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 1e3k_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 GMVKPLLFH 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 0.000 176.880 176.870 0.017 0.000 1.165 683 L CA 0.000 54.848 54.840 0.013 0.000 0.813 683 L CB 0.000 42.066 42.059 0.011 0.000 0.961 684 I N 1.027 121.608 120.570 0.018 0.000 2.784 684 I HA 0.122 4.295 4.170 0.006 0.000 0.274 684 I C -2.659 173.470 176.117 0.019 0.000 1.578 684 I CA -0.751 60.563 61.300 0.022 0.000 1.200 684 I CB 0.746 38.762 38.000 0.027 0.000 1.592 684 I HN -0.113 nan 8.210 nan 0.000 0.409 685 P HA 0.003 nan 4.420 nan 0.000 0.261 685 P C -1.856 175.455 177.300 0.019 0.000 1.158 685 P CA -0.314 62.795 63.100 0.015 0.000 0.758 685 P CB 0.205 31.916 31.700 0.019 0.000 0.763 686 P HA -0.228 nan 4.420 nan 0.000 0.216 686 P C 1.583 178.897 177.300 0.024 0.000 1.167 686 P CA 1.125 64.233 63.100 0.013 0.000 0.914 686 P CB -0.148 31.552 31.700 0.001 0.000 0.793 687 L N -0.758 120.480 121.223 0.026 0.000 2.083 687 L HA -0.119 4.225 4.340 0.006 0.000 0.209 687 L C 2.131 179.047 176.870 0.076 0.000 1.083 687 L CA 1.623 56.494 54.840 0.051 0.000 0.752 687 L CB -1.286 40.795 42.059 0.037 0.000 0.899 687 L HN -0.068 nan 8.230 nan 0.000 0.433 688 I N -0.347 120.260 120.570 0.062 0.000 2.286 688 I HA -0.291 3.883 4.170 0.006 0.000 0.248 688 I C 1.873 178.023 176.117 0.056 0.000 1.115 688 I CA 1.149 62.485 61.300 0.061 0.000 1.392 688 I CB -0.741 37.289 38.000 0.051 0.000 1.065 688 I HN 0.359 nan 8.210 nan 0.000 0.418 689 N N 1.116 119.844 118.700 0.047 0.000 2.270 689 N HA -0.119 4.624 4.740 0.006 0.000 0.181 689 N C 1.930 177.473 175.510 0.055 0.000 1.016 689 N CA 1.022 54.100 53.050 0.047 0.000 0.870 689 N CB -0.209 38.300 38.487 0.037 0.000 0.979 689 N HN 0.287 nan 8.380 nan 0.000 0.431 690 L N 1.183 122.440 121.223 0.056 0.000 2.109 690 L HA 0.026 4.370 4.340 0.006 0.000 0.207 690 L C 2.060 178.978 176.870 0.079 0.000 1.086 690 L CA 0.974 55.849 54.840 0.058 0.000 0.760 690 L CB -0.320 41.769 42.059 0.049 0.000 0.910 690 L HN 0.010 nan 8.230 nan 0.000 0.437 691 L N -1.735 119.543 121.223 0.092 0.000 2.017 691 L HA -0.230 4.113 4.340 0.006 0.000 0.208 691 L C 2.528 179.474 176.870 0.127 0.000 1.073 691 L CA 1.314 56.227 54.840 0.120 0.000 0.745 691 L CB -0.666 41.462 42.059 0.115 0.000 0.894 691 L HN 0.321 nan 8.230 nan 0.000 0.432 692 M N 0.615 120.270 119.600 0.093 0.000 2.255 692 M HA -0.282 4.201 4.480 0.006 0.000 0.260 692 M C 2.649 179.010 176.300 0.102 0.000 1.069 692 M CA 2.566 57.919 55.300 0.088 0.000 1.089 692 M CB -0.533 32.107 32.600 0.067 0.000 1.269 692 M HN 0.361 nan 8.290 nan 0.000 0.434 693 S N 0.331 116.085 115.700 0.090 0.000 2.402 693 S HA -0.180 4.294 4.470 0.006 0.000 0.233 693 S C 1.825 176.494 174.600 0.116 0.000 1.030 693 S CA 1.657 59.911 58.200 0.090 0.000 1.003 693 S CB -1.517 61.725 63.200 0.070 0.000 0.813 693 S HN 0.768 nan 8.310 nan 0.000 0.477 694 I N -0.667 119.989 120.570 0.144 0.000 3.291 694 I HA 0.243 4.417 4.170 0.006 0.000 0.279 694 I C 0.627 176.936 176.117 0.321 0.000 1.294 694 I CA 0.094 61.508 61.300 0.190 0.000 1.428 694 I CB -0.471 37.604 38.000 0.124 0.000 1.070 694 I HN 0.012 nan 8.210 nan 0.000 0.478 695 E N 3.821 124.179 120.200 0.264 0.000 2.351 695 E HA 0.226 4.580 4.350 0.006 0.000 0.266 695 E C -2.069 174.617 176.600 0.143 0.000 1.031 695 E CA -1.856 54.669 56.400 0.208 0.000 0.911 695 E CB 0.303 30.088 29.700 0.141 0.000 0.986 695 E HN 0.225 nan 8.360 nan 0.000 0.446 696 P HA 0.018 nan 4.420 nan 0.000 0.271 696 P C -0.640 176.709 177.300 0.081 0.000 1.233 696 P CA -0.008 63.150 63.100 0.097 0.000 0.795 696 P CB 0.504 32.241 31.700 0.061 0.000 0.936 697 D N -0.555 119.895 120.400 0.084 0.000 2.253 697 D HA 0.138 4.781 4.640 0.006 0.000 0.249 697 D C -0.249 176.087 176.300 0.059 0.000 1.049 697 D CA -0.407 53.639 54.000 0.078 0.000 0.929 697 D CB 1.495 42.348 40.800 0.088 0.000 1.176 697 D HN 0.076 nan 8.370 nan 0.000 0.437 698 V N 3.096 123.031 119.914 0.035 0.000 2.814 698 V HA 0.001 4.124 4.120 0.006 0.000 0.307 698 V C -0.394 175.641 176.094 -0.099 0.000 1.089 698 V CA 0.196 62.475 62.300 -0.034 0.000 1.212 698 V CB 0.167 31.961 31.823 -0.048 0.000 0.912 698 V HN 0.274 nan 8.190 nan 0.000 0.497 699 I N 7.446 127.943 120.570 -0.123 0.000 2.355 699 I HA 0.344 4.518 4.170 0.006 0.000 0.288 699 I C -0.226 175.784 176.117 -0.178 0.000 0.999 699 I CA -0.446 60.823 61.300 -0.052 0.000 1.163 699 I CB 0.837 38.856 38.000 0.033 0.000 1.316 699 I HN 0.636 nan 8.210 nan 0.000 0.454 700 Y N 3.493 123.822 120.300 0.049 0.000 2.457 700 Y HA 0.182 4.735 4.550 0.006 0.000 0.341 700 Y C 1.600 177.518 175.900 0.031 0.000 1.240 700 Y CA 0.106 58.225 58.100 0.032 0.000 1.437 700 Y CB 0.707 39.184 38.460 0.029 0.000 1.328 700 Y HN 0.684 nan 8.280 nan 0.000 0.588 701 A N 1.889 124.817 122.820 0.180 0.000 2.067 701 A HA 0.204 4.527 4.320 0.006 0.000 0.217 701 A C 1.922 179.588 177.584 0.136 0.000 1.156 701 A CA 0.789 52.900 52.037 0.122 0.000 0.683 701 A CB -1.207 17.835 19.000 0.071 0.000 0.808 701 A HN 1.438 nan 8.150 nan 0.000 0.455 702 G N -0.758 108.136 108.800 0.157 0.000 2.249 702 G HA2 -0.309 3.654 3.960 0.006 0.000 0.273 702 G HA3 -0.309 3.654 3.960 0.006 0.000 0.273 702 G C 0.110 175.061 174.900 0.084 0.000 1.036 702 G CA 0.646 45.800 45.100 0.090 0.000 0.824 702 G HN 1.011 nan 8.290 nan 0.000 0.504 703 H N -0.297 118.782 119.070 0.016 0.000 2.483 703 H HA 0.401 4.960 4.556 0.006 0.000 0.338 703 H C 0.985 176.310 175.328 -0.006 0.000 1.152 703 H CA 0.025 56.072 56.048 -0.001 0.000 1.264 703 H CB 1.665 31.424 29.762 -0.006 0.000 1.510 703 H HN 0.075 nan 8.280 nan 0.000 0.530 704 D N 1.847 121.638 120.400 -1.015 0.000 2.077 704 D HA -0.180 4.464 4.640 0.006 0.000 0.196 704 D C 0.787 176.931 176.300 -0.259 0.000 0.986 704 D CA 1.314 55.029 54.000 -0.475 0.000 0.829 704 D CB 0.140 40.732 40.800 -0.346 0.000 0.983 704 D HN 0.727 nan 8.370 nan 0.000 0.453 705 N N -1.398 117.188 118.700 -0.190 0.000 2.889 705 N HA -0.260 4.484 4.740 0.006 0.000 0.234 705 N C 1.323 176.836 175.510 0.005 0.000 0.915 705 N CA 1.793 54.885 53.050 0.071 0.000 1.025 705 N CB -1.498 37.074 38.487 0.141 0.000 1.073 705 N HN 0.539 nan 8.380 nan 0.000 0.613 706 T N -2.494 112.037 114.554 -0.040 0.000 2.809 706 T HA 0.004 4.358 4.350 0.006 0.000 0.260 706 T C 1.020 175.704 174.700 -0.026 0.000 1.039 706 T CA 0.615 62.698 62.100 -0.027 0.000 1.141 706 T CB 0.308 69.156 68.868 -0.034 0.000 0.869 706 T HN 0.031 nan 8.240 nan 0.000 0.437 707 K N 2.697 123.066 120.400 -0.052 0.000 2.455 707 K HA 0.148 4.471 4.320 0.006 0.000 0.269 707 K C -2.516 174.080 176.600 -0.007 0.000 0.972 707 K CA -0.926 55.339 56.287 -0.038 0.000 0.938 707 K CB -0.090 32.372 32.500 -0.063 0.000 0.931 707 K HN 0.263 nan 8.250 nan 0.000 0.507 708 P HA 0.106 nan 4.420 nan 0.000 0.287 708 P C -1.042 176.272 177.300 0.023 0.000 1.307 708 P CA -0.360 62.747 63.100 0.010 0.000 0.777 708 P CB 0.361 32.062 31.700 0.002 0.000 0.883 709 D N 2.020 122.448 120.400 0.046 0.000 2.923 709 D HA -0.040 4.604 4.640 0.006 0.000 0.220 709 D C 0.870 177.197 176.300 0.046 0.000 1.099 709 D CA 1.193 55.234 54.000 0.068 0.000 0.807 709 D CB 0.406 41.230 40.800 0.040 0.000 1.155 709 D HN 0.346 nan 8.370 nan 0.000 0.524 710 T N -1.509 113.078 114.554 0.056 0.000 2.936 710 T HA 0.352 4.706 4.350 0.006 0.000 0.282 710 T C 1.406 176.150 174.700 0.072 0.000 1.003 710 T CA -0.319 61.810 62.100 0.048 0.000 1.005 710 T CB 1.632 70.522 68.868 0.037 0.000 1.097 710 T HN 0.207 nan 8.240 nan 0.000 0.532 711 S N 0.498 116.247 115.700 0.081 0.000 2.395 711 S HA -0.113 4.360 4.470 0.006 0.000 0.225 711 S C 2.170 176.855 174.600 0.142 0.000 1.027 711 S CA 1.171 59.452 58.200 0.135 0.000 0.965 711 S CB -1.184 62.108 63.200 0.153 0.000 0.812 711 S HN 0.960 nan 8.310 nan 0.000 0.482 712 S N 1.888 117.642 115.700 0.091 0.000 2.428 712 S HA -0.078 4.396 4.470 0.006 0.000 0.230 712 S C 2.095 176.725 174.600 0.050 0.000 1.014 712 S CA 1.187 59.425 58.200 0.063 0.000 0.957 712 S CB -0.872 62.353 63.200 0.042 0.000 0.784 712 S HN 0.785 nan 8.310 nan 0.000 0.499 713 S N 1.819 117.558 115.700 0.064 0.000 2.362 713 S HA 0.022 4.495 4.470 0.006 0.000 0.221 713 S C 1.846 176.508 174.600 0.104 0.000 1.032 713 S CA 0.740 58.981 58.200 0.068 0.000 0.973 713 S CB -0.840 62.398 63.200 0.064 0.000 0.849 713 S HN 0.369 nan 8.310 nan 0.000 0.465 714 L N 1.481 122.777 121.223 0.121 0.000 1.990 714 L HA -0.024 4.320 4.340 0.006 0.000 0.213 714 L C 2.443 179.334 176.870 0.035 0.000 1.072 714 L CA 1.841 56.734 54.840 0.089 0.000 0.755 714 L CB -0.654 41.490 42.059 0.142 0.000 0.889 714 L HN 0.417 nan 8.230 nan 0.000 0.432 715 L N -1.764 119.486 121.223 0.046 0.000 2.027 715 L HA -0.199 4.145 4.340 0.006 0.000 0.206 715 L C 2.305 179.089 176.870 -0.142 0.000 1.074 715 L CA 1.704 56.500 54.840 -0.074 0.000 0.745 715 L CB -1.004 41.020 42.059 -0.057 0.000 0.898 715 L HN 0.207 nan 8.230 nan 0.000 0.433 716 T N -1.017 113.480 114.554 -0.095 0.000 2.897 716 T HA -0.149 4.204 4.350 0.006 0.000 0.271 716 T C 2.092 176.745 174.700 -0.078 0.000 1.084 716 T CA 1.435 63.466 62.100 -0.116 0.000 1.123 716 T CB -0.058 68.775 68.868 -0.058 0.000 0.865 716 T HN 0.265 nan 8.240 nan 0.000 0.496 717 S N 0.783 116.466 115.700 -0.028 0.000 2.388 717 S HA 0.177 4.651 4.470 0.006 0.000 0.223 717 S C 1.983 176.538 174.600 -0.075 0.000 1.034 717 S CA 0.353 58.556 58.200 0.006 0.000 0.963 717 S CB -0.283 62.978 63.200 0.102 0.000 0.827 717 S HN 0.353 nan 8.310 nan 0.000 0.481 718 L N 1.842 122.975 121.223 -0.151 0.000 2.051 718 L HA -0.242 4.102 4.340 0.006 0.000 0.214 718 L C 2.154 178.942 176.870 -0.136 0.000 1.076 718 L CA 1.139 55.853 54.840 -0.211 0.000 0.758 718 L CB -0.662 41.212 42.059 -0.308 0.000 0.890 718 L HN 0.285 nan 8.230 nan 0.000 0.433 719 N N -0.580 118.017 118.700 -0.171 0.000 2.092 719 N HA -0.187 4.556 4.740 0.006 0.000 0.189 719 N C 1.623 177.081 175.510 -0.087 0.000 1.040 719 N CA 0.971 53.915 53.050 -0.176 0.000 0.845 719 N CB -0.459 37.788 38.487 -0.399 0.000 1.017 719 N HN 0.227 nan 8.380 nan 0.000 0.426 720 Q N 0.558 120.308 119.800 -0.084 0.000 1.992 720 Q HA -0.258 4.086 4.340 0.006 0.000 0.216 720 Q C 1.998 178.000 176.000 0.003 0.000 1.047 720 Q CA 2.589 58.376 55.803 -0.027 0.000 0.899 720 Q CB -0.663 28.067 28.738 -0.012 0.000 1.021 720 Q HN 0.352 nan 8.270 nan 0.000 0.421 721 L N 0.129 121.356 121.223 0.006 0.000 2.043 721 L HA -0.093 4.251 4.340 0.006 0.000 0.212 721 L C 2.054 178.956 176.870 0.052 0.000 1.075 721 L CA 2.741 57.602 54.840 0.036 0.000 0.752 721 L CB -1.244 40.833 42.059 0.030 0.000 0.891 721 L HN 0.388 nan 8.230 nan 0.000 0.432 722 G N -0.789 108.038 108.800 0.045 0.000 2.491 722 G HA2 -0.421 3.543 3.960 0.006 0.000 0.218 722 G HA3 -0.421 3.543 3.960 0.006 0.000 0.218 722 G C 1.410 176.342 174.900 0.053 0.000 1.180 722 G CA 1.023 46.172 45.100 0.082 0.000 0.774 722 G HN 0.553 nan 8.290 nan 0.000 0.562 723 E N 0.713 120.921 120.200 0.013 0.000 2.086 723 E HA -0.199 4.155 4.350 0.006 0.000 0.200 723 E C 2.559 179.177 176.600 0.030 0.000 1.012 723 E CA 1.543 57.944 56.400 0.002 0.000 0.812 723 E CB -0.273 29.426 29.700 -0.001 0.000 0.743 723 E HN 0.505 nan 8.360 nan 0.000 0.453 724 R N -0.395 120.134 120.500 0.047 0.000 2.189 724 R HA -0.029 4.314 4.340 0.006 0.000 0.218 724 R C 2.498 178.842 176.300 0.073 0.000 1.074 724 R CA 1.281 57.418 56.100 0.062 0.000 0.991 724 R CB -0.124 30.219 30.300 0.073 0.000 0.883 724 R HN 0.370 nan 8.270 nan 0.000 0.457 725 Q N -0.105 119.743 119.800 0.080 0.000 2.269 725 Q HA -0.033 4.310 4.340 0.006 0.000 0.201 725 Q C 1.723 177.781 176.000 0.096 0.000 0.946 725 Q CA 0.521 56.380 55.803 0.092 0.000 0.877 725 Q CB 0.203 29.011 28.738 0.117 0.000 0.963 725 Q HN 0.138 nan 8.270 nan 0.000 0.472 726 L N 0.565 121.840 121.223 0.087 0.000 2.068 726 L HA -0.068 4.276 4.340 0.006 0.000 0.204 726 L C 1.928 178.850 176.870 0.088 0.000 1.076 726 L CA 1.368 56.259 54.840 0.085 0.000 0.753 726 L CB -0.733 41.333 42.059 0.012 0.000 0.910 726 L HN 0.222 nan 8.230 nan 0.000 0.439 727 L N -1.318 119.946 121.223 0.069 0.000 2.013 727 L HA -0.307 4.037 4.340 0.006 0.000 0.212 727 L C 2.643 179.577 176.870 0.107 0.000 1.073 727 L CA 1.755 56.643 54.840 0.080 0.000 0.753 727 L CB -0.683 41.415 42.059 0.064 0.000 0.890 727 L HN 0.297 nan 8.230 nan 0.000 0.432 728 S N -0.633 115.130 115.700 0.103 0.000 2.374 728 S HA -0.192 4.281 4.470 0.006 0.000 0.227 728 S C 1.919 176.620 174.600 0.168 0.000 1.037 728 S CA 1.544 59.814 58.200 0.117 0.000 1.024 728 S CB -0.166 63.080 63.200 0.078 0.000 0.861 728 S HN 0.234 nan 8.310 nan 0.000 0.456 729 V N 0.936 120.947 119.914 0.162 0.000 2.332 729 V HA -0.143 3.981 4.120 0.006 0.000 0.248 729 V C 2.332 178.620 176.094 0.324 0.000 1.055 729 V CA 1.771 64.226 62.300 0.259 0.000 1.038 729 V CB -0.724 31.223 31.823 0.206 0.000 0.651 729 V HN 0.380 nan 8.190 nan 0.000 0.450 730 V N 0.364 120.411 119.914 0.221 0.000 2.307 730 V HA -0.272 3.852 4.120 0.006 0.000 0.245 730 V C 2.462 178.672 176.094 0.194 0.000 1.045 730 V CA 2.455 64.873 62.300 0.197 0.000 1.024 730 V CB -0.620 31.288 31.823 0.142 0.000 0.651 730 V HN 0.680 nan 8.190 nan 0.000 0.449 731 K N -0.815 119.697 120.400 0.187 0.000 2.148 731 K HA -0.244 4.079 4.320 0.006 0.000 0.204 731 K C 1.960 178.689 176.600 0.214 0.000 1.050 731 K CA 1.710 58.095 56.287 0.164 0.000 0.942 731 K CB -0.437 32.147 32.500 0.140 0.000 0.724 731 K HN 0.550 nan 8.250 nan 0.000 0.446 732 W N 1.867 123.196 121.300 0.049 0.000 2.379 732 W HA -0.171 4.493 4.660 0.006 0.000 0.307 732 W C 2.055 178.591 176.519 0.029 0.000 1.200 732 W CA 2.360 59.724 57.345 0.032 0.000 1.297 732 W CB -0.578 28.892 29.460 0.016 0.000 1.140 732 W HN 0.217 nan 8.180 nan 0.000 0.507 733 S N 0.521 116.171 115.700 -0.082 0.000 2.400 733 S HA -0.254 4.220 4.470 0.006 0.000 0.232 733 S C 1.699 176.287 174.600 -0.020 0.000 1.025 733 S CA 1.578 59.617 58.200 -0.267 0.000 0.993 733 S CB -0.748 62.426 63.200 -0.044 0.000 0.808 733 S HN 0.413 nan 8.310 nan 0.000 0.478 734 K N 0.899 121.330 120.400 0.052 0.000 2.280 734 K HA 0.098 4.422 4.320 0.006 0.000 0.202 734 K C 1.676 178.275 176.600 -0.000 0.000 1.047 734 K CA 1.180 57.498 56.287 0.051 0.000 0.942 734 K CB -0.158 32.381 32.500 0.066 0.000 0.739 734 K HN 0.331 nan 8.250 nan 0.000 0.457 735 S N 0.290 115.955 115.700 -0.058 0.000 2.523 735 S HA 0.097 4.571 4.470 0.006 0.000 0.217 735 S C -0.067 174.444 174.600 -0.149 0.000 0.996 735 S CA -0.470 57.684 58.200 -0.076 0.000 0.921 735 S CB 0.207 63.370 63.200 -0.062 0.000 0.829 735 S HN 0.087 nan 8.310 nan 0.000 0.495 736 L N 4.968 126.009 121.223 -0.304 0.000 2.559 736 L HA 0.195 4.539 4.340 0.006 0.000 0.274 736 L C -2.315 174.522 176.870 -0.056 0.000 1.205 736 L CA -1.711 52.950 54.840 -0.299 0.000 0.907 736 L CB -0.163 41.569 42.059 -0.544 0.000 1.153 736 L HN -0.015 nan 8.230 nan 0.000 0.490 737 P HA 0.197 nan 4.420 nan 0.000 0.264 737 P C 0.643 177.996 177.300 0.088 0.000 1.229 737 P CA 0.809 63.938 63.100 0.048 0.000 0.780 737 P CB 0.651 32.371 31.700 0.033 0.000 0.808 738 G N 3.977 112.814 108.800 0.062 0.000 2.493 738 G HA2 -0.343 3.620 3.960 0.006 0.000 0.206 738 G HA3 -0.343 3.620 3.960 0.006 0.000 0.206 738 G C 0.754 175.722 174.900 0.112 0.000 1.109 738 G CA 0.016 45.160 45.100 0.073 0.000 0.689 738 G HN 0.384 nan 8.290 nan 0.000 0.516 739 F N 3.212 123.141 119.950 -0.035 0.000 2.225 739 F HA -0.061 4.470 4.527 0.006 0.000 0.302 739 F C 2.657 178.442 175.800 -0.025 0.000 1.068 739 F CA 2.292 60.267 58.000 -0.042 0.000 1.327 739 F CB 0.028 38.967 39.000 -0.102 0.000 1.043 739 F HN 0.487 nan 8.300 nan 0.000 0.506 740 R N -1.191 119.276 120.500 -0.055 0.000 2.334 740 R HA 0.174 4.518 4.340 0.006 0.000 0.216 740 R C 1.065 177.289 176.300 -0.127 0.000 0.905 740 R CA 0.839 56.866 56.100 -0.121 0.000 1.064 740 R CB -0.875 29.396 30.300 -0.049 0.000 1.046 740 R HN 0.258 nan 8.270 nan 0.000 0.508 741 N N 0.636 119.276 118.700 -0.100 0.000 2.412 741 N HA 0.116 4.860 4.740 0.006 0.000 0.184 741 N C -0.224 175.229 175.510 -0.094 0.000 1.101 741 N CA -0.188 52.812 53.050 -0.082 0.000 0.881 741 N CB 0.262 38.721 38.487 -0.045 0.000 0.969 741 N HN 0.078 nan 8.380 nan 0.000 0.459 742 L N 1.297 122.430 121.223 -0.150 0.000 2.439 742 L HA 0.062 4.405 4.340 0.006 0.000 0.269 742 L C 1.089 177.885 176.870 -0.125 0.000 1.179 742 L CA -0.415 54.349 54.840 -0.128 0.000 0.828 742 L CB 0.245 42.158 42.059 -0.243 0.000 1.106 742 L HN 0.353 nan 8.230 nan 0.000 0.467 743 H N 2.652 121.655 119.070 -0.112 0.000 3.134 743 H HA -0.122 4.438 4.556 0.006 0.000 0.326 743 H C 1.087 176.337 175.328 -0.130 0.000 1.017 743 H CA 0.414 56.403 56.048 -0.099 0.000 1.359 743 H CB 0.825 30.544 29.762 -0.070 0.000 1.300 743 H HN 0.515 nan 8.280 nan 0.000 0.596 744 I N 3.850 124.352 120.570 -0.113 0.000 2.113 744 I HA -0.381 3.793 4.170 0.006 0.000 0.242 744 I C 1.697 177.878 176.117 0.106 0.000 1.057 744 I CA 1.830 63.134 61.300 0.007 0.000 1.314 744 I CB -0.537 37.444 38.000 -0.032 0.000 1.022 744 I HN 0.667 nan 8.210 nan 0.000 0.408 745 D N 0.541 121.109 120.400 0.280 0.000 2.117 745 D HA -0.156 4.488 4.640 0.006 0.000 0.198 745 D C 1.831 178.116 176.300 -0.026 0.000 0.982 745 D CA 1.083 55.117 54.000 0.056 0.000 0.828 745 D CB -0.144 40.607 40.800 -0.082 0.000 0.967 745 D HN 0.385 nan 8.370 nan 0.000 0.464 746 D N 0.298 