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 1kgy_1_D DATA FIRST_RESID 627 DATA SEQUENCE AEETLMDSTT ATAELGWMVH PPSGWEEVSG YDENMNTIRT YQVcNVFESS DATA SEQUENCE QNNWLRTKFI RRRGAHRIHV EMKFSVRDcS SIPSVPGScK ETFNLYYYEA DATA SEQUENCE DFDLATKTFP NWMENPWVKV DTIAADESFS QVDLGGRVMK INTEVRSFGP DATA SEQUENCE VSRNGFYLAF QDYGGcMSLI AVRVFYRKCP R 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 627 A HA 0.000 nan 4.320 nan 0.000 0.244 627 A C 0.000 177.545 177.584 -0.064 0.000 1.274 627 A CA 0.000 52.004 52.037 -0.054 0.000 0.836 627 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 628 E N 0.294 120.415 120.200 -0.132 0.000 2.267 628 E HA 0.577 4.927 4.350 -0.000 0.000 0.258 628 E C -0.975 175.498 176.600 -0.211 0.000 1.074 628 E CA -0.721 55.583 56.400 -0.159 0.000 0.915 628 E CB 1.083 30.544 29.700 -0.398 0.000 1.186 628 E HN 0.435 nan 8.360 nan 0.000 0.439 629 E N 1.570 121.601 120.200 -0.282 0.000 2.731 629 E HA 0.106 4.455 4.350 -0.000 0.000 0.248 629 E C -1.236 175.221 176.600 -0.239 0.000 1.084 629 E CA -0.259 55.859 56.400 -0.471 0.000 0.776 629 E CB 1.489 30.411 29.700 -1.296 0.000 1.404 629 E HN 0.400 nan 8.360 nan 0.000 0.395 630 T N 2.797 117.314 114.554 -0.061 0.000 2.888 630 T HA 0.184 4.533 4.350 -0.000 0.000 0.301 630 T C 1.288 176.037 174.700 0.082 0.000 1.001 630 T CA 0.101 62.261 62.100 0.099 0.000 1.147 630 T CB 0.226 69.132 68.868 0.064 0.000 0.931 630 T HN 0.441 nan 8.240 nan 0.000 0.541 631 L N 4.333 125.651 121.223 0.157 0.000 2.638 631 L HA 0.461 4.801 4.340 -0.000 0.000 0.232 631 L C 0.718 177.651 176.870 0.104 0.000 1.099 631 L CA -0.100 54.815 54.840 0.124 0.000 0.883 631 L CB 0.157 42.318 42.059 0.170 0.000 1.136 631 L HN 0.554 nan 8.230 nan 0.000 0.492 632 M N -0.730 118.963 119.600 0.155 0.000 2.449 632 M HA 0.155 4.635 4.480 -0.000 0.000 0.291 632 M C -1.668 174.759 176.300 0.212 0.000 1.148 632 M CA 0.015 55.418 55.300 0.172 0.000 0.925 632 M CB 2.332 35.038 32.600 0.176 0.000 1.767 632 M HN -0.133 nan 8.290 nan 0.000 0.503 633 D N 0.869 121.393 120.400 0.206 0.000 3.050 633 D HA 0.181 4.821 4.640 -0.000 0.000 0.281 633 D C 0.933 177.360 176.300 0.211 0.000 1.246 633 D CA 2.461 56.577 54.000 0.193 0.000 1.073 633 D CB 0.958 41.833 40.800 0.126 0.000 1.382 633 D HN 0.931 nan 8.370 nan 0.000 0.433 634 S N -1.028 114.782 115.700 0.183 0.000 1.736 634 S HA -0.243 4.227 4.470 -0.000 0.000 0.241 634 S C 1.017 175.638 174.600 0.037 0.000 0.922 634 S CA 2.033 60.305 58.200 0.120 0.000 1.380 634 S CB -2.843 60.444 63.200 0.145 0.000 1.705 634 S HN 0.429 nan 8.310 nan 0.000 0.532 635 T N -0.323 114.264 114.554 0.054 0.000 3.624 635 T HA 0.522 4.871 4.350 -0.000 0.000 0.231 635 T C 0.327 175.038 174.700 0.017 0.000 0.865 635 T CA 0.683 62.795 62.100 0.020 0.000 0.926 635 T CB -0.240 68.648 68.868 0.033 0.000 1.189 635 T HN 1.500 nan 8.240 nan 0.000 0.640 636 T N -1.220 113.344 114.554 0.017 0.000 3.688 636 T HA 0.584 4.934 4.350 -0.000 0.000 0.235 636 T C 0.111 174.823 174.700 0.020 0.000 0.649 636 T CA 0.150 62.261 62.100 0.019 0.000 1.302 636 T CB -0.414 68.475 68.868 0.036 0.000 1.026 636 T HN 0.456 nan 8.240 nan 0.000 0.551 637 A N 1.395 124.212 122.820 -0.005 0.000 1.704 637 A HA 0.572 4.892 4.320 -0.000 0.000 0.205 637 A C 1.232 178.804 177.584 -0.020 0.000 1.837 637 A CA 1.131 53.165 52.037 -0.006 0.000 1.364 637 A CB -0.303 18.680 19.000 -0.027 0.000 1.377 637 A HN 1.440 nan 8.150 nan 0.000 0.390 638 T N -0.835 113.694 114.554 -0.042 0.000 3.978 638 T HA -0.110 4.240 4.350 -0.000 0.000 0.339 638 T C 0.340 175.013 174.700 -0.046 0.000 0.764 638 T CA 2.012 64.083 62.100 -0.048 0.000 1.874 638 T CB -1.723 67.127 68.868 -0.030 0.000 1.901 638 T HN 2.220 nan 8.240 nan 0.000 0.814 639 A N -0.404 122.385 122.820 -0.051 0.000 3.963 639 A HA 0.716 5.036 4.320 -0.000 0.000 0.283 639 A C -0.911 176.637 177.584 -0.059 0.000 1.085 639 A CA -0.516 51.495 52.037 -0.042 0.000 0.591 639 A CB 0.440 19.432 19.000 -0.014 0.000 1.632 639 A HN 0.204 nan 8.150 nan 0.000 0.761 640 E N 0.737 120.918 120.200 -0.032 0.000 2.259 640 E HA 0.344 4.694 4.350 -0.000 0.000 0.281 640 E C 0.491 177.086 176.600 -0.009 0.000 1.037 640 E CA -0.135 56.248 56.400 -0.030 0.000 0.854 640 E CB 1.073 30.780 29.700 0.013 0.000 1.051 640 E HN 0.521 nan 8.360 nan 0.000 0.409 641 L N 2.607 123.791 121.223 -0.065 0.000 2.156 641 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 641 L C 1.402 178.355 176.870 0.137 0.000 1.095 641 L CA 0.969 55.761 54.840 -0.079 0.000 0.770 641 L CB -0.180 41.584 42.059 -0.490 0.000 0.914 641 L HN 0.876 nan 8.230 nan 0.000 0.439 642 G N -1.248 107.666 108.800 0.191 0.000 2.176 642 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 642 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 642 G C -0.269 174.928 174.900 0.495 0.000 1.024 642 G CA -0.317 44.965 45.100 0.304 0.000 0.755 642 G HN 0.124 nan 8.290 nan 0.000 0.507 643 W N -0.855 120.584 121.300 0.232 0.000 2.161 643 W HA 0.740 5.399 4.660 -0.000 0.000 0.344 643 W C 0.615 177.208 176.519 0.123 0.000 1.262 643 W CA -1.564 55.848 57.345 0.112 0.000 1.270 643 W CB 0.425 29.783 29.460 -0.170 0.000 1.126 643 W HN 0.165 nan 8.180 nan 0.000 0.598 644 M N 2.363 122.178 119.600 0.359 0.000 2.108 644 M HA 0.347 4.827 4.480 -0.000 0.000 0.354 644 M C -1.226 175.222 176.300 0.246 0.000 1.229 644 M CA -0.087 55.403 55.300 0.317 0.000 1.081 644 M CB 0.377 33.218 32.600 0.403 0.000 1.606 644 M HN 0.053 nan 8.290 nan 0.000 0.467 645 V N 6.729 126.755 119.914 0.187 0.000 2.350 645 V HA 0.181 4.300 4.120 -0.000 0.000 0.276 645 V C 0.778 176.868 176.094 -0.007 0.000 1.028 645 V CA -0.467 61.916 62.300 0.137 0.000 0.860 645 V CB 0.599 32.559 31.823 0.230 0.000 0.990 645 V HN 0.983 nan 8.190 nan 0.000 0.453 646 H N 7.698 126.558 119.070 -0.349 0.000 2.568 646 H HA 0.032 4.588 4.556 -0.000 0.000 0.299 646 H C -1.730 173.404 175.328 -0.322 0.000 1.033 646 H CA 1.188 56.795 56.048 -0.735 0.000 1.148 646 H CB -0.560 28.434 29.762 -1.279 0.000 1.446 646 H HN 0.442 nan 8.280 nan 0.000 0.638 647 P HA 0.087 nan 4.420 nan 0.000 0.276 647 P C -2.285 174.964 177.300 -0.084 0.000 1.264 647 P CA -0.871 62.063 63.100 -0.276 0.000 0.769 647 P CB 1.217 32.832 31.700 -0.142 0.000 0.840 648 P HA -0.199 nan 4.420 nan 0.000 0.223 648 P C 1.318 178.636 177.300 0.029 0.000 1.144 648 P CA 1.401 64.506 63.100 0.008 0.000 0.783 648 P CB -0.144 31.554 31.700 -0.004 