.000 1.008 702 G CA 0.604 45.754 45.100 0.082 0.000 0.724 702 G HN 1.017 nan 8.290 nan 0.000 0.514 703 H N 0.668 119.746 119.070 0.014 0.000 2.764 703 H HA 0.453 5.005 4.556 -0.007 0.000 0.341 703 H C 0.107 175.430 175.328 -0.007 0.000 1.072 703 H CA 0.327 56.371 56.048 -0.006 0.000 1.444 703 H CB 0.956 30.709 29.762 -0.015 0.000 1.458 703 H HN 0.112 nan 8.280 nan 0.000 0.572 704 D N 3.364 123.472 120.400 -0.487 0.000 2.393 704 D HA 0.009 4.647 4.640 -0.004 0.000 0.232 704 D C 0.006 176.174 176.300 -0.219 0.000 1.192 704 D CA -0.122 53.711 54.000 -0.278 0.000 0.882 704 D CB 0.096 40.750 40.800 -0.243 0.000 1.038 704 D HN 0.560 nan 8.370 nan 0.000 0.499 705 N N 1.740 120.444 118.700 0.007 0.000 2.461 705 N HA -0.075 4.663 4.740 -0.004 0.000 0.188 705 N C 1.327 176.854 175.510 0.029 0.000 1.134 705 N CA 0.391 53.499 53.050 0.097 0.000 0.878 705 N CB 0.393 38.946 38.487 0.110 0.000 0.972 705 N HN 0.534 nan 8.380 nan 0.000 0.456 706 T N -2.644 111.903 114.554 -0.012 0.000 3.088 706 T HA 0.131 4.478 4.350 -0.004 0.000 0.259 706 T C 0.758 175.448 174.700 -0.017 0.000 1.122 706 T CA 0.473 62.565 62.100 -0.014 0.000 1.095 706 T CB 0.374 69.228 68.868 -0.023 0.000 0.930 706 T HN -0.046 nan 8.240 nan 0.000 0.508 707 K N 1.944 122.328 120.400 -0.027 0.000 2.203 707 K HA 0.572 4.889 4.320 -0.004 0.000 0.251 707 K C -2.886 173.717 176.600 0.005 0.000 0.944 707 K CA -2.414 53.860 56.287 -0.022 0.000 0.829 707 K CB 1.273 33.745 32.500 -0.047 0.000 1.125 707 K HN 0.042 nan 8.250 nan 0.000 0.430 708 P HA 0.068 nan 4.420 nan 0.000 0.271 708 P C -1.020 176.301 177.300 0.036 0.000 1.218 708 P CA -0.362 62.748 63.100 0.017 0.000 0.780 708 P CB 0.407 32.109 31.700 0.003 0.000 0.901 709 D N 0.635 121.062 120.400 0.046 0.000 2.472 709 D HA 0.190 4.828 4.640 -0.004 0.000 0.237 709 D C 0.500 176.824 176.300 0.040 0.000 1.141 709 D CA 0.798 54.834 54.000 0.060 0.000 0.875 709 D CB 0.188 40.997 40.800 0.015 0.000 1.192 709 D HN 0.406 nan 8.370 nan 0.000 0.450 710 T N -2.579 112.011 114.554 0.060 0.000 2.901 710 T HA 0.325 4.673 4.350 -0.004 0.000 0.293 710 T C 1.071 175.822 174.700 0.085 0.000 1.084 710 T CA -0.645 61.486 62.100 0.053 0.000 1.008 710 T CB 1.684 70.576 68.868 0.040 0.000 1.170 710 T HN 0.098 nan 8.240 nan 0.000 0.509 711 S N 1.048 116.804 115.700 0.094 0.000 2.372 711 S HA -0.206 4.262 4.470 -0.004 0.000 0.227 711 S C 2.133 176.808 174.600 0.124 0.000 1.044 711 S CA 2.684 60.974 58.200 0.149 0.000 1.050 711 S CB -1.107 62.175 63.200 0.135 0.000 0.901 711 S HN 0.961 nan 8.310 nan 0.000 0.447 712 S N 1.259 117.004 115.700 0.076 0.000 2.368 712 S HA -0.094 4.374 4.470 -0.004 0.000 0.224 712 S C 2.219 176.839 174.600 0.035 0.000 1.029 712 S CA 1.477 59.704 58.200 0.044 0.000 0.988 712 S CB -1.124 62.092 63.200 0.026 0.000 0.838 712 S HN 0.797 nan 8.310 nan 0.000 0.462 713 S N 2.638 118.369 115.700 0.053 0.000 2.355 713 S HA 0.028 4.496 4.470 -0.004 0.000 0.222 713 S C 1.977 176.652 174.600 0.125 0.000 1.031 713 S CA 1.013 59.252 58.200 0.064 0.000 0.993 713 S CB -1.012 62.224 63.200 0.061 0.000 0.859 713 S HN 0.486 nan 8.310 nan 0.000 0.453 714 L N 0.721 122.030 121.223 0.143 0.000 2.017 714 L HA -0.034 4.303 4.340 -0.004 0.000 0.208 714 L C 2.771 179.645 176.870 0.007 0.000 1.073 714 L CA 1.360 56.260 54.840 0.100 0.000 0.745 714 L CB -0.572 41.585 42.059 0.164 0.000 0.894 714 L HN 0.337 nan 8.230 nan 0.000 0.432 715 L N -1.003 120.222 121.223 0.003 0.000 2.046 715 L HA -0.212 4.126 4.340 -0.004 0.000 0.208 715 L C 2.588 179.356 176.870 -0.170 0.000 1.077 715 L CA 1.482 56.252 54.840 -0.116 0.000 0.747 715 L CB -0.758 41.258 42.059 -0.072 0.000 0.896 715 L HN 0.291 nan 8.230 nan 0.000 0.432 716 T N -1.243 113.243 114.554 -0.114 0.000 2.777 716 T HA -0.155 4.193 4.350 -0.004 0.000 0.266 716 T C 2.165 176.809 174.700 -0.093 0.000 1.040 716 T CA 1.598 63.619 62.100 -0.132 0.000 1.141 716 T CB -0.071 68.752 68.868 -0.075 0.000 0.868 716 T HN 0.228 nan 8.240 nan 0.000 0.444 717 S N 1.148 116.838 115.700 -0.016 0.000 2.368 717 S HA 0.028 4.496 4.470 -0.004 0.000 0.225 717 S C 2.010 176.570 174.600 -0.067 0.000 1.030 717 S CA 0.821 59.036 58.200 0.025 0.000 0.999 717 S CB -0.451 62.882 63.200 0.221 0.000 0.844 717 S HN 0.341 nan 8.310 nan 0.000 0.459 718 L N 1.514 122.648 121.223 -0.150 0.000 2.083 718 L HA -0.150 4.187 4.340 -0.004 0.000 0.209 718 L C 2.116 178.906 176.870 -0.133 0.000 1.083 718 L CA 0.933 55.650 54.840 -0.206 0.000 0.752 718 L CB -0.583 41.288 42.059 -0.315 0.000 0.899 718 L HN 0.260 nan 8.230 nan 0.000 0.433 719 N N -0.398 118.194 118.700 -0.181 0.000 2.188 719 N HA -0.218 4.519 4.740 -0.004 0.000 0.184 719 N C 1.759 177.209 175.510 -0.100 0.000 1.018 719 N CA 1.001 53.934 53.050 -0.195 0.000 0.858 719 N CB -0.208 38.014 38.487 -0.442 0.000 0.989 719 N HN 0.396 nan 8.380 nan 0.000 0.426 720 Q N 0.226 119.979 119.800 -0.078 0.000 2.050 720 Q HA -0.091 4.247 4.340 -0.004 0.000 0.202 720 Q C 1.971 177.970 176.000 -0.000 0.000 0.980 720 Q CA 1.023 56.809 55.803 -0.029 0.000 0.840 720 Q CB -0.139 28.591 28.738 -0.013 0.000 0.898 720 Q HN 0.226 nan 8.270 nan 0.000 0.424 721 L N 0.370 121.596 121.223 0.004 0.000 2.046 721 L HA -0.016 4.322 4.340 -0.004 0.000 0.208 721 L C 2.118 179.017 176.870 0.048 0.000 1.077 721 L CA 2.396 57.258 54.840 0.038 0.000 0.747 721 L CB -1.048 41.035 42.059 0.039 0.000 0.896 721 L HN 0.313 nan 8.230 nan 0.000 0.432 722 G N -1.107 107.712 108.800 0.032 0.000 2.440 722 G HA2 -0.370 3.588 3.960 -0.004 0.000 0.218 722 G HA3 -0.370 3.588 3.960 -0.004 0.000 0.218 722 G C 1.466 176.362 174.900 -0.007 0.000 1.154 722 G CA 0.959 46.083 45.100 0.040 0.000 0.767 722 G HN 0.486 nan 8.290 nan 0.000 0.552 723 E N 0.663 120.850 120.200 -0.021 0.000 2.038 723 E HA -0.110 4.238 4.350 -0.004 0.000 0.195 723 E C 2.625 179.228 176.600 0.004 0.000 1.000 723 E CA 1.211 57.595 56.400 -0.026 0.000 0.803 723 E CB -0.248 29.445 29.700 -0.011 0.000 0.750 723 E HN 0.443 nan 8.360 nan 0.000 0.448 724 R N -0.179 120.338 120.500 0.028 0.000 2.083 724 R HA -0.140 4.198 4.340 -0.004 0.000 0.237 724 R C 2.681 179.018 176.300 0.061 0.000 1.137 724 R CA 1.873 58.003 56.100 0.050 0.000 0.951 724 R CB -0.308 30.032 30.300 0.066 0.000 0.851 724 R HN 0.350 nan 8.270 nan 0.000 0.434 725 Q N 0.190 120.030 119.800 0.067 0.000 2.170 725 Q HA -0.151 4.187 4.340 -0.004 0.000 0.203 725 Q C 2.087 178.134 176.000 0.078 0.000 0.976 725 Q CA 0.928 56.781 55.803 0.082 0.000 0.858 725 Q CB -0.081 28.724 28.738 0.111 0.000 0.907 725 Q HN 0.179 nan 8.270 nan 0.000 0.433 726 L N 0.608 121.859 121.223 0.047 0.000 2.017 726 L HA -0.159 4.178 4.340 -0.004 0.000 0.208 726 L C 1.914 178.818 176.870 0.056 0.000 1.073 726 L CA 1.570 56.428 54.840 0.031 0.000 0.745 726 L CB -0.422 41.589 42.059 -0.080 0.000 0.894 726 L HN 0.192 nan 8.230 nan 0.000 0.432 727 L N -1.343 119.909 121.223 0.048 0.000 2.079 727 L HA -0.221 4.117 4.340 -0.004 0.000 0.210 727 L C 2.698 179.623 176.870 0.092 0.000 1.081 727 L CA 1.496 56.374 54.840 0.063 0.000 0.752 727 L CB -0.830 41.260 42.059 0.053 0.000 0.896 727 L HN 0.360 nan 8.230 nan 0.000 0.433 728 S N -0.384 115.373 115.700 0.095 0.000 2.368 728 S HA -0.137 4.331 4.470 -0.004 0.000 0.224 728 S C 1.993 176.689 174.600 0.160 0.000 1.029 728 S CA 1.209 59.477 58.200 0.114 0.000 0.988 728 S CB -0.115 63.137 63.200 0.088 0.000 0.838 728 S HN 0.177 nan 8.310 nan 0.000 0.462 729 V N 1.564 121.567 119.914 0.149 0.000 2.332 729 V HA -0.135 3.982 4.120 -0.004 0.000 0.248 729 V C 2.475 178.742 176.094 0.289 0.000 1.055 729 V CA 1.823 64.263 62.300 0.234 0.000 1.038 729 V CB -0.737 31.198 31.823 0.187 0.000 0.651 729 V HN 0.419 nan 8.190 nan 0.000 0.450 730 V N 0.082 120.109 119.914 0.188 0.000 2.295 730 V HA -0.278 3.840 4.120 -0.004 0.000 0.246 730 V C 2.485 178.670 176.094 0.152 0.000 1.049 730 V CA 2.367 64.762 62.300 0.158 0.000 1.024 730 V CB -0.681 31.213 31.823 0.119 0.000 0.648 730 V HN 0.547 nan 8.190 nan 0.000 0.447 731 K N -0.241 120.253 120.400 0.156 0.000 2.026 731 K HA -0.255 4.063 4.320 -0.004 0.000 0.208 731 K C 1.868 178.569 176.600 0.168 0.000 1.048 731 K CA 2.059 58.431 56.287 0.141 0.000 