120.679 120.400 -0.033 0.000 2.097 746 D HA -0.114 4.530 4.640 0.006 0.000 0.197 746 D C 2.123 178.397 176.300 -0.043 0.000 0.984 746 D CA 0.753 54.714 54.000 -0.064 0.000 0.826 746 D CB -0.281 40.497 40.800 -0.038 0.000 0.973 746 D HN 0.340 nan 8.370 nan 0.000 0.460 747 Q N 0.006 119.730 119.800 -0.127 0.000 2.170 747 Q HA -0.111 4.233 4.340 0.006 0.000 0.203 747 Q C 2.280 178.364 176.000 0.141 0.000 0.976 747 Q CA 0.842 56.566 55.803 -0.132 0.000 0.858 747 Q CB -0.082 28.287 28.738 -0.615 0.000 0.907 747 Q HN 0.308 nan 8.270 nan 0.000 0.433 748 I N 0.165 120.766 120.570 0.052 0.000 2.202 748 I HA -0.248 3.926 4.170 0.006 0.000 0.242 748 I C 2.250 178.371 176.117 0.007 0.000 1.091 748 I CA 1.362 62.696 61.300 0.057 0.000 1.368 748 I CB -0.715 37.302 38.000 0.027 0.000 1.058 748 I HN 0.100 nan 8.210 nan 0.000 0.410 749 T N 1.423 115.919 114.554 -0.097 0.000 2.665 749 T HA -0.189 4.165 4.350 0.006 0.000 0.268 749 T C 1.896 176.406 174.700 -0.317 0.000 1.035 749 T CA 1.778 63.684 62.100 -0.323 0.000 1.151 749 T CB -0.565 68.043 68.868 -0.433 0.000 0.862 749 T HN 0.245 nan 8.240 nan 0.000 0.438 750 L N -0.170 121.022 121.223 -0.052 0.000 2.156 750 L HA 0.061 4.405 4.340 0.006 0.000 0.208 750 L C 2.328 179.312 176.870 0.190 0.000 1.095 750 L CA 0.806 55.706 54.840 0.100 0.000 0.770 750 L CB -0.671 41.565 42.059 0.296 0.000 0.914 750 L HN 0.232 nan 8.230 nan 0.000 0.439 751 I N -0.544 120.168 120.570 0.236 0.000 2.133 751 I HA -0.271 3.903 4.170 0.006 0.000 0.238 751 I C 2.695 178.980 176.117 0.279 0.000 1.074 751 I CA 1.318 62.762 61.300 0.240 0.000 1.342 751 I CB -0.477 37.666 38.000 0.239 0.000 1.053 751 I HN 0.240 nan 8.210 nan 0.000 0.404 752 Q N -0.029 119.903 119.800 0.220 0.000 2.112 752 Q HA -0.244 4.100 4.340 0.006 0.000 0.206 752 Q C 2.322 178.665 176.000 0.572 0.000 0.987 752 Q CA 1.795 57.794 55.803 0.326 0.000 0.858 752 Q CB -0.389 28.461 28.738 0.186 0.000 0.905 752 Q HN 0.511 nan 8.270 nan 0.000 0.420 753 Y N 0.393 120.837 120.300 0.239 0.000 2.274 753 Y HA -0.120 4.435 4.550 0.008 0.000 0.290 753 Y C 2.464 178.453 175.900 0.147 0.000 1.145 753 Y CA 1.260 59.455 58.100 0.159 0.000 1.203 753 Y CB -0.693 37.819 38.460 0.087 0.000 0.984 753 Y HN 0.172 nan 8.280 nan 0.000 0.533 754 S N -0.690 115.198 115.700 0.314 0.000 2.554 754 S HA 0.005 4.479 4.470 0.006 0.000 0.226 754 S C 1.511 176.204 174.600 0.156 0.000 0.980 754 S CA -0.441 57.868 58.200 0.181 0.000 0.939 754 S CB -0.944 62.347 63.200 0.152 0.000 0.832 754 S HN 0.559 nan 8.310 nan 0.000 0.486 755 W N 1.515 122.909 121.300 0.156 0.000 2.329 755 W HA -0.127 4.537 4.660 0.007 0.000 0.324 755 W C 1.644 178.247 176.519 0.139 0.000 1.222 755 W CA 1.005 58.429 57.345 0.131 0.000 1.270 755 W CB -1.591 27.941 29.460 0.120 0.000 1.167 755 W HN 0.358 nan 8.180 nan 0.000 0.467 756 M N 2.511 121.639 119.600 -0.786 0.000 2.151 756 M HA -0.298 4.186 4.480 0.006 0.000 0.256 756 M C 2.831 179.028 176.300 -0.173 0.000 1.072 756 M CA 3.606 58.577 55.300 -0.549 0.000 1.090 756 M CB -1.027 31.190 32.600 -0.638 0.000 1.294 756 M HN 0.253 nan 8.290 nan 0.000 0.415 757 S N -0.481 115.131 115.700 -0.146 0.000 2.368 757 S HA -0.141 4.332 4.470 0.006 0.000 0.225 757 S C 2.000 176.628 174.600 0.046 0.000 1.030 757 S CA 1.490 59.657 58.200 -0.055 0.000 0.999 757 S CB -0.844 62.323 63.200 -0.055 0.000 0.844 757 S HN 0.585 nan 8.310 nan 0.000 0.459 758 L N 0.314 121.570 121.223 0.054 0.000 1.971 758 L HA -0.160 4.184 4.340 0.006 0.000 0.215 758 L C 3.015 179.980 176.870 0.157 0.000 1.072 758 L CA 2.253 57.148 54.840 0.091 0.000 0.758 758 L CB -0.534 41.569 42.059 0.073 0.000 0.889 758 L HN 0.384 nan 8.230 nan 0.000 0.433 759 M N -1.195 118.505 119.600 0.167 0.000 2.106 759 M HA -0.254 4.230 4.480 0.006 0.000 0.259 759 M C 2.245 178.664 176.300 0.198 0.000 1.068 759 M CA 1.592 57.011 55.300 0.198 0.000 1.100 759 M CB -0.195 32.551 32.600 0.243 0.000 1.351 759 M HN 0.107 nan 8.290 nan 0.000 0.404 760 V N -0.714 119.298 119.914 0.164 0.000 2.283 760 V HA -0.264 3.860 4.120 0.006 0.000 0.243 760 V C 2.006 178.231 176.094 0.220 0.000 1.039 760 V CA 1.783 64.173 62.300 0.151 0.000 1.016 760 V CB -0.498 31.374 31.823 0.081 0.000 0.650 760 V HN 0.431 nan 8.190 nan 0.000 0.449 761 F N 1.583 121.592 119.950 0.099 0.000 2.176 761 F HA -0.190 4.340 4.527 0.006 0.000 0.301 761 F C 1.987 178.062 175.800 0.457 0.000 1.071 761 F CA 1.823 59.959 58.000 0.228 0.000 1.289 761 F CB -0.806 38.280 39.000 0.144 0.000 1.028 761 F HN 0.216 nan 8.300 nan 0.000 0.494 762 G N -1.067 107.944 108.800 0.352 0.000 2.510 762 G HA2 -0.077 3.886 3.960 0.006 0.000 0.212 762 G HA3 -0.077 3.886 3.960 0.006 0.000 0.212 762 G C 1.506 176.544 174.900 0.230 0.000 1.151 762 G CA 0.492 45.809 45.100 0.362 0.000 0.817 762 G HN 0.373 nan 8.290 nan 0.000 0.534 763 L N 2.160 123.475 121.223 0.153 0.000 1.991 763 L HA -0.020 4.323 4.340 0.006 0.000 0.221 763 L C 2.660 179.543 176.870 0.023 0.000 1.079 763 L CA 2.903 57.756 54.840 0.020 0.000 0.778 763 L CB -1.188 40.812 42.059 -0.098 0.000 0.893 763 L HN 0.195 nan 8.230 nan 0.000 0.437 764 G N -0.617 108.197 108.800 0.023 0.000 2.759 764 G HA2 -0.423 3.541 3.960 0.006 0.000 0.224 764 G HA3 -0.423 3.541 3.960 0.006 0.000 0.224 764 G C 1.473 176.535 174.900 0.271 0.000 1.173 764 G CA 1.340 46.434 45.100 -0.011 0.000 0.770 764 G HN 0.748 nan 8.290 nan 0.000 0.626 765 W N 1.029 122.384 121.300 0.092 0.000 2.408 765 W HA 0.027 4.690 4.660 0.005 0.000 0.311 765 W C 2.725 179.190 176.519 -0.091 0.000 1.190 765 W CA 1.134 58.376 57.345 -0.172 0.000 1.321 765 W CB -0.210 28.620 29.460 -1.049 0.000 1.143 765 W HN 0.176 nan 8.180 nan 0.000 0.501 766 R N 0.292 120.758 120.500 -0.056 0.000 2.127 766 R HA -0.152 4.192 4.340 0.006 0.000 0.238 766 R C 2.562 178.816 176.300 -0.077 0.000 1.134 766 R CA 2.032 58.103 56.100 -0.049 0.000 0.975 766 R CB -0.378 30.013 30.300 0.152 0.000 0.865 766 R HN 0.064 nan 8.270 nan 0.000 0.447 767 S N -0.715 114.982 115.700 -0.005 0.000 2.377 767 S HA -0.116 4.357 4.470 0.006 0.000 0.223 767 S C 1.434 176.031 174.600 -0.005 0.000 1.030 767 S CA 0.718 58.937 58.200 0.032 0.000 0.970 767 S CB -0.205 63.022 63.200 0.044 0.000 0.830 767 S HN 0.446 nan 8.310 nan 0.000 0.473 768 Y N 2.436 122.640 120.300 -0.160 0.000 2.242 768 Y HA -0.011 4.543 4.550 0.007 0.000 0.291 768 Y C 2.027 177.652 175.900 -0.459 0.000 1.137 768 Y CA 1.418 59.378 58.100 -0.234 0.000 1.181 768 Y CB -0.172 38.212 38.460 -0.126 0.000 0.989 768 Y HN -0.013 nan 8.280 nan 0.000 0.527 769 K N -0.466 119.374 120.400 -0.934 0.000 2.002 769 K HA -0.193 4.131 4.320 0.006 0.000 0.209 769 K C 1.913 178.044 176.600 -0.782 0.000 1.048 769 K CA 1.879 57.524 56.287 -1.070 0.000 0.930 769 K CB -0.555 31.225 32.500 -1.201 0.000 0.714 769 K HN 0.532 nan 8.250 nan 0.000 0.438 770 H N -0.780 117.973 119.070 -0.529 0.000 2.525 770 H HA 0.019 4.579 4.556 0.006 0.000 0.275 770 H C 1.406 176.568 175.328 -0.278 0.000 0.984 770 H CA 1.247 57.024 56.048 -0.452 0.000 1.264 770 H CB 0.667 29.959 29.762 -0.784 0.000 1.432 770 H HN 0.067 nan 8.280 nan 0.000 0.549 771 V N -4.376 115.490 119.914 -0.079 0.000 3.486 771 V HA 0.372 4.496 4.120 0.006 0.000 0.335 771 V C 0.689 176.780 176.094 -0.004 0.000 1.506 771 V CA 0.088 62.387 62.300 -0.003 0.000 1.206 771 V CB 0.625 32.496 31.823 0.080 0.000 1.049 771 V HN 0.165 nan 8.190 nan 0.000 0.502 772 S N 0.344 115.999 115.700 -0.075 0.000 2.659 772 S HA -0.122 4.352 4.470 0.006 0.000 0.264 772 S C 1.659 176.276 174.600 0.029 0.000 1.310 772 S CA 1.350 59.510 58.200 -0.067 0.000 1.262 772 S CB -1.436 61.739 63.200 -0.041 0.000 1.548 772 S HN 2.561 nan 8.310 nan 0.000 0.657 773 G N -0.187 108.663 108.800 0.083 0.000 2.176 773 G HA2 -0.255 3.709 3.960 0.006 0.000 0.232 773 G HA3 -0.255 3.709 3.960 0.006 0.000 0.232 773 G C 0.184 175.256 174.900 0.286 0.000 0.986 773 G CA 0.556 45.756 45.100 0.167 0.000 0.643 773 G HN 0.495 nan 8.290 nan 0.000 0.522 774 Q N -0.476 119.471 119.800 0.244 0.000 2.247 774 Q HA 0.554 4.897 4.340 0.006 0.000 0.204 774 Q C 0.976 177.197 176.000 0.369 0.000 0.872 774 Q CA 0.562 56.572 55.803 0.345 0.000 0.951 774 Q CB 0.352 29.203 28.738 0.189 0.000 1.099 774 Q HN 0.724 nan 8.270 nan 0.000 0.501 775 M N 0.037 119.763 119.600 0.211 0.000 2.520 775 M HA 0.347 4.831 4.480 0.006 0.000 0.280 775 M C -1.307 174.907 176.300 -0.144 0.000 1.232 775 M CA -0.637 54.633 55.300 -0.050 0.000 0.892 775 M CB 2.411 35.011 32.600 -0.000 0.000 1.728 775 M HN -0.141 nan 8.290 nan 0.000 0.475 776 L N 2.165 123.197 121.223 -0.318 0.000 2.325 776 L HA 0.209 4.553 4.340 0.006 0.000 0.284 776 L C -0.794 175.890 176.870 -0.311 0.000 1.089 776 L CA -0.148 54.462 54.840 -0.382 0.000 0.836 776 L CB -0.011 41.682 42.059 -0.610 0.000 1.184 776 L HN 0.560 nan 8.230 nan 0.000 0.444 777 Y N 4.009 124.106 120.300 -0.339 0.000 2.849 777 Y HA 0.216 4.769 4.550 0.006 0.000 0.356 777 Y C 0.825 176.591 175.900 -0.222 0.000 1.236 777 Y CA -0.508 57.467 58.100 -0.208 0.000 1.508 777 Y CB -0.166 38.204 38.460 -0.149 0.000 1.619 777 Y HN 0.486 nan 8.280 nan 0.000 0.513 778 F N 1.783 121.646 119.950 -0.145 0.000 2.065 778 F HA -0.126 4.405 4.527 0.005 0.000 0.298 778 F C 1.586 177.284 175.800 -0.170 0.000 1.112 778 F CA 1.667 59.602 58.000 -0.108 0.000 1.212 778 F CB -0.529 38.411 39.000 -0.100 0.000 0.975 778 F HN 0.373 nan 8.300 nan 0.000 0.476 779 A N -1.934 120.770 122.820 -0.193 0.000 2.569 779 A HA 0.536 4.859 4.320 0.006 0.000 0.290 779 A C -1.988 175.145 177.584 -0.751 0.000 1.136 779 A CA -1.136 50.704 52.037 -0.328 0.000 0.710 779 A CB 0.423 19.347 19.000 -0.127 0.000 1.303 779 A HN -0.086 nan 8.150 nan 0.000 0.413 780 P HA -0.224 nan 4.420 nan 0.000 0.217 780 P C 0.584 177.801 177.300 -0.139 0.000 1.162 780 P CA 2.131 65.075 63.100 -0.260 0.000 0.901 780 P CB -0.162 31.479 31.700 -0.100 0.000 0.793 781 D N -1.602 118.819 120.400 0.035 0.000 2.336 781 D HA 0.006 4.650 4.640 0.006 0.000 0.229 781 D C 0.152 176.439 176.300 -0.023 0.000 1.061 781 D CA 0.139 54.185 54.000 0.077 0.000 0.875 781 D CB -0.429 40.509 40.800 0.229 0.000 0.904 781 D HN 0.135 nan 8.370 nan 0.000 0.525 782 L N 1.250 122.385 121.223 -0.145 0.000 2.490 782 L HA 0.420 4.764 4.340 0.006 0.000 0.256 782 L C -1.255 175.520 176.870 -0.158 0.000 1.089 782 L CA -0.659 54.089 54.840 -0.154 0.000 0.916 782 L CB 1.033 43.010 42.059 -0.137 0.000 1.188 782 L HN -0.075 nan 8.230 nan 0.000 0.476 783 I N 4.169 124.642 120.570 -0.163 0.000 2.354 783 I HA 0.341 4.515 4.170 0.006 0.000 0.292 783 I C -0.515 175.560 176.117 -0.070 0.000 0.989 783 I CA -0.574 60.633 61.300 -0.156 0.000 1.188 783 I CB 1.539 39.433 38.000 -0.176 0.000 1.342 783 I HN 0.241 nan 8.210 nan 0.000 0.457 784 L N 6.638 127.840 121.223 -0.036 0.000 2.265 784 L HA 0.308 4.652 4.340 0.006 0.000 0.289 784 L C 0.029 176.794 176.870 -0.175 0.000 1.033 784 L CA -0.631 54.161 54.840 -0.080 0.000 0.814 784 L CB 0.929 42.965 42.059 -0.038 0.000 1.203 784 L HN 0.680 nan 8.230 nan 0.000 0.423 785 N N 1.850 120.461 118.700 -0.149 0.000 2.364 785 N HA 0.001 4.745 4.740 0.006 0.000 0.264 785 N C 0.576 175.969 175.510 -0.195 0.000 1.263 785 N CA -0.428 52.524 53.050 -0.164 0.000 0.959 785 N CB 0.678 39.118 38.487 -0.077 0.000 1.204 785 N HN 0.487 nan 8.380 nan 0.000 0.550 786 E N -1.298 118.813 120.200 -0.149 0.000 2.152 786 E HA -0.204 4.150 4.350 0.006 0.000 0.192 786 E C 1.158 177.676 176.600 -0.137 0.000 0.983 786 E CA 0.675 57.008 56.400 -0.112 0.000 0.818 786 E CB 0.098 29.816 29.700 0.029 0.000 0.758 786 E HN 0.552 nan 8.360 nan 0.000 0.467 787 Q N 0.820 120.552 119.800 -0.113 0.000 1.803 787 Q HA -0.190 4.154 4.340 0.006 0.000 0.284 787 Q C 1.912 177.829 176.000 -0.138 0.000 1.004 787 Q CA 1.752 57.485 55.803 -0.117 0.000 0.889 787 Q CB -0.400 28.293 28.738 -0.076 0.000 0.949 787 Q HN 0.069 nan 8.270 nan 0.000 0.418 788 R N -0.614 119.816 120.500 -0.117 0.000 2.301 788 R HA -0.327 4.016 4.340 0.006 0.000 0.250 788 R C 2.223 178.415 176.300 -0.180 0.000 1.102 788 R CA 2.386 58.409 56.100 -0.129 0.000 0.933 788 R CB -0.626 29.605 30.300 -0.115 0.000 0.955 788 R HN 0.423 nan 8.270 nan 0.000 0.439 789 M N 0.240 119.727 119.600 -0.189 0.000 4.445 789 M HA -0.351 4.132 4.480 0.006 0.000 0.311 789 M C 2.242 178.413 176.300 -0.215 0.000 1.024 789 M CA 2.614 57.810 55.300 -0.173 0.000 1.049 789 M CB -0.835 31.724 32.600 -0.069 0.000 1.151 789 M HN 0.266 nan 8.290 nan 0.000 0.720 790 K N 0.373 120.549 120.400 -0.372 0.000 2.324 790 K HA -0.293 4.031 4.320 0.006 0.000 0.215 790 K C 0.561 177.005 176.600 -0.261 0.000 0.924 790 K CA 2.680 58.678 56.287 -0.481 0.000 0.953 790 K CB -0.937 31.357 32.500 -0.344 0.000 1.058 790 K HN 0.573 nan 8.250 nan 0.000 0.504 791 E N 0.681 120.771 120.200 -0.182 0.000 2.598 791 E HA 0.101 4.455 4.350 0.006 0.000 0.233 791 E C 0.118 176.654 176.600 -0.107 0.000 1.173 791 E CA 0.114 56.446 56.400 -0.114 0.000 1.473 791 E CB 0.744 30.389 29.700 -0.091 0.000 1.398 791 E HN 0.604 nan 8.360 nan 0.000 0.431 792 S N -1.341 114.273 115.700 -0.142 0.000 2.619 792 S HA 0.016 4.490 4.470 0.006 0.000 0.238 792 S C 1.075 175.614 174.600 -0.100 0.000 1.068 792 S CA 0.348 58.417 58.200 -0.218 0.000 0.926 792 S CB 0.632 63.501 63.200 -0.552 0.000 0.864 792 S HN 0.250 nan 8.310 nan 0.000 0.493 793 S N 0.540 116.242 115.700 0.004 0.000 2.581 793 S HA -0.156 4.317 4.470 0.006 0.000 0.264 793 S C 0.130 174.944 174.600 0.358 0.000 1.362 793 S CA 0.570 58.885 58.200 0.192 0.000 1.150 793 S CB -2.835 60.532 63.200 0.278 0.000 1.424 793 S HN 1.755 nan 8.310 nan 0.000 0.682 794 F N -1.497 118.519 119.950 0.110 0.000 2.769 794 F HA 0.525 5.055 4.527 0.005 0.000 0.341 794 F C 0.588 176.403 175.800 0.025 0.000 1.279 794 F CA -0.558 57.462 58.000 0.035 0.000 1.037 794 F CB -0.825 38.171 39.000 -0.007 0.000 1.333 794 F HN 0.107 nan 8.300 nan 0.000 0.505 795 Y N 1.349 121.560 120.300 -0.147 0.000 2.173 795 Y HA -0.250 4.304 4.550 0.006 0.000 0.282 795 Y C 2.471 178.372 175.900 0.001 0.000 1.192 795 Y CA 2.263 60.299 58.100 -0.108 0.000 1.176 795 Y CB -0.608 37.805 38.460 -0.078 0.000 0.969 795 Y HN 0.394 nan 8.280 nan 0.000 0.519 796 S N -1.044 114.620 115.700 -0.061 0.000 2.436 796 S HA -0.090 4.384 4.470 0.006 0.000 0.228 796 S C 1.933 176.475 174.600 -0.098 0.000 1.014 796 S CA 0.904 59.033 58.200 -0.118 0.000 0.950 796 S CB -0.492 62.716 63.200 0.015 0.000 0.784 796 S HN 0.444 nan 8.310 nan 0.000 0.504 797 L N 1.133 122.326 121.223 -0.050 0.000 2.007 797 L HA 0.013 4.357 4.340 0.006 0.000 0.205 797 L C 2.540 179.408 176.870 -0.004 0.000 1.073 797 L CA 1.710 56.502 54.840 -0.080 0.000 0.744 797 L CB -0.946 40.953 42.059 -0.268 0.000 0.898 797 L HN 0.366 nan 8.230 nan 0.000 0.435 798 C N -0.353 118.992 119.300 0.075 0.000 2.385 798 C HA -0.244 4.220 4.460 0.006 0.000 0.275 798 C C 2.726 177.707 174.990 -0.014 0.000 1.199 798 C CA 1.132 60.174 59.018 0.039 0.000 1.782 798 C CB -1.333 26.380 27.740 -0.045 0.000 2.068 798 C HN 0.543 nan 8.230 nan 0.000 0.471 799 L N 0.168 121.307 121.223 -0.139 0.000 2.042 799 L HA -0.176 4.167 4.340 0.006 0.000 0.210 799 L C 2.696 179.592 176.870 0.042 0.000 1.076 799 L CA 1.890 56.721 54.840 -0.016 0.000 0.749 799 L CB -1.092 40.820 42.059 -0.245 0.000 0.893 799 L HN 0.382 nan 8.230 nan 0.000 0.432 800 T N -0.377 114.169 114.554 -0.013 0.000 2.746 800 T HA -0.194 4.160 4.350 0.006 0.000 0.267 800 T C 1.965 176.674 174.700 0.015 0.000 1.039 800 T CA 1.396 63.490 62.100 -0.010 0.000 1.142 800 T CB -0.165 68.685 68.868 -0.029 0.000 0.866 800 T HN 0.225 nan 8.240 nan 0.000 0.444 801 M N -0.419 119.207 119.600 0.043 0.000 2.065 801 M HA -0.139 4.344 4.480 0.006 0.000 0.259 801 M C 2.195 178.540 176.300 0.076 0.000 1.069 801 M CA 1.635 56.966 55.300 0.051 0.000 1.110 801 M CB -0.701 31.953 32.600 0.090 0.000 1.328 801 M HN 0.334 nan 8.290 nan 0.000 0.405 802 W N 2.125 123.361 121.300 -0.106 0.000 2.336 802 W HA -0.220 4.443 4.660 0.005 0.000 0.277 802 W C 2.224 178.658 176.519 -0.142 0.000 1.211 802 W CA 1.403 58.676 57.345 -0.121 0.000 1.187 802 W CB -0.744 28.659 29.460 -0.095 0.000 1.132 802 W HN 0.391 nan 8.180 nan 0.000 0.562 803 Q N -0.668 119.124 119.800 -0.012 0.000 2.084 803 Q HA -0.227 4.116 4.340 0.006 0.000 0.202 803 Q C 2.147 178.023 176.000 -0.207 0.000 0.978 803 Q CA 2.003 57.730 55.803 -0.127 0.000 0.844 803 Q CB -0.473 28.209 28.738 -0.093 0.000 0.898 803 Q HN 0.259 nan 8.270 nan 0.000 0.426 804 I N 0.924 121.355 120.570 -0.231 0.000 2.099 804 I HA -0.203 3.971 4.170 0.006 0.000 0.239 804 I C -0.683 175.014 176.117 -0.699 0.000 1.066 804 I CA 1.322 62.334 61.300 -0.480 0.000 1.324 804 I CB -2.571 35.175 38.000 -0.422 0.000 1.037 804 I HN 0.093 nan 8.210 nan 0.000 0.401 805 P HA -0.168 nan 4.420 nan 0.000 0.217 805 P C 1.664 178.859 177.300 -0.175 0.000 1.148 805 P CA 1.511 64.481 63.100 -0.216 0.000 0.828 805 P CB -0.177 31.556 31.700 0.054 0.000 0.783 806 Q N -0.726 118.940 119.800 -0.223 0.000 2.212 806 Q HA -0.089 4.254 4.340 0.006 0.000 0.199 806 Q C 1.913 177.807 176.000 -0.176 0.000 0.950 806 Q CA 0.929 56.612 55.803 -0.199 0.000 0.863 806 Q CB -0.447 28.116 28.738 -0.292 0.000 0.944 806 Q HN 0.277 nan 8.270 nan 0.000 0.465 807 E N -0.062 119.998 120.200 -0.234 0.000 2.427 807 E HA -0.050 4.304 4.350 0.006 0.000 0.196 807 E C 1.030 177.611 176.600 -0.033 0.000 1.028 807 E CA 0.438 56.751 56.400 -0.146 0.000 0.864 807 E CB 0.069 29.680 29.700 -0.147 0.000 0.813 807 E HN 0.113 