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 3bbt_1_B DATA FIRST_RESID 683 DATA SEQUENCE AQLRILKETE LKRVKVLGSG AFGTVYKGIW VPEGETVKIP VAIKILNEXX DATA SEQUENCE GPKANVEFMD EALIMASMDH PHLVRLLGVC LSPTIQLVTQ LMPHGCLLEY DATA SEQUENCE VHEHKDNIGS QLLLNWCVQI AKGMMYLEER RLVHRDLAAR NVLVKSPNHV DATA SEQUENCE KITDFGLARL LXXXXXXXXX XXXXXPIKWM ALECIHYRKF THQSDVWSYG DATA SEQUENCE VTIWELMTFG GKPYDGIPTR EIPDLLEKGE RLPQPPICTI DVYMVMVKCW DATA SEQUENCE MIDADSRPKF KELAAEFSRM ARDPQRYLVI QXDDRMKLPS P 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 A HA 0.000 nan 4.320 nan 0.000 0.244 683 A C 0.000 177.584 177.584 -0.001 0.000 1.274 683 A CA 0.000 52.040 52.037 0.006 0.000 0.836 683 A CB 0.000 19.004 19.000 0.007 0.000 0.831 684 Q N 0.976 120.775 119.800 -0.002 0.000 2.321 684 Q HA 0.600 4.939 4.340 -0.001 0.000 0.270 684 Q C -1.245 174.746 176.000 -0.015 0.000 1.032 684 Q CA -0.797 55.002 55.803 -0.005 0.000 0.784 684 Q CB 2.896 31.636 28.738 0.003 0.000 1.264 684 Q HN 0.748 nan 8.270 nan 0.000 0.448 685 L N 2.333 123.541 121.223 -0.024 0.000 2.307 685 L HA 0.438 4.778 4.340 -0.001 0.000 0.282 685 L C -0.697 176.154 176.870 -0.031 0.000 1.051 685 L CA -0.029 54.788 54.840 -0.039 0.000 0.804 685 L CB 0.923 42.949 42.059 -0.054 0.000 1.197 685 L HN 0.486 nan 8.230 nan 0.000 0.431 686 R N 5.374 125.844 120.500 -0.050 0.000 2.308 686 R HA 0.484 4.824 4.340 -0.001 0.000 0.305 686 R C -0.931 175.342 176.300 -0.045 0.000 1.053 686 R CA -0.600 55.474 56.100 -0.043 0.000 0.957 686 R CB 0.854 31.103 30.300 -0.084 0.000 1.022 686 R HN 0.500 nan 8.270 nan 0.000 0.461 687 I N 5.754 126.320 120.570 -0.006 0.000 2.328 687 I HA 0.250 4.420 4.170 -0.001 0.000 0.287 687 I C -0.038 176.092 176.117 0.021 0.000 1.012 687 I CA -0.407 60.896 61.300 0.005 0.000 1.195 687 I CB 0.836 38.850 38.000 0.023 0.000 1.350 687 I HN 0.437 nan 8.210 nan 0.000 0.464 688 L N 5.681 126.904 121.223 -0.000 0.000 2.325 688 L HA 0.476 4.815 4.340 -0.001 0.000 0.279 688 L C 0.636 177.536 176.870 0.051 0.000 1.054 688 L CA -0.965 53.899 54.840 0.041 0.000 0.804 688 L CB 1.158 43.194 42.059 -0.038 0.000 1.200 688 L HN 0.461 nan 8.230 nan 0.000 0.436 689 K N 1.195 121.646 120.400 0.085 0.000 2.258 689 K HA 0.027 4.347 4.320 -0.001 0.000 0.264 689 K C 0.841 177.470 176.600 0.048 0.000 1.007 689 K CA -0.267 56.055 56.287 0.058 0.000 0.941 689 K CB 1.180 33.717 32.500 0.061 0.000 0.966 689 K HN 0.577 nan 8.250 nan 0.000 0.480 690 E N 1.014 121.227 120.200 0.022 0.000 2.085 690 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 690 E C 1.399 178.007 176.600 0.015 0.000 0.994 690 E CA 1.991 58.395 56.400 0.006 0.000 0.801 690 E CB 0.140 29.836 29.700 -0.008 0.000 0.743 690 E HN 0.768 nan 8.360 nan 0.000 0.453 691 T N -1.715 112.851 114.554 0.021 0.000 2.995 691 T HA -0.033 4.317 4.350 -0.001 0.000 0.269 691 T C 1.508 176.233 174.700 0.041 0.000 1.091 691 T CA 0.756 62.868 62.100 0.021 0.000 1.128 691 T CB -0.096 68.780 68.868 0.014 0.000 0.891 691 T HN 0.161 nan 8.240 nan 0.000 0.492 692 E N 0.366 120.612 120.200 0.076 0.000 2.347 692 E HA 0.162 4.511 4.350 -0.001 0.000 0.196 692 E C 0.001 176.722 176.600 0.202 0.000 1.008 692 E CA 0.256 56.736 56.400 0.134 0.000 0.852 692 E CB 0.015 29.842 29.700 0.212 0.000 0.783 692 E HN 0.526 nan 8.360 nan 0.000 0.505 693 L N 1.321 122.626 121.223 0.137 0.000 2.313 693 L HA 0.335 4.674 4.340 -0.001 0.000 0.283 693 L C -0.320 176.577 176.870 0.046 0.000 1.013 693 L CA -0.401 54.509 54.840 0.116 0.000 0.816 693 L CB 1.526 43.621 42.059 0.060 0.000 1.236 693 L HN -0.263 nan 8.230 nan 0.000 0.419 694 K N 4.212 124.641 120.400 0.048 0.000 2.463 694 K HA 0.502 4.821 4.320 -0.001 0.000 0.255 694 K C -0.787 175.819 176.600 0.010 0.000 0.942 694 K CA -0.860 55.435 56.287 0.014 0.000 0.814 694 K CB 2.430 34.941 32.500 0.019 0.000 1.122 694 K HN 0.500 nan 8.250 nan 0.000 0.425 695 R N 0.996 121.478 120.500 -0.030 0.000 2.615 695 R HA 0.153 4.493 4.340 -0.001 0.000 0.270 695 R C 0.892 177.219 176.300 0.045 0.000 1.081 695 R CA -0.235 55.859 56.100 -0.010 0.000 1.154 695 R CB 0.692 30.914 30.300 -0.131 0.000 1.063 695 R HN 0.375 nan 8.270 nan 0.000 0.519 696 V N -0.091 119.880 119.914 0.095 0.000 3.090 696 V HA 0.233 4.353 4.120 -0.001 0.000 0.237 696 V C 0.219 176.379 176.094 0.110 0.000 1.209 696 V CA 0.547 62.897 62.300 0.083 0.000 1.209 696 V CB 0.030 31.892 31.823 0.066 0.000 0.971 696 V HN 0.663 nan 8.190 nan 0.000 0.477 697 K N -0.627 119.868 120.400 0.159 0.000 2.660 697 K HA 0.524 4.844 4.320 -0.001 0.000 0.285 697 K C -1.803 174.846 176.600 0.081 0.000 0.997 697 K CA -0.616 55.743 56.287 0.119 0.000 0.861 697 K CB 2.928 35.462 32.500 0.058 0.000 1.469 697 K HN -0.089 nan 8.250 nan 0.000 0.395 698 V N 3.203 123.088 119.914 -0.047 0.000 2.498 698 V HA 0.182 4.302 4.120 -0.001 0.000 0.279 698 V C 0.978 176.985 176.094 -0.145 0.000 1.048 698 V CA -0.224 61.923 62.300 -0.254 0.000 0.967 698 V CB 0.937 32.577 31.823 -0.304 0.000 0.988 698 V HN 0.654 nan 8.190 nan 0.000 0.473 699 L N 3.393 124.523 121.223 -0.155 0.000 2.316 699 L HA 0.555 4.895 4.340 -0.001 0.000 0.207 699 L C 1.020 177.837 176.870 -0.088 0.000 1.070 699 L CA 0.894 55.683 54.840 -0.085 0.000 0.820 699 L CB 0.176 42.204 42.059 -0.053 0.000 0.992 699 L HN 0.848 nan 8.230 nan 0.000 0.466 700 G N -0.617 108.108 108.800 -0.125 0.000 2.429 700 G HA2 0.371 4.331 3.960 -0.001 0.000 0.300 700 G HA3 0.371 4.331 3.960 -0.001 0.000 0.300 700 G C -1.449 173.386 174.900 -0.108 0.000 1.598 700 G CA -0.240 44.802 45.100 -0.097 0.000 0.863 700 G HN -0.067 nan 8.290 nan 0.000 0.614 701 S N 0.189 115.840 115.700 -0.082 0.000 2.561 701 S HA 0.877 5.347 4.470 -0.001 0.000 0.303 701 S C 0.506 175.091 174.600 -0.025 0.000 1.110 701 S CA 0.067 58.231 58.200 -0.060 0.000 1.034 701 S CB 1.897 65.056 63.200 -0.070 0.000 1.010 701 S HN 1.670 nan 8.310 nan 0.000 0.482 702 G N 0.992 109.796 108.800 0.006 0.000 2.736 702 G HA2 0.636 4.595 3.960 -0.001 0.000 0.229 702 G HA3 0.636 4.595 3.960 -0.001 0.000 0.229 702 G C 0.888 175.792 174.900 0.007 0.000 1.380 702 G CA -0.470 44.645 45.100 0.025 0.000 1.040 702 G HN 1.074 nan 8.290 nan 0.000 0.568 703 A N -1.373 121.429 122.820 -0.029 0.000 2.014 703 A HA 0.238 4.557 4.320 -0.001 0.000 0.218 703 A C 1.975 179.429 177.584 -0.216 0.000 1.163 703 A CA 1.031 52.972 52.037 -0.161 0.000 0.652 703 A CB -0.394 18.436 19.000 -0.282 0.000 0.808 703 A HN 0.424 nan 8.150 nan 0.000 0.449 704 F N -0.528 119.402 119.950 -0.033 0.000 2.118 704 F HA 0.303 4.829 4.527 -0.001 0.000 0.293 704 F C 1.873 177.658 175.800 -0.025 0.000 1.102 704 F CA 1.266 59.247 58.000 -0.031 0.000 1.247 704 F CB -0.200 38.776 39.000 -0.040 0.000 1.017 704 F HN 0.394 nan 8.300 nan 0.000 0.475 705 G N -1.577 107.324 108.800 0.168 0.000 2.696 705 G HA2 0.451 4.410 3.960 -0.001 0.000 0.151 705 G HA3 0.451 4.410 3.960 -0.001 0.000 0.151 705 G C -1.306 173.624 174.900 0.051 0.000 1.197 705 G CA -0.353 44.801 45.100 0.091 0.000 1.053 705 G HN -0.109 nan 8.290 nan 0.000 0.546 706 T N 0.034 114.616 114.554 0.048 0.000 2.916 706 T HA 0.584 4.934 4.350 -0.001 0.000 0.298 706 T C -1.107 173.580 174.700 -0.021 0.000 1.031 706 T CA -0.291 61.794 62.100 -0.025 0.000 0.993 706 T CB 2.159 70.998 68.868 -0.047 0.000 1.045 706 T HN 0.490 nan 8.240 nan 0.000 0.454 707 V N 3.416 123.257 119.914 -0.122 0.000 2.370 707 V HA 0.450 4.570 4.120 -0.001 0.000 0.283 707 V C -1.181 174.810 176.094 -0.171 0.000 1.023 707 V CA -0.728 61.532 62.300 -0.068 0.000 0.857 707 V CB 0.513 32.303 31.823 -0.055 0.000 0.985 707 V HN 0.800 nan 8.190 nan 0.000 0.443 708 Y N 3.026 123.320 120.300 -0.010 0.000 2.360 708 Y HA 0.408 4.957 4.550 -0.001 0.000 0.337 708 Y C 0.485 176.384 175.900 -0.002 0.000 1.039 708 Y CA -0.730 57.368 58.100 -0.003 0.000 1.109 708 Y CB 1.551 40.011 38.460 -0.001 0.000 1.201 708 Y HN 0.475 nan 8.280 nan 0.000 0.458 709 K N 2.529 123.012 120.400 0.137 0.000 2.349 709 K HA 0.498 4.818 4.320 -0.001 0.000 0.289 709 K C -0.117 176.555 176.600 0.120 0.000 1.064 709 K CA 0.021 56.365 56.287 0.096 0.000 0.947 709 K CB 0.002 32.538 32.500 0.060 0.000 1.007 709 K HN 0.944 nan 8.250 nan 0.000 0.478 710 G N 3.573 112.432 108.800 0.098 0.000 2.818 710 G HA2 0.616 4.575 3.960 -0.001 0.000 0.286 710 G HA3 0.616 4.575 3.960 -0.001 0.000 0.286 710 G C -0.945 174.008 174.900 0.089 0.000 1.364 710 G CA -1.046 44.107 45.100 0.088 0.000 0.938 710 G HN 0.689 nan 8.290 nan 0.000 0.490 711 I N -3.186 117.441 120.570 0.095 0.000 2.569 711 I HA 0.749 4.918 4.170 -0.001 0.000 0.296 711 I C -1.559 174.671 176.117 0.188 0.000 1.028 711 I CA -1.159 60.211 61.300 0.116 0.000 1.082 711 I CB 2.577 40.617 38.000 0.066 0.000 1.264 711 I HN 0.516 nan 8.210 nan 0.000 0.429 712 W N 6.993 128.291 121.300 -0.003 0.000 2.532 712 W HA 0.705 5.365 4.660 -0.001 0.000 0.321 712 W C -1.639 174.877 176.519 -0.005 0.000 1.037 712 W CA -1.148 56.194 57.345 -0.005 0.000 1.220 712 W CB 1.684 31.142 29.460 -0.004 0.000 1.361 712 W HN 0.376 nan 8.180 nan 0.000 0.468 713 V N 6.852 126.575 119.914 -0.319 0.000 2.304 713 V HA 0.465 4.585 4.120 -0.001 0.000 0.278 713 V C -1.938 173.820 176.094 -0.560 0.000 1.018 713 V CA -2.271 59.767 62.300 -0.437 0.000 0.814 713 V CB 0.454 32.171 31.823 -0.177 0.000 1.021 713 V HN 0.486 nan 8.190 nan 0.000 0.440 714 P HA 0.124 nan 4.420 nan 0.000 0.270 714 P C 0.104 177.267 177.300 -0.229 0.000 1.223 714 P CA -0.124 62.677 63.100 -0.497 0.000 0.785 714 P CB 0.761 32.115 31.700 -0.576 0.000 0.923 715 E N 0.622 120.759 120.200 -0.105 0.000 2.765 715 E HA 0.175 4.524 4.350 -0.001 0.000 0.256 715 E C 1.032 177.587 176.600 -0.075 0.000 0.935 715 E CA 1.368 57.732 56.400 -0.061 0.000 0.954 715 E CB -0.369 29.318 29.700 -0.021 0.000 0.908 715 E HN 0.781 nan 8.360 nan 0.000 0.500 716 G N 3.173 111.935 108.800 -0.062 0.000 2.548 716 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.208 716 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.208 716 G C -0.597 174.258 174.900 -0.074 0.000 1.308 716 G CA -0.260 44.803 45.100 -0.061 0.000 0.924 716 G HN 0.521 nan 8.290 nan 0.000 0.540 717 E N -0.215 119.943 120.200 -0.069 0.000 3.626 717 E HA 0.548 4.898 4.350 -0.001 0.000 0.245 717 E C 0.885 177.443 176.600 -0.070 0.000 1.236 717 E CA 0.785 57.142 56.400 -0.071 0.000 1.072 717 E CB 0.210 29.879 29.700 -0.051 0.000 1.309 717 E HN 0.914 nan 8.360 nan 0.000 0.400 718 T N -3.230 111.270 114.554 -0.089 0.000 3.057 718 T HA 0.304 4.654 4.350 -0.001 0.000 0.254 718 T C 0.451 175.095 174.700 -0.093 0.000 0.965 718 T CA 0.021 62.074 62.100 -0.078 0.000 0.978 718 T CB 0.407 69.232 68.868 -0.071 0.000 1.169 718 T HN -0.002 nan 8.240 nan 0.000 0.489 719 V N 2.174 122.005 119.914 -0.138 0.000 2.604 719 V HA 0.616 4.735 4.120 -0.001 0.000 0.305 719 V C -0.653 175.323 176.094 -0.196 0.000 1.043 719 V CA -0.860 61.345 62.300 -0.158 0.000 0.888 719 V CB 1.992 33.698 31.823 -0.195 0.000 0.995 719 V HN 0.334 nan 8.190 nan 0.000 0.429 720 K N 4.484 124.807 120.400 -0.128 0.000 2.263 720 K HA 0.775 5.094 4.320 -0.001 0.000 0.249 720 K C -1.427 175.158 176.600 -0.026 0.000 1.076 720 K CA -0.982 55.244 56.287 -0.101 0.000 0.884 720 K CB 2.827 35.295 32.500 -0.053 0.000 1.394 720 K HN 0.415 nan 8.250 nan 0.000 0.476 721 I N 0.888 121.484 120.570 0.043 0.000 2.426 721 I HA 0.025 4.195 4.170 -0.001 0.000 0.238 721 I C -2.766 173.440 176.117 0.147 0.000 1.375 721 I CA -0.996 60.378 61.300 0.124 0.000 1.312 721 I CB 1.137 39.287 38.000 0.250 0.000 1.702 721 I HN 0.382 nan 8.210 nan 0.000 0.421 722 P HA -0.197 nan 4.420 nan 0.000 0.021 722 P C -0.460 176.892 177.300 0.086 0.000 0.496 722 P CA 0.872 64.016 63.100 0.072 0.000 1.037 722 P CB 0.097 31.829 31.700 0.053 0.000 1.892 723 V N 0.937 120.903 119.914 0.087 0.000 3.049 723 V HA 0.809 4.929 4.120 -0.001 0.000 0.309 723 V C -0.866 175.253 176.094 0.042 0.000 1.148 723 V CA -0.578 61.761 62.300 0.064 0.000 0.990 723 V CB 2.671 34.546 31.823 0.086 0.000 1.039 723 V HN 0.335 nan 8.190 nan 0.000 0.430 724 A N 5.539 128.366 122.820 0.012 0.000 2.317 724 A HA 0.895 5.214 4.320 -0.001 0.000 0.327 724 A C -0.951 176.639 177.584 0.010 0.000 1.178 724 A CA -0.514 51.533 52.037 0.018 0.000 0.817 724 A CB 0.838 19.836 19.000 -0.003 0.000 1.189 724 A HN 0.728 nan 8.150 nan 0.000 0.489 725 I N 1.787 122.391 120.570 0.056 0.000 2.411 725 I HA 0.297 4.466 4.170 -0.001 0.000 0.284 725 I C -0.138 176.039 176.117 0.101 0.000 1.012 725 I CA -0.489 60.845 61.300 0.057 0.000 1.119 725 I CB 1.912 39.948 38.000 0.059 0.000 1.261 725 I HN 0.629 nan 8.210 nan 0.000 0.448 726 K N 7.796 128.220 120.400 0.040 0.000 2.268 726 K HA 0.509 4.829 4.320 -0.001 0.000 0.276 726 K C -0.930 175.704 176.600 0.056 0.000 1.080 726 K CA -0.122 56.190 56.287 0.041 0.000 0.910 726 K CB 0.408 32.894 32.500 -0.023 0.000 1.163 726 K HN 0.540 nan 8.250 nan 0.000 0.465 727 I N 6.746 127.384 120.570 0.113 0.000 2.291 727 I HA 0.179 4.348 4.170 -0.001 0.000 0.290 727 I C -0.317 175.843 176.117 0.073 0.000 1.050 727 I CA -0.718 60.634 61.300 0.087 0.000 1.245 727 I CB 0.655 38.730 38.000 0.125 0.000 1.405 727 I HN 0.418 nan 8.210 nan 0.000 0.478 728 L N 6.373 127.621 121.223 0.041 0.000 2.331 728 L HA 0.302 4.641 4.340 -0.001 0.000 0.278 728 L C -0.002 176.885 176.870 0.028 0.000 1.106 728 L CA -0.065 54.805 54.840 0.049 0.000 0.824 728 L CB 0.601 42.688 42.059 0.046 0.000 1.142 728 L HN 0.566 nan 8.230 nan 0.000 0.443 729 N N 1.917 120.639 118.700 0.036 0.000 2.258 729 N HA 0.432 5.172 4.740 -0.001 0.000 0.299 729 N C -1.003 174.510 175.510 0.004 0.000 1.047 729 N CA -0.443 52.617 53.050 0.016 0.000 0.814 729 N CB 1.899 40.400 38.487 0.023 0.000 1.413 729 N HN 0.452 nan 8.380 nan 0.000 0.478 734 P HA 0.698 nan 4.420 nan 0.000 0.292 734 P C -1.207 175.933 177.300 -0.268 0.000 1.311 734 P CA -0.681 62.350 63.100 -0.115 0.000 0.995 734 P CB 2.859 34.533 31.700 -0.045 0.000 1.387 735 K N -0.063 120.192 120.400 -0.241 0.000 2.371 735 K HA 0.614 4.934 4.320 -0.001 0.000 0.251 735 K C -0.383 176.070 176.600 -0.245 0.000 0.934 735 K CA -0.903 55.245 56.287 -0.231 0.000 0.798 735 K CB 2.171 34.608 32.500 -0.105 0.000 1.204 735 K HN 0.501 nan 8.250 nan 0.000 0.427 736 A N 3.353 126.034 122.820 -0.231 0.000 2.500 736 A HA -0.102 4.218 4.320 -0.001 0.000 0.286 736 A C -0.599 176.999 177.584 0.023 0.000 1.170 736 A CA 0.517 52.508 52.037 -0.077 0.000 0.951 736 A CB -0.975 17.997 19.000 -0.048 0.000 0.965 736 A HN 0.648 nan 8.150 nan 0.000 0.551 737 N N 0.756 119.532 118.700 0.126 0.000 2.455 737 N HA 0.437 5.176 4.740 -0.001 0.000 0.278 737 N C 1.016 176.605 175.510 0.131 0.000 1.291 737 N CA -0.726 52.391 53.050 0.112 0.000 0.780 737 N CB 1.317 39.867 38.487 0.105 0.000 1.520 737 N HN -0.004 nan 8.380 nan 0.000 0.486 738 V N 0.721 120.681 119.914 0.078 0.000 2.407 738 V HA -0.172 3.948 4.120 -0.001 0.000 0.248 738 V C 1.817 177.943 176.094 0.054 0.000 1.055 738 V CA 1.702 64.035 62.300 0.056 0.000 1.049 738 V CB -0.439 31.405 31.823 0.035 0.000 0.662 738 V HN 0.618 nan 8.190 nan 0.000 0.455 739 E N -0.569 119.672 120.200 0.069 0.000 2.077 739 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 739 E C 2.050 178.700 176.600 0.084 0.000 0.989 739 E CA 1.667 58.106 56.400 0.065 0.000 0.800 739 E CB -0.214 29.527 29.700 0.070 0.000 0.746 739 E HN 0.633 nan 8.360 nan 0.000 0.452 740 F N 1.265 121.209 119.950 -0.009 0.000 2.060 740 F HA -0.213 4.314 4.527 -0.001 0.000 0.295 740 F C 2.298 178.088 175.800 -0.017 0.000 1.120 740 F CA 1.262 59.253 58.000 -0.015 0.000 1.205 740 F CB -0.168 38.822 39.000 -0.016 0.000 0.986 740 F HN -0.076 nan 8.300 nan 0.000 0.470 741 M N 0.459 120.027 119.600 -0.053 0.000 2.108 741 M HA -0.289 4.191 4.480 -0.001 0.000 0.257 741 M C 1.874 178.067 176.300 -0.178 0.000 1.071 741 M CA 1.924 57.138 55.300 -0.145 0.000 1.093 741 M CB -1.479 31.125 32.600 0.006 0.000 1.345 741 M HN 0.214 nan 8.290 nan 0.000 0.403 742 D N -0.162 120.175 120.400 -0.106 0.000 2.144 742 D HA -0.147 4.492 4.640 -0.001 0.000 0.199 742 D C 2.004 178.232 176.300 -0.120 0.000 0.984 742 D CA 0.999 54.949 54.000 -0.083 0.000 0.834 742 D CB 0.195 40.972 40.800 -0.038 0.000 0.955 742 D HN 0.282 nan 8.370 nan 0.000 0.465 743 E N -0.155 119.936 120.200 -0.181 0.000 2.076 743 E HA -0.016 4.334 4.350 -0.001 0.000 0.190 743 E C 2.115 178.558 176.600 -0.262 0.000 0.979 743 E CA 0.737 57.023 56.400 -0.191 0.000 0.807 743 E CB -0.354 29.240 29.700 -0.177 0.000 0.761 743 E HN 0.261 nan 8.360 nan 0.000 0.454 744 A N 1.318 123.864 122.820 -0.457 0.000 1.940 744 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 744 A C 2.335 179.791 177.584 -0.213 0.000 1.176 744 A CA 1.030 52.816 52.037 -0.419 0.000 0.631 744 A CB -0.690 17.941 19.000 -0.616 0.000 0.814 744 A HN 0.175 nan 8.150 nan 0.000 0.446 745 L N -0.761 120.360 121.223 -0.170 0.000 2.201 745 L HA -0.095 4.244 4.340 -0.001 0.000 0.212 745 L C 2.325 179.163 176.870 -0.053 0.000 1.105 745 L CA 0.746 55.531 54.840 -0.091 0.000 0.775 745 L CB -0.291 41.725 42.059 -0.072 0.000 0.913 745 L HN 0.394 nan 8.230 nan 0.000 0.440 746 I N -0.959 119.578 120.570 -0.056 0.000 2.353 746 I HA -0.285 3.884 4.170 -0.001 0.000 0.248 746 I C 2.413 178.548 176.117 0.029 0.000 1.119 746 I CA 1.303 62.593 61.300 -0.016 0.000 1.417 746 I CB -0.004 37.984 38.000 -0.020 0.000 1.078 746 I HN 0.271 nan 8.210 nan 0.000 0.421 747 M N -0.092 119.520 119.600 0.019 0.000 2.200 747 M HA -0.091 4.389 4.480 -0.001 0.000 0.265 747 M C 2.366 178.727 176.300 0.102 0.000 1.066 747 M CA 1.544 56.912 55.300 0.112 0.000 1.127 747 M CB -0.210 32.387 32.600 -0.004 0.000 1.379 747 M HN 0.249 nan 8.290 nan 0.000 0.420 748 A N -0.226 122.601 122.820 0.012 0.000 2.015 748 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 748 A C 2.192 179.795 177.584 0.032 0.000 1.163 748 A CA 1.878 53.919 52.037 0.006 0.000 0.646 748 A CB -0.784 18.197 19.000 -0.032 0.000 0.806 748 A HN 0.576 nan 8.150 nan 0.000 0.448 749 S N -1.157 114.569 115.700 0.042 0.000 2.496 749 S HA 0.144 4.614 4.470 -0.001 0.000 0.224 749 S C 0.810 175.473 174.600 0.104 0.000 0.996 749 S CA -0.018 58.215 58.200 0.055 0.000 0.927 749 S CB -0.343 62.879 63.200 0.037 0.000 0.774 749 S HN 0.284 nan 8.310 nan 0.000 0.524 750 M N 3.399 123.074 119.600 0.125 0.000 2.307 750 M HA 0.360 4.839 4.480 -0.001 0.000 0.346 750 M C -0.658 175.666 176.300 0.040 0.000 1.552 750 M CA 0.216 55.609 55.300 0.155 0.000 1.116 750 M CB -0.385 32.230 32.600 0.025 0.000 1.889 750 M HN 0.237 nan 8.290 nan 0.000 0.460 751 D N 3.343 123.702 120.400 -0.068 0.000 2.402 751 D HA 0.329 4.968 4.640 -0.001 0.000 0.252 751 D C -1.196 174.788 176.300 -0.527 0.000 1.294 751 D CA -0.090 53.793 54.000 -0.195 0.000 0.948 751 D CB 0.826 41.600 40.800 -0.043 0.000 1.202 751 D HN 0.592 nan 8.370 nan 0.000 0.561 752 H N 2.332 121.051 119.070 -0.584 0.000 2.941 752 H HA 0.384 4.939 4.556 -0.001 0.000 0.344 752 H C -1.867 173.257 175.328 -0.339 0.000 1.235 752 H CA -1.749 