0.929 731 K CB -0.784 31.796 32.500 0.132 0.000 0.713 731 K HN 0.529 nan 8.250 nan 0.000 0.439 732 W N 1.456 122.764 121.300 0.013 0.000 2.321 732 W HA -0.277 4.375 4.660 -0.014 0.000 0.306 732 W C 2.157 178.650 176.519 -0.045 0.000 1.217 732 W CA 3.030 60.368 57.345 -0.011 0.000 1.257 732 W CB -0.889 28.557 29.460 -0.023 0.000 1.145 732 W HN 0.263 nan 8.180 nan 0.000 0.509 733 S N 0.184 115.784 115.700 -0.166 0.000 2.399 733 S HA -0.220 4.247 4.470 -0.004 0.000 0.231 733 S C 1.735 176.236 174.600 -0.165 0.000 1.022 733 S CA 1.545 59.447 58.200 -0.495 0.000 0.983 733 S CB -0.651 62.326 63.200 -0.371 0.000 0.803 733 S HN 0.453 nan 8.310 nan 0.000 0.480 734 K N 0.965 121.358 120.400 -0.012 0.000 2.283 734 K HA 0.123 4.441 4.320 -0.004 0.000 0.202 734 K C 1.750 178.345 176.600 -0.009 0.000 1.048 734 K CA 1.251 57.563 56.287 0.042 0.000 0.948 734 K CB -0.132 32.401 32.500 0.056 0.000 0.742 734 K HN 0.372 nan 8.250 nan 0.000 0.458 735 S N 0.507 116.159 115.700 -0.080 0.000 2.524 735 S HA 0.076 4.543 4.470 -0.004 0.000 0.215 735 S C 0.098 174.610 174.600 -0.147 0.000 0.986 735 S CA -0.416 57.739 58.200 -0.076 0.000 0.911 735 S CB 0.182 63.363 63.200 -0.032 0.000 0.805 735 S HN 0.110 nan 8.310 nan 0.000 0.501 736 L N 4.367 125.408 121.223 -0.303 0.000 2.456 736 L HA 0.335 4.672 4.340 -0.004 0.000 0.277 736 L C -2.800 174.021 176.870 -0.082 0.000 1.124 736 L CA -2.161 52.458 54.840 -0.368 0.000 0.880 736 L CB -0.184 41.381 42.059 -0.822 0.000 1.192 736 L HN -0.151 nan 8.230 nan 0.000 0.463 737 P HA 0.205 nan 4.420 nan 0.000 0.261 737 P C 0.686 178.081 177.300 0.157 0.000 1.183 737 P CA 1.014 64.165 63.100 0.085 0.000 0.761 737 P CB 0.670 32.419 31.700 0.080 0.000 0.785 738 G N 2.656 111.522 108.800 0.110 0.000 2.308 738 G HA2 -0.370 3.587 3.960 -0.004 0.000 0.221 738 G HA3 -0.370 3.587 3.960 -0.004 0.000 0.221 738 G C 0.892 175.873 174.900 0.136 0.000 1.032 738 G CA 0.143 45.317 45.100 0.122 0.000 0.623 738 G HN 0.472 nan 8.290 nan 0.000 0.506 739 F N 3.056 122.994 119.950 -0.021 0.000 2.113 739 F HA 0.057 4.578 4.527 -0.010 0.000 0.297 739 F C 2.854 178.639 175.800 -0.025 0.000 1.103 739 F CA 2.156 60.133 58.000 -0.038 0.000 1.248 739 F CB -0.222 38.702 39.000 -0.127 0.000 0.999 739 F HN 0.352 nan 8.300 nan 0.000 0.475 740 R N -0.090 120.431 120.500 0.036 0.000 2.293 740 R HA -0.106 4.232 4.340 -0.004 0.000 0.219 740 R C 1.031 177.273 176.300 -0.096 0.000 1.091 740 R CA 1.620 57.691 56.100 -0.049 0.000 1.004 740 R CB -0.853 29.451 30.300 0.008 0.000 0.865 740 R HN 0.261 nan 8.270 nan 0.000 0.469 741 N N 0.720 119.375 118.700 -0.075 0.000 2.353 741 N HA 0.112 4.849 4.740 -0.004 0.000 0.185 741 N C 0.185 175.650 175.510 -0.074 0.000 1.098 741 N CA 0.184 53.198 53.050 -0.059 0.000 0.872 741 N CB 0.299 38.774 38.487 -0.021 0.000 0.970 741 N HN 0.198 nan 8.380 nan 0.000 0.467 742 L N 1.171 122.313 121.223 -0.136 0.000 2.439 742 L HA 0.072 4.410 4.340 -0.004 0.000 0.269 742 L C 1.270 178.068 176.870 -0.119 0.000 1.179 742 L CA -0.360 54.405 54.840 -0.126 0.000 0.828 742 L CB 0.334 42.253 42.059 -0.233 0.000 1.106 742 L HN 0.219 nan 8.230 nan 0.000 0.467 743 H N 1.823 120.814 119.070 -0.131 0.000 3.092 743 H HA -0.112 4.441 4.556 -0.005 0.000 0.332 743 H C 0.828 176.067 175.328 -0.149 0.000 1.029 743 H CA 0.329 56.308 56.048 -0.115 0.000 1.376 743 H CB 1.014 30.722 29.762 -0.090 0.000 1.329 743 H HN 0.581 nan 8.280 nan 0.000 0.598 744 I N 3.923 124.317 120.570 -0.293 0.000 2.264 744 I HA -0.261 3.907 4.170 -0.004 0.000 0.248 744 I C 1.577 177.697 176.117 0.005 0.000 1.111 744 I CA 1.416 62.626 61.300 -0.149 0.000 1.382 744 I CB -0.422 37.472 38.000 -0.176 0.000 1.060 744 I HN 0.612 nan 8.210 nan 0.000 0.418 745 D N 0.790 121.330 120.400 0.233 0.000 2.123 745 D HA -0.181 4.456 4.640 -0.004 0.000 0.196 745 D C 1.817 178.116 176.300 -0.003 0.000 0.992 745 D CA 1.523 55.597 54.000 0.123 0.000 0.833 745 D CB -0.395 40.465 40.800 0.101 0.000 0.954 745 D HN 0.412 nan 8.370 nan 0.000 0.455 746 D N 0.532 120.925 120.400 -0.011 0.000 2.117 746 D HA -0.117 4.521 4.640 -0.004 0.000 0.197 746 D C 2.127 178.347 176.300 -0.134 0.000 0.987 746 D CA 0.698 54.631 54.000 -0.112 0.000 0.829 746 D CB -0.279 40.455 40.800 -0.110 0.000 0.961 746 D HN 0.365 nan 8.370 nan 0.000 0.460 747 Q N 0.072 119.751 119.800 -0.200 0.000 2.084 747 Q HA -0.092 4.245 4.340 -0.004 0.000 0.202 747 Q C 2.454 178.508 176.000 0.090 0.000 0.978 747 Q CA 0.823 56.486 55.803 -0.235 0.000 0.844 747 Q CB -0.026 28.494 28.738 -0.362 0.000 0.898 747 Q HN 0.348 nan 8.270 nan 0.000 0.426 748 I N 0.175 120.757 120.570 0.021 0.000 2.202 748 I HA -0.247 3.921 4.170 -0.004 0.000 0.242 748 I C 2.235 178.348 176.117 -0.007 0.000 1.091 748 I CA 1.131 62.455 61.300 0.040 0.000 1.368 748 I CB -0.340 37.668 38.000 0.014 0.000 1.058 748 I HN 0.192 nan 8.210 nan 0.000 0.410 749 T N 1.402 115.885 114.554 -0.118 0.000 2.684 749 T HA -0.154 4.194 4.350 -0.004 0.000 0.267 749 T C 1.942 176.407 174.700 -0.392 0.000 1.036 749 T CA 1.401 63.291 62.100 -0.351 0.000 1.148 749 T CB -0.367 68.224 68.868 -0.462 0.000 0.863 749 T HN 0.225 nan 8.240 nan 0.000 0.436 750 L N 0.079 121.221 121.223 -0.135 0.000 2.083 750 L HA -0.031 4.307 4.340 -0.004 0.000 0.209 750 L C 2.431 179.412 176.870 0.185 0.000 1.083 750 L CA 1.111 55.986 54.840 0.059 0.000 0.752 750 L CB -0.559 41.662 42.059 0.271 0.000 0.899 750 L HN 0.268 nan 8.230 nan 0.000 0.433 751 I N -0.678 120.030 120.570 0.229 0.000 2.252 751 I HA -0.296 3.872 4.170 -0.004 0.000 0.245 751 I C 2.609 178.933 176.117 0.345 0.000 1.102 751 I CA 1.262 62.722 61.300 0.267 0.000 1.385 751 I CB -0.250 37.899 38.000 0.249 0.000 1.064 751 I HN 0.305 nan 8.210 nan 0.000 0.414 752 Q N -0.369 119.590 119.800 0.266 0.000 2.124 752 Q HA -0.215 4.123 4.340 -0.004 0.000 0.202 752 Q C 2.120 178.401 176.000 0.467 0.000 0.977 752 Q CA 1.509 57.541 55.803 0.382 0.000 0.850 752 Q CB -0.098 28.759 28.738 0.198 0.000 0.901 752 Q HN 0.487 nan 8.270 nan 0.000 0.429 753 Y N -0.210 120.180 120.300 0.150 0.000 2.286 753 Y HA -0.072 4.474 4.550 -0.006 0.000 0.293 753 Y C 2.543 178.455 175.900 0.020 0.000 1.124 753 Y CA 1.154 59.289 58.100 0.057 0.000 1.178 753 Y CB -0.397 38.093 38.460 0.049 0.000 1.010 753 Y HN 0.159 nan 8.280 nan 0.000 0.536 754 S N -0.662 115.179 115.700 0.235 0.000 2.524 754 S HA -0.039 4.429 4.470 -0.004 0.000 0.215 754 S C 1.696 176.341 174.600 0.076 0.000 0.986 754 S CA -0.247 58.028 58.200 0.125 0.000 0.911 754 S CB -1.042 62.253 63.200 0.158 0.000 0.805 754 S HN 0.606 nan 8.310 nan 0.000 0.501 755 W N 1.121 122.519 121.300 0.163 0.000 2.342 755 W HA -0.085 4.617 4.660 0.070 0.000 0.297 755 W C 1.625 178.216 176.519 0.120 0.000 1.213 755 W CA 0.944 58.367 57.345 0.130 0.000 1.251 755 W CB -0.909 28.628 29.460 0.129 0.000 1.136 755 W HN 0.389 nan 8.180 nan 0.000 0.526 756 M N 3.210 122.458 119.600 -0.587 0.000 2.099 756 M HA -0.186 4.292 4.480 -0.004 0.000 0.262 756 M C 2.690 178.886 176.300 -0.173 0.000 1.067 756 M CA 3.072 58.068 55.300 -0.508 0.000 1.124 756 M CB -0.840 31.220 32.600 -0.901 0.000 1.353 756 M HN 0.103 nan 8.290 nan 0.000 0.410 757 S N 0.051 115.643 115.700 -0.181 0.000 2.359 757 S HA -0.177 4.291 4.470 -0.004 0.000 0.224 757 S C 1.976 176.580 174.600 0.006 0.000 1.035 757 S CA 1.742 59.881 58.200 -0.102 0.000 1.018 757 S CB -1.346 61.771 63.200 -0.138 0.000 0.876 757 S HN 0.617 nan 8.310 nan 0.000 0.448 758 L N 0.280 121.522 121.223 0.032 0.000 2.083 758 L HA -0.028 4.310 4.340 -0.004 0.000 0.209 758 L C 2.963 179.926 176.870 0.156 0.000 1.083 758 L CA 1.492 56.370 54.840 0.064 0.000 0.752 758 L CB -0.579 41.499 42.059 0.032 0.000 0.899 758 L HN 0.345 nan 8.230 nan 0.000 0.433 759 M N -1.312 118.400 119.600 0.187 0.000 2.156 759 M HA -0.164 4.314 4.480 -0.004 0.000 0.264 759 M C 2.393 178.819 176.300 0.210 0.000 1.067 759 M CA 1.249 56.682 55.300 0.221 0.000 1.131 759 M CB -0.278 32.500 32.600 0.298 0.000 1.368 759 M HN 0.100 nan 8.290 nan 0.000 0.416 760 V N -0.180 119.838 119.914 0.174 0.000 2.453 760 V HA -0.233 3.884 4.120 -0.004 0.000 0.247 760 V C 2.077 178.292 176.094 0.203 0.000 1.048 760 V CA 1.638 64.023 62.300 