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 2e6e_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDXXXXX XXXXXXIAHP DATA SEQUENCE VRAYPHPXXX XXPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLXXX DATA SEQUENCE XXXXXXXXXX VAAAKQGYLF GLSAAAFSVP XXXEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.115 0.000 1.140 1 M CA 0.000 55.364 55.300 0.106 0.000 0.988 1 M CB 0.000 32.667 32.600 0.112 0.000 1.302 2 R N 0.963 121.550 120.500 0.144 0.000 2.393 2 R HA 0.787 5.127 4.340 -0.000 0.000 0.315 2 R C -1.516 174.878 176.300 0.158 0.000 0.952 2 R CA -0.567 55.659 56.100 0.210 0.000 0.842 2 R CB 1.817 32.332 30.300 0.357 0.000 1.163 2 R HN 0.636 nan 8.270 nan 0.000 0.450 3 I N 4.135 124.736 120.570 0.052 0.000 2.389 3 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 3 I C -0.162 175.966 176.117 0.018 0.000 0.999 3 I CA -0.725 60.591 61.300 0.026 0.000 1.129 3 I CB 1.857 39.837 38.000 -0.034 0.000 1.288 3 I HN 0.380 nan 8.210 nan 0.000 0.444 4 L N 7.764 129.046 121.223 0.098 0.000 2.281 4 L HA 0.504 4.844 4.340 -0.000 0.000 0.285 4 L C -0.895 175.978 176.870 0.005 0.000 1.074 4 L CA -0.404 54.500 54.840 0.106 0.000 0.817 4 L CB 1.191 43.359 42.059 0.182 0.000 1.168 4 L HN 0.335 nan 8.230 nan 0.000 0.434 5 V N 4.666 124.531 119.914 -0.082 0.000 2.409 5 V HA 0.493 4.613 4.120 -0.000 0.000 0.291 5 V C 0.145 176.142 176.094 -0.161 0.000 1.020 5 V CA -0.306 61.898 62.300 -0.160 0.000 0.848 5 V CB 1.764 33.399 31.823 -0.312 0.000 0.990 5 V HN 0.866 nan 8.190 nan 0.000 0.430 6 T N 4.336 118.817 114.554 -0.123 0.000 2.804 6 T HA 0.661 5.011 4.350 -0.000 0.000 0.290 6 T C -0.738 173.883 174.700 -0.131 0.000 1.099 6 T CA -0.394 61.637 62.100 -0.115 0.000 1.011 6 T CB 1.981 70.833 68.868 -0.026 0.000 1.291 6 T HN 1.013 nan 8.240 nan 0.000 0.523 7 N N -0.553 118.075 118.700 -0.119 0.000 3.316 7 N HA 0.454 5.194 4.740 -0.000 0.000 0.300 7 N C -0.745 174.734 175.510 -0.052 0.000 1.567 7 N CA -0.814 52.179 53.050 -0.096 0.000 0.821 7 N CB 1.072 39.464 38.487 -0.158 0.000 1.748 7 N HN 0.330 nan 8.380 nan 0.000 0.603 8 D N -1.060 119.321 120.400 -0.032 0.000 2.454 8 D HA 0.086 4.726 4.640 -0.000 0.000 0.214 8 D C -0.073 176.223 176.300 -0.006 0.000 1.088 8 D CA 0.611 54.605 54.000 -0.010 0.000 0.855 8 D CB 0.157 40.961 40.800 0.007 0.000 1.025 8 D HN 0.500 nan 8.370 nan 0.000 0.502 9 D N 0.276 120.668 120.400 -0.013 0.000 2.348 9 D HA 0.334 4.974 4.640 -0.000 0.000 0.211 9 D C 1.010 177.313 176.300 0.005 0.000 0.998 9 D CA 0.652 54.657 54.000 0.008 0.000 0.873 9 D CB 0.670 41.483 40.800 0.022 0.000 0.925 9 D HN 0.192 nan 8.370 nan 0.000 0.524 10 G N 0.478 109.254 108.800 -0.041 0.000 2.662 10 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.686 10 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.686 10 G C 0.398 175.221 174.900 -0.130 0.000 1.271 10 G CA -0.578 44.483 45.100 -0.066 0.000 0.816 10 G HN 0.193 nan 8.290 nan 0.000 0.608 11 I N -0.051 120.373 120.570 -0.243 0.000 2.730 11 I HA -0.155 4.015 4.170 -0.000 0.000 0.266 11 I C 1.466 177.440 176.117 -0.239 0.000 1.228 11 I CA 1.446 62.533 61.300 -0.356 0.000 1.445 11 I CB -0.061 37.555 38.000 -0.640 0.000 1.102 11 I HN 0.505 nan 8.210 nan 0.000 0.464 12 Y N -1.080 119.310 120.300 0.150 0.000 2.555 12 Y HA 0.284 4.834 4.550 -0.000 0.000 0.259 12 Y C 1.102 177.120 175.900 0.197 0.000 1.179 12 Y CA -0.428 57.801 58.100 0.215 0.000 1.230 12 Y CB -0.084 38.458 38.460 0.137 0.000 1.146 12 Y HN -0.079 nan 8.280 nan 0.000 0.526 13 S N 1.610 117.436 115.700 0.209 0.000 2.499 13 S HA 0.175 4.645 4.470 -0.000 0.000 0.275 13 S C -1.621 173.052 174.600 0.122 0.000 1.257 13 S CA -1.404 56.870 58.200 0.123 0.000 1.050 13 S CB 1.047 64.251 63.200 0.008 0.000 0.937 13 S HN 0.025 nan 8.310 nan 0.000 0.490 14 P HA 0.019 nan 4.420 nan 0.000 0.217 14 P C 1.601 178.691 177.300 -0.350 0.000 1.150 14 P CA 1.022 64.162 63.100 0.066 0.000 0.832 14 P CB -0.193 31.589 31.700 0.137 0.000 0.787 15 G N 0.281 108.812 108.800 -0.448 0.000 2.503 15 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.221 15 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.221 15 G C 1.467 176.045 174.900 -0.537 0.000 1.131 15 G CA 0.836 45.506 45.100 -0.717 0.000 0.756 15 G HN 0.260 nan 8.290 nan 