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 2hel_1_A DATA FIRST_RESID 613 DATA SEQUENCE AKEIDASCIK IEKVIGVGEF GEVCSGRLKV XXXXEICVAI KTLKXXYTDK DATA SEQUENCE QRRDFLSEAS IMGQFDHPNI IHLEGVVTKC KPVMIITEYM ENGSLDAFLR DATA SEQUENCE KNDGRFTVIQ LVGMLRGIGS GMKYLSDMSA VHRDLAARNI LVNSNLVCKV DATA SEQUENCE SDFGMSRVXX XXXXXXXXXX XXKIPIRWTA PEAIAYRKFT SASDVWSYGI DATA SEQUENCE VMWEVMSYGE RPYWDMSNQD VIKAIEEGYR LPPPMDCPIA LHQLMLDCWQ DATA SEQUENCE KERSDRPKFG QIVNMLDKLI RNPNSL 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 613 A HA 0.000 nan 4.320 nan 0.000 0.244 613 A C 0.000 177.531 177.584 -0.089 0.000 1.274 613 A CA 0.000 51.969 52.037 -0.112 0.000 0.836 613 A CB 0.000 18.930 19.000 -0.116 0.000 0.831 614 K N 0.056 120.415 120.400 -0.069 0.000 5.768 614 K HA 0.124 4.308 4.320 -0.227 0.000 0.816 614 K C -0.597 175.976 176.600 -0.044 0.000 2.295 614 K CA 1.345 57.602 56.287 -0.050 0.000 1.687 614 K CB -2.025 30.448 32.500 -0.045 0.000 2.715 614 K HN 1.772 nan 8.250 nan 0.000 0.182 615 E N 1.030 121.211 120.200 -0.033 0.000 2.313 615 E HA 0.726 4.940 4.350 -0.227 0.000 0.276 615 E C -0.001 176.588 176.600 -0.018 0.000 1.031 615 E CA -0.319 56.066 56.400 -0.025 0.000 0.857 615 E CB 0.637 30.326 29.700 -0.019 0.000 1.040 615 E HN 0.541 nan 8.360 nan 0.000 0.408 616 I N 3.112 123.673 120.570 -0.015 0.000 2.509 616 I HA 0.197 4.231 4.170 -0.227 0.000 0.293 616 I C -0.135 175.980 176.117 -0.004 0.000 1.020 616 I CA -0.998 60.297 61.300 -0.009 0.000 1.088 616 I CB 1.839 39.834 38.000 -0.009 0.000 1.267 616 I HN 0.478 nan 8.210 nan 0.000 0.430 617 D N 4.608 125.007 120.400 -0.002 0.000 2.401 617 D HA 0.097 4.601 4.640 -0.227 0.000 0.254 617 D C 0.999 177.300 176.300 0.003 0.000 1.192 617 D CA 0.157 54.158 54.000 0.001 0.000 0.885 617 D CB 1.663 42.463 40.800 0.001 0.000 1.147 617 D HN 0.737 nan 8.370 nan 0.000 0.478 618 A N 3.209 126.032 122.820 0.005 0.000 2.093 618 A HA -0.232 3.952 4.320 -0.227 0.000 0.222 618 A C 2.088 179.675 177.584 0.005 0.000 1.162 618 A CA 1.960 54.001 52.037 0.007 0.000 0.655 618 A CB -0.410 18.596 19.000 0.010 0.000 0.805 618 A HN 0.633 nan 8.150 nan 0.000 0.461 619 S N -1.833 113.869 115.700 0.004 0.000 2.547 619 S HA -0.098 4.236 4.470 -0.227 0.000 0.235 619 S C 1.529 176.129 174.600 0.001 0.000 0.980 619 S CA 1.060 59.262 58.200 0.003 0.000 0.941 619 S CB -0.989 62.213 63.200 0.002 0.000 0.763 619 S HN 0.591 nan 8.310 nan 0.000 0.532 620 C N 0.510 119.811 119.300 0.001 0.000 2.558 620 C HA 0.473 4.797 4.460 -0.227 0.000 0.288 620 C C 0.762 175.752 174.990 -0.000 0.000 1.338 620 C CA -0.757 58.262 59.018 0.001 0.000 1.760 620 C CB -0.943 26.798 27.740 0.001 0.000 2.159 620 C HN 0.507 nan 8.230 nan 0.000 0.518 621 I N 2.138 122.709 120.570 0.002 0.000 2.396 621 I HA 0.400 4.434 4.170 -0.227 0.000 0.289 621 I C 0.406 176.522 176.117 -0.001 0.000 1.056 621 I CA 0.673 61.974 61.300 0.001 0.000 1.365 621 I CB 0.131 38.135 38.000 0.007 0.000 1.407 621 I HN 0.133 nan 8.210 nan 0.000 0.509 622 K N 7.357 127.753 120.400 -0.007 0.000 2.572 622 K HA 0.619 4.803 4.320 -0.227 0.000 0.244 622 K C -0.502 176.088 176.600 -0.015 0.000 0.965 622 K CA -0.473 55.808 56.287 -0.010 0.000 0.943 622 K CB 0.183 32.675 32.500 -0.014 0.000 1.154 622 K HN 0.609 nan 8.250 nan 0.000 0.447 623 I N 1.489 122.055 120.570 -0.007 0.000 2.836 623 I HA 0.053 4.087 4.170 -0.227 0.000 0.285 623 I C 1.060 177.169 176.117 -0.014 0.000 1.174 623 I CA 0.299 61.595 61.300 -0.007 0.000 1.405 623 I CB 1.138 39.142 38.000 0.006 0.000 1.385 623 I HN 0.861 nan 8.210 nan 0.000 0.594 624 E N 2.791 122.978 120.200 -0.021 0.000 2.717 624 E HA 0.193 4.407 4.350 -0.227 0.000 0.204 624 E C 0.187 176.781 176.600 -0.009 0.000 0.911 624 E CA 0.033 56.420 56.400 -0.023 0.000 1.370 624 E CB 0.445 30.117 29.700 -0.047 0.000 1.315 624 E HN 0.594 nan 8.360 nan 0.000 0.643 625 K N 1.083 121.481 120.400 -0.003 0.000 2.469 625 K HA 0.563 4.747 4.320 -0.227 0.000 0.254 625 K C -0.848 175.773 176.600 0.034 0.000 0.939 625 K CA -0.653 55.644 56.287 0.017 0.000 0.812 625 K CB 1.934 34.447 32.500 0.022 0.000 1.301 625 K HN -0.045 nan 8.250 nan 0.000 0.433 626 V N 3.094 123.031 119.914 0.038 0.000 2.304 626 V HA 0.269 4.252 4.120 -0.227 0.000 0.262 626 V C 2.104 178.233 176.094 0.058 0.000 1.061 626 V CA 0.252 62.581 62.300 0.047 0.000 0.872 626 V CB -0.229 31.617 31.823 0.039 0.000 1.077 626 V HN 0.940 nan 8.190 nan 0.000 0.480 627 I N 2.824 123.439 120.570 0.075 0.000 2.454 627 I HA 0.403 4.437 4.170 -0.227 0.000 0.254 627 I C 1.233 177.391 176.117 0.068 0.000 1.156 627 I CA 1.792 63.142 61.300 0.083 0.000 1.433 627 I CB -0.839 37.227 38.000 0.109 0.000 1.082 627 I HN 0.866 nan 8.210 nan 0.000 0.432 628 G N -2.125 106.713 108.800 0.063 0.000 2.323 628 G HA2 0.534 4.357 3.960 -0.227 0.000 0.291 628 G HA3 0.534 4.357 3.960 -0.227 0.000 0.291 628 G C -1.499 173.434 174.900 0.055 0.000 1.278 628 G CA 0.260 45.394 45.100 0.056 0.000 0.860 628 G HN 0.803 nan 8.290 nan 0.000 0.504 629 V N 0.528 120.473 119.914 0.051 0.000 2.540 629 V HA 0.809 4.793 4.120 -0.227 0.000 0.302 629 V C 0.954 177.083 176.094 0.058 0.000 1.035 629 V CA 0.276 62.607 62.300 0.051 0.000 0.873 629 V CB 1.141 32.987 31.823 0.038 0.000 0.992 629 V HN 1.409 nan 8.190 nan 0.000 0.428 630 G N 1.740 110.587 108.800 0.077 0.000 2.671 630 G HA2 0.430 4.254 3.960 -0.227 0.000 0.275 630 G HA3 0.430 4.254 3.960 -0.227 0.000 0.275 630 G C 0.493 175.444 174.900 0.086 0.000 1.368 630 G CA 0.096 45.255 45.100 0.098 0.000 1.044 630 G HN 0.724 nan 8.290 nan 0.000 0.543 631 E N -1.039 119.226 120.200 0.109 0.000 2.001 631 E HA -0.117 4.097 4.350 -0.227 0.000 0.195 631 E C 2.094 178.673 176.600 -0.036 0.000 1.002 631 E CA 1.126 57.531 56.400 0.008 0.000 0.819 631 E CB -0.248 29.431 29.700 -0.036 0.000 0.769 631 E HN 0.381 nan 8.360 nan 0.000 0.454 632 F N 0.110 120.077 119.950 0.027 0.000 2.216 632 F HA 0.047 4.437 4.527 -0.228 0.000 0.300 632 F C 1.473 177.179 175.800 -0.157 0.000 1.085 632 F CA 1.169 59.129 58.000 -0.066 0.000 1.326 632 F CB -0.084 38.863 39.000 -0.089 0.000 1.027 632 F HN 0.244 nan 8.300 nan 0.000 0.497 633 G N -1.729 107.115 108.800 0.074 0.000 2.529 633 G HA2 0.469 4.293 3.960 -0.227 0.000 0.238 633 G HA3 0.469 4.293 3.960 -0.227 0.000 0.238 633 G C -1.210 173.714 174.900 0.039 0.000 1.207 633 G CA -0.195 44.902 45.100 -0.005 0.000 0.928 633 G HN 0.150 nan 8.290 nan 0.000 0.495 634 E N -1.195 119.021 120.200 0.026 0.000 2.345 634 E HA 0.657 4.871 4.350 -0.227 0.000 0.259 634 E C -0.656 175.989 176.600 0.076 0.000 1.117 634 E CA -0.440 55.989 56.400 0.048 0.000 0.913 634 E CB 1.582 31.302 29.700 0.035 0.000 1.057 634 E HN 1.242 nan 8.360 nan 0.000 0.432 635 V N 0.418 120.379 119.914 0.079 0.000 2.525 635 V HA 0.501 4.485 4.120 -0.227 0.000 0.299 635 V C -0.262 175.882 176.094 0.083 0.000 1.034 635 V CA -0.834 61.521 62.300 0.092 0.000 0.863 635 V CB 0.828 32.708 31.823 0.095 0.000 0.999 635 V HN 1.119 nan 8.190 nan 0.000 0.423 636 C N 1.923 121.274 119.300 0.085 0.000 3.205 636 C HA 0.947 5.271 4.460 -0.227 0.000 0.372 636 C C 0.148 175.195 174.990 0.096 0.000 1.892 636 C CA -0.785 58.279 59.018 0.077 0.000 1.516 636 C CB 2.030 29.801 27.740 0.052 0.000 2.371 636 C HN 0.889 nan 8.230 nan 0.000 0.468 637 S N -0.435 115.302 115.700 0.062 0.000 2.609 637 S HA 0.683 5.017 4.470 -0.227 0.000 0.250 637 S C -0.538 174.006 174.600 -0.093 0.000 1.112 637 S CA 0.124 58.336 58.200 0.019 0.000 1.102 637 S CB 0.796 64.058 63.200 0.104 0.000 1.124 637 S HN 1.376 nan 8.310 nan 0.000 0.460 638 G N 1.711 110.456 108.800 -0.092 0.000 3.356 638 G HA2 0.922 4.746 3.960 -0.227 0.000 0.178 638 G HA3 0.922 4.746 3.960 -0.227 0.000 0.178 638 G C -0.457 174.371 174.900 -0.120 0.000 1.175 638 G CA -0.296 44.747 45.100 -0.095 0.000 0.840 638 G HN 1.160 nan 8.290 nan 0.000 0.658 639 R N -1.501 118.958 120.500 -0.069 0.000 2.740 639 R HA 0.769 4.973 4.340 -0.227 0.000 0.273 639 R C -1.969 174.315 176.300 -0.026 0.000 0.998 639 R CA -0.652 55.413 56.100 -0.058 0.000 0.900 639 R CB 1.236 31.502 30.300 -0.057 0.000 1.223 639 R HN 1.050 nan 8.270 nan 0.000 0.466 640 L N 0.682 121.896 121.223 -0.015 0.000 2.349 640 L HA 0.859 5.063 4.340 -0.227 0.000 0.278 640 L C 0.218 177.087 176.870 -0.002 0.000 0.996 640 L CA -0.465 54.373 54.840 -0.003 0.000 0.825 640 L CB 1.498 43.563 42.059 0.009 0.000 1.243 640 L HN 1.181 nan 8.230 nan 0.000 0.412 641 K N 3.489 123.887 120.400 -0.002 0.000 2.238 641 K HA 0.947 5.131 4.320 -0.227 0.000 0.239 641 K C -1.051 175.549 176.600 0.001 0.000 0.987 641 K CA -0.169 56.117 56.287 -0.002 0.000 0.857 641 K CB 1.724 34.221 32.500 -0.004 0.000 1.154 641 K HN 0.506 nan 8.250 nan 0.000 0.439 648 I N -0.770 119.797 120.570 -0.006 0.000 3.095 648 I HA 0.659 4.693 4.170 -0.227 0.000 0.310 648 I C -0.700 175.406 176.117 -0.018 0.000 1.196 