0.142 0.000 1.049 760 V CB -0.395 31.471 31.823 0.071 0.000 0.672 760 V HN 0.344 nan 8.190 nan 0.000 0.457 761 F N 1.625 121.635 119.950 0.100 0.000 2.102 761 F HA 0.024 4.548 4.527 -0.006 0.000 0.298 761 F C 2.225 178.272 175.800 0.411 0.000 1.105 761 F CA 1.776 59.916 58.000 0.234 0.000 1.239 761 F CB -1.019 38.091 39.000 0.184 0.000 0.991 761 F HN 0.213 nan 8.300 nan 0.000 0.474 762 G N 0.339 109.405 108.800 0.443 0.000 2.446 762 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.217 762 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.217 762 G C 1.658 176.713 174.900 0.258 0.000 1.168 762 G CA 1.051 46.375 45.100 0.373 0.000 0.771 762 G HN 0.422 nan 8.290 nan 0.000 0.551 763 L N 1.683 123.010 121.223 0.173 0.000 2.013 763 L HA 0.042 4.380 4.340 -0.004 0.000 0.212 763 L C 2.784 179.666 176.870 0.020 0.000 1.073 763 L CA 2.628 57.498 54.840 0.050 0.000 0.753 763 L CB -1.055 40.974 42.059 -0.051 0.000 0.890 763 L HN 0.172 nan 8.230 nan 0.000 0.432 764 G N -1.098 107.715 108.800 0.021 0.000 2.440 764 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.218 764 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.218 764 G C 1.495 176.506 174.900 0.185 0.000 1.154 764 G CA 0.741 45.798 45.100 -0.071 0.000 0.767 764 G HN 0.659 nan 8.290 nan 0.000 0.552 765 W N 1.481 122.826 121.300 0.076 0.000 2.355 765 W HA -0.053 4.603 4.660 -0.006 0.000 0.309 765 W C 2.678 179.079 176.519 -0.196 0.000 1.206 765 W CA 1.187 58.432 57.345 -0.167 0.000 1.284 765 W CB -0.049 28.884 29.460 -0.877 0.000 1.145 765 W HN 0.177 nan 8.180 nan 0.000 0.502 766 R N 0.150 120.592 120.500 -0.097 0.000 2.096 766 R HA -0.128 4.210 4.340 -0.004 0.000 0.235 766 R C 2.427 178.562 176.300 -0.274 0.000 1.127 766 R CA 1.919 57.896 56.100 -0.205 0.000 0.968 766 R CB -0.659 29.691 30.300 0.083 0.000 0.861 766 R HN 0.053 nan 8.270 nan 0.000 0.440 767 S N 0.313 115.963 115.700 -0.082 0.000 2.368 767 S HA -0.168 4.300 4.470 -0.004 0.000 0.224 767 S C 1.603 176.168 174.600 -0.058 0.000 1.029 767 S CA 1.058 59.252 58.200 -0.010 0.000 0.988 767 S CB -0.424 62.799 63.200 0.039 0.000 0.838 767 S HN 0.362 nan 8.310 nan 0.000 0.462 768 Y N 2.709 122.860 120.300 -0.249 0.000 2.128 768 Y HA -0.112 4.435 4.550 -0.005 0.000 0.284 768 Y C 2.016 177.618 175.900 -0.497 0.000 1.154 768 Y CA 1.428 59.341 58.100 -0.312 0.000 1.149 768 Y CB -0.289 38.001 38.460 -0.284 0.000 0.976 768 Y HN 0.005 nan 8.280 nan 0.000 0.505 769 K N -1.041 118.804 120.400 -0.925 0.000 2.116 769 K HA -0.078 4.240 4.320 -0.004 0.000 0.203 769 K C 1.944 178.031 176.600 -0.855 0.000 1.052 769 K CA 1.359 56.962 56.287 -1.140 0.000 0.952 769 K CB -0.407 31.238 32.500 -1.426 0.000 0.729 769 K HN 0.518 nan 8.250 nan 0.000 0.446 770 H N -0.514 118.226 119.070 -0.550 0.000 2.486 770 H HA 0.059 4.612 4.556 -0.005 0.000 0.287 770 H C 1.381 176.560 175.328 -0.247 0.000 1.010 770 H CA 1.057 56.822 56.048 -0.471 0.000 1.324 770 H CB 0.587 29.814 29.762 -0.892 0.000 1.446 770 H HN -0.023 nan 8.280 nan 0.000 0.537 771 V N -2.347 117.525 119.914 -0.070 0.000 2.909 771 V HA 0.356 4.473 4.120 -0.004 0.000 0.362 771 V C 0.506 176.605 176.094 0.008 0.000 1.356 771 V CA -0.279 62.035 62.300 0.022 0.000 1.195 771 V CB 0.394 32.291 31.823 0.124 0.000 1.256 771 V HN 0.177 nan 8.190 nan 0.000 0.567 772 S N 1.021 116.681 115.700 -0.067 0.000 3.521 772 S HA -0.204 4.263 4.470 -0.004 0.000 0.328 772 S C 1.716 176.359 174.600 0.071 0.000 1.165 772 S CA 1.638 59.819 58.200 -0.032 0.000 0.941 772 S CB -1.615 61.577 63.200 -0.013 0.000 0.951 772 S HN 2.467 nan 8.310 nan 0.000 0.539 773 G N -0.197 108.665 108.800 0.102 0.000 2.184 773 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.264 773 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.264 773 G C 0.336 175.419 174.900 0.305 0.000 0.975 773 G CA 0.637 45.839 45.100 0.170 0.000 0.642 773 G HN 0.576 nan 8.290 nan 0.000 0.536 774 Q N -0.762 119.209 119.800 0.286 0.000 2.247 774 Q HA 0.490 4.827 4.340 -0.004 0.000 0.204 774 Q C 1.110 177.322 176.000 0.352 0.000 0.872 774 Q CA 0.586 56.646 55.803 0.429 0.000 0.951 774 Q CB 0.348 29.229 28.738 0.239 0.000 1.099 774 Q HN 0.744 nan 8.270 nan 0.000 0.501 775 M N -0.035 119.666 119.600 0.168 0.000 2.618 775 M HA 0.423 4.900 4.480 -0.004 0.000 0.281 775 M C -0.963 175.235 176.300 -0.170 0.000 1.267 775 M CA -0.760 54.477 55.300 -0.105 0.000 0.845 775 M CB 2.285 34.868 32.600 -0.028 0.000 1.732 775 M HN -0.156 nan 8.290 nan 0.000 0.461 776 L N 1.782 122.804 121.223 -0.335 0.000 2.261 776 L HA 0.257 4.595 4.340 -0.004 0.000 0.289 776 L C -1.119 175.585 176.870 -0.277 0.000 1.059 776 L CA -0.289 54.328 54.840 -0.372 0.000 0.816 776 L CB 0.145 41.889 42.059 -0.525 0.000 1.191 776 L HN 0.558 nan 8.230 nan 0.000 0.431 777 Y N 3.975 124.095 120.300 -0.300 0.000 2.821 777 Y HA 0.188 4.735 4.550 -0.005 0.000 0.331 777 Y C 0.685 176.486 175.900 -0.166 0.000 1.251 777 Y CA -0.411 57.596 58.100 -0.155 0.000 1.494 777 Y CB -0.052 38.370 38.460 -0.062 0.000 1.493 777 Y HN 0.478 nan 8.280 nan 0.000 0.496 778 F N 2.015 121.940 119.950 -0.041 0.000 2.102 778 F HA 0.046 4.570 4.527 -0.005 0.000 0.298 778 F C 1.496 177.274 175.800 -0.036 0.000 1.105 778 F CA 1.346 59.340 58.000 -0.011 0.000 1.239 778 F CB -0.278 38.693 39.000 -0.048 0.000 0.991 778 F HN 0.400 nan 8.300 nan 0.000 0.474 779 A N -1.796 121.005 122.820 -0.031 0.000 2.581 779 A HA 0.523 4.841 4.320 -0.004 0.000 0.290 779 A C -2.136 175.123 177.584 -0.542 0.000 1.119 779 A CA -0.971 50.962 52.037 -0.173 0.000 0.670 779 A CB 0.222 19.176 19.000 -0.077 0.000 1.280 779 A HN -0.157 nan 8.150 nan 0.000 0.425 780 P HA -0.068 nan 4.420 nan 0.000 0.220 780 P C 0.308 177.475 177.300 -0.222 0.000 1.148 780 P CA 1.767 64.615 63.100 -0.420 0.000 0.803 780 P CB 0.070 31.607 31.700 -0.273 0.000 0.782 781 D N -1.766 118.585 120.400 -0.083 0.000 2.363 781 D HA 0.101 4.738 4.640 -0.004 0.000 0.214 781 D C 0.060 176.342 176.300 -0.030 0.000 1.093 781 D CA -0.147 53.871 54.000 0.029 0.000 0.837 781 D CB -0.216 40.698 40.800 0.190 0.000 0.948 781 D HN 0.090 nan 8.370 nan 0.000 0.507 782 L N 1.007 122.153 121.223 -0.127 0.000 2.514 782 L HA 0.429 4.767 4.340 -0.004 0.000 0.257 782 L C -1.718 175.085 176.870 -0.110 0.000 1.101 782 L CA -0.443 54.315 54.840 -0.136 0.000 0.911 782 L CB 0.942 42.930 42.059 -0.119 0.000 1.162 782 L HN -0.066 nan 8.230 nan 0.000 0.477 783 I N 4.490 124.967 120.570 -0.155 0.000 2.389 783 I HA 0.379 4.546 4.170 -0.004 0.000 0.288 783 I C -0.707 175.363 176.117 -0.078 0.000 0.999 783 I CA -0.575 60.630 61.300 -0.158 0.000 1.129 783 I CB 1.700 39.560 38.000 -0.234 0.000 1.288 783 I HN 0.288 nan 8.210 nan 0.000 0.444 784 L N 6.571 127.773 121.223 -0.034 0.000 2.277 784 L HA 0.353 4.690 4.340 -0.004 0.000 0.284 784 L C -0.072 176.692 176.870 -0.177 0.000 1.028 784 L CA -0.815 53.979 54.840 -0.077 0.000 0.835 784 L CB 0.652 42.711 42.059 -0.001 0.000 1.215 784 L HN 0.652 nan 8.230 nan 0.000 0.425 785 N N 1.340 119.947 118.700 -0.156 0.000 2.317 785 N HA -0.042 4.696 4.740 -0.004 0.000 0.245 785 N C 0.681 176.044 175.510 -0.246 0.000 1.294 785 N CA -0.394 52.547 53.050 -0.181 0.000 0.924 785 N CB 0.742 39.176 38.487 -0.089 0.000 1.186 785 N HN 0.526 nan 8.380 nan 0.000 0.495 786 E N -1.127 118.931 120.200 -0.237 0.000 2.077 786 E HA -0.313 4.035 4.350 -0.004 0.000 0.193 786 E C 1.410 177.923 176.600 -0.146 0.000 0.989 786 E CA 1.014 57.289 56.400 -0.208 0.000 0.800 786 E CB 0.027 29.740 29.700 0.021 0.000 0.746 786 E HN 0.651 nan 8.360 nan 0.000 0.452 787 Q N 0.981 120.710 119.800 -0.119 0.000 2.096 787 Q HA -0.184 4.154 4.340 -0.004 0.000 0.204 787 Q C 2.013 177.913 176.000 -0.167 0.000 0.982 787 Q CA 1.807 57.528 55.803 -0.136 0.000 0.850 787 Q CB -0.177 28.507 28.738 -0.090 0.000 0.901 787 Q HN 0.137 nan 8.270 nan 0.000 0.422 788 R N -1.014 119.394 120.500 -0.152 0.000 2.092 788 R HA -0.050 4.288 4.340 -0.004 0.000 0.231 788 R C 2.217 178.395 176.300 -0.203 0.000 1.119 788 R CA 1.428 57.435 56.100 -0.156 0.000 0.970 788 R CB -0.116 30.106 30.300 -0.130 0.000 0.864 788 R HN 0.357 nan 8.270 nan 0.000 0.440 789 M N 0.372 119.852 119.600 -0.201 0.000 2.065 