0.000 0.572 16 L N -0.893 120.055 121.223 -0.459 0.000 2.056 16 L HA 0.117 4.457 4.340 -0.000 0.000 0.207 16 L C 2.481 178.881 176.870 -0.784 0.000 1.078 16 L CA 1.486 55.942 54.840 -0.641 0.000 0.749 16 L CB -0.492 41.080 42.059 -0.812 0.000 0.901 16 L HN 0.408 nan 8.230 nan 0.000 0.433 17 W N -0.786 120.347 121.300 -0.278 0.000 2.518 17 W HA 0.108 4.767 4.660 -0.000 0.000 0.273 17 W C 2.463 178.823 176.519 -0.264 0.000 1.247 17 W CA 0.729 57.925 57.345 -0.248 0.000 1.288 17 W CB -0.514 28.877 29.460 -0.116 0.000 1.107 17 W HN 0.227 nan 8.180 nan 0.000 0.586 18 A N 0.261 122.939 122.820 -0.237 0.000 1.898 18 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 18 A C 1.987 179.450 177.584 -0.203 0.000 1.181 18 A CA 1.107 53.009 52.037 -0.225 0.000 0.620 18 A CB -0.864 17.807 19.000 -0.549 0.000 0.819 18 A HN 0.290 nan 8.150 nan 0.000 0.442 19 L N -0.677 120.350 121.223 -0.327 0.000 2.093 19 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 19 L C 2.822 179.477 176.870 -0.357 0.000 1.085 19 L CA 1.708 56.331 54.840 -0.361 0.000 0.755 19 L CB -0.731 41.075 42.059 -0.422 0.000 0.904 19 L HN 0.443 nan 8.230 nan 0.000 0.435 20 A N 0.360 122.910 122.820 -0.450 0.000 1.902 20 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 20 A C 2.028 179.319 177.584 -0.487 0.000 1.181 20 A CA 1.765 53.410 52.037 -0.654 0.000 0.623 20 A CB -0.462 17.897 19.000 -1.068 0.000 0.818 20 A HN 0.607 nan 8.150 nan 0.000 0.443 21 E N 0.674 120.776 120.200 -0.164 0.000 2.047 21 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 21 E C 1.898 178.564 176.600 0.109 0.000 0.987 21 E CA 1.926 58.453 56.400 0.211 0.000 0.799 21 E CB -0.705 29.142 29.700 0.245 0.000 0.752 21 E HN 0.393 nan 8.360 nan 0.000 0.449 22 A N 1.179 124.018 122.820 0.033 0.000 1.883 22 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 22 A C 2.509 180.180 177.584 0.144 0.000 1.186 22 A CA 2.312 54.394 52.037 0.074 0.000 0.624 22 A CB -1.199 17.821 19.000 0.034 0.000 0.822 22 A HN 0.508 nan 8.150 nan 0.000 0.444 23 A N 0.158 123.001 122.820 0.038 0.000 2.119 23 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 23 A C 2.300 179.971 177.584 0.145 0.000 1.153 23 A CA 1.759 53.857 52.037 0.101 0.000 0.692 23 A CB -0.811 18.143 19.000 -0.076 0.000 0.799 23 A HN 1.005 nan 8.150 nan 0.000 0.458 24 S N -0.686 115.082 115.700 0.112 0.000 2.474 24 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 24 S C 1.502 176.142 174.600 0.066 0.000 0.997 24 S CA 1.008 59.293 58.200 0.142 0.000 0.949 24 S CB -0.261 63.130 63.200 0.319 0.000 0.766 24 S HN 0.553 nan 8.310 nan 0.000 0.517 25 Q N -0.101 119.716 119.800 0.029 0.000 2.435 25 Q HA 0.224 4.564 4.340 -0.000 0.000 0.207 25 Q C 0.540 176.299 176.000 -0.402 0.000 0.956 25 Q CA 0.714 56.394 55.803 -0.205 0.000 0.917 25 Q CB -0.372 28.165 28.738 -0.335 0.000 0.997 25 Q HN 0.793 nan 8.270 nan 0.000 0.497 26 F N -1.030 118.921 119.950 0.002 0.000 2.728 26 F HA 0.441 4.968 4.527 -0.000 0.000 0.314 26 F C 1.098 176.906 175.800 0.012 0.000 1.094 26 F CA 0.088 58.095 58.000 0.011 0.000 1.217 26 F CB 1.323 40.335 39.000 0.020 0.000 1.056 26 F HN -0.031 nan 8.300 nan 0.000 0.577 27 G N -0.110 108.779 108.800 0.148 0.000 2.349 27 G HA2 0.278 4.237 3.960 -0.000 0.000 0.294 27 G HA3 0.278 4.237 3.960 -0.000 0.000 0.294 27 G C -1.693 173.209 174.900 0.004 0.000 1.380 27 G CA -0.973 44.175 45.100 0.080 0.000 0.811 27 G HN -0.078 nan 8.290 nan 0.000 0.519 28 E N -0.766 119.402 120.200 -0.053 0.000 2.313 28 E HA 0.420 4.770 4.350 -0.000 0.000 0.276 28 E C -0.350 175.938 176.600 -0.520 0.000 1.031 28 E CA -0.402 55.862 56.400 -0.228 0.000 0.857 28 E CB 2.360 31.954 29.700 -0.177 0.000 1.040 28 E HN 0.606 nan 8.360 nan 0.000 0.408 29 V N 4.505 124.057 119.914 -0.604 0.000 2.487 29 V HA 0.539 4.659 4.120 -0.000 0.000 0.298 29 V C -1.599 173.961 176.094 -0.890 0.000 1.028 29 V CA -0.545 61.361 62.300 -0.657 0.000 0.860 29 V CB 0.468 32.108 31.823 -0.305 0.000 0.991 29 V HN 0.478 nan 8.190 nan 0.000 0.427 30 F N 4.938 124.713 119.950 -0.292 0.000 2.482 30 F HA 0.729 5.256 4.527 -0.000 0.000 0.331 30 F C 0.111 175.628 175.800 -0.471 0.000 1.115 30 F CA -0.965 56.637 58.000 -0.663 0.000 0.955 30 F CB 2.003 40.073 39.000 -1.551 0.000 1.136 30 F HN 0.325 