648 I CA -1.147 60.151 61.300 -0.003 0.000 0.985 648 I CB 1.824 39.833 38.000 0.014 0.000 1.250 648 I HN 0.480 nan 8.210 nan 0.000 0.446 649 C N 3.323 122.608 119.300 -0.025 0.000 2.536 649 C HA 0.777 5.101 4.460 -0.227 0.000 0.396 649 C C 0.489 175.478 174.990 -0.002 0.000 1.279 649 C CA -0.042 58.919 59.018 -0.093 0.000 2.148 649 C CB 0.389 28.018 27.740 -0.186 0.000 2.584 649 C HN 0.622 nan 8.230 nan 0.000 0.579 650 V N 0.583 120.479 119.914 -0.030 0.000 3.202 650 V HA 0.983 4.967 4.120 -0.227 0.000 0.306 650 V C -0.358 175.811 176.094 0.125 0.000 1.283 650 V CA -0.876 61.480 62.300 0.093 0.000 1.065 650 V CB 1.255 33.115 31.823 0.062 0.000 1.079 650 V HN 1.073 nan 8.190 nan 0.000 0.448 651 A N 1.187 124.112 122.820 0.176 0.000 2.306 651 A HA 0.966 5.150 4.320 -0.227 0.000 0.330 651 A C -0.632 177.010 177.584 0.097 0.000 1.146 651 A CA -0.760 51.383 52.037 0.176 0.000 0.827 651 A CB 0.781 19.882 19.000 0.168 0.000 1.178 651 A HN 1.011 nan 8.150 nan 0.000 0.490 652 I N 1.009 121.633 120.570 0.091 0.000 2.512 652 I HA 0.294 4.328 4.170 -0.227 0.000 0.287 652 I C -0.643 175.533 176.117 0.098 0.000 1.069 652 I CA -0.326 61.020 61.300 0.075 0.000 1.056 652 I CB 2.331 40.365 38.000 0.057 0.000 1.229 652 I HN 0.571 nan 8.210 nan 0.000 0.429 653 K N 5.048 125.523 120.400 0.125 0.000 2.404 653 K HA 0.402 4.586 4.320 -0.227 0.000 0.257 653 K C -0.089 176.694 176.600 0.305 0.000 1.026 653 K CA -0.565 55.849 56.287 0.211 0.000 0.951 653 K CB 1.545 34.182 32.500 0.229 0.000 1.203 653 K HN 0.697 nan 8.250 nan 0.000 0.446 654 T N -0.112 114.531 114.554 0.148 0.000 2.874 654 T HA 0.476 4.690 4.350 -0.227 0.000 0.281 654 T C -0.293 174.284 174.700 -0.205 0.000 0.994 654 T CA -0.884 61.234 62.100 0.030 0.000 1.015 654 T CB 0.937 69.808 68.868 0.005 0.000 1.028 654 T HN 0.280 nan 8.240 nan 0.000 0.523 655 L N 1.428 122.423 121.223 -0.380 0.000 2.406 655 L HA 0.728 4.932 4.340 -0.227 0.000 0.270 655 L C -0.880 175.766 176.870 -0.373 0.000 0.982 655 L CA -0.302 54.140 54.840 -0.663 0.000 0.843 655 L CB 1.089 42.406 42.059 -1.238 0.000 1.225 655 L HN 0.694 nan 8.230 nan 0.000 0.412 660 T N 2.337 116.783 114.554 -0.181 0.000 0.541 660 T HA -0.231 3.983 4.350 -0.227 0.000 0.774 660 T C 0.387 175.205 174.700 0.197 0.000 0.992 660 T CA 0.899 62.981 62.100 -0.029 0.000 4.077 660 T CB -0.452 68.424 68.868 0.013 0.000 2.303 660 T HN 0.710 nan 8.240 nan 0.000 0.398 661 D N 1.346 121.823 120.400 0.128 0.000 2.263 661 D HA -0.115 4.389 4.640 -0.227 0.000 0.208 661 D C 2.045 178.442 176.300 0.161 0.000 0.971 661 D CA 1.792 55.891 54.000 0.165 0.000 0.867 661 D CB -0.192 40.666 40.800 0.096 0.000 0.929 661 D HN 0.814 nan 8.370 nan 0.000 0.492 662 K N 0.372 120.853 120.400 0.136 0.000 2.574 662 K HA -0.091 4.093 4.320 -0.227 0.000 0.193 662 K C 1.859 178.573 176.600 0.189 0.000 1.035 662 K CA 0.966 57.328 56.287 0.125 0.000 0.982 662 K CB -0.363 32.184 32.500 0.079 0.000 0.795 662 K HN 0.433 nan 8.250 nan 0.000 0.491 663 Q N -2.025 117.934 119.800 0.266 0.000 2.527 663 Q HA 0.168 4.372 4.340 -0.227 0.000 0.252 663 Q C 2.245 178.460 176.000 0.359 0.000 0.827 663 Q CA 0.009 56.068 55.803 0.426 0.000 0.979 663 Q CB 0.438 29.416 28.738 0.400 0.000 1.248 663 Q HN 0.511 nan 8.270 nan 0.000 0.578 664 R N 2.147 122.777 120.500 0.217 0.000 2.096 664 R HA -0.178 4.026 4.340 -0.227 0.000 0.240 664 R C 2.310 178.678 176.300 0.114 0.000 1.139 664 R CA 2.182 58.351 56.100 0.114 0.000 0.952 664 R CB -0.054 30.315 30.300 0.115 0.000 0.854 664 R HN 0.153 nan 8.270 nan 0.000 0.436 665 R N -0.165 120.402 120.500 0.111 0.000 2.127 665 R HA -0.104 4.100 4.340 -0.227 0.000 0.238 665 R C 1.171 177.494 176.300 0.038 0.000 1.134 665 R CA 1.755 57.893 56.100 0.064 0.000 0.975 665 R CB -0.401 29.939 30.300 0.067 0.000 0.865 665 R HN 0.323 nan 8.270 nan 0.000 0.447 666 D N 0.308 120.760 120.400 0.087 0.000 2.183 666 D HA -0.074 4.430 4.640 -0.227 0.000 0.205 666 D C 1.645 177.833 176.300 -0.187 0.000 0.962 666 D CA 0.654 54.686 54.000 0.054 0.000 0.849 666 D CB -0.233 40.729 40.800 0.269 0.000 0.978 666 D HN 0.149 nan 8.370 nan 0.000 0.488 667 F N 1.851 121.471 119.950 -0.550 0.000 2.134 667 F HA -0.096 4.295 4.527 -0.227 0.000 0.299 667 F C 2.013 177.548 175.800 -0.440 0.000 1.097 667 F CA 1.189 58.641 58.000 -0.913 0.000 1.264 667 F CB -0.201 38.330 39.000 -0.781 0.000 1.001 667 F HN -0.158 nan 8.300 nan 0.000 0.479 668 L N -0.334 120.716 121.223 -0.288 0.000 2.270 668 L HA -0.078 4.126 4.340 -0.227 0.000 0.210 668 L C 2.603 179.332 176.870 -0.236 0.000 1.104 668 L CA 0.948 55.611 54.840 -0.295 0.000 0.804 668 L CB -0.893 41.100 42.059 -0.110 0.000 0.937 668 L HN 0.235 nan 8.230 nan 0.000 0.450 669 S N -0.626 114.972 115.700 -0.170 0.000 2.419 669 S HA -0.246 4.088 4.470 -0.227 0.000 0.235 669 S C 1.797 176.314 174.600 -0.139 0.000 1.019 669 S CA 1.244 59.370 58.200 -0.124 0.000 0.982 669 S CB -0.333 62.823 63.200 -0.073 0.000 0.789 669 S HN 0.468 nan 8.310 nan 0.000 0.490 670 E N 1.655 121.741 120.200 -0.189 0.000 2.106 670 E HA -0.077 4.137 4.350 -0.227 0.000 0.192 670 E C 2.122 178.645 176.600 -0.129 0.000 0.984 670 E CA 1.027 57.346 56.400 -0.135 0.000 0.806 670 E CB -0.358 29.224 29.700 -0.196 0.000 0.750 670 E HN 0.674 nan 8.360 nan 0.000 0.458 671 A N 0.506 123.193 122.820 -0.221 0.000 1.929 671 A HA -0.109 4.075 4.320 -0.227 0.000 0.216 671 A C 2.328 179.808 177.584 -0.173 0.000 1.176 671 A CA 1.552 53.472 52.037 -0.195 0.000 0.628 671 A CB -0.609 18.244 19.000 -0.246 0.000 0.816 671 A HN 0.308 nan 8.150 nan 0.000 0.444 672 S N -0.100 115.498 115.700 -0.170 0.000 2.353 672 S HA -0.165 4.169 4.470 -0.227 0.000 0.222 672 S C 1.913 176.382 174.600 -0.219 0.000 1.035 672 S CA 1.696 59.795 58.200 -0.168 0.000 1.025 672 S CB -0.525 62.593 63.200 -0.138 0.000 0.902 672 S HN 0.489 nan 8.310 nan 0.000 0.440 673 I N 1.142 121.585 120.570 -0.211 0.000 2.202 673 I HA -0.168 3.866 4.170 -0.227 0.000 0.242 673 I C 2.640 178.464 176.117 -0.489 0.000 1.091 673 I CA 1.641 62.760 61.300 -0.302 0.000 1.368 673 I CB -0.379 37.542 38.000 -0.131 0.000 1.058 673 I HN 0.409 nan 8.210 nan 0.000 0.410 674 M N 0.923 120.358 119.600 -0.275 0.000 2.358 674 M HA -0.117 4.227 4.480 -0.227 0.000 0.264 674 M C 1.864 178.028 176.300 -0.226 0.000 1.064 674 M CA 1.814 56.985 55.300 -0.215 0.000 1.093 674 M CB -0.286 32.316 32.600 0.003 0.000 1.401 674 M HN 0.271 nan 8.290 nan 0.000 0.440 675 G N -0.480 108.152 108.800 -0.280 0.000 2.712 675 G HA2 -0.109 3.715 3.960 -0.227 0.000 0.212 675 G HA3 -0.109 3.715 3.960 -0.227 0.000 0.212 675 G C 1.139 175.868 174.900 -0.285 0.000 1.142 675 G CA 0.028 44.986 45.100 -0.237 0.000 0.789 675 G HN 0.568 nan 8.290 nan 0.000 0.535 676 Q N -0.746 118.738 119.800 -0.527 0.000 2.425 676 Q HA 0.184 4.388 4.340 -0.227 0.000 0.204 676 Q C -0.376 175.338 176.000 -0.477 0.000 0.933 676 Q CA 0.043 55.503 55.803 -0.571 0.000 0.939 676 Q CB 0.283 28.543 28.738 -0.797 0.000 1.044 676 Q HN 0.446 nan 8.270 nan 0.000 0.513 677 F N 0.166 120.098 119.950 -0.030 0.000 2.470 677 F HA 0.385 4.776 4.527 -0.227 0.000 0.329 677 F C -0.117 175.732 175.800 0.081 0.000 1.072 677 F CA -1.856 56.217 58.000 0.121 0.000 0.989 677 F CB 1.221 40.257 39.000 0.059 0.000 1.193 677 F HN -0.243 nan 8.300 nan 0.000 0.481 678 D N 0.895 121.457 120.400 0.269 0.000 2.337 678 D HA 0.167 4.671 4.640 -0.227 0.000 0.238 678 D C -1.597 174.573 176.300 -0.216 0.000 1.331 678 D CA -0.087 53.954 54.000 0.068 0.000 0.967 678 D CB 0.237 41.089 40.800 0.088 0.000 1.382 678 D HN 0.554 nan 8.370 nan 0.000 0.549 679 H N 2.736 121.594 119.070 -0.355 0.000 3.038 679 H HA 0.308 4.725 4.556 -0.232 0.000 0.362 679 H C -2.307 172.888 175.328 -0.221 0.000 1.167 679 H CA -1.572 54.182 56.048 -0.489 0.000 1.197 679 H CB 2.407 31.599 29.762 -0.950 0.000 1.840 679 H HN 0.065 nan 8.280 nan 0.000 0.540 680 P HA -0.069 nan 4.420 nan 0.000 0.221 680 P C 0.343 177.699 177.300 0.093 0.000 1.145 680 P CA 1.076 64.118 63.100 -0.096 0.000 0.795 680 P CB 0.372 31.944 31.700 -0.213 0.000 0.775 681 N N -0.389 118.525 118.700 0.357 0.000 2.380 681 N HA 0.218 4.822 4.740 -0.227 0.000 0.255 681 N C -0.204 175.348 175.510 0.070 0.000 1.158 681 N CA 0.152 53.291 53.050 0.148 0.000 0.878 681 N CB 0.696 39.238 38.487 0.093 0.000 1.138 681 N HN 0.231 nan 8.380 nan 0.000 0.509 682 I N 1.254 121.893 120.570 0.114 0.000 2.586 682 I HA 0.248 4.282 4.170 -0.227 0.000 0.288 682 I C -0.175 176.053 176.117 0.185 0.000 1.147 682 I CA -0.781 60.612 61.300 0.156 0.000 1.047 682 I CB 2.406 40.484 38.000 0.131 0.000 1.244 682 I HN -0.218 nan 8.210 nan 0.000 0.429 683 I N 4.890 125.588 120.570 0.214 0.000 2.919 683 I HA -0.165 3.869 4.170 -0.227 0.000 0.299 683 I C 0.547 176.784 176.117 0.200 0.000 1.221 683 I CA 0.676 62.087 61.300 0.185 0.000 1.424 683 I CB -0.679 37.422 38.000 0.170 