nan 8.360 nan 0.000 0.514 808 F N -1.009 118.764 119.950 -0.296 0.000 2.262 808 F HA 0.036 4.567 4.527 0.007 0.000 0.292 808 F C 2.066 177.408 175.800 -0.762 0.000 1.081 808 F CA 0.292 57.942 58.000 -0.582 0.000 1.355 808 F CB -0.745 37.705 39.000 -0.916 0.000 1.069 808 F HN -0.076 nan 8.300 nan 0.000 0.506 809 V N 0.236 120.002 119.914 -0.247 0.000 2.358 809 V HA -0.246 3.878 4.120 0.006 0.000 0.246 809 V C 2.560 178.655 176.094 0.001 0.000 1.047 809 V CA 1.731 64.048 62.300 0.029 0.000 1.035 809 V CB -0.553 31.339 31.823 0.114 0.000 0.658 809 V HN 0.198 nan 8.190 nan 0.000 0.452 810 K N -0.140 120.237 120.400 -0.038 0.000 2.057 810 K HA -0.091 4.233 4.320 0.006 0.000 0.206 810 K C 1.989 178.585 176.600 -0.007 0.000 1.050 810 K CA 1.480 57.753 56.287 -0.023 0.000 0.935 810 K CB -0.125 32.348 32.500 -0.044 0.000 0.715 810 K HN 0.386 nan 8.250 nan 0.000 0.439 811 L N 0.692 121.907 121.223 -0.013 0.000 2.558 811 L HA 0.024 4.367 4.340 0.006 0.000 0.225 811 L C 0.359 177.235 176.870 0.009 0.000 1.128 811 L CA 0.212 55.057 54.840 0.007 0.000 0.868 811 L CB -0.017 42.061 42.059 0.032 0.000 1.006 811 L HN 0.280 nan 8.230 nan 0.000 0.454 812 Q N 0.465 120.268 119.800 0.005 0.000 2.395 812 Q HA -0.187 4.157 4.340 0.006 0.000 0.326 812 Q C -0.209 175.826 176.000 0.059 0.000 1.302 812 Q CA -0.114 55.730 55.803 0.067 0.000 0.949 812 Q CB -1.260 27.520 28.738 0.071 0.000 1.204 812 Q HN 0.238 nan 8.270 nan 0.000 0.444 813 V N 1.212 121.120 119.914 -0.010 0.000 2.644 813 V HA -0.064 4.060 4.120 0.006 0.000 0.303 813 V C 1.066 177.298 176.094 0.230 0.000 1.058 813 V CA 0.933 63.238 62.300 0.008 0.000 1.228 813 V CB 0.482 32.161 31.823 -0.239 0.000 0.861 813 V HN 0.483 nan 8.190 nan 0.000 0.484 814 S N 3.130 118.934 115.700 0.173 0.000 2.616 814 S HA 0.298 4.772 4.470 0.006 0.000 0.277 814 S C 0.876 175.599 174.600 0.205 0.000 1.234 814 S CA -0.152 58.178 58.200 0.217 0.000 1.028 814 S CB 1.651 64.920 63.200 0.115 0.000 0.988 814 S HN 0.732 nan 8.310 nan 0.000 0.522 815 Q N 1.316 121.270 119.800 0.258 0.000 2.165 815 Q HA -0.286 4.057 4.340 0.006 0.000 0.215 815 Q C 1.510 177.476 176.000 -0.056 0.000 1.010 815 Q CA 2.872 58.666 55.803 -0.014 0.000 0.896 815 Q CB -0.499 28.289 28.738 0.084 0.000 0.956 815 Q HN 0.923 nan 8.270 nan 0.000 0.413 816 E N -0.155 120.054 120.200 0.015 0.000 2.072 816 E HA -0.148 4.206 4.350 0.006 0.000 0.190 816 E C 1.866 178.470 176.600 0.007 0.000 0.982 816 E CA 1.588 58.000 56.400 0.019 0.000 0.803 816 E CB -0.012 29.710 29.700 0.038 0.000 0.755 816 E HN 0.586 nan 8.360 nan 0.000 0.453 817 E N -0.204 120.004 120.200 0.013 0.000 2.158 817 E HA -0.092 4.261 4.350 0.006 0.000 0.191 817 E C 1.708 178.303 176.600 -0.007 0.000 0.982 817 E CA 0.337 56.747 56.400 0.017 0.000 0.823 817 E CB -0.184 29.539 29.700 0.038 0.000 0.766 817 E HN 0.163 nan 8.360 nan 0.000 0.468 818 F N 2.314 122.101 119.950 -0.272 0.000 2.043 818 F HA -0.259 4.272 4.527 0.006 0.000 0.297 818 F C 1.890 177.543 175.800 -0.245 0.000 1.121 818 F CA 1.543 59.296 58.000 -0.411 0.000 1.199 818 F CB -0.370 37.926 39.000 -1.173 0.000 0.968 818 F HN -0.099 nan 8.300 nan 0.000 0.478 819 L N -0.412 120.700 121.223 -0.185 0.000 1.951 819 L HA -0.385 3.959 4.340 0.006 0.000 0.222 819 L C 2.729 179.502 176.870 -0.161 0.000 1.078 819 L CA 1.980 56.708 54.840 -0.187 0.000 0.778 819 L CB -1.372 40.665 42.059 -0.036 0.000 0.893 819 L HN 0.305 nan 8.230 nan 0.000 0.436 820 C N -0.353 118.903 119.300 -0.073 0.000 2.393 820 C HA -0.274 4.189 4.460 0.006 0.000 0.275 820 C C 2.756 177.676 174.990 -0.117 0.000 1.170 820 C CA 1.613 60.599 59.018 -0.053 0.000 1.827 820 C CB -0.969 26.785 27.740 0.025 0.000 2.131 820 C HN 0.523 nan 8.230 nan 0.000 0.474 821 M N -0.524 118.981 119.600 -0.159 0.000 2.501 821 M HA 0.025 4.508 4.480 0.006 0.000 0.261 821 M C 1.987 178.065 176.300 -0.369 0.000 1.129 821 M CA 0.895 56.066 55.300 -0.215 0.000 1.126 821 M CB -0.426 32.059 32.600 -0.192 0.000 1.359 821 M HN 0.275 nan 8.290 nan 0.000 0.471 822 K N 1.284 121.460 120.400 -0.374 0.000 2.026 822 K HA -0.114 4.210 4.320 0.006 0.000 0.208 822 K C 1.716 178.185 176.600 -0.218 0.000 1.048 822 K CA 1.519 57.567 56.287 -0.398 0.000 0.929 822 K CB -0.127 31.998 32.500 -0.625 0.000 0.713 822 K HN 0.128 nan 8.250 nan 0.000 0.439 823 V N 1.821 121.633 119.914 -0.171 0.000 2.287 823 V HA -0.270 3.853 4.120 0.006 0.000 0.248 823 V C 2.377 178.364 176.094 -0.177 0.000 1.053 823 V CA 1.804 63.984 62.300 -0.200 0.000 1.027 823 V CB -0.429 31.022 31.823 -0.620 0.000 0.646 823 V HN 0.359 nan 8.190 nan 0.000 0.447 824 L N -0.760 120.374 121.223 -0.148 0.000 2.051 824 L HA -0.263 4.081 4.340 0.006 0.000 0.214 824 L C 2.435 179.299 176.870 -0.010 0.000 1.076 824 L CA 1.625 56.453 54.840 -0.020 0.000 0.758 824 L CB -0.541 41.549 42.059 0.052 0.000 0.890 824 L HN 0.335 nan 8.230 nan 0.000 0.433 825 L N -0.781 120.367 121.223 -0.125 0.000 2.079 825 L HA -0.256 4.088 4.340 0.006 0.000 0.210 825 L C 2.558 179.438 176.870 0.016 0.000 1.081 825 L CA 0.984 55.772 54.840 -0.086 0.000 0.752 825 L CB -0.386 41.532 42.059 -0.234 0.000 0.896 825 L HN 0.310 nan 8.230 nan 0.000 0.433 826 L N -0.136 121.094 121.223 0.012 0.000 2.141 826 L HA -0.140 4.204 4.340 0.006 0.000 0.209 826 L C 1.738 178.668 176.870 0.100 0.000 1.094 826 L CA 1.541 56.405 54.840 0.039 0.000 0.763 826 L CB -0.053 41.992 42.059 -0.024 0.000 0.908 826 L HN 0.161 nan 8.230 nan 0.000 0.437 827 L N -1.026 120.278 121.223 0.136 0.000 2.728 827 L HA 0.169 4.512 4.340 0.006 0.000 0.235 827 L C 1.300 178.379 176.870 0.348 0.000 1.197 827 L CA 0.051 55.095 54.840 0.340 0.000 0.992 827 L CB -0.868 41.309 42.059 0.196 0.000 1.263 827 L HN 0.249 nan 8.230 nan 0.000 0.484 828 N N -0.207 118.632 118.700 0.232 0.000 2.515 828 N HA -0.008 4.736 4.740 0.006 0.000 0.185 828 N C -0.346 175.261 175.510 0.160 0.000 1.109 828 N CA 0.440 53.627 53.050 0.230 0.000 0.903 828 N CB 0.446 39.102 38.487 0.281 0.000 0.969 828 N HN 0.181 nan 8.380 nan 0.000 0.450 829 T N 1.354 115.984 114.554 0.126 0.000 3.293 829 T HA 0.333 4.686 4.350 0.006 0.000 0.320 829 T C -0.681 174.077 174.700 0.097 0.000 0.995 829 T CA -0.634 61.508 62.100 0.069 0.000 1.041 829 T CB 1.407 70.328 68.868 0.088 0.000 1.058 829 T HN -0.043 nan 8.240 nan 0.000 0.453 830 I N 1.014 121.592 120.570 0.015 0.000 3.237 830 I HA 0.679 4.852 4.170 0.006 0.000 0.308 830 I C -2.745 173.482 176.117 0.184 0.000 1.093 830 I CA -3.362 57.963 61.300 0.042 0.000 1.001 830 I CB 0.406 38.254 38.000 -0.253 0.000 1.245 830 I HN 0.241 nan 8.210 nan 0.000 0.485 831 P HA 0.158 nan 4.420 nan 0.000 0.269 831 P C 0.888 178.205 177.300 0.028 0.000 1.217 831 P CA -0.147 63.046 63.100 0.156 0.000 0.783 831 P CB 0.465 32.225 31.700 0.100 0.000 0.898 832 L N 0.538 121.767 121.223 0.010 0.000 2.261 832 L HA -0.185 4.158 4.340 0.006 0.000 0.216 832 L C 1.445 178.305 176.870 -0.017 0.000 1.114 832 L CA 1.639 56.471 54.840 -0.013 0.000 0.777 832 L CB -1.178 40.872 42.059 -0.016 0.000 0.910 832 L HN 0.322 nan 8.230 nan 0.000 0.440 833 E N 0.518 120.708 120.200 -0.016 0.000 2.489 833 E HA 0.260 4.614 4.350 0.006 0.000 0.193 833 E C 1.162 177.739 176.600 -0.038 0.000 1.057 833 E CA 0.482 56.868 56.400 -0.024 0.000 0.866 833 E CB -0.315 29.370 29.700 -0.025 0.000 0.916 833 E HN 0.377 nan 8.360 nan 0.000 0.500 834 G N 0.374 109.143 108.800 -0.051 0.000 2.877 834 G HA2 -0.287 3.677 3.960 0.006 0.000 0.279 834 G HA3 -0.287 3.677 3.960 0.006 0.000 0.279 834 G C -0.340 174.499 174.900 -0.102 0.000 1.431 834 G CA -0.437 44.612 45.100 -0.084 0.000 0.883 834 G HN 0.174 nan 8.290 nan 0.000 0.547 835 L N 0.200 121.340 121.223 -0.139 0.000 2.466 835 L HA 0.353 4.697 4.340 0.006 0.000 0.257 835 L C 2.323 179.145 176.870 -0.081 0.000 1.189 835 L CA -0.569 54.196 54.840 -0.125 0.000 0.813 835 L CB 0.578 42.550 42.059 -0.145 0.000 1.118 835 L HN 0.784 nan 8.230 nan 0.000 0.471 836 R N -0.055 120.390 120.500 -0.093 0.000 2.066 836 R HA -0.063 4.281 4.340 0.006 0.000 0.232 836 R C 1.195 177.494 176.300 -0.001 0.000 1.131 836 R CA 1.213 57.266 56.100 -0.078 0.000 0.955 836 R CB -0.277 29.912 30.300 -0.185 0.000 0.851 836 R HN 0.483 nan 8.270 nan 0.000 0.432 837 S N 1.403 117.129 115.700 0.043 0.000 2.767 837 S HA -0.001 4.472 4.470 0.006 0.000 0.253 837 S C 0.948 175.612 174.600 0.107 0.000 1.082 837 S CA -0.215 58.029 58.200 0.074 0.000 1.148 837 S CB 0.319 63.571 63.200 0.087 0.000 0.808 837 S HN 0.186 nan 8.310 nan 0.000 0.466 838 Q N 2.029 121.877 119.800 0.080 0.000 2.065 838 Q HA -0.201 4.143 4.340 0.006 0.000 0.213 838 Q C 2.072 178.174 176.000 0.169 0.000 1.012 838 Q CA 2.553 58.427 55.803 0.119 0.000 0.876 838 Q CB -1.171 27.592 28.738 0.041 0.000 0.954 838 