nan 8.300 nan 0.000 0.452 31 V N 2.357 122.170 119.914 -0.167 0.000 2.547 31 V HA 0.832 4.952 4.120 -0.000 0.000 0.299 31 V C -0.319 175.882 176.094 0.178 0.000 1.040 31 V CA -0.775 61.479 62.300 -0.077 0.000 0.913 31 V CB 1.593 33.313 31.823 -0.171 0.000 0.992 31 V HN 0.911 nan 8.190 nan 0.000 0.449 32 A N 3.838 126.737 122.820 0.130 0.000 2.745 32 A HA 0.842 5.162 4.320 -0.000 0.000 0.301 32 A C -0.289 177.327 177.584 0.053 0.000 1.188 32 A CA -0.065 52.101 52.037 0.215 0.000 0.746 32 A CB 0.829 20.007 19.000 0.296 0.000 1.207 32 A HN 1.196 nan 8.150 nan 0.000 0.432 33 A N 3.294 126.111 122.820 -0.005 0.000 2.320 33 A HA 0.973 5.293 4.320 -0.000 0.000 0.334 33 A C -2.906 174.653 177.584 -0.042 0.000 1.147 33 A CA -1.992 49.997 52.037 -0.080 0.000 0.820 33 A CB 1.000 19.880 19.000 -0.200 0.000 1.218 33 A HN 0.455 nan 8.150 nan 0.000 0.482 34 P HA 0.193 nan 4.420 nan 0.000 0.291 34 P C -1.230 176.058 177.300 -0.020 0.000 1.340 34 P CA -0.022 63.071 63.100 -0.012 0.000 0.799 34 P CB 1.032 32.731 31.700 -0.001 0.000 0.917 48 A N 4.140 127.040 122.820 0.134 0.000 1.936 48 A HA -0.126 4.194 4.320 -0.000 0.000 0.254 48 A C -0.468 177.181 177.584 0.108 0.000 1.352 48 A CA 1.532 53.602 52.037 0.055 0.000 0.724 48 A CB -1.567 17.450 19.000 0.030 0.000 1.196 48 A HN 1.065 nan 8.150 nan 0.000 0.283 49 H N 0.803 119.861 119.070 -0.019 0.000 3.012 49 H HA 0.815 5.371 4.556 -0.000 0.000 0.367 49 H C -2.779 172.531 175.328 -0.031 0.000 1.211 49 H CA -1.434 54.602 56.048 -0.020 0.000 1.139 49 H CB 0.887 30.642 29.762 -0.013 0.000 1.838 49 H HN 0.444 nan 8.280 nan 0.000 0.550 50 P HA 0.386 nan 4.420 nan 0.000 0.278 50 P C -0.749 176.542 177.300 -0.015 0.000 1.238 50 P CA -0.610 62.460 63.100 -0.051 0.000 0.794 50 P CB 1.777 33.469 31.700 -0.012 0.000 0.955 51 V N 2.957 122.826 119.914 -0.076 0.000 2.668 51 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 51 V C 0.116 176.144 176.094 -0.110 0.000 1.071 51 V CA -0.749 61.519 62.300 -0.053 0.000 0.894 51 V CB 1.995 33.776 31.823 -0.069 0.000 1.008 51 V HN 0.538 nan 8.190 nan 0.000 0.425 52 R N 2.493 122.932 120.500 -0.101 0.000 2.428 52 R HA 0.890 5.230 4.340 -0.000 0.000 0.294 52 R C -0.357 175.775 176.300 -0.280 0.000 1.000 52 R CA -0.337 55.630 56.100 -0.221 0.000 0.960 52 R CB 1.935 32.146 30.300 -0.148 0.000 1.076 52 R HN 0.878 nan 8.270 nan 0.000 0.475 53 A N 2.656 125.180 122.820 -0.493 0.000 2.459 53 A HA 0.561 4.881 4.320 -0.000 0.000 0.296 53 A C -1.766 175.582 177.584 -0.394 0.000 1.039 53 A CA -0.613 51.230 52.037 -0.322 0.000 0.698 53 A CB 0.931 19.776 19.000 -0.258 0.000 1.261 53 A HN 0.691 nan 8.150 nan 0.000 0.405 54 Y N 2.312 122.805 120.300 0.320 0.000 2.425 54 Y HA 0.537 5.087 4.550 -0.000 0.000 0.344 54 Y C -2.162 173.956 175.900 0.363 0.000 0.969 54 Y CA -2.406 55.905 58.100 0.351 0.000 1.052 54 Y CB 2.438 41.020 38.460 0.204 0.000 1.215 54 Y HN 0.510 nan 8.280 nan 0.000 0.451 55 P HA -0.070 nan 4.420 nan 0.000 0.264 55 P C -0.996 176.353 177.300 0.082 0.000 1.183 55 P CA 0.803 63.795 63.100 -0.181 0.000 0.763 55 P CB 0.864 32.495 31.700 -0.113 0.000 0.807 56 H N 3.340 122.386 119.070 -0.039 0.000 2.768 56 H HA 0.536 5.092 4.556 -0.000 0.000 0.371 56 H C -2.169 173.189 175.328 0.050 0.000 1.151 56 H CA -1.733 54.348 56.048 0.055 0.000 1.165 56 H CB 1.780 31.602 29.762 0.100 0.000 1.722 56 H HN 0.297 nan 8.280 nan 0.000 0.543 64 H N 3.166 121.871 119.070 -0.609 0.000 2.469 64 H HA 0.672 5.228 4.556 -0.000 0.000 0.342 64 H C -1.439 173.463 175.328 -0.709 0.000 1.115 64 H CA -0.432 55.330 56.048 -0.477 0.000 1.204 64 H CB 1.009 30.631 29.762 -0.234 0.000 1.492 64 H HN 0.189 nan 8.280 nan 0.000 0.499 65 F N 3.664 123.248 119.950 -0.610 0.000 2.565 65 F HA 0.378 4.905 4.527 -0.000 0.000 0.313 65 F C -2.132 173.449 175.800 -0.365 0.000 1.091 65 F CA -2.217 55.599 58.000 -0.306 0.000 0.915 65 F CB 1.624 40.593 39.000 -0.051 0.000 1.208 65 F HN 0.422 nan 8.300 nan 0.000 0.453 66 P HA 0.498 nan 4.420 nan 0.000 0.271 66 P C -1.144 176.282 177.300 0.210 0.000 1.218 66 P CA -0.163 63.064 63.100 0.212 0.000 0.780 66 P CB 1.031 32.966 31.700 0.391 0.000 0.901 67 A N 1.638 124.578 122.820 0.200 0.000 2.601 67 A HA 0.719 5.039 4.320 -0.000 0.000 0.291 67 A C -2.062 175.557 