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 1fzd_1_H DATA FIRST_RESID 651 DATA SEQUENCE GGWLLIQQRM DGSLNFNRTW QDYKRGFGSL NDEGEGEFWL GNDYLHLLTQ DATA SEQUENCE RGSVLRVELE DWAGNEAYAE YHFRVGSEAE GYALQVSSYE GTAGDALIEG DATA SEQUENCE SVEEGAEYTS HNNMQFSTFD RDADQWEENc AEVYGGGWWY NNcQAANLNG DATA SEQUENCE IYYPGGSYDP RNNSPYEIEN GVVWVSFRGA DYSLRAVRMK IRPLVTQ 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 651 G HA2 0.000 nan 3.960 nan 0.000 0.244 651 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 651 G C 0.000 174.762 174.900 -0.229 0.000 0.946 651 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 652 G N 0.690 109.382 108.800 -0.180 0.000 2.072 652 G HA2 -0.153 3.807 3.960 0.000 0.000 0.242 652 G HA3 -0.153 3.807 3.960 0.000 0.000 0.242 652 G C 0.006 174.705 174.900 -0.335 0.000 0.694 652 G CA 0.783 45.752 45.100 -0.220 0.000 1.084 652 G HN 0.467 nan 8.290 nan 0.000 0.350 653 W N 0.679 121.958 121.300 -0.035 0.000 2.761 653 W HA 0.608 5.268 4.660 0.000 0.000 0.340 653 W C -0.083 176.417 176.519 -0.032 0.000 1.072 653 W CA -1.318 56.006 57.345 -0.035 0.000 1.215 653 W CB 1.702 31.140 29.460 -0.037 0.000 1.420 653 W HN 0.343 nan 8.180 nan 0.000 0.519 654 L N 3.970 125.329 121.223 0.227 0.000 2.282 654 L HA 0.513 4.853 4.340 0.000 0.000 0.288 654 L C -0.714 176.230 176.870 0.124 0.000 1.033 654 L CA -0.760 54.151 54.840 0.118 0.000 0.807 654 L CB 0.495 42.574 42.059 0.033 0.000 1.209 654 L HN 0.319 nan 8.230 nan 0.000 0.423 655 L N 6.218 127.514 121.223 0.121 0.000 2.410 655 L HA 0.240 4.580 4.340 0.000 0.000 0.273 655 L C 0.682 177.686 176.870 0.223 0.000 1.152 655 L CA 0.757 55.694 54.840 0.162 0.000 0.855 655 L CB 0.700 42.883 42.059 0.207 0.000 1.129 655 L HN 0.769 nan 8.230 nan 0.000 0.463 656 I N 0.342 120.949 120.570 0.061 0.000 4.403 656 I HA 0.378 4.548 4.170 0.000 0.000 0.331 656 I C 0.103 175.871 176.117 -0.582 0.000 1.327 656 I CA -0.061 61.157 61.300 -0.136 0.000 1.175 656 I CB 0.353 38.215 38.000 -0.230 0.000 1.165 656 I HN 0.528 nan 8.210 nan 0.000 0.413 657 Q N 2.002 121.505 119.800 -0.494 0.000 2.352 657 Q HA 0.459 4.799 4.340 0.000 0.000 0.270 657 Q C -1.998 173.836 176.000 -0.276 0.000 1.006 657 Q CA -0.252 55.229 55.803 -0.536 0.000 0.880 657 Q CB 2.878 31.608 28.738 -0.014 0.000 1.392 657 Q HN 0.504 nan 8.270 nan 0.000 0.401 658 Q N 2.474 122.162 119.800 -0.186 0.000 2.379 658 Q HA 0.586 4.926 4.340 0.000 0.000 0.278 658 Q C -1.309 174.756 176.000 0.108 0.000 1.068 658 Q CA -0.677 55.163 55.803 0.061 0.000 0.816 658 Q CB 1.848 30.721 28.738 0.226 0.000 1.387 658 Q HN 0.533 nan 8.270 nan 0.000 0.413 659 R N 3.026 123.554 120.500 0.047 0.000 2.686 659 R HA 0.504 4.844 4.340 0.000 0.000 0.283 659 R C 0.139 176.441 176.300 0.004 0.000 0.978 659 R CA -0.335 55.770 56.100 0.008 0.000 0.897 659 R CB 1.741 32.010 30.300 -0.052 0.000 1.192 659 R HN 0.957 nan 8.270 nan 0.000 0.457 660 M N -1.310 118.250 119.600 -0.068 0.000 1.969 660 M HA 0.203 4.683 4.480 0.000 0.000 0.407 660 M C -0.745 175.456 176.300 -0.165 0.000 0.823 660 M CA 0.241 55.503 55.300 -0.063 0.000 1.155 660 M CB 0.691 33.280 32.600 -0.018 0.000 2.327 660 M HN 0.410 nan 8.290 nan 0.000 0.799 661 D N -0.432 119.710 120.400 -0.429 0.000 2.475 661 D HA 0.278 4.918 4.640 0.000 0.000 0.306 661 D C 1.161 177.017 176.300 -0.740 0.000 1.304 661 D CA 0.706 54.453 54.000 -0.421 0.000 0.862 661 D CB 0.047 40.788 40.800 -0.099 0.000 1.306 661 D HN 0.517 nan 8.370 nan 0.000 0.494 662 G N 0.830 108.968 108.800 -1.102 0.000 2.189 662 G HA2 -0.389 3.571 3.960 0.000 0.000 0.267 662 G HA3 -0.389 3.571 3.960 0.000 0.000 0.267 662 G C 1.347 176.174 174.900 -0.122 0.000 0.975 662 G CA 1.245 45.994 45.100 -0.585 0.000 0.644 662 G HN 0.943 nan 8.290 nan 0.000 0.537 663 S N -1.051 114.596 115.700 -0.089 0.000 2.419 663 S HA 0.186 4.656 4.470 0.000 0.000 0.233 663 S C 1.159 175.789 174.600 0.050 0.000 1.016 663 S CA 1.016 59.218 58.200 0.004 0.000 0.974 663 S CB 0.240 63.446 63.200 0.010 0.000 0.786 663 S HN 0.784 nan 8.310 nan 0.000 0.492 664 L N 2.509 123.798 121.223 0.110 0.000 2.295 664 L HA 0.449 4.789 4.340 0.000 0.000 0.285 664 L C -0.466 176.514 176.870 0.182 0.000 1.035 664 L CA -0.685 54.234 54.840 0.133 0.000 0.806 664 L CB 1.302 43.471 42.059 0.183 0.000 1.214 664 L HN 0.191 nan 8.230 nan 0.000 0.426 665 N N 3.335 122.064 118.700 0.049 0.000 2.452 665 N HA 0.047 4.787 4.740 0.000 0.000 0.266 665 N C -0.122 175.377 175.510 -0.017 0.000 1.175 665 N CA 0.319 53.403 53.050 0.055 0.000 0.945 665 N CB 0.486 38.961 38.487 -0.020 0.000 1.063 665 N HN 0.390 nan 8.380 nan 0.000 0.472 666 F N 1.146 121.098 119.950 0.002 0.000 2.664 666 F HA 0.256 4.783 4.527 0.000 0.000 0.303 666 F C 0.956 176.807 175.800 0.084 0.000 1.092 666 F CA -0.413 57.612 58.000 0.042 0.000 1.305 666 F CB -0.110 39.008 39.000 0.196 0.000 1.054 666 F HN 0.469 nan 8.300 nan 0.000 0.565 667 N N 2.272 121.092 118.700 0.200 0.000 2.807 667 N HA 0.078 4.818 4.740 0.000 0.000 0.259 667 N C -0.443 175.235 175.510 0.280 0.000 1.149 667 N CA 0.104 53.316 53.050 0.270 0.000 1.042 667 N CB -0.087 38.530 38.487 0.217 0.000 1.367 667 N HN 0.017 nan 8.380 nan 0.000 0.516 668 R N 0.044 120.696 120.500 0.253 0.000 2.892 668 R HA 0.440 4.780 4.340 0.000 0.000 0.265 668 R C 0.265 176.564 176.300 -0.000 0.000 1.025 668 R CA -0.702 55.423 56.100 0.042 0.000 0.982 668 R CB -0.141 29.884 30.300 -0.458 0.000 1.185 668 R HN 0.419 nan 8.270 nan 0.000 0.484 669 T N -2.494 111.962 114.554 -0.164 0.000 2.802 669 T HA -0.020 4.330 4.350 0.000 0.000 0.305 669 T C 1.218 175.991 174.700 0.123 0.000 1.053 669 T CA -0.677 61.278 62.100 -0.241 0.000 1.058 669 T CB 0.963 69.763 68.868 -0.114 0.000 0.988 669 T HN 0.676 nan 8.240 nan 0.000 0.539 670 W N 1.196 122.477 121.300 -0.032 0.000 2.317 670 W HA -0.263 4.397 4.660 0.000 0.000 0.318 670 W C 2.260 178.880 176.519 0.168 0.000 1.227 670 W CA 2.025 59.446 57.345 0.127 0.000 1.269 670 W CB -0.362 29.158 29.460 0.101 0.000 1.155 670 W HN 0.942 nan 8.180 nan 0.000 0.484 671 Q N 0.327 120.291 119.800 0.273 0.000 2.112 671 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 671 Q C 1.660 177.722 176.000 0.104 0.000 0.987 671 Q CA 2.478 58.378 55.803 0.162 0.000 0.858 671 Q CB -0.366 28.462 28.738 0.150 0.000 0.905 671 Q HN 0.157 nan 8.270 nan 0.000 0.420 672 D N -0.744 119.710 120.400 0.091 0.000 2.117 672 D HA -0.149 4.491 4.640 0.000 0.000 0.197 672 D C 1.458 177.880 176.300 0.204 0.000 0.987 672 D CA 1.158 55.216 54.000 0.096 0.000 0.829 672 D CB -0.342 40.390 40.800 -0.114 0.000 0.961 672 D HN 0.354 nan 8.370 nan 0.000 0.460 673 Y N 0.670 121.062 120.300 0.154 0.000 2.439 673 Y HA -0.022 4.528 4.550 0.000 0.000 0.292 673 Y C 2.223 178.066 175.900 -0.095 0.000 1.130 673 Y CA 0.783 58.916 58.100 0.055 0.000 1.254 673 Y CB 0.059 38.452 38.460 -0.113 0.000 1.000 673 Y HN -0.112 nan 8.280 nan 0.000 0.554 674 K N 0.288 120.660 120.400 -0.046 0.000 2.076 674 K HA -0.070 4.250 4.320 0.000 0.000 0.204 674 K C 1.817 178.407 