0.000 0.771 649 S N -1.862 113.838 115.700 0.001 0.000 2.423 649 S HA 0.000 4.470 4.470 -0.000 0.000 0.231 649 S C 1.657 176.268 174.600 0.019 0.000 1.014 649 S CA 0.915 59.120 58.200 0.009 0.000 0.965 649 S CB -1.352 61.845 63.200 -0.005 0.000 0.785 649 S HN 0.182 nan 8.310 nan 0.000 0.495 650 G N 0.659 109.481 108.800 0.036 0.000 3.311 650 G HA2 0.359 4.319 3.960 -0.000 0.000 0.169 650 G HA3 0.359 4.319 3.960 -0.000 0.000 0.169 650 G C -0.423 174.518 174.900 0.068 0.000 1.852 650 G CA -0.986 44.120 45.100 0.009 0.000 1.010 650 G HN 0.504 nan 8.290 nan 0.000 0.530 651 W N 1.838 123.179 121.300 0.069 0.000 2.477 651 W HA 0.340 5.000 4.660 -0.000 0.000 0.339 651 W C 0.818 177.440 176.519 0.172 0.000 1.195 651 W CA 0.709 58.132 57.345 0.129 0.000 1.324 651 W CB 0.094 29.652 29.460 0.163 0.000 1.170 651 W HN 0.571 nan 8.180 nan 0.000 0.570 652 E N 0.551 121.020 120.200 0.449 0.000 2.352 652 E HA 0.309 4.658 4.350 -0.000 0.000 0.280 652 E C -1.511 175.116 176.600 0.046 0.000 0.930 652 E CA -1.262 55.289 56.400 0.253 0.000 0.765 652 E CB 1.500 31.270 29.700 0.116 0.000 1.219 652 E HN 0.279 nan 8.360 nan 0.000 0.434 653 E N 1.941 122.033 120.200 -0.180 0.000 2.265 653 E HA 0.301 4.650 4.350 -0.000 0.000 0.272 653 E C -1.435 174.972 176.600 -0.322 0.000 1.067 653 E CA -0.202 55.836 56.400 -0.604 0.000 0.900 653 E CB 1.019 30.434 29.700 -0.475 0.000 1.017 653 E HN 0.396 nan 8.360 nan 0.000 0.431 654 V N 4.000 123.717 119.914 -0.329 0.000 2.808 654 V HA 0.289 4.409 4.120 -0.000 0.000 0.308 654 V C -0.286 175.682 176.094 -0.210 0.000 1.099 654 V CA -0.966 61.217 62.300 -0.195 0.000 0.920 654 V CB 2.392 34.151 31.823 -0.107 0.000 1.014 654 V HN 0.710 nan 8.190 nan 0.000 0.425 655 S N 1.851 117.438 115.700 -0.189 0.000 2.576 655 S HA 0.756 5.226 4.470 -0.000 0.000 0.276 655 S C 0.421 174.872 174.600 -0.248 0.000 1.339 655 S CA 0.385 58.447 58.200 -0.231 0.000 1.039 655 S CB 1.343 64.402 63.200 -0.234 0.000 0.902 655 S HN 1.200 nan 8.310 nan 0.000 0.516 656 G N 0.587 109.183 108.800 -0.341 0.000 2.782 656 G HA2 0.652 4.611 3.960 -0.000 0.000 0.304 656 G HA3 0.652 4.611 3.960 -0.000 0.000 0.304 656 G C -2.086 172.465 174.900 -0.582 0.000 1.315 656 G CA -0.575 44.323 45.100 -0.337 0.000 0.791 656 G HN 0.542 nan 8.290 nan 0.000 0.519 657 Y N -0.233 120.036 120.300 -0.052 0.000 2.659 657 Y HA 0.622 5.172 4.550 -0.000 0.000 0.333 657 Y C -0.125 175.748 175.900 -0.045 0.000 1.064 657 Y CA -0.725 57.347 58.100 -0.047 0.000 1.141 657 Y CB 1.863 40.295 38.460 -0.048 0.000 1.316 657 Y HN 0.683 nan 8.280 nan 0.000 0.509 658 D N -1.352 119.127 120.400 0.132 0.000 2.497 658 D HA 0.257 4.897 4.640 -0.000 0.000 0.243 658 D C 0.268 176.597 176.300 0.048 0.000 1.039 658 D CA -0.698 53.338 54.000 0.059 0.000 1.052 658 D CB 0.888 41.708 40.800 0.032 0.000 1.344 658 D HN 0.466 nan 8.370 nan 0.000 0.553 659 E N 0.122 120.332 120.200 0.017 0.000 2.172 659 E HA -0.273 4.077 4.350 -0.000 0.000 0.213 659 E C 0.756 177.357 176.600 0.001 0.000 1.051 659 E CA 1.877 58.277 56.400 -0.000 0.000 0.860 659 E CB -0.574 29.123 29.700 -0.005 0.000 0.755 659 E HN 0.574 nan 8.360 nan 0.000 0.462 660 N N -0.078 118.630 118.700 0.014 0.000 2.362 660 N HA 0.040 4.780 4.740 -0.000 0.000 0.211 660 N C -0.453 175.076 175.510 0.030 0.000 1.170 660 N CA -0.121 52.937 53.050 0.013 0.000 0.828 660 N CB 0.163 38.656 38.487 0.011 0.000 1.034 660 N HN 0.000 nan 8.380 nan 0.000 0.475 661 M N -0.456 119.175 119.600 0.052 0.000 2.682 661 M HA -0.228 4.252 4.480 -0.000 0.000 0.196 661 M C -1.102 175.328 176.300 0.217 0.000 0.542 661 M CA 0.841 56.203 55.300 0.103 0.000 0.593 661 M CB -2.672 29.915 32.600 -0.022 0.000 2.183 661 M HN 0.175 nan 8.290 nan 0.000 0.663 662 N N 0.121 118.913 118.700 0.153 0.000 2.479 662 N HA 0.375 5.115 4.740 -0.000 0.000 0.285 662 N C -0.040 175.498 175.510 0.046 0.000 1.075 662 N CA -0.120 52.988 53.050 0.097 0.000 0.967 662 N CB 0.918 39.428 38.487 0.039 0.000 1.137 662 N HN 0.050 nan 8.380 nan 0.000 0.472 663 T N 2.634 117.162 114.554 -0.043 0.000 2.853 663 T HA 0.303 4.653 4.350 -0.000 0.000 0.298 663 T C 0.427 175.018 174.700 -0.183 0.000 0.978 663 T CA 0.076 62.029 62.100 -0.245 0.000 1.152 663 T CB -0.581 68.159 68.868 -0.215 0.000 0.914 663 T HN 0.394 nan 8.240 nan 0.000 0.539 664 I N 0.093 120.526 120.570 -0.228 0.000 3.042 664 I HA 0.735 4.905 4.170 -0.000 0.000 0.310 664 I C -0.559 175.443 176.117 -0.192 0.000 1.117 664 I CA -1.693 59.513 61.300 -0.158 0.000 1.003 664 I CB 1.847 39.786 38.000 -0.102 0.000 1.228 664 I HN 0.133 nan 8.210 nan 0.000 0.443 665 R N 2.573 122.967 120.500 -0.178 0.000 2.254 665 R HA 0.524 4.864 4.340 -0.000 0.000 0.318 665 R C -0.335 175.813 176.300 -0.253 0.000 1.031 665 R CA -0.337 55.617 56.100 -0.242 0.000 0.905 665 R CB 0.990 31.134 30.300 -0.259 0.000 1.050 665 R HN 0.940 nan 8.270 nan 0.000 0.456 666 T N -0.565 113.816 114.554 -0.288 0.000 2.906 666 T HA 0.620 4.970 4.350 -0.000 0.000 0.295 666 T C -0.813 173.712 174.700 -0.291 0.000 1.075 666 T CA -0.665 61.316 62.100 -0.199 0.000 1.005 666 T CB 1.337 70.150 68.868 -0.091 0.000 1.136 666 T HN 0.359 nan 8.240 nan 0.000 0.498 667 Y N 0.906 121.185 120.300 -0.035 0.000 2.487 667 Y HA 0.631 5.181 4.550 -0.000 0.000 0.337 667 Y C 0.430 176.519 175.900 0.315 0.000 1.076 667 Y CA -0.553 57.628 58.100 0.136 0.000 1.115 667 Y CB 2.150 40.680 38.460 0.117 0.000 1.235 667 Y HN 0.901 nan 8.280 nan 0.000 0.468 668 Q N 0.504 120.588 119.800 0.473 0.000 2.462 668 Q HA 0.860 5.199 4.340 -0.000 0.000 0.285 668 Q C -2.045 173.848 176.000 -0.178 0.000 1.035 668 Q CA -1.343 54.546 55.803 0.143 0.000 0.799 668 Q CB 2.805 31.572 28.738 0.048 0.000 1.452 668 Q HN 0.458 nan 8.270 nan 0.000 0.404 669 V N -2.513 117.078 119.914 -0.538 0.000 2.891 669 V HA 0.750 4.869 4.120 -0.000 0.000 0.304 669 V C -0.900 174.948 176.094 -0.410 0.000 1.171 669 V CA -0.801 61.110 62.300 -0.647 0.000 0.943 669 V CB 1.466 32.523 31.823 -1.276 0.000 1.037 669 V HN 1.090 nan 8.190 nan 0.000 0.427 670 c N 3.731 122.163 118.600 -0.279 0.000 2.808 670 c HA 0.379 4.948 4.570 -0.000 0.000 0.236 670 c C 0.147 174.108 174.090 -0.216 0.000 1.021 670 c CA -0.218 55.975 56.329 -0.227 0.000 0.966 670 c CB -1.213 41.211 42.510 -0.143 0.000 1.763 670 c HN 1.021 nan 8.230 nan 0.000 0.687 671 N N 1.403 119.966 118.700 -0.228 0.000 2.758 671 N HA 0.096 4.836 4.740 -0.000 0.000 0.293 671 N C 1.498 176.805 