53.942 56.048 -0.596 0.000 1.149 752 H CB 2.306 31.651 29.762 -0.696 0.000 1.885 752 H HN 0.151 nan 8.280 nan 0.000 0.558 753 P HA -0.006 nan 4.420 nan 0.000 0.220 753 P C 0.267 177.403 177.300 -0.273 0.000 1.152 753 P CA 1.267 64.058 63.100 -0.516 0.000 0.812 753 P CB 0.433 31.552 31.700 -0.968 0.000 0.792 754 H N -1.735 117.541 119.070 0.344 0.000 2.510 754 H HA 0.371 4.926 4.556 -0.001 0.000 0.266 754 H C 0.200 175.588 175.328 0.100 0.000 1.146 754 H CA -0.241 55.948 56.048 0.236 0.000 0.993 754 H CB 0.310 30.226 29.762 0.257 0.000 1.727 754 H HN 0.133 nan 8.280 nan 0.000 0.590 755 L N 0.916 122.209 121.223 0.117 0.000 2.362 755 L HA 0.392 4.731 4.340 -0.001 0.000 0.271 755 L C 0.136 177.073 176.870 0.112 0.000 1.002 755 L CA -1.180 53.699 54.840 0.065 0.000 0.818 755 L CB 2.877 44.841 42.059 -0.160 0.000 1.298 755 L HN -0.182 nan 8.230 nan 0.000 0.420 756 V N 2.864 122.901 119.914 0.205 0.000 2.555 756 V HA 0.194 4.313 4.120 -0.001 0.000 0.286 756 V C 0.520 176.716 176.094 0.169 0.000 1.044 756 V CA -0.233 62.141 62.300 0.123 0.000 1.026 756 V CB 0.991 32.848 31.823 0.056 0.000 0.981 756 V HN 0.655 nan 8.190 nan 0.000 0.480 757 R N 3.173 123.717 120.500 0.074 0.000 2.357 757 R HA 0.382 4.721 4.340 -0.001 0.000 0.296 757 R C -0.589 175.714 176.300 0.005 0.000 1.052 757 R CA -0.885 55.253 56.100 0.065 0.000 0.988 757 R CB 0.959 31.271 30.300 0.020 0.000 1.025 757 R HN 0.578 nan 8.270 nan 0.000 0.469 758 L N 6.138 127.359 121.223 -0.004 0.000 2.407 758 L HA 0.078 4.418 4.340 -0.001 0.000 0.282 758 L C 0.728 177.546 176.870 -0.086 0.000 1.110 758 L CA 0.503 55.299 54.840 -0.074 0.000 0.863 758 L CB 0.493 42.497 42.059 -0.093 0.000 1.207 758 L HN 0.789 nan 8.230 nan 0.000 0.454 759 L N 4.399 125.547 121.223 -0.126 0.000 2.005 759 L HA 0.175 4.515 4.340 -0.001 0.000 0.207 759 L C 1.243 177.986 176.870 -0.211 0.000 1.072 759 L CA 1.044 55.781 54.840 -0.172 0.000 0.744 759 L CB -0.695 41.216 42.059 -0.247 0.000 0.895 759 L HN 0.799 nan 8.230 nan 0.000 0.433 760 G N -1.726 106.931 108.800 -0.240 0.000 2.663 760 G HA2 0.544 4.503 3.960 -0.001 0.000 0.299 760 G HA3 0.544 4.503 3.960 -0.001 0.000 0.299 760 G C -1.986 172.822 174.900 -0.153 0.000 1.372 760 G CA -0.347 44.627 45.100 -0.211 0.000 0.781 760 G HN -0.235 nan 8.290 nan 0.000 0.491 761 V N -0.740 119.116 119.914 -0.097 0.000 2.841 761 V HA 0.586 4.705 4.120 -0.001 0.000 0.310 761 V C -0.626 175.459 176.094 -0.014 0.000 1.090 761 V CA -0.782 61.504 62.300 -0.023 0.000 0.930 761 V CB 1.558 33.422 31.823 0.069 0.000 1.014 761 V HN 1.042 nan 8.190 nan 0.000 0.425 762 C N 4.602 123.896 119.300 -0.011 0.000 2.454 762 C HA 0.743 5.203 4.460 -0.001 0.000 0.336 762 C C 0.973 175.958 174.990 -0.008 0.000 1.189 762 C CA -0.272 58.741 59.018 -0.010 0.000 1.877 762 C CB 0.894 28.619 27.740 -0.025 0.000 2.348 762 C HN 0.934 nan 8.230 nan 0.000 0.508 763 L N 2.745 123.959 121.223 -0.016 0.000 2.854 763 L HA 0.167 4.506 4.340 -0.001 0.000 0.249 763 L C 2.398 179.238 176.870 -0.050 0.000 1.091 763 L CA 0.256 55.071 54.840 -0.043 0.000 0.935 763 L CB -0.635 41.411 42.059 -0.023 0.000 1.367 763 L HN 0.665 nan 8.230 nan 0.000 0.524 764 S N 0.945 116.626 115.700 -0.032 0.000 2.359 764 S HA -0.075 4.394 4.470 -0.001 0.000 0.224 764 S C -0.346 174.232 174.600 -0.037 0.000 1.035 764 S CA 1.923 60.105 58.200 -0.029 0.000 1.018 764 S CB -0.751 62.438 63.200 -0.018 0.000 0.876 764 S HN 0.360 nan 8.310 nan 0.000 0.448 765 P HA 0.152 nan 4.420 nan 0.000 0.211 765 P C 0.568 177.836 177.300 -0.053 0.000 1.183 765 P CA 1.009 64.083 63.100 -0.044 0.000 0.901 765 P CB -0.225 31.447 31.700 -0.047 0.000 0.762 766 T N -3.077 111.441 114.554 -0.061 0.000 2.742 766 T HA 0.580 4.929 4.350 -0.001 0.000 0.282 766 T C -0.193 174.448 174.700 -0.098 0.000 1.025 766 T CA -0.791 61.261 62.100 -0.079 0.000 1.020 766 T CB 0.333 69.165 68.868 -0.061 0.000 1.317 766 T HN -0.231 nan 8.240 nan 0.000 0.538 767 I N 1.766 122.250 120.570 -0.144 0.000 2.452 767 I HA 0.236 4.405 4.170 -0.001 0.000 0.287 767 I C 0.204 176.284 176.117 -0.061 0.000 1.079 767 I CA 0.424 61.626 61.300 -0.164 0.000 1.387 767 I CB 0.481 38.247 38.000 -0.390 0.000 1.404 767 I HN 0.496 nan 8.210 nan 0.000 0.522 768 Q N 6.847 126.633 119.800 -0.024 0.000 2.325 768 Q HA 0.554 4.894 4.340 -0.001 0.000 0.270 768 Q C -1.257 174.743 176.000 0.000 0.000 1.020 768 Q CA -0.666 55.131 55.803 -0.009 0.000 0.785 768 Q CB 2.175 30.896 28.738 -0.028 0.000 1.259 768 Q HN 0.500 nan 8.270 nan 0.000 0.452 769 L N 2.801 124.021 121.223 -0.005 0.000 2.265 769 L HA 0.458 4.797 4.340 -0.001 0.000 0.288 769 L C -0.436 176.392 176.870 -0.069 0.000 1.058 769 L CA -0.836 53.983 54.840 -0.036 0.000 0.809 769 L CB 0.802 42.826 42.059 -0.057 0.000 1.179 769 L HN 0.293 nan 8.230 nan 0.000 0.429 770 V N 2.476 122.325 119.914 -0.108 0.000 2.483 770 V HA 0.612 4.732 4.120 -0.001 0.000 0.295 770 V C 0.147 176.149 176.094 -0.152 0.000 1.035 770 V CA -0.278 61.934 62.300 -0.146 0.000 0.896 770 V CB 1.832 33.510 31.823 -0.242 0.000 0.986 770 V HN 0.796 nan 8.190 nan 0.000 0.447 771 T N 3.101 117.582 114.554 -0.122 0.000 2.982 771 T HA 0.235 4.584 4.350 -0.001 0.000 0.321 771 T C -0.754 173.909 174.700 -0.062 0.000 1.229 771 T CA -0.460 61.583 62.100 -0.095 0.000 1.044 771 T CB 1.829 70.645 68.868 -0.086 0.000 1.184 771 T HN 0.790 nan 8.240 nan 0.000 0.477 772 Q N 2.917 122.690 119.800 -0.045 0.000 2.315 772 Q HA 0.164 4.504 4.340 -0.001 0.000 0.289 772 Q C -0.536 175.457 176.000 -0.010 0.000 1.044 772 Q CA 0.134 55.932 55.803 -0.009 0.000 0.920 772 Q CB 0.439 29.177 28.738 0.000 0.000 1.214 772 Q HN 0.621 nan 8.270 nan 0.000 0.392 773 L N 5.190 126.416 121.223 0.005 0.000 2.410 773 L HA 0.113 4.453 4.340 -0.001 0.000 0.273 773 L C -0.227 176.630 176.870 -0.021 0.000 1.144 773 L CA -0.194 54.644 54.840 -0.003 0.000 0.863 773 L CB 0.569 42.634 42.059 0.010 0.000 1.140 773 L HN 0.715 nan 8.230 nan 0.000 0.463 774 M N 7.636 127.218 119.600 -0.029 0.000 2.151 774 M HA 0.232 4.711 4.480 -0.001 0.000 0.349 774 M C -1.468 174.804 176.300 -0.047 0.000 1.284 774 M CA -1.879 53.396 55.300 -0.042 0.000 1.173 774 M CB 0.647 33.225 32.600 -0.037 0.000 1.469 774 M HN 0.341 nan 8.290 nan 0.000 0.439 775 P HA -0.103 nan 4.420 nan 0.000 0.225 775 P C 0.935 178.176 177.300 -0.098 0.000 1.156 775 P CA 1.363 64.385 63.100 -0.130 0.000 0.787 775 P CB 0.030 31.602 31.700 -0.213 0.000 0.802 776 H N -0.465 118.643 119.070 0.064 0.000 2.529 776 H HA 0.186 4.741 4.556 -0.001 0.000 0.277 776 H C 1.597 177.003 175.328 0.130 0.000 0.999 776 H CA 1.156 57.284 56.048 0.133 0.000 1.256 776 H CB -0.366 29.445 29.762 0.081 0.000 1.402 776 H HN 0.191 nan 8.280 nan 0.000 0.566 777 G N 0.209 109.090 108.800 0.135 0.000 2.632 777 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.224 777 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.224 777 G C 0.332 175.255 174.900 0.038 0.000 1.341 777 G CA -0.353 44.795 45.100 0.080 0.000 0.880 777 G HN 0.689 nan 8.290 nan 0.000 0.566 778 C N -0.878 118.436 119.300 0.023 0.000 2.604 778 C HA 0.685 5.145 4.460 -0.001 0.000 0.396 778 C C 2.123 177.101 174.990 -0.020 0.000 1.282 778 C CA -0.017 58.989 59.018 -0.020 0.000 2.292 778 C CB 0.649 28.377 27.740 -0.020 0.000 2.633 778 C HN 1.267 nan 8.230 nan 0.000 0.620 779 L N 1.903 123.061 121.223 -0.109 0.000 2.131 779 L HA -0.027 4.312 4.340 -0.001 0.000 0.210 779 L C 2.154 178.999 176.870 -0.042 0.000 1.092 779 L CA 1.581 56.309 54.840 -0.186 0.000 0.759 779 L CB -1.192 40.658 42.059 -0.348 0.000 0.903 779 L HN 0.926 nan 8.230 nan 0.000 0.435 780 L N -0.426 120.797 121.223 0.000 0.000 2.012 780 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 780 L C 2.464 179.391 176.870 0.095 0.000 1.073 780 L CA 2.129 57.004 54.840 0.059 0.000 0.748 780 L CB -0.622 41.471 42.059 0.057 0.000 0.891 780 L HN 0.400 nan 8.230 nan 0.000 0.431 781 E N -1.858 118.394 120.200 0.086 0.000 2.107 781 E HA -0.265 4.085 4.350 -0.001 0.000 0.191 781 E C 2.129 178.815 176.600 0.142 0.000 0.982 781 E CA 1.248 57.706 56.400 0.097 0.000 0.809 781 E CB -0.440 29.304 29.700 0.073 0.000 0.756 781 E HN 0.599 nan 8.360 nan 0.000 0.459 782 Y N 0.334 120.661 120.300 0.045 0.000 2.128 782 Y HA -0.232 4.317 4.550 -0.001 0.000 0.284 782 Y C 2.157 178.158 175.900 0.168 0.000 1.154 782 Y CA 1.991 60.156 58.100 0.108 0.000 1.149 782 Y CB -0.286 38.197 38.460 0.038 0.000 0.976 782 Y HN 0.114 nan 8.280 nan 0.000 0.505 783 V N -2.324 117.761 119.914 0.285 0.000 2.759 783 V HA -0.193 3.927 4.120 -0.001 0.000 0.256 783 V C 1.986 178.245 176.094 0.276 0.000 1.080 783 V CA 2.309 64.804 62.300 0.326 0.000 1.101 783 V CB -1.060 30.934 31.823 0.285 0.000 0.698 783 V HN 0.465 nan 8.190 nan 0.000 0.477 784 H N 0.708 119.834 119.070 0.094 0.000 2.372 784 H HA 0.056 4.611 4.556 -0.001 0.000 0.301 784 H C 2.320 177.605 175.328 -0.072 0.000 1.065 784 H CA 1.948 58.018 56.048 0.036 0.000 1.364 784 H CB 0.176 29.953 29.762 0.025 0.000 1.406 784 H HN 0.582 nan 8.280 nan 0.000 0.521 785 E N -0.780 119.349 120.200 -0.119 0.000 2.152 785 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 785 E C 0.561 176.833 176.600 -0.546 0.000 0.983 785 E CA 0.864 57.036 56.400 -0.381 0.000 0.818 785 E CB 0.173 29.549 29.700 -0.541 0.000 0.758 785 E HN 0.694 nan 8.360 nan 0.000 0.467 786 H N -1.020 117.939 119.070 -0.185 0.000 2.486 786 H HA 0.200 4.755 4.556 -0.001 0.000 0.284 786 H C 1.139 176.422 175.328 -0.075 0.000 1.103 786 H CA -0.242 55.702 56.048 -0.174 0.000 1.089 786 H CB 0.550 30.121 29.762 -0.319 0.000 1.603 786 H HN -0.016 nan 8.280 nan 0.000 0.557 787 K N 1.134 121.503 120.400 -0.053 0.000 2.097 787 K HA -0.238 4.082 4.320 -0.001 0.000 0.214 787 K C 0.658 177.079 176.600 -0.300 0.000 1.052 787 K CA 2.418 58.580 56.287 -0.209 0.000 0.932 787 K CB 0.129 32.406 32.500 -0.372 0.000 0.716 787 K HN 0.438 nan 8.250 nan 0.000 0.455 788 D N -0.691 119.592 120.400 -0.194 0.000 2.317 788 D HA -0.071 4.569 4.640 -0.001 0.000 0.211 788 D C 0.315 176.575 176.300 -0.067 0.000 0.966 788 D CA 0.537 54.443 54.000 -0.155 0.000 0.876 788 D CB 0.031 40.755 40.800 -0.127 0.000 0.927 788 D HN 0.126 nan 8.370 nan 0.000 0.519 789 N N 0.201 118.897 118.700 -0.006 0.000 2.480 789 N HA 0.280 5.020 4.740 -0.001 0.000 0.281 789 N C -0.812 174.741 175.510 0.073 0.000 1.381 789 N CA -0.177 52.889 53.050 0.027 0.000 0.903 789 N CB 1.054 39.556 38.487 0.026 0.000 1.274 789 N HN 0.218 nan 8.380 nan 0.000 0.505 790 I N -0.016 120.623 120.570 0.115 0.000 2.466 790 I HA 0.451 4.620 4.170 -0.001 0.000 0.289 790 I C 0.731 176.926 176.117 0.130 0.000 1.026 790 I CA -0.855 60.546 61.300 0.168 0.000 1.078 790 I CB 2.111 40.332 38.000 0.369 0.000 1.249 790 I HN -0.036 nan 8.210 nan 0.000 0.429 791 G N 2.143 110.956 108.800 0.022 0.000 2.613 791 G HA2 0.342 4.302 3.960 -0.001 0.000 0.303 791 G HA3 0.342 4.302 3.960 -0.001 0.000 0.303 791 G C 0.853 175.726 174.900 -0.044 0.000 1.312 791 G CA -0.011 45.094 45.100 0.007 0.000 1.036 791 G HN 0.624 nan 8.290 nan 0.000 0.513 792 S N -1.217 114.469 115.700 -0.023 0.000 2.402 792 S HA -0.188 4.282 4.470 -0.001 0.000 0.229 792 S C 2.047 176.596 174.600 -0.085 0.000 1.021 792 S CA 1.690 59.871 58.200 -0.032 0.000 0.974 792 S CB -0.278 62.933 63.200 0.018 0.000 0.800 792 S HN 0.522 nan 8.310 nan 0.000 0.484 793 Q N 1.653 121.393 119.800 -0.100 0.000 1.990 793 Q HA 0.083 4.422 4.340 -0.001 0.000 0.200 793 Q C 2.072 177.919 176.000 -0.254 0.000 0.980 793 Q CA 1.659 57.388 55.803 -0.123 0.000 0.832 793 Q CB -0.745 27.940 28.738 -0.089 0.000 0.897 793 Q HN 0.616 nan 8.270 nan 0.000 0.427 794 L N -0.218 120.774 121.223 -0.386 0.000 2.013 794 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 794 L C 2.447 178.621 176.870 -1.159 0.000 1.073 794 L CA 1.236 55.597 54.840 -0.797 0.000 0.753 794 L CB -0.544 40.992 42.059 -0.872 0.000 0.890 794 L HN 0.310 nan 8.230 nan 0.000 0.432 795 L N -0.730 120.032 121.223 -0.769 0.000 2.046 795 L HA -0.255 4.084 4.340 -0.001 0.000 0.208 795 L C 2.478 179.193 176.870 -0.260 0.000 1.077 795 L CA 1.289 55.854 54.840 -0.459 0.000 0.747 795 L CB -0.368 41.547 42.059 -0.241 0.000 0.896 795 L HN 0.252 nan 8.230 nan 0.000 0.432 796 L N -0.676 120.424 121.223 -0.205 0.000 2.156 796 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 796 L C 2.249 179.061 176.870 -0.097 0.000 1.095 796 L CA 0.678 55.460 54.840 -0.096 0.000 0.770 796 L CB -0.527 41.541 42.059 0.016 0.000 0.914 796 L HN 0.314 nan 8.230 nan 0.000 0.439 797 N N -0.683 117.914 118.700 -0.173 0.000 2.120 797 N HA -0.191 4.549 4.740 -0.001 0.000 0.188 797 N C 1.560 177.058 175.510 -0.020 0.000 1.024 797 N CA 1.118 54.096 53.050 -0.119 0.000 0.852 797 N CB -0.236 38.143 38.487 -0.180 0.000 1.003 797 N HN 0.308 nan 8.380 nan 0.000 0.424 798 W N 1.189 122.438 121.300 -0.085 0.000 2.338 798 W HA -0.086 4.574 4.660 -0.001 0.000 0.304 798 W C 2.393 178.835 176.519 -0.128 0.000 1.212 798 W CA -0.012 57.270 57.345 -0.106 0.000 1.264 798 W CB -1.512 27.889 29.460 -0.099 0.000 1.142 798 W HN 0.094 nan 8.180 nan 0.000 0.512 799 C N -0.300 119.004 119.300 0.007 0.000 2.413 799 C HA -0.178 4.282 4.460 -0.001 0.000 0.276 799 C C 2.819 177.842 174.990 0.055 0.000 1.248 799 C CA 1.080 59.993 59.018 -0.175 0.000 1.742 799 C CB -1.414 25.820 27.740 -0.842 0.000 2.017 799 C HN 0.114 nan 8.230 nan 0.000 0.481 800 V N 0.483 120.435 119.914 0.064 0.000 2.343 800 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 800 V C 2.463 178.594 176.094 0.062 0.000 1.051 800 V CA 1.924 64.297 62.300 0.121 0.000 1.036 800 V CB -0.868 31.012 31.823 0.095 0.000 0.654 800 V HN 0.621 nan 8.190 nan 0.000 0.451 801 Q N -0.460 119.319 119.800 -0.035 0.000 2.079 801 Q HA -0.104 4.236 4.340 -0.001 0.000 0.200 801 Q C 2.292 178.243 176.000 -0.082 0.000 0.974 801 Q CA 1.664 57.305 55.803 -0.270 0.000 0.840 801 Q CB -0.218 28.222 28.738 -0.496 0.000 0.898 801 Q HN 0.578 nan 8.270 nan 0.000 0.430 802 I N 0.745 121.346 120.570 0.051 0.000 2.226 802 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 802 I C 2.417 178.596 176.117 0.104 0.000 1.100 802 I CA 0.997 62.374 61.300 0.128 0.000 1.374 802 I CB -0.378 37.752 38.000 0.216 0.000 1.057 802 I HN 0.148 nan 8.210 nan 0.000 0.413 803 A N 0.597 123.507 122.820 0.150 0.000 1.933 803 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 803 A C 2.343 179.882 177.584 -0.075 0.000 1.175 803 A CA 1.541 53.552 52.037 -0.043 0.000 0.628 803 A CB -0.409 18.617 19.000 0.045 0.000 0.814 803 A HN 0.299 nan 8.150 nan 0.000 0.444 804 K N -0.863 119.554 120.400 0.029 0.000 2.057 804 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 804 K C 2.147 178.690 176.600 -0.096 0.000 1.049 804 K CA 1.044 57.385 56.287 0.090 0.000 0.931 804 K CB -0.438 32.234 32.500 0.285 0.000 0.714 804 K HN 0.472 nan 8.250 nan 0.000 0.440 805 G N 1.091 109.808 108.800 -0.137 0.000 2.440 805 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 805 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 805 G C 1.420 176.096 174.900 -0.374 0.000 1.154 805 G CA 0.641 45.519 45.100 -0.370 0.000 0.767 805 G HN 0.088 nan 8.290 nan 0.000 0.552 806 M N -0.049 119.304 119.600 -0.412 0.000 2.229 806 M HA 0.182 4.662 4.480 -0.001 0.000 0.264 806 M C 2.603 178.584 176.300 -0.531 0.000 1.063 806 M CA 0.807 55.696 55.300 -0.686 0.000 1.114 806 M CB -0.902 30.712 32.600 -1.642 0.000 1.387 806 M HN 0.260 nan 8.290 nan 0.000 0.420 807 M N -1.518 117.887 119.600 -0.325 0.000 2.080 807 M HA -0.265 4.215 4.480 -0.001 0.000 0.260 807 M C 2.281 178.521 176.300 -0.100 0.000 1.068 807 M CA 1.861 57.097 55.300 -0.106 0.000 1.109 807 M CB -0.686 31.915 32.600 0.001 0.000 1.342 807 M HN 0.152 nan 8.290 nan 0.000 0.405 808 Y N 1.131 121.272 120.300 -0.265 0.000 2.097 808 Y HA -0.280 4.270 4.550 -0.001 0.000 0.282 808 Y C 1.990 177.762 175.900 -0.213 0.000 1.152 808 Y CA 1.859 59.820 58.100 -0.231 0.000 1.136 808 Y CB -0.360 37.868 38.460 -0.386 0.000 0.975 808 Y HN 0.088 nan 8.280 nan 0.000 0.498 809 L N 0.032 121.179 121.223 -0.126 0.000 2.042 809 L HA -0.269 4.071 4.340 -0.001 0.000 0.210 809 L C 2.596 179.409 176.870 -0.095 0.000 1.076 809 L CA 2.052 56.813 54.840 -0.131 0.000 0.749 809 L CB -0.600 41.395 42.059 -0.107 0.000 0.893 809 L HN 0.344 nan 8.230 nan 0.000 0.432 810 E N 0.133 120.244 120.200 -0.149 0.000 2.072 810 E HA -0.289 4.061 4.350 -0.001 0.000 0.191 810 E C 2.027 178.428 176.600 -0.332 0.000 0.985 810 E CA 1.270 57.447 56.400 -0.372 0.000 0.801 810 E CB 0.110 29.632 29.700 -0.298 0.000 0.750 810 E HN 0.332 nan 8.360 nan 0.000 0.452 811 E N 0.723 120.778 120.200 -0.242 0.000 2.204 811 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 811 E C 1.533 177.998 176.600 -0.224 0.000 0.990 811 E CA 1.186 57.456 56.400 -0.217 0.000 0.821 811 E CB 0.049 29.622 29.700 -0.211 0.000 0.750 811 E HN 0.144 nan 8.360 nan 0.000 0.477 812 R N -0.339 120.002 120.500 -0.264 0.000 2.334 812 R HA 0.286 4.625 4.340 -0.001 0.000 0.216 812 R C 0.100 176.358 176.300 -0.070 0.000 0.905 812 R CA 0.319 56.292 56.100 -0.211 0.000 1.064 812 R CB 0.209 30.316 30.300 -0.322 0.000 1.046 812 R HN 0.042 nan 8.270 nan 0.000 0.508 813 R N 0.397 120.897 120.500 -0.001 0.000 3.651 813 R HA -0.145 4.195 4.340 -0.001 0.000 0.292 813 R C -0.617 175.807 176.300 0.207 0.000 1.161 813 R CA 0.400 56.617 56.100 0.195 0.000 0.787 813 R CB -1.900 28.479 30.300 0.132 0.000 1.249 813 R HN 0.196 nan 8.270 nan 0.000 0.476 814 L N 1.030 122.361 121.223 0.181 0.000 2.262 814 L HA 0.390 4.729 4.340 -0.001 0.000 0.288 814 L C -0.144 176.827 176.870 0.168 0.000 1.035 814 L CA -0.793 54.116 54.840 0.115 0.000 0.820 814 L CB 1.245 43.330 42.059 0.043 0.000 1.204 814 L HN -0.119 nan 8.230 nan 0.000 0.424 815 V N 4.779 124.741 119.914 0.080 0.000 2.432 815 V HA 0.101 4.221 4.120 -0.001 0.000 0.275 815 V C 0.839 177.019 176.094 0.144 0.000 1.043 815 V CA -0.409 61.937 62.300 0.078 0.000 0.925 815 V CB 1.138 32.921 31.823 -0.067 0.000 0.985 815 V HN 0.759 nan 8.190 nan 0.000 0.466 816 H N 4.841 123.983 119.070 0.120 0.000 2.384 816 H HA 0.095 4.651 4.556 -0.001 0.000 0.300 816 H C 1.734 177.093 175.328 0.052 0.000 1.057 816 H CA 1.738 57.854 56.048 0.114 0.000 1.370 816 H CB 0.337 30.188 29.762 0.148 0.000 1.417 816 H HN 0.751 nan 8.280 nan 0.000 0.527 817 R N -1.130 119.569 120.500 0.332 0.000 3.405 817 R HA -0.167 4.172 4.340 -0.001 0.000 0.458 817 R C -0.487 175.938 176.300 0.209 0.000 0.589 817 R CA 1.388 57.581 56.100 0.155 0.000 1.480 817 R CB -1.446 28.737 30.300 -0.195 0.000 2.107 817 R HN 0.378 nan 8.270 nan 0.000 0.379 818 D N 0.220 120.758 120.400 0.230 0.000 3.216 818 D HA 0.140 4.780 4.640 -0.001 0.000 0.348 818 D C -1.281 174.846 176.300 -0.288 0.000 1.407 818 D CA -0.338 53.706 54.000 0.073 0.000 0.744 818 D CB 0.358 41.259 40.800 0.169 0.000 1.264 818 D HN 0.060 nan 8.370 nan 0.000 0.543 819 L N 1.555 122.557 121.223 -0.367 0.000 2.369 819 L HA 0.708 5.048 4.340 -0.001 0.000 0.279 