176.600 -0.017 0.000 1.051 674 K CA 1.007 57.210 56.287 -0.140 0.000 0.949 674 K CB 0.120 32.556 32.500 -0.106 0.000 0.726 674 K HN 0.231 nan 8.250 nan 0.000 0.443 675 R N -0.461 120.069 120.500 0.050 0.000 2.189 675 R HA 0.165 4.505 4.340 0.000 0.000 0.203 675 R C 0.402 176.737 176.300 0.058 0.000 1.012 675 R CA 0.518 56.649 56.100 0.052 0.000 1.015 675 R CB 0.602 30.939 30.300 0.062 0.000 0.938 675 R HN 0.303 nan 8.270 nan 0.000 0.472 676 G N 1.259 110.121 108.800 0.104 0.000 2.663 676 G HA2 -0.109 3.851 3.960 0.000 0.000 0.686 676 G HA3 -0.109 3.851 3.960 0.000 0.000 0.686 676 G C -0.606 174.327 174.900 0.054 0.000 1.246 676 G CA -0.550 44.559 45.100 0.015 0.000 0.795 676 G HN 0.244 nan 8.290 nan 0.000 0.627 677 F N -1.128 118.844 119.950 0.036 0.000 2.715 677 F HA 0.940 5.467 4.527 0.000 0.000 0.318 677 F C 0.868 176.677 175.800 0.015 0.000 1.141 677 F CA -0.264 57.715 58.000 -0.035 0.000 0.950 677 F CB 0.981 39.884 39.000 -0.161 0.000 1.374 677 F HN 2.478 nan 8.300 nan 0.000 0.477 678 G N 0.816 109.761 108.800 0.241 0.000 2.615 678 G HA2 0.463 4.423 3.960 0.000 0.000 0.218 678 G HA3 0.463 4.423 3.960 0.000 0.000 0.218 678 G C -0.809 174.154 174.900 0.105 0.000 1.339 678 G CA -0.215 44.990 45.100 0.175 0.000 0.884 678 G HN 2.536 nan 8.290 nan 0.000 0.559 679 S N -1.839 113.915 115.700 0.090 0.000 2.565 679 S HA 0.699 5.169 4.470 0.000 0.000 0.274 679 S C -1.148 173.417 174.600 -0.059 0.000 1.144 679 S CA -0.652 57.533 58.200 -0.026 0.000 0.849 679 S CB 1.800 64.993 63.200 -0.013 0.000 1.103 679 S HN 1.395 nan 8.310 nan 0.000 0.455 680 L N 2.501 123.624 121.223 -0.168 0.000 2.365 680 L HA 0.574 4.914 4.340 0.000 0.000 0.273 680 L C -0.315 176.493 176.870 -0.104 0.000 1.000 680 L CA -0.859 53.882 54.840 -0.165 0.000 0.819 680 L CB 2.017 43.872 42.059 -0.341 0.000 1.284 680 L HN 0.984 nan 8.230 nan 0.000 0.418 681 N N 0.305 118.969 118.700 -0.061 0.000 2.405 681 N HA 0.078 4.818 4.740 0.000 0.000 0.269 681 N C 0.082 175.562 175.510 -0.049 0.000 1.249 681 N CA -0.518 52.506 53.050 -0.044 0.000 0.974 681 N CB 0.425 38.899 38.487 -0.022 0.000 1.204 681 N HN 0.377 nan 8.380 nan 0.000 0.565 682 D N -0.898 119.480 120.400 -0.036 0.000 2.371 682 D HA -0.060 4.580 4.640 0.000 0.000 0.221 682 D C 0.328 176.612 176.300 -0.026 0.000 0.986 682 D CA 0.830 54.810 54.000 -0.033 0.000 0.899 682 D CB -0.024 40.761 40.800 -0.025 0.000 0.902 682 D HN 0.656 nan 8.370 nan 0.000 0.530 683 E N -0.430 119.757 120.200 -0.021 0.000 2.481 683 E HA 0.209 4.560 4.350 0.000 0.000 0.198 683 E C 0.899 177.492 176.600 -0.013 0.000 1.027 683 E CA 0.083 56.475 56.400 -0.014 0.000 0.900 683 E CB 0.672 30.367 29.700 -0.008 0.000 0.993 683 E HN 0.208 nan 8.360 nan 0.000 0.482 684 G N 2.492 111.278 108.800 -0.023 0.000 2.149 684 G HA2 -0.281 3.679 3.960 0.000 0.000 0.235 684 G HA3 -0.281 3.679 3.960 0.000 0.000 0.235 684 G C -0.151 174.751 174.900 0.003 0.000 1.018 684 G CA 0.216 45.303 45.100 -0.020 0.000 0.728 684 G HN 0.252 nan 8.290 nan 0.000 0.508 685 E N -0.454 119.746 120.200 0.001 0.000 2.191 685 E HA 0.644 4.994 4.350 0.000 0.000 0.278 685 E C 0.597 177.215 176.600 0.031 0.000 0.972 685 E CA 0.451 56.863 56.400 0.020 0.000 0.804 685 E CB 1.481 31.188 29.700 0.012 0.000 1.110 685 E HN 1.285 nan 8.360 nan 0.000 0.394 686 G N 2.260 111.101 108.800 0.067 0.000 2.369 686 G HA2 -0.004 3.956 3.960 0.000 0.000 0.307 686 G HA3 -0.004 3.956 3.960 0.000 0.000 0.307 686 G C -1.480 173.534 174.900 0.190 0.000 1.327 686 G CA -0.971 44.185 45.100 0.094 0.000 0.963 686 G HN 0.447 nan 8.290 nan 0.000 0.590 687 E N -0.727 119.616 120.200 0.239 0.000 2.238 687 E HA 0.759 5.109 4.350 0.000 0.000 0.267 687 E C -0.824 176.053 176.600 0.462 0.000 0.887 687 E CA -0.696 55.917 56.400 0.356 0.000 0.769 687 E CB 2.602 32.505 29.700 0.337 0.000 1.187 687 E HN 1.013 nan 8.360 nan 0.000 0.416 688 F N -0.658 119.430 119.950 0.230 0.000 2.900 688 F HA 0.517 5.044 4.527 0.000 0.000 0.321 688 F C -2.328 173.503 175.800 0.052 0.000 1.160 688 F CA -1.219 56.787 58.000 0.010 0.000 0.890 688 F CB 1.181 40.155 39.000 -0.043 0.000 1.334 688 F HN 0.566 nan 8.300 nan 0.000 0.459 689 W N 4.772 125.608 121.300 -0.774 0.000 2.715 689 W HA 0.420 5.080 4.660 0.000 0.000 0.331 689 W C -0.280 175.989 176.519 -0.417 0.000 1.031 689 W CA -0.947 55.939 57.345 -0.765 0.000 1.237 689 W CB 2.185 31.050 29.460 -0.991 0.000 1.378 689 W HN 0.917 nan 8.180 nan 0.000 0.454 690 L N 5.304 126.106 121.223 -0.702 0.000 2.043 690 L HA 0.102 4.442 4.340 0.000 0.000 0.212 690 L C 0.917 177.631 176.870 -0.261 0.000 1.075 690 L CA 2.937 57.613 54.840 -0.273 0.000 0.752 690 L CB -0.680 41.186 42.059 -0.320 0.000 0.891 690 L HN 0.708 nan 8.230 nan 0.000 0.432 691 G N -1.724 106.778 108.800 -0.495 0.000 3.187 691 G HA2 -0.177 3.783 3.960 0.000 0.000 0.682 691 G HA3 -0.177 3.783 3.960 0.000 0.000 0.682 691 G C 0.006 174.780 174.900 -0.210 0.000 1.266 691 G CA -0.118 44.903 45.100 -0.131 0.000 0.902 691 G HN 0.131 nan 8.290 nan 0.000 0.589 692 N N 0.806 119.344 118.700 -0.270 0.000 2.244 692 N HA -0.064 4.676 4.740 0.000 0.000 0.183 692 N C 1.617 176.850 175.510 -0.460 0.000 1.016 692 N CA 1.300 53.962 53.050 -0.647 0.000 0.866 692 N CB 0.014 37.576 38.487 -1.541 0.000 0.980 692 N HN 0.638 nan 8.380 nan 0.000 0.430 693 D N 0.060 120.362 120.400 -0.162 0.000 2.084 693 D HA -0.163 4.477 4.640 0.000 0.000 0.194 693 D C 1.773 178.189 176.300 0.193 0.000 0.990 693 D CA 0.850 54.939 54.000 0.148 0.000 0.826 693 D CB -0.382 40.511 40.800 0.156 0.000 0.971 693 D HN 0.196 nan 8.370 nan 0.000 0.453 694 Y N 1.251 121.535 120.300 -0.027 0.000 2.181 694 Y HA -0.144 4.406 4.550 0.000 0.000 0.288 694 Y C 2.206 178.079 175.900 -0.045 0.000 1.146 694 Y CA 0.602 58.681 58.100 -0.035 0.000 1.164 694 Y CB -0.818 37.606 38.460 -0.060 0.000 0.982 694 Y HN -0.074 nan 8.280 nan 0.000 0.515 695 L N 0.038 121.244 121.223 -0.028 0.000 2.042 695 L HA -0.230 4.110 4.340 0.000 0.000 0.210 695 L C 2.480 179.341 176.870 -0.014 0.000 1.076 695 L CA 2.515 57.289 54.840 -0.109 0.000 0.749 695 L CB -1.201 40.765 42.059 -0.155 0.000 0.893 695 L HN 0.377 nan 8.230 nan 0.000 0.432 696 H N -1.264 117.798 119.070 -0.012 0.000 2.352 696 H HA -0.189 4.367 4.556 0.000 0.000 0.299 696 H C 2.005 177.347 175.328 0.024 0.000 1.097 696 H CA 2.232 58.304 56.048 0.040 0.000 1.311 696 H CB -0.296 29.568 29.762 0.171 0.000 1.377 696 H HN 0.303 nan 8.280 nan 0.000 0.504 697 L N 0.021 121.166 121.223 -0.129 0.000 2.017 697 L HA -0.113 4.227 4.340 0.000 0.000 0.208 697 L C 2.222 179.007 176.870 -0.142 0.000 1.073 697 L CA 1.570 56.322 54.840 -0.148 0.000 0.745 697 L CB -0.649 41.455 42.059 0.076 0.000 0.894 697 L HN 0.374 nan 8.230 nan 0.000 0.432 698 L N -2.162 118.981 121.223 -0.134 0.000 2.478 698 L HA -0.062 4.278 4.340 0.000 0.000 0.223 698 L C 1.840 178.643 176.870 -0.112 0.000 1.140 698 L CA 0.776 55.532 54.840 -0.139 0.000 0.842 698 L CB -0.434 41.492 42.059 -0.223 0.000 0.953 698 L HN 0.170 nan 8.230 nan 0.000 0.452 699 