175.510 -0.338 0.000 1.273 671 N CA 0.027 52.967 53.050 -0.183 0.000 1.022 671 N CB 0.849 39.286 38.487 -0.083 0.000 1.334 671 N HN 0.676 nan 8.380 nan 0.000 0.519 672 V N -2.741 116.783 119.914 -0.650 0.000 3.330 672 V HA -0.130 3.990 4.120 -0.000 0.000 0.273 672 V C 1.076 176.810 176.094 -0.601 0.000 1.179 672 V CA 1.249 63.178 62.300 -0.619 0.000 1.174 672 V CB -1.151 30.290 31.823 -0.638 0.000 0.794 672 V HN 0.280 nan 8.190 nan 0.000 0.527 673 F N 0.581 120.516 119.950 -0.024 0.000 2.274 673 F HA 0.326 4.853 4.527 -0.000 0.000 0.288 673 F C 1.670 177.463 175.800 -0.012 0.000 1.069 673 F CA 0.466 58.456 58.000 -0.017 0.000 1.343 673 F CB -0.114 38.875 39.000 -0.018 0.000 1.089 673 F HN 0.162 nan 8.300 nan 0.000 0.517 674 E N 0.841 121.119 120.200 0.129 0.000 2.351 674 E HA 0.307 4.657 4.350 -0.000 0.000 0.255 674 E C -0.221 176.396 176.600 0.029 0.000 1.188 674 E CA -0.227 56.219 56.400 0.077 0.000 0.940 674 E CB 1.019 30.760 29.700 0.067 0.000 1.094 674 E HN 0.184 nan 8.360 nan 0.000 0.474 675 S N -0.340 115.378 115.700 0.030 0.000 2.798 675 S HA 0.358 4.828 4.470 -0.000 0.000 0.312 675 S C -0.486 174.133 174.600 0.031 0.000 1.122 675 S CA -0.100 58.115 58.200 0.024 0.000 0.949 675 S CB 1.132 64.347 63.200 0.024 0.000 1.235 675 S HN 1.027 nan 8.310 nan 0.000 0.552 676 S N -0.713 115.009 115.700 0.037 0.000 3.524 676 S HA -0.162 4.308 4.470 -0.000 0.000 0.377 676 S C -0.324 174.315 174.600 0.066 0.000 0.949 676 S CA 0.338 58.568 58.200 0.050 0.000 1.264 676 S CB -2.123 61.103 63.200 0.043 0.000 0.918 676 S HN 0.755 nan 8.310 nan 0.000 0.517 677 Q N 1.269 121.114 119.800 0.075 0.000 2.259 677 Q HA 0.640 4.980 4.340 -0.000 0.000 0.249 677 Q C 0.371 176.465 176.000 0.158 0.000 0.914 677 Q CA -0.139 55.716 55.803 0.088 0.000 0.904 677 Q CB 1.379 30.145 28.738 0.047 0.000 1.213 677 Q HN 0.765 nan 8.270 nan 0.000 0.428 678 N N 2.233 121.042 118.700 0.180 0.000 3.091 678 N HA 0.017 4.756 4.740 -0.000 0.000 0.185 678 N C -1.713 174.013 175.510 0.360 0.000 1.398 678 N CA -0.105 53.114 53.050 0.282 0.000 0.938 678 N CB 0.208 38.884 38.487 0.314 0.000 1.605 678 N HN 0.361 nan 8.380 nan 0.000 0.597 679 N N 0.916 119.772 118.700 0.260 0.000 2.479 679 N HA 0.322 5.062 4.740 -0.000 0.000 0.285 679 N C -0.910 174.892 175.510 0.487 0.000 1.075 679 N CA 0.158 53.423 53.050 0.358 0.000 0.967 679 N CB 0.820 39.416 38.487 0.181 0.000 1.137 679 N HN 0.289 nan 8.380 nan 0.000 0.472 680 W N 1.559 123.012 121.300 0.254 0.000 2.587 680 W HA 0.447 5.107 4.660 -0.000 0.000 0.324 680 W C -0.363 176.154 176.519 -0.003 0.000 1.040 680 W CA -0.675 56.755 57.345 0.142 0.000 1.222 680 W CB 0.913 30.434 29.460 0.100 0.000 1.381 680 W HN 0.224 nan 8.180 nan 0.000 0.483 681 L N 4.973 126.148 121.223 -0.080 0.000 2.305 681 L HA 0.577 4.916 4.340 -0.000 0.000 0.284 681 L C -0.352 176.518 176.870 -0.001 0.000 1.013 681 L CA -1.020 53.655 54.840 -0.275 0.000 0.819 681 L CB 0.923 42.370 42.059 -1.020 0.000 1.227 681 L HN 0.441 nan 8.230 nan 0.000 0.417 682 R N 3.506 124.085 120.500 0.131 0.000 2.494 682 R HA 0.541 4.881 4.340 -0.000 0.000 0.305 682 R C -0.742 175.537 176.300 -0.035 0.000 0.959 682 R CA -0.392 55.776 56.100 0.114 0.000 0.864 682 R CB 1.432 31.913 30.300 0.303 0.000 1.159 682 R HN 0.765 nan 8.270 nan 0.000 0.446 683 T N 3.117 117.521 114.554 -0.250 0.000 2.788 683 T HA 0.192 4.542 4.350 -0.000 0.000 0.287 683 T C 0.130 174.789 174.700 -0.069 0.000 1.007 683 T CA -0.302 61.369 62.100 -0.714 0.000 1.005 683 T CB 0.651 69.134 68.868 -0.641 0.000 1.012 683 T HN 0.368 nan 8.240 nan 0.000 0.530 684 K N 0.338 120.683 120.400 -0.093 0.000 2.090 684 K HA 0.277 4.597 4.320 -0.000 0.000 0.250 684 K C -0.052 176.573 176.600 0.042 0.000 1.004 684 K CA -0.590 55.815 56.287 0.196 0.000 0.919 684 K CB 0.465 33.117 32.500 0.253 0.000 1.045 684 K HN 0.431 nan 8.250 nan 0.000 0.471 685 F N 2.106 121.908 119.950 -0.247 0.000 2.623 685 F HA -0.070 4.457 4.527 -0.000 0.000 0.386 685 F C 0.127 175.656 175.800 -0.453 0.000 1.068 685 F CA 0.630 58.240 58.000 -0.650 0.000 1.265 685 F CB 0.089 38.836 39.000 -0.422 0.000 1.026 685 F HN 0.239 nan 8.300 nan 0.000 0.568 686 I N 6.686 126.580 120.570 -1.128 0.000 2.410 686 I HA 0.279 4.448 4.170 -0.000 0.000 0.286 686 I C -0.075 175.278 176.117 -1.273 0.000 1.009 686 I CA -1.164 59.545 61.300 -0.986 0.000 1.111 686 I CB 1.545 38.934 38.000 -1.018 0.000 1.262 686 I HN 0.439 nan 8.210 nan 0.000 0.443 687 R N 3.707 123.796 120.500 -0.684 0.000 2.679 687 R HA 0.120 4.460 4.340 -0.000 0.000 0.268 687 R C 1.194 177.288 176.300 -0.343 0.000 1.044 687 R CA 0.384 56.210 56.100 -0.455 0.000 1.105 687 R CB 0.345 30.558 30.300 -0.145 0.000 0.989 687 R HN 0.485 nan 8.270 nan 0.000 0.447 688 R N 1.623 121.998 120.500 -0.209 0.000 2.093 688 R HA 0.024 4.364 4.340 -0.000 0.000 0.224 688 R C -0.052 176.217 176.300 -0.053 0.000 1.101 688 R CA 0.798 56.866 56.100 -0.052 0.000 0.979 688 R CB 0.150 30.422 30.300 -0.045 0.000 0.877 688 R HN 0.612 nan 8.270 nan 0.000 0.441 689 R N -1.189 119.283 120.500 -0.047 0.000 3.502 689 R HA -0.200 4.140 4.340 -0.000 0.000 0.266 689 R C 0.607 176.859 176.300 -0.080 0.000 1.077 689 R CA 0.324 56.424 56.100 0.000 0.000 0.718 689 R CB -2.178 28.191 30.300 0.115 0.000 1.120 689 R HN 0.678 nan 8.270 nan 0.000 0.457 690 G N -2.001 106.677 108.800 -0.203 0.000 2.176 690 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.253 690 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.253 690 G C 0.372 174.803 174.900 -0.781 0.000 0.979 690 G CA 0.304 45.184 45.100 -0.366 0.000 0.641 690 G HN 0.900 nan 8.290 nan 0.000 0.530 691 A N -0.944 121.344 122.820 -0.886 0.000 2.386 691 A HA 0.704 5.024 4.320 -0.000 0.000 0.246 691 A C 0.734 177.865 177.584 -0.756 0.000 1.089 691 A CA 1.307 52.633 52.037 -1.186 0.000 0.790 691 A CB 0.333 18.765 19.000 -0.948 0.000 1.042 691 A HN 0.666 nan 8.150 nan 0.000 0.497 692 H N -0.729 118.096 119.070 -0.409 0.000 2.573 692 H HA 0.254 4.810 4.556 -0.000 0.000 0.236 692 H C 0.678 175.802 175.328 -0.340 0.000 0.907 692 H CA 0.008 55.882 56.048 -0.289 0.000 1.058 692 H CB 0.530 30.163 29.762 -0.215 0.000 1.417 692 H HN 0.571 nan 8.280 nan 0.000 0.425 693 R N 1.654 121.987 120.500 -0.278 0.000 2.371 693 R HA 0.300 4.640 4.340 -0.000 0.000 0.312 693 R C -1.528 174.343 176.300 -0.715 0.000 0.980 693 R CA -0.692 55.121 56.100 -0.478 0.000 0.867 693 R CB 0.416 30.497 30.300 -0.366 0.000 1.163 693 R HN -0.003 nan 8.270 nan 0.000 0.492 694 I N 3.954 123.906 120.570 -1.030 0.000 2.519 694 I HA 0.175 4.344 4.170 -0.000 0.000 0.287 694 I C 0.308 175.699 176.117 -1.210 0.000 1.047 694 I CA -0.026 60.618 61.300 -1.093 0.000 1.381 694 I CB 0.839 37.961 38.000 -1.465 0.000 1.417 694 I HN 0.466 nan 8.210 nan 0.000 0.540 695 H N 5.009 123.629 119.070 -0.750 0.000 2.492 695 H HA 0.595 5.151 4.556 -0.000 0.000 0.345 695 H C -1.041 173.924 175.328 -0.605 0.000 1.136 695 H CA -0.650 54.926 56.048 -0.786 0.000 1.202 695 H CB 2.006 30.972 29.762 -1.328 0.000 1.524 695 H HN 0.187 nan 8.280 nan 0.000 0.506 696 V N 3.018 122.850 119.914 -0.137 0.000 2.380 696 V HA 0.097 4.217 4.120 -0.000 0.000 0.286 696 V C 0.180 176.393 176.094 0.198 0.000 1.015 696 V CA -0.730 61.619 62.300 0.082 0.000 0.834 696 V CB 1.814 33.751 31.823 0.190 0.000 1.009 696 V HN 0.706 nan 8.190 nan 0.000 0.428 697 E N 5.148 125.521 120.200 0.288 0.000 2.200 697 E HA 0.605 4.955 4.350 -0.000 0.000 0.283 697 E C -0.990 175.814 176.600 0.339 0.000 1.015 697 E CA -0.534 56.063 56.400 0.328 0.000 0.819 697 E CB 1.104 31.032 29.700 0.381 0.000 1.081 697 E HN 0.623 nan 8.360 nan 0.000 0.397 698 M N 3.672 123.493 119.600 0.367 0.000 2.383 698 M HA 0.356 4.835 4.480 -0.000 0.000 0.325 698 M C -0.818 175.746 176.300 0.440 0.000 1.092 698 M CA -0.849 54.712 55.300 0.435 0.000 0.961 698 M CB 1.956 34.892 32.600 0.559 0.000 1.672 698 M HN 0.097 nan 8.290 nan 0.000 0.438 699 K N 3.653 124.262 120.400 0.349 0.000 2.425 699 K HA 0.685 5.005 4.320 -0.000 0.000 0.259 699 K C -1.634 175.115 176.600 0.250 0.000 0.978 699 K CA -0.119 56.284 56.287 0.194 0.000 0.883 699 K CB 0.758 33.325 32.500 0.112 0.000 1.110 699 K HN 0.512 nan 8.250 nan 0.000 0.436 700 F N -0.548 119.460 119.950 0.096 0.000 2.645 700 F HA 0.716 5.243 4.527 -0.000 0.000 0.310 700 F C -0.697 175.166 175.800 0.105 0.000 1.102 700 F CA -1.123 56.921 58.000 0.072 0.000 0.952 700 F CB 1.432 40.453 39.000 0.034 0.000 1.326 700 F HN 0.278 nan 8.300 nan 0.000 0.456 701 S N 0.850 116.678 115.700 0.213 0.000 2.526 701 S HA 0.863 5.332 4.470 -0.000 0.000 0.293 701 S C -1.577 173.256 174.600 0.389 0.000 1.092 701 S CA -0.731 57.611 58.200 0.236 0.000 0.980 701 S CB 1.652 64.959 63.200 0.177 0.000 1.048 701 S HN 0.789 nan 8.310 nan 0.000 0.483 702 V N 2.938 123.068 119.914 0.360 0.000 2.495 702 V HA 0.537 4.656 4.120 -0.000 0.000 0.298 702 V C 0.106 176.084 176.094 -0.194 0.000 1.031 702 V CA -0.895 61.502 62.300 0.161 0.000 0.871 702 V CB 1.595 33.513 31.823 0.158 0.000 0.988 702 V HN 0.847 nan 8.190 nan 0.000 0.432 703 R N 2.795 123.086 120.500 -0.349 0.000 2.316 703 R HA 0.118 4.458 4.340 -0.000 0.000 0.314 703 R C -0.106 175.946 176.300 -0.412 0.000 1.069 703 R CA -0.277 55.413 56.100 -0.684 0.000 0.959 703 R CB 0.457 30.529 30.300 -0.381 0.000 0.987 703 R HN 0.778 nan 8.270 nan 0.000 0.446 704 D N 3.885 124.021 120.400 -0.441 0.000 2.398 704 D HA -0.042 4.598 4.640 -0.000 0.000 0.250 704 D C 1.187 177.387 176.300 -0.167 0.000 1.287 704 D CA -0.285 53.583 54.000 -0.219 0.000 0.992 704 D CB 0.047 40.749 40.800 -0.164 0.000 1.071 704 D HN 0.531 nan 8.370 nan 0.000 0.514 705 c N 2.099 120.616 118.600 -0.137 0.000 2.388 705 c HA -0.320 4.249 4.570 -0.000 0.000 0.269 705 c C 2.719 176.767 174.090 -0.069 0.000 1.115 705 c CA 1.266 57.532 56.329 -0.105 0.000 1.856 705 c CB -2.078 40.378 42.510 -0.090 0.000 2.188 705 c HN 0.696 nan 8.230 nan 0.000 0.456 706 S N 1.582 117.248 115.700 -0.056 0.000 2.440 706 S HA -0.174 4.296 4.470 -0.000 0.000 0.238 706 S C 1.572 176.155 174.600 -0.028 0.000 1.010 706 S CA 1.833 60.013 58.200 -0.032 0.000 0.972 706 S CB -0.694 62.490 63.200 -0.026 0.000 0.774 706 S HN 0.753 nan 8.310 nan 0.000 0.501 707 S N 1.693 117.362 115.700 -0.052 0.000 2.377 707 S HA 0.248 4.718 4.470 -0.000 0.000 0.223 707 S C 0.834 175.425 174.600 -0.015 0.000 1.030 707 S CA 0.284 58.459 58.200 -0.041 0.000 0.970 707 S CB -0.519 62.629 63.200 -0.088 0.000 0.830 707 S HN 0.538 nan 8.310 nan 0.000 0.473 708 I N 3.347 123.905 120.570 -0.020 0.000 2.742 708 I HA 0.007 4.177 4.170 -0.000 0.000 0.287 708 I C -1.594 174.566 176.117 0.072 0.000 1.186 708 I CA -1.270 60.053 61.300 0.039 0.000 1.417 708 I CB 0.328 38.350 38.000 0.037 0.000 1.377 708 I HN 0.054 nan 8.210 nan 0.000 0.556 709 P HA -0.221 nan 4.420 nan 0.000 0.217 709 P C 0.871 178.216 177.300 0.076 0.000 1.158 709 P CA 1.286 64.421 63.100 0.058 0.000 0.887 709 P CB 0.176 31.899 31.700 0.038 0.000 0.792 710 S N -0.003 115.786 115.700 0.149 0.000 3.812 710 S HA 0.163 4.633 4.470 -0.000 0.000 0.195 710 S C 0.145 174.881 174.600 0.227 0.000 1.460 710 S CA -0.782 57.530 58.200 0.186 0.000 1.052 710 S CB -1.485 61.824 63.200 0.182 0.000 1.385 710 S HN -0.060 nan 8.310 nan 0.000 0.490 711 V N 3.446 123.426 119.914 0.111 0.000 2.484 711 V HA 0.147 4.267 4.120 -0.000 0.000 0.276 711 V C -0.525 175.599 176.094 0.051 0.000 0.976 711 V CA -0.995 61.340 62.300 0.057 0.000 1.141 711 V CB -0.821 31.018 31.823 0.027 0.000 0.975 711 V HN 0.542 nan 8.190 nan 0.000 0.466 712 P HA 0.259 nan 4.420 nan 0.000 0.196 712 P C 0.978 178.278 177.300 -0.001 0.000 1.130 712 P CA 1.718 64.826 63.100 0.014 0.000 0.860 712 P CB 0.225 31.893 31.700 -0.053 0.000 0.705 713 G N -2.168 106.618 108.800 -0.023 0.000 4.142 713 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.200 713 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.200 713 G C 1.114 176.001 174.900 -0.022 0.000 0.811 713 G CA 0.841 45.932 45.100 -0.016 0.000 0.855 713 G HN 0.561 nan 8.290 nan 0.000 0.455 714 S N 0.782 116.462 115.700 -0.033 0.000 2.288 714 S HA 0.146 4.616 4.470 -0.000 0.000 0.191 714 S C 1.641 176.221 174.600 -0.033 0.000 1.028 714 S CA 1.388 59.571 58.200 -0.028 0.000 1.030 714 S CB -0.989 62.194 63.200 -0.029 0.000 0.932 714 S HN 2.194 nan 8.310 nan 0.000 0.463 715 c N 1.452 120.017 118.600 -0.059 0.000 2.026 715 c HA 0.012 4.582 4.570 -0.000 0.000 0.226 715 c C -0.525 173.559 174.090 -0.011 0.000 0.989 715 c CA -0.775 55.516 56.329 -0.064 0.000 3.031 715 c CB -2.845 39.614 42.510 -0.085 0.000 1.759 715 c HN 0.600 nan 8.230 nan 0.000 0.289 716 K N 2.302 122.718 120.400 0.027 0.000 2.297 716 K HA 0.426 4.746 4.320 -0.000 0.000 0.286 716 K C 0.828 177.473 176.600 0.074 0.000 1.053 716 K CA 0.257 56.603 56.287 0.098 0.000 0.940 716 K CB 0.606 33.260 32.500 0.256 0.000 1.019 716 