177.584 0.057 0.000 1.075 67 A CA -0.395 51.794 52.037 0.255 0.000 0.671 67 A CB 0.898 20.090 19.000 0.321 0.000 1.277 67 A HN 0.418 nan 8.150 nan 0.000 0.417 68 Y N -0.180 120.319 120.300 0.332 0.000 2.492 68 Y HA 0.636 5.186 4.550 0.000 0.000 0.346 68 Y C 0.268 176.253 175.900 0.141 0.000 0.997 68 Y CA -0.473 57.769 58.100 0.237 0.000 1.025 68 Y CB 2.212 40.773 38.460 0.168 0.000 1.263 68 Y HN 0.795 nan 8.280 nan 0.000 0.454 69 R N 2.327 123.007 120.500 0.301 0.000 2.265 69 R HA 0.712 5.052 4.340 -0.000 0.000 0.319 69 R C -1.889 174.508 176.300 0.160 0.000 1.006 69 R CA -0.463 55.727 56.100 0.151 0.000 0.880 69 R CB 0.874 31.288 30.300 0.190 0.000 1.077 69 R HN 0.536 nan 8.270 nan 0.000 0.454 70 V N 5.663 125.629 119.914 0.087 0.000 2.407 70 V HA 0.263 4.382 4.120 -0.000 0.000 0.291 70 V C 0.219 176.340 176.094 0.045 0.000 1.018 70 V CA -0.819 61.512 62.300 0.051 0.000 0.842 70 V CB 1.393 33.238 31.823 0.037 0.000 0.996 70 V HN 0.722 nan 8.190 nan 0.000 0.426 71 R N 3.642 124.170 120.500 0.046 0.000 4.559 71 R HA 0.469 4.809 4.340 -0.000 0.000 0.177 71 R C 0.425 176.753 176.300 0.046 0.000 1.875 71 R CA 0.631 56.767 56.100 0.059 0.000 1.509 71 R CB -0.535 29.812 30.300 0.079 0.000 1.395 71 R HN 0.938 nan 8.270 nan 0.000 0.830 72 G N -0.740 108.085 108.800 0.043 0.000 2.634 72 G HA2 0.222 4.182 3.960 -0.000 0.000 0.309 72 G HA3 0.222 4.182 3.960 -0.000 0.000 0.309 72 G C -0.814 174.108 174.900 0.037 0.000 1.299 72 G CA -0.321 44.808 45.100 0.049 0.000 0.798 72 G HN 0.266 nan 8.290 nan 0.000 0.490 73 T N -1.359 113.216 114.554 0.037 0.000 2.788 73 T HA 0.491 4.841 4.350 -0.000 0.000 0.280 73 T C -1.683 173.035 174.700 0.030 0.000 0.984 73 T CA -1.051 61.063 62.100 0.023 0.000 0.972 73 T CB 1.847 70.721 68.868 0.008 0.000 1.039 73 T HN 0.104 nan 8.240 nan 0.000 0.530 74 P HA -0.015 nan 4.420 nan 0.000 0.218 74 P C 1.618 178.938 177.300 0.034 0.000 1.148 74 P CA 1.407 64.519 63.100 0.020 0.000 0.822 74 P CB -0.321 31.385 31.700 0.010 0.000 0.784 75 A N -0.127 122.711 122.820 0.030 0.000 1.902 75 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 75 A C 1.985 179.621 177.584 0.085 0.000 1.181 75 A CA 1.985 54.044 52.037 0.035 0.000 0.623 75 A CB -1.306 17.702 19.000 0.014 0.000 0.818 75 A HN 0.100 nan 8.150 nan 0.000 0.443 76 D N -0.433 120.023 120.400 0.094 0.000 2.144 76 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 76 D C 2.034 178.381 176.300 0.078 0.000 0.978 76 D CA 1.325 55.391 54.000 0.110 0.000 0.833 76 D CB -0.605 40.267 40.800 0.119 0.000 0.961 76 D HN 0.446 nan 8.370 nan 0.000 0.470 77 C N 0.458 119.800 119.300 0.069 0.000 2.413 77 C HA -0.078 4.381 4.460 -0.000 0.000 0.277 77 C C 2.945 177.999 174.990 0.107 0.000 1.265 77 C CA 0.179 59.240 59.018 0.073 0.000 1.752 77 C CB -0.814 26.962 27.740 0.060 0.000 1.998 77 C HN 0.164 nan 8.230 nan 0.000 0.489 78 V N 1.381 121.370 119.914 0.125 0.000 2.270 78 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 78 V C 2.745 178.973 176.094 0.224 0.000 1.043 78 V CA 2.252 64.658 62.300 0.177 0.000 1.014 78 V CB -1.337 30.591 31.823 0.176 0.000 0.645 78 V HN 0.582 nan 8.190 nan 0.000 0.447 79 A N -0.323 122.655 122.820 0.264 0.000 1.883 79 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 79 A C 2.232 179.838 177.584 0.037 0.000 1.186 79 A CA 1.684 53.839 52.037 0.197 0.000 0.624 79 A CB -0.532 18.593 19.000 0.208 0.000 0.822 79 A HN 0.383 nan 8.150 nan 0.000 0.444 80 L N -0.601 120.631 121.223 0.015 0.000 2.027 80 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 80 L C 2.773 179.610 176.870 -0.055 0.000 1.074 80 L CA 2.113 56.916 54.840 -0.061 0.000 0.745 80 L CB -1.927 40.068 42.059 -0.106 0.000 0.898 80 L HN 0.464 nan 8.230 nan 0.000 0.433 81 G N -0.206 108.621 108.800 0.044 0.000 2.469 81 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 81 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 81 G C 1.709 176.692 174.900 0.138 0.000 1.150 81 G CA 0.748 45.951 45.100 0.171 0.000 0.763 81 G HN 0.361 nan 8.290 nan 0.000 0.561 82 L N -0.555 120.723 121.223 0.093 0.000 2.201 82 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 82 L C 2.615 179.456 176.870 -0.047 0.000 1.105 82 L CA 1.123 55.986 54.840 0.037 0.000 0.775 82 L CB -0.458 41.594 42.059 -0.010 0.000 0.913 82 L HN 0.346 nan 8.230 nan 0.000 0.440 83 H N 0.018 118.991 119.070 -0.162 0.000 2.372 83 H HA -0.077 4.479 4.556 -0.000 0.000 0.301 83 H C 2.155 177.329 175.328 -0.257 0.000 1.065 83 H CA 1.141 57.069 56.048 -0.201 0.000 1.364 83 H CB 0.425 30.060 29.762 -0.210 0.000 1.406 83 H HN 0.148 nan 8.280 nan 0.000 0.521 84 L N 0.427 121.421 121.223 -0.380 0.000 2.044 84 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 84 L C 1.209 177.679 176.870 -0.667 0.000 1.075 84 L CA 1.341 55.795 54.840 -0.643 0.000 0.747 84 L CB -0.816 40.670 42.059 -0.954 0.000 0.903 84 L HN 0.162 nan 8.230 nan 0.000 0.435 85 F N 0.024 119.857 119.950 -0.196 0.000 2.980 85 F HA 0.431 4.958 4.527 -0.000 0.000 0.299 85 F C 1.574 177.172 175.800 -0.335 0.000 1.211 85 F CA -0.165 57.614 58.000 -0.370 0.000 1.328 85 F CB -0.941 37.763 39.000 -0.494 0.000 1.154 85 F HN 0.168 nan 8.300 nan 0.000 0.528 86 G N 2.260 110.968 108.800 -0.155 0.000 2.586 86 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.308 86 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.308 86 G C -2.319 172.548 174.900 -0.055 0.000 1.317 86 G CA -0.997 44.031 45.100 -0.119 0.000 0.922 86 G HN 0.292 nan 8.290 nan 0.000 0.551 87 P HA 0.414 nan 4.420 nan 0.000 0.270 87 P C 0.042 177.380 177.300 0.064 0.000 1.223 87 P CA 0.867 63.971 63.100 0.008 0.000 0.785 87 P CB 1.243 32.949 31.700 0.008 0.000 0.923 88 V N -1.241 118.723 119.914 0.082 0.000 3.049 88 V HA 0.418 4.538 4.120 -0.000 0.000 0.309 88 V C -0.099 176.051 176.094 0.093 0.000 1.148 88 V CA -0.500 61.880 62.300 0.133 0.000 0.990 88 V CB 2.087 34.013 31.823 0.172 0.000 1.039 88 V HN 0.328 nan 8.190 nan 0.000 0.430 89 D N 1.993 122.452 120.400 0.097 0.000 2.392 89 D HA 0.415 5.055 4.640 -0.000 0.000 0.206 89 D C -0.168 176.157 176.300 0.041 0.000 1.046 89 D CA 0.600 54.640 54.000 0.067 0.000 0.865 89 D CB 0.936 41.785 40.800 0.081 0.000 0.969 89 D HN 0.495 nan 8.370 nan 0.000 0.509 90 L N 0.315 121.572 121.223 0.057 0.000 2.513 90 L HA 0.449 4.789 4.340 -0.000 0.000 0.261 90 L C -1.927 174.977 176.870 0.057 0.000 0.945 90 L CA -0.912 53.947 54.840 0.032 0.000 0.848 90 L CB 2.073 44.172 42.059 0.067 0.000 1.334 90 L HN -0.282 nan 8.230 nan 0.000 0.407 91 V N 5.444 125.387 119.914 0.048 0.000 2.495 91 V HA 0.596 4.716 4.120 -0.000 0.000 0.298 91 V C -0.352 175.791 176.094 0.083 0.000 1.031 91 V CA -0.476 61.866 62.300 0.071 0.000 0.871 91 V CB 1.594 33.469 31.823 0.087 0.000 0.988 91 V HN 0.634 nan 8.190 nan 0.000 0.432 92 L N 3.420 124.682 121.223 0.066 0.000 2.365 92 L HA 0.704 5.044 4.340 -0.000 0.000 0.273 92 L C -0.175 176.724 176.870 0.047 0.000 1.000 92 L CA -0.289 54.606 54.840 0.091 0.000 0.819 92 L CB 2.221 44.292 42.059 0.020 0.000 1.284 92 L HN 0.664 nan 8.230 nan 0.000 0.418 93 S N 1.287 117.050 115.700 0.105 0.000 2.532 93 S HA 0.950 5.420 4.470 -0.000 0.000 0.299 93 S C -0.264 174.387 174.600 0.084 0.000 1.105 93 S CA 0.290 58.520 58.200 0.050 0.000 1.018 93 S CB 1.622 64.855 63.200 0.054 0.000 1.021 93 S HN 1.048 nan 8.310 nan 0.000 0.483 94 G N 1.842 110.635 108.800 -0.011 0.000 2.315 94 G HA2 0.041 4.001 3.960 -0.000 0.000 0.296 94 G HA3 0.041 4.001 3.960 -0.000 0.000 0.296 94 G C -1.365 173.452 174.900 -0.138 0.000 1.289 94 G CA -0.376 44.727 45.100 0.006 0.000 0.996 94 G HN 1.109 nan 8.290 nan 0.000 0.487 95 V N 1.457 121.293 119.914 -0.130 0.000 2.470 95 V HA 0.254 4.374 4.120 -0.000 0.000 0.276 95 V C 0.783 176.919 176.094 0.069 0.000 1.040 95 V CA -0.125 62.213 62.300 0.063 0.000 1.008 95 V CB 0.521 32.446 31.823 0.170 0.000 0.990 95 V HN 0.582 nan 8.190 nan 0.000 0.477 96 N N 4.479 123.239 118.700 0.100 0.000 2.530 96 N HA 0.444 5.184 4.740 -0.000 0.000 0.273 96 N C -0.268 175.302 175.510 0.101 0.000 1.173 96 N CA -0.527 52.568 53.050 0.074 0.000 0.967 96 N CB 0.877 39.399 38.487 0.060 0.000 1.109 96 N HN 0.542 nan 8.380 nan 0.000 0.453 112 A N 3.018 125.825 122.820 -0.021 0.000 2.425 112 A HA 0.756 5.076 4.320 -0.000 0.000 0.249 112 A C 1.526 179.106 177.584 -0.007 0.000 1.084 112 A CA 0.550 52.582 52.037 -0.008 0.000 0.781 112 A CB 0.969 19.968 19.000 -0.002 0.000 1.019 112 A HN 1.931 nan 8.150 nan 0.000 0.490 113 A N 2.677 125.501 122.820 0.007 0.000 1.873 113 