T N -1.939 112.534 114.554 -0.135 0.000 3.010 699 T HA 0.004 4.354 4.350 0.000 0.000 0.257 699 T C 1.620 176.233 174.700 -0.145 0.000 1.020 699 T CA 0.062 62.084 62.100 -0.130 0.000 0.938 699 T CB 0.350 69.106 68.868 -0.187 0.000 1.049 699 T HN 0.213 nan 8.240 nan 0.000 0.522 700 Q N 1.076 120.761 119.800 -0.192 0.000 2.082 700 Q HA -0.106 4.234 4.340 0.000 0.000 0.211 700 Q C 1.765 177.713 176.000 -0.087 0.000 1.002 700 Q CA 1.732 57.430 55.803 -0.174 0.000 0.868 700 Q CB -0.011 28.597 28.738 -0.216 0.000 0.931 700 Q HN 0.277 nan 8.270 nan 0.000 0.414 701 R N -0.425 120.027 120.500 -0.080 0.000 2.346 701 R HA 0.132 4.472 4.340 0.000 0.000 0.225 701 R C -0.115 176.157 176.300 -0.048 0.000 0.987 701 R CA 0.343 56.410 56.100 -0.054 0.000 1.106 701 R CB 0.076 30.345 30.300 -0.053 0.000 1.090 701 R HN 0.380 nan 8.270 nan 0.000 0.502 702 G N 0.255 109.024 108.800 -0.051 0.000 2.722 702 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 702 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 702 G C -0.471 174.417 174.900 -0.020 0.000 1.282 702 G CA -0.292 44.788 45.100 -0.033 0.000 0.817 702 G HN 0.371 nan 8.290 nan 0.000 0.605 703 S N -1.277 114.444 115.700 0.034 0.000 2.655 703 S HA 0.786 5.256 4.470 0.000 0.000 0.266 703 S C -0.860 173.836 174.600 0.160 0.000 1.149 703 S CA -0.138 58.104 58.200 0.069 0.000 0.818 703 S CB 1.753 65.015 63.200 0.103 0.000 1.130 703 S HN 1.954 nan 8.310 nan 0.000 0.476 704 V N 1.704 121.717 119.914 0.165 0.000 2.435 704 V HA 0.649 4.769 4.120 0.000 0.000 0.290 704 V C -0.580 175.715 176.094 0.335 0.000 1.030 704 V CA -0.632 61.823 62.300 0.259 0.000 0.881 704 V CB 1.030 32.984 31.823 0.218 0.000 0.983 704 V HN 0.840 nan 8.190 nan 0.000 0.445 705 L N 5.682 127.056 121.223 0.253 0.000 2.282 705 L HA 0.615 4.955 4.340 0.000 0.000 0.288 705 L C -0.103 176.797 176.870 0.049 0.000 1.033 705 L CA -0.073 54.770 54.840 0.005 0.000 0.807 705 L CB 1.052 42.848 42.059 -0.439 0.000 1.209 705 L HN 0.715 nan 8.230 nan 0.000 0.423 706 R N 4.500 124.927 120.500 -0.122 0.000 2.343 706 R HA 0.666 5.006 4.340 0.000 0.000 0.320 706 R C -1.724 174.417 176.300 -0.265 0.000 0.956 706 R CA -0.635 55.286 56.100 -0.298 0.000 0.836 706 R CB 1.358 31.126 30.300 -0.887 0.000 1.151 706 R HN 0.587 nan 8.270 nan 0.000 0.450 707 V N 4.512 124.322 119.914 -0.174 0.000 2.370 707 V HA 0.318 4.438 4.120 0.000 0.000 0.283 707 V C -0.372 175.558 176.094 -0.273 0.000 1.023 707 V CA -0.540 61.625 62.300 -0.225 0.000 0.857 707 V CB 1.503 33.159 31.823 -0.278 0.000 0.985 707 V HN 0.814 nan 8.190 nan 0.000 0.443 708 E N 5.159 125.203 120.200 -0.261 0.000 2.199 708 E HA 0.666 5.016 4.350 0.000 0.000 0.265 708 E C -1.363 175.096 176.600 -0.236 0.000 0.882 708 E CA -0.537 55.720 56.400 -0.239 0.000 0.759 708 E CB 2.318 31.893 29.700 -0.209 0.000 1.148 708 E HN 0.532 nan 8.360 nan 0.000 0.412 709 L N 2.208 123.260 121.223 -0.284 0.000 2.362 709 L HA 0.573 4.914 4.340 0.000 0.000 0.271 709 L C -0.332 176.469 176.870 -0.115 0.000 1.002 709 L CA -0.680 54.022 54.840 -0.230 0.000 0.818 709 L CB 1.974 43.793 42.059 -0.400 0.000 1.298 709 L HN 0.518 nan 8.230 nan 0.000 0.420 710 E N 1.913 122.125 120.200 0.021 0.000 2.278 710 E HA 0.216 4.566 4.350 0.000 0.000 0.272 710 E C -1.704 174.951 176.600 0.091 0.000 0.890 710 E CA -0.610 55.823 56.400 0.055 0.000 0.770 710 E CB 2.167 31.846 29.700 -0.035 0.000 1.212 710 E HN 0.716 nan 8.360 nan 0.000 0.415 711 D N 1.855 122.367 120.400 0.186 0.000 2.511 711 D HA 0.087 4.727 4.640 0.000 0.000 0.276 711 D C 0.429 176.794 176.300 0.108 0.000 1.220 711 D CA -0.298 53.841 54.000 0.232 0.000 1.077 711 D CB 0.221 41.132 40.800 0.185 0.000 1.126 711 D HN 0.507 nan 8.370 nan 0.000 0.583 712 W N -1.191 120.278 121.300 0.282 0.000 3.256 712 W HA 0.429 5.089 4.660 0.000 0.000 0.269 712 W C 1.556 178.154 176.519 0.132 0.000 1.310 712 W CA 0.238 57.682 57.345 0.165 0.000 1.673 712 W CB -0.016 29.503 29.460 0.097 0.000 1.115 712 W HN 0.532 nan 8.180 nan 0.000 0.686 713 A N -0.585 122.410 122.820 0.291 0.000 2.390 713 A HA 0.568 4.888 4.320 0.000 0.000 0.232 713 A C 1.745 179.402 177.584 0.122 0.000 1.233 713 A CA 0.650 52.798 52.037 0.185 0.000 0.907 713 A CB -0.277 18.814 19.000 0.152 0.000 0.967 713 A HN 0.454 nan 8.150 nan 0.000 0.512 714 G N -0.284 108.580 108.800 0.107 0.000 2.159 714 G HA2 -0.198 3.762 3.960 0.000 0.000 0.227 714 G HA3 -0.198 3.762 3.960 0.000 0.000 0.227 714 G C -0.231 174.715 174.900 0.077 0.000 0.986 714 G CA -0.044 45.097 45.100 0.069 0.000 0.651 714 G HN 0.435 nan 8.290 nan 0.000 0.523 715 N N 0.994 119.762 118.700 0.113 0.000 2.530 715 N HA 0.476 5.216 4.740 0.000 0.000 0.277 715 N C -0.028 175.597 175.510 0.193 0.000 1.168 715 N CA 0.229 53.366 53.050 0.145 0.000 0.979 715 N CB 1.108 39.694 38.487 0.164 0.000 1.141 715 N HN 0.559 nan 8.380 nan 0.000 0.459 716 E N 0.083 120.354 120.200 0.119 0.000 2.277 716 E HA 0.780 5.130 4.350 0.000 0.000 0.266 716 E C -0.930 175.574 176.600 -0.160 0.000 0.901 716 E CA -0.981 55.417 56.400 -0.004 0.000 0.782 716 E CB 2.042 31.721 29.700 -0.034 0.000 1.228 716 E HN 0.640 nan 8.360 nan 0.000 0.424 717 A N 1.386 123.935 122.820 -0.452 0.000 2.593 717 A HA 0.762 5.082 4.320 0.000 0.000 0.290 717 A C -1.926 175.446 177.584 -0.353 0.000 1.126 717 A CA -0.655 51.075 52.037 -0.512 0.000 0.695 717 A CB 1.065 19.451 19.000 -1.024 0.000 1.290 717 A HN 0.641 nan 8.150 nan 0.000 0.414 718 Y N -2.027 118.041 120.300 -0.386 0.000 2.655 718 Y HA 0.875 5.426 4.550 0.000 0.000 0.336 718 Y C -0.644 175.099 175.900 -0.261 0.000 1.154 718 Y CA -0.923 56.971 58.100 -0.344 0.000 1.055 718 Y CB 1.125 39.420 38.460 -0.275 0.000 1.295 718 Y HN 1.621 nan 8.280 nan 0.000 0.465 719 A N 1.544 124.163 122.820 -0.335 0.000 2.547 719 A HA 0.728 5.048 4.320 0.000 0.000 0.297 719 A C -1.764 175.786 177.584 -0.057 0.000 1.056 719 A CA -0.844 51.030 52.037 -0.272 0.000 0.688 719 A CB 1.756 20.802 19.000 0.076 0.000 1.282 719 A HN 0.793 nan 8.150 nan 0.000 0.400 720 E N 0.377 120.468 120.200 -0.180 0.000 2.272 720 E HA 0.624 4.974 4.350 0.000 0.000 0.269 720 E C -1.885 174.641 176.600 -0.124 0.000 0.877 720 E CA -0.377 56.019 56.400 -0.007 0.000 0.755 720 E CB 2.244 32.001 29.700 0.095 0.000 1.192 720 E HN 0.579 nan 8.360 nan 0.000 0.422 721 Y N -0.442 119.928 120.300 0.116 0.000 2.609 721 Y HA 0.315 4.865 4.550 0.000 0.000 0.342 721 Y C -0.169 175.904 175.900 0.288 0.000 1.058 721 Y CA -0.869 57.319 58.100 0.147 0.000 1.055 721 Y CB 1.433 39.987 38.460 0.157 0.000 1.292 721 Y HN 0.469 nan 8.280 nan 0.000 0.476 722 H N 1.191 120.438 119.070 0.296 0.000 2.548 722 H HA 0.428 4.984 4.556 0.000 0.000 0.331 722 H C -1.383 174.116 175.328 0.286 0.000 1.093 722 H CA -0.490 55.692 56.048 0.224 0.000 1.367 722 H CB 1.263 31.108 29.762 0.137 0.000 1.455 722 H HN 0.503 nan 8.280 nan 0.000 0.519 723 F N 2.723 122.775 119.950 0.170 0.000 2.591 723 F HA 0.520 5.047 4.527 0.000 0.000 0.309 723 F C -1.449 174.362 175.800 0.020 0.000 1.098 723 F CA -0.864 