0.000 1.358 683 I HN 0.567 nan 8.210 nan 0.000 0.551 684 H N 6.653 125.768 119.070 0.075 0.000 2.722 684 H HA 0.333 4.751 4.556 -0.230 0.000 0.328 684 H C -0.663 174.693 175.328 0.048 0.000 1.067 684 H CA -0.483 55.597 56.048 0.053 0.000 1.447 684 H CB 0.874 30.652 29.762 0.027 0.000 1.469 684 H HN 0.462 nan 8.280 nan 0.000 0.544 685 L N 5.302 126.231 121.223 -0.489 0.000 2.260 685 L HA 0.223 4.427 4.340 -0.227 0.000 0.289 685 L C 0.806 177.372 176.870 -0.506 0.000 1.057 685 L CA 0.098 54.725 54.840 -0.355 0.000 0.811 685 L CB 1.018 42.942 42.059 -0.226 0.000 1.184 685 L HN 0.758 nan 8.230 nan 0.000 0.429 686 E N 3.562 123.616 120.200 -0.243 0.000 2.033 686 E HA 0.254 4.468 4.350 -0.227 0.000 0.189 686 E C 0.693 177.235 176.600 -0.097 0.000 0.979 686 E CA 0.967 57.297 56.400 -0.116 0.000 0.802 686 E CB 0.115 29.813 29.700 -0.003 0.000 0.763 686 E HN 0.878 nan 8.360 nan 0.000 0.449 687 G N -0.779 107.967 108.800 -0.090 0.000 2.325 687 G HA2 0.370 4.194 3.960 -0.227 0.000 0.295 687 G HA3 0.370 4.194 3.960 -0.227 0.000 0.295 687 G C -1.323 173.535 174.900 -0.070 0.000 1.274 687 G CA -0.233 44.822 45.100 -0.075 0.000 0.857 687 G HN 0.207 nan 8.290 nan 0.000 0.499 688 V N -3.039 116.841 119.914 -0.058 0.000 3.078 688 V HA 0.902 4.886 4.120 -0.227 0.000 0.311 688 V C -0.811 175.269 176.094 -0.024 0.000 1.138 688 V CA -1.104 61.166 62.300 -0.051 0.000 1.007 688 V CB 1.748 33.526 31.823 -0.075 0.000 1.045 688 V HN 1.122 nan 8.190 nan 0.000 0.432 689 V N 2.487 122.398 119.914 -0.005 0.000 2.305 689 V HA 0.447 4.431 4.120 -0.227 0.000 0.275 689 V C 0.978 177.081 176.094 0.016 0.000 1.020 689 V CA 0.598 62.902 62.300 0.007 0.000 0.811 689 V CB 0.613 32.445 31.823 0.015 0.000 1.031 689 V HN 1.217 nan 8.190 nan 0.000 0.439 690 T N 0.250 114.810 114.554 0.010 0.000 3.026 690 T HA 0.088 4.302 4.350 -0.227 0.000 0.245 690 T C 1.318 176.030 174.700 0.021 0.000 1.004 690 T CA -0.056 62.055 62.100 0.017 0.000 1.069 690 T CB -0.031 68.842 68.868 0.008 0.000 1.005 690 T HN 0.422 nan 8.240 nan 0.000 0.472 691 K N 0.575 120.984 120.400 0.014 0.000 2.574 691 K HA 0.218 4.402 4.320 -0.227 0.000 0.193 691 K C 0.535 177.147 176.600 0.020 0.000 1.035 691 K CA 0.006 56.302 56.287 0.016 0.000 0.982 691 K CB -0.384 32.122 32.500 0.009 0.000 0.795 691 K HN 0.452 nan 8.250 nan 0.000 0.491 692 C N -0.541 118.773 119.300 0.023 0.000 3.173 692 C HA 0.645 4.969 4.460 -0.227 0.000 0.310 692 C C -1.201 173.808 174.990 0.032 0.000 1.306 692 C CA -0.717 58.317 59.018 0.026 0.000 1.426 692 C CB 1.182 28.934 27.740 0.019 0.000 1.800 692 C HN 0.287 nan 8.230 nan 0.000 0.470 693 K N 3.212 123.634 120.400 0.037 0.000 2.123 693 K HA 0.886 5.070 4.320 -0.227 0.000 0.259 693 K C -2.514 174.105 176.600 0.032 0.000 0.960 693 K CA -1.004 55.309 56.287 0.043 0.000 0.872 693 K CB 0.421 32.961 32.500 0.066 0.000 1.079 693 K HN 0.852 nan 8.250 nan 0.000 0.440 694 P HA 0.328 nan 4.420 nan 0.000 0.279 694 P C -0.469 176.832 177.300 0.001 0.000 1.239 694 P CA -0.450 62.658 63.100 0.013 0.000 0.789 694 P CB 0.953 32.655 31.700 0.003 0.000 0.933 695 V N 4.303 124.197 119.914 -0.034 0.000 2.599 695 V HA 0.152 4.136 4.120 -0.227 0.000 0.300 695 V C 0.852 176.995 176.094 0.081 0.000 1.034 695 V CA 0.599 62.901 62.300 0.003 0.000 1.115 695 V CB -0.601 31.196 31.823 -0.044 0.000 0.934 695 V HN 0.648 nan 8.190 nan 0.000 0.485 696 M N 4.520 124.206 119.600 0.143 0.000 2.622 696 M HA 0.715 5.059 4.480 -0.227 0.000 0.276 696 M C -1.573 174.784 176.300 0.095 0.000 1.265 696 M CA -0.818 54.603 55.300 0.203 0.000 0.850 696 M CB 2.677 35.343 32.600 0.110 0.000 1.720 696 M HN 0.247 nan 8.290 nan 0.000 0.465 697 I N 2.565 123.162 120.570 0.046 0.000 2.433 697 I HA 0.504 4.538 4.170 -0.227 0.000 0.292 697 I C -1.004 175.097 176.117 -0.026 0.000 1.001 697 I CA -0.985 60.264 61.300 -0.085 0.000 1.119 697 I CB 2.037 39.880 38.000 -0.263 0.000 1.289 697 I HN 0.525 nan 8.210 nan 0.000 0.438 698 I N 5.163 125.713 120.570 -0.033 0.000 2.378 698 I HA 0.468 4.502 4.170 -0.227 0.000 0.291 698 I C 0.313 176.422 176.117 -0.014 0.000 0.992 698 I CA -0.260 61.037 61.300 -0.005 0.000 1.154 698 I CB 1.266 39.266 38.000 -0.001 0.000 1.315 698 I HN 0.638 nan 8.210 nan 0.000 0.448 699 T N 1.523 116.091 114.554 0.024 0.000 2.838 699 T HA 0.509 4.723 4.350 -0.227 0.000 0.292 699 T C -0.319 174.441 174.700 0.099 0.000 1.113 699 T CA -1.006 61.116 62.100 0.037 0.000 1.008 699 T CB 1.951 70.841 68.868 0.037 0.000 1.259 699 T HN 0.602 nan 8.240 nan 0.000 0.520 700 E N 0.490 120.769 120.200 0.132 0.000 2.442 700 E HA 0.072 4.286 4.350 -0.227 0.000 0.262 700 E C -1.066 175.626 176.600 0.154 0.000 1.004 700 E CA -0.716 55.777 56.400 0.156 0.000 0.928 700 E CB 0.212 30.003 29.700 0.151 0.000 0.937 700 E HN 0.600 nan 8.360 nan 0.000 0.446 701 Y N 3.453 123.770 120.300 0.030 0.000 2.346 701 Y HA 0.193 4.641 4.550 -0.170 0.000 0.330 701 Y C -0.424 175.477 175.900 0.001 0.000 1.178 701 Y CA -0.628 57.481 58.100 0.015 0.000 1.331 701 Y CB 0.921 39.388 38.460 0.012 0.000 1.253 701 Y HN 0.487 nan 8.280 nan 0.000 0.529 702 M N 6.009 125.207 119.600 -0.671 0.000 2.035 702 M HA 0.168 4.512 4.480 -0.227 0.000 0.286 702 M C 0.695 176.506 176.300 -0.815 0.000 0.907 702 M CA -0.595 54.377 55.300 -0.547 0.000 0.935 702 M CB 1.582 34.008 32.600 -0.290 0.000 1.557 702 M HN 0.764 nan 8.290 nan 0.000 0.426 703 E N 1.717 121.490 120.200 -0.712 0.000 2.070 703 E HA -0.168 4.046 4.350 -0.227 0.000 0.197 703 E C 0.779 177.216 176.600 -0.272 0.000 1.004 703 E CA 1.536 57.666 56.400 -0.451 0.000 0.805 703 E CB 0.361 29.968 29.700 -0.155 0.000 0.744 703 E HN 0.609 nan 8.360 nan 0.000 0.451 704 N N -0.139 118.379 118.700 -0.303 0.000 2.412 704 N HA 0.005 4.609 4.740 -0.227 0.000 0.184 704 N C 1.201 176.589 175.510 -0.203 0.000 1.101 704 N CA 0.814 53.688 53.050 -0.294 0.000 0.881 704 N CB 0.850 38.907 38.487 -0.717 0.000 0.969 704 N HN 0.197 nan 8.380 nan 0.000 0.459 705 G N 0.949 109.626 108.800 -0.205 0.000 2.528 705 G HA2 -0.305 3.519 3.960 -0.227 0.000 0.262 705 G HA3 -0.305 3.519 3.960 -0.227 0.000 0.262 705 G C -0.141 174.715 174.900 -0.072 0.000 1.200 705 G CA 0.096 45.131 45.100 -0.110 0.000 0.951 705 G HN 0.337 nan 8.290 nan 0.000 0.566 706 S N -0.059 115.641 115.700 0.001 0.000 2.516 706 S HA 0.319 4.653 4.470 -0.227 0.000 0.282 706 S C 1.629 176.284 174.600 0.093 0.000 1.286 706 S CA 0.476 58.692 58.200 0.027 0.000 1.066 706 S CB 0.901 64.125 63.200 0.039 0.000 0.884 706 S HN 1.586 nan 8.310 nan 0.000 0.491 707 L N 5.562 126.830 121.223 0.076 0.000 2.013 707 L HA -0.131 4.073 4.340 -0.227 0.000 0.212 707 L C 2.268 179.262 176.870 0.206 0.000 1.073 707 L CA 2.701 57.635 54.840 0.156 0.000 0.753 707 L CB -0.902 41.206 42.059 0.082 0.000 0.890 707 L HN 0.917 nan 8.230 nan 0.000 0.432 708 D N -0.157 120.327 120.400 0.140 0.000 2.092 708 D HA -0.248 4.256 4.640 -0.227 0.000 0.193 708 D C 1.944 178.337 176.300 0.155 0.000 0.994 708 D CA 1.726 55.813 54.000 0.145 0.000 0.828 708 D CB -0.838 40.036 40.800 0.123 0.000 0.963 708 D HN 0.438 nan 8.370 nan 0.000 0.450 709 A N -0.175 122.734 122.820 0.149 0.000 1.972 709 A HA -0.059 4.125 4.320 -0.227 0.000 0.219 709 A C 2.112 179.808 177.584 0.186 0.000 1.169 709 A CA 1.225 53.347 52.037 0.143 0.000 0.635 709 A CB -1.150 17.924 19.000 0.123 0.000 0.810 709 A HN 0.274 nan 8.150 nan 0.000 0.446 710 F N 0.634 120.635 119.950 0.085 0.000 2.134 710 F HA -0.088 4.414 4.527 -0.042 0.000 0.299 710 F C 1.802 177.710 175.800 0.179 0.000 1.097 710 F CA 1.456 59.525 58.000 0.114 0.000 1.264 710 F CB -0.293 38.767 39.000 0.101 0.000 1.001 710 F HN 0.139 nan 8.300 nan 0.000 0.479 711 L N -0.305 120.964 121.223 0.077 0.000 2.109 711 L HA -0.119 4.085 4.340 -0.227 0.000 0.207 711 L C 2.483 179.405 176.870 0.086 0.000 1.086 711 L CA 1.097 55.995 54.840 0.097 0.000 0.760 711 L CB -0.574 41.594 42.059 0.183 0.000 0.910 711 L HN -0.005 nan 8.230 nan 0.000 0.437 712 R N 0.493 121.034 120.500 0.069 0.000 2.148 712 R HA -0.096 4.108 4.340 -0.227 0.000 0.223 712 R C 2.512 178.792 176.300 -0.033 0.000 1.088 712 R CA 1.351 57.474 56.100 0.039 0.000 0.985 712 R CB -0.334 30.006 30.300 0.067 0.000 0.880 712 R HN 0.295 nan 8.270 nan 0.000 0.451 713 K N 0.666 121.032 120.400 -0.057 0.000 2.400 713 K HA 0.080 4.264 4.320 -0.227 0.000 0.194 713 K C 0.857 177.344 176.600 -0.188 0.000 1.033 713 K CA 0.730 56.965 56.287 -0.086 0.000 1.021 713 K CB -0.092 32.393 32.500 -0.025 0.000 0.808 713 K HN 0.152 nan 8.250 nan 0.000 0.505 714 N N 1.629 120.158 118.700 -0.285 0.000 2.541 714 N HA 0.030 4.634 4.740 -0.227 0.000 0.297 714 N C -1.350 173.855 175.510 -0.507 0.000 1.503 714 N CA -0.344 52.446 53.050 -0.434 0.000 0.919 714 N CB 0.586 38.671 38.487 -0.670 0.000 1.305 714 N HN 0.392 nan 8.380 nan 0.000 0.501 715 D N 0.698 120.820 120.400 -0.463 0.000 2.520 715 D HA -0.009 4.495 4.640 -0.227 0.000 0.243 715 D C 1.220 176.923 176.300 -0.994 0.000 1.160 715 D CA 1.165 54.710 54.000 -0.759 0.000 0.877 715 D CB 0.454 41.017 40.800 -0.395 0.000 1.150 715 D HN 0.568 nan 8.370 nan 0.000 0.494 716 G N 4.474 112.134 108.800 -1.900 0.000 2.258 716 G HA2 -0.339 3.485 3.960 -0.227 0.000 0.274 716 G HA3 -0.339 3.485 3.960 -0.227 0.000 0.274 716 G C 1.023 175.637 174.900 -0.477 0.000 1.021 716 G CA 0.456 45.004 45.100 -0.919 0.000 0.798 716 G HN 0.665 nan 8.290 nan 0.000 0.507 717 R N -1.540 118.627 120.500 -0.555 0.000 2.397 717 R HA 0.357 4.561 4.340 -0.227 0.000 0.241 717 R C -0.204 175.818 176.300 -0.465 0.000 0.914 717 R CA 0.063 55.866 56.100 -0.495 0.000 1.071 717 R CB 0.405 30.302 30.300 -0.672 0.000 1.116 717 R HN 0.310 nan 8.270 nan 0.000 0.524 718 F N 0.108 120.150 119.950 0.152 0.000 2.546 718 F HA 0.241 4.633 4.527 -0.225 0.000 0.320 718 F C 0.980 176.853 175.800 0.122 0.000 1.076 718 F CA -1.379 56.706 58.000 0.142 0.000 0.928 718 F CB 1.416 40.508 39.000 0.154 0.000 1.189 718 F HN -0.169 nan 8.300 nan 0.000 0.465 719 T N -1.581 113.146 114.554 0.289 0.000 2.788 719 T HA 0.320 4.534 4.350 -0.227 0.000 0.287 719 T C 1.103 175.870 174.700 0.111 0.000 1.007 719 T CA -0.685 61.507 62.100 0.155 0.000 1.005 719 T CB 0.950 69.881 68.868 0.106 0.000 1.012 719 T HN 0.312 nan 8.240 nan 0.000 0.530 720 V N 1.215 121.165 119.914 0.060 0.000 2.343 720 V HA -0.134 3.850 4.120 -0.227 0.000 0.247 720 V C 2.617 178.712 176.094 0.002 0.000 1.051 720 V CA 1.334 63.644 62.300 0.017 0.000 1.036 720 V CB -0.926 30.901 31.823 0.007 0.000 0.654 720 V HN 0.771 nan 8.190 nan 0.000 0.451 721 I N -0.018 120.560 120.570 0.014 0.000 2.286 721 I HA -0.229 3.805 4.170 -0.227 0.000 0.248 721 I C 2.565 178.677 176.117 -0.009 0.000 1.115 721 I CA 1.567 62.869 61.300 0.003 0.000 1.392 721 I CB -1.269 36.739 38.000 0.012 0.000 1.065 721 I HN 0.463 nan 8.210 nan 0.000 0.418 722 Q N 0.305 120.106 119.800 0.001 0.000 2.083 722 Q HA -0.100 4.104 4.340 -0.227 0.000 0.198 722 Q C 2.477 178.411 176.000 -0.110 0.000 0.969 722 Q CA 1.076 56.851 55.803 -0.047 0.000 0.838 722 Q CB -0.042 28.683 28.738 -0.021 0.000 0.900 722 Q HN 0.472 nan 8.270 nan 0.000 0.436 723 L N -0.056 121.115 121.223 -0.087 0.000 2.083 723 L HA -0.168 4.036 4.340 -0.227 0.000 0.209 723 L C 2.333 179.144 176.870 -0.098 0.000 1.083 723 L CA 0.698 55.461 54.840 -0.129 0.000 0.752 723 L CB -0.418 41.556 42.059 -0.142 0.000 0.899 723 L HN 0.086 nan 8.230 nan 0.000 0.433 724 V N 0.185 120.061 119.914 -0.064 0.000 2.427 724 V HA -0.187 3.797 4.120 -0.227 0.000 0.248 724 V C 2.625 178.704 176.094 -0.025 0.000 1.051 724 V CA 1.933 64.210 62.300 -0.038 0.000 1.048 724 V CB -1.146 30.663 31.823 -0.024 0.000 0.666 724 V HN 0.565 nan 8.190 nan 0.000 0.456 725 G N -0.378 108.400 108.800 -0.036 0.000 2.418 725 G HA2 -0.275 3.549 3.960 -0.227 0.000 0.217 725 G HA3 -0.275 3.549 3.960 -0.227 0.000 0.217 725 G C 1.597 176.478 174.900 -0.032 0.000 1.158 725 G CA 1.169 46.251 45.100 -0.030 0.000 0.771 725 G HN 0.454 nan 8.290 nan 0.000 0.545 726 M N -0.104 119.459 119.600 -0.061 0.000 2.117 726 M HA 0.065 4.409 4.480 -0.227 0.000 0.262 726 M C 2.536 178.831 176.300 -0.008 0.000 1.065 726 M CA 1.119 56.386 55.300 -0.056 0.000 1.114 726 M CB -0.441 32.103 32.600 -0.092 0.000 1.361 726 M HN 0.110 nan 8.290 nan 0.000 0.408 727 L N -0.382 120.841 121.223 0.001 0.000 2.141 727 L HA -0.160 4.044 4.340 -0.227 0.000 0.209 727 L C 2.710 179.680 176.870 0.167 0.000 1.094 727 L CA 0.775 55.661 54.840 0.076 0.000 0.763 727 L CB -0.543 41.532 42.059 0.026 0.000 0.908 727 L HN 0.265 nan 8.230 nan 0.000 0.437 728 R N 0.837 121.388 120.500 0.085 0.000 2.073 728 R HA -0.104 4.100 4.340 -0.227 0.000 0.234 728 R C 2.120 178.455 176.300 0.058 0.000 1.134 728 R CA 1.860 58.003 56.100 0.070 0.000 0.952 728 R CB -1.172 29.148 30.300 0.034 0.000 0.850 728 R HN 0.222 nan 8.270 nan 0.000 0.433 729 G N 0.668 109.493 108.800 0.043 0.000 2.421 729 G HA2 -0.183 3.641 3.960 -0.227 0.000 0.216 729 G HA3 -0.183 3.641 3.960 -0.227 0.000 0.216 729 G C 1.605 176.522 174.900 0.029 0.000 1.171 729 G CA 1.010 46.131 45.100 0.036 0.000 0.775 729 G HN 0.352 nan 8.290 nan 0.000 0.543 730 I N 1.358 121.964 120.570 0.059 0.000 2.208 730 I HA -0.131 3.903 4.170 -0.227 0.000 0.245 730 I C 3.081 179.219 176.117 0.034 0.000 1.097 730 I CA 1.063 62.409 61.300 0.076 0.000 1.363 730 I CB -0.518 37.592 38.000 0.182 0.000 1.051 730 I HN 0.252 nan 8.210 nan 0.000 0.413 731 G N -0.293 108.549 108.800 0.071 0.000 2.421 731 G HA2 -0.315 3.509 3.960 -0.227 0.000 0.216 731 G HA3 -0.315 3.509 3.960 -0.227 0.000 0.216 731 G C 1.774 176.556 174.900 -0.195 0.000 1.171 731 G CA 1.077 46.073 45.100 -0.173 0.000 0.775 731 G HN 0.394 nan 8.290 nan 0.000 0.543 732 S N 0.481 116.126 115.700 -0.092 0.000 2.383 732 S HA -0.027 4.307 4.470 -0.227 0.000 0.229 732 S C 2.462 176.870 174.600 -0.320 0.000 1.030 732 S CA 1.932 60.083 58.200 -0.082 0.000 1.002 732 S CB -0.656 62.588 63.200 0.073 0.000 0.829 732 S HN 0.479 nan 8.310 nan 0.000 0.467 733 G N 0.850 109.437 108.800 -0.354 0.000 2.421 733 G HA2 -0.082 3.742 3.960 -0.227 0.000 0.217 733 G HA3 -0.082 3.742 3.960 -0.227 0.000 0.217 733 G C 1.428 176.082 174.900 -0.410 0.000 1.143 733 G CA 0.704 45.503 45.100 -0.502 0.000 0.784 733 G HN 0.425 nan 8.290 nan 0.000 0.541 734 M N 0.473 119.777 119.600 -0.493 0.000 2.254 734 M HA 0.113 4.457 4.480 -0.227 0.000 0.265 734 M C 2.231 178.039 176.300 -0.819 0.000 1.066 734 M CA 0.822 55.623 55.300 -0.831 0.000 1.123 734 M CB -0.743 30.940 32.600 -1.527 0.000 1.388 734 M HN 0.246 nan 8.290 nan 0.000 0.425 735 K N -0.576 119.510 120.400 -0.523 0.000 2.148 735 K HA -0.207 3.977 4.320 -0.227 0.000 0.204 735 K C 2.079 178.597 176.600 -0.137 0.000 1.050 735 K CA 1.145 57.306 56.287 -0.209 0.000 0.942 735 K CB -0.132 32.333 32.500 -0.057 0.000 0.724 735 K HN 0.231 nan 8.250 nan 0.000 0.446 736 Y N 1.594 121.707 120.300 -0.311 0.000 2.133 736 Y HA -0.182 4.235 4.550 -0.222 0.000 0.287 736 Y C 1.848 177.631 175.900 -0.195 0.000 1.134 736 Y CA 1.463 59.427 58.100 -0.226 0.000 1.133 736 Y CB -0.367 37.861 38.460 -0.387 0.000 0.987 736 Y HN -0.045 nan 8.280 nan 0.000 0.502 737 L N -0.176 120.851 121.223 -0.326 0.000 1.989 737 L HA -0.279 3.925 4.340 -0.227 0.000 0.211 737 L C 2.732 179.466 176.870 -0.228 0.000 1.071 737 L CA 1.948 56.563 54.840 -0.375 0.000 0.749 737 L CB -1.011 40.861 42.059 -0.313 0.000 0.890 737 L HN 0.385 nan 8.230 nan 0.000 0.431 738 S N -1.234 114.364 115.700 -0.171 0.000 2.419 738 S HA -0.197 4.137 4.470 -0.227 0.000 0.235 738 S C 1.505 176.083 174.600 -0.037 0.000 1.019 738 S CA 1.370 59.554 58.200 -0.027 0.000 0.982 738 S CB -0.425 62.846 63.200 0.119 0.000 0.789 738 S HN 0.402 nan 8.310 nan 0.000 0.490 739 D N 1.298 121.635 120.400 -0.105 0.000 2.234 739 D HA 0.079 4.583 4.640 -0.227 0.000 0.205 739 D C 1.597 177.824 176.300 -0.121 0.000 0.962 739 D CA 0.811 54.754 54.000 -0.095 0.000 0.855 739 D CB -0.185 40.549 40.800 -0.109 0.000 0.951 739 D HN 0.400 nan 8.370 nan 0.000 0.500 740 M N -0.074 119.413 119.600 -0.188 0.000 2.659 740 M HA 0.025 4.369 4.480 -0.227 0.000 0.243 740 M C 0.856 177.138 176.300 -0.031 0.000 1.111 740 M CA 0.275 55.501 55.300 -0.124 0.000 1.070 740 M CB -0.234 32.306 32.600 -0.100 0.000 1.525 740 M HN -0.164 nan 8.290 nan 0.000 0.517 741 S N 0.023 115.710 115.700 -0.023 0.000 3.490 741 S HA -0.136 4.198 4.470 -0.227 0.000 0.301 741 S C 0.273 174.898 174.600 0.041 0.000 1.233 741 S CA 0.466 58.675 58.200 0.015 0.000 0.914 741 S CB -1.049 62.158 63.200 0.013 0.000 1.047 741 S HN 0.699 nan 8.310 nan 0.000 0.602 742 A N 0.522 123.367 122.820 0.043 0.000 2.306 742 A HA 0.719 4.903 4.320 -0.227 0.000 0.314 742 A C -0.037 177.601 177.584 0.089 0.000 1.164 742 A CA -0.243 51.846 52.037 0.086 0.000 0.822 742 A CB 1.409 20.499 19.000 0.149 0.000 1.130 742 A HN 0.868 nan 8.150 nan 0.000 0.496 743 V N 3.463 123.451 119.914 0.123 0.000 2.407 743 V HA 0.207 4.191 4.120 -0.227 0.000 0.291 743 V C 1.191 177.399 176.094 0.189 0.000 1.018 743 V CA -0.420 61.982 62.300 0.170 0.000 0.842 743 V CB 1.035 32.970 31.823 0.186 0.000 0.996 743 V HN 1.129 nan 8.190 nan 0.000 0.426 744 H N 5.101 124.256 119.070 0.142 0.000 2.326 744 H HA -0.054 4.366 4.556 -0.226 0.000 0.301 744 H C 1.468 176.865 175.328 0.115 0.000 1.081 744 H CA 2.190 58.321 56.048 0.139 0.000 1.334 744 H CB 0.382 30.198 29.762 0.090 0.000 1.385 744 H HN 0.735 nan 8.280 nan 0.000 0.504 745 R N -0.725 119.986 120.500 0.352 0.000 3.977 745 R HA -0.195 4.009 4.340 -0.227 0.000 0.428 745 R C -0.260 176.238 176.300 0.331 0.000 1.079 745 R CA 1.218 57.518 56.100 0.335 0.000 1.269 745 R CB -1.538 28.752 30.300 -0.016 0.000 1.856 745 R HN 0.345 nan 8.270 nan 0.000 0.551 746 D N -0.206 120.481 120.400 0.479 