789 M HA -0.223 4.254 4.480 -0.004 0.000 0.259 789 M C 2.168 178.338 176.300 -0.216 0.000 1.069 789 M CA 1.929 57.129 55.300 -0.167 0.000 1.110 789 M CB -0.251 32.327 32.600 -0.038 0.000 1.328 789 M HN 0.048 nan 8.290 nan 0.000 0.405 790 K N 0.177 120.321 120.400 -0.427 0.000 2.063 790 K HA -0.182 4.136 4.320 -0.004 0.000 0.208 790 K C 1.720 178.085 176.600 -0.391 0.000 1.048 790 K CA 1.479 57.312 56.287 -0.758 0.000 0.928 790 K CB -0.184 31.888 32.500 -0.712 0.000 0.713 790 K HN 0.448 nan 8.250 nan 0.000 0.442 791 E N 0.798 120.834 120.200 -0.273 0.000 2.358 791 E HA -0.055 4.292 4.350 -0.004 0.000 0.195 791 E C 0.838 177.334 176.600 -0.174 0.000 1.010 791 E CA 0.109 56.398 56.400 -0.185 0.000 0.856 791 E CB 0.249 29.863 29.700 -0.143 0.000 0.795 791 E HN 0.249 nan 8.360 nan 0.000 0.504 792 S N 0.260 115.805 115.700 -0.258 0.000 2.633 792 S HA 0.044 4.511 4.470 -0.004 0.000 0.257 792 S C 1.112 175.587 174.600 -0.208 0.000 1.265 792 S CA -0.071 57.929 58.200 -0.333 0.000 0.980 792 S CB 1.280 63.995 63.200 -0.808 0.000 1.017 792 S HN 0.081 nan 8.310 nan 0.000 0.577 793 S N -0.651 114.984 115.700 -0.108 0.000 2.572 793 S HA 0.291 4.758 4.470 -0.004 0.000 0.228 793 S C -0.089 174.686 174.600 0.291 0.000 0.963 793 S CA -0.769 57.504 58.200 0.122 0.000 0.939 793 S CB -0.983 62.346 63.200 0.214 0.000 0.804 793 S HN 0.944 nan 8.310 nan 0.000 0.480 794 F N -1.300 118.725 119.950 0.124 0.000 2.541 794 F HA 0.532 5.059 4.527 0.001 0.000 0.368 794 F C 0.457 176.324 175.800 0.112 0.000 1.530 794 F CA -1.739 56.326 58.000 0.109 0.000 1.102 794 F CB -0.594 38.415 39.000 0.015 0.000 1.382 794 F HN -0.000 nan 8.300 nan 0.000 0.541 795 Y N 2.131 122.386 120.300 -0.074 0.000 2.181 795 Y HA -0.178 4.370 4.550 -0.005 0.000 0.288 795 Y C 2.480 178.400 175.900 0.035 0.000 1.146 795 Y CA 1.919 59.978 58.100 -0.069 0.000 1.164 795 Y CB -0.450 37.979 38.460 -0.051 0.000 0.982 795 Y HN 0.421 nan 8.280 nan 0.000 0.515 796 S N -0.357 115.336 115.700 -0.012 0.000 2.383 796 S HA -0.198 4.269 4.470 -0.004 0.000 0.227 796 S C 2.040 176.619 174.600 -0.035 0.000 1.026 796 S CA 1.231 59.373 58.200 -0.097 0.000 0.981 796 S CB -1.155 62.049 63.200 0.006 0.000 0.818 796 S HN 0.408 nan 8.310 nan 0.000 0.472 797 L N 1.577 122.824 121.223 0.040 0.000 2.046 797 L HA -0.030 4.308 4.340 -0.004 0.000 0.208 797 L C 2.598 179.509 176.870 0.068 0.000 1.077 797 L CA 1.497 56.337 54.840 0.001 0.000 0.747 797 L CB -0.924 41.024 42.059 -0.184 0.000 0.896 797 L HN 0.453 nan 8.230 nan 0.000 0.432 798 C N -0.810 118.575 119.300 0.142 0.000 2.413 798 C HA -0.177 4.281 4.460 -0.004 0.000 0.276 798 C C 2.706 177.751 174.990 0.091 0.000 1.236 798 C CA 0.928 60.025 59.018 0.132 0.000 1.735 798 C CB -1.106 26.690 27.740 0.092 0.000 2.031 798 C HN 0.552 nan 8.230 nan 0.000 0.474 799 L N 0.173 121.399 121.223 0.005 0.000 2.046 799 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 799 L C 2.704 179.615 176.870 0.068 0.000 1.077 799 L CA 1.754 56.632 54.840 0.065 0.000 0.747 799 L CB -1.166 40.794 42.059 -0.166 0.000 0.896 799 L HN 0.367 nan 8.230 nan 0.000 0.432 800 T N -0.296 114.267 114.554 0.015 0.000 2.684 800 T HA -0.221 4.126 4.350 -0.004 0.000 0.267 800 T C 1.935 176.651 174.700 0.026 0.000 1.036 800 T CA 1.563 63.668 62.100 0.007 0.000 1.148 800 T CB -0.180 68.685 68.868 -0.005 0.000 0.863 800 T HN 0.237 nan 8.240 nan 0.000 0.436 801 M N -0.732 118.901 119.600 0.054 0.000 2.175 801 M HA -0.055 4.423 4.480 -0.004 0.000 0.264 801 M C 2.150 178.501 176.300 0.084 0.000 1.063 801 M CA 1.280 56.610 55.300 0.049 0.000 1.119 801 M CB -0.311 32.328 32.600 0.065 0.000 1.377 801 M HN 0.335 nan 8.290 nan 0.000 0.415 802 W N 1.906 123.149 121.300 -0.095 0.000 2.421 802 W HA -0.145 4.513 4.660 -0.003 0.000 0.270 802 W C 2.039 178.477 176.519 -0.134 0.000 1.233 802 W CA 1.152 58.431 57.345 -0.110 0.000 1.226 802 W CB -0.599 28.816 29.460 -0.075 0.000 1.121 802 W HN 0.325 nan 8.180 nan 0.000 0.579 803 Q N -0.544 119.253 119.800 -0.005 0.000 2.112 803 Q HA -0.257 4.080 4.340 -0.004 0.000 0.206 803 Q C 1.997 177.877 176.000 -0.200 0.000 0.987 803 Q CA 1.871 57.594 55.803 -0.134 0.000 0.858 803 Q CB -0.448 28.232 28.738 -0.097 0.000 0.905 803 Q HN 0.170 nan 8.270 nan 0.000 0.420 804 I N 0.875 121.317 120.570 -0.214 0.000 2.142 804 I HA -0.181 3.987 4.170 -0.004 0.000 0.240 804 I C -0.689 175.018 176.117 -0.682 0.000 1.078 804 I CA 1.270 62.313 61.300 -0.428 0.000 1.343 804 I CB -2.473 35.294 38.000 -0.387 0.000 1.046 804 I HN 0.141 nan 8.210 nan 0.000 0.405 805 P HA -0.145 nan 4.420 nan 0.000 0.218 805 P C 1.523 178.673 177.300 -0.250 0.000 1.149 805 P CA 1.282 64.189 63.100 -0.323 0.000 0.817 805 P CB -0.145 31.534 31.700 -0.035 0.000 0.785 806 Q N 0.199 119.842 119.800 -0.262 0.000 2.170 806 Q HA -0.179 4.159 4.340 -0.004 0.000 0.203 806 Q C 2.145 178.017 176.000 -0.214 0.000 0.976 806 Q CA 1.391 57.038 55.803 -0.260 0.000 0.858 806 Q CB -0.568 27.956 28.738 -0.357 0.000 0.907 806 Q HN 0.374 nan 8.270 nan 0.000 0.433 807 E N 0.062 120.123 120.200 -0.232 0.000 2.107 807 E HA -0.108 4.240 4.350 -0.004 0.000 0.191 807 E C 1.545 178.111 176.600 -0.056 0.000 0.982 807 E CA 0.617 56.930 56.400 -0.145 0.000 0.809 807 E CB -0.080 29.538 29.700 -0.138 0.000 0.756 807 E HN 0.125 nan 8.360 nan 0.000 0.459 808 F N 0.170 119.923 119.950 -0.328 0.000 2.161 808 F HA -0.156 4.368 4.527 -0.006 0.000 0.300 808 F C 2.288 177.600 175.800 -0.813 0.000 1.089 808 F CA 0.728 58.366 58.000 -0.604 0.000 1.282 808 F CB -1.126 37.358 39.000 -0.859 0.000 1.010 808 F HN -0.004 nan 8.300 nan 0.000 0.485 809 V N 0.077 119.748 119.914 -0.405 0.000 2.261 809 V HA -0.310 3.807 4.120 -0.004 0.000 0.246 809 V C 2.494 178.532 176.094 -0.094 0.000 1.047 809 V CA 2.149 64.338 62.300 -0.186 0.000 1.015 809 V CB -0.699 31.091 31.823 -0.055 0.000 0.642 809 V HN 0.231 nan 8.190 nan 0.000 0.446 810 K N -0.079 120.266 120.400 -0.092 0.000 2.020 810 K HA -0.183 4.135 4.320 -0.004 0.000 0.212 810 K C 1.940 178.522 176.600 -0.030 0.000 1.050 810 K CA 1.877 58.132 56.287 -0.054 0.000 0.929 810 K CB -0.249 32.216 32.500 -0.057 0.000 0.714 810 K HN 0.393 nan 8.250 nan 0.000 0.443 811 L N 0.809 122.015 121.223 -0.029 0.000 2.554 811 L HA 0.019 4.356 4.340 -0.004 0.000 0.226 811 L C 0.008 176.877 176.870 -0.001 0.000 1.137 811 L CA -0.054 54.785 54.840 -0.002 0.000 0.863 811 L CB 0.059 42.133 42.059 0.024 0.000 0.985 811 L HN 0.303 nan 8.230 nan 0.000 0.451 812 Q N 0.629 120.415 119.800 -0.024 0.000 2.437 812 Q HA -0.169 4.169 4.340 -0.004 0.000 0.354 812 Q C -0.421 175.622 176.000 0.071 0.000 1.402 812 Q CA 0.417 56.255 55.803 0.058 0.000 1.020 812 Q CB -1.816 26.974 28.738 0.086 0.000 1.220 812 Q HN 0.152 nan 8.270 nan 0.000 0.368 813 V N 1.749 121.658 119.914 -0.009 0.000 2.585 813 V HA 0.081 4.198 4.120 -0.004 0.000 0.296 813 V C 1.265 177.498 176.094 0.232 0.000 1.035 813 V CA 0.651 62.967 62.300 0.026 0.000 1.084 813 V CB 1.208 32.896 31.823 -0.225 0.000 0.953 813 V HN 0.629 nan 8.190 nan 0.000 0.483 814 S N 3.641 119.440 115.700 0.166 0.000 2.617 814 S HA 0.175 4.643 4.470 -0.004 0.000 0.269 814 S C 0.897 175.619 174.600 0.203 0.000 1.292 814 S CA -0.252 58.069 58.200 0.202 0.000 1.010 814 S CB 1.241 64.505 63.200 0.108 0.000 0.944 814 S HN 0.752 nan 8.310 nan 0.000 0.536 815 Q N 0.371 120.317 119.800 0.242 0.000 2.135 815 Q HA -0.198 4.139 4.340 -0.004 0.000 0.204 815 Q C 1.472 177.458 176.000 -0.023 0.000 0.981 815 Q CA 1.949 57.777 55.803 0.041 0.000 0.856 815 Q CB -0.201 28.645 28.738 0.179 0.000 0.902 815 Q HN 0.878 nan 8.270 nan 0.000 0.425 816 E N 0.536 120.755 120.200 0.031 0.000 2.072 816 E HA -0.179 4.169 4.350 -0.004 0.000 0.191 816 E C 1.759 178.361 176.600 0.004 0.000 0.985 816 E CA 1.502 57.915 56.400 0.023 0.000 0.801 816 E CB 0.020 29.743 29.700 0.037 0.000 0.750 816 E HN 0.430 nan 8.360 nan 0.000 0.452 817 E N -0.211 119.994 120.200 0.008 0.000 2.047 817 E HA -0.169 4.178 4.350 -0.004 0.000 0.191 817 E C 1.810 178.390 176.600 -0.034 0.000 0.987 817 E CA 0.887 57.287 56.400 0.000 0.000 0.799 817 E CB -0.242 29.468 29.700 0.016 0.000 0.752 817 E HN 0.213 nan 8.360 nan 0.000 0.449 818 F N 