57.169 58.000 0.056 0.000 0.937 723 F CB 1.662 40.685 39.000 0.039 0.000 1.250 723 F HN 0.441 nan 8.300 nan 0.000 0.447 724 R N 4.201 124.363 120.500 -0.564 0.000 2.668 724 R HA 0.810 5.150 4.340 0.000 0.000 0.272 724 R C -2.333 173.567 176.300 -0.666 0.000 1.019 724 R CA -0.794 54.988 56.100 -0.529 0.000 0.894 724 R CB 2.389 32.570 30.300 -0.198 0.000 1.228 724 R HN 0.624 nan 8.270 nan 0.000 0.460 725 V N 2.628 122.280 119.914 -0.437 0.000 2.588 725 V HA 0.535 4.655 4.120 0.000 0.000 0.304 725 V C 0.653 176.824 176.094 0.128 0.000 1.042 725 V CA -0.612 61.596 62.300 -0.153 0.000 0.877 725 V CB 1.725 33.509 31.823 -0.065 0.000 0.996 725 V HN 0.967 nan 8.190 nan 0.000 0.425 726 G N 2.891 111.747 108.800 0.094 0.000 2.651 726 G HA2 0.409 4.369 3.960 0.000 0.000 0.260 726 G HA3 0.409 4.369 3.960 0.000 0.000 0.260 726 G C 0.464 175.166 174.900 -0.330 0.000 1.216 726 G CA 0.227 45.317 45.100 -0.018 0.000 0.913 726 G HN 0.952 nan 8.290 nan 0.000 0.535 727 S N -1.223 114.044 115.700 -0.722 0.000 2.606 727 S HA 0.071 4.541 4.470 0.000 0.000 0.257 727 S C 1.237 175.453 174.600 -0.640 0.000 1.327 727 S CA 0.373 58.063 58.200 -0.850 0.000 0.984 727 S CB 1.286 64.205 63.200 -0.468 0.000 0.941 727 S HN 0.762 nan 8.310 nan 0.000 0.576 728 E N 0.702 120.512 120.200 -0.649 0.000 2.118 728 E HA -0.180 4.170 4.350 0.000 0.000 0.195 728 E C 2.173 178.578 176.600 -0.325 0.000 0.992 728 E CA 1.160 57.090 56.400 -0.783 0.000 0.804 728 E CB -0.552 28.980 29.700 -0.280 0.000 0.741 728 E HN 0.817 nan 8.360 nan 0.000 0.458 729 A N 0.741 123.444 122.820 -0.195 0.000 1.972 729 A HA -0.174 4.146 4.320 0.000 0.000 0.219 729 A C 1.674 179.209 177.584 -0.081 0.000 1.169 729 A CA 1.400 53.380 52.037 -0.096 0.000 0.635 729 A CB -0.266 18.696 19.000 -0.063 0.000 0.810 729 A HN 0.214 nan 8.150 nan 0.000 0.446 730 E N -1.298 118.832 120.200 -0.117 0.000 2.403 730 E HA 0.327 4.677 4.350 0.000 0.000 0.188 730 E C 1.040 177.654 176.600 0.022 0.000 1.056 730 E CA 0.399 56.771 56.400 -0.047 0.000 0.892 730 E CB -0.175 29.493 29.700 -0.054 0.000 1.049 730 E HN 0.668 nan 8.360 nan 0.000 0.465 731 G N 0.649 109.471 108.800 0.036 0.000 2.166 731 G HA2 -0.380 3.580 3.960 0.000 0.000 0.260 731 G HA3 -0.380 3.580 3.960 0.000 0.000 0.260 731 G C 0.065 175.202 174.900 0.396 0.000 0.986 731 G CA 0.320 45.579 45.100 0.265 0.000 0.683 731 G HN 0.394 nan 8.290 nan 0.000 0.527 732 Y N -2.681 117.752 120.300 0.221 0.000 3.825 732 Y HA -0.166 4.384 4.550 0.000 0.000 0.221 732 Y C 1.760 177.855 175.900 0.324 0.000 1.195 732 Y CA 0.655 58.860 58.100 0.175 0.000 1.699 732 Y CB -2.191 36.321 38.460 0.087 0.000 1.531 732 Y HN 1.687 nan 8.280 nan 0.000 0.640 733 A N 0.249 123.272 122.820 0.339 0.000 2.603 733 A HA 0.255 4.575 4.320 0.000 0.000 0.235 733 A C 0.332 177.956 177.584 0.067 0.000 1.035 733 A CA 0.133 52.318 52.037 0.246 0.000 0.755 733 A CB 0.132 19.205 19.000 0.122 0.000 0.954 733 A HN 0.504 nan 8.150 nan 0.000 0.511 734 L N 2.292 123.421 121.223 -0.158 0.000 2.371 734 L HA 0.432 4.772 4.340 0.000 0.000 0.272 734 L C -0.204 176.503 176.870 -0.273 0.000 1.124 734 L CA 0.496 55.032 54.840 -0.507 0.000 0.816 734 L CB 1.045 42.436 42.059 -1.113 0.000 1.129 734 L HN 0.737 nan 8.230 nan 0.000 0.448 735 Q N 6.114 125.763 119.800 -0.252 0.000 2.350 735 Q HA 0.526 4.866 4.340 0.000 0.000 0.255 735 Q C -1.285 174.678 176.000 -0.061 0.000 0.951 735 Q CA -0.626 55.101 55.803 -0.126 0.000 0.751 735 Q CB 1.755 30.446 28.738 -0.079 0.000 1.296 735 Q HN 0.523 nan 8.270 nan 0.000 0.453 736 V N -0.901 119.001 119.914 -0.020 0.000 3.001 736 V HA 0.998 5.118 4.120 0.000 0.000 0.314 736 V C -0.164 176.012 176.094 0.137 0.000 1.099 736 V CA -0.747 61.605 62.300 0.087 0.000 0.989 736 V CB 1.944 33.744 31.823 -0.039 0.000 1.040 736 V HN 0.892 nan 8.190 nan 0.000 0.434 737 S N 0.202 116.026 115.700 0.207 0.000 2.636 737 S HA 0.645 5.115 4.470 0.000 0.000 0.268 737 S C -0.293 174.322 174.600 0.025 0.000 1.159 737 S CA -0.075 58.193 58.200 0.114 0.000 0.815 737 S CB 1.143 64.372 63.200 0.049 0.000 1.130 737 S HN 2.604 nan 8.310 nan 0.000 0.471 738 S N -0.731 114.927 115.700 -0.070 0.000 3.608 738 S HA -0.219 4.251 4.470 0.000 0.000 0.382 738 S C -0.242 174.231 174.600 -0.210 0.000 0.945 738 S CA 0.737 58.816 58.200 -0.202 0.000 1.256 738 S CB -2.754 60.123 63.200 -0.538 0.000 0.913 738 S HN 1.726 nan 8.310 nan 0.000 0.518 739 Y N 1.833 121.997 120.300 -0.226 0.000 2.683 739 Y HA 0.376 4.926 4.550 0.000 0.000 0.340 739 Y C 0.359 176.060 175.900 -0.333 0.000 1.245 739 Y CA 0.656 58.459 58.100 -0.494 0.000 1.485 739 Y CB 0.486 38.728 38.460 -0.363 0.000 1.328 739 Y HN 0.618 nan 8.280 nan 0.000 0.603 740 E N 4.346 123.574 120.200 -1.619 0.000 2.335 740 E HA 0.574 4.924 4.350 0.000 0.000 0.280 740 E C -0.843 174.996 176.600 -1.269 0.000 0.918 740 E CA -0.140 55.545 56.400 -1.191 0.000 0.765 740 E CB 1.495 30.915 29.700 -0.466 0.000 1.218 740 E HN 1.149 nan 8.360 nan 0.000 0.425 741 G N 1.112 109.356 108.800 -0.926 0.000 2.340 741 G HA2 -0.075 3.885 3.960 0.000 0.000 0.282 741 G HA3 -0.075 3.885 3.960 0.000 0.000 0.282 741 G C -0.088 174.547 174.900 -0.441 0.000 1.312 741 G CA 0.001 44.561 45.100 -0.900 0.000 0.942 741 G HN 0.390 nan 8.290 nan 0.000 0.495 742 T N 0.193 114.383 114.554 -0.606 0.000 3.001 742 T HA 0.449 4.799 4.350 0.000 0.000 0.251 742 T C 2.127 176.738 174.700 -0.149 0.000 1.040 742 T CA 1.770 63.722 62.100 -0.247 0.000 0.985 742 T CB -0.127 68.616 68.868 -0.208 0.000 1.011 742 T HN 1.258 nan 8.240 nan 0.000 0.509 743 A N 0.533 123.242 122.820 -0.185 0.000 2.132 743 A HA 0.625 4.945 4.320 0.000 0.000 0.213 743 A C 1.224 178.951 177.584 0.239 0.000 1.154 743 A CA 0.659 52.623 52.037 -0.121 0.000 0.753 743 A CB -0.376 18.373 19.000 -0.418 0.000 0.826 743 A HN 0.779 nan 8.150 nan 0.000 0.469 744 G N -0.449 108.480 108.800 0.215 0.000 2.788 744 G HA2 0.000 3.960 3.960 0.000 0.000 0.686 744 G HA3 0.000 3.960 3.960 0.000 0.000 0.686 744 G C -0.821 174.035 174.900 -0.073 0.000 1.147 744 G CA -0.140 44.995 45.100 0.059 0.000 0.755 744 G HN 0.256 nan 8.290 nan 0.000 0.634 745 D N 1.498 121.540 120.400 -0.596 0.000 2.608 745 D HA 0.522 5.162 4.640 0.000 0.000 0.224 745 D C 1.581 177.781 176.300 -0.167 0.000 1.123 745 D CA 0.781 54.469 54.000 -0.519 0.000 1.030 745 D CB 0.285 40.617 40.800 -0.781 0.000 1.093 745 D HN 0.873 nan 8.370 nan 0.000 0.497 746 A N 3.356 126.051 122.820 -0.208 0.000 1.972 746 A HA -0.114 4.206 4.320 0.000 0.000 0.219 746 A C 2.206 179.640 177.584 -0.250 0.000 1.169 746 A CA 0.769 52.526 52.037 -0.466 0.000 0.635 746 A CB -0.249 17.963 19.000 -1.313 0.000 0.810 746 A HN 0.600 nan 8.150 nan 0.000 0.446 747 L N -1.240 119.889 121.223 -0.157 0.000 2.044 747 L HA -0.086 4.254 4.340 0.000 0.000 0.205 747 L C 2.382 179.246 176.870 -0.010 0.000 1.075 747 L CA 1.341 56.122 54.840 -0.098 0.000 0.747 747 L CB -0.465 41.368 42.059 -0.376 0.000 0.903 747 L HN 0.355 nan 8.230 nan 0.000 0.435 748 I N -1.264 119.335 120.570 0.048 0.000 