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 113 A C 2.451 180.050 177.584 0.026 0.000 1.193 113 A CA 2.820 54.868 52.037 0.018 0.000 0.629 113 A CB -1.231 17.785 19.000 0.027 0.000 0.826 113 A HN 1.804 nan 8.150 nan 0.000 0.447 114 A N -0.428 122.414 122.820 0.037 0.000 1.883 114 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 114 A C 2.123 179.738 177.584 0.052 0.000 1.186 114 A CA 2.049 54.118 52.037 0.054 0.000 0.624 114 A CB -0.524 18.512 19.000 0.059 0.000 0.822 114 A HN 0.591 nan 8.150 nan 0.000 0.444 115 K N -1.070 119.343 120.400 0.023 0.000 2.057 115 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 115 K C 2.385 178.980 176.600 -0.007 0.000 1.049 115 K CA 1.596 57.897 56.287 0.023 0.000 0.931 115 K CB -0.152 32.343 32.500 -0.010 0.000 0.714 115 K HN 0.509 nan 8.250 nan 0.000 0.440 116 Q N 0.775 120.530 119.800 -0.076 0.000 2.030 116 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 116 Q C 2.033 177.880 176.000 -0.255 0.000 0.986 116 Q CA 2.254 57.914 55.803 -0.238 0.000 0.843 116 Q CB -0.881 27.750 28.738 -0.178 0.000 0.904 116 Q HN 0.329 nan 8.270 nan 0.000 0.420 117 G N -0.790 107.994 108.800 -0.027 0.000 2.476 117 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 117 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 117 G C 1.372 176.317 174.900 0.075 0.000 1.164 117 G CA 1.066 46.218 45.100 0.087 0.000 0.768 117 G HN 0.528 nan 8.290 nan 0.000 0.560 118 Y N 0.758 121.023 120.300 -0.058 0.000 2.293 118 Y HA 0.070 4.620 4.550 -0.000 0.000 0.291 118 Y C 2.616 178.485 175.900 -0.052 0.000 1.137 118 Y CA 0.960 59.029 58.100 -0.052 0.000 1.202 118 Y CB -0.016 38.414 38.460 -0.050 0.000 0.990 118 Y HN 0.090 nan 8.280 nan 0.000 0.537 119 L N -1.080 120.105 121.223 -0.063 0.000 2.275 119 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 119 L C 1.437 178.253 176.870 -0.091 0.000 1.119 119 L CA 1.071 55.827 54.840 -0.141 0.000 0.790 119 L CB -0.468 41.440 42.059 -0.251 0.000 0.919 119 L HN 0.284 nan 8.230 nan 0.000 0.443 120 F N -0.824 119.089 119.950 -0.063 0.000 2.765 120 F HA 0.157 4.684 4.527 -0.000 0.000 0.302 120 F C 1.714 177.448 175.800 -0.109 0.000 1.111 120 F CA 0.231 58.193 58.000 -0.064 0.000 1.359 120 F CB 0.479 39.461 39.000 -0.031 0.000 1.097 120 F HN 0.232 nan 8.300 nan 0.000 0.577 121 G N 0.911 109.688 108.800 -0.038 0.000 2.176 121 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.232 121 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.232 121 G C 0.137 174.940 174.900 -0.162 0.000 0.986 121 G CA -0.312 44.701 45.100 -0.145 0.000 0.643 121 G HN 0.188 nan 8.290 nan 0.000 0.522 122 L N 1.103 122.264 121.223 -0.103 0.000 2.399 122 L HA 0.663 5.003 4.340 -0.000 0.000 0.265 122 L C 0.957 177.750 176.870 -0.129 0.000 1.089 122 L CA -0.799 53.994 54.840 -0.079 0.000 0.802 122 L CB 1.352 43.418 42.059 0.011 0.000 1.180 122 L HN 0.094 nan 8.230 nan 0.000 0.454 123 S N 0.332 115.907 115.700 -0.208 0.000 2.592 123 S HA 0.701 5.171 4.470 -0.000 0.000 0.271 123 S C -0.140 174.246 174.600 -0.358 0.000 1.326 123 S CA -0.468 57.421 58.200 -0.519 0.000 1.024 123 S CB 1.389 63.971 63.200 -1.031 0.000 0.921 123 S HN 0.707 nan 8.310 nan 0.000 0.527 124 A N 0.871 123.481 122.820 -0.350 0.000 2.604 124 A HA 0.831 5.151 4.320 -0.000 0.000 0.295 124 A C -1.274 176.392 177.584 0.135 0.000 1.067 124 A CA -0.439 51.582 52.037 -0.027 0.000 0.683 124 A CB 1.154 20.195 19.000 0.068 0.000 1.281 124 A HN 1.190 nan 8.150 nan 0.000 0.407 125 A N 0.034 122.981 122.820 0.211 0.000 2.549 125 A HA 0.963 5.283 4.320 -0.000 0.000 0.297 125 A C -0.425 177.288 177.584 0.215 0.000 1.061 125 A CA 0.060 52.236 52.037 0.232 0.000 0.690 125 A CB 1.334 20.532 19.000 0.330 0.000 1.287 125 A HN 2.558 nan 8.150 nan 0.000 0.402 126 A N 0.765 123.643 122.820 0.096 0.000 2.342 126 A HA 0.842 5.162 4.320 -0.000 0.000 0.323 126 A C -1.404 176.194 177.584 0.024 0.000 1.125 126 A CA -0.332 51.779 52.037 0.123 0.000 0.785 126 A CB 0.447 19.480 19.000 0.056 0.000 1.221 126 A HN 0.784 nan 8.150 nan 0.000 0.463 127 F N 1.736 121.702 119.950 0.027 0.000 2.449 127 F HA 0.611 5.137 4.527 -0.000 0.000 0.342 127 F C 0.681 176.502 175.800 0.035 0.000 1.127 127 F CA -0.001 58.021 58.000 0.036 0.000 0.975 127 F CB 2.398 41.421 39.000 0.039 