819 L C -0.537 176.276 176.870 -0.094 0.000 1.108 819 L CA 0.254 54.865 54.840 -0.381 0.000 0.852 819 L CB 0.437 42.414 42.059 -0.137 0.000 1.169 819 L HN 0.195 nan 8.230 nan 0.000 0.452 820 A N 3.957 126.677 122.820 -0.167 0.000 2.609 820 A HA 0.744 5.064 4.320 -0.001 0.000 0.291 820 A C 0.603 178.151 177.584 -0.060 0.000 1.096 820 A CA -0.162 51.778 52.037 -0.162 0.000 0.684 820 A CB 0.749 19.294 19.000 -0.760 0.000 1.282 820 A HN 0.972 nan 8.150 nan 0.000 0.412 821 A N 0.333 123.185 122.820 0.053 0.000 2.024 821 A HA -0.149 4.170 4.320 -0.001 0.000 0.220 821 A C 1.936 179.501 177.584 -0.033 0.000 1.164 821 A CA 2.000 54.053 52.037 0.026 0.000 0.643 821 A CB -0.594 18.465 19.000 0.098 0.000 0.806 821 A HN 0.978 nan 8.150 nan 0.000 0.451 822 R N -1.146 119.313 120.500 -0.067 0.000 2.189 822 R HA 0.030 4.370 4.340 -0.001 0.000 0.218 822 R C 0.480 176.734 176.300 -0.076 0.000 1.074 822 R CA 1.417 57.471 56.100 -0.077 0.000 0.991 822 R CB -0.355 29.876 30.300 -0.115 0.000 0.883 822 R HN 0.284 nan 8.270 nan 0.000 0.457 823 N N 0.615 119.265 118.700 -0.082 0.000 2.235 823 N HA 0.126 4.865 4.740 -0.001 0.000 0.209 823 N C -1.037 174.472 175.510 -0.002 0.000 1.122 823 N CA 0.093 53.123 53.050 -0.034 0.000 0.845 823 N CB 1.239 39.718 38.487 -0.013 0.000 1.004 823 N HN -0.024 nan 8.380 nan 0.000 0.499 824 V N 2.024 121.915 119.914 -0.038 0.000 2.384 824 V HA 0.417 4.536 4.120 -0.001 0.000 0.287 824 V C 0.227 176.263 176.094 -0.096 0.000 1.020 824 V CA -0.731 61.538 62.300 -0.052 0.000 0.850 824 V CB 1.899 33.674 31.823 -0.081 0.000 0.987 824 V HN -0.021 nan 8.190 nan 0.000 0.436 825 L N 4.358 125.528 121.223 -0.088 0.000 2.358 825 L HA 0.674 5.013 4.340 -0.001 0.000 0.268 825 L C -0.519 176.250 176.870 -0.168 0.000 1.032 825 L CA -1.035 53.742 54.840 -0.106 0.000 0.805 825 L CB 1.975 43.994 42.059 -0.067 0.000 1.253 825 L HN 0.319 nan 8.230 nan 0.000 0.452 826 V N 1.368 121.182 119.914 -0.167 0.000 2.313 826 V HA 0.159 4.278 4.120 -0.001 0.000 0.278 826 V C 0.631 176.683 176.094 -0.070 0.000 1.017 826 V CA -0.500 61.662 62.300 -0.230 0.000 0.823 826 V CB 1.093 32.647 31.823 -0.449 0.000 1.010 826 V HN 0.709 nan 8.190 nan 0.000 0.443 827 K N 3.814 124.146 120.400 -0.114 0.000 2.044 827 K HA 0.041 4.360 4.320 -0.001 0.000 0.204 827 K C 0.818 177.517 176.600 0.165 0.000 1.049 827 K CA 1.339 57.597 56.287 -0.048 0.000 0.945 827 K CB 0.244 32.571 32.500 -0.289 0.000 0.724 827 K HN 0.845 nan 8.250 nan 0.000 0.440 828 S N -2.542 113.235 115.700 0.128 0.000 2.570 828 S HA 0.402 4.872 4.470 -0.001 0.000 0.270 828 S C -2.518 172.084 174.600 0.004 0.000 1.149 828 S CA -1.279 57.003 58.200 0.136 0.000 0.837 828 S CB 1.544 64.864 63.200 0.200 0.000 1.124 828 S HN -0.157 nan 8.310 nan 0.000 0.465 829 P HA -0.136 nan 4.420 nan 0.000 0.218 829 P C 0.565 178.031 177.300 0.276 0.000 1.154 829 P CA 1.691 64.829 63.100 0.063 0.000 0.872 829 P CB -0.098 31.656 31.700 0.091 0.000 0.790 830 N N -1.490 117.333 118.700 0.204 0.000 2.453 830 N HA -0.003 4.736 4.740 -0.001 0.000 0.270 830 N C -0.836 174.854 175.510 0.300 0.000 1.195 830 N CA -0.155 53.018 53.050 0.206 0.000 0.902 830 N CB -0.701 37.837 38.487 0.085 0.000 1.186 830 N HN 0.168 nan 8.380 nan 0.000 0.510 831 H N -0.632 118.555 119.070 0.195 0.000 3.139 831 H HA 0.228 4.784 4.556 -0.001 0.000 0.322 831 H C -1.352 174.042 175.328 0.110 0.000 1.345 831 H CA -0.715 55.436 56.048 0.172 0.000 1.637 831 H CB 0.416 30.262 29.762 0.140 0.000 1.959 831 H HN 0.002 nan 8.280 nan 0.000 0.586 832 V N 1.733 121.730 119.914 0.139 0.000 2.732 832 V HA 0.638 4.758 4.120 -0.001 0.000 0.310 832 V C -0.471 175.638 176.094 0.025 0.000 1.053 832 V CA -0.784 61.473 62.300 -0.072 0.000 0.957 832 V CB 2.057 33.751 31.823 -0.214 0.000 1.018 832 V HN 0.542 nan 8.190 nan 0.000 0.452 833 K N 3.612 123.988 120.400 -0.041 0.000 2.397 833 K HA 0.620 4.939 4.320 -0.001 0.000 0.253 833 K C -1.153 175.479 176.600 0.053 0.000 0.932 833 K CA -0.679 55.632 56.287 0.041 0.000 0.795 833 K CB 2.660 35.148 32.500 -0.019 0.000 1.159 833 K HN 0.674 nan 8.250 nan 0.000 0.424 834 I N 1.732 122.370 120.570 0.114 0.000 2.496 834 I HA 0.069 4.239 4.170 -0.001 0.000 0.285 834 I C 0.720 176.993 176.117 0.260 0.000 1.080 834 I CA 0.393 61.791 61.300 0.163 0.000 1.404 834 I CB 1.237 39.346 38.000 0.181 0.000 1.403 834 I HN 0.559 nan 8.210 nan 0.000 0.539 835 T N 2.678 117.356 114.554 0.207 0.000 2.888 835 T HA 0.264 4.613 4.350 -0.001 0.000 0.288 835 T C -0.302 174.397 174.700 -0.001 0.000 1.063 835 T CA -0.264 61.882 62.100 0.076 0.000 1.010 835 T CB 0.989 69.834 68.868 -0.038 0.000 1.214 835 T HN 0.725 nan 8.240 nan 0.000 0.533 836 D N 0.167 120.341 120.400 -0.377 0.000 3.041 836 D HA -0.140 4.500 4.640 -0.001 0.000 0.220 836 D C -0.237 175.614 176.300 -0.748 0.000 1.157 836 D CA 0.972 54.693 54.000 -0.464 0.000 0.876 836 D CB -1.959 38.714 40.800 -0.212 0.000 1.107 836 D HN 0.498 nan 8.370 nan 0.000 0.422 837 F N -0.869 118.670 119.950 -0.685 0.000 2.529 837 F HA 0.471 4.998 4.527 -0.000 0.000 0.365 837 F C 1.630 177.136 175.800 -0.491 0.000 1.102 837 F CA -0.408 57.038 58.000 -0.924 0.000 1.271 837 F CB 0.426 39.156 39.000 -0.451 0.000 1.120 837 F HN 0.028 nan 8.300 nan 0.000 0.579 838 G N 3.112 111.770 108.800 -0.236 0.000 2.356 838 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.296 838 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.296 838 G C 0.357 175.121 174.900 -0.227 0.000 1.022 838 G CA 0.453 45.468 45.100 -0.141 0.000 0.961 838 G HN 0.844 nan 8.290 nan 0.000 0.510 839 L N -0.268 120.745 121.223 -0.350 0.000 2.341 839 L HA 0.482 4.821 4.340 -0.001 0.000 0.214 839 L C 2.761 179.453 176.870 -0.297 0.000 1.115 839 L CA 2.413 56.985 54.840 -0.446 0.000 0.820 839 L CB -0.261 41.327 42.059 -0.784 0.000 0.944 839 L HN 0.488 nan 8.230 nan 0.000 0.452 840 A N -0.827 121.899 122.820 -0.156 0.000 2.066 840 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 840 A C 2.311 179.894 177.584 -0.002 0.000 1.157 840 A CA 0.919 52.964 52.037 0.014 0.000 0.670 840 A CB -0.450 18.521 19.000 -0.048 0.000 0.804 840 A HN 0.394 nan 8.150 nan 0.000 0.453 841 R N -1.175 119.299 120.500 -0.044 0.000 2.241 841 R HA -0.042 4.297 4.340 -0.001 0.000 0.224 841 R C 1.167 177.476 176.300 0.015 0.000 1.101 841 R CA 0.914 57.002 56.100 -0.019 0.000 0.995 841 R CB -0.208 30.069 30.300 -0.037 0.000 0.870 841 R HN 0.422 nan 8.270 nan 0.000 0.463 842 L N -0.953 120.283 121.223 0.021 0.000 2.286 842 L HA 0.198 4.538 4.340 -0.001 0.000 0.203 842 L C 0.761 177.699 176.870 0.113 0.000 1.068 842 L CA 1.048 55.945 54.840 0.095 0.000 0.811 842 L CB 0.160 42.276 42.059 0.094 0.000 0.989 842 L HN -0.028 nan 8.230 nan 0.000 0.467 859 I N 0.995 121.687 120.570 0.203 0.000 2.194 859 I HA -0.220 3.950 4.170 -0.001 0.000 0.246 859 I C 1.834 177.990 176.117 0.065 0.000 1.093 859 I CA 1.394 62.740 61.300 0.077 0.000 1.355 859 I CB -0.636 37.358 38.000 -0.010 0.000 1.046 859 I HN 0.225 nan 8.210 nan 0.000 0.413 860 K N -0.980 119.505 120.400 0.141 0.000 2.504 860 K HA -0.114 4.206 4.320 -0.001 0.000 0.195 860 K C 1.796 178.378 176.600 -0.028 0.000 1.036 860 K CA 0.588 56.858 56.287 -0.029 0.000 0.984 860 K CB 0.061 32.493 32.500 -0.114 0.000 0.788 860 K HN 0.454 nan 8.250 nan 0.000 0.488 861 W N 0.239 121.647 121.300 0.180 0.000 2.915 861 W HA 0.243 4.902 4.660 -0.001 0.000 0.276 861 W C 0.495 177.159 176.519 0.242 0.000 1.215 861 W CA -0.449 57.055 57.345 0.265 0.000 1.514 861 W CB 0.264 29.855 29.460 0.217 0.000 1.017 861 W HN -0.005 nan 8.180 nan 0.000 0.598 862 M N 0.779 120.529 119.600 0.249 0.000 2.238 862 M HA 0.273 4.753 4.480 -0.001 0.000 0.347 862 M C 0.657 176.624 176.300 -0.555 0.000 1.173 862 M CA -0.008 55.286 55.300 -0.011 0.000 1.147 862 M CB 0.953 33.547 32.600 -0.010 0.000 1.547 862 M HN -0.251 nan 8.290 nan 0.000 0.455 863 A N 2.189 124.567 122.820 -0.736 0.000 2.366 863 A HA 0.197 4.516 4.320 -0.001 0.000 0.249 863 A C 0.735 177.776 177.584 -0.905 0.000 1.084 863 A CA -0.570 50.649 52.037 -1.363 0.000 0.794 863 A CB 0.292 18.934 19.000 -0.596 0.000 1.034 863 A HN 0.928 nan 8.150 nan 0.000 0.491 864 L N 0.844 121.504 121.223 -0.939 0.000 2.131 864 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 864 L C 2.498 179.216 176.870 -0.254 0.000 1.092 864 L CA 2.694 57.251 54.840 -0.471 0.000 0.759 864 L CB -0.853 41.062 42.059 -0.239 0.000 0.903 864 L HN 0.932 nan 8.230 nan 0.000 0.435 865 E N -1.912 118.184 120.200 -0.173 0.000 2.118 865 E HA -0.243 4.107 4.350 -0.001 0.000 0.195 865 E C 2.081 178.599 176.600 -0.137 0.000 0.992 865 E CA 1.741 58.136 56.400 -0.009 0.000 0.804 865 E CB -0.918 28.783 29.700 0.002 0.000 0.741 865 E HN 0.552 nan 8.360 nan 0.000 0.458 866 C N 0.746 119.843 119.300 -0.339 0.000 2.467 866 C HA 0.132 4.592 4.460 -0.001 0.000 0.279 866 C C 2.605 177.350 174.990 -0.409 0.000 1.347 866 C CA -0.073 58.625 59.018 -0.533 0.000 1.748 866 C CB -0.742 26.576 27.740 -0.704 0.000 1.977 866 C HN 0.404 nan 8.230 nan 0.000 0.501 867 I N 0.496 120.826 120.570 -0.401 0.000 2.202 867 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 867 I C 2.678 178.522 176.117 -0.456 0.000 1.091 867 I CA 1.482 62.525 61.300 -0.428 0.000 1.368 867 I CB -0.600 37.062 38.000 -0.562 0.000 1.058 867 I HN 0.460 nan 8.210 nan 0.000 0.410 868 H N -0.345 118.500 119.070 -0.374 0.000 2.306 868 H HA 0.017 4.573 4.556 -0.001 0.000 0.307 868 H C 1.547 176.544 175.328 -0.552 0.000 1.061 868 H CA 1.526 57.227 