K HN 0.765 nan 8.250 nan 0.000 0.475 717 E N 1.735 121.989 120.200 0.089 0.000 2.338 717 E HA 0.051 4.400 4.350 -0.000 0.000 0.231 717 E C -0.488 176.196 176.600 0.140 0.000 1.231 717 E CA -0.220 56.243 56.400 0.104 0.000 1.490 717 E CB 0.038 29.795 29.700 0.095 0.000 1.360 717 E HN 0.692 nan 8.360 nan 0.000 0.435 718 T N -1.783 112.851 114.554 0.133 0.000 2.868 718 T HA 0.667 5.017 4.350 -0.000 0.000 0.306 718 T C -0.690 174.011 174.700 0.001 0.000 1.224 718 T CA -1.020 61.136 62.100 0.094 0.000 1.012 718 T CB 1.365 70.326 68.868 0.156 0.000 1.221 718 T HN 0.157 nan 8.240 nan 0.000 0.499 719 F N -0.889 118.948 119.950 -0.189 0.000 2.668 719 F HA 0.742 5.269 4.527 -0.000 0.000 0.309 719 F C -1.430 174.271 175.800 -0.165 0.000 1.117 719 F CA -1.278 56.533 58.000 -0.314 0.000 0.951 719 F CB 1.168 40.035 39.000 -0.221 0.000 1.323 719 F HN 0.684 nan 8.300 nan 0.000 0.451 720 N N 1.218 119.876 118.700 -0.071 0.000 2.399 720 N HA 0.590 5.330 4.740 -0.000 0.000 0.295 720 N C -1.893 173.449 175.510 -0.281 0.000 1.048 720 N CA -0.866 52.017 53.050 -0.279 0.000 0.886 720 N CB 2.005 40.284 38.487 -0.346 0.000 1.185 720 N HN 0.653 nan 8.380 nan 0.000 0.487 721 L N 3.669 124.634 121.223 -0.430 0.000 2.287 721 L HA 0.491 4.831 4.340 -0.000 0.000 0.287 721 L C -1.654 174.929 176.870 -0.478 0.000 1.022 721 L CA -0.373 54.242 54.840 -0.375 0.000 0.814 721 L CB -0.148 41.794 42.059 -0.197 0.000 1.217 721 L HN 0.503 nan 8.230 nan 0.000 0.420 722 Y N 4.432 124.547 120.300 -0.308 0.000 2.630 722 Y HA 0.688 5.238 4.550 -0.000 0.000 0.337 722 Y C -0.793 175.141 175.900 0.057 0.000 1.051 722 Y CA -0.477 57.558 58.100 -0.108 0.000 1.121 722 Y CB 1.891 40.300 38.460 -0.085 0.000 1.299 722 Y HN 0.597 nan 8.280 nan 0.000 0.498 723 Y N -0.892 119.587 120.300 0.299 0.000 2.571 723 Y HA 0.694 5.244 4.550 -0.000 0.000 0.341 723 Y C -2.393 173.604 175.900 0.162 0.000 1.076 723 Y CA -1.871 56.304 58.100 0.126 0.000 1.029 723 Y CB 1.483 39.463 38.460 -0.800 0.000 1.308 723 Y HN 0.567 nan 8.280 nan 0.000 0.461 724 Y N 1.840 122.108 120.300 -0.054 0.000 2.421 724 Y HA 0.507 5.057 4.550 -0.000 0.000 0.339 724 Y C -1.003 174.930 175.900 0.056 0.000 0.996 724 Y CA -1.086 56.747 58.100 -0.445 0.000 1.046 724 Y CB 1.986 39.670 38.460 -1.294 0.000 1.226 724 Y HN 0.868 nan 8.280 nan 0.000 0.445 725 E N 3.495 123.327 120.200 -0.613 0.000 2.250 725 E HA 0.853 5.203 4.350 -0.000 0.000 0.269 725 E C -1.175 175.161 176.600 -0.441 0.000 1.018 725 E CA -0.950 55.281 56.400 -0.282 0.000 0.873 725 E CB 1.721 31.341 29.700 -0.133 0.000 1.134 725 E HN 0.717 nan 8.360 nan 0.000 0.403 726 A N 1.319 124.110 122.820 -0.048 0.000 2.590 726 A HA 0.193 4.513 4.320 -0.000 0.000 0.296 726 A C -0.774 176.875 177.584 0.108 0.000 1.050 726 A CA -0.702 51.393 52.037 0.096 0.000 0.697 726 A CB 1.014 20.247 19.000 0.389 0.000 1.277 726 A HN 0.622 nan 8.150 nan 0.000 0.411 727 D N -0.044 120.299 120.400 -0.094 0.000 2.348 727 D HA 0.247 4.887 4.640 -0.000 0.000 0.211 727 D C -0.445 175.211 176.300 -1.074 0.000 0.998 727 D CA 1.653 55.316 54.000 -0.562 0.000 0.873 727 D CB 0.072 40.402 40.800 -0.784 0.000 0.925 727 D HN 0.397 nan 8.370 nan 0.000 0.524 728 F N -0.497 119.441 119.950 -0.020 0.000 2.668 728 F HA 0.153 4.680 4.527 -0.000 0.000 0.309 728 F C 1.041 176.544 175.800 -0.495 0.000 1.117 728 F CA -1.179 56.634 58.000 -0.311 0.000 0.951 728 F CB 1.128 40.026 39.000 -0.170 0.000 1.323 728 F HN -0.411 nan 8.300 nan 0.000 0.451 729 D N 1.028 121.028 120.400 -0.667 0.000 2.242 729 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 729 D C 1.986 178.369 176.300 0.139 0.000 1.005 729 D CA 3.313 57.083 54.000 -0.383 0.000 0.856 729 D CB -0.100 40.562 40.800 -0.230 0.000 1.001 729 D HN 0.730 nan 8.370 nan 0.000 0.452 730 L N -2.727 118.547 121.223 0.085 0.000 4.769 730 L HA -0.257 4.083 4.340 -0.000 0.000 0.446 730 L C 0.287 177.256 176.870 0.165 0.000 1.100 730 L CA 1.538 56.436 54.840 0.096 0.000 0.941 730 L CB -2.891 39.212 42.059 0.074 0.000 1.821 730 L HN 0.076 nan 8.230 nan 0.000 0.948 731 A N 0.704 123.661 122.820 0.228 0.000 2.376 731 A HA 0.585 4.905 4.320 -0.000 0.000 0.298 731 A C 1.128 178.773 177.584 0.101 0.000 1.271 731 A CA 0.274 52.375 52.037 0.107 0.000 0.926 731 A CB -0.365 18.508 19.000 -0.213 0.000 1.141 731 A HN 0.698 nan 8.150 nan 0.000 0.539 732 T N 0.085 114.710 114.554 0.117 0.000 2.914 732 T HA 0.293 4.643 4.350 -0.000 0.000 0.313 732 T C 0.798 175.584 174.700 0.143 0.000 1.137 732 T CA 0.148 62.321 62.100 0.121 0.000 0.946 732 T CB 0.310 69.247 68.868 0.116 0.000 1.558 732 T HN 0.604 nan 8.240 nan 0.000 0.565 733 K N -0.279 120.234 120.400 0.187 0.000 2.469 733 K HA 0.249 4.568 4.320 -0.000 0.000 0.201 733 K C 0.908 177.730 176.600 0.371 0.000 1.028 733 K CA 0.090 56.557 56.287 0.300 0.000 1.170 733 K CB -0.209 32.434 32.500 0.239 0.000 0.874 733 K HN 0.745 nan 8.250 nan 0.000 0.507 734 T N -4.200 110.489 114.554 0.225 0.000 3.200 734 T HA 0.017 4.367 4.350 -0.000 0.000 0.259 734 T C 1.069 175.753 174.700 -0.026 0.000 0.855 734 T CA -0.453 61.754 62.100 0.178 0.000 0.865 734 T CB -0.612 68.350 68.868 0.157 0.000 1.270 734 T HN 0.126 nan 8.240 nan 0.000 0.563 735 F N 4.430 124.285 119.950 -0.159 0.000 2.031 735 F HA 0.290 4.817 4.527 -0.000 0.000 0.295 735 F C -1.958 173.561 175.800 -0.467 0.000 1.133 735 F CA 0.077 57.927 58.000 -0.251 0.000 1.188 735 F CB -1.214 37.669 39.000 -0.195 0.000 0.974 735 F HN 0.019 nan 8.300 nan 0.000 0.473 736 P HA -0.010 nan 4.420 nan 0.000 0.252 736 P C -0.965 175.532 177.300 -1.339 0.000 1.635 736 P CA 0.095 62.184 63.100 -1.685 0.000 1.206 736 P CB -0.767 30.071 31.700 -1.437 0.000 1.911 737 N N 1.219 119.257 118.700 -1.103 0.000 1.990 737 N HA -0.171 4.569 4.740 -0.000 0.000 0.291 737 N C -0.319 174.672 175.510 -0.864 0.000 1.249 737 N CA 0.768 53.352 53.050 -0.776 0.000 0.808 737 N CB 0.193 38.370 38.487 -0.516 0.000 1.040 737 N HN 0.353 nan 8.380 nan 0.000 0.484 738 W N 3.638 124.501 121.300 -0.728 0.000 2.666 738 W HA 0.293 4.953 4.660 -0.000 0.000 0.445 738 W C 0.047 175.807 176.519 -1.265 0.000 0.693 738 W CA -0.311 56.227 57.345 -1.345 0.000 2.192 738 W CB -0.433 28.072 29.460 -1.593 0.000 1.086 738 W HN 0.202 nan 8.180 nan 0.000 0.747 739 M N -0.409 118.820 119.600 -0.618 0.000 2.727 739 M HA 0.180 4.660 4.480 -0.000 0.000 0.300 739 M C 1.391 177.647 176.300 -0.074 0.000 1.246 739 M CA -0.717 54.440 