0.000 2.740 746 D HA 0.133 4.637 4.640 -0.227 0.000 0.305 746 D C -0.870 175.570 176.300 0.233 0.000 1.583 746 D CA -0.455 53.746 54.000 0.336 0.000 0.790 746 D CB 0.407 41.319 40.800 0.187 0.000 1.187 746 D HN 0.046 nan 8.370 nan 0.000 0.447 747 L N 1.744 123.040 121.223 0.123 0.000 2.513 747 L HA 0.546 4.750 4.340 -0.227 0.000 0.272 747 L C -0.320 176.531 176.870 -0.032 0.000 1.187 747 L CA 0.487 55.235 54.840 -0.153 0.000 0.895 747 L CB 0.211 42.278 42.059 0.014 0.000 1.147 747 L HN 0.207 nan 8.230 nan 0.000 0.483 748 A N 3.846 126.581 122.820 -0.142 0.000 2.583 748 A HA 0.662 4.846 4.320 -0.227 0.000 0.292 748 A C 0.406 177.932 177.584 -0.098 0.000 1.045 748 A CA -0.162 51.763 52.037 -0.186 0.000 0.672 748 A CB 0.187 18.725 19.000 -0.770 0.000 1.283 748 A HN 1.031 nan 8.150 nan 0.000 0.419 749 A N 0.766 123.605 122.820 0.032 0.000 1.978 749 A HA -0.138 4.046 4.320 -0.227 0.000 0.220 749 A C 1.921 179.496 177.584 -0.015 0.000 1.170 749 A CA 2.056 54.117 52.037 0.040 0.000 0.636 749 A CB -0.610 18.466 19.000 0.126 0.000 0.810 749 A HN 1.200 nan 8.150 nan 0.000 0.448 750 R N -0.826 119.630 120.500 -0.074 0.000 2.241 750 R HA -0.016 4.188 4.340 -0.227 0.000 0.224 750 R C 0.348 176.599 176.300 -0.081 0.000 1.101 750 R CA 1.536 57.593 56.100 -0.072 0.000 0.995 750 R CB -0.392 29.834 30.300 -0.122 0.000 0.870 750 R HN 0.315 nan 8.270 nan 0.000 0.463 751 N N 0.471 119.101 118.700 -0.117 0.000 2.251 751 N HA 0.246 4.850 4.740 -0.227 0.000 0.217 751 N C -0.692 174.739 175.510 -0.131 0.000 1.124 751 N CA 0.149 53.129 53.050 -0.116 0.000 0.843 751 N CB 0.728 39.142 38.487 -0.122 0.000 1.024 751 N HN 0.239 nan 8.380 nan 0.000 0.501 752 I N 1.447 121.961 120.570 -0.094 0.000 2.418 752 I HA 0.300 4.334 4.170 -0.227 0.000 0.287 752 I C -0.330 175.750 176.117 -0.061 0.000 1.008 752 I CA -0.632 60.617 61.300 -0.084 0.000 1.104 752 I CB 1.822 39.784 38.000 -0.063 0.000 1.264 752 I HN -0.307 nan 8.210 nan 0.000 0.438 753 L N 6.457 127.637 121.223 -0.073 0.000 2.379 753 L HA 0.665 4.869 4.340 -0.227 0.000 0.269 753 L C -0.478 176.315 176.870 -0.127 0.000 1.084 753 L CA -0.956 53.829 54.840 -0.092 0.000 0.802 753 L CB 1.651 43.657 42.059 -0.089 0.000 1.175 753 L HN 0.251 nan 8.230 nan 0.000 0.448 754 V N 0.611 120.403 119.914 -0.204 0.000 2.735 754 V HA 0.422 4.406 4.120 -0.227 0.000 0.310 754 V C -0.533 175.362 176.094 -0.332 0.000 1.061 754 V CA -0.838 61.286 62.300 -0.294 0.000 0.913 754 V CB 1.909 33.435 31.823 -0.496 0.000 1.005 754 V HN 0.938 nan 8.190 nan 0.000 0.428 755 N N 1.402 119.941 118.700 -0.268 0.000 2.563 755 N HA 0.263 4.867 4.740 -0.227 0.000 0.288 755 N C 1.129 176.516 175.510 -0.205 0.000 1.246 755 N CA -0.199 52.713 53.050 -0.229 0.000 0.946 755 N CB 0.899 39.298 38.487 -0.146 0.000 1.213 755 N HN 0.540 nan 8.380 nan 0.000 0.578 756 S N -1.021 114.602 115.700 -0.130 0.000 2.465 756 S HA -0.156 4.178 4.470 -0.227 0.000 0.241 756 S C 0.503 175.078 174.600 -0.041 0.000 1.000 756 S CA 0.892 59.053 58.200 -0.065 0.000 0.964 756 S CB -1.007 62.184 63.200 -0.015 0.000 0.763 756 S HN 0.684 nan 8.310 nan 0.000 0.512 757 N N 1.046 119.710 118.700 -0.060 0.000 2.270 757 N HA 0.400 5.004 4.740 -0.227 0.000 0.198 757 N C -0.115 175.357 175.510 -0.063 0.000 1.117 757 N CA 0.323 53.348 53.050 -0.042 0.000 0.845 757 N CB 0.137 38.601 38.487 -0.038 0.000 0.980 757 N HN 0.229 nan 8.380 nan 0.000 0.486 758 L N -0.134 121.025 121.223 -0.106 0.000 4.496 758 L HA -0.194 4.010 4.340 -0.227 0.000 0.419 758 L C -0.595 176.197 176.870 -0.129 0.000 1.139 758 L CA -0.021 54.734 54.840 -0.142 0.000 0.975 758 L CB -1.599 40.386 42.059 -0.124 0.000 2.099 758 L HN -0.002 nan 8.230 nan 0.000 0.818 759 V N 0.473 120.322 119.914 -0.110 0.000 2.427 759 V HA 0.078 4.062 4.120 -0.227 0.000 0.268 759 V C 0.840 176.880 176.094 -0.091 0.000 1.046 759 V CA -0.161 62.090 62.300 -0.081 0.000 0.970 759 V CB 1.001 32.788 31.823 -0.061 0.000 1.001 759 V HN 0.301 nan 8.190 nan 0.000 0.476 760 C N 6.762 126.020 119.300 -0.071 0.000 2.347 760 C HA 0.510 4.834 4.460 -0.227 0.000 0.353 760 C C 0.457 175.424 174.990 -0.039 0.000 1.273 760 C CA -1.075 57.904 59.018 -0.065 0.000 1.861 760 C CB -0.449 27.262 27.740 -0.048 0.000 2.420 760 C HN 0.807 nan 8.230 nan 0.000 0.542 761 K N 2.294 122.668 120.400 -0.043 0.000 2.378 761 K HA 0.555 4.739 4.320 -0.227 0.000 0.252 761 K C -1.163 175.413 176.600 -0.040 0.000 0.931 761 K CA -0.644 55.632 56.287 -0.019 0.000 0.794 761 K CB 1.889 34.394 32.500 0.008 0.000 1.181 761 K HN 0.382 nan 8.250 nan 0.000 0.425 762 V N 2.739 122.627 119.914 -0.043 0.000 2.521 762 V HA 0.038 4.022 4.120 -0.227 0.000 0.286 762 V C 0.592 176.576 176.094 -0.184 0.000 1.034 762 V CA 0.091 62.310 62.300 -0.136 0.000 1.045 762 V CB 0.366 32.101 31.823 -0.147 0.000 0.974 762 V HN 0.991 nan 8.190 nan 0.000 0.480 763 S N 2.546 118.073 115.700 -0.288 0.000 2.855 763 S HA 0.521 4.855 4.470 -0.227 0.000 0.308 763 S C -0.478 173.831 174.600 -0.485 0.000 1.077 763 S CA -0.759 57.253 58.200 -0.312 0.000 0.896 763 S CB 1.298 64.438 63.200 -0.101 0.000 1.339 763 S HN 0.730 nan 8.310 nan 0.000 0.602 764 D N 0.225 120.463 120.400 -0.269 0.000 3.508 764 D HA -0.138 4.366 4.640 -0.227 0.000 0.232 764 D C -1.118 174.977 176.300 -0.341 0.000 1.131 764 D CA 0.492 54.384 54.000 -0.180 0.000 1.040 764 D CB -1.057 39.696 40.800 -0.077 0.000 0.879 764 D HN 0.484 nan 8.370 nan 0.000 0.407 765 F N 0.049 119.967 119.950 -0.053 0.000 2.668 765 F HA 0.261 4.650 4.527 -0.229 0.000 0.297 765 F C 2.227 177.934 175.800 -0.156 0.000 1.124 765 F CA 0.006 57.909 58.000 -0.162 0.000 1.353 765 F CB 0.564 39.557 39.000 -0.013 0.000 0.992 765 F HN 0.331 nan 8.300 nan 0.000 0.524 766 G N 0.149 108.938 108.800 -0.019 0.000 2.422 766 G HA2 -0.197 3.627 3.960 -0.227 0.000 0.218 766 G HA3 -0.197 3.627 3.960 -0.227 0.000 0.218 766 G C 1.560 176.448 174.900 -0.021 0.000 1.146 766 G CA 0.680 45.781 45.100 0.001 0.000 0.769 766 G HN 0.126 nan 8.290 nan 0.000 0.547 767 M N 1.161 120.707 119.600 -0.089 0.000 2.502 767 M HA 0.254 4.598 4.480 -0.227 0.000 0.243 767 M C 1.008 177.231 176.300 -0.129 0.000 1.130 767 M CA -0.267 54.968 55.300 -0.108 0.000 1.055 767 M CB -0.212 32.322 32.600 -0.111 0.000 1.457 767 M HN -0.064 nan 8.290 nan 0.000 0.488 768 S N 1.763 117.396 115.700 -0.111 0.000 2.576 768 S HA 0.519 4.853 4.470 -0.227 0.000 0.272 768 S C 0.622 175.218 174.600 -0.006 0.000 1.352 768 S CA -0.072 58.111 58.200 -0.027 0.000 1.021 768 S CB 0.531 63.807 63.200 0.127 0.000 0.887 768 S HN 0.560 nan 8.310 nan 0.000 0.542 769 R N -0.215 120.296 120.500 0.019 0.000 2.533 769 R HA 0.804 5.008 4.340 -0.227 0.000 0.288 769 R C -0.838 175.487 176.300 0.041 0.000 1.039 769 R CA -0.239 55.867 56.100 0.009 0.000 0.909 769 R CB 0.081 30.366 30.300 -0.024 0.000 1.195 769 R HN 0.986 nan 8.270 nan 0.000 0.438 786 I N 3.688 124.297 120.570 0.066 0.000 2.321 786 I HA 0.332 4.366 4.170 -0.227 0.000 0.291 786 I C -2.039 174.154 176.117 0.128 0.000 0.998 786 I CA -2.188 59.170 61.300 0.096 0.000 1.227 786 I CB 1.880 39.970 38.000 0.151 0.000 1.368 786 I HN 0.438 nan 8.210 nan 0.000 0.466 787 P HA 0.065 nan 4.420 nan 0.000 0.258 787 P C 0.862 178.333 177.300 0.285 0.000 1.172 787 P CA 0.292 63.537 63.100 0.241 0.000 0.762 787 P CB 0.594 32.480 31.700 0.309 0.000 0.764 788 I N 3.432 124.114 120.570 0.188 0.000 2.226 788 I HA -0.246 3.788 4.170 -0.227 0.000 0.245 788 I C 2.253 178.416 176.117 0.077 0.000 1.100 788 I CA 1.203 62.558 61.300 0.092 0.000 1.374 788 I CB -0.315 37.693 38.000 0.013 0.000 1.057 788 I HN 0.437 nan 8.210 nan 0.000 0.413 789 R N -0.019 120.542 120.500 0.101 0.000 2.357 789 R HA -0.146 4.058 4.340 -0.227 0.000 0.202 789 R C 1.442 177.760 176.300 0.029 0.000 1.047 789 R CA 0.777 56.861 56.100 -0.026 0.000 1.034 789 R CB -0.360 29.880 30.300 -0.100 0.000 0.875 789 R HN 0.484 nan 8.270 nan 0.000 0.473 790 W N 1.541 122.932 121.300 0.152 0.000 2.940 790 W HA 0.212 4.736 4.660 -0.228 0.000 0.297 790 W C -0.246 176.407 176.519 0.224 0.000 1.149 790 W CA -0.184 57.292 57.345 0.220 0.000 1.564 790 W CB 0.699 30.262 29.460 0.172 0.000 1.010 790 W HN -0.093 nan 8.180 nan 0.000 0.578 791 T N 1.410 116.128 114.554 0.273 0.000 2.889 791 T HA 0.517 4.731 4.350 -0.227 0.000 0.291 791 T C 0.368 174.857 174.700 -0.352 0.000 0.995 791 T CA -0.343 61.784 62.100 0.045 0.000 1.092 791 T CB 2.137 71.023 68.868 0.030 0.000 0.954 791 T HN -0.036 nan 8.240 nan 0.000 0.506 792 A N 4.010 126.488 122.820 -0.571 0.000 2.366 792 A HA 0.443 4.627 4.320 -0.227 0.000 0.249 792 A C -1.261 175.781 177.584 -0.905 0.000 1.084 792 A CA -1.293 50.049 52.037 -1.158 0.000 0.794 792 A CB -0.258 18.337 19.000 -0.675 0.000 1.034 792 A HN 0.542 nan 8.150 nan 0.000 0.491 793 P HA -0.246 nan 4.420 nan 0.000 0.213 793 P C 1.464 178.479 177.300 -0.475 0.000 1.170 793 P CA 