56.048 -0.578 0.000 1.359 868 H CB -0.291 28.880 29.762 -0.984 0.000 1.407 868 H HN 0.361 nan 8.280 nan 0.000 0.517 869 Y N -0.240 120.060 120.300 0.000 0.000 2.458 869 Y HA 0.264 4.814 4.550 -0.001 0.000 0.256 869 Y C 0.718 176.561 175.900 -0.094 0.000 1.159 869 Y CA -0.316 57.762 58.100 -0.038 0.000 1.261 869 Y CB 0.529 38.967 38.460 -0.036 0.000 1.119 869 Y HN -0.096 nan 8.280 nan 0.000 0.524 870 R N 1.000 121.442 120.500 -0.097 0.000 3.627 870 R HA -0.224 4.115 4.340 -0.001 0.000 0.281 870 R C -0.049 176.079 176.300 -0.287 0.000 1.140 870 R CA 0.589 56.542 56.100 -0.246 0.000 0.761 870 R CB -1.261 29.043 30.300 0.007 0.000 1.181 870 R HN 0.247 nan 8.270 nan 0.000 0.472 871 K N 1.402 121.652 120.400 -0.251 0.000 2.183 871 K HA 0.133 4.452 4.320 -0.001 0.000 0.272 871 K C -0.703 175.765 176.600 -0.220 0.000 1.113 871 K CA -0.084 56.123 56.287 -0.133 0.000 0.949 871 K CB 0.117 32.594 32.500 -0.039 0.000 1.365 871 K HN -0.032 nan 8.250 nan 0.000 0.420 872 F N 1.938 121.910 119.950 0.036 0.000 2.445 872 F HA 0.143 4.669 4.527 -0.001 0.000 0.359 872 F C 1.119 176.918 175.800 -0.002 0.000 1.101 872 F CA 0.196 58.215 58.000 0.031 0.000 1.177 872 F CB 1.481 40.506 39.000 0.041 0.000 1.110 872 F HN 0.313 nan 8.300 nan 0.000 0.522 873 T N 1.147 115.792 114.554 0.153 0.000 2.812 873 T HA 0.245 4.594 4.350 -0.001 0.000 0.294 873 T C 0.908 175.643 174.700 0.058 0.000 1.159 873 T CA -0.594 61.526 62.100 0.034 0.000 1.008 873 T CB 0.945 69.846 68.868 0.055 0.000 1.289 873 T HN 0.595 nan 8.240 nan 0.000 0.514 874 H N 0.609 119.789 119.070 0.183 0.000 2.456 874 H HA 0.007 4.562 4.556 -0.001 0.000 0.296 874 H C 1.786 177.227 175.328 0.189 0.000 1.079 874 H CA 1.209 57.395 56.048 0.229 0.000 1.322 874 H CB 0.336 30.214 29.762 0.195 0.000 1.388 874 H HN 0.418 nan 8.280 nan 0.000 0.538 875 Q N 0.397 120.325 119.800 0.214 0.000 2.331 875 Q HA -0.030 4.310 4.340 -0.001 0.000 0.203 875 Q C 2.342 178.454 176.000 0.187 0.000 0.944 875 Q CA 0.854 56.730 55.803 0.123 0.000 0.892 875 Q CB 0.040 28.832 28.738 0.090 0.000 0.983 875 Q HN 0.525 nan 8.270 nan 0.000 0.482 876 S N 0.116 115.943 115.700 0.211 0.000 2.436 876 S HA -0.070 4.400 4.470 -0.001 0.000 0.228 876 S C 1.299 176.113 174.600 0.358 0.000 1.014 876 S CA 0.731 59.076 58.200 0.242 0.000 0.950 876 S CB 0.030 63.311 63.200 0.136 0.000 0.784 876 S HN 0.088 nan 8.310 nan 0.000 0.504 877 D N 1.639 122.268 120.400 0.382 0.000 2.219 877 D HA 0.017 4.657 4.640 -0.001 0.000 0.205 877 D C 1.949 178.592 176.300 0.572 0.000 0.970 877 D CA 0.553 54.848 54.000 0.492 0.000 0.851 877 D CB -0.278 40.861 40.800 0.564 0.000 0.943 877 D HN 0.314 nan 8.370 nan 0.000 0.488 878 V N 0.561 120.667 119.914 0.320 0.000 2.358 878 V HA -0.184 3.936 4.120 -0.001 0.000 0.246 878 V C 2.179 178.474 176.094 0.336 0.000 1.047 878 V CA 1.097 63.445 62.300 0.081 0.000 1.035 878 V CB -0.442 31.223 31.823 -0.264 0.000 0.658 878 V HN 0.389 nan 8.190 nan 0.000 0.452 879 W N 1.294 122.731 121.300 0.228 0.000 2.317 879 W HA -0.234 4.426 4.660 -0.001 0.000 0.318 879 W C 2.553 179.347 176.519 0.458 0.000 1.227 879 W CA 2.333 59.889 57.345 0.351 0.000 1.269 879 W CB -0.679 28.976 29.460 0.323 0.000 1.155 879 W HN 0.313 nan 8.180 nan 0.000 0.484 880 S N -0.372 115.803 115.700 0.791 0.000 2.399 880 S HA -0.252 4.218 4.470 -0.001 0.000 0.231 880 S C 1.459 176.412 174.600 0.588 0.000 1.022 880 S CA 1.532 60.151 58.200 0.699 0.000 0.983 880 S CB -0.898 62.632 63.200 0.550 0.000 0.803 880 S HN 0.435 nan 8.310 nan 0.000 0.480 881 Y N 2.323 122.877 120.300 0.423 0.000 2.181 881 Y HA -0.061 4.489 4.550 -0.001 0.000 0.288 881 Y C 2.362 178.423 175.900 0.268 0.000 1.146 881 Y CA 1.341 59.649 58.100 0.346 0.000 1.164 881 Y CB -0.902 37.821 38.460 0.438 0.000 0.982 881 Y HN 0.221 nan 8.280 nan 0.000 0.515 882 G N -0.527 108.433 108.800 0.267 0.000 2.422 882 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 882 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 882 G C 1.583 176.704 174.900 0.369 0.000 1.146 882 G CA 1.439 46.549 45.100 0.017 0.000 0.769 882 G HN 0.374 nan 8.290 nan 0.000 0.547 883 V N 0.836 121.080 119.914 0.551 0.000 2.379 883 V HA -0.139 3.981 4.120 -0.001 0.000 0.245 883 V C 3.078 179.418 176.094 0.410 0.000 1.044 883 V CA 2.188 64.740 62.300 0.421 0.000 1.036 883 V CB -1.032 30.889 31.823 0.162 0.000 0.664 883 V HN 0.349 nan 8.190 nan 0.000 0.453 884 T N 1.918 116.695 114.554 0.372 0.000 2.684 884 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 884 T C 1.854 176.609 174.700 0.091 0.000 1.036 884 T CA 2.281 64.537 62.100 0.261 0.000 1.148 884 T CB -0.401 68.548 68.868 0.135 0.000 0.863 884 T HN 0.693 nan 8.240 nan 0.000 0.436 885 I N -1.872 118.648 120.570 -0.084 0.000 2.439 885 I HA 0.029 4.199 4.170 -0.001 0.000 0.251 885 I C 2.408 178.545 176.117 0.033 0.000 1.139 885 I CA 0.871 62.076 61.300 -0.158 0.000 1.438 885 I CB -0.578 37.168 38.000 -0.423 0.000 1.085 885 I HN 0.236 nan 8.210 nan 0.000 0.427 886 W N 2.678 123.990 121.300 0.020 0.000 2.358 886 W HA -0.161 4.498 4.660 -0.001 0.000 0.303 886 W C 2.308 178.844 176.519 0.029 0.000 1.208 886 W CA 1.946 59.339 57.345 0.081 0.000 1.274 886 W CB -0.056 29.523 29.460 0.199 0.000 1.138 886 W HN 0.118 nan 8.180 nan 0.000 0.515 887 E N 0.079 120.445 120.200 0.278 0.000 2.118 887 E HA -0.260 4.089 4.350 -0.001 0.000 0.195 887 E C 2.156 178.713 176.600 -0.072 0.000 0.992 887 E CA 1.853 58.325 56.400 0.121 0.000 0.804 887 E CB -0.577 29.299 29.700 0.294 0.000 0.741 887 E HN 0.381 nan 8.360 nan 0.000 0.458 888 L N 0.001 121.186 121.223 -0.064 0.000 2.056 888 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 888 L C 2.441 179.105 176.870 -0.344 0.000 1.078 888 L CA 0.607 55.383 54.840 -0.105 0.000 0.749 888 L CB -0.416 41.640 42.059 -0.006 0.000 0.901 888 L HN 0.213 nan 8.230 nan 0.000 0.433 889 M N -0.106 119.274 119.600 -0.366 0.000 2.229 889 M HA -0.089 4.391 4.480 -0.001 0.000 0.264 889 M C 2.303 178.235 176.300 -0.613 0.000 1.063 889 M CA 1.855 56.867 55.300 -0.481 0.000 1.114 889 M CB -1.607 30.819 32.600 -0.290 0.000 1.387 889 M HN 0.402 nan 8.290 nan 0.000 0.420 890 T N -3.641 110.562 114.554 -0.585 0.000 3.129 890 T HA 0.098 4.447 4.350 -0.001 0.000 0.251 890 T C 0.453 175.126 174.700 -0.045 0.000 1.117 890 T CA -0.293 61.555 62.100 -0.420 0.000 1.034 890 T CB -0.653 67.735 68.868 -0.800 0.000 0.968 890 T HN 0.276 nan 8.240 nan 0.000 0.526 891 F N 1.241 121.134 119.950 -0.095 0.000 3.071 891 F HA -0.042 4.485 4.527 -0.001 0.000 0.295 891 F C 1.289 177.133 175.800 0.074 0.000 0.919 891 F CA 0.730 58.735 58.000 0.007 0.000 1.050 891 F CB -2.101 36.889 39.000 -0.017 0.000 1.040 891 F HN 0.615 nan 8.300 nan 0.000 0.692 892 G N -0.836 108.054 108.800 0.150 0.000 2.135 892 G HA2 0.170 4.130 3.960 -0.001 0.000 0.183 892 G HA3 0.170 4.130 3.960 -0.001 0.000 0.183 892 G C 0.420 175.411 174.900 0.151 0.000 1.004 892 G CA -0.124 45.089 45.100 0.188 0.000 0.677 892 G HN 1.337 nan 8.290 nan 0.000 0.512 893 G N 0.132 108.959 108.800 0.046 0.000 2.398 893 G HA2 0.467 4.426 3.960 -0.001 0.000 0.246 893 G HA3 0.467 4.426 3.960 -0.001 0.000 0.246 893 G C 0.195 175.254 174.900 0.265 0.000 1.289 893 G CA -0.247 44.887 45.100 0.057 0.000 0.869 893 G HN 0.417 nan 8.290 nan 0.000 0.543 894 K N 3.630 124.178 120.400 0.248 0.000 2.349 894 K HA 0.195 4.515 4.320 -0.001 0.000 0.289 894 K C -2.169 174.544 176.600 0.190 0.000 1.064 894 K CA -1.097 55.327 56.287 0.228 0.000 0.947 894 K CB 0.969 33.563 32.500 0.156 0.000 1.007 894 K HN 0.282 nan 8.250 nan 0.000 0.478 895 P HA -0.091 nan 4.420 nan 0.000 0.265 895 P C -1.053 176.066 177.300 -0.301 0.000 1.193 895 P CA 0.107 62.903 63.100 -0.507 0.000 0.765 895 P CB 0.127 31.361 31.700 -0.777 0.000 0.823 896 Y N -0.709 119.391 120.300 -0.332 0.000 3.108 896 Y HA -0.271 4.279 4.550 -0.001 0.000 0.208 896 Y C 0.727 176.568 175.900 -0.098 0.000 1.245 896 Y CA 0.141 58.112 58.100 -0.215 0.000 1.171 896 Y CB -2.353 35.964 38.460 -0.237 0.000 1.331 896 Y HN 0.360 nan 8.280 nan 0.000 0.534 897 D N 0.882 121.307 120.400 0.042 0.000 2.425 897 D HA 0.364 5.003 4.640 -0.001 0.000 0.247 897 D C 1.236 177.569 176.300 0.056 0.000 1.147 897 D CA 1.760 55.799 54.000 0.064 0.000 0.879 897 D CB 0.812 41.661 40.800 0.081 0.000 1.179 897 D HN 0.661 nan 8.370 nan 0.000 0.456 898 G N 3.060 111.890 108.800 0.050 0.000 2.143 898 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.249 898 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.249 898 G C 0.355 175.273 174.900 0.030 0.000 0.981 898 G CA 0.216 45.338 45.100 0.037 0.000 0.665 898 G HN 0.530 nan 8.290 nan 0.000 0.528 899 I N 2.368 122.958 120.570 0.034 0.000 2.389 899 I HA 0.345 4.515 4.170 -0.001 0.000 0.288 899 I C -1.619 174.495 176.117 -0.005 0.000 0.999 899 I CA -2.491 58.818 61.300 0.014 0.000 1.129 899 I CB 1.944 39.957 38.000 0.022 0.000 1.288 899 I HN -0.108 nan 8.210 nan 0.000 0.444 900 P HA 0.062 nan 4.420 nan 0.000 0.271 900 P C 0.533 177.800 177.300 -0.054 0.000 1.233 900 P CA -0.111 62.974 63.100 -0.026 0.000 0.789 900 P CB 0.816 32.501 31.700 -0.025 0.000 0.951 901 T N 0.672 115.197 114.554 -0.048 0.000 2.777 901 T HA -0.084 4.266 4.350 -0.001 0.000 0.266 901 T C 1.743 176.385 174.700 -0.097 0.000 1.040 901 T CA 1.246 63.304 62.100 -0.070 0.000 1.141 901 T CB -0.267 68.578 68.868 -0.039 0.000 0.868 901 T HN 0.424 nan 8.240 nan 0.000 0.444 902 R N 0.823 121.278 120.500 -0.075 0.000 2.280 902 R HA 0.055 4.395 4.340 -0.001 0.000 0.207 902 R C 1.798 178.047 176.300 -0.086 0.000 1.043 902 R CA 0.713 56.766 56.100 -0.078 0.000 1.006 902 R CB 0.032 30.299 30.300 -0.055 0.000 0.885 902 R HN 0.501 nan 8.270 nan 0.000 0.467 903 E N 0.101 120.246 120.200 -0.092 0.000 2.474 903 E HA 0.046 4.396 4.350 -0.001 0.000 0.195 903 E C 1.423 177.942 176.600 -0.136 0.000 1.039 903 E CA -0.173 56.173 56.400 -0.090 0.000 0.881 903 E CB 0.412 30.072 29.700 -0.067 0.000 0.970 903 E HN 0.180 nan 8.360 nan 0.000 0.486 904 I N 1.505 121.956 120.570 -0.197 0.000 2.142 904 I HA -0.151 4.018 4.170 -0.001 0.000 0.240 904 I C -0.677 175.292 176.117 -0.247 0.000 1.078 904 I CA 1.369 62.483 61.300 -0.309 0.000 1.343 904 I CB -2.062 35.697 38.000 -0.401 0.000 1.046 904 I HN 0.035 nan 8.210 nan 0.000 0.405 905 P HA -0.125 nan 4.420 nan 0.000 0.215 905 P C 1.001 178.270 177.300 -0.051 0.000 1.157 905 P CA 1.534 64.543 63.100 -0.151 0.000 0.868 905 P CB -0.059 31.540 31.700 -0.169 0.000 0.788 906 D N -0.951 119.423 120.400 -0.043 0.000 2.178 906 D HA -0.117 4.522 4.640 -0.001 0.000 0.202 906 D C 1.922 178.207 176.300 -0.024 0.000 0.974 906 D CA 0.629 54.617 54.000 -0.018 0.000 0.841 906 D CB -0.947 39.840 40.800 -0.021 0.000 0.953 906 D HN 0.101 nan 8.370 nan 0.000 0.478 907 L N 0.051 121.240 121.223 -0.056 0.000 2.017 907 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 907 L C 1.965 178.822 176.870 -0.021 0.000 1.073 907 L CA 1.205 56.014 54.840 -0.050 0.000 0.745 907 L CB -0.080 41.918 42.059 -0.102 0.000 0.894 907 L HN 0.035 nan 8.230 nan 0.000 0.432 908 L N -0.676 120.530 121.223 -0.029 0.000 2.217 908 L HA -0.142 4.198 4.340 -0.001 0.000 0.211 908 L C 2.423 179.340 176.870 0.078 0.000 1.107 908 L CA 0.905 55.774 54.840 0.048 0.000 0.783 908 L CB -0.468 41.635 42.059 0.074 0.000 0.919 908 L HN 0.335 nan 8.230 nan 0.000 0.442 909 E N 0.109 120.338 120.200 0.050 0.000 2.216 909 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 909 E C 1.901 178.528 176.600 0.045 0.000 0.988 909 E CA 0.531 56.965 56.400 0.055 0.000 0.834 909 E CB 0.132 29.857 29.700 0.042 0.000 0.772 909 E HN 0.434 nan 8.360 nan 0.000 0.479 910 K N -0.456 119.964 120.400 0.033 0.000 2.288 910 K HA -0.053 4.267 4.320 -0.001 0.000 0.201 910 K C 1.285 177.908 176.600 0.039 0.000 1.048 910 K CA 0.811 57.116 56.287 0.029 0.000 0.956 910 K CB 0.328 32.840 32.500 0.020 0.000 0.746 910 K HN 0.258 nan 8.250 nan 0.000 0.461 911 G N 1.380 110.211 108.800 0.052 0.000 2.211 911 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.201 911 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.201 911 G C -0.506 174.429 174.900 0.059 0.000 0.997 911 G CA -0.475 44.661 45.100 0.061 0.000 0.652 911 G HN 0.311 nan 8.290 nan 0.000 0.500 912 E N 0.950 121.178 120.200 0.047 0.000 2.299 912 E HA 0.547 4.897 4.350 -0.001 0.000 0.272 912 E C 0.581 177.198 176.600 0.029 0.000 1.043 912 E CA 0.188 56.612 56.400 0.041 0.000 0.895 912 E CB 0.680 30.400 29.700 0.033 0.000 1.011 912 E HN 0.349 nan 8.360 nan 0.000 0.432 913 R N 1.744 122.245 120.500 0.001 0.000 2.939 913 R HA 0.449 4.788 4.340 -0.001 0.000 0.254 913 R C -0.536 175.619 176.300 -0.242 0.000 1.123 913 R CA -0.855 55.157 56.100 -0.146 0.000 1.020 913 R CB 0.907 31.146 30.300 -0.102 0.000 1.206 913 R HN 0.379 nan 8.270 nan 0.000 0.491 914 L N 3.406 124.218 121.223 -0.685 0.000 2.529 914 L HA 0.113 4.452 4.340 -0.001 0.000 0.287 914 L C -1.677 175.116 176.870 -0.127 0.000 1.241 914 L CA -0.872 53.495 54.840 -0.788 0.000 0.857 914 L CB 0.042 41.095 42.059 -1.677 0.000 1.113 914 L HN 0.404 nan 8.230 nan 0.000 0.504 915 P HA 0.005 nan 4.420 nan 0.000 0.276 915 P C -1.205 176.168 177.300 0.122 0.000 1.252 915 P CA -0.673 62.510 63.100 0.139 0.000 0.802 915 P CB 0.556 32.318 31.700 0.104 0.000 1.035 916 Q N 1.592 121.146 119.800 -0.410 0.000 2.255 916 Q HA 0.129 4.469 4.340 -0.001 0.000 0.280 916 Q C -1.995 173.854 176.000 -0.250 0.000 1.068 916 Q CA -1.400 53.874 55.803 -0.882 0.000 0.911 916 Q CB -0.316 27.844 28.738 -0.963 0.000 1.157 916 Q HN 0.248 nan 8.270 nan 0.000 0.380 917 P HA 0.049 nan 4.420 nan 0.000 0.267 917 P C -2.243 174.996 177.300 -0.103 0.000 1.205 917 P CA -1.063 61.947 63.100 -0.150 0.000 0.765 917 P CB 0.654 32.205 31.700 -0.249 0.000 0.828 918 P HA -0.207 nan 4.420 nan 0.000 0.218 918 P C 1.109 178.408 177.300 -0.003 0.000 1.152 918 P CA 1.462 64.547 63.100 -0.025 0.000 0.857 918 P CB -0.411 31.289 31.700 0.000 0.000 0.787 919 I N -5.586 114.993 120.570 0.015 0.000 3.684 919 I HA 0.139 4.309 4.170 -0.001 0.000 0.304 919 I C 0.119 176.254 176.117 0.029 0.000 1.278 919 I CA -0.038 61.289 61.300 0.044 0.000 1.272 919 I CB -0.693 37.375 38.000 0.113 0.000 1.029 919 I HN -0.221 nan 8.210 nan 0.000 0.458 920 C N 2.549 121.856 119.300 0.011 0.000 2.388 920 C HA 0.490 4.950 4.460 -0.001 0.000 0.362 920 C C 1.263 176.290 174.990 0.062 0.000 1.266 920 C CA -0.252 58.797 59.018 0.052 0.000 2.028 920 C CB 0.715 28.493 27.740 0.063 0.000 2.440 920 C HN 0.607 nan 8.230 nan 0.000 0.547 921 T N 0.766 115.383 114.554 0.105 0.000 2.904 921 T HA 0.239 4.588 4.350 -0.001 0.000 0.290 921 T C 1.102 175.895 174.700 0.154 0.000 1.018 921 T CA -0.559 61.603 62.100 0.103 0.000 1.075 921 T CB 0.592 69.518 68.868 0.096 0.000 0.986 921 T HN 0.471 nan 8.240 nan 0.000 0.523 922 I N 0.991 121.645 120.570 0.139 0.000 2.399 922 I HA -0.180 3.990 4.170 -0.001 0.000 0.254 922 I C 1.762 177.984 176.117 0.175 0.000 1.146 922 I CA 1.484 62.898 61.300 0.190 0.000 1.412 922 I CB -0.605 37.479 38.000 0.140 0.000 1.076 922 I HN 0.695 nan 8.210 nan 0.000 0.432 923 D N 0.159 120.655 120.400 0.160 0.000 2.087 923 D HA -0.170 4.470 4.640 -0.001 0.000 0.192 923 D C 2.249 178.609 176.300 0.101 0.000 0.993 923 D CA 2.510 56.599 54.000 0.149 0.000 0.828 923 D CB -0.442 40.530 40.800 0.286 0.000 0.968 923 D HN 0.423 nan 8.370 nan 0.000 0.448 924 V N -0.502 119.511 119.914 0.165 0.000 2.626 924 V HA -0.212 3.908 4.120 -0.001 0.000 0.252 924 V C 2.274 178.480 176.094 0.187 0.000 1.067 924 V CA 1.162 63.555 62.300 0.155 0.000 1.081 924 V CB -1.143 30.836 31.823 0.259 0.000 0.686 924 V HN 0.081 nan 8.190 nan 0.000 0.468 925 Y N 0.531 120.873 120.300 0.070 0.000 2.314 925 Y HA 0.080 4.630 4.550 -0.001 0.000 0.293 925 Y C 2.412 178.310 175.900 -0.002 0.000 1.129 925 Y CA 1.323 59.460 58.100 0.062 0.000 1.201 925 Y CB -0.133 38.384 38.460 0.095 0.000 0.999 925 Y HN 0.118 nan 8.280 nan 0.000 0.541 926 M N -1.435 118.105 119.600 -0.101 0.000 2.319 926 M HA -0.158 4.321 4.480 -0.001 0.000 0.265 926 M C 1.893 178.049 176.300 -0.240 0.000 1.068 926 M CA 0.932 56.107 55.300 -0.208 0.000 1.118 926 M CB -0.307 32.239 32.600 -0.091 0.000 1.395 926 M HN 0.137 nan 8.290 nan 0.000 0.435 927 V N 0.548 120.348 119.914 -0.190 0.000 2.343 927 V HA -0.279 3.841 4.120 -0.001 0.000 0.247 927 V C 2.315 178.245 176.094 -0.274 0.000 1.051 927 V CA 1.624 63.801 62.300 -0.205 0.000 1.036 927 V CB -0.522 31.168 31.823 -0.220 0.000 0.654 927 V HN 0.482 nan 8.190 nan 0.000 0.451 928 M N -0.714 118.679 119.600 -0.345 0.000 2.067 928 M HA -0.149 4.331 4.480 -0.001 0.000 0.260 928 M C 2.255 177.826 176.300 -1.215 0.000 1.069 928 M CA 1.629 56.473 55.300 -0.760 0.000 1.117 928 M CB -0.554 31.691 32.600 -0.593 0.000 1.334 928 M HN 0.201 nan 8.290 nan 0.000 0.407 929 V N 0.766 120.179 119.914 -0.835 0.000 2.380 929 V HA -0.308 3.811 4.120 -0.001 0.000 0.251 929 V C 2.150 178.004 176.094 -0.401 0.000 1.063 929 V CA 1.839 63.821 62.300 -0.529 0.000 1.055 929 V CB -0.743 30.826 31.823 -0.424 0.000 0.657 929 V HN 0.456 nan 8.190 nan 0.000 0.455 930 K N -1.016 119.152 120.400 -0.386 0.000 2.148 930 K HA -0.136 4.184 4.320 -0.001 0.000 0.204 930 K C 2.054 178.480 176.600 -0.289 0.000 1.050 930 K CA 1.569 57.699 56.287 -0.263 0.000 0.942 930 K CB -0.344 32.029 32.500 -0.211 0.000 0.724 930 K HN 0.483 nan 8.250 nan 0.000 0.446 931 C N -0.218 118.787 119.300 -0.492 0.000 2.456 931 C HA -0.024 4.436 4.460 -0.001 0.000 0.279 931 C C 1.102 175.814 174.990 -0.464 0.000 1.427 931 C CA -0.164 58.577 59.018 -0.460 0.000 1.778 931 C CB -0.697 26.715 27.740 -0.546 0.000 1.842 931 C HN 0.558 nan 8.230 nan 0.000 0.531 932 W N -0.121 120.875 121.300 -0.506 0.000 3.015 932 W HA 0.410 5.069 4.660 -0.000 0.000 0.429 932 W C 0.246 176.548 176.519 -0.361 0.000 0.976 932 W CA -1.033 55.703 57.345 -1.014 0.000 2.086 932 W CB -0.960 27.805 29.460 -1.158 0.000 1.125 932 W HN 0.190 nan 8.180 nan 0.000 0.721 933 M N 0.754 120.394 119.600 0.066 0.000 2.238 933 M HA -0.012 4.468 4.480 -0.001 0.000 0.347 933 M C 1.656 178.127 176.300 0.284 0.000 1.173 933 M CA -0.076 55.307 55.300 0.138 0.000 1.147 933 M CB 1.005 33.641 32.600 0.061 0.000 1.547 933 M HN -0.042 nan 8.290 nan 0.000 0.455 934 I N 1.917 122.627 120.570 0.232 0.000 2.179 934 I HA -0.202 3.968 4.170 -0.001 0.000 0.242 934 I C 0.767 176.987 176.117 0.173 0.000 1.088 934 I CA 1.603 63.040 61.300 0.228 0.000 1.357 934 I CB -0.153 37.940 38.000 0.155 0.000 1.051 934 I HN 0.690 nan 8.210 nan 0.000 0.409 935 D N -0.242 120.232 120.400 0.123 0.000 2.348 935 D HA 0.296 4.936 4.640 -0.001 0.000 0.253 935 D C 1.164 177.525 176.300 0.101 0.000 1.161 935 D CA 0.716 54.769 54.000 0.089 0.000 0.876 935 D CB 1.323 42.156 40.800 0.056 0.000 1.160 935 D HN 0.320 nan 8.370 nan 0.000 0.459 936 A N 3.998 126.874 122.820 0.095 0.000 1.969 936 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 936 A C 1.707 179.327 177.584 0.061 0.000 1.169 936 A CA 1.183 53.279 