Q HN 0.438 nan 8.270 nan 0.000 0.413 839 T N -0.002 114.613 114.554 0.101 0.000 2.544 839 T HA -0.289 4.065 4.350 0.006 0.000 0.264 839 T C 1.628 176.374 174.700 0.076 0.000 1.096 839 T CA 1.892 64.038 62.100 0.077 0.000 1.181 839 T CB -0.397 68.497 68.868 0.044 0.000 0.864 839 T HN 0.466 nan 8.240 nan 0.000 0.415 840 Q N -0.271 119.568 119.800 0.064 0.000 2.066 840 Q HA -0.257 4.087 4.340 0.006 0.000 0.216 840 Q C 1.897 177.925 176.000 0.048 0.000 1.035 840 Q CA 2.710 58.544 55.803 0.050 0.000 0.897 840 Q CB -0.652 28.124 28.738 0.064 0.000 1.010 840 Q HN 0.594 nan 8.270 nan 0.000 0.416 841 F N 1.115 121.084 119.950 0.031 0.000 2.087 841 F HA -0.305 4.225 4.527 0.006 0.000 0.299 841 F C 2.102 177.934 175.800 0.053 0.000 1.100 841 F CA 1.893 59.925 58.000 0.054 0.000 1.226 841 F CB -0.016 39.011 39.000 0.045 0.000 0.983 841 F HN 0.066 nan 8.300 nan 0.000 0.479 842 E N 0.391 120.631 120.200 0.066 0.000 2.046 842 E HA -0.170 4.184 4.350 0.006 0.000 0.190 842 E C 2.207 178.747 176.600 -0.100 0.000 0.982 842 E CA 1.227 57.627 56.400 -0.000 0.000 0.800 842 E CB -0.539 29.229 29.700 0.114 0.000 0.756 842 E HN 0.593 nan 8.360 nan 0.000 0.449 843 E N 0.649 120.813 120.200 -0.060 0.000 2.086 843 E HA -0.247 4.107 4.350 0.006 0.000 0.200 843 E C 2.104 178.638 176.600 -0.111 0.000 1.012 843 E CA 1.415 57.773 56.400 -0.070 0.000 0.812 843 E CB -0.291 29.381 29.700 -0.047 0.000 0.743 843 E HN 0.220 nan 8.360 nan 0.000 0.453 844 M N 0.444 119.960 119.600 -0.140 0.000 2.099 844 M HA -0.153 4.331 4.480 0.006 0.000 0.262 844 M C 2.358 178.620 176.300 -0.063 0.000 1.067 844 M CA 1.389 56.620 55.300 -0.115 0.000 1.124 844 M CB 0.044 32.617 32.600 -0.046 0.000 1.353 844 M HN -0.101 nan 8.290 nan 0.000 0.410 845 R N -0.235 120.119 120.500 -0.243 0.000 2.103 845 R HA -0.138 4.205 4.340 0.006 0.000 0.242 845 R C 2.194 178.481 176.300 -0.022 0.000 1.142 845 R CA 2.074 58.075 56.100 -0.166 0.000 0.960 845 R CB -0.615 29.490 30.300 -0.325 0.000 0.858 845 R HN 0.463 nan 8.270 nan 0.000 0.439 846 S N 0.082 115.750 115.700 -0.053 0.000 2.356 846 S HA -0.147 4.326 4.470 0.006 0.000 0.223 846 S C 1.952 176.540 174.600 -0.020 0.000 1.032 846 S CA 1.577 59.767 58.200 -0.017 0.000 1.005 846 S CB -0.277 62.905 63.200 -0.030 0.000 0.867 846 S HN 0.339 nan 8.310 nan 0.000 0.449 847 S N -0.042 115.604 115.700 -0.090 0.000 2.383 847 S HA -0.078 4.396 4.470 0.006 0.000 0.227 847 S C 1.670 176.163 174.600 -0.177 0.000 1.026 847 S CA 0.930 59.028 58.200 -0.169 0.000 0.981 847 S CB -0.390 62.631 63.200 -0.298 0.000 0.818 847 S HN 0.557 nan 8.310 nan 0.000 0.472 848 Y N 1.587 121.873 120.300 -0.024 0.000 2.337 848 Y HA 0.185 4.739 4.550 0.006 0.000 0.293 848 Y C 2.102 178.034 175.900 0.054 0.000 1.123 848 Y CA 0.399 58.501 58.100 0.004 0.000 1.201 848 Y CB -0.417 38.036 38.460 -0.011 0.000 1.011 848 Y HN 0.261 nan 8.280 nan 0.000 0.545 849 I N -0.208 120.497 120.570 0.224 0.000 2.163 849 I HA -0.375 3.798 4.170 0.006 0.000 0.243 849 I C 2.451 178.669 176.117 0.168 0.000 1.085 849 I CA 1.452 62.917 61.300 0.275 0.000 1.347 849 I CB -0.515 37.681 38.000 0.327 0.000 1.044 849 I HN 0.171 nan 8.210 nan 0.000 0.408 850 R N 0.454 120.993 120.500 0.065 0.000 2.153 850 R HA -0.267 4.076 4.340 0.006 0.000 0.252 850 R C 2.185 178.492 176.300 0.010 0.000 1.158 850 R CA 1.890 57.989 56.100 -0.003 0.000 0.975 850 R CB -0.286 29.998 30.300 -0.028 0.000 0.871 850 R HN 0.318 nan 8.270 nan 0.000 0.450 851 E N 0.447 120.679 120.200 0.054 0.000 2.152 851 E HA -0.122 4.232 4.350 0.006 0.000 0.192 851 E C 1.670 178.320 176.600 0.082 0.000 0.983 851 E CA 0.528 56.969 56.400 0.067 0.000 0.818 851 E CB -0.077 29.700 29.700 0.128 0.000 0.758 851 E HN 0.124 nan 8.360 nan 0.000 0.467 852 L N 0.003 121.294 121.223 0.112 0.000 2.109 852 L HA 0.009 4.353 4.340 0.006 0.000 0.207 852 L C 1.824 178.761 176.870 0.112 0.000 1.086 852 L CA 1.435 56.351 54.840 0.128 0.000 0.760 852 L CB -0.273 41.908 42.059 0.205 0.000 0.910 852 L HN 0.177 nan 8.230 nan 0.000 0.437 853 I N -0.516 120.082 120.570 0.047 0.000 2.394 853 I HA -0.254 3.920 4.170 0.006 0.000 0.251 853 I C 2.182 178.294 176.117 -0.009 0.000 1.136 853 I CA 1.089 62.369 61.300 -0.033 0.000 1.425 853 I CB -0.406 37.494 38.000 -0.167 0.000 1.079 853 I HN 0.170 nan 8.210 nan 0.000 0.425 854 K N 0.979 121.381 120.400 0.003 0.000 2.209 854 K HA -0.092 4.231 4.320 0.006 0.000 0.204 854 K C 2.121 178.737 176.600 0.027 0.000 1.048 854 K CA 1.381 57.675 56.287 0.011 0.000 0.940 854 K CB -0.262 32.242 32.500 0.007 0.000 0.729 854 K HN 0.370 nan 8.250 nan 0.000 0.451 855 A N 1.210 124.055 122.820 0.042 0.000 1.887 855 A HA 0.038 4.362 4.320 0.006 0.000 0.212 855 A C 2.087 179.702 177.584 0.051 0.000 1.198 855 A CA 0.468 52.533 52.037 0.047 0.000 0.628 855 A CB -0.318 18.714 19.000 0.054 0.000 0.847 855 A HN 0.106 nan 8.150 nan 0.000 0.449 856 I N 0.371 120.978 120.570 0.063 0.000 2.151 856 I HA -0.251 3.923 4.170 0.006 0.000 0.243 856 I C 2.587 178.733 176.117 0.050 0.000 1.080 856 I CA 1.289 62.631 61.300 0.070 0.000 1.339 856 I CB -0.772 37.287 38.000 0.098 0.000 1.039 856 I HN 0.391 nan 8.210 nan 0.000 0.409 857 G N 0.818 109.639 108.800 0.035 0.000 2.537 857 G HA2 -0.195 3.769 3.960 0.006 0.000 0.220 857 G HA3 -0.195 3.769 3.960 0.006 0.000 0.220 857 G C 1.619 176.533 174.900 0.024 0.000 1.111 857 G CA 0.474 45.588 45.100 0.023 0.000 0.748 857 G HN 0.344 nan 8.290 nan 0.000 0.564 858 L N -1.968 119.273 121.223 0.030 0.000 2.446 858 L HA 0.291 4.635 4.340 0.006 0.000 0.219 858 L C 2.710 179.597 176.870 0.027 0.000 1.116 858 L CA 0.394 55.250 54.840 0.027 0.000 0.844 858 L CB 0.137 42.216 42.059 0.032 0.000 0.970 858 L HN 0.147 nan 8.230 nan 0.000 0.457 859 R N -1.957 118.562 120.500 0.031 0.000 4.528 859 R HA 0.120 4.464 4.340 0.006 0.000 0.121 859 R C 0.073 176.392 176.300 0.032 0.000 0.727 859 R CA -0.442 55.677 56.100 0.032 0.000 0.977 859 R CB 0.416 30.739 30.300 0.039 0.000 1.506 859 R HN -0.025 nan 8.270 nan 0.000 0.428 860 Q N 3.913 123.736 119.800 0.038 0.000 2.684 860 Q HA -0.020 4.323 4.340 0.006 0.000 0.233 860 Q C -0.702 175.317 176.000 0.031 0.000 1.352 860 Q CA 0.660 56.486 55.803 0.039 0.000 0.872 860 Q CB -0.285 28.484 28.738 0.050 0.000 1.674 860 Q HN 0.283 nan 8.270 nan 0.000 0.558 861 K N 0.136 120.551 120.400 0.025 0.000 2.243 861 K HA 0.361 4.685 4.320 0.006 0.000 0.232 861 K C 0.322 176.934 176.600 0.019 0.000 1.237 861 K CA -0.144 56.155 56.287 0.019 0.000 1.161 861 K CB 0.050 32.560 32.500 0.015 0.000 1.505 861 K HN 0.277 nan 8.250 nan 0.000 0.271 862 G N 0.126 108.940 108.800 0.023 0.000 3.247 862 G HA2 0.342 4.306 3.960 0.006 0.000 0.163 862 G HA3 0.342 4.306 3.960 0.006 0.000 0.163 862 G C -0.073 174.837 174.900 0.018 0.000 1.206 862 G CA -0.087 45.025 45.100 0.020 0.000 0.918 862 G HN 0.274 nan 8.290 nan 0.000 0.625 863 V N -2.420 117.505 119.914 0.019 0.000 3.041 863 V HA 0.160 4.284 4.120 0.006 0.000 0.243 863 V C 1.839 177.946 176.094 0.023 0.000 1.684 863 V CA 1.072 63.381 62.300 0.016 0.000 1.063 863 V CB 0.252 32.080 31.823 0.009 0.000 0.978 863 V HN 0.399 nan 8.190 nan 0.000 0.413 864 V N 0.271 120.199 119.914 0.023 0.000 2.379 864 V HA -0.060 4.063 4.120 0.006 0.000 0.243 864 V C 2.637 178.754 176.094 0.038 0.000 1.035 864 V CA 2.878 65.194 62.300 0.026 0.000 1.035 864 V CB 0.706 32.538 31.823 0.016 0.000 0.673 864 V HN 0.715 nan 8.190 nan 0.000 0.457 865 S N -0.154 115.568 115.700 0.038 0.000 2.343 865 S HA -0.214 4.259 4.470 0.006 0.000 0.219 865 S C 2.214 176.855 174.600 0.069 0.000 1.033 865 S CA 2.321 60.550 58.200 0.048 0.000 1.014 865 S CB -0.619 62.605 63.200 0.040 0.000 0.915 865 S HN 0.668 nan 8.310 nan 0.000 0.435 866 S N 1.172 116.909 115.700 0.061 0.000 2.406 866 S HA -0.213 4.261 4.470 0.006 0.000 0.242 866 S C 2.186 176.856 174.600 0.117 0.000 1.079 866 S CA 1.830 60.074 58.200 0.074 0.000 1.133 866 S CB -1.267 61.958 63.200 0.042 0.000 1.005 866 S HN 0.641 nan 8.310 nan 0.000 0.443 867 S N 0.751 116.516 115.700 0.107 0.000 2.356 867 S HA -0.140 4.334 4.470 0.006 0.000 0.223 867 S C 2.131 176.861 174.600 0.215 0.000 1.032 867 S CA 1.264 59.557 58.200 0.156 0.000 1.005 867 S CB -0.326 62.935 63.200 0.101 0.000 0.867 867 S HN 0.572 nan 8.310 nan 0.000 0.449 868 Q N 0.136 120.028 119.800 0.152 0.000 2.046 868 Q HA -0.081 4.263 4.340 0.006 0.000 0.200 868 Q C 2.445 178.570 176.000 0.209 0.000 0.975 868 Q CA 1.070 56.965 55.803 0.154 0.000 0.836 868 Q CB -0.259 28.530 28.738 0.086 0.000 0.896 868 Q HN 0.422 nan 8.270 nan 0.000 0.428 869 R N 0.339 120.938 120.500 0.164 0.000 2.112 869 R HA -0.228 4.115 4.340 0.006 0.000 0.242 869 R C 2.100 178.511 176.300 0.185 0.000 1.137 869 R CA 1.772 57.962 56.100 0.149 0.000 