1.858 64.609 63.100 -0.582 0.000 0.902 793 P CB -0.004 31.415 31.700 -0.468 0.000 0.789 794 E N 0.304 120.194 120.200 -0.516 0.000 2.118 794 E HA -0.223 3.991 4.350 -0.227 0.000 0.195 794 E C 1.910 177.960 176.600 -0.915 0.000 0.992 794 E CA 1.968 57.883 56.400 -0.809 0.000 0.804 794 E CB -1.309 27.955 29.700 -0.728 0.000 0.741 794 E HN 0.165 nan 8.360 nan 0.000 0.458 795 A N 1.464 123.818 122.820 -0.776 0.000 1.933 795 A HA -0.067 4.117 4.320 -0.227 0.000 0.218 795 A C 2.410 179.636 177.584 -0.597 0.000 1.175 795 A CA 1.457 52.915 52.037 -0.964 0.000 0.628 795 A CB -0.528 17.670 19.000 -1.337 0.000 0.814 795 A HN 0.284 nan 8.150 nan 0.000 0.444 796 I N -0.808 119.510 120.570 -0.420 0.000 2.235 796 I HA -0.126 3.908 4.170 -0.227 0.000 0.241 796 I C 2.966 178.994 176.117 -0.149 0.000 1.085 796 I CA 0.733 61.908 61.300 -0.209 0.000 1.378 796 I CB -0.483 37.408 38.000 -0.181 0.000 1.076 796 I HN 0.333 nan 8.210 nan 0.000 0.415 797 A N 1.580 124.294 122.820 -0.176 0.000 1.837 797 A HA -0.233 3.951 4.320 -0.227 0.000 0.216 797 A C 1.355 178.996 177.584 0.094 0.000 1.210 797 A CA 2.070 54.100 52.037 -0.012 0.000 0.632 797 A CB -1.126 17.939 19.000 0.107 0.000 0.843 797 A HN 0.625 nan 8.150 nan 0.000 0.448 798 Y N -3.499 116.760 120.300 -0.068 0.000 2.685 798 Y HA 0.617 5.032 4.550 -0.226 0.000 0.339 798 Y C 0.781 176.674 175.900 -0.013 0.000 0.961 798 Y CA -0.666 57.414 58.100 -0.032 0.000 1.330 798 Y CB -1.156 37.286 38.460 -0.029 0.000 1.269 798 Y HN 0.630 nan 8.280 nan 0.000 0.566 799 R N 0.104 120.570 120.500 -0.056 0.000 3.314 799 R HA -0.281 3.923 4.340 -0.227 0.000 0.243 799 R C -0.043 176.274 176.300 0.029 0.000 0.954 799 R CA 1.465 57.592 56.100 0.046 0.000 0.645 799 R CB -2.719 27.680 30.300 0.165 0.000 1.022 799 R HN 0.525 nan 8.270 nan 0.000 0.468 800 K N 0.719 120.937 120.400 -0.302 0.000 2.257 800 K HA 0.572 4.756 4.320 -0.227 0.000 0.270 800 K C -1.274 175.157 176.600 -0.282 0.000 1.098 800 K CA -1.193 54.967 56.287 -0.211 0.000 0.943 800 K CB -0.115 32.179 32.500 -0.345 0.000 1.316 800 K HN 0.298 nan 8.250 nan 0.000 0.447 801 F N 2.684 122.604 119.950 -0.050 0.000 2.404 801 F HA 0.448 4.839 4.527 -0.228 0.000 0.354 801 F C 0.890 176.705 175.800 0.026 0.000 1.122 801 F CA -0.124 57.871 58.000 -0.010 0.000 1.080 801 F CB 1.737 40.746 39.000 0.015 0.000 1.131 801 F HN 0.575 nan 8.300 nan 0.000 0.471 802 T N -2.335 112.323 114.554 0.174 0.000 2.681 802 T HA 0.260 4.474 4.350 -0.227 0.000 0.296 802 T C 0.791 175.596 174.700 0.176 0.000 1.157 802 T CA -0.124 62.066 62.100 0.149 0.000 1.025 802 T CB 1.049 69.971 68.868 0.090 0.000 1.441 802 T HN 0.369 nan 8.240 nan 0.000 0.504 803 S N -0.007 115.795 115.700 0.171 0.000 2.474 803 S HA 0.049 4.383 4.470 -0.227 0.000 0.235 803 S C 2.213 176.914 174.600 0.169 0.000 0.997 803 S CA 0.757 59.104 58.200 0.245 0.000 0.949 803 S CB -1.008 62.338 63.200 0.244 0.000 0.766 803 S HN 1.112 nan 8.310 nan 0.000 0.517 804 A N 2.235 125.109 122.820 0.089 0.000 1.968 804 A HA 0.040 4.224 4.320 -0.227 0.000 0.217 804 A C 2.446 180.081 177.584 0.084 0.000 1.169 804 A CA 1.470 53.528 52.037 0.036 0.000 0.638 804 A CB -0.953 18.066 19.000 0.031 0.000 0.812 804 A HN 0.756 nan 8.150 nan 0.000 0.446 805 S N -0.152 115.604 115.700 0.093 0.000 2.461 805 S HA -0.094 4.240 4.470 -0.227 0.000 0.228 805 S C 1.189 175.935 174.600 0.243 0.000 1.005 805 S CA 1.041 59.295 58.200 0.091 0.000 0.942 805 S CB -0.269 62.877 63.200 -0.091 0.000 0.776 805 S HN 0.465 nan 8.310 nan 0.000 0.514 806 D N 1.653 122.232 120.400 0.298 0.000 2.183 806 D HA 0.041 4.545 4.640 -0.227 0.000 0.203 806 D C 2.022 178.595 176.300 0.455 0.000 0.969 806 D CA 0.545 54.805 54.000 0.433 0.000 0.842 806 D CB -0.277 40.843 40.800 0.534 0.000 0.957 806 D HN 0.292 nan 8.370 nan 0.000 0.484 807 V N 0.829 120.822 119.914 0.131 0.000 2.343 807 V HA -0.196 3.788 4.120 -0.227 0.000 0.247 807 V C 2.194 178.390 176.094 0.171 0.000 1.051 807 V CA 1.214 63.407 62.300 -0.179 0.000 1.036 807 V CB -0.427 31.140 31.823 -0.427 0.000 0.654 807 V HN 0.393 nan 8.190 nan 0.000 0.451 808 W N 0.993 122.351 121.300 0.096 0.000 2.358 808 W HA -0.188 4.336 4.660 -0.228 0.000 0.303 808 W C 2.503 179.219 176.519 0.328 0.000 1.208 808 W CA 2.039 59.522 57.345 0.230 0.000 1.274 808 W CB -0.528 29.047 29.460 0.191 0.000 1.138 808 W HN 0.314 nan 8.180 nan 0.000 0.515 809 S N -0.059 116.023 115.700 0.635 0.000 2.356 809 S HA -0.268 4.066 4.470 -0.227 0.000 0.223 809 S C 1.528 176.411 174.600 0.471 0.000 1.032 809 S CA 1.654 60.204 58.200 0.583 0.000 1.005 809 S CB -1.158 62.337 63.200 0.493 0.000 0.867 809 S HN 0.393 nan 8.310 nan 0.000 0.449 810 Y N 2.508 122.990 120.300 0.302 0.000 2.193 810 Y HA -0.164 4.248 4.550 -0.231 0.000 0.285 810 Y C 2.328 178.286 175.900 0.098 0.000 1.166 810 Y CA 1.251 59.481 58.100 0.217 0.000 1.181 810 Y CB -0.971 37.652 38.460 0.272 0.000 0.976 810 Y HN 0.230 nan 8.280 nan 0.000 0.520 811 G N 0.731 109.550 108.800 0.031 0.000 2.446 811 G HA2 -0.269 3.555 3.960 -0.227 0.000 0.217 811 G HA3 -0.269 3.555 3.960 -0.227 0.000 0.217 811 G C 1.557 176.475 174.900 0.029 0.000 1.168 811 G CA 1.365 46.256 45.100 -0.348 0.000 0.771 811 G HN 0.398 nan 8.290 nan 0.000 0.551 812 I N 0.854 121.656 120.570 0.387 0.000 2.226 812 I HA -0.100 3.934 4.170 -0.227 0.000 0.245 812 I C 2.972 179.231 176.117 0.237 0.000 1.100 812 I CA 0.613 62.088 61.300 0.293 0.000 1.374 812 I CB -1.296 36.711 38.000 0.012 0.000 1.057 812 I HN 0.034 nan 8.210 nan 0.000 0.413 813 V N 0.806 120.838 119.914 0.197 0.000 2.332 813 V HA -0.303 3.681 4.120 -0.227 0.000 0.248 813 V C 2.691 178.757 176.094 -0.046 0.000 1.055 813 V CA 1.728 64.097 62.300 0.114 0.000 1.038 813 V CB -0.491 31.332 31.823 -0.001 0.000 0.651 813 V HN 0.340 nan 8.190 nan 0.000 0.450 814 M N -1.858 117.607 119.600 -0.226 0.000 2.082 814 M HA -0.272 4.072 4.480 -0.227 0.000 0.258 814 M C 2.058 178.315 176.300 -0.071 0.000 1.069 814 M CA 2.511 57.664 55.300 -0.245 0.000 1.102 814 M CB -0.516 31.880 32.600 -0.339 0.000 1.336 814 M HN 0.546 nan 8.290 nan 0.000 0.404 815 W N 1.609 122.842 121.300 -0.111 0.000 2.358 815 W HA -0.193 4.331 4.660 -0.226 0.000 0.303 815 W C 2.096 178.570 176.519 -0.076 0.000 1.208 815 W CA 1.853 59.167 57.345 -0.052 0.000 1.274 815 W CB -0.095 29.377 29.460 0.019 0.000 1.138 815 W HN 0.224 nan 8.180 nan 0.000 0.515 816 E N -0.540 119.776 120.200 0.193 0.000 2.077 816 E HA -0.241 3.973 4.350 -0.227 0.000 0.193 816 E C 2.066 178.615 176.600 -0.084 0.000 0.989 816 E CA 1.873 58.335 56.400 0.104 0.000 0.800 816 E CB -0.645 29.197 29.700 0.237 0.000 0.746 816 E HN 0.155 nan 8.360 nan 0.000 0.452 817 V N 1.506 121.354 119.914 -0.109 0.000 2.223 817 V HA -0.284 3.700 4.120 -0.227 0.000 0.244 817 V C 2.259 178.127 176.094 -0.376 0.000 1.045 817 V CA 1.629 63.811 62.300 -0.197 0.000 1.000 817 V CB -0.401 31.318 31.823 -0.173 0.000 0.635 817 V HN 0.334 nan 8.190 nan 0.000 0.445 818 M N 1.038 120.426 119.600 -0.353 0.000 2.446 818 M HA -0.066 4.278 4.480 -0.227 0.000 0.263 818 M C 1.996 178.029 176.300 -0.445 0.000 1.066 818 M CA 1.790 56.852 55.300 -0.396 0.000 1.087 818 M CB -1.521 30.903 32.600 -0.293 0.000 1.406 818 M HN 0.662 nan 8.290 nan 0.000 0.459 819 S N -2.383 113.025 115.700 -0.487 0.000 2.554 819 S HA 0.102 4.436 4.470 -0.227 0.000 0.226 819 S C 0.128 174.675 174.600 -0.088 0.000 0.980 819 S CA -0.595 57.358 58.200 -0.412 0.000 0.939 819 S CB -0.411 62.241 63.200 -0.914 0.000 0.832 819 S HN 0.430 nan 8.310 nan 0.000 0.486 820 Y N 1.292 121.514 120.300 -0.131 0.000 3.234 820 Y HA -0.116 4.294 4.550 -0.234 0.000 0.207 820 Y C 1.235 177.124 175.900 -0.019 0.000 1.316 820 Y CA 0.690 58.758 58.100 -0.054 0.000 1.309 820 Y CB -1.854 36.570 38.460 -0.060 0.000 1.408 820 Y HN 0.804 nan 8.280 nan 0.000 0.544 821 G N 0.152 109.003 108.800 0.085 0.000 2.171 821 G HA2 -0.303 3.521 3.960 -0.227 0.000 0.238 821 G HA3 -0.303 3.521 3.960 -0.227 0.000 0.238 821 G C -0.066 174.926 174.900 0.153 0.000 1.039 821 G CA 0.079 45.260 45.100 0.135 0.000 0.759 821 G HN 0.600 nan 8.290 nan 0.000 0.501 822 E N -0.407 119.859 120.200 0.111 0.000 2.331 822 E HA 0.456 4.670 4.350 -0.227 0.000 0.272 822 E C 0.932 177.709 176.600 0.294 0.000 1.036 822 E CA -0.949 55.555 56.400 0.174 0.000 0.864 822 E CB 0.441 30.179 29.700 0.063 0.000 1.035 822 E HN 0.326 nan 8.360 nan 0.000 0.408 823 R N 4.779 125.404 120.500 0.208 0.000 2.446 823 R HA 0.082 4.286 4.340 -0.227 0.000 0.314 823 R C -2.401 173.747 176.300 -0.252 0.000 1.003 823 R CA -0.924 55.230 56.100 0.090 0.000 1.018 823 R CB 0.308 30.684 30.300 0.127 0.000 0.945 823 R HN 0.233 nan 8.270 nan 0.000 0.419 824 P HA 0.005 nan 4.420 nan 0.000 0.267 824 P C -0.947 175.820 177.300 -0.889 0.000 1.205 824 P CA 0.296 62.699 63.100 -1.162 0.000 0.765 824 P CB 0.198 31.207 31.700 -1.152 0.000 0.828 