0.000 1.146 127 F HN 0.620 nan 8.300 nan 0.000 0.444 128 S N 2.419 118.210 115.700 0.152 0.000 2.540 128 S HA 0.742 5.212 4.470 -0.000 0.000 0.275 128 S C -1.789 172.865 174.600 0.089 0.000 1.123 128 S CA -0.838 57.431 58.200 0.114 0.000 0.907 128 S CB 1.756 64.992 63.200 0.059 0.000 1.081 128 S HN 0.578 nan 8.310 nan 0.000 0.476 129 V N 4.444 124.415 119.914 0.094 0.000 2.350 129 V HA 0.643 4.762 4.120 -0.000 0.000 0.285 129 V C -2.222 173.883 176.094 0.018 0.000 1.014 129 V CA -1.842 60.487 62.300 0.048 0.000 0.831 129 V CB 1.155 33.011 31.823 0.055 0.000 1.000 129 V HN 1.003 nan 8.190 nan 0.000 0.433 135 V N 2.985 122.883 119.914 -0.026 0.000 2.498 135 V HA 0.633 4.753 4.120 -0.000 0.000 0.279 135 V C -2.227 173.814 176.094 -0.089 0.000 1.048 135 V CA -1.018 61.269 62.300 -0.022 0.000 0.967 135 V CB 0.876 32.707 31.823 0.013 0.000 0.988 135 V HN 0.556 nan 8.190 nan 0.000 0.473 136 P HA 0.223 nan 4.420 nan 0.000 0.276 136 P C -1.080 175.923 177.300 -0.496 0.000 1.230 136 P CA 0.015 62.879 63.100 -0.393 0.000 0.776 136 P CB 0.938 32.281 31.700 -0.596 0.000 0.888 137 D N 2.217 122.389 120.400 -0.380 0.000 2.411 137 D HA 0.110 4.750 4.640 -0.000 0.000 0.225 137 D C 0.133 176.264 176.300 -0.281 0.000 1.156 137 D CA -0.554 53.312 54.000 -0.223 0.000 0.874 137 D CB -0.343 40.399 40.800 -0.097 0.000 1.034 137 D HN 0.151 nan 8.370 nan 0.000 0.502 138 F N 2.210 122.199 119.950 0.065 0.000 2.802 138 F HA 0.127 4.654 4.527 -0.000 0.000 0.300 138 F C 2.141 177.988 175.800 0.078 0.000 1.168 138 F CA 0.196 58.242 58.000 0.076 0.000 1.433 138 F CB 0.171 39.216 39.000 0.075 0.000 1.115 138 F HN 0.502 nan 8.300 nan 0.000 0.582 139 A N 0.079 122.994 122.820 0.159 0.000 1.878 139 A HA 0.129 4.449 4.320 -0.000 0.000 0.213 139 A C 2.514 180.163 177.584 0.108 0.000 1.192 139 A CA 1.208 53.320 52.037 0.124 0.000 0.619 139 A CB -1.264 17.788 19.000 0.087 0.000 0.837 139 A HN 0.346 nan 8.150 nan 0.000 0.446 140 G N -0.383 108.468 108.800 0.086 0.000 2.443 140 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.219 140 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.219 140 G C 1.460 176.487 174.900 0.212 0.000 1.131 140 G CA 0.900 46.067 45.100 0.112 0.000 0.775 140 G HN 0.394 nan 8.290 nan 0.000 0.547 141 L N -0.537 120.799 121.223 0.189 0.000 2.270 141 L HA 0.179 4.519 4.340 -0.000 0.000 0.210 141 L C 2.745 179.801 176.870 0.310 0.000 1.104 141 L CA 0.283 55.300 54.840 0.295 0.000 0.804 141 L CB -0.218 41.946 42.059 0.175 0.000 0.937 141 L HN 0.164 nan 8.230 nan 0.000 0.450 142 R N 1.144 121.779 120.500 0.226 0.000 2.134 142 R HA -0.195 4.145 4.340 -0.000 0.000 0.248 142 R C -0.567 175.796 176.300 0.106 0.000 1.143 142 R CA 2.220 58.421 56.100 0.167 0.000 0.957 142 R CB -1.249 29.126 30.300 0.125 0.000 0.867 142 R HN 0.216 nan 8.270 nan 0.000 0.441 143 P HA -0.165 nan 4.420 nan 0.000 0.220 143 P C 0.462 177.641 177.300 -0.203 0.000 1.148 143 P CA 1.388 64.398 63.100 -0.150 0.000 0.803 143 P CB -0.265 31.259 31.700 -0.294 0.000 0.782 144 W N -0.673 120.677 121.300 0.084 0.000 2.476 144 W HA -0.011 4.649 4.660 -0.000 0.000 0.281 144 W C 2.130 178.733 176.519 0.140 0.000 1.230 144 W CA -0.232 57.174 57.345 0.101 0.000 1.287 144 W CB -0.983 28.535 29.460 0.096 0.000 1.108 144 W HN -0.166 nan 8.180 nan 0.000 0.567 145 L N -0.483 120.941 121.223 0.336 0.000 2.017 145 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 145 L C 2.226 179.202 176.870 0.177 0.000 1.073 145 L CA 1.543 56.535 54.840 0.255 0.000 0.745 145 L CB -1.706 40.423 42.059 0.117 0.000 0.894 145 L HN -0.039 nan 8.230 nan 0.000 0.432 146 L N -0.699 120.623 121.223 0.166 0.000 1.989 146 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 146 L C 2.725 179.690 176.870 0.158 0.000 1.071 146 L CA 1.592 56.577 54.840 0.241 0.000 0.749 146 L CB -1.019 41.155 42.059 0.192 0.000 0.890 146 L HN 0.276 nan 8.230 nan 0.000 0.431 147 R N -0.732 119.802 120.500 0.056 0.000 2.096 147 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 147 R C 1.998 178.230 176.300 -0.113 0.000 1.127 147 R CA 1.953 58.031 56.100 -0.036 0.000 0.968 147 R CB -0.341 29.892 30.300 -0.111 0.000 0.861 147 R HN 0.383 nan 8.270 nan 0.000 0.440 148 T N 1.920 116.475 114.554 0.000 0.000 2.737 148 