0.944 869 R CB -0.460 29.914 30.300 0.123 0.000 0.857 869 R HN 0.169 nan 8.270 nan 0.000 0.435 870 F N 0.440 120.439 119.950 0.081 0.000 2.045 870 F HA -0.372 4.159 4.527 0.007 0.000 0.297 870 F C 2.112 177.982 175.800 0.117 0.000 1.114 870 F CA 2.212 60.261 58.000 0.082 0.000 1.207 870 F CB -1.205 37.858 39.000 0.106 0.000 0.964 870 F HN 0.196 nan 8.300 nan 0.000 0.486 871 Y N 1.107 121.444 120.300 0.063 0.000 2.102 871 Y HA -0.341 4.212 4.550 0.005 0.000 0.280 871 Y C 2.453 178.358 175.900 0.008 0.000 1.178 871 Y CA 2.543 60.661 58.100 0.030 0.000 1.146 871 Y CB -0.906 37.557 38.460 0.004 0.000 0.968 871 Y HN 0.352 nan 8.280 nan 0.000 0.504 872 Q N -0.323 119.447 119.800 -0.050 0.000 2.119 872 Q HA -0.111 4.232 4.340 0.006 0.000 0.201 872 Q C 2.238 178.102 176.000 -0.228 0.000 0.972 872 Q CA 1.737 57.447 55.803 -0.155 0.000 0.847 872 Q CB -0.099 28.654 28.738 0.025 0.000 0.903 872 Q HN 0.523 nan 8.270 nan 0.000 0.433 873 L N 0.043 121.141 121.223 -0.207 0.000 2.307 873 L HA -0.034 4.310 4.340 0.006 0.000 0.211 873 L C 2.634 179.250 176.870 -0.423 0.000 1.099 873 L CA 1.118 55.834 54.840 -0.206 0.000 0.816 873 L CB -0.381 41.620 42.059 -0.097 0.000 0.952 873 L HN 0.349 nan 8.230 nan 0.000 0.455 874 T N -2.396 111.771 114.554 -0.646 0.000 2.812 874 T HA -0.202 4.151 4.350 0.006 0.000 0.264 874 T C 1.935 176.221 174.700 -0.689 0.000 1.042 874 T CA 1.069 62.612 62.100 -0.928 0.000 1.140 874 T CB -0.103 68.006 68.868 -1.265 0.000 0.870 874 T HN -0.066 nan 8.240 nan 0.000 0.445 875 K N 1.239 121.312 120.400 -0.545 0.000 2.103 875 K HA 0.088 4.412 4.320 0.006 0.000 0.207 875 K C 2.226 178.642 176.600 -0.307 0.000 1.048 875 K CA 1.138 57.192 56.287 -0.389 0.000 0.930 875 K CB -1.144 31.048 32.500 -0.514 0.000 0.716 875 K HN 0.490 nan 8.250 nan 0.000 0.444 876 L N 0.110 121.165 121.223 -0.280 0.000 2.021 876 L HA -0.254 4.089 4.340 0.006 0.000 0.215 876 L C 1.975 178.709 176.870 -0.226 0.000 1.074 876 L CA 1.610 56.339 54.840 -0.185 0.000 0.760 876 L CB -0.168 41.843 42.059 -0.081 0.000 0.889 876 L HN 0.244 nan 8.230 nan 0.000 0.433 877 L N -1.052 119.965 121.223 -0.344 0.000 2.179 877 L HA -0.166 4.178 4.340 0.006 0.000 0.208 877 L C 2.138 178.727 176.870 -0.468 0.000 1.096 877 L CA 0.609 55.202 54.840 -0.412 0.000 0.779 877 L CB -0.620 41.140 42.059 -0.498 0.000 0.922 877 L HN 0.231 nan 8.230 nan 0.000 0.443 878 D N 0.569 120.736 120.400 -0.388 0.000 2.104 878 D HA -0.193 4.450 4.640 0.006 0.000 0.194 878 D C 1.798 177.917 176.300 -0.302 0.000 0.994 878 D CA 1.403 55.226 54.000 -0.295 0.000 0.830 878 D CB -0.296 40.404 40.800 -0.168 0.000 0.959 878 D HN 0.411 nan 8.370 nan 0.000 0.452 879 N N -0.043 118.516 118.700 -0.235 0.000 2.459 879 N HA -0.021 4.723 4.740 0.006 0.000 0.181 879 N C 1.710 177.119 175.510 -0.169 0.000 1.046 879 N CA -0.098 52.858 53.050 -0.156 0.000 0.904 879 N CB 0.228 38.645 38.487 -0.117 0.000 0.964 879 N HN 0.111 nan 8.380 nan 0.000 0.444 880 L N 0.340 121.413 121.223 -0.250 0.000 2.313 880 L HA -0.079 4.265 4.340 0.006 0.000 0.214 880 L C 1.556 178.343 176.870 -0.139 0.000 1.119 880 L CA 0.938 55.666 54.840 -0.186 0.000 0.809 880 L CB -0.294 41.632 42.059 -0.223 0.000 0.933 880 L HN 0.344 nan 8.230 nan 0.000 0.449 881 H N -0.100 118.916 119.070 -0.090 0.000 2.254 881 H HA -0.270 4.290 4.556 0.005 0.000 0.294 881 H C 1.706 176.970 175.328 -0.106 0.000 1.071 881 H CA 1.711 57.700 56.048 -0.099 0.000 1.228 881 H CB -0.007 29.716 29.762 -0.065 0.000 1.358 881 H HN 0.285 nan 8.280 nan 0.000 0.495 882 D N 0.644 121.080 120.400 0.060 0.000 2.421 882 D HA -0.258 4.385 4.640 0.006 0.000 0.195 882 D C 2.162 178.445 176.300 -0.029 0.000 1.022 882 D CA 1.651 55.654 54.000 0.006 0.000 0.871 882 D CB -0.653 40.144 40.800 -0.005 0.000 1.026 882 D HN 0.165 nan 8.370 nan 0.000 0.462 883 L N 0.159 121.355 121.223 -0.045 0.000 2.010 883 L HA -0.276 4.068 4.340 0.006 0.000 0.219 883 L C 2.351 179.165 176.870 -0.092 0.000 1.077 883 L CA 1.291 56.095 54.840 -0.060 0.000 0.773 883 L CB -0.254 41.765 42.059 -0.066 0.000 0.892 883 L HN 0.044 nan 8.230 nan 0.000 0.436 884 V N -0.461 119.370 119.914 -0.138 0.000 2.453 884 V HA -0.362 3.762 4.120 0.006 0.000 0.252 884 V C 2.421 178.313 176.094 -0.338 0.000 1.068 884 V CA 2.270 64.398 62.300 -0.287 0.000 1.070 884 V CB -0.786 30.820 31.823 -0.362 0.000 0.664 884 V HN 0.499 nan 8.190 nan 0.000 0.461 885 K N -0.465 119.829 120.400 -0.176 0.000 2.365 885 K HA -0.143 4.180 4.320 0.006 0.000 0.199 885 K C 2.147 178.751 176.600 0.007 0.000 1.045 885 K CA 0.891 57.130 56.287 -0.081 0.000 0.962 885 K CB 0.017 32.505 32.500 -0.020 0.000 0.759 885 K HN 0.582 nan 8.250 nan 0.000 0.469 886 Q N 0.624 120.417 119.800 -0.012 0.000 1.965 886 Q HA -0.137 4.207 4.340 0.006 0.000 0.200 886 Q C 2.185 178.223 176.000 0.062 0.000 0.981 886 Q CA 1.732 57.552 55.803 0.028 0.000 0.834 886 Q CB -0.246 28.491 28.738 -0.003 0.000 0.900 886 Q HN 0.288 nan 8.270 nan 0.000 0.426 887 L N -0.234 120.993 121.223 0.007 0.000 2.051 887 L HA -0.291 4.053 4.340 0.006 0.000 0.214 887 L C 2.355 179.330 176.870 0.176 0.000 1.076 887 L CA 1.678 56.558 54.840 0.067 0.000 0.758 887 L CB -1.032 41.021 42.059 -0.009 0.000 0.890 887 L HN 0.352 nan 8.230 nan 0.000 0.433 888 H N -0.513 118.558 119.070 0.002 0.000 2.256 888 H HA -0.202 4.358 4.556 0.005 0.000 0.299 888 H C 2.268 177.617 175.328 0.035 0.000 1.071 888 H CA 1.249 57.287 56.048 -0.016 0.000 1.280 888 H CB 0.031 29.754 29.762 -0.064 0.000 1.370 888 H HN 0.126 nan 8.280 nan 0.000 0.490 889 L N 0.875 122.208 121.223 0.183 0.000 2.034 889 L HA -0.295 4.049 4.340 0.006 0.000 0.217 889 L C 2.201 179.145 176.870 0.123 0.000 1.077 889 L CA 1.763 56.672 54.840 0.116 0.000 0.769 889 L CB -1.342 40.781 42.059 0.107 0.000 0.890 889 L HN 0.311 nan 8.230 nan 0.000 0.435 890 Y N -0.763 119.578 120.300 0.067 0.000 2.151 890 Y HA -0.365 4.188 4.550 0.005 0.000 0.284 890 Y C 2.904 178.857 175.900 0.088 0.000 1.166 890 Y CA 2.345 60.483 58.100 0.063 0.000 1.163 890 Y CB -0.720 37.765 38.460 0.042 0.000 0.974 890 Y HN 0.482 nan 8.280 nan 0.000 0.511 891 C N -0.331 119.073 119.300 0.173 0.000 2.489 891 C HA -0.080 4.383 4.460 0.006 0.000 0.279 891 C C 2.753 177.784 174.990 0.069 0.000 1.266 891 C CA 0.903 60.033 59.018 0.186 0.000 1.707 891 C CB -1.672 26.248 27.740 0.301 0.000 2.059 891 C HN 0.726 nan 8.230 nan 0.000 0.481 892 L N 1.707 122.950 121.223 0.032 0.000 2.083 892 L HA -0.082 4.262 4.340 0.006 0.000 0.209 892 L C 2.003 178.877 176.870 0.008 0.000 1.083 892 L CA 2.542 57.384 54.840 0.003 0.000 0.752 892 L CB -1.283 40.768 42.059 -0.014 0.000 0.899 892 L HN 0.437 nan 8.230 nan 0.000 0.433 893 N N -1.060 117.621 118.700 -0.031 0.000 2.149 893 N HA -0.177 4.567 4.740 0.006 0.000 0.188 893 N C 1.360 176.824 175.510 -0.077 0.000 1.019 893 N CA 1.816 54.828 53.050 -0.062 0.000 0.857 893 N CB -0.072 38.359 38.487 -0.092 0.000 0.997 893 N HN 0.457 nan 8.380 nan 0.000 0.426 894 T N -0.263 114.235 114.554 -0.093 0.000 3.014 894 T HA -0.012 4.342 4.350 0.006 0.000 0.263 894 T C 1.279 176.037 174.700 0.097 0.000 1.078 894 T CA 0.246 62.339 62.100 -0.013 0.000 1.135 894 T CB -0.178 68.665 68.868 -0.043 0.000 0.895 894 T HN 0.158 nan 8.240 nan 0.000 0.480 895 F N 2.411 122.211 119.950 -0.250 0.000 2.000 895 F HA -0.022 4.508 4.527 0.005 0.000 0.295 895 F C 1.973 177.618 175.800 -0.259 0.000 1.159 895 F CA 0.957 58.615 58.000 -0.570 0.000 1.171 895 F CB -0.734 37.806 39.000 -0.767 0.000 0.971 895 F HN 0.005 nan 8.300 nan 0.000 0.479 896 I N 0.109 120.611 120.570 -0.114 0.000 2.147 896 I HA -0.400 3.774 4.170 0.006 0.000 0.245 896 I C 1.837 177.878 176.117 -0.128 0.000 1.059 896 I CA 1.930 63.146 61.300 -0.139 0.000 1.320 896 I CB -0.789 37.187 38.000 -0.039 0.000 1.021 896 I HN 0.336 nan 8.210 nan 0.000 0.415 897 Q N 0.114 119.867 119.800 -0.077 0.000 2.280 897 Q HA 0.008 4.352 4.340 0.006 0.000 0.202 897 Q C 2.033 178.011 176.000 -0.037 0.000 0.903 897 Q CA 0.503 56.273 55.803 -0.055 0.000 0.948 897 Q CB 0.191 28.910 28.738 -0.032 0.000 1.058 897 Q HN 0.585 nan 8.270 nan 0.000 0.493 898 S N 0.027 115.701 115.700 -0.043 0.000 2.400 898 S HA -0.220 4.254 4.470 0.006 0.000 0.232 898 S C 1.727 176.329 174.600 0.003 0.000 1.025 898 S CA 0.961 59.178 58.200 0.029 0.000 0.993 898 S CB 0.014 63.246 63.200 0.053 0.000 0.808 898 S HN 0.373 nan 8.310 nan 0.000 0.478 899 R N 0.324 120.803 120.500 -0.034 0.000 2.200 899 R HA 0.324 4.668 4.340 0.006 0.000 0.208 899 R C 2.553 178.844 176.300 -0.015 0.000 1.033 899 R CA 0.754 56.838 56.100 -0.027 0.000 1.000 899 R CB -0.336 29.936 30.300 -0.046 0.000 0.906 899 R HN 0.583 nan 8.270 nan 0.000 0.462 900 A N 0.974 123.784 122.820 -0.015 0.000 1.874 900 A HA -0.029 