825 Y N 0.311 119.891 120.300 -1.199 0.000 4.753 825 Y HA -0.336 4.079 4.550 -0.226 0.000 0.232 825 Y C 1.288 177.158 175.900 -0.051 0.000 1.029 825 Y CA 0.912 58.685 58.100 -0.545 0.000 1.996 825 Y CB -2.911 35.347 38.460 -0.335 0.000 1.602 825 Y HN 0.479 nan 8.280 nan 0.000 0.621 826 W N 0.123 121.438 121.300 0.024 0.000 1.575 826 W HA -0.440 4.085 4.660 -0.225 0.000 0.264 826 W C 1.861 178.419 176.519 0.064 0.000 0.946 826 W CA 1.739 59.125 57.345 0.069 0.000 0.932 826 W CB -1.512 27.992 29.460 0.074 0.000 0.875 826 W HN 0.418 nan 8.180 nan 0.000 0.567 827 D N 1.402 122.014 120.400 0.353 0.000 2.392 827 D HA -0.025 4.479 4.640 -0.227 0.000 0.228 827 D C 0.991 177.371 176.300 0.133 0.000 1.003 827 D CA 0.778 54.890 54.000 0.187 0.000 0.917 827 D CB -0.328 40.551 40.800 0.132 0.000 0.890 827 D HN 0.148 nan 8.370 nan 0.000 0.532 828 M N 1.476 121.170 119.600 0.158 0.000 2.252 828 M HA 0.008 4.352 4.480 -0.227 0.000 0.333 828 M C 0.878 177.195 176.300 0.028 0.000 1.111 828 M CA -0.039 55.305 55.300 0.074 0.000 1.140 828 M CB 1.109 33.751 32.600 0.070 0.000 1.538 828 M HN -0.025 nan 8.290 nan 0.000 0.448 829 S N 1.884 117.579 115.700 -0.009 0.000 2.617 829 S HA 0.226 4.560 4.470 -0.227 0.000 0.269 829 S C 0.782 175.348 174.600 -0.057 0.000 1.292 829 S CA -0.917 57.273 58.200 -0.017 0.000 1.010 829 S CB 0.826 64.015 63.200 -0.017 0.000 0.944 829 S HN 0.696 nan 8.310 nan 0.000 0.536 830 N N 1.157 119.830 118.700 -0.045 0.000 2.137 830 N HA -0.172 4.432 4.740 -0.227 0.000 0.190 830 N C 1.647 177.097 175.510 -0.101 0.000 1.017 830 N CA 1.560 54.565 53.050 -0.075 0.000 0.859 830 N CB -0.626 37.841 38.487 -0.033 0.000 1.002 830 N HN 0.759 nan 8.380 nan 0.000 0.428 831 Q N 1.077 120.835 119.800 -0.071 0.000 2.119 831 Q HA -0.074 4.130 4.340 -0.227 0.000 0.201 831 Q C 1.114 177.059 176.000 -0.091 0.000 0.972 831 Q CA 1.306 57.066 55.803 -0.070 0.000 0.847 831 Q CB -0.121 28.590 28.738 -0.046 0.000 0.903 831 Q HN 0.271 nan 8.270 nan 0.000 0.433 832 D N -0.986 119.357 120.400 -0.095 0.000 2.117 832 D HA -0.132 4.372 4.640 -0.227 0.000 0.197 832 D C 1.853 178.052 176.300 -0.168 0.000 0.987 832 D CA 1.242 55.176 54.000 -0.111 0.000 0.829 832 D CB -0.136 40.608 40.800 -0.093 0.000 0.961 832 D HN 0.144 nan 8.370 nan 0.000 0.460 833 V N 1.511 121.277 119.914 -0.247 0.000 2.295 833 V HA -0.233 3.751 4.120 -0.227 0.000 0.246 833 V C 2.589 178.501 176.094 -0.303 0.000 1.049 833 V CA 1.175 63.212 62.300 -0.438 0.000 1.024 833 V CB -0.418 30.985 31.823 -0.701 0.000 0.648 833 V HN 0.169 nan 8.190 nan 0.000 0.447 834 I N -0.025 120.414 120.570 -0.218 0.000 2.127 834 I HA -0.308 3.726 4.170 -0.227 0.000 0.241 834 I C 2.620 178.676 176.117 -0.102 0.000 1.075 834 I CA 2.063 63.271 61.300 -0.153 0.000 1.334 834 I CB -0.481 37.448 38.000 -0.119 0.000 1.040 834 I HN 0.263 nan 8.210 nan 0.000 0.405 835 K N 1.572 121.920 120.400 -0.087 0.000 2.032 835 K HA -0.163 4.021 4.320 -0.227 0.000 0.209 835 K C 2.063 178.642 176.600 -0.036 0.000 1.048 835 K CA 1.904 58.159 56.287 -0.055 0.000 0.927 835 K CB -0.572 31.895 32.500 -0.055 0.000 0.712 835 K HN 0.297 nan 8.250 nan 0.000 0.441 836 A N 1.005 123.790 122.820 -0.059 0.000 1.892 836 A HA -0.170 4.014 4.320 -0.227 0.000 0.218 836 A C 2.153 179.804 177.584 0.111 0.000 1.188 836 A CA 1.858 53.892 52.037 -0.006 0.000 0.631 836 A CB -0.706 18.241 19.000 -0.088 0.000 0.822 836 A HN 0.346 nan 8.150 nan 0.000 0.447 837 I N 0.054 120.662 120.570 0.064 0.000 2.286 837 I HA -0.160 3.874 4.170 -0.227 0.000 0.248 837 I C 2.301 178.476 176.117 0.096 0.000 1.115 837 I CA 1.301 62.668 61.300 0.111 0.000 1.392 837 I CB -1.328 36.728 38.000 0.093 0.000 1.065 837 I HN 0.351 nan 8.210 nan 0.000 0.418 838 E N 0.745 120.970 120.200 0.042 0.000 2.153 838 E HA -0.193 4.021 4.350 -0.227 0.000 0.194 838 E C 1.895 178.526 176.600 0.052 0.000 0.988 838 E CA 0.808 57.230 56.400 0.037 0.000 0.811 838 E CB -0.106 29.598 29.700 0.007 0.000 0.746 838 E HN 0.579 nan 8.360 nan 0.000 0.466 839 E N -0.734 119.502 120.200 0.060 0.000 2.482 839 E HA 0.034 4.248 4.350 -0.227 0.000 0.196 839 E C 0.938 177.593 176.600 0.092 0.000 1.047 839 E CA 0.439 56.878 56.400 0.066 0.000 0.869 839 E CB 0.257 29.992 29.700 0.058 0.000 0.836 839 E HN 0.350 nan 8.360 nan 0.000 0.520 840 G N 0.969 109.836 108.800 0.113 0.000 2.179 840 G HA2 -0.301 3.523 3.960 -0.227 0.000 0.220 840 G HA3 -0.301 3.523 3.960 -0.227 0.000 0.220 840 G C -0.166 174.810 174.900 0.126 0.000 0.990 840 G CA -0.031 45.134 45.100 0.109 0.000 0.646 840 G HN 0.341 nan 8.290 nan 0.000 0.517 841 Y N 2.533 122.858 120.300 0.042 0.000 2.397 841 Y HA 0.652 5.065 4.550 -0.227 0.000 0.335 841 Y C 0.467 176.386 175.900 0.033 0.000 1.213 841 Y CA -0.288 57.840 58.100 0.045 0.000 1.391 841 Y CB 0.583 39.068 38.460 0.042 0.000 1.293 841 Y HN 0.195 nan 8.280 nan 0.000 0.557 842 R N 5.503 125.456 120.500 -0.912 0.000 2.698 842 R HA 0.354 4.558 4.340 -0.227 0.000 0.275 842 R C -1.342 174.408 176.300 -0.917 0.000 1.001 842 R CA -1.187 54.488 56.100 -0.708 0.000 0.896 842 R CB 1.520 31.685 30.300 -0.226 0.000 1.218 842 R HN 0.849 nan 8.270 nan 0.000 0.462 843 L N 4.586 125.329 121.223 -0.799 0.000 2.559 843 L HA 0.055 4.259 4.340 -0.227 0.000 0.282 843 L C -1.439 175.474 176.870 0.072 0.000 1.232 843 L CA -0.697 53.808 54.840 -0.559 0.000 0.885 843 L CB 0.107 41.445 42.059 -1.200 0.000 1.131 843 L HN 0.255 nan 8.230 nan 0.000 0.498 844 P HA 0.182 nan 4.420 nan 0.000 0.274 844 P C -2.677 174.735 177.300 0.186 0.000 1.256 844 P CA -1.655 61.572 63.100 0.212 0.000 0.795 844 P CB -0.007 31.839 31.700 0.243 0.000 1.038 845 P HA 0.271 nan 4.420 nan 0.000 0.276 845 P C -2.431 174.823 177.300 -0.077 0.000 1.243 845 P CA -1.487 61.392 63.100 -0.368 0.000 0.768 845 P CB -0.820 30.500 31.700 -0.633 0.000 0.856 846 P HA 0.096 nan 4.420 nan 0.000 0.268 846 P C 0.462 177.703 177.300 -0.098 0.000 1.208 846 P CA 0.028 63.014 63.100 -0.190 0.000 0.777 846 P CB 0.295 31.743 31.700 -0.421 0.000 0.875 847 M N 2.864 122.432 119.600 -0.054 0.000 2.260 847 M HA -0.071 4.273 4.480 -0.227 0.000 0.348 847 M C 0.070 176.355 176.300 -0.024 0.000 1.342 847 M CA 1.104 56.389 55.300 -0.025 0.000 1.040 847 M CB -0.250 32.348 32.600 -0.003 0.000 1.810 847 M HN 0.420 nan 8.290 nan 0.000 0.453 848 D N 1.248 121.636 120.400 -0.019 0.000 3.079 848 D HA -0.192 4.311 4.640 -0.227 0.000 0.214 848 D C -0.260 176.027 176.300 -0.022 0.000 1.145 848 D CA 0.745 54.738 54.000 -0.011 0.000 0.958 848 D CB -1.970 38.835 40.800 0.009 0.000 1.117 848 D HN 0.722 nan 8.370 nan 0.000 0.416 849 C N 1.874 121.148 119.300 -0.043 0.000 2.499 849 C HA 0.409 4.733 4.460 -0.227 0.000 0.386 849 C C -1.786 173.188 174.990 -0.025 0.000 1.293 849 C CA -1.391 57.598 59.018 -0.049 0.000 1.884 849 C CB -0.112 27.583 27.740 -0.074 0.000 2.509 849 C HN -0.003 nan 8.230 nan 0.000 0.566 850 P HA 0.090 nan 4.420 nan 0.000 0.264 850 P C 0.973 178.281 177.300 0.014 0.000 1.183 850 P CA 0.330 63.427 63.100 -0.004 0.000 0.763 850 P CB 0.377 32.072 31.700 -0.009 0.000 0.807 851 I N 2.109 122.690 120.570 0.019 0.000 2.151 851 I HA -0.351 3.683 4.170 -0.227 0.000 0.243 851 I C 2.192 178.335 176.117 0.043 0.000 1.080 851 I CA 2.032 63.358 61.300 0.044 0.000 1.339 851 I CB -0.751 37.267 38.000 0.030 0.000 1.039 851 I HN 0.411 nan 8.210 nan 0.000 0.409 852 A N 0.892 123.719 122.820 0.011 0.000 1.908 852 A HA -0.186 3.998 4.320 -0.227 0.000 0.218 852 A C 2.336 179.903 177.584 -0.029 0.000 1.181 852 A CA 1.565 53.596 52.037 -0.011 0.000 0.627 852 A CB -0.850 18.141 19.000 -0.014 0.000 0.818 852 A HN 0.404 nan 8.150 nan 0.000 0.445 853 L N -1.661 119.550 121.223 -0.020 0.000 2.027 853 L HA -0.202 4.001 4.340 -0.227 0.000 0.206 853 L C 2.732 179.564 176.870 -0.065 0.000 1.074 853 L CA 1.717 56.530 54.840 -0.046 0.000 0.745 853 L CB -0.718 41.317 42.059 -0.041 0.000 0.898 853 L HN 0.647 nan 8.230 nan 0.000 0.433 854 H N -0.220 118.793 119.070 -0.096 0.000 2.387 854 H HA -0.234 4.186 4.556 -0.228 0.000 0.299 854 H C 2.261 177.506 175.328 -0.139 0.000 1.090 854 H CA 1.928 57.917 56.048 -0.097 0.000 1.332 854 H CB 0.372 30.117 29.762 -0.028 0.000 1.386 854 H HN 0.260 nan 8.280 nan 0.000 0.516 855 Q N 0.822 120.509 119.800 -0.189 0.000 2.124 855 Q HA -0.110 4.094 4.340 -0.227 0.000 0.202 855 Q C 2.397 178.227 176.000 -0.284 0.000 0.977 855 Q CA 1.139 56.803 55.803 -0.232 0.000 0.850 855 Q CB -0.546 28.133 28.738 -0.098 0.000 0.901 855 Q HN 0.434 nan 8.270 nan 0.000 0.429 856 L N -0.429 120.651 121.223 -0.238 0.000 2.131 856 L HA -0.090 4.114 4.340 -0.227 0.000 0.210 856 L C 1.966 178.588 176.870 -0.415 0.000 1.092 856 L CA 1.758 56.452 54.840 -0.243 0.000 0.759 856 L CB -0.406 41.560 42.059 -0.155 0.000 0.903 856 L HN 0.350 nan 8.230 nan 0.000 0.435 857 M N -1.782 117.466 119.600 -0.587 0.000 2.132 857 M HA -0.195 4.149 