55.300 -0.238 0.000 0.835 739 M CB 2.356 34.879 32.600 -0.129 0.000 1.755 739 M HN 0.038 nan 8.290 nan 0.000 0.473 740 E N 0.761 121.001 120.200 0.067 0.000 2.358 740 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 740 E C 1.117 177.776 176.600 0.099 0.000 1.010 740 E CA 0.995 57.461 56.400 0.109 0.000 0.856 740 E CB 0.187 30.043 29.700 0.260 0.000 0.795 740 E HN 0.738 nan 8.360 nan 0.000 0.504 741 N N 0.515 119.232 118.700 0.029 0.000 2.022 741 N HA -0.099 4.641 4.740 -0.000 0.000 0.194 741 N C -0.733 174.749 175.510 -0.047 0.000 1.057 741 N CA 1.426 54.474 53.050 -0.003 0.000 0.849 741 N CB -0.438 38.031 38.487 -0.030 0.000 1.044 741 N HN 0.103 nan 8.380 nan 0.000 0.424 742 P HA -0.142 nan 4.420 nan 0.000 0.217 742 P C -0.539 176.607 177.300 -0.256 0.000 1.148 742 P CA 1.201 64.155 63.100 -0.243 0.000 0.828 742 P CB -0.249 31.161 31.700 -0.482 0.000 0.783 743 W N 1.220 122.377 121.300 -0.239 0.000 2.342 743 W HA 0.336 4.996 4.660 -0.000 0.000 0.310 743 W C 0.152 176.601 176.519 -0.117 0.000 1.128 743 W CA -0.522 56.707 57.345 -0.193 0.000 1.322 743 W CB 0.628 29.933 29.460 -0.258 0.000 1.251 743 W HN -0.282 nan 8.180 nan 0.000 0.439 744 V N 6.138 125.963 119.914 -0.149 0.000 2.470 744 V HA 0.158 4.277 4.120 -0.000 0.000 0.276 744 V C 0.526 176.609 176.094 -0.018 0.000 1.040 744 V CA -0.803 61.390 62.300 -0.179 0.000 1.008 744 V CB 0.395 31.952 31.823 -0.444 0.000 0.990 744 V HN 0.502 nan 8.190 nan 0.000 0.477 745 K N 4.736 125.232 120.400 0.160 0.000 2.448 745 K HA 0.177 4.497 4.320 -0.000 0.000 0.278 745 K C 0.486 177.072 176.600 -0.024 0.000 1.009 745 K CA 0.012 56.289 56.287 -0.017 0.000 0.995 745 K CB 1.428 33.868 32.500 -0.100 0.000 0.917 745 K HN 0.680 nan 8.250 nan 0.000 0.481 746 V N 2.546 122.396 119.914 -0.107 0.000 2.391 746 V HA 0.039 4.159 4.120 -0.000 0.000 0.237 746 V C 0.586 176.641 176.094 -0.065 0.000 1.046 746 V CA 1.090 63.383 62.300 -0.012 0.000 1.053 746 V CB -0.157 31.657 31.823 -0.015 0.000 0.704 746 V HN 0.996 nan 8.190 nan 0.000 0.475 747 D N -2.277 118.024 120.400 -0.165 0.000 2.742 747 D HA 0.143 4.783 4.640 -0.000 0.000 0.262 747 D C -1.412 174.739 176.300 -0.248 0.000 1.240 747 D CA -0.263 53.643 54.000 -0.156 0.000 0.752 747 D CB 1.978 42.722 40.800 -0.093 0.000 1.290 747 D HN 0.115 nan 8.370 nan 0.000 0.420 748 T N 1.883 116.311 114.554 -0.210 0.000 2.733 748 T HA 0.474 4.824 4.350 -0.000 0.000 0.294 748 T C 0.223 174.742 174.700 -0.302 0.000 0.956 748 T CA -0.337 61.614 62.100 -0.248 0.000 0.987 748 T CB 0.178 68.971 68.868 -0.125 0.000 0.920 748 T HN 0.140 nan 8.240 nan 0.000 0.470 749 I N 3.462 123.680 120.570 -0.586 0.000 2.395 749 I HA 0.544 4.714 4.170 -0.000 0.000 0.289 749 I C 0.585 176.403 176.117 -0.498 0.000 1.023 749 I CA -0.264 60.661 61.300 -0.625 0.000 1.350 749 I CB 0.879 38.255 38.000 -1.040 0.000 1.409 749 I HN 0.692 nan 8.210 nan 0.000 0.507 750 A N 4.708 127.451 122.820 -0.129 0.000 2.330 750 A HA 0.939 5.258 4.320 -0.000 0.000 0.329 750 A C -0.501 177.247 177.584 0.273 0.000 1.135 750 A CA -0.687 51.380 52.037 0.049 0.000 0.817 750 A CB 1.153 20.184 19.000 0.052 0.000 1.269 750 A HN 0.782 nan 8.150 nan 0.000 0.469 751 A N 0.254 123.270 122.820 0.326 0.000 2.301 751 A HA 0.501 4.821 4.320 -0.000 0.000 0.298 751 A C 0.367 178.074 177.584 0.205 0.000 1.185 751 A CA -0.056 52.224 52.037 0.406 0.000 0.830 751 A CB 0.413 19.656 19.000 0.406 0.000 1.112 751 A HN 0.866 nan 8.150 nan 0.000 0.508 752 D N 0.724 121.212 120.400 0.146 0.000 2.162 752 D HA 0.080 4.720 4.640 -0.000 0.000 0.205 752 D C 0.053 176.395 176.300 0.069 0.000 0.964 752 D CA 1.380 55.431 54.000 0.086 0.000 0.847 752 D CB 0.322 41.157 40.800 0.058 0.000 0.988 752 D HN 0.642 nan 8.370 nan 0.000 0.480 753 E N -0.943 119.295 120.200 0.063 0.000 2.312 753 E HA 0.553 4.903 4.350 -0.000 0.000 0.267 753 E C -0.854 175.804 176.600 0.097 0.000 0.894 753 E CA -0.813 55.627 56.400 0.066 0.000 0.773 753 E CB 2.161 31.893 29.700 0.054 0.000 1.241 753 E HN 0.042 nan 8.360 nan 0.000 0.432 754 S N 0.323 116.076 115.700 0.088 0.000 2.671 754 S HA 0.870 5.340 4.470 -0.000 0.000 0.299 754 S C -0.892 173.770 174.600 0.102 0.000 1.116 754 S CA -0.936 57.301 58.200 0.061 0.000 0.912 754 S CB 0.817 63.998 63.200 -0.031 0.000 1.130 754 S HN 0.482 nan 8.310 nan 0.000 0.501 755 F N -1.667 118.291 119.950 0.014 0.000 2.650 755 F HA 0.884 5.411 4.527 -0.000 0.000 0.320 755 F C 0.424 176.230 175.800 0.009 0.000 1.091 755 F CA -0.967 57.038 58.000 0.008 0.000 0.962 755 F CB 1.333 40.335 39.000 0.004 0.000 1.363 755 F HN 0.467 nan 8.300 nan 0.000 0.482 756 S N -1.139 114.656 115.700 0.158 0.000 2.830 756 S HA 0.172 4.642 4.470 -0.000 0.000 0.249 756 S C -0.286 174.447 174.600 0.222 0.000 1.084 756 S CA 0.089 58.328 58.200 0.065 0.000 0.852 756 S CB 0.106 63.327 63.200 0.035 0.000 0.802 756 S HN 0.613 nan 8.310 nan 0.000 0.481 757 Q N 1.888 121.849 119.800 0.268 0.000 2.372 757 Q HA 0.457 4.797 4.340 -0.000 0.000 0.259 757 Q C -1.013 175.082 176.000 0.160 0.000 0.993 757 Q CA -0.180 55.736 55.803 0.189 0.000 0.854 757 Q CB 1.437 30.231 28.738 0.093 0.000 1.231 757 Q HN 0.058 nan 8.270 nan 0.000 0.462 758 V N 3.405 123.396 119.914 0.127 0.000 2.434 758 V HA -0.032 4.088 4.120 -0.000 0.000 0.281 758 V C 0.114 176.165 176.094 -0.071 0.000 1.005 758 V CA 0.585 62.851 62.300 -0.056 0.000 1.089 758 V CB 0.052 31.872 31.823 -0.004 0.000 0.978 758 V HN 0.711 nan 8.190 nan 0.000 0.474 759 D N 6.105 126.429 120.400 -0.126 0.000 2.438 759 D HA 0.255 4.895 4.640 -0.000 0.000 0.257 759 D C 0.033 176.263 176.300 -0.116 0.000 1.148 759 D CA -0.510 53.434 54.000 -0.092 0.000 0.902 759 D CB 0.950 41.713 40.800 -0.062 0.000 1.062 759 D HN 0.392 nan 8.370 nan 0.000 0.518 760 L N 2.201 123.349 121.223 -0.125 0.000 2.593 760 L HA 0.046 4.386 4.340 -0.000 0.000 0.287 760 L C 1.973 178.768 176.870 -0.124 0.000 1.243 760 L CA 1.014 55.763 54.840 -0.151 0.000 0.890 760 L CB 0.307 42.231 42.059 -0.226 0.000 1.134 760 L HN 0.731 nan 8.230 nan 0.000 0.502 761 G N 1.994 110.729 108.800 -0.108 0.000 2.382 761 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.259 761 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.259 761 G C 0.622 175.482 174.900 -0.066 0.000 1.009 761 G CA 0.315 45.368 45.100 -0.079 0.000 0.625 761 G HN 1.045 nan 8.290 nan 0.000 0.541 762 G N -1.548 107.208 108.800 -0.072 0.000 2.543 762 G HA2 0.548 4.508 3.960 -0.000 