2.556 748 I HA -0.086 4.084 4.170 0.000 0.000 0.251 748 I C 2.477 178.586 176.117 -0.013 0.000 1.105 748 I CA 0.454 61.778 61.300 0.039 0.000 1.436 748 I CB -0.102 37.965 38.000 0.111 0.000 1.139 748 I HN 0.094 nan 8.210 nan 0.000 0.438 749 E N 1.224 121.402 120.200 -0.037 0.000 2.076 749 E HA 0.104 4.454 4.350 0.000 0.000 0.190 749 E C 1.364 177.916 176.600 -0.081 0.000 0.979 749 E CA 1.015 57.376 56.400 -0.066 0.000 0.807 749 E CB -0.386 29.264 29.700 -0.083 0.000 0.761 749 E HN 0.453 nan 8.360 nan 0.000 0.454 750 G N 0.919 109.662 108.800 -0.095 0.000 2.545 750 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 750 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 750 G C -0.232 174.608 174.900 -0.099 0.000 1.314 750 G CA -0.024 45.013 45.100 -0.106 0.000 0.906 750 G HN 0.321 nan 8.290 nan 0.000 0.563 751 S N -0.162 115.490 115.700 -0.081 0.000 2.513 751 S HA 0.529 4.999 4.470 0.000 0.000 0.276 751 S C 1.899 176.473 174.600 -0.044 0.000 1.254 751 S CA 0.470 58.635 58.200 -0.058 0.000 1.053 751 S CB 1.076 64.249 63.200 -0.044 0.000 0.958 751 S HN 2.036 nan 8.310 nan 0.000 0.491 752 V N 4.184 124.076 119.914 -0.036 0.000 2.220 752 V HA -0.173 3.947 4.120 0.000 0.000 0.242 752 V C 2.346 178.429 176.094 -0.019 0.000 1.041 752 V CA 1.976 64.260 62.300 -0.028 0.000 0.990 752 V CB -1.798 30.012 31.823 -0.022 0.000 0.634 752 V HN 1.007 nan 8.190 nan 0.000 0.452 753 E N -0.003 120.189 120.200 -0.013 0.000 2.169 753 E HA -0.334 4.016 4.350 0.000 0.000 0.202 753 E C 2.029 178.628 176.600 -0.001 0.000 1.016 753 E CA 1.865 58.261 56.400 -0.007 0.000 0.817 753 E CB -0.462 29.234 29.700 -0.007 0.000 0.736 753 E HN 0.645 nan 8.360 nan 0.000 0.462 754 E N 1.251 121.448 120.200 -0.005 0.000 2.006 754 E HA 0.038 4.388 4.350 0.000 0.000 0.192 754 E C 0.862 177.478 176.600 0.026 0.000 0.993 754 E CA 1.473 57.878 56.400 0.009 0.000 0.808 754 E CB -0.307 29.389 29.700 -0.007 0.000 0.764 754 E HN 0.430 nan 8.360 nan 0.000 0.449 755 G N -1.146 107.650 108.800 -0.007 0.000 3.326 755 G HA2 0.111 4.071 3.960 0.000 0.000 0.681 755 G HA3 0.111 4.071 3.960 0.000 0.000 0.681 755 G C 0.531 175.382 174.900 -0.082 0.000 1.255 755 G CA 0.273 45.354 45.100 -0.033 0.000 0.976 755 G HN 0.334 nan 8.290 nan 0.000 0.563 756 A N 1.109 123.865 122.820 -0.107 0.000 2.024 756 A HA -0.011 4.309 4.320 0.000 0.000 0.220 756 A C 1.943 179.412 177.584 -0.193 0.000 1.164 756 A CA 2.201 54.162 52.037 -0.126 0.000 0.643 756 A CB -0.153 18.785 19.000 -0.102 0.000 0.806 756 A HN 0.847 nan 8.150 nan 0.000 0.451 757 E N -1.706 118.303 120.200 -0.318 0.000 2.333 757 E HA -0.173 4.177 4.350 0.000 0.000 0.198 757 E C 0.432 176.634 176.600 -0.665 0.000 1.007 757 E CA 1.059 57.127 56.400 -0.554 0.000 0.845 757 E CB 0.004 29.217 29.700 -0.812 0.000 0.766 757 E HN 0.806 nan 8.360 nan 0.000 0.507 758 Y N -1.987 118.266 120.300 -0.077 0.000 2.435 758 Y HA 0.053 4.603 4.550 -0.000 0.000 0.270 758 Y C 2.097 177.899 175.900 -0.163 0.000 1.093 758 Y CA 0.779 58.820 58.100 -0.097 0.000 1.226 758 Y CB 0.288 38.698 38.460 -0.084 0.000 1.289 758 Y HN 0.067 nan 8.280 nan 0.000 0.529 759 T N -3.507 111.011 114.554 -0.060 0.000 2.990 759 T HA 0.154 4.504 4.350 0.000 0.000 0.250 759 T C 0.982 175.484 174.700 -0.329 0.000 1.041 759 T CA 0.309 62.298 62.100 -0.185 0.000 1.010 759 T CB -0.174 68.627 68.868 -0.111 0.000 1.003 759 T HN 0.052 nan 8.240 nan 0.000 0.499 760 S N 0.595 116.157 115.700 -0.231 0.000 2.562 760 S HA 0.087 4.557 4.470 0.000 0.000 0.281 760 S C 0.717 175.152 174.600 -0.275 0.000 1.333 760 S CA -0.388 57.696 58.200 -0.193 0.000 1.052 760 S CB 0.143 63.273 63.200 -0.116 0.000 0.884 760 S HN 0.478 nan 8.310 nan 0.000 0.506 761 H N 2.256 121.293 119.070 -0.055 0.000 2.750 761 H HA 0.187 4.743 4.556 0.000 0.000 0.263 761 H C 0.452 175.728 175.328 -0.087 0.000 0.964 761 H CA -0.122 55.900 56.048 -0.043 0.000 1.205 761 H CB -0.142 29.589 29.762 -0.052 0.000 1.454 761 H HN 0.569 nan 8.280 nan 0.000 0.503 762 N N 2.277 120.975 118.700 -0.004 0.000 2.357 762 N HA -0.141 4.599 4.740 0.000 0.000 0.257 762 N C 0.489 175.982 175.510 -0.029 0.000 1.250 762 N CA 0.515 53.537 53.050 -0.048 0.000 0.862 762 N CB 0.003 38.472 38.487 -0.030 0.000 1.066 762 N HN 0.266 nan 8.380 nan 0.000 0.468 763 N N 0.483 119.156 118.700 -0.044 0.000 2.778 763 N HA -0.207 4.533 4.740 0.000 0.000 0.249 763 N C -0.592 174.945 175.510 0.046 0.000 1.069 763 N CA 0.776 53.822 53.050 -0.007 0.000 0.831 763 N CB -0.753 37.737 38.487 0.005 0.000 1.142 763 N HN 0.544 nan 8.380 nan 0.000 0.573 764 M N 1.010 120.653 119.600 0.072 0.000 2.241 764 M HA 0.161 4.641 4.480 0.000 0.000 0.335 764 M C 1.156 177.621 176.300 0.276 0.000 1.122 764 M CA 0.369 55.770 55.300 0.168 0.000 1.164 764 M CB 0.526 33.250 32.600 0.206 0.000 1.459 764 M HN -0.009 nan 8.290 nan 0.000 0.461 765 Q N 0.298 120.279 119.800 0.302 0.000 2.317 765 Q HA 0.332 4.672 4.340 0.000 0.000 0.229 765 Q C -1.080 175.224 176.000 0.506 0.000 0.984 765 Q CA -0.384 55.658 55.803 0.397 0.000 0.911 765 Q CB 1.029 29.941 28.738 0.289 0.000 1.217 765 Q HN 0.473 nan 8.270 nan 0.000 0.501 766 F N 0.673 120.860 119.950 0.395 0.000 2.412 766 F HA 0.180 4.707 4.527 0.000 0.000 0.348 766 F C -0.404 175.592 175.800 0.327 0.000 1.102 766 F CA 0.263 58.327 58.000 0.107 0.000 1.196 766 F CB 0.864 39.828 39.000 -0.061 0.000 1.144 766 F HN 0.267 nan 8.300 nan 0.000 0.541 767 S N 2.680 118.327 115.700 -0.088 0.000 2.548 767 S HA 0.659 5.129 4.470 0.000 0.000 0.286 767 S C -0.277 174.344 174.600 0.036 0.000 1.098 767 S CA -0.690 57.619 58.200 0.183 0.000 0.930 767 S CB 1.915 65.254 63.200 0.232 0.000 1.070 767 S HN 0.777 nan 8.310 nan 0.000 0.480 768 T N -0.816 113.860 114.554 0.204 0.000 2.678 768 T HA 0.579 4.929 4.350 0.000 0.000 0.260 768 T C 0.994 175.782 174.700 0.146 0.000 0.932 768 T CA -0.714 61.460 62.100 0.124 0.000 1.043 768 T CB -0.099 68.866 68.868 0.163 0.000 1.413 768 T HN 0.434 nan 8.240 nan 0.000 0.568 769 F N 1.462 121.496 119.950 0.140 0.000 2.149 769 F HA 0.138 4.665 4.527 0.000 0.000 0.294 769 F C 1.612 177.458 175.800 0.075 0.000 1.095 769 F CA 1.165 59.216 58.000 0.085 0.000 1.276 769 F CB -1.307 37.740 39.000 0.079 0.000 1.023 769 F HN 0.505 nan 8.300 nan 0.000 0.480 770 D N 0.101 120.500 120.400 -0.000 0.000 2.336 770 D HA 0.009 4.649 4.640 0.000 0.000 0.229 770 D C 0.530 176.821 176.300 -0.014 0.000 1.061 770 D CA 0.171 54.204 54.000 0.055 0.000 0.875 770 D CB -0.387 40.378 40.800 -0.059 0.000 0.904 770 D HN 0.429 nan 8.370 nan 0.000 0.525 771 R N 0.966 121.461 120.500 -0.008 0.000 2.984 771 R HA 0.092 4.432 4.340 0.000 0.000 0.252 771 R C -1.617 174.662 176.300 -0.036 0.000 1.842 771 R CA -0.479 55.549 56.100 -0.119 0.000 1.389 771 R CB 0.288 30.360 30.300 -0.379 0.000 1.454 771 R HN -0.062 nan 8.270 nan 0.000 0.578 772 D N 1.385 121.781 120.400 -0.008 0.000 2.302 772 D HA 0.383 5.023 4.640 0.000 0.000 0.248 772 D C -0.223 176.095 176.300 0.031 0.000 1.094 772 D CA 0.106 54.129 54.000 0.039 0.000 0.897 