1.732 121.511 119.950 -0.285 0.000 2.065 818 F HA -0.258 4.265 4.527 -0.006 0.000 0.298 818 F C 1.879 177.540 175.800 -0.231 0.000 1.112 818 F CA 1.533 59.275 58.000 -0.430 0.000 1.212 818 F CB -0.307 37.937 39.000 -1.261 0.000 0.975 818 F HN -0.077 nan 8.300 nan 0.000 0.476 819 L N -0.630 120.365 121.223 -0.380 0.000 2.042 819 L HA -0.311 4.027 4.340 -0.004 0.000 0.210 819 L C 2.659 179.410 176.870 -0.198 0.000 1.076 819 L CA 1.512 56.153 54.840 -0.331 0.000 0.749 819 L CB -1.121 40.891 42.059 -0.078 0.000 0.893 819 L HN 0.332 nan 8.230 nan 0.000 0.432 820 C N -0.602 118.643 119.300 -0.092 0.000 2.453 820 C HA -0.142 4.315 4.460 -0.004 0.000 0.277 820 C C 2.874 177.813 174.990 -0.085 0.000 1.262 820 C CA 0.609 59.623 59.018 -0.008 0.000 1.718 820 C CB -0.622 27.149 27.740 0.053 0.000 2.031 820 C HN 0.485 nan 8.230 nan 0.000 0.480 821 M N 0.688 120.210 119.600 -0.129 0.000 2.149 821 M HA -0.199 4.279 4.480 -0.004 0.000 0.261 821 M C 2.277 178.360 176.300 -0.361 0.000 1.064 821 M CA 1.713 56.898 55.300 -0.191 0.000 1.102 821 M CB -0.516 32.052 32.600 -0.053 0.000 1.369 821 M HN 0.359 nan 8.290 nan 0.000 0.408 822 K N 0.358 120.525 120.400 -0.389 0.000 2.097 822 K HA -0.127 4.191 4.320 -0.004 0.000 0.206 822 K C 1.646 178.116 176.600 -0.217 0.000 1.049 822 K CA 1.244 57.275 56.287 -0.428 0.000 0.933 822 K CB -0.004 32.153 32.500 -0.572 0.000 0.717 822 K HN 0.132 nan 8.250 nan 0.000 0.442 823 V N 1.595 121.421 119.914 -0.145 0.000 2.343 823 V HA -0.252 3.866 4.120 -0.004 0.000 0.247 823 V C 2.232 178.219 176.094 -0.177 0.000 1.051 823 V CA 1.607 63.800 62.300 -0.178 0.000 1.036 823 V CB -0.390 31.070 31.823 -0.605 0.000 0.654 823 V HN 0.329 nan 8.190 nan 0.000 0.451 824 L N -0.815 120.327 121.223 -0.136 0.000 2.083 824 L HA -0.182 4.156 4.340 -0.004 0.000 0.209 824 L C 2.412 179.265 176.870 -0.028 0.000 1.083 824 L CA 1.338 56.163 54.840 -0.025 0.000 0.752 824 L CB -0.545 41.555 42.059 0.068 0.000 0.899 824 L HN 0.310 nan 8.230 nan 0.000 0.433 825 L N -0.604 120.532 121.223 -0.144 0.000 2.042 825 L HA -0.258 4.080 4.340 -0.004 0.000 0.210 825 L C 2.600 179.459 176.870 -0.018 0.000 1.076 825 L CA 0.953 55.703 54.840 -0.150 0.000 0.749 825 L CB -0.512 41.356 42.059 -0.318 0.000 0.893 825 L HN 0.270 nan 8.230 nan 0.000 0.432 826 L N -0.062 121.169 121.223 0.012 0.000 2.129 826 L HA -0.187 4.151 4.340 -0.004 0.000 0.212 826 L C 1.702 178.673 176.870 0.170 0.000 1.087 826 L CA 1.815 56.708 54.840 0.088 0.000 0.757 826 L CB -0.242 41.843 42.059 0.044 0.000 0.896 826 L HN 0.177 nan 8.230 nan 0.000 0.434 827 L N -0.488 120.834 121.223 0.165 0.000 2.872 827 L HA 0.212 4.549 4.340 -0.004 0.000 0.245 827 L C 0.985 178.051 176.870 0.326 0.000 1.211 827 L CA -0.121 54.920 54.840 0.334 0.000 1.013 827 L CB -0.449 41.700 42.059 0.149 0.000 1.326 827 L HN 0.172 nan 8.230 nan 0.000 0.525 828 N N -0.157 118.672 118.700 0.216 0.000 2.236 828 N HA 0.065 4.803 4.740 -0.004 0.000 0.196 828 N C -0.326 175.309 175.510 0.208 0.000 1.114 828 N CA 0.347 53.498 53.050 0.168 0.000 0.859 828 N CB 0.692 39.231 38.487 0.087 0.000 0.982 828 N HN 0.047 nan 8.380 nan 0.000 0.493 829 T N 0.632 115.317 114.554 0.219 0.000 2.952 829 T HA 0.518 4.866 4.350 -0.004 0.000 0.305 829 T C -0.419 174.414 174.700 0.223 0.000 1.064 829 T CA -0.681 61.513 62.100 0.157 0.000 1.008 829 T CB 1.750 70.677 68.868 0.098 0.000 1.078 829 T HN 0.112 nan 8.240 nan 0.000 0.459 830 I N -0.259 120.375 120.570 0.107 0.000 3.002 830 I HA 0.814 4.981 4.170 -0.004 0.000 0.310 830 I C -3.081 173.138 176.117 0.170 0.000 1.087 830 I CA -3.498 57.840 61.300 0.063 0.000 1.017 830 I CB 2.181 40.039 38.000 -0.236 0.000 1.226 830 I HN 0.276 nan 8.210 nan 0.000 0.443 831 P HA 0.199 nan 4.420 nan 0.000 0.270 831 P C 0.770 178.079 177.300 0.015 0.000 1.223 831 P CA -0.240 62.939 63.100 0.132 0.000 0.785 831 P CB 0.680 32.415 31.700 0.059 0.000 0.923 832 L N 1.084 122.306 121.223 -0.003 0.000 2.127 832 L HA -0.190 4.148 4.340 -0.004 0.000 0.211 832 L C 1.993 178.846 176.870 -0.028 0.000 1.089 832 L CA 1.601 56.425 54.840 -0.027 0.000 0.757 832 L CB -0.735 41.306 42.059 -0.030 0.000 0.899 832 L HN 0.538 nan 8.230 nan 0.000 0.434 833 E N 0.753 120.938 120.200 -0.026 0.000 2.476 833 E HA 0.135 4.482 4.350 -0.004 0.000 0.191 833 E C 0.888 177.459 176.600 -0.048 0.000 1.064 833 E CA 0.680 57.059 56.400 -0.035 0.000 0.866 833 E CB -0.052 29.628 29.700 -0.035 0.000 0.952 833 E HN 0.335 nan 8.360 nan 0.000 0.492 834 G N 0.896 109.661 108.800 -0.058 0.000 2.796 834 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.226 834 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.226 834 G C -0.521 174.305 174.900 -0.124 0.000 1.381 834 G CA -0.141 44.904 45.100 -0.091 0.000 0.867 834 G HN 0.221 nan 8.290 nan 0.000 0.552 835 L N -0.112 121.010 121.223 -0.168 0.000 2.387 835 L HA 0.512 4.850 4.340 -0.004 0.000 0.266 835 L C 2.173 178.963 176.870 -0.134 0.000 1.059 835 L CA -0.973 53.758 54.840 -0.183 0.000 0.801 835 L CB 1.069 42.974 42.059 -0.257 0.000 1.223 835 L HN 0.748 nan 8.230 nan 0.000 0.456 836 R N -0.205 120.200 120.500 -0.158 0.000 2.092 836 R HA -0.024 4.314 4.340 -0.004 0.000 0.231 836 R C 0.605 176.856 176.300 -0.082 0.000 1.119 836 R CA 0.997 56.995 56.100 -0.169 0.000 0.970 836 R CB -0.121 29.961 30.300 -0.363 0.000 0.864 836 R HN 0.476 nan 8.270 nan 0.000 0.440 837 S N 1.200 116.877 115.700 -0.038 0.000 2.738 837 S HA 0.057 4.524 4.470 -0.004 0.000 0.227 837 S C 0.685 175.321 174.600 0.059 0.000 1.311 837 S CA -0.325 57.889 58.200 0.023 0.000 1.249 837 S CB 0.953 64.181 63.200 0.047 0.000 1.030 837 S HN 0.157 nan 8.310 nan 0.000 0.512 838 Q N 1.889 121.710 119.800 0.036 0.000 2.084 838 Q HA -0.111 4.227 4.340 -0.004 0.000 0.202 838 Q C 1.847 177.939 176.000 0.152 0.000 0.978 838 Q CA 2.116 57.970 55.803 0.084 0.000 0.844 838 Q CB -0.764 27.992 28.738 0.030 0.000 0.898 838 Q HN 0.488 nan 8.270 nan 0.000 0.426 839 T N 0.390 114.998 114.554 0.090 0.000 2.708 839 T HA -0.190 4.158 4.350 -0.004 0.000 0.266 839 T C 1.649 176.399 174.700 0.083 0.000 1.037 839 T CA 1.674 63.819 62.100 0.075 0.000 1.146 839 T CB -0.233 68.661 68.868 0.043 0.000 0.865 839 T HN 0.373 nan 8.240 nan 0.000 0.435 840 Q N 0.218 120.070 119.800 0.086 0.000 2.119 840 Q HA 0.048 4.385 4.340 -0.004 0.000 0.201 840 Q C 1.891 177.956 176.000 0.108 0.000 0.972 840 Q CA 1.083 56.932 55.803 0.075 0.000 0.847 840 Q CB -0.512 28.262 28.738 0.061 0.000 0.903 840 Q HN 0.598 nan 8.270 nan 0.000 0.433 841 F N 1.627 121.589 119.950 0.020 0.000 2.102 841 F HA -0.178 4.346 4.527 -0.005 0.000 0.298 841 F C 1.883 177.716 175.800 0.054 0.000 1.105 841 F CA 1.328 59.352 58.000 0.041 0.000 1.239 841 F CB 0.059 39.075 39.000 0.027 0.000 0.991 841 F HN -0.040 nan 8.300 nan 0.000 0.474 842 E N 0.769 121.001 120.200 0.053 0.000 2.058 842 E HA -0.241 4.106 4.350 -0.004 0.000 0.194 842 E C 2.120 178.657 176.600 -0.105 0.000 0.997 842 E CA 1.838 58.203 56.400 -0.059 0.000 0.801 842 E CB -0.597 29.144 29.700 0.069 0.000 0.746 842 E HN 0.644 nan 8.360 nan 0.000 0.450 843 E N 0.495 120.670 120.200 -0.042 0.000 2.085 843 E HA -0.178 4.170 4.350 -0.004 0.000 0.194 843 E C 2.128 178.693 176.600 -0.058 0.000 0.994 843 E CA 1.011 57.388 56.400 -0.039 0.000 0.801 843 E CB -0.195 29.497 29.700 -0.014 0.000 0.743 843 E HN 0.198 nan 8.360 nan 0.000 0.453 844 M N 0.732 120.297 119.600 -0.059 0.000 2.099 844 M HA -0.195 4.283 4.480 -0.004 0.000 0.262 844 M C 2.483 178.801 176.300 0.030 0.000 1.067 844 M CA 1.456 56.759 55.300 0.005 0.000 1.124 844 M CB 0.004 32.644 32.600 0.067 0.000 1.353 844 M HN -0.095 nan 8.290 nan 0.000 0.410 845 R N -0.433 119.948 120.500 -0.198 0.000 2.083 845 R HA -0.134 4.203 4.340 -0.004 0.000 0.237 845 R C 2.025 178.318 176.300 -0.011 0.000 1.137 845 R CA 2.243 58.239 56.100 -0.173 0.000 0.951 845 R CB -0.284 29.722 30.300 -0.490 0.000 0.851 845 R HN 0.376 nan 8.270 nan 0.000 0.434 846 S N -0.119 115.553 115.700 -0.047 0.000 2.382 846 S HA -0.160 4.307 4.470 -0.004 0.000 0.228 846 S C 1.878 176.474 174.600 -0.007 0.000 1.027 846 S CA 1.449 59.650 58.200 0.000 0.000 0.991 846 S CB -0.263 62.927 63.200 -0.016 0.000 