4.480 -0.227 0.000 0.263 857 M C 2.140 177.680 176.300 -1.266 0.000 1.065 857 M CA 1.545 56.181 55.300 -1.106 0.000 1.122 857 M CB -0.363 31.534 32.600 -1.171 0.000 1.365 857 M HN 0.223 nan 8.290 nan 0.000 0.411 858 L N -0.001 120.760 121.223 -0.770 0.000 2.042 858 L HA -0.259 3.945 4.340 -0.227 0.000 0.210 858 L C 2.035 178.715 176.870 -0.318 0.000 1.076 858 L CA 1.073 55.665 54.840 -0.414 0.000 0.749 858 L CB -0.957 40.917 42.059 -0.309 0.000 0.893 858 L HN 0.328 nan 8.230 nan 0.000 0.432 859 D N -0.243 119.966 120.400 -0.319 0.000 2.097 859 D HA -0.174 4.330 4.640 -0.227 0.000 0.195 859 D C 2.226 178.380 176.300 -0.244 0.000 0.989 859 D CA 1.447 55.316 54.000 -0.218 0.000 0.827 859 D CB -0.425 40.264 40.800 -0.185 0.000 0.966 859 D HN 0.387 nan 8.370 nan 0.000 0.456 860 C N 0.365 119.423 119.300 -0.403 0.000 2.409 860 C HA -0.127 4.197 4.460 -0.227 0.000 0.284 860 C C 1.615 176.381 174.990 -0.374 0.000 1.354 860 C CA -0.046 58.734 59.018 -0.397 0.000 1.787 860 C CB -1.015 26.397 27.740 -0.548 0.000 1.900 860 C HN 0.435 nan 8.230 nan 0.000 0.520 861 W N 0.688 121.668 121.300 -0.532 0.000 3.194 861 W HA 0.322 4.845 4.660 -0.228 0.000 0.408 861 W C 0.641 176.923 176.519 -0.396 0.000 1.072 861 W CA -0.776 55.950 57.345 -1.030 0.000 1.953 861 W CB -1.220 27.552 29.460 -1.148 0.000 1.091 861 W HN 0.460 nan 8.180 nan 0.000 0.699 862 Q N 1.003 120.854 119.800 0.086 0.000 2.337 862 Q HA -0.039 4.165 4.340 -0.227 0.000 0.270 862 Q C 1.761 177.962 176.000 0.335 0.000 1.002 862 Q CA 0.225 56.126 55.803 0.163 0.000 0.888 862 Q CB 1.423 30.209 28.738 0.081 0.000 1.222 862 Q HN -0.205 nan 8.270 nan 0.000 0.400 863 K N 2.478 123.043 120.400 0.274 0.000 2.001 863 K HA -0.233 3.951 4.320 -0.227 0.000 0.214 863 K C 0.227 176.927 176.600 0.167 0.000 1.050 863 K CA 1.717 58.147 56.287 0.239 0.000 0.934 863 K CB -0.095 32.494 32.500 0.148 0.000 0.718 863 K HN 0.487 nan 8.250 nan 0.000 0.443 864 E N 0.851 121.125 120.200 0.123 0.000 2.104 864 E HA -0.000 4.214 4.350 -0.227 0.000 0.278 864 E C 0.822 177.479 176.600 0.095 0.000 1.127 864 E CA 0.096 56.551 56.400 0.091 0.000 0.897 864 E CB 0.411 30.149 29.700 0.065 0.000 1.043 864 E HN 0.328 nan 8.360 nan 0.000 0.410 865 R N 2.917 123.470 120.500 0.088 0.000 2.139 865 R HA -0.218 3.986 4.340 -0.227 0.000 0.243 865 R C 1.490 177.821 176.300 0.051 0.000 1.145 865 R CA 1.936 58.084 56.100 0.079 0.000 0.976 865 R CB -0.607 29.721 30.300 0.047 0.000 0.866 865 R HN 0.502 nan 8.270 nan 0.000 0.449 866 S N 0.085 115.812 115.700 0.044 0.000 2.447 866 S HA -0.093 4.241 4.470 -0.227 0.000 0.233 866 S C 0.986 175.597 174.600 0.018 0.000 1.006 866 S CA 1.155 59.372 58.200 0.028 0.000 0.957 866 S CB 0.064 63.281 63.200 0.029 0.000 0.773 866 S HN 0.379 nan 8.310 nan 0.000 0.507 867 D N 1.231 121.646 120.400 0.025 0.000 2.348 867 D HA 0.153 4.657 4.640 -0.227 0.000 0.211 867 D C 0.579 176.876 176.300 -0.005 0.000 0.998 867 D CA 0.189 54.196 54.000 0.012 0.000 0.873 867 D CB -0.009 40.804 40.800 0.022 0.000 0.925 867 D HN 0.509 nan 8.370 nan 0.000 0.524 868 R N 1.831 122.332 120.500 0.000 0.000 2.594 868 R HA 0.221 4.425 4.340 -0.227 0.000 0.272 868 R C -2.124 174.129 176.300 -0.078 0.000 1.074 868 R CA -1.145 54.934 56.100 -0.035 0.000 1.105 868 R CB -0.004 30.292 30.300 -0.007 0.000 1.008 868 R HN 0.031 nan 8.270 nan 0.000 0.472 869 P HA 0.069 nan 4.420 nan 0.000 0.272 869 P C -0.970 176.219 177.300 -0.186 0.000 1.223 869 P CA -0.248 62.775 63.100 -0.129 0.000 0.784 869 P CB 0.730 32.350 31.700 -0.134 0.000 0.923 870 K N 1.201 121.518 120.400 -0.139 0.000 2.154 870 K HA 0.232 4.416 4.320 -0.227 0.000 0.264 870 K C 1.010 177.512 176.600 -0.163 0.000 1.008 870 K CA -0.228 55.974 56.287 -0.141 0.000 0.937 870 K CB -0.443 32.032 32.500 -0.042 0.000 1.002 870 K HN 0.251 nan 8.250 nan 0.000 0.469 871 F N 0.464 120.357 119.950 -0.095 0.000 2.250 871 F HA -0.128 4.264 4.527 -0.225 0.000 0.301 871 F C 2.058 177.781 175.800 -0.128 0.000 1.077 871 F CA 1.953 59.857 58.000 -0.160 0.000 1.348 871 F CB -0.609 38.295 39.000 -0.160 0.000 1.040 871 F HN 0.794 nan 8.300 nan 0.000 0.509 872 G N -1.045 107.809 108.800 0.090 0.000 2.408 872 G HA2 -0.209 3.615 3.960 -0.227 0.000 0.217 872 G HA3 -0.209 3.615 3.960 -0.227 0.000 0.217 872 G C 1.513 176.419 174.900 0.010 0.000 1.150 872 G CA 0.434 45.561 45.100 0.045 0.000 0.776 872 G HN 0.352 nan 8.290 nan 0.000 0.542 873 Q N -0.269 119.521 119.800 -0.015 0.000 2.172 873 Q HA 0.085 4.289 4.340 -0.227 0.000 0.200 873 Q C 2.553 178.530 176.000 -0.039 0.000 0.964 873 Q CA 0.627 56.412 55.803 -0.030 0.000 0.855 873 Q CB -0.115 28.595 28.738 -0.047 0.000 0.918 873 Q HN 0.519 nan 8.270 nan 0.000 0.444 874 I N 0.003 120.538 120.570 -0.059 0.000 2.202 874 I HA -0.244 3.790 4.170 -0.227 0.000 0.242 874 I C 2.166 178.270 176.117 -0.021 0.000 1.091 874 I CA 0.897 62.160 61.300 -0.062 0.000 1.368 874 I CB -0.293 37.619 38.000 -0.147 0.000 1.058 874 I HN 0.026 nan 8.210 nan 0.000 0.410 875 V N 1.021 120.927 119.914 -0.014 0.000 2.407 875 V HA -0.286 3.698 4.120 -0.227 0.000 0.248 875 V C 2.138 178.237 176.094 0.008 0.000 1.055 875 V CA 2.284 64.587 62.300 0.004 0.000 1.049 875 V CB -0.982 30.847 31.823 0.010 0.000 0.662 875 V HN 0.458 nan 8.190 nan 0.000 0.455 876 N N -0.150 118.552 118.700 0.003 0.000 2.106 876 N HA -0.151 4.453 4.740 -0.227 0.000 0.188 876 N C 1.876 177.385 175.510 -0.001 0.000 1.029 876 N CA 1.668 54.719 53.050 0.002 0.000 0.848 876 N CB -0.194 38.292 38.487 -0.001 0.000 1.007 876 N HN 0.361 nan 8.380 nan 0.000 0.423 877 M N -0.105 119.490 119.600 -0.007 0.000 2.108 877 M HA -0.166 4.178 4.480 -0.227 0.000 0.261 877 M C 1.861 178.160 176.300 -0.003 0.000 1.066 877 M CA 1.277 56.571 55.300 -0.010 0.000 1.107 877 M CB -0.366 32.221 32.600 -0.021 0.000 1.356 877 M HN 0.226 nan 8.290 nan 0.000 0.406 878 L N -0.462 120.766 121.223 0.008 0.000 2.093 878 L HA -0.224 3.980 4.340 -0.227 0.000 0.208 878 L C 2.077 178.953 176.870 0.009 0.000 1.085 878 L CA 0.934 55.782 54.840 0.014 0.000 0.755 878 L CB -0.857 41.224 42.059 0.037 0.000 0.904 878 L HN 0.326 nan 8.230 nan 0.000 0.435 879 D N 0.564 120.969 120.400 0.009 0.000 2.097 879 D HA -0.176 4.328 4.640 -0.227 0.000 0.195 879 D C 2.108 178.409 176.300 0.003 0.000 0.989 879 D CA 1.274 55.278 54.000 0.006 0.000 0.827 879 D CB 0.019 40.823 40.800 0.007 0.000 0.966 879 D HN 0.311 nan 8.370 nan 0.000 0.456 880 K N 0.246 120.647 120.400 0.001 0.000 2.280 880 K HA -0.041 4.143 4.320 -0.227 0.000 0.202 880 K C 2.223 178.822 176.600 -0.002 0.000 1.047 880 K CA 0.342 56.628 56.287 -0.001 0.000 0.942 880 K CB 0.092 32.590 32.500 -0.003 0.000 0.739 880 K HN 0.176 nan 8.250 nan 0.000 0.457 881 L N 0.308 121.530 121.223 -0.002 0.000 2.162 881 L HA -0.064 4.140 4.340 -0.227 0.000 0.205 881 L C 2.168 179.037 176.870 -0.002 0.000 1.086 881 L CA 0.756 55.594 54.840 -0.003 0.000 0.778 881 L CB -0.216 41.840 42.059 -0.005 0.000 0.928 881 L HN 0.112 nan 8.230 nan 0.000 0.446 882 I N 0.006 120.576 120.570 -0.000 0.000 2.233 882 I HA -0.257 3.777 4.170 -0.227 0.000 0.243 882 I C 3.325 179.443 176.117 0.001 0.000 1.093 882 I CA 1.223 62.523 61.300 0.000 0.000 1.380 882 I CB -0.636 37.365 38.000 0.001 0.000 1.067 882 I HN 0.191 nan 8.210 nan 0.000 0.413 883 R N 1.203 121.703 120.500 0.001 0.000 2.105 883 R HA -0.112 4.092 4.340 -0.227 0.000 0.239 883 R C 0.853 177.154 176.300 0.001 0.000 1.135 883 R CA 1.920 58.021 56.100 0.001 0.000 0.967 883 R CB -1.711 28.590 30.300 0.001 0.000 0.861 883 R HN 0.510 nan 8.270 nan 0.000 0.442 884 N N -0.260 118.440 118.700 0.000 0.000 2.976 884 N HA 0.254 4.858 4.740 -0.227 0.000 0.255 884 N C -2.363 173.148 175.510 0.000 0.000 1.312 884 N CA -1.702 51.348 53.050 0.000 0.000 0.897 884 N CB 1.812 40.299 38.487 -0.001 0.000 1.184 884 N HN 0.116 nan 8.380 nan 0.000 0.497 885 P HA -0.187 nan 4.420 nan 0.000 0.217 885 P C 0.707 178.008 177.300 0.002 0.000 1.151 885 P CA 1.131 64.233 63.100 0.003 0.000 0.849 885 P CB 0.269 31.972 31.700 0.005 0.000 0.787 886 N N -0.836 117.866 118.700 0.002 0.000 2.443 886 N HA -0.089 4.515 4.740 -0.227 0.000 0.184 886 N C 1.402 176.912 175.510 0.000 0.000 1.037 886 N CA 1.418 54.469 53.050 0.002 0.000 0.896 886 N CB -0.498 37.990 38.487 0.002 0.000 0.959 886 N HN 0.294 nan 8.380 nan 0.000 0.442 887 S N -0.499 115.200 115.700 -0.001 0.000 2.603 887 S HA 0.140 4.474 4.470 -0.227 0.000 0.220 887 S C 0.930 175.528 174.600 -0.003 0.000 0.967 887 S CA -0.062 58.137 58.200 -0.002 0.000 0.920 887 S CB 0.042 63.240 63.200 -0.003 0.000 0.773 887 S HN 0.093 nan 8.310 nan 0.000 0.529 888 L N 0.000 121.222 121.223 -0.002 0.000 2.949 888 L HA 0.000 4.204 4.340 -0.227 0.000 0.249 888 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 888 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 888 L HN 0.000 nan 8.230 nan 0.000 0.502