772 D CB 1.776 42.599 40.800 0.037 0.000 1.200 772 D HN 0.518 nan 8.370 nan 0.000 0.429 773 A N 3.656 126.530 122.820 0.090 0.000 2.683 773 A HA 0.137 4.457 4.320 0.000 0.000 0.207 773 A C -0.063 177.612 177.584 0.151 0.000 0.945 773 A CA -0.578 51.517 52.037 0.098 0.000 1.233 773 A CB -0.161 18.894 19.000 0.092 0.000 1.227 773 A HN 0.594 nan 8.150 nan 0.000 0.470 774 D N -0.417 120.087 120.400 0.173 0.000 2.447 774 D HA 0.183 4.823 4.640 0.000 0.000 0.265 774 D C -0.309 176.105 176.300 0.190 0.000 1.250 774 D CA -0.291 53.840 54.000 0.218 0.000 1.046 774 D CB 0.605 41.566 40.800 0.268 0.000 1.095 774 D HN 0.109 nan 8.370 nan 0.000 0.555 775 Q N -0.880 119.046 119.800 0.211 0.000 2.225 775 Q HA 0.136 4.476 4.340 0.000 0.000 0.259 775 Q C -0.829 175.326 176.000 0.258 0.000 0.872 775 Q CA -0.429 55.492 55.803 0.197 0.000 1.042 775 Q CB 0.160 29.009 28.738 0.185 0.000 1.142 775 Q HN 0.446 nan 8.270 nan 0.000 0.463 776 W N 1.785 123.103 121.300 0.029 0.000 2.703 776 W HA 0.233 4.893 4.660 0.000 0.000 0.359 776 W C 1.150 177.665 176.519 -0.006 0.000 1.168 776 W CA -0.938 56.405 57.345 -0.004 0.000 1.177 776 W CB 1.112 30.566 29.460 -0.010 0.000 1.434 776 W HN 0.057 nan 8.180 nan 0.000 0.618 777 E N 0.093 120.118 120.200 -0.291 0.000 2.389 777 E HA 0.041 4.391 4.350 0.000 0.000 0.199 777 E C 0.002 176.233 176.600 -0.615 0.000 0.978 777 E CA 0.410 56.600 56.400 -0.349 0.000 0.912 777 E CB 0.308 29.861 29.700 -0.246 0.000 0.907 777 E HN 0.208 nan 8.360 nan 0.000 0.494 778 E N 1.619 120.984 120.200 -1.392 0.000 2.849 778 E HA 0.254 4.604 4.350 0.000 0.000 0.257 778 E C -0.310 175.879 176.600 -0.684 0.000 1.306 778 E CA -0.676 54.843 56.400 -1.469 0.000 1.058 778 E CB 0.353 28.166 29.700 -3.146 0.000 1.249 778 E HN 0.037 nan 8.360 nan 0.000 0.638 779 N N 0.209 118.702 118.700 -0.345 0.000 2.518 779 N HA 0.097 4.837 4.740 0.000 0.000 0.254 779 N C 0.089 175.737 175.510 0.229 0.000 0.979 779 N CA -0.261 52.809 53.050 0.033 0.000 0.930 779 N CB 0.312 38.789 38.487 -0.017 0.000 1.152 779 N HN 0.294 nan 8.380 nan 0.000 0.505 780 c N 2.481 121.229 118.600 0.246 0.000 2.413 780 c HA -0.091 4.479 4.570 0.000 0.000 0.276 780 c C 2.686 176.516 174.090 -0.434 0.000 1.236 780 c CA 1.203 57.468 56.329 -0.107 0.000 1.735 780 c CB -1.400 40.752 42.510 -0.597 0.000 2.031 780 c HN 0.860 nan 8.230 nan 0.000 0.474 781 A N 0.455 122.948 122.820 -0.543 0.000 1.915 781 A HA -0.338 3.982 4.320 0.000 0.000 0.220 781 A C 2.108 179.698 177.584 0.009 0.000 1.198 781 A CA 2.435 54.376 52.037 -0.161 0.000 0.647 781 A CB -0.857 18.198 19.000 0.092 0.000 0.825 781 A HN 0.739 nan 8.150 nan 0.000 0.456 782 E N -0.579 119.622 120.200 0.003 0.000 2.058 782 E HA -0.157 4.193 4.350 0.000 0.000 0.194 782 E C 1.953 178.375 176.600 -0.297 0.000 0.997 782 E CA 1.893 58.260 56.400 -0.054 0.000 0.801 782 E CB -0.140 29.530 29.700 -0.048 0.000 0.746 782 E HN 0.528 nan 8.360 nan 0.000 0.450 783 V N -0.873 118.761 119.914 -0.467 0.000 2.535 783 V HA -0.148 3.972 4.120 0.000 0.000 0.246 783 V C 1.740 177.478 176.094 -0.594 0.000 1.045 783 V CA 1.226 62.980 62.300 -0.910 0.000 1.058 783 V CB -0.868 30.414 31.823 -0.902 0.000 0.689 783 V HN 0.230 nan 8.190 nan 0.000 0.461 784 Y N 1.773 121.960 120.300 -0.188 0.000 2.544 784 Y HA 0.423 4.973 4.550 0.000 0.000 0.286 784 Y C 2.192 178.112 175.900 0.033 0.000 1.141 784 Y CA 0.708 58.785 58.100 -0.038 0.000 1.299 784 Y CB -0.116 38.365 38.460 0.036 0.000 1.030 784 Y HN 0.403 nan 8.280 nan 0.000 0.543 785 G N -0.862 108.010 108.800 0.120 0.000 2.195 785 G HA2 -0.157 3.804 3.960 0.000 0.000 0.246 785 G HA3 -0.157 3.804 3.960 0.000 0.000 0.246 785 G C 0.540 175.562 174.900 0.203 0.000 0.984 785 G CA -0.008 45.174 45.100 0.137 0.000 0.633 785 G HN 0.790 nan 8.290 nan 0.000 0.525 786 G N -1.270 107.679 108.800 0.248 0.000 2.788 786 G HA2 0.770 4.730 3.960 0.000 0.000 0.293 786 G HA3 0.770 4.730 3.960 0.000 0.000 0.293 786 G C -0.038 174.949 174.900 0.145 0.000 1.392 786 G CA 0.082 45.334 45.100 0.253 0.000 0.810 786 G HN 1.339 nan 8.290 nan 0.000 0.508 787 G N -1.133 107.534 108.800 -0.221 0.000 2.348 787 G HA2 0.566 4.526 3.960 0.000 0.000 0.312 787 G HA3 0.566 4.526 3.960 0.000 0.000 0.312 787 G C -0.964 173.296 174.900 -1.065 0.000 1.126 787 G CA -0.407 44.129 45.100 -0.939 0.000 0.865 787 G HN 0.626 nan 8.290 nan 0.000 0.474 788 W N 2.139 122.314 121.300 -1.875 0.000 2.946 788 W HA 0.206 4.866 4.660 -0.000 0.000 0.364 788 W C -1.302 174.362 176.519 -1.426 0.000 1.134 788 W CA -1.146 55.191 57.345 -1.681 0.000 1.140 788 W CB 0.915 29.680 29.460 -1.158 0.000 1.463 788 W HN 0.456 nan 8.180 nan 0.000 0.564 789 W N 4.164 124.952 121.300 -0.853 0.000 1.606 789 W HA 0.177 4.837 4.660 0.000 0.000 0.455 789 W C -0.729 175.769 176.519 -0.035 0.000 0.711 789 W CA -0.312 56.816 57.345 -0.361 0.000 1.876 789 W CB -1.123 28.113 29.460 -0.372 0.000 1.776 789 W HN 0.044 nan 8.180 nan 0.000 0.229 790 Y N 1.987 122.436 120.300 0.247 0.000 2.442 790 Y HA -0.084 4.466 4.550 0.000 0.000 0.330 790 Y C 1.431 177.413 175.900 0.136 0.000 1.129 790 Y CA 0.795 59.025 58.100 0.217 0.000 1.365 790 Y CB 0.304 38.839 38.460 0.125 0.000 1.233 790 Y HN 0.216 nan 8.280 nan 0.000 0.529 791 N N 1.916 120.733 118.700 0.194 0.000 2.333 791 N HA -0.014 4.726 4.740 0.000 0.000 0.234 791 N C -0.248 175.332 175.510 0.116 0.000 1.035 791 N CA 0.779 53.884 53.050 0.091 0.000 1.171 791 N CB 0.146 38.598 38.487 -0.058 0.000 1.503 791 N HN 0.635 nan 8.380 nan 0.000 0.624 792 N N -0.266 118.448 118.700 0.022 0.000 2.658 792 N HA 0.222 4.962 4.740 0.000 0.000 0.238 792 N C -0.994 174.359 175.510 -0.262 0.000 1.495 792 N CA -0.262 52.729 53.050 -0.099 0.000 0.883 792 N CB -0.461 38.010 38.487 -0.027 0.000 1.463 792 N HN 0.328 nan 8.380 nan 0.000 0.531 793 c N -0.298 118.123 118.600 -0.298 0.000 2.374 793 c HA 0.339 4.909 4.570 0.000 0.000 0.412 793 c C 0.441 174.467 174.090 -0.107 0.000 1.421 793 c CA 0.046 56.255 56.329 -0.200 0.000 2.484 793 c CB -0.042 42.219 42.510 -0.414 0.000 2.598 793 c HN 0.673 nan 8.230 nan 0.000 0.584 794 Q N -0.387 119.260 119.800 -0.256 0.000 2.416 794 Q HA 0.705 5.045 4.340 0.000 0.000 0.281 794 Q C -0.601 175.352 176.000 -0.078 0.000 1.067 794 Q CA -0.034 55.713 55.803 -0.094 0.000 0.809 794 Q CB 2.052 30.728 28.738 -0.104 0.000 1.418 794 Q HN 0.089 nan 8.270 nan 0.000 0.411 795 A N 0.990 123.864 122.820 0.090 0.000 2.167 795 A HA 0.715 5.035 4.320 0.000 0.000 0.208 795 A C 0.406 177.963 177.584 -0.045 0.000 1.198 795 A CA 0.701 52.734 52.037 -0.007 0.000 0.863 795 A CB 0.479 19.437 19.000 -0.071 0.000 0.904 795 A HN 0.933 nan 8.150 nan 0.000 0.484 796 A N -0.316 122.533 122.820 0.048 0.000 2.549 796 A HA 0.669 4.989 4.320 0.000 0.000 0.297 796 A C -1.484 175.884 177.584 -0.360 0.000 1.061 796 A CA -0.552 51.383 52.037 -0.170 0.000 0.690 796 A CB 1.104 19.813 19.000 -0.485 0.000 1.287 796 A HN 0.113 nan 8.150 nan 0.000 0.402 797 N N 1.658 120.038 118.700 -0.532 0.000 2.747 797 N HA 0.240 4.980 4.740 