52.037 0.098 0.000 0.635 936 A CB -0.237 18.814 19.000 0.085 0.000 0.810 936 A HN 0.651 nan 8.150 nan 0.000 0.445 937 D N 0.010 120.434 120.400 0.041 0.000 2.178 937 D HA -0.064 4.575 4.640 -0.001 0.000 0.202 937 D C 2.141 178.446 176.300 0.008 0.000 0.974 937 D CA 1.455 55.467 54.000 0.021 0.000 0.841 937 D CB -0.282 40.528 40.800 0.016 0.000 0.953 937 D HN 0.394 nan 8.370 nan 0.000 0.478 938 S N 0.406 116.114 115.700 0.015 0.000 2.406 938 S HA -0.032 4.437 4.470 -0.001 0.000 0.228 938 S C 0.939 175.526 174.600 -0.021 0.000 1.020 938 S CA 0.292 58.491 58.200 -0.001 0.000 0.965 938 S CB 0.105 63.311 63.200 0.010 0.000 0.798 938 S HN 0.249 nan 8.310 nan 0.000 0.488 939 R N 1.893 122.387 120.500 -0.011 0.000 2.758 939 R HA 0.121 4.461 4.340 -0.001 0.000 0.263 939 R C -2.648 173.598 176.300 -0.091 0.000 1.010 939 R CA -0.977 55.094 56.100 -0.048 0.000 1.114 939 R CB -0.507 29.788 30.300 -0.009 0.000 0.985 939 R HN 0.153 nan 8.270 nan 0.000 0.439 940 P HA 0.061 nan 4.420 nan 0.000 0.274 940 P C -0.754 176.414 177.300 -0.221 0.000 1.237 940 P CA -0.139 62.867 63.100 -0.156 0.000 0.793 940 P CB 0.626 32.228 31.700 -0.163 0.000 0.977 941 K N 1.017 121.304 120.400 -0.187 0.000 2.098 941 K HA 0.253 4.572 4.320 -0.001 0.000 0.257 941 K C 1.116 177.577 176.600 -0.231 0.000 0.999 941 K CA -0.383 55.776 56.287 -0.213 0.000 0.924 941 K CB 0.191 32.635 32.500 -0.094 0.000 1.028 941 K HN 0.414 nan 8.250 nan 0.000 0.466 942 F N 1.460 121.357 119.950 -0.089 0.000 2.333 942 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 942 F C 1.959 177.703 175.800 -0.092 0.000 1.083 942 F CA 1.120 59.039 58.000 -0.135 0.000 1.395 942 F CB 0.011 38.935 39.000 -0.127 0.000 1.056 942 F HN 0.490 nan 8.300 nan 0.000 0.529 943 K N 0.494 120.946 120.400 0.087 0.000 2.026 943 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 943 K C 1.782 178.390 176.600 0.014 0.000 1.048 943 K CA 1.727 58.041 56.287 0.045 0.000 0.929 943 K CB -0.329 32.182 32.500 0.019 0.000 0.713 943 K HN 0.321 nan 8.250 nan 0.000 0.439 944 E N 1.077 121.262 120.200 -0.025 0.000 2.077 944 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 944 E C 2.131 178.696 176.600 -0.058 0.000 0.989 944 E CA 1.009 57.377 56.400 -0.055 0.000 0.800 944 E CB -0.191 29.458 29.700 -0.085 0.000 0.746 944 E HN 0.206 nan 8.360 nan 0.000 0.452 945 L N 0.819 122.020 121.223 -0.036 0.000 2.017 945 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 945 L C 2.661 179.636 176.870 0.175 0.000 1.073 945 L CA 1.086 55.951 54.840 0.043 0.000 0.745 945 L CB -0.566 41.505 42.059 0.020 0.000 0.894 945 L HN 0.129 nan 8.230 nan 0.000 0.432 946 A N 0.255 123.160 122.820 0.142 0.000 1.865 946 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 946 A C 2.545 180.193 177.584 0.105 0.000 1.191 946 A CA 2.006 54.138 52.037 0.159 0.000 0.623 946 A CB -0.938 18.131 19.000 0.115 0.000 0.826 946 A HN 0.403 nan 8.150 nan 0.000 0.444 947 A N -0.754 122.090 122.820 0.040 0.000 1.978 947 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 947 A C 1.989 179.541 177.584 -0.053 0.000 1.170 947 A CA 2.297 54.333 52.037 -0.002 0.000 0.636 947 A CB -0.417 18.572 19.000 -0.019 0.000 0.810 947 A HN 0.548 nan 8.150 nan 0.000 0.448 948 E N -0.624 119.504 120.200 -0.119 0.000 2.051 948 E HA -0.025 4.325 4.350 -0.001 0.000 0.189 948 E C 1.482 177.879 176.600 -0.337 0.000 0.979 948 E CA 1.159 57.389 56.400 -0.284 0.000 0.803 948 E CB -0.454 28.984 29.700 -0.436 0.000 0.761 948 E HN 0.612 nan 8.360 nan 0.000 0.451 949 F N 0.009 119.922 119.950 -0.061 0.000 2.407 949 F HA -0.011 4.516 4.527 0.000 0.000 0.299 949 F C 2.507 178.272 175.800 -0.059 0.000 1.097 949 F CA 0.707 58.669 58.000 -0.064 0.000 1.422 949 F CB -0.088 38.921 39.000 0.015 0.000 1.067 949 F HN -0.033 nan 8.300 nan 0.000 0.539 950 S N -0.126 115.639 115.700 0.109 0.000 2.368 950 S HA -0.187 4.283 4.470 -0.001 0.000 0.225 950 S C 2.179 176.783 174.600 0.007 0.000 1.030 950 S CA 0.977 59.210 58.200 0.056 0.000 0.999 950 S CB -0.246 62.982 63.200 0.047 0.000 0.844 950 S HN 0.284 nan 8.310 nan 0.000 0.459 951 R N 0.324 120.799 120.500 -0.042 0.000 2.115 951 R HA 0.072 4.412 4.340 -0.001 0.000 0.230 951 R C 2.067 178.311 176.300 -0.094 0.000 1.111 951 R CA 1.124 57.185 56.100 -0.064 0.000 0.976 951 R CB -0.168 30.072 30.300 -0.099 0.000 0.870 951 R HN 0.405 nan 8.270 nan 0.000 0.445 952 M N -0.788 118.697 119.600 -0.193 0.000 2.447 952 M HA 0.034 4.514 4.480 -0.001 0.000 0.264 952 M C 2.099 178.404 176.300 0.008 0.000 1.095 952 M CA 0.995 56.129 55.300 -0.276 0.000 1.125 952 M CB 0.253 32.549 32.600 -0.507 0.000 1.389 952 M HN 0.181 nan 8.290 nan 0.000 0.459 953 A N 0.420 123.256 122.820 0.027 0.000 2.119 953 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 953 A C 2.074 179.683 177.584 0.042 0.000 1.153 953 A CA 0.982 53.044 52.037 0.042 0.000 0.692 953 A CB -0.411 18.609 19.000 0.033 0.000 0.799 953 A HN 0.404 nan 8.150 nan 0.000 0.458 954 R N -0.507 120.022 120.500 0.048 0.000 2.066 954 R HA -0.069 4.271 4.340 -0.001 0.000 0.232 954 R C 0.022 176.363 176.300 0.067 0.000 1.131 954 R CA 1.362 57.491 56.100 0.050 0.000 0.955 954 R CB -0.062 30.267 30.300 0.047 0.000 0.851 954 R HN 0.344 nan 8.270 nan 0.000 0.432 955 D N -0.227 120.243 120.400 0.118 0.000 2.434 955 D HA 0.140 4.779 4.640 -0.001 0.000 0.275 955 D C -1.867 174.541 176.300 0.180 0.000 1.172 955 D CA -2.402 51.672 54.000 0.123 0.000 0.916 955 D CB 1.276 42.146 40.800 0.118 0.000 1.041 955 D HN -0.078 nan 8.370 nan 0.000 0.501 956 P HA -0.141 nan 4.420 nan 0.000 0.216 956 P C 0.995 178.365 177.300 0.117 0.000 1.153 956 P CA 0.968 64.144 63.100 0.126 0.000 0.844 956 P CB 0.111 31.840 31.700 0.048 0.000 0.787 957 Q N -1.194 118.640 119.800 0.055 0.000 2.466 957 Q HA 0.046 4.385 4.340 -0.001 0.000 0.210 957 Q C 2.018 178.006 176.000 -0.020 0.000 0.961 957 Q CA -0.001 55.816 55.803 0.024 0.000 0.953 957 Q CB -0.252 28.491 28.738 0.008 0.000 1.011 957 Q HN 0.087 nan 8.270 nan 0.000 0.516 958 R N 0.021 120.488 120.500 -0.055 0.000 2.210 958 R HA -0.000 4.339 4.340 -0.001 0.000 0.203 958 R C 0.268 176.311 176.300 -0.428 0.000 1.010 958 R CA 0.860 56.800 56.100 -0.268 0.000 1.008 958 R CB 0.239 30.308 30.300 -0.385 0.000 0.923 958 R HN 0.413 nan 8.270 nan 0.000 0.469 959 Y N -0.959 119.354 120.300 0.023 0.000 2.483 959 Y HA 0.312 4.861 4.550 -0.001 0.000 0.258 959 Y C 0.312 176.237 175.900 0.042 0.000 1.083 959 Y CA -0.064 58.057 58.100 0.036 0.000 1.283 959 Y CB 0.929 39.417 38.460 0.048 0.000 1.178 959 Y HN -0.218 nan 8.280 nan 0.000 0.515 960 L N 0.987 122.299 121.223 0.148 0.000 2.376 960 L HA 0.536 4.876 4.340 -0.001 0.000 0.275 960 L C -1.226 175.678 176.870 0.057 0.000 0.987 960 L CA -0.929 53.967 54.840 0.094 0.000 0.828 960 L CB 2.328 44.434 42.059 0.079 0.000 1.249 960 L HN -0.344 nan 8.230 nan 0.000 0.409 961 V N 4.892 124.834 119.914 0.047 0.000 2.311 961 V HA 0.414 4.534 4.120 -0.001 0.000 0.275 961 V C 0.123 176.247 176.094 0.050 0.000 1.022 961 V CA -0.189 62.131 62.300 0.033 0.000 0.830 961 V CB 1.202 33.035 31.823 0.015 0.000 1.012 961 V HN 0.504 nan 8.190 nan 0.000 0.452 962 I N 4.149 124.751 120.570 0.054 0.000 2.354 962 I HA 0.445 4.615 4.170 -0.001 0.000 0.292 962 I C 0.204 176.333 176.117 0.020 0.000 0.989 962 I CA -0.569 60.770 61.300 0.064 0.000 1.188 962 I CB 1.641 39.705 38.000 0.106 0.000 1.342 962 I HN 0.448 nan 8.210 nan 0.000 0.457 966 D N -0.737 119.652 120.400 -0.017 0.000 2.415 966 D HA 0.113 4.752 4.640 -0.001 0.000 0.269 966 D C 0.421 176.713 176.300 -0.015 0.000 1.099 966 D CA -0.128 53.861 54.000 -0.017 0.000 0.865 966 D CB 1.177 41.968 40.800 -0.015 0.000 1.359 966 D HN 0.080 nan 8.370 nan 0.000 0.506 967 R N 1.299 121.791 120.500 -0.013 0.000 2.490 967 R HA 0.264 4.604 4.340 -0.001 0.000 0.280 967 R C 0.098 176.390 176.300 -0.012 0.000 1.077 967 R CA -0.203 55.890 56.100 -0.012 0.000 1.065 967 R CB 0.999 31.292 30.300 -0.011 0.000 1.003 967 R HN -0.039 nan 8.270 nan 0.000 0.470 968 M N 3.383 122.976 119.600 -0.011 0.000 2.250 968 M HA 0.179 4.659 4.480 -0.001 0.000 0.344 968 M C -0.633 175.661 176.300 -0.011 0.000 1.150 968 M CA 0.293 55.586 55.300 -0.011 0.000 1.147 968 M CB 0.757 33.350 32.600 -0.010 0.000 1.498 968 M HN 0.421 nan 8.290 nan 0.000 0.461 969 K N 5.176 125.570 120.400 -0.010 0.000 2.211 969 K HA 0.477 4.797 4.320 -0.001 0.000 0.275 969 K C -1.415 175.178 176.600 -0.012 0.000 1.024 969 K CA -0.333 55.947 56.287 -0.011 0.000 0.887 969 K CB 0.995 33.490 32.500 -0.008 0.000 1.084 969 K HN 0.646 nan 8.250 nan 0.000 0.463 970 L N 5.302 126.516 121.223 -0.015 0.000 2.280 970 L HA 0.382 4.721 4.340 -0.001 0.000 0.287 970 L C -2.043 174.814 176.870 -0.022 0.000 1.023 970 L CA -2.222 52.608 54.840 -0.016 0.000 0.819 970 L CB 0.844 42.894 42.059 -0.015 0.000 1.212 970 L HN 0.386 nan 8.230 nan 0.000 0.420 971 P HA 0.246 nan 4.420 nan 0.000 0.276 971 P C -0.767 176.514 177.300 -0.032 0.000 1.230 971 P CA -0.310 62.770 63.100 -0.033 0.000 0.776 971 P CB 0.972 32.656 31.700 -0.026 0.000 0.888 972 S N 2.850 118.524 115.700 -0.042 0.000 2.617 972 S HA 0.733 5.203 4.470 -0.001 0.000 0.283 972 S C -1.863 172.713 174.600 -0.040 0.000 1.189 972 S CA -0.685 57.493 58.200 -0.037 0.000 1.036 972 S CB 0.197 63.374 63.200 -0.039 0.000 1.014 972 S HN 0.413 nan 8.310 nan 0.000 0.522 973 P HA 0.000 nan 4.420 nan 0.000 0.216 973 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 973 P CB 0.000 31.693 31.700 -0.011 0.000 0.726