4.295 4.320 0.006 0.000 0.214 900 A C 1.868 179.455 177.584 0.005 0.000 1.189 900 A CA 0.768 52.801 52.037 -0.007 0.000 0.615 900 A CB -0.232 18.762 19.000 -0.009 0.000 0.830 900 A HN 0.175 nan 8.150 nan 0.000 0.443 901 L N -1.002 120.227 121.223 0.011 0.000 2.599 901 L HA 0.149 4.493 4.340 0.006 0.000 0.230 901 L C 0.908 177.795 176.870 0.029 0.000 1.141 901 L CA 0.515 55.370 54.840 0.025 0.000 0.877 901 L CB -0.306 41.773 42.059 0.033 0.000 1.009 901 L HN 0.232 nan 8.230 nan 0.000 0.447 902 S N -0.781 114.932 115.700 0.022 0.000 3.586 902 S HA -0.118 4.355 4.470 0.006 0.000 0.309 902 S C 0.248 174.861 174.600 0.022 0.000 1.195 902 S CA 0.388 58.599 58.200 0.019 0.000 0.895 902 S CB -1.334 61.876 63.200 0.016 0.000 0.983 902 S HN 0.218 nan 8.310 nan 0.000 0.563 903 V N 1.443 121.380 119.914 0.038 0.000 2.427 903 V HA 0.437 4.561 4.120 0.006 0.000 0.286 903 V C 0.388 176.504 176.094 0.037 0.000 1.034 903 V CA -0.583 61.727 62.300 0.015 0.000 0.893 903 V CB 1.747 33.572 31.823 0.003 0.000 0.982 903 V HN 0.408 nan 8.190 nan 0.000 0.452 904 E N 3.777 123.960 120.200 -0.027 0.000 2.152 904 E HA 0.322 4.676 4.350 0.006 0.000 0.285 904 E C -1.164 175.364 176.600 -0.120 0.000 1.043 904 E CA -0.235 56.161 56.400 -0.006 0.000 0.839 904 E CB 0.381 30.075 29.700 -0.010 0.000 1.069 904 E HN 0.431 nan 8.360 nan 0.000 0.399 905 F N 6.529 126.516 119.950 0.060 0.000 2.424 905 F HA 0.300 4.831 4.527 0.006 0.000 0.356 905 F C -1.665 174.179 175.800 0.074 0.000 1.110 905 F CA -2.373 55.690 58.000 0.105 0.000 1.161 905 F CB 0.739 39.899 39.000 0.268 0.000 1.115 905 F HN 0.418 nan 8.300 nan 0.000 0.507 906 P HA 0.057 nan 4.420 nan 0.000 0.271 906 P C 0.735 178.102 177.300 0.112 0.000 1.216 906 P CA -0.012 63.142 63.100 0.090 0.000 0.771 906 P CB 0.685 32.404 31.700 0.031 0.000 0.864 907 E N 1.239 121.492 120.200 0.088 0.000 2.571 907 E HA -0.340 4.014 4.350 0.006 0.000 0.249 907 E C 1.512 178.124 176.600 0.021 0.000 1.061 907 E CA 2.218 58.653 56.400 0.058 0.000 1.264 907 E CB -0.502 29.219 29.700 0.036 0.000 1.145 907 E HN 0.515 nan 8.360 nan 0.000 0.484 908 M N -0.562 119.034 119.600 -0.008 0.000 2.098 908 M HA -0.111 4.373 4.480 0.006 0.000 0.262 908 M C 2.506 178.729 176.300 -0.127 0.000 1.072 908 M CA 1.132 56.400 55.300 -0.052 0.000 1.133 908 M CB -0.074 32.494 32.600 -0.052 0.000 1.344 908 M HN 0.186 nan 8.290 nan 0.000 0.414 909 M N -0.829 118.685 119.600 -0.143 0.000 2.106 909 M HA -0.255 4.229 4.480 0.006 0.000 0.259 909 M C 2.304 178.482 176.300 -0.204 0.000 1.068 909 M CA 1.660 56.809 55.300 -0.251 0.000 1.100 909 M CB -0.562 31.978 32.600 -0.100 0.000 1.351 909 M HN 0.244 nan 8.290 nan 0.000 0.404 910 S N 0.146 115.830 115.700 -0.026 0.000 2.402 910 S HA -0.216 4.258 4.470 0.006 0.000 0.233 910 S C 1.588 176.082 174.600 -0.178 0.000 1.030 910 S CA 1.899 60.090 58.200 -0.015 0.000 1.003 910 S CB -0.256 63.106 63.200 0.270 0.000 0.813 910 S HN 0.596 nan 8.310 nan 0.000 0.477 911 E N 0.892 121.017 120.200 -0.125 0.000 2.008 911 E HA -0.117 4.237 4.350 0.006 0.000 0.191 911 E C 2.170 178.681 176.600 -0.149 0.000 0.986 911 E CA 1.604 57.944 56.400 -0.100 0.000 0.807 911 E CB -0.442 29.220 29.700 -0.063 0.000 0.766 911 E HN 0.359 nan 8.360 nan 0.000 0.450 912 V N 0.143 119.929 119.914 -0.213 0.000 2.324 912 V HA -0.276 3.848 4.120 0.006 0.000 0.250 912 V C 2.375 178.372 176.094 -0.162 0.000 1.060 912 V CA 2.014 64.194 62.300 -0.199 0.000 1.042 912 V CB -0.756 30.812 31.823 -0.425 0.000 0.650 912 V HN 0.367 nan 8.190 nan 0.000 0.450 913 I N 0.806 121.192 120.570 -0.308 0.000 2.179 913 I HA -0.182 3.991 4.170 0.006 0.000 0.242 913 I C 2.935 178.843 176.117 -0.348 0.000 1.088 913 I CA 1.886 62.963 61.300 -0.372 0.000 1.357 913 I CB -0.629 36.898 38.000 -0.789 0.000 1.051 913 I HN 0.452 nan 8.210 nan 0.000 0.409 914 A N 0.425 123.042 122.820 -0.338 0.000 1.872 914 A HA -0.082 4.241 4.320 0.006 0.000 0.214 914 A C 2.525 180.069 177.584 -0.068 0.000 1.187 914 A CA 1.527 53.481 52.037 -0.139 0.000 0.614 914 A CB -0.897 18.095 19.000 -0.014 0.000 0.826 914 A HN 0.417 nan 8.150 nan 0.000 0.442 915 A N -1.286 121.499 122.820 -0.057 0.000 1.892 915 A HA -0.177 4.146 4.320 0.006 0.000 0.218 915 A C 1.933 179.528 177.584 0.019 0.000 1.188 915 A CA 1.870 53.903 52.037 -0.007 0.000 0.631 915 A CB -0.257 18.749 19.000 0.009 0.000 0.822 915 A HN 0.534 nan 8.150 nan 0.000 0.447 916 Q N -2.481 117.332 119.800 0.023 0.000 2.113 916 Q HA 0.255 4.598 4.340 0.006 0.000 0.225 916 Q C 1.084 177.053 176.000 -0.051 0.000 0.786 916 Q CA -0.138 55.694 55.803 0.049 0.000 0.989 916 Q CB 0.467 29.329 28.738 0.206 0.000 1.174 916 Q HN 0.473 nan 8.270 nan 0.000 0.470 917 L N 1.952 123.124 121.223 -0.085 0.000 2.253 917 L HA 0.118 4.461 4.340 0.006 0.000 0.205 917 L C -1.073 175.710 176.870 -0.145 0.000 1.078 917 L CA 0.880 55.615 54.840 -0.175 0.000 0.805 917 L CB -0.724 41.236 42.059 -0.165 0.000 0.963 917 L HN -0.033 nan 8.230 nan 0.000 0.459 918 P HA -0.251 nan 4.420 nan 0.000 0.210 918 P C 1.403 178.663 177.300 -0.068 0.000 1.189 918 P CA 1.664 64.728 63.100 -0.061 0.000 0.920 918 P CB -0.135 31.543 31.700 -0.036 0.000 0.782 919 K N 0.515 120.876 120.400 -0.065 0.000 2.107 919 K HA -0.194 4.130 4.320 0.006 0.000 0.211 919 K C 1.992 178.514 176.600 -0.131 0.000 1.049 919 K CA 2.083 58.324 56.287 -0.077 0.000 0.927 919 K CB -1.538 30.930 32.500 -0.054 0.000 0.714 919 K HN 0.116 nan 8.250 nan 0.000 0.452 920 I N 0.425 120.884 120.570 -0.186 0.000 2.226 920 I HA -0.226 3.947 4.170 0.006 0.000 0.245 920 I C 2.231 178.279 176.117 -0.114 0.000 1.100 920 I CA 1.182 62.350 61.300 -0.219 0.000 1.374 920 I CB -0.275 37.558 38.000 -0.279 0.000 1.057 920 I HN 0.097 nan 8.210 nan 0.000 0.413 921 L N 0.587 121.758 121.223 -0.086 0.000 2.156 921 L HA -0.043 4.300 4.340 0.006 0.000 0.208 921 L C 2.507 179.358 176.870 -0.032 0.000 1.095 921 L CA 0.827 55.650 54.840 -0.028 0.000 0.770 921 L CB -0.596 41.458 42.059 -0.008 0.000 0.914 921 L HN 0.197 nan 8.230 nan 0.000 0.439 922 A N 0.169 122.963 122.820 -0.044 0.000 2.277 922 A HA 0.136 4.460 4.320 0.006 0.000 0.208 922 A C 1.859 179.417 177.584 -0.044 0.000 1.202 922 A CA 0.792 52.806 52.037 -0.037 0.000 0.762 922 A CB -1.156 17.822 19.000 -0.037 0.000 0.770 922 A HN 0.548 nan 8.150 nan 0.000 0.487 923 G N -1.864 106.902 108.800 -0.056 0.000 2.187 923 G HA2 -0.279 3.685 3.960 0.006 0.000 0.261 923 G HA3 -0.279 3.685 3.960 0.006 0.000 0.261 923 G C 0.509 175.361 174.900 -0.080 0.000 1.000 923 G CA 0.665 45.725 45.100 -0.067 0.000 0.718 923 G HN 0.339 nan 8.290 nan 0.000 0.519 924 M N 0.466 120.013 119.600 -0.089 0.000 2.631 924 M HA 0.336 4.820 4.480 0.006 0.000 0.241 924 M C 0.909 177.147 176.300 -0.102 0.000 1.255 924 M CA 0.084 55.338 55.300 -0.076 0.000 0.983 924 M CB -0.499 32.066 32.600 -0.058 0.000 1.580 924 M HN 0.648 nan 8.290 nan 0.000 0.464 925 V N -1.623 118.203 119.914 -0.147 0.000 3.001 925 V HA 0.590 4.714 4.120 0.006 0.000 0.314 925 V C -0.500 175.528 176.094 -0.110 0.000 1.099 925 V CA -1.226 60.982 62.300 -0.153 0.000 0.989 925 V CB 2.664 34.271 31.823 -0.360 0.000 1.040 925 V HN 0.262 nan 8.190 nan 0.000 0.434 926 K N 3.700 124.058 120.400 -0.069 0.000 2.285 926 K HA 0.557 4.880 4.320 0.006 0.000 0.286 926 K C -2.651 173.894 176.600 -0.092 0.000 1.072 926 K CA -1.716 54.530 56.287 -0.068 0.000 0.913 926 K CB 1.136 33.608 32.500 -0.047 0.000 1.067 926 K HN 0.589 nan 8.250 nan 0.000 0.479 927 P HA 0.142 nan 4.420 nan 0.000 0.284 927 P C -1.097 176.157 177.300 -0.075 0.000 1.253 927 P CA -0.303 62.689 63.100 -0.179 0.000 0.800 927 P CB 0.755 32.284 31.700 -0.286 0.000 0.961 928 L N 3.852 125.054 121.223 -0.033 0.000 2.260 928 L HA 0.366 4.710 4.340 0.006 0.000 0.289 928 L C 0.103 176.986 176.870 0.022 0.000 1.057 928 L CA -0.313 54.516 54.840 -0.019 0.000 0.811 928 L CB 0.038 42.089 42.059 -0.013 0.000 1.184 928 L HN 0.207 nan 8.230 nan 0.000 0.429 929 L N 2.926 124.145 121.223 -0.007 0.000 2.282 929 L HA 0.302 4.645 4.340 0.006 0.000 0.288 929 L C 0.620 177.452 176.870 -0.064 0.000 1.033 929 L CA -0.435 54.431 54.840 0.044 0.000 0.807 929 L CB 1.698 43.801 42.059 0.072 0.000 1.209 929 L HN 0.487 nan 8.230 nan 0.000 0.423 930 F N 1.085 120.941 119.950 -0.156 0.000 2.171 930 F HA -0.112 4.418 4.527 0.005 0.000 0.300 930 F C 1.394 177.006 175.800 -0.314 0.000 1.090 930 F CA 0.929 58.754 58.000 -0.291 0.000 1.293 930 F CB -0.230 38.452 39.000 -0.530 0.000 1.013 930 F HN 0.498 nan 8.300 nan 0.000 0.486 931 H N 0.000 119.179 119.070 0.182 0.000 2.539 931 H HA 0.000 4.559 4.556 0.005 0.000 0.296 931 H CA 0.000 56.136 56.048 0.146 0.000 1.023 931 H CB 0.000 29.861 29.762 0.166 0.000 1.292 931 H HN 0.000 nan 8.280 nan 0.000 0.496