0.823 846 S HN 0.455 nan 8.310 nan 0.000 0.469 847 S N 0.120 115.784 115.700 -0.060 0.000 2.368 847 S HA -0.124 4.343 4.470 -0.004 0.000 0.225 847 S C 1.666 176.144 174.600 -0.205 0.000 1.030 847 S CA 1.152 59.256 58.200 -0.160 0.000 0.999 847 S CB -0.427 62.620 63.200 -0.255 0.000 0.844 847 S HN 0.589 nan 8.310 nan 0.000 0.459 848 Y N 1.236 121.527 120.300 -0.016 0.000 2.373 848 Y HA 0.184 4.734 4.550 -0.001 0.000 0.293 848 Y C 2.078 177.997 175.900 0.031 0.000 1.129 848 Y CA 0.673 58.773 58.100 -0.001 0.000 1.226 848 Y CB -0.290 38.163 38.460 -0.012 0.000 1.000 848 Y HN 0.274 nan 8.280 nan 0.000 0.549 849 I N -0.329 120.351 120.570 0.184 0.000 2.179 849 I HA -0.314 3.853 4.170 -0.004 0.000 0.242 849 I C 2.311 178.510 176.117 0.137 0.000 1.088 849 I CA 1.344 62.764 61.300 0.200 0.000 1.357 849 I CB -0.339 37.815 38.000 0.257 0.000 1.051 849 I HN 0.122 nan 8.210 nan 0.000 0.409 850 R N 0.334 120.866 120.500 0.053 0.000 2.096 850 R HA -0.216 4.122 4.340 -0.004 0.000 0.235 850 R C 2.189 178.491 176.300 0.003 0.000 1.127 850 R CA 1.412 57.512 56.100 0.000 0.000 0.968 850 R CB -0.281 29.997 30.300 -0.036 0.000 0.861 850 R HN 0.262 nan 8.270 nan 0.000 0.440 851 E N 0.848 121.049 120.200 0.000 0.000 2.150 851 E HA -0.142 4.205 4.350 -0.004 0.000 0.193 851 E C 1.705 178.338 176.600 0.055 0.000 0.985 851 E CA 0.535 56.941 56.400 0.009 0.000 0.814 851 E CB -0.099 29.595 29.700 -0.010 0.000 0.752 851 E HN 0.077 nan 8.360 nan 0.000 0.466 852 L N 0.391 121.669 121.223 0.092 0.000 2.042 852 L HA -0.112 4.226 4.340 -0.004 0.000 0.210 852 L C 1.972 178.910 176.870 0.113 0.000 1.076 852 L CA 1.644 56.542 54.840 0.097 0.000 0.749 852 L CB -0.476 41.646 42.059 0.104 0.000 0.893 852 L HN 0.238 nan 8.230 nan 0.000 0.432 853 I N -0.652 119.988 120.570 0.118 0.000 2.286 853 I HA -0.333 3.835 4.170 -0.004 0.000 0.248 853 I C 2.403 178.542 176.117 0.037 0.000 1.115 853 I CA 1.416 62.758 61.300 0.070 0.000 1.392 853 I CB -0.359 37.616 38.000 -0.042 0.000 1.065 853 I HN 0.263 nan 8.210 nan 0.000 0.418 854 K N 0.764 121.179 120.400 0.024 0.000 2.057 854 K HA -0.103 4.215 4.320 -0.004 0.000 0.206 854 K C 2.307 178.924 176.600 0.028 0.000 1.050 854 K CA 1.385 57.681 56.287 0.015 0.000 0.935 854 K CB -0.285 32.218 32.500 0.005 0.000 0.715 854 K HN 0.297 nan 8.250 nan 0.000 0.439 855 A N 1.720 124.563 122.820 0.038 0.000 1.908 855 A HA -0.178 4.140 4.320 -0.004 0.000 0.218 855 A C 2.140 179.751 177.584 0.045 0.000 1.181 855 A CA 1.405 53.467 52.037 0.040 0.000 0.627 855 A CB -0.668 18.357 19.000 0.042 0.000 0.818 855 A HN 0.184 nan 8.150 nan 0.000 0.445 856 I N -0.342 120.262 120.570 0.058 0.000 2.226 856 I HA -0.212 3.955 4.170 -0.004 0.000 0.245 856 I C 2.603 178.749 176.117 0.048 0.000 1.100 856 I CA 1.179 62.517 61.300 0.063 0.000 1.374 856 I CB -0.564 37.495 38.000 0.097 0.000 1.057 856 I HN 0.409 nan 8.210 nan 0.000 0.413 857 G N 0.655 109.478 108.800 0.038 0.000 2.509 857 G HA2 -0.133 3.824 3.960 -0.004 0.000 0.218 857 G HA3 -0.133 3.824 3.960 -0.004 0.000 0.218 857 G C 1.675 176.588 174.900 0.023 0.000 1.124 857 G CA 0.185 45.300 45.100 0.025 0.000 0.776 857 G HN 0.281 nan 8.290 nan 0.000 0.547 858 L N -1.106 120.133 121.223 0.026 0.000 2.131 858 L HA -0.003 4.335 4.340 -0.004 0.000 0.210 858 L C 3.005 179.890 176.870 0.025 0.000 1.092 858 L CA 1.169 56.024 54.840 0.024 0.000 0.759 858 L CB -0.147 41.929 42.059 0.028 0.000 0.903 858 L HN 0.170 nan 8.230 nan 0.000 0.435 859 R N -1.351 119.166 120.500 0.029 0.000 2.196 859 R HA 0.102 4.439 4.340 -0.004 0.000 0.186 859 R C 0.415 176.732 176.300 0.027 0.000 1.163 859 R CA -0.237 55.880 56.100 0.028 0.000 1.146 859 R CB 0.226 30.546 30.300 0.034 0.000 1.113 859 R HN 0.043 nan 8.270 nan 0.000 0.513 860 Q N 2.487 122.307 119.800 0.032 0.000 2.301 860 Q HA 0.045 4.383 4.340 -0.004 0.000 0.262 860 Q C -0.992 175.024 176.000 0.027 0.000 1.168 860 Q CA 0.665 56.488 55.803 0.032 0.000 0.908 860 Q CB 0.500 29.263 28.738 0.042 0.000 1.348 860 Q HN -0.133 nan 8.270 nan 0.000 0.441 861 K N 1.290 121.702 120.400 0.021 0.000 2.118 861 K HA 0.767 5.085 4.320 -0.004 0.000 0.267 861 K C 0.187 176.795 176.600 0.015 0.000 0.991 861 K CA -0.279 56.017 56.287 0.015 0.000 0.916 861 K CB 1.330 33.837 32.500 0.012 0.000 1.041 861 K HN 0.729 nan 8.250 nan 0.000 0.455 862 G N -0.127 108.680 108.800 0.011 0.000 3.225 862 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.686 862 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.686 862 G C 0.459 175.366 174.900 0.012 0.000 1.105 862 G CA -0.389 44.717 45.100 0.010 0.000 0.831 862 G HN 0.366 nan 8.290 nan 0.000 0.578 863 V N 1.048 120.966 119.914 0.007 0.000 2.407 863 V HA -0.137 3.981 4.120 -0.004 0.000 0.248 863 V C 2.631 178.732 176.094 0.012 0.000 1.055 863 V CA 2.520 64.823 62.300 0.005 0.000 1.049 863 V CB -1.110 30.712 31.823 -0.001 0.000 0.662 863 V HN 1.186 nan 8.190 nan 0.000 0.455 864 V N 0.582 120.503 119.914 0.011 0.000 2.270 864 V HA -0.221 3.896 4.120 -0.004 0.000 0.245 864 V C 2.927 179.037 176.094 0.026 0.000 1.043 864 V CA 2.456 64.764 62.300 0.013 0.000 1.014 864 V CB -1.049 30.778 31.823 0.006 0.000 0.645 864 V HN 0.665 nan 8.190 nan 0.000 0.447 865 S N 0.059 115.775 115.700 0.026 0.000 2.359 865 S HA -0.226 4.242 4.470 -0.004 0.000 0.224 865 S C 2.221 176.854 174.600 0.055 0.000 1.035 865 S CA 2.259 60.481 58.200 0.036 0.000 1.018 865 S CB -0.375 62.843 63.200 0.029 0.000 0.876 865 S HN 0.646 nan 8.310 nan 0.000 0.448 866 S N 1.375 117.105 115.700 0.051 0.000 2.368 866 S HA -0.100 4.367 4.470 -0.004 0.000 0.225 866 S C 2.291 176.952 174.600 0.102 0.000 1.030 866 S CA 1.463 59.703 58.200 0.066 0.000 0.999 866 S CB -0.611 62.612 63.200 0.039 0.000 0.844 866 S HN 0.850 nan 8.310 nan 0.000 0.459 867 S N 2.060 117.808 115.700 0.081 0.000 2.368 867 S HA -0.150 4.318 4.470 -0.004 0.000 0.224 867 S C 1.875 176.590 174.600 0.191 0.000 1.029 867 S CA 0.848 59.117 58.200 0.115 0.000 0.988 867 S CB -0.605 62.630 63.200 0.059 0.000 0.838 867 S HN 0.505 nan 8.310 nan 0.000 0.462 868 Q N 0.692 120.568 119.800 0.127 0.000 2.084 868 Q HA -0.072 4.266 4.340 -0.004 0.000 0.202 868 Q C 2.447 178.555 176.000 0.180 0.000 0.978 868 Q CA 1.527 57.408 55.803 0.131 0.000 0.844 868 Q CB -0.210 28.565 28.738 0.062 0.000 0.898 868 Q HN 0.490 nan 8.270 nan 0.000 0.426 869 R N 0.487 121.077 120.500 0.150 0.000 2.081 869 R HA -0.169 4.169 4.340 -0.004 0.000 0.235 869 R C 1.804 178.194 176.300 0.151 0.000 1.131 869 R CA 1.393 57.570 56.100 0.129 0.000 0.960 869 R CB -0.655 29.708 30.300 0.105 0.000 0.856 869 R HN 0.272 nan 8.270 nan 0.000 0.436 870 F N -0.213 119.773 119.950 0.061 0.000 2.134 870 F HA -0.203 4.322 4.527 -0.004 0.000 0.299 870 F C 1.929 177.775 175.800 0.078 0.000 1.097 870 F CA 1.783 59.806 58.000 0.039 0.000 1.264 870 F CB -0.623 38.405 39.000 0.047 0.000 1.001 870 F HN 0.173 nan 8.300 nan 0.000 0.479 871 Y N 1.108 121.479 120.300 0.119 0.000 2.145 871 Y HA -0.261 4.287 4.550 -0.003 0.000 0.286 871 Y C 2.509 178.367 175.900 -0.069 0.000 1.145 871 Y CA 2.251 60.368 58.100 0.027 0.000 1.148 871 Y CB -0.666 37.791 38.460 -0.004 0.000 0.981 871 Y HN 0.185 nan 8.280 nan 0.000 0.507 872 Q N -0.049 119.778 119.800 0.044 0.000 2.084 872 Q HA -0.184 4.154 4.340 -0.004 0.000 0.202 872 Q C 2.325 178.248 176.000 -0.128 0.000 0.978 872 Q CA 2.012 57.797 55.803 -0.030 0.000 0.844 872 Q CB -0.217 28.560 28.738 0.065 0.000 0.898 872 Q HN 0.523 nan 8.270 nan 0.000 0.426 873 L N 0.218 121.355 121.223 -0.145 0.000 2.072 873 L HA -0.135 4.203 4.340 -0.004 0.000 0.205 873 L C 2.700 179.381 176.870 -0.314 0.000 1.079 873 L CA 1.552 56.293 54.840 -0.165 0.000 0.752 873 L CB -0.822 41.153 42.059 -0.141 0.000 0.906 873 L HN 0.416 nan 8.230 nan 0.000 0.436 874 T N -2.908 111.314 114.554 -0.553 0.000 2.904 874 T HA -0.179 4.169 4.350 -0.004 0.000 0.267 874 T C 1.841 176.364 174.700 -0.295 0.000 1.059 874 T CA 0.933 62.583 62.100 -0.751 0.000 1.137 874 T CB -0.101 68.012 68.868 -1.260 0.000 0.879 874 T HN -0.011 nan 8.240 nan 0.000 0.467 875 K N 1.285 121.521 120.400 -0.272 0.000 2.097 875 K HA 0.166 4.483 4.320 -0.004 0.000 0.205 875 K C 2.156 178.694 176.600 -0.103 0.000 1.050 875 K CA 0.883 57.046 56.287 -0.206 0.000 0.938 875 K CB -0.905 31.291 32.500 -0.506 0.000 0.718 875 K HN 0.463 nan 8.250 nan 0.000 0.442 876 L N 0.273 121.436 121.223 -0.100 0.000 2.012 876 L HA -0.185 4.152 4.340 -0.004 0.000 0.210 876 L C 1.920 178.775 176.870 -0.025 0.000 1.073 876 L CA 1.421 56.247 54.840 -0.023 0.000 0.748 876 L CB -0.210 41.878 42.059 0.049 0.000 0.891 876 L HN 0.222 nan 8.230 nan 0.000 0.431 877 L N -0.457 120.726 121.223 -0.066 0.000 2.046 877 L HA -0.246 4.092 4.340 -0.004 0.000 0.208 877 L C 2.276 179.086 176.870 -0.101 0.000 1.077 877 L CA 1.343 56.125 54.840 -0.097 0.000 0.747 877 L CB -0.917 41.103 42.059 -0.064 0.000 0.896 877 L HN 0.287 nan 8.230 nan 0.000 0.432 878 D N 0.175 120.594 120.400 0.031 0.000 2.104 878 D HA -0.176 4.462 4.640 -0.004 0.000 0.194 878 D C 1.975 178.300 176.300 0.041 0.000 0.994 878 D CA 1.120 55.174 54.000 0.089 0.000 0.830 878 D CB -0.332 40.557 40.800 0.149 0.000 0.959 878 D HN 0.232 nan 8.370 nan 0.000 0.452 879 N N 0.210 118.912 118.700 0.003 0.000 2.309 879 N HA -0.064 4.674 4.740 -0.004 0.000 0.182 879 N C 1.895 177.390 175.510 -0.025 0.000 1.018 879 N CA 0.131 53.181 53.050 0.001 0.000 0.876 879 N CB -0.265 38.217 38.487 -0.009 0.000 0.972 879 N HN 0.258 nan 8.380 nan 0.000 0.434 880 L N 0.405 121.576 121.223 -0.086 0.000 2.191 880 L HA -0.171 4.167 4.340 -0.004 0.000 0.212 880 L C 2.061 178.857 176.870 -0.123 0.000 1.103 880 L CA 0.915 55.684 54.840 -0.118 0.000 0.769 880 L CB -0.325 41.634 42.059 -0.167 0.000 0.908 880 L HN 0.301 nan 8.230 nan 0.000 0.438 881 H N -0.047 118.997 119.070 -0.044 0.000 2.353 881 H HA -0.194 4.359 4.556 -0.005 0.000 0.298 881 H C 1.797 177.092 175.328 -0.056 0.000 1.103 881 H CA 1.710 57.725 56.048 -0.055 0.000 1.293 881 H CB -0.129 29.608 29.762 -0.042 0.000 1.372 881 H HN 0.416 nan 8.280 nan 0.000 0.501 882 D N 0.512 120.960 120.400 0.081 0.000 2.103 882 D HA -0.101 4.537 4.640 -0.004 0.000 0.199 882 D C 2.511 178.810 176.300 -0.001 0.000 0.978 882 D CA 0.272 54.292 54.000 0.034 0.000 0.829 882 D CB -0.466 40.351 40.800 0.028 0.000 0.981 882 D HN 0.244 nan 8.370 nan 0.000 0.464 883 L N 0.863 122.073 121.223 -0.020 0.000 2.012 883 L HA -0.182 4.156 4.340 -0.004 0.000 0.210 883 L C 2.351 179.177 176.870 -0.074 0.000 1.073 883 L CA 1.054 55.870 54.840 -0.039 0.000 0.748 883 L CB -0.115 41.918 42.059 -0.044 0.000 0.891 883 L HN -0.137 nan 8.230 nan 0.000 0.431 884 V N 0.106 119.949 119.914 -0.120 0.000 2.407 884 V HA -0.331 3.787 4.120 -0.004 0.000 0.248 884 V C 2.556 178.467 176.094 -0.305 0.000 1.055 884 V CA 2.132 64.273 62.300 -0.264 0.000 1.049 884 V CB -0.642 30.993 31.823 -0.314 0.000 0.662 884 V HN 0.494 nan 8.190 nan 0.000 0.455 885 K N -0.149 120.187 120.400 -0.107 0.000 2.063 885 K HA -0.266 4.052 4.320 -0.004 0.000 0.208 885 K C 2.221 178.835 176.600 0.025 0.000 1.048 885 K CA 1.841 58.131 56.287 0.006 0.000 0.928 885 K CB -0.127 32.394 32.500 0.035 0.000 0.713 885 K HN 0.552 nan 8.250 nan 0.000 0.442 886 Q N 0.249 120.052 119.800 0.006 0.000 2.124 886 Q HA -0.120 4.218 4.340 -0.004 0.000 0.202 886 Q C 2.155 178.198 176.000 0.073 0.000 0.977 886 Q CA 1.383 57.213 55.803 0.045 0.000 0.850 886 Q CB -0.024 28.732 28.738 0.031 0.000 0.901 886 Q HN 0.356 nan 8.270 nan 0.000 0.429 887 L N -0.811 120.412 121.223 -0.001 0.000 2.072 887 L HA -0.158 4.180 4.340 -0.004 0.000 0.205 887 L C 2.105 179.035 176.870 0.101 0.000 1.079 887 L CA 1.267 56.116 54.840 0.014 0.000 0.752 887 L CB -0.619 41.385 42.059 -0.092 0.000 0.906 887 L HN 0.345 nan 8.230 nan 0.000 0.436 888 H N -0.567 118.514 119.070 0.018 0.000 2.352 888 H HA -0.216 4.336 4.556 -0.007 0.000 0.299 888 H C 2.159 177.526 175.328 0.066 0.000 1.097 888 H CA 1.211 57.263 56.048 0.007 0.000 1.311 888 H CB 0.201 29.931 29.762 -0.055 0.000 1.377 888 H HN 0.114 nan 8.280 nan 0.000 0.504 889 L N 0.066 121.411 121.223 0.203 0.000 2.027 889 L HA -0.199 4.139 4.340 -0.004 0.000 0.206 889 L C 2.116 179.080 176.870 0.157 0.000 1.074 889 L CA 1.539 56.465 54.840 0.143 0.000 0.745 889 L CB -0.850 41.277 42.059 0.113 0.000 0.898 889 L HN 0.220 nan 8.230 nan 0.000 0.433 890 Y N -0.679 119.673 120.300 0.087 0.000 2.128 890 Y HA -0.368 4.177 4.550 -0.008 0.000 0.284 890 Y C 2.883 178.857 175.900 0.124 0.000 1.154 890 Y CA 2.174 60.328 58.100 0.090 0.000 1.149 890 Y CB -0.802 37.701 38.460 0.071 0.000 0.976 890 Y HN 0.472 nan 8.280 nan 0.000 0.505 891 C N -0.380 119.140 119.300 0.367 0.000 2.432 891 C HA -0.165 4.292 4.460 -0.004 0.000 0.277 891 C C 2.701 177.813 174.990 0.203 0.000 1.249 891 C CA 1.300 60.532 59.018 0.356 0.000 1.725 891 C CB -1.658 26.323 27.740 0.402 0.000 2.028 891 C HN 0.692 nan 8.230 nan 0.000 0.477 892 L N 1.842 123.145 121.223 0.134 0.000 2.046 892 L HA -0.069 4.268 4.340 -0.004 0.000 0.208 892 L C 2.109 179.022 176.870 0.071 0.000 1.077 892 L CA 2.287 57.169 54.840 0.070 0.000 0.747 892 L CB -1.331 40.752 42.059 0.040 0.000 0.896 892 L HN 0.459 nan 8.230 nan 0.000 0.432 893 N N -1.638 117.076 118.700 0.022 0.000 2.104 893 N HA -0.196 4.542 4.740 -0.004 0.000 0.190 893 N C 1.497 176.983 175.510 -0.041 0.000 1.024 893 N CA 1.857 54.888 53.050 -0.032 0.000 0.853 893 N CB -0.190 38.238 38.487 -0.098 0.000 1.008 893 N HN 0.368 nan 8.380 nan 0.000 0.424 894 T N 0.390 114.919 114.554 -0.041 0.000 2.788 894 T HA -0.141 4.207 4.350 -0.004 0.000 0.268 894 T C 1.483 176.266 174.700 0.138 0.000 1.044 894 T CA 0.801 62.941 62.100 0.066 0.000 1.139 894 T CB -0.378 68.614 68.868 0.206 0.000 0.867 894 T HN 0.223 nan 8.240 nan 0.000 0.454 895 F N 1.632 121.442 119.950 -0.232 0.000 2.075 895 F HA -0.013 4.507 4.527 -0.012 0.000 0.297 895 F C 1.974 177.614 175.800 -0.266 0.000 1.113 895 F CA 0.957 58.579 58.000 -0.630 0.000 1.218 895 F CB -0.474 38.100 39.000 -0.708 0.000 0.984 895 F HN 0.052 nan 8.300 nan 0.000 0.472 896 I N 0.111 120.628 120.570 -0.089 0.000 2.264 896 I HA -0.324 3.843 4.170 -0.004 0.000 0.248 896 I C 1.607 177.636 176.117 -0.147 0.000 1.111 896 I CA 1.637 62.863 61.300 -0.124 0.000 1.382 896 I CB -0.468 37.528 38.000 -0.007 0.000 1.060 896 I HN 0.281 nan 8.210 nan 0.000 0.418 897 Q N -0.230 119.517 119.800 -0.089 0.000 2.222 897 Q HA 0.041 4.379 4.340 -0.004 0.000 0.206 897 Q C 1.902 177.883 176.000 -0.031 0.000 0.877 897 Q CA 0.353 56.123 55.803 -0.055 0.000 0.958 897 Q CB 0.298 29.017 28.738 -0.031 0.000 1.075 897 Q HN 0.520 nan 8.270 nan 0.000 0.483 898 S N 0.377 116.045 115.700 -0.053 0.000 2.382 898 S HA -0.157 4.311 4.470 -0.004 0.000 0.228 898 S C 1.814 176.424 174.600 0.017 0.000 1.027 898 S CA 0.563 58.797 58.200 0.057 0.000 0.991 898 S CB -0.067 63.209 63.200 0.126 0.000 0.823 898 S HN 0.349 nan 8.310 nan 0.000 0.469 899 R N 1.520 121.997 120.500 -0.038 0.000 2.066 899 R HA 0.077 4.415 4.340 -0.004 0.000 0.232 899 R C 2.802 179.095 176.300 -0.013 0.000 1.131 899 R CA 1.308 57.391 56.100 -0.028 0.000 0.955 899 R CB -0.870 29.401 30.300 -0.047 0.000 0.851 899 R HN 0.573 nan 8.270 nan 0.000 0.432 900 A N 1.291 124.102 122.820 -0.015 0.000 1.902 900 A HA -0.091 4.227 4.320 -0.004 0.000 0.217 900 A C 2.107 179.695 177.584 0.007 0.000 1.181 900 A CA 1.113 53.146 52.037 -0.005 0.000 0.623 900 A CB -0.446 18.549 19.000 -0.009 0.000 0.818 900 A HN 0.183 nan 8.150 nan 0.000 0.443 901 L N -0.288 120.945 121.223 0.016 0.000 2.554 901 L HA 0.018 4.355 4.340 -0.004 0.000 0.226 901 L C 0.541 177.428 176.870 0.029 0.000 1.137 901 L CA 0.488 55.346 54.840 0.029 0.000 0.863 901 L CB -0.258 41.827 42.059 0.043 0.000 0.985 901 L HN 0.347 nan 8.230 nan 0.000 0.451 902 S N -0.534 115.179 115.700 0.021 0.000 3.749 902 S HA -0.113 4.355 4.470 -0.004 0.000 0.348 902 S C 0.012 174.618 174.600 0.010 0.000 1.045 902 S CA 0.147 58.355 58.200 0.013 0.000 1.051 902 S CB -1.858 61.347 63.200 0.010 0.000 0.898 902 S HN 0.165 nan 8.310 nan 0.000 0.472 903 V N 1.271 121.198 119.914 0.023 0.000 2.435 903 V HA 0.375 4.492 4.120 -0.004 0.000 0.290 903 V C 0.446 176.535 176.094 -0.008 0.000 1.030 903 V CA -0.682 61.607 62.300 -0.018 0.000 0.881 903 V CB 1.840 33.661 31.823 -0.003 0.000 0.983 903 V HN 0.434 nan 8.190 nan 0.000 0.445 904 E N 3.811 