0.000 0.000 0.262 797 N C -0.295 174.713 175.510 -0.837 0.000 1.261 797 N CA -0.397 51.922 53.050 -1.217 0.000 0.809 797 N CB 0.839 38.892 38.487 -0.723 0.000 1.450 797 N HN 0.488 nan 8.380 nan 0.000 0.560 798 L N 1.127 121.711 121.223 -1.065 0.000 2.478 798 L HA 0.177 4.517 4.340 0.000 0.000 0.223 798 L C 0.811 177.458 176.870 -0.371 0.000 1.140 798 L CA 0.427 55.043 54.840 -0.373 0.000 0.842 798 L CB -0.075 41.972 42.059 -0.020 0.000 0.953 798 L HN 0.271 nan 8.230 nan 0.000 0.452 799 N N 0.717 119.128 118.700 -0.482 0.000 2.295 799 N HA 0.115 4.855 4.740 0.000 0.000 0.221 799 N C 0.810 176.200 175.510 -0.200 0.000 1.129 799 N CA 0.151 53.025 53.050 -0.294 0.000 0.836 799 N CB 0.342 38.838 38.487 0.016 0.000 1.040 799 N HN 0.230 nan 8.380 nan 0.000 0.494 800 G N 0.137 108.813 108.800 -0.208 0.000 2.553 800 G HA2 0.313 4.273 3.960 0.000 0.000 0.278 800 G HA3 0.313 4.273 3.960 0.000 0.000 0.278 800 G C 0.259 175.105 174.900 -0.089 0.000 1.349 800 G CA -0.478 44.573 45.100 -0.081 0.000 1.037 800 G HN 0.032 nan 8.290 nan 0.000 0.508 801 I N -0.317 120.176 120.570 -0.128 0.000 2.634 801 I HA 0.041 4.211 4.170 0.000 0.000 0.284 801 I C -0.380 175.500 176.117 -0.395 0.000 1.124 801 I CA -0.465 60.665 61.300 -0.283 0.000 1.417 801 I CB 0.785 38.489 38.000 -0.494 0.000 1.396 801 I HN 0.360 nan 8.210 nan 0.000 0.571 802 Y N 6.672 126.733 120.300 -0.398 0.000 2.535 802 Y HA 0.234 4.784 4.550 0.000 0.000 0.349 802 Y C -0.751 174.962 175.900 -0.312 0.000 0.992 802 Y CA -0.252 57.694 58.100 -0.256 0.000 1.248 802 Y CB -0.004 38.410 38.460 -0.078 0.000 1.124 802 Y HN 0.282 nan 8.280 nan 0.000 0.520 803 Y N 7.344 127.446 120.300 -0.330 0.000 2.341 803 Y HA 0.371 4.921 4.550 0.000 0.000 0.340 803 Y C -1.927 173.721 175.900 -0.420 0.000 0.997 803 Y CA -3.154 54.742 58.100 -0.340 0.000 1.149 803 Y CB 0.472 38.631 38.460 -0.501 0.000 1.171 803 Y HN 0.573 nan 8.280 nan 0.000 0.494 804 P HA 0.162 nan 4.420 nan 0.000 0.270 804 P C 0.933 177.693 177.300 -0.900 0.000 1.223 804 P CA 0.844 63.687 63.100 -0.429 0.000 0.785 804 P CB 0.861 32.444 31.700 -0.195 0.000 0.923 805 G N -0.043 107.638 108.800 -1.864 0.000 2.284 805 G HA2 -0.118 3.842 3.960 0.000 0.000 0.261 805 G HA3 -0.118 3.842 3.960 0.000 0.000 0.261 805 G C 0.774 174.876 174.900 -1.330 0.000 0.997 805 G CA 0.568 44.797 45.100 -1.451 0.000 0.621 805 G HN 1.065 nan 8.290 nan 0.000 0.534 806 G N -1.130 106.926 108.800 -1.240 0.000 2.938 806 G HA2 0.130 4.090 3.960 0.000 0.000 0.234 806 G HA3 0.130 4.090 3.960 0.000 0.000 0.234 806 G C 0.470 174.900 174.900 -0.784 0.000 1.707 806 G CA 0.494 44.910 45.100 -1.140 0.000 1.299 806 G HN 1.841 nan 8.290 nan 0.000 0.515 807 S N 1.508 116.904 115.700 -0.507 0.000 2.560 807 S HA 0.573 5.043 4.470 0.000 0.000 0.284 807 S C -0.227 174.319 174.600 -0.090 0.000 1.327 807 S CA 0.917 59.016 58.200 -0.167 0.000 1.055 807 S CB 0.523 63.683 63.200 -0.067 0.000 0.868 807 S HN 1.453 nan 8.310 nan 0.000 0.506 808 Y N -1.109 119.050 120.300 -0.234 0.000 2.677 808 Y HA 0.738 5.288 4.550 0.000 0.000 0.334 808 Y C -1.320 174.443 175.900 -0.228 0.000 1.154 808 Y CA -1.644 56.281 58.100 -0.292 0.000 1.070 808 Y CB 1.112 39.275 38.460 -0.495 0.000 1.294 808 Y HN 0.437 nan 8.280 nan 0.000 0.475 809 D N 2.146 122.436 120.400 -0.182 0.000 2.481 809 D HA 0.356 4.996 4.640 0.000 0.000 0.246 809 D C -2.119 174.103 176.300 -0.130 0.000 1.109 809 D CA -2.467 51.403 54.000 -0.217 0.000 0.845 809 D CB 2.461 43.183 40.800 -0.131 0.000 1.160 809 D HN 0.328 nan 8.370 nan 0.000 0.534 810 P HA -0.164 nan 4.420 nan 0.000 0.216 810 P C 1.229 178.519 177.300 -0.017 0.000 1.150 810 P CA 1.006 64.088 63.100 -0.030 0.000 0.843 810 P CB 0.454 32.127 31.700 -0.046 0.000 0.787 811 R N 0.175 120.648 120.500 -0.046 0.000 2.119 811 R HA -0.116 4.224 4.340 0.000 0.000 0.246 811 R C 1.447 177.732 176.300 -0.024 0.000 1.146 811 R CA 1.608 57.688 56.100 -0.033 0.000 0.962 811 R CB -0.828 29.446 30.300 -0.044 0.000 0.863 811 R HN 0.408 nan 8.270 nan 0.000 0.442 812 N N 0.852 119.534 118.700 -0.030 0.000 2.389 812 N HA 0.003 4.743 4.740 0.000 0.000 0.237 812 N C -0.846 174.662 175.510 -0.004 0.000 1.148 812 N CA 0.114 53.151 53.050 -0.022 0.000 0.854 812 N CB 0.070 38.538 38.487 -0.032 0.000 1.115 812 N HN 0.277 nan 8.380 nan 0.000 0.492 813 N N 0.766 119.476 118.700 0.017 0.000 2.469 813 N HA 0.130 4.870 4.740 0.000 0.000 0.253 813 N C -0.842 174.704 175.510 0.059 0.000 0.970 813 N CA -0.329 52.759 53.050 0.065 0.000 0.940 813 N CB 1.214 39.769 38.487 0.112 0.000 1.128 813 N HN 0.090 nan 8.380 nan 0.000 0.503 814 S N 1.974 117.704 115.700 0.050 0.000 2.503 814 S HA 0.467 4.937 4.470 0.000 0.000 0.301 814 S C -1.561 173.042 174.600 0.005 0.000 1.087 814 S CA -1.291 56.900 58.200 -0.015 0.000 1.042 814 S CB 1.402 64.583 63.200 -0.033 0.000 1.043 814 S HN 0.427 nan 8.310 nan 0.000 0.489 815 P HA 0.186 nan 4.420 nan 0.000 0.245 815 P C -0.973 176.013 177.300 -0.522 0.000 1.212 815 P CA 0.301 63.179 63.100 -0.370 0.000 0.774 815 P CB -0.199 31.140 31.700 -0.603 0.000 0.999 816 Y N -0.399 119.898 120.300 -0.004 0.000 2.409 816 Y HA 0.360 4.910 4.550 0.000 0.000 0.343 816 Y C 0.969 176.865 175.900 -0.007 0.000 0.973 816 Y CA -0.963 57.126 58.100 -0.019 0.000 1.064 816 Y CB 1.524 39.953 38.460 -0.053 0.000 1.207 816 Y HN -0.273 nan 8.280 nan 0.000 0.452 817 E N 2.381 122.654 120.200 0.122 0.000 2.296 817 E HA 0.093 4.443 4.350 0.000 0.000 0.196 817 E C -0.104 176.530 176.600 0.058 0.000 1.143 817 E CA -0.032 56.408 56.400 0.067 0.000 1.145 817 E CB 0.256 29.974 29.700 0.030 0.000 1.215 817 E HN 0.358 nan 8.360 nan 0.000 0.447 818 I N 0.656 121.267 120.570 0.070 0.000 3.062 818 I HA 0.159 4.329 4.170 0.000 0.000 0.316 818 I C -0.107 176.086 176.117 0.126 0.000 1.041 818 I CA -0.813 60.502 61.300 0.025 0.000 1.069 818 I CB 1.570 39.480 38.000 -0.150 0.000 1.300 818 I HN -0.071 nan 8.210 nan 0.000 0.518 819 E N 2.801 123.101 120.200 0.167 0.000 1.856 819 E HA 0.070 4.420 4.350 0.000 0.000 0.263 819 E C -0.241 176.623 176.600 0.440 0.000 1.137 819 E CA 0.012 56.604 56.400 0.319 0.000 1.007 819 E CB -0.217 29.595 29.700 0.186 0.000 1.117 819 E HN 0.377 nan 8.360 nan 0.000 0.438 820 N N 1.335 120.296 118.700 0.435 0.000 2.401 820 N HA 0.098 4.838 4.740 0.000 0.000 0.264 820 N C 0.439 176.115 175.510 0.276 0.000 1.238 820 N CA -0.430 52.830 53.050 0.351 0.000 0.889 820 N CB 0.648 39.233 38.487 0.163 0.000 1.196 820 N HN 0.263 nan 8.380 nan 0.000 0.511 821 G N -0.263 108.699 108.800 0.271 0.000 2.489 821 G HA2 0.314 4.274 3.960 0.000 0.000 0.271 821 G HA3 0.314 4.274 3.960 0.000 0.000 0.271 821 G C -0.614 174.317 174.900 0.051 0.000 1.427 821 G CA -0.507 44.634 45.100 0.068 0.000 1.057 821 G HN 0.082 nan 8.290 nan 0.000 0.532 822 V N 0.705 120.635 119.914 0.027 0.000 2.299 822 V HA 0.349 4.469 4.120 0.000 0.000 0.255 822 V C 0.198 176.374 176.094 0.136 0.000 1.100 822 V CA -0.234 62.083 62.300 0.030 0.000 0.938 822 V CB 0.157 32.002 31.823 0.038 0.000 1.139 822 V HN 