0.000 0.267 762 G HA3 0.548 4.508 3.960 -0.000 0.000 0.267 762 G C 0.578 175.441 174.900 -0.061 0.000 1.406 762 G CA -0.108 44.957 45.100 -0.058 0.000 1.048 762 G HN 0.887 nan 8.290 nan 0.000 0.548 763 R N -1.377 119.096 120.500 -0.045 0.000 3.013 763 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 763 R C 1.522 177.793 176.300 -0.048 0.000 0.854 763 R CA 0.150 56.227 56.100 -0.039 0.000 0.580 763 R CB -1.512 28.763 30.300 -0.041 0.000 1.030 763 R HN 0.236 nan 8.270 nan 0.000 0.489 764 V N -0.209 119.681 119.914 -0.040 0.000 2.469 764 V HA -0.295 3.824 4.120 -0.000 0.000 0.251 764 V C 2.292 178.365 176.094 -0.036 0.000 1.064 764 V CA 1.894 64.170 62.300 -0.040 0.000 1.066 764 V CB -0.282 31.523 31.823 -0.030 0.000 0.667 764 V HN 0.468 nan 8.190 nan 0.000 0.461 765 M N -0.493 119.092 119.600 -0.025 0.000 2.686 765 M HA 0.025 4.505 4.480 -0.000 0.000 0.246 765 M C 1.468 177.758 176.300 -0.017 0.000 1.096 765 M CA 0.979 56.268 55.300 -0.018 0.000 1.076 765 M CB -0.747 31.849 32.600 -0.007 0.000 1.504 765 M HN 0.291 nan 8.290 nan 0.000 0.524 766 K N 0.344 120.732 120.400 -0.020 0.000 2.367 766 K HA 0.306 4.625 4.320 -0.000 0.000 0.194 766 K C 0.645 177.228 176.600 -0.027 0.000 1.027 766 K CA 0.052 56.342 56.287 0.005 0.000 1.075 766 K CB 0.755 33.278 32.500 0.038 0.000 0.845 766 K HN 0.350 nan 8.250 nan 0.000 0.529 767 I N 2.675 123.199 120.570 -0.077 0.000 2.304 767 I HA 0.088 4.258 4.170 -0.000 0.000 0.291 767 I C -1.110 174.883 176.117 -0.207 0.000 1.018 767 I CA -0.601 60.620 61.300 -0.131 0.000 1.260 767 I CB 0.413 38.349 38.000 -0.106 0.000 1.390 767 I HN -0.009 nan 8.210 nan 0.000 0.475 768 N N 4.690 123.135 118.700 -0.425 0.000 2.530 768 N HA 0.323 5.063 4.740 -0.000 0.000 0.273 768 N C -1.089 174.122 175.510 -0.498 0.000 1.173 768 N CA -0.074 52.635 53.050 -0.568 0.000 0.967 768 N CB 1.045 38.907 38.487 -1.041 0.000 1.109 768 N HN 0.474 nan 8.380 nan 0.000 0.453 769 T N 1.032 115.490 114.554 -0.160 0.000 2.949 769 T HA 0.393 4.743 4.350 -0.000 0.000 0.300 769 T C -0.891 173.903 174.700 0.158 0.000 0.988 769 T CA -0.460 61.665 62.100 0.042 0.000 0.993 769 T CB 1.089 69.981 68.868 0.040 0.000 0.984 769 T HN 0.329 nan 8.240 nan 0.000 0.442 770 E N 1.700 122.087 120.200 0.312 0.000 2.272 770 E HA 0.683 5.032 4.350 -0.000 0.000 0.269 770 E C -1.319 175.434 176.600 0.255 0.000 0.877 770 E CA -0.588 55.981 56.400 0.283 0.000 0.755 770 E CB 1.872 31.791 29.700 0.365 0.000 1.192 770 E HN 0.359 nan 8.360 nan 0.000 0.422 771 V N 4.501 124.526 119.914 0.186 0.000 2.487 771 V HA 0.658 4.778 4.120 -0.000 0.000 0.298 771 V C -0.319 175.852 176.094 0.129 0.000 1.028 771 V CA -0.895 61.509 62.300 0.173 0.000 0.860 771 V CB 1.462 33.388 31.823 0.172 0.000 0.991 771 V HN 0.500 nan 8.190 nan 0.000 0.427 772 R N 2.314 122.884 120.500 0.117 0.000 2.912 772 R HA 0.869 5.209 4.340 -0.000 0.000 0.262 772 R C -0.578 175.749 176.300 0.044 0.000 1.057 772 R CA -0.809 55.338 56.100 0.079 0.000 0.981 772 R CB 2.101 32.439 30.300 0.063 0.000 1.201 772 R HN 0.861 nan 8.270 nan 0.000 0.484 773 S N -0.332 115.361 115.700 -0.012 0.000 2.556 773 S HA 0.798 5.267 4.470 -0.000 0.000 0.271 773 S C -0.840 173.662 174.600 -0.164 0.000 1.135 773 S CA -0.953 57.108 58.200 -0.231 0.000 0.858 773 S CB 1.380 64.392 63.200 -0.313 0.000 1.114 773 S HN 0.443 nan 8.310 nan 0.000 0.468 774 F N -0.175 119.548 119.950 -0.379 0.000 2.563 774 F HA 0.911 5.438 4.527 -0.000 0.000 0.316 774 F C 0.772 176.347 175.800 -0.375 0.000 1.076 774 F CA -0.788 56.990 58.000 -0.371 0.000 0.921 774 F CB 0.324 38.982 39.000 -0.570 0.000 1.209 774 F HN 0.975 nan 8.300 nan 0.000 0.462 775 G N 1.373 110.154 108.800 -0.032 0.000 3.515 775 G HA2 0.120 4.080 3.960 -0.000 0.000 0.293 775 G HA3 0.120 4.080 3.960 -0.000 0.000 0.293 775 G C -2.496 172.326 174.900 -0.130 0.000 1.296 775 G CA -0.869 44.196 45.100 -0.059 0.000 0.980 775 G HN 0.724 nan 8.290 nan 0.000 0.661 776 P HA 0.141 nan 4.420 nan 0.000 0.264 776 P C -0.260 177.001 177.300 -0.064 0.000 1.193 776 P CA -0.034 63.005 63.100 -0.101 0.000 0.763 776 P CB 0.922 32.567 31.700 -0.092 0.000 0.810 777 V N 3.381 123.242 119.914 -0.088 0.000 2.532 777 V HA 0.227 4.347 4.120 -0.000 0.000 0.295 777 V C 1.455 177.552 176.094 0.006 0.000 1.041 777 V CA 0.271 62.548 62.300 -0.038 0.000 0.926 777 V CB 1.312 33.078 31.823 -0.095 0.000 0.992 777 V HN 0.753 nan 8.190 nan 0.000 0.457 778 S N 2.891 118.600 115.700 0.016 0.000 2.663 778 S HA 0.248 4.718 4.470 -0.000 0.000 0.247 778 S C 0.724 175.321 174.600 -0.005 0.000 1.074 778 S CA -0.592 57.615 58.200 0.011 0.000 0.955 778 S CB 0.246 63.445 63.200 -0.003 0.000 0.901 778 S HN 0.645 nan 8.310 nan 0.000 0.505 779 R N 1.957 122.450 120.500 -0.011 0.000 2.652 779 R HA 0.389 4.729 4.340 -0.000 0.000 0.272 779 R C 0.490 176.762 176.300 -0.047 0.000 1.162 779 R CA -0.442 55.634 56.100 -0.040 0.000 1.199 779 R CB -0.022 30.249 30.300 -0.049 0.000 1.166 779 R HN 0.149 nan 8.270 nan 0.000 0.597 780 N N -0.335 118.317 118.700 -0.079 0.000 2.272 780 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 780 N C 0.830 176.276 175.510 -0.108 0.000 1.014 780 N CA 1.530 54.541 53.050 -0.065 0.000 0.870 780 N CB 0.069 38.505 38.487 -0.084 0.000 0.975 780 N HN 0.682 nan 8.380 nan 0.000 0.433 781 G N -0.854 107.836 108.800 -0.183 0.000 2.731 781 G HA2 0.552 4.512 3.960 -0.000 0.000 0.309 781 G HA3 0.552 4.512 3.960 -0.000 0.000 0.309 781 G C -1.742 172.877 174.900 -0.468 0.000 1.273 781 G CA -0.596 44.062 45.100 -0.738 0.000 0.798 781 G HN 0.143 nan 8.290 nan 0.000 0.509 782 F N -2.588 116.913 119.950 -0.748 0.000 2.770 782 F HA 0.776 5.303 4.527 -0.000 0.000 0.313 782 F C -2.252 173.350 175.800 -0.330 0.000 1.154 782 F CA -2.074 55.741 58.000 -0.309 0.000 0.923 782 F CB 0.744 39.715 39.000 -0.049 0.000 1.301 782 F HN 0.551 nan 8.300 nan 0.000 0.449 783 Y N 1.180 121.669 120.300 0.315 0.000 2.598 783 Y HA 0.842 5.391 4.550 -0.000 0.000 0.340 783 Y C -0.465 175.715 175.900 0.467 0.000 1.038 783 Y CA -1.227 57.055 58.100 0.304 0.000 1.100 783 Y CB 1.936 40.606 38.460 0.351 0.000 1.281 783 Y HN 0.601 nan 8.280 nan 0.000 0.488 784 L N 1.263 122.752 121.223 0.444 0.000 2.323 784 L HA 0.960 5.300 4.340 -0.000 0.000 0.265 784 L C -0.866 175.944 176.870 -0.100 0.000 1.012 784 L CA -1.284 53.638 54.840 0.138 0.000 0.820 784 L CB 2.150 44.150 42.059 -0.098 0.000 1.334 784 L HN 0.738 nan 8.230 nan 