123.956 120.200 -0.092 0.000 2.216 904 E HA 0.531 4.878 4.350 -0.004 0.000 0.279 904 E C -1.515 174.988 176.600 -0.161 0.000 0.997 904 E CA -0.325 56.052 56.400 -0.039 0.000 0.817 904 E CB 1.602 31.283 29.700 -0.033 0.000 1.096 904 E HN 0.503 nan 8.360 nan 0.000 0.393 905 F N 2.930 122.909 119.950 0.048 0.000 2.427 905 F HA 0.331 4.843 4.527 -0.026 0.000 0.348 905 F C -1.957 173.886 175.800 0.072 0.000 1.125 905 F CA -2.143 55.914 58.000 0.096 0.000 0.989 905 F CB 1.215 40.353 39.000 0.231 0.000 1.165 905 F HN 0.293 nan 8.300 nan 0.000 0.442 906 P HA 0.062 nan 4.420 nan 0.000 0.274 906 P C 0.937 178.300 177.300 0.106 0.000 1.260 906 P CA -0.281 62.877 63.100 0.096 0.000 0.793 906 P CB 0.752 32.475 31.700 0.038 0.000 1.048 907 E N 0.015 120.253 120.200 0.064 0.000 2.021 907 E HA -0.220 4.127 4.350 -0.004 0.000 0.200 907 E C 1.577 178.192 176.600 0.024 0.000 1.015 907 E CA 1.609 58.039 56.400 0.050 0.000 0.824 907 E CB -0.211 29.509 29.700 0.033 0.000 0.762 907 E HN 0.215 nan 8.360 nan 0.000 0.454 908 M N -0.050 119.547 119.600 -0.005 0.000 2.229 908 M HA -0.109 4.369 4.480 -0.004 0.000 0.264 908 M C 2.246 178.477 176.300 -0.115 0.000 1.063 908 M CA 1.008 56.279 55.300 -0.049 0.000 1.114 908 M CB -0.936 31.633 32.600 -0.052 0.000 1.387 908 M HN 0.308 nan 8.290 nan 0.000 0.420 909 M N 0.854 120.395 119.600 -0.099 0.000 2.067 909 M HA -0.070 4.407 4.480 -0.004 0.000 0.260 909 M C 2.104 178.336 176.300 -0.113 0.000 1.069 909 M CA 1.932 57.142 55.300 -0.150 0.000 1.117 909 M CB -1.003 31.636 32.600 0.065 0.000 1.334 909 M HN 0.134 nan 8.290 nan 0.000 0.407 910 S N 0.990 116.702 115.700 0.020 0.000 2.400 910 S HA -0.206 4.262 4.470 -0.004 0.000 0.232 910 S C 1.687 176.223 174.600 -0.106 0.000 1.025 910 S CA 1.691 59.899 58.200 0.012 0.000 0.993 910 S CB -0.691 62.646 63.200 0.229 0.000 0.808 910 S HN 0.820 nan 8.310 nan 0.000 0.478 911 E N 1.454 121.616 120.200 -0.063 0.000 2.122 911 E HA -0.059 4.289 4.350 -0.004 0.000 0.190 911 E C 2.089 178.647 176.600 -0.070 0.000 0.977 911 E CA 1.143 57.511 56.400 -0.053 0.000 0.820 911 E CB -0.561 29.127 29.700 -0.019 0.000 0.770 911 E HN 0.495 nan 8.360 nan 0.000 0.462 912 V N 0.233 120.084 119.914 -0.104 0.000 2.427 912 V HA -0.184 3.934 4.120 -0.004 0.000 0.248 912 V C 2.437 178.551 176.094 0.033 0.000 1.051 912 V CA 1.351 63.625 62.300 -0.043 0.000 1.048 912 V CB -0.758 30.936 31.823 -0.215 0.000 0.666 912 V HN 0.357 nan 8.190 nan 0.000 0.456 913 I N 1.777 122.281 120.570 -0.111 0.000 2.233 913 I HA -0.059 4.108 4.170 -0.004 0.000 0.243 913 I C 2.590 178.562 176.117 -0.242 0.000 1.093 913 I CA 2.231 63.418 61.300 -0.188 0.000 1.380 913 I CB -1.018 36.669 38.000 -0.522 0.000 1.067 913 I HN 0.327 nan 8.210 nan 0.000 0.413 914 A N 1.375 124.024 122.820 -0.286 0.000 1.917 914 A HA -0.204 4.114 4.320 -0.004 0.000 0.219 914 A C 2.470 180.018 177.584 -0.061 0.000 1.182 914 A CA 2.419 54.367 52.037 -0.148 0.000 0.633 914 A CB -1.164 17.792 19.000 -0.073 0.000 0.819 914 A HN 0.604 nan 8.150 nan 0.000 0.448 915 A N -2.842 119.959 122.820 -0.031 0.000 2.066 915 A HA 0.019 4.337 4.320 -0.004 0.000 0.218 915 A C 1.902 179.511 177.584 0.042 0.000 1.157 915 A CA 1.653 53.697 52.037 0.013 0.000 0.670 915 A CB -0.041 18.975 19.000 0.027 0.000 0.804 915 A HN 0.489 nan 8.150 nan 0.000 0.453 916 Q N -2.124 117.703 119.800 0.045 0.000 1.985 916 Q HA 0.270 4.608 4.340 -0.004 0.000 0.221 916 Q C 1.625 177.603 176.000 -0.037 0.000 0.728 916 Q CA -0.085 55.756 55.803 0.064 0.000 0.882 916 Q CB -0.172 28.690 28.738 0.207 0.000 1.203 916 Q HN 0.526 nan 8.270 nan 0.000 0.441 917 L N 1.467 122.645 121.223 -0.075 0.000 2.012 917 L HA -0.135 4.203 4.340 -0.004 0.000 0.210 917 L C -0.644 176.138 176.870 -0.147 0.000 1.073 917 L CA 1.860 56.597 54.840 -0.171 0.000 0.748 917 L CB -1.361 40.617 42.059 -0.136 0.000 0.891 917 L HN 0.114 nan 8.230 nan 0.000 0.431 918 P HA -0.198 nan 4.420 nan 0.000 0.216 918 P C 1.446 178.702 177.300 -0.072 0.000 1.153 918 P CA 1.344 64.406 63.100 -0.064 0.000 0.848 918 P CB -0.005 31.672 31.700 -0.038 0.000 0.787 919 K N -0.233 120.125 120.400 -0.071 0.000 2.097 919 K HA -0.126 4.192 4.320 -0.004 0.000 0.206 919 K C 1.966 178.486 176.600 -0.133 0.000 1.049 919 K CA 1.294 57.535 56.287 -0.076 0.000 0.933 919 K CB -0.518 31.958 32.500 -0.041 0.000 0.717 919 K HN 0.050 nan 8.250 nan 0.000 0.442 920 I N 0.856 121.311 120.570 -0.191 0.000 2.233 920 I HA -0.268 3.900 4.170 -0.004 0.000 0.243 920 I C 2.208 178.223 176.117 -0.170 0.000 1.093 920 I CA 0.902 62.045 61.300 -0.262 0.000 1.380 920 I CB -0.155 37.612 38.000 -0.388 0.000 1.067 920 I HN 0.163 nan 8.210 nan 0.000 0.413 921 L N 0.607 121.747 121.223 -0.138 0.000 2.079 921 L HA -0.220 4.117 4.340 -0.004 0.000 0.210 921 L C 2.662 179.500 176.870 -0.053 0.000 1.081 921 L CA 1.356 56.159 54.840 -0.062 0.000 0.752 921 L CB -0.594 41.440 42.059 -0.041 0.000 0.896 921 L HN 0.266 nan 8.230 nan 0.000 0.433 922 A N -0.516 122.266 122.820 -0.064 0.000 2.172 922 A HA 0.089 4.407 4.320 -0.004 0.000 0.216 922 A C 1.732 179.279 177.584 -0.062 0.000 1.154 922 A CA 0.941 52.947 52.037 -0.053 0.000 0.701 922 A CB -0.648 18.323 19.000 -0.048 0.000 0.789 922 A HN 0.580 nan 8.150 nan 0.000 0.465 923 G N -1.810 106.938 108.800 -0.086 0.000 2.147 923 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.244 923 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.244 923 G C 0.289 175.128 174.900 -0.103 0.000 1.005 923 G CA 0.443 45.484 45.100 -0.098 0.000 0.713 923 G HN 0.272 nan 8.290 nan 0.000 0.515 924 M N 0.598 120.134 119.600 -0.106 0.000 3.057 924 M HA 0.410 4.888 4.480 -0.004 0.000 0.246 924 M C 0.809 177.040 176.300 -0.114 0.000 1.289 924 M CA -0.074 55.172 55.300 -0.089 0.000 1.161 924 M CB -0.896 31.666 32.600 -0.063 0.000 1.302 924 M HN 0.777 nan 8.290 nan 0.000 0.483 925 V N -1.950 117.866 119.914 -0.163 0.000 3.165 925 V HA 0.673 4.790 4.120 -0.004 0.000 0.309 925 V C -0.872 175.123 176.094 -0.164 0.000 1.267 925 V CA -1.312 60.867 62.300 -0.202 0.000 1.067 925 V CB 2.821 34.363 31.823 -0.470 0.000 1.082 925 V HN 0.291 nan 8.190 nan 0.000 0.451 926 K N 2.009 122.327 120.400 -0.137 0.000 2.464 926 K HA 0.616 4.933 4.320 -0.004 0.000 0.252 926 K C -2.844 173.668 176.600 -0.147 0.000 1.000 926 K CA -1.911 54.304 56.287 -0.120 0.000 0.951 926 K CB 1.463 33.920 32.500 -0.072 0.000 1.183 926 K HN 0.595 nan 8.250 nan 0.000 0.445 927 P HA 0.021 nan 4.420 nan 0.000 0.271 927 P C -0.896 176.275 177.300 -0.215 0.000 1.216 927 P CA -0.023 62.857 63.100 -0.366 0.000 0.771 927 P CB 0.570 31.828 31.700 -0.737 0.000 0.864 928 L N 4.132 125.297 121.223 -0.097 0.000 2.276 928 L HA 0.386 4.723 4.340 -0.004 0.000 0.286 928 L C 0.214 176.986 176.870 -0.164 0.000 1.061 928 L CA -0.430 54.341 54.840 -0.114 0.000 0.807 928 L CB 0.228 42.233 42.059 -0.090 0.000 1.177 928 L HN 0.190 nan 8.230 nan 0.000 0.429 929 L N 2.646 123.749 121.223 -0.199 0.000 2.334 929 L HA 0.359 4.697 4.340 -0.004 0.000 0.276 929 L C 0.340 177.015 176.870 -0.325 0.000 1.014 929 L CA -0.464 54.275 54.840 -0.168 0.000 0.815 929 L CB 1.904 43.941 42.059 -0.035 0.000 1.268 929 L HN 0.497 nan 8.230 nan 0.000 0.428 930 F N -0.048 119.801 119.950 -0.168 0.000 2.367 930 F HA 0.037 4.561 4.527 -0.005 0.000 0.298 930 F C 0.992 176.435 175.800 -0.595 0.000 1.094 930 F CA 0.511 58.266 58.000 -0.409 0.000 1.409 930 F CB 0.128 38.759 39.000 -0.616 0.000 1.064 930 F HN 0.414 nan 8.300 nan 0.000 0.528 931 H N -1.258 117.910 119.070 0.164 0.000 2.851 931 H HA 0.457 5.011 4.556 -0.004 0.000 0.372 931 H C 0.785 176.169 175.328 0.094 0.000 1.158 931 H CA -0.221 55.909 56.048 0.137 0.000 1.159 931 H CB 1.330 31.166 29.762 0.123 0.000 1.757 931 H HN -0.107 nan 8.280 nan 0.000 0.546 932 K N 1.635 122.167 120.400 0.220 0.000 2.015 932 K HA 0.460 4.777 4.320 -0.004 0.000 0.215 932 K C 0.959 177.639 176.600 0.134 0.000 1.027 932 K CA 1.978 58.346 56.287 0.135 0.000 0.960 932 K CB -0.363 32.200 32.500 0.106 0.000 0.798 932 K HN 0.947 nan 8.250 nan 0.000 0.447 933 K N 0.000 120.477 120.400 0.129 0.000 2.780 933 K HA 0.000 4.318 4.320 -0.004 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