0.415 nan 8.190 nan 0.000 0.490 823 V N 5.118 125.109 119.914 0.128 0.000 2.919 823 V HA 0.687 4.807 4.120 0.000 0.000 0.316 823 V C -1.489 174.785 176.094 0.300 0.000 1.077 823 V CA -0.572 61.867 62.300 0.231 0.000 0.977 823 V CB 2.559 34.510 31.823 0.214 0.000 1.039 823 V HN 0.875 nan 8.190 nan 0.000 0.441 824 W N 6.458 127.843 121.300 0.141 0.000 2.538 824 W HA 0.300 4.960 4.660 0.000 0.000 0.291 824 W C 0.660 177.273 176.519 0.156 0.000 1.020 824 W CA -0.028 57.404 57.345 0.146 0.000 1.375 824 W CB 1.528 31.092 29.460 0.173 0.000 1.247 824 W HN 0.759 nan 8.180 nan 0.000 0.377 825 V N 1.872 121.852 119.914 0.109 0.000 2.313 825 V HA -0.323 3.797 4.120 0.000 0.000 0.253 825 V C 1.882 178.051 176.094 0.125 0.000 1.070 825 V CA 3.019 65.369 62.300 0.085 0.000 1.057 825 V CB -1.139 30.685 31.823 0.002 0.000 0.653 825 V HN 0.541 nan 8.190 nan 0.000 0.450 826 S N -1.063 114.721 115.700 0.141 0.000 2.603 826 S HA 0.028 4.498 4.470 0.000 0.000 0.229 826 S C 1.498 176.288 174.600 0.317 0.000 0.972 826 S CA 1.206 59.512 58.200 0.177 0.000 0.935 826 S CB -0.432 62.837 63.200 0.115 0.000 0.769 826 S HN 0.792 nan 8.310 nan 0.000 0.536 827 F N 1.495 121.580 119.950 0.225 0.000 2.490 827 F HA 0.519 5.046 4.527 0.000 0.000 0.280 827 F C 1.967 177.790 175.800 0.039 0.000 1.030 827 F CA 0.059 58.139 58.000 0.134 0.000 1.367 827 F CB 0.420 39.506 39.000 0.142 0.000 1.131 827 F HN -0.013 nan 8.300 nan 0.000 0.632 828 R N 0.295 120.731 120.500 -0.107 0.000 2.612 828 R HA 0.413 4.753 4.340 0.000 0.000 0.260 828 R C -0.120 176.123 176.300 -0.095 0.000 0.943 828 R CA 0.651 56.545 56.100 -0.344 0.000 1.036 828 R CB 0.490 30.400 30.300 -0.649 0.000 1.520 828 R HN 0.337 nan 8.270 nan 0.000 0.563 829 G N -0.174 108.651 108.800 0.041 0.000 2.592 829 G HA2 0.026 3.986 3.960 0.000 0.000 0.685 829 G HA3 0.026 3.986 3.960 0.000 0.000 0.685 829 G C 0.242 175.207 174.900 0.109 0.000 1.278 829 G CA -0.351 44.781 45.100 0.052 0.000 0.822 829 G HN 0.097 nan 8.290 nan 0.000 0.652 830 A N 0.051 122.913 122.820 0.071 0.000 2.216 830 A HA 0.293 4.613 4.320 0.000 0.000 0.214 830 A C 1.308 178.948 177.584 0.093 0.000 1.160 830 A CA 2.093 54.190 52.037 0.100 0.000 0.725 830 A CB -0.314 18.723 19.000 0.062 0.000 0.784 830 A HN 1.246 nan 8.150 nan 0.000 0.472 831 D N -3.009 117.376 120.400 -0.025 0.000 2.891 831 D HA 0.348 4.988 4.640 0.000 0.000 0.332 831 D C -0.604 175.654 176.300 -0.070 0.000 1.369 831 D CA -0.313 53.441 54.000 -0.410 0.000 0.827 831 D CB -0.216 40.176 40.800 -0.680 0.000 1.141 831 D HN 0.276 nan 8.370 nan 0.000 0.464 832 Y N 0.681 121.088 120.300 0.179 0.000 2.327 832 Y HA 0.474 5.024 4.550 0.000 0.000 0.325 832 Y C -0.904 175.185 175.900 0.315 0.000 0.999 832 Y CA -1.195 57.033 58.100 0.213 0.000 1.195 832 Y CB 1.723 40.231 38.460 0.081 0.000 1.132 832 Y HN -0.018 nan 8.280 nan 0.000 0.455 833 S N 6.410 122.205 115.700 0.158 0.000 2.499 833 S HA 0.499 4.969 4.470 0.000 0.000 0.275 833 S C -0.321 174.444 174.600 0.275 0.000 1.257 833 S CA -0.533 57.767 58.200 0.168 0.000 1.050 833 S CB 0.067 63.258 63.200 -0.015 0.000 0.937 833 S HN 0.684 nan 8.310 nan 0.000 0.490 834 L N 4.885 126.288 121.223 0.300 0.000 2.436 834 L HA 0.391 4.731 4.340 0.000 0.000 0.265 834 L C 1.880 178.766 176.870 0.026 0.000 1.168 834 L CA -0.284 54.721 54.840 0.275 0.000 0.815 834 L CB 0.452 42.661 42.059 0.250 0.000 1.109 834 L HN 0.723 nan 8.230 nan 0.000 0.462 835 R N 1.636 121.895 120.500 -0.402 0.000 2.080 835 R HA 0.179 4.519 4.340 0.000 0.000 0.222 835 R C 0.044 176.195 176.300 -0.248 0.000 1.107 835 R CA 0.949 56.524 56.100 -0.876 0.000 0.980 835 R CB 0.307 29.576 30.300 -1.717 0.000 0.879 835 R HN 0.760 nan 8.270 nan 0.000 0.439 836 A N 0.270 123.000 122.820 -0.149 0.000 2.486 836 A HA 0.628 4.948 4.320 0.000 0.000 0.300 836 A C -1.509 176.057 177.584 -0.030 0.000 1.048 836 A CA -0.558 51.447 52.037 -0.053 0.000 0.696 836 A CB 2.319 21.275 19.000 -0.074 0.000 1.278 836 A HN 0.039 nan 8.150 nan 0.000 0.405 837 V N 2.259 122.165 119.914 -0.013 0.000 3.012 837 V HA 0.843 4.963 4.120 0.000 0.000 0.307 837 V C -0.769 175.308 176.094 -0.028 0.000 1.166 837 V CA -0.586 61.696 62.300 -0.029 0.000 0.974 837 V CB 2.474 34.299 31.823 0.003 0.000 1.040 837 V HN 1.266 nan 8.190 nan 0.000 0.428 838 R N 3.853 124.319 120.500 -0.057 0.000 2.663 838 R HA 0.792 5.132 4.340 0.000 0.000 0.267 838 R C -2.054 174.198 176.300 -0.080 0.000 1.038 838 R CA -0.926 55.145 56.100 -0.048 0.000 0.886 838 R CB 2.086 32.363 30.300 -0.040 0.000 1.249 838 R HN 0.584 nan 8.270 nan 0.000 0.463 839 M N 2.934 122.497 119.600 -0.063 0.000 2.321 839 M HA 0.496 4.976 4.480 0.000 0.000 0.315 839 M C -1.028 175.209 176.300 -0.105 0.000 1.052 839 M CA -0.648 54.600 55.300 -0.087 0.000 0.936 839 M CB 2.432 35.018 32.600 -0.024 0.000 1.639 839 M HN 0.687 nan 8.290 nan 0.000 0.433 840 K N 3.759 124.074 120.400 -0.141 0.000 2.551 840 K HA 0.817 5.137 4.320 0.000 0.000 0.269 840 K C -1.585 175.071 176.600 0.092 0.000 0.949 840 K CA -0.830 55.432 56.287 -0.041 0.000 0.849 840 K CB 2.520 34.986 32.500 -0.057 0.000 1.411 840 K HN 0.863 nan 8.250 nan 0.000 0.432 841 I N -1.839 118.893 120.570 0.269 0.000 3.002 841 I HA 0.679 4.849 4.170 0.000 0.000 0.310 841 I C -1.242 175.061 176.117 0.310 0.000 1.087 841 I CA -1.342 60.169 61.300 0.351 0.000 1.017 841 I CB 2.402 40.515 38.000 0.189 0.000 1.226 841 I HN 0.674 nan 8.210 nan 0.000 0.443 842 R N 2.005 122.567 120.500 0.104 0.000 2.668 842 R HA 0.520 4.860 4.340 0.000 0.000 0.272 842 R C -2.917 173.321 176.300 -0.105 0.000 1.019 842 R CA -1.700 54.291 56.100 -0.181 0.000 0.894 842 R CB 1.948 31.881 30.300 -0.611 0.000 1.228 842 R HN 0.453 nan 8.270 nan 0.000 0.460 843 P HA 0.006 nan 4.420 nan 0.000 0.272 843 P C 0.470 177.702 177.300 -0.114 0.000 1.223 843 P CA -0.423 62.619 63.100 -0.096 0.000 0.784 843 P CB 0.729 32.370 31.700 -0.098 0.000 0.923 844 L N 2.747 123.911 121.223 -0.098 0.000 2.556 844 L HA -0.150 4.190 4.340 0.000 0.000 0.230 844 L C 1.305 178.101 176.870 -0.123 0.000 1.163 844 L CA 1.647 56.412 54.840 -0.124 0.000 0.819 844 L CB -0.945 41.044 42.059 -0.116 0.000 0.939 844 L HN 0.351 nan 8.230 nan 0.000 0.452 845 V N -5.030 114.815 119.914 -0.114 0.000 2.724 845 V HA 0.375 4.495 4.120 0.000 0.000 0.341 845 V C 0.367 176.392 176.094 -0.115 0.000 1.254 845 V CA -0.334 61.904 62.300 -0.104 0.000 1.261 845 V CB -0.335 31.441 31.823 -0.079 0.000 1.445 845 V HN 0.121 nan 8.190 nan 0.000 0.652 846 T N 0.861 115.323 114.554 -0.154 0.000 2.814 846 T HA 0.707 5.057 4.350 0.000 0.000 0.284 846 T C -0.337 174.263 174.700 -0.167 0.000 0.998 846 T CA -0.104 61.889 62.100 -0.179 0.000 0.935 846 T CB 0.780 69.487 68.868 -0.270 0.000 1.167 846 T HN 0.821 nan 8.240 nan 0.000 0.545 847 Q N 0.000 119.694 119.800 -0.176 0.000 2.315 847 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 847 Q CA 0.000 55.716 55.803 -0.145 0.000 1.022 847 Q CB 0.000 28.651 28.738 -0.146 0.000 1.108 847 Q HN 0.000 nan 8.270 nan 0.000 0.481