0.000 0.427 785 A N 1.508 124.046 122.820 -0.470 0.000 2.459 785 A HA 0.787 5.107 4.320 -0.000 0.000 0.296 785 A C -1.591 175.589 177.584 -0.673 0.000 1.039 785 A CA -0.342 51.347 52.037 -0.580 0.000 0.698 785 A CB 1.014 19.394 19.000 -1.032 0.000 1.261 785 A HN 0.431 nan 8.150 nan 0.000 0.405 786 F N 1.266 121.037 119.950 -0.299 0.000 2.426 786 F HA 0.550 5.076 4.527 -0.000 0.000 0.348 786 F C 0.540 176.184 175.800 -0.260 0.000 1.124 786 F CA -0.274 57.586 58.000 -0.234 0.000 1.008 786 F CB 2.045 40.839 39.000 -0.343 0.000 1.139 786 F HN 0.661 nan 8.300 nan 0.000 0.452 787 Q N 4.099 123.832 119.800 -0.112 0.000 2.325 787 Q HA 0.212 4.552 4.340 -0.000 0.000 0.262 787 Q C -1.381 174.580 176.000 -0.065 0.000 0.968 787 Q CA -0.636 54.980 55.803 -0.311 0.000 0.877 787 Q CB 1.467 29.773 28.738 -0.721 0.000 1.253 787 Q HN 0.745 nan 8.270 nan 0.000 0.448 788 D N 3.733 124.149 120.400 0.027 0.000 2.198 788 D HA 0.170 4.810 4.640 -0.000 0.000 0.247 788 D C -1.353 174.830 176.300 -0.195 0.000 1.010 788 D CA -0.483 53.380 54.000 -0.229 0.000 0.880 788 D CB 0.926 41.558 40.800 -0.280 0.000 1.209 788 D HN 0.655 nan 8.370 nan 0.000 0.451 789 Y N 0.066 120.373 120.300 0.012 0.000 2.497 789 Y HA 0.506 5.055 4.550 -0.000 0.000 0.333 789 Y C 0.259 176.147 175.900 -0.021 0.000 1.046 789 Y CA -1.358 56.749 58.100 0.011 0.000 1.160 789 Y CB 0.405 38.884 38.460 0.031 0.000 1.123 789 Y HN 0.563 nan 8.280 nan 0.000 0.638 790 G N 0.061 108.880 108.800 0.032 0.000 2.734 790 G HA2 0.369 4.328 3.960 -0.000 0.000 0.277 790 G HA3 0.369 4.328 3.960 -0.000 0.000 0.277 790 G C -0.106 174.757 174.900 -0.062 0.000 1.099 790 G CA -0.191 44.902 45.100 -0.012 0.000 1.218 790 G HN 1.538 nan 8.290 nan 0.000 0.554 791 G N -1.626 107.077 108.800 -0.161 0.000 2.660 791 G HA2 0.642 4.601 3.960 -0.000 0.000 0.290 791 G HA3 0.642 4.601 3.960 -0.000 0.000 0.290 791 G C -0.732 174.034 174.900 -0.224 0.000 1.432 791 G CA 0.183 45.183 45.100 -0.166 0.000 0.807 791 G HN 1.457 nan 8.290 nan 0.000 0.485 792 c N 2.227 120.717 118.600 -0.182 0.000 2.409 792 c HA 0.786 5.356 4.570 -0.000 0.000 0.297 792 c C 0.234 174.253 174.090 -0.119 0.000 1.083 792 c CA -0.662 55.558 56.329 -0.181 0.000 1.515 792 c CB -1.806 40.599 42.510 -0.174 0.000 1.869 792 c HN 0.765 nan 8.230 nan 0.000 0.413 793 M N 2.674 122.183 119.600 -0.152 0.000 2.745 793 M HA 0.763 5.243 4.480 -0.000 0.000 0.290 793 M C -0.886 175.403 176.300 -0.019 0.000 1.262 793 M CA -0.304 54.973 55.300 -0.038 0.000 0.795 793 M CB 2.004 34.568 32.600 -0.059 0.000 1.758 793 M HN 0.306 nan 8.290 nan 0.000 0.461 794 S N 1.169 116.934 115.700 0.109 0.000 2.720 794 S HA 0.471 4.940 4.470 -0.000 0.000 0.278 794 S C -1.515 173.199 174.600 0.190 0.000 1.172 794 S CA -0.720 57.568 58.200 0.146 0.000 1.019 794 S CB 1.337 64.616 63.200 0.131 0.000 1.049 794 S HN 0.706 nan 8.310 nan 0.000 0.483 795 L N 6.884 128.240 121.223 0.222 0.000 2.342 795 L HA 0.394 4.734 4.340 -0.000 0.000 0.285 795 L C 0.831 177.754 176.870 0.089 0.000 1.095 795 L CA 0.436 55.334 54.840 0.098 0.000 0.843 795 L CB 0.026 42.038 42.059 -0.079 0.000 1.201 795 L HN 0.837 nan 8.230 nan 0.000 0.445 796 I N 3.238 123.868 120.570 0.101 0.000 2.585 796 I HA 0.061 4.231 4.170 -0.000 0.000 0.254 796 I C 0.795 176.937 176.117 0.042 0.000 1.129 796 I CA 0.392 61.723 61.300 0.052 0.000 1.455 796 I CB 0.225 38.252 38.000 0.046 0.000 1.111 796 I HN 0.684 nan 8.210 nan 0.000 0.433 797 A N 0.131 123.003 122.820 0.086 0.000 2.566 797 A HA 0.696 5.016 4.320 -0.000 0.000 0.297 797 A C -1.200 176.488 177.584 0.173 0.000 1.059 797 A CA -0.380 51.721 52.037 0.107 0.000 0.691 797 A CB 1.441 20.500 19.000 0.098 0.000 1.282 797 A HN -0.151 nan 8.150 nan 0.000 0.401 798 V N 1.153 121.204 119.914 0.228 0.000 2.914 798 V HA 0.855 4.975 4.120 -0.000 0.000 0.314 798 V C -0.093 176.194 176.094 0.321 0.000 1.084 798 V CA -0.691 61.800 62.300 0.319 0.000 0.963 798 V CB 2.156 34.247 31.823 0.447 0.000 1.025 798 V HN 1.015 nan 8.190 nan 0.000 0.432 799 R N 1.979 122.683 120.500 0.339 0.000 2.518 799 R HA 0.648 4.988 4.340 -0.000 0.000 0.287 799 R C -2.214 174.315 176.300 0.381 0.000 1.135 799 R CA -0.308 55.994 56.100 0.337 0.000 0.967 799 R CB 2.010 32.492 30.300 0.304 0.000 1.212 799 R HN 0.551 nan 8.270 nan 0.000 0.422 800 V N 6.248 126.365 119.914 0.337 0.000 2.427 800 V HA 0.682 4.802 4.120 -0.000 0.000 0.286 800 V C -0.362 175.923 176.094 0.319 0.000 1.034 800 V CA -0.266 62.195 62.300 0.268 0.000 0.893 800 V CB 0.894 32.898 31.823 0.300 0.000 0.982 800 V HN 0.695 nan 8.190 nan 0.000 0.452 801 F N 4.101 124.147 119.950 0.161 0.000 2.877 801 F HA 0.864 5.391 4.527 -0.000 0.000 0.319 801 F C -1.406 174.519 175.800 0.207 0.000 1.174 801 F CA -1.613 56.448 58.000 0.102 0.000 0.903 801 F CB 1.473 40.485 39.000 0.020 0.000 1.357 801 F HN 0.518 nan 8.300 nan 0.000 0.472 802 Y N -1.237 119.303 120.300 0.400 0.000 2.655 802 Y HA 0.773 5.323 4.550 -0.000 0.000 0.336 802 Y C -1.293 174.825 175.900 0.363 0.000 1.154 802 Y CA -1.897 56.374 58.100 0.285 0.000 1.055 802 Y CB 1.049 39.522 38.460 0.021 0.000 1.295 802 Y HN 0.675 nan 8.280 nan 0.000 0.465 803 R N 1.980 122.819 120.500 0.564 0.000 2.234 803 R HA 0.213 4.552 4.340 -0.000 0.000 0.324 803 R C 0.501 177.039 176.300 0.397 0.000 1.054 803 R CA -0.644 55.665 56.100 0.347 0.000 0.912 803 R CB 1.628 32.093 30.300 0.275 0.000 1.030 803 R HN 0.857 nan 8.270 nan 0.000 0.455 804 K N 1.474 122.013 120.400 0.233 0.000 2.020 804 K HA -0.088 4.232 4.320 -0.000 0.000 0.212 804 K C 0.127 176.842 176.600 0.192 0.000 1.050 804 K CA 1.584 58.021 56.287 0.249 0.000 0.929 804 K CB 0.131 32.693 32.500 0.103 0.000 0.714 804 K HN 0.581 nan 8.250 nan 0.000 0.443 805 C N 1.127 120.505 119.300 0.129 0.000 2.563 805 C HA 0.495 4.954 4.460 -0.000 0.000 0.314 805 C C -2.174 172.868 174.990 0.088 0.000 1.199 805 C CA -1.708 57.366 59.018 0.094 0.000 1.564 805 C CB 1.280 29.059 27.740 0.065 0.000 2.173 805 C HN 0.515 nan 8.230 nan 0.000 0.485 806 P HA 0.126 nan 4.420 nan 0.000 0.272 806 P C -0.334 176.996 177.300 0.050 0.000 1.248 806 P CA -0.183 62.956 63.100 0.064 0.000 0.799 806 P CB 0.737 32.466 31.700 0.048 0.000 0.997 807 R N 0.000 120.526 120.500 0.043 0.000 2.786 807 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 807 R CA 0.000 56.119 56.100 0.032 0.000 0.921 807 R CB 0.000 30.318 30.300 0.030 0.000 0.687 807 R HN 0.000 nan 8.270 nan 0.000 0.535