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 148 T C 1.776 176.414 174.700 -0.104 0.000 1.038 148 T CA 0.728 62.791 62.100 -0.062 0.000 1.144 148 T CB -0.158 68.889 68.868 0.299 0.000 0.866 148 T HN 0.047 nan 8.240 nan 0.000 0.434 149 L N 1.404 122.581 121.223 -0.077 0.000 2.013 149 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 149 L C 2.456 179.016 176.870 -0.518 0.000 1.073 149 L CA 1.684 56.324 54.840 -0.335 0.000 0.753 149 L CB -1.273 40.366 42.059 -0.699 0.000 0.890 149 L HN 0.341 nan 8.230 nan 0.000 0.432 150 E N -1.354 118.584 120.200 -0.438 0.000 2.070 150 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 150 E C 1.973 178.480 176.600 -0.154 0.000 1.004 150 E CA 2.171 58.461 56.400 -0.183 0.000 0.805 150 E CB -0.006 29.711 29.700 0.029 0.000 0.744 150 E HN 0.470 nan 8.360 nan 0.000 0.451 151 T N 0.853 115.271 114.554 -0.226 0.000 2.821 151 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 151 T C 1.858 176.494 174.700 -0.107 0.000 1.046 151 T CA 0.647 62.628 62.100 -0.199 0.000 1.139 151 T CB -0.104 68.477 68.868 -0.477 0.000 0.871 151 T HN 0.089 nan 8.240 nan 0.000 0.454 152 L N 0.436 121.567 121.223 -0.153 0.000 2.017 152 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 152 L C 2.120 178.863 176.870 -0.213 0.000 1.073 152 L CA 0.806 55.530 54.840 -0.192 0.000 0.745 152 L CB -0.539 41.473 42.059 -0.078 0.000 0.894 152 L HN 0.228 nan 8.230 nan 0.000 0.432 153 L N -0.232 120.940 121.223 -0.086 0.000 2.549 153 L HA -0.131 4.209 4.340 -0.000 0.000 0.230 153 L C 2.263 179.157 176.870 0.040 0.000 1.162 153 L CA 1.449 56.304 54.840 0.024 0.000 0.834 153 L CB -0.948 41.105 42.059 -0.011 0.000 0.947 153 L HN 0.183 nan 8.230 nan 0.000 0.452 154 R N -1.549 118.948 120.500 -0.005 0.000 2.312 154 R HA 0.217 4.557 4.340 -0.000 0.000 0.205 154 R C 0.258 176.567 176.300 0.014 0.000 0.904 154 R CA -0.220 55.894 56.100 0.023 0.000 1.052 154 R CB 0.204 30.519 30.300 0.025 0.000 1.014 154 R HN 0.216 nan 8.270 nan 0.000 0.503 155 L N 1.795 122.991 121.223 -0.044 0.000 2.417 155 L HA 0.099 4.439 4.340 -0.000 0.000 0.268 155 L C 0.566 177.483 176.870 0.077 0.000 1.158 155 L CA -0.456 54.346 54.840 -0.063 0.000 0.819 155 L CB 0.456 42.329 42.059 -0.310 0.000 1.112 155 L HN -0.046 nan 8.230 nan 0.000 0.458 156 E N 3.064 123.311 120.200 0.078 0.000 2.417 156 E HA 0.070 4.420 4.350 -0.000 0.000 0.261 156 E C -0.313 176.433 176.600 0.243 0.000 1.000 156 E CA 0.146 56.620 56.400 0.125 0.000 0.919 156 E CB 0.425 30.170 29.700 0.075 0.000 0.955 156 E HN 0.359 nan 8.360 nan 0.000 0.455 157 R N 3.525 124.166 120.500 0.235 0.000 2.459 157 R HA 0.371 4.711 4.340 -0.000 0.000 0.281 157 R C -1.677 174.711 176.300 0.148 0.000 1.050 157 R CA -1.405 54.841 56.100 0.244 0.000 1.055 157 R CB 0.129 30.526 30.300 0.162 0.000 1.045 157 R HN 0.396 nan 8.270 nan 0.000 0.495 158 P HA 0.344 nan 4.420 nan 0.000 0.282 158 P C -1.159 176.343 177.300 0.336 0.000 1.259 158 P CA -0.402 62.762 63.100 0.107 0.000 0.826 158 P CB 0.787 32.459 31.700 -0.046 0.000 1.064 159 F N -0.054 120.097 119.950 0.335 0.000 2.629 159 F HA 0.741 5.268 4.527 -0.000 0.000 0.316 159 F C -1.765 174.128 175.800 0.154 0.000 1.081 159 F CA -1.503 56.634 58.000 0.228 0.000 0.954 159 F CB 1.403 40.477 39.000 0.124 0.000 1.337 159 F HN 0.181 nan 8.300 nan 0.000 0.474 160 L N 2.646 123.932 121.223 0.106 0.000 2.441 160 L HA 0.815 5.155 4.340 -0.000 0.000 0.270 160 L C -1.892 175.038 176.870 0.100 0.000 0.973 160 L CA -0.559 54.220 54.840 -0.101 0.000 0.842 160 L CB 1.846 43.490 42.059 -0.692 0.000 1.239 160 L HN 0.658 nan 8.230 nan 0.000 0.406 161 V N 4.789 124.830 119.914 0.213 0.000 2.638 161 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 161 V C -0.436 175.688 176.094 0.051 0.000 1.052 161 V CA -0.706 61.695 62.300 0.168 0.000 0.885 161 V CB 2.033 34.016 31.823 0.267 0.000 0.999 161 V HN 0.831 nan 8.190 nan 0.000 0.424 162 N N 2.988 121.688 118.700 0.001 0.000 2.422 162 N HA 0.547 5.287 4.740 -0.000 0.000 0.266 162 N C -1.256 174.168 175.510 -0.144 0.000 1.007 162 N CA -0.363 52.652 53.050 -0.059 0.000 0.941 162 N CB 1.503 39.971 38.487 -0.033 0.000 1.115 162 N HN 0.449 nan 8.380 nan 0.000 0.492 163 V N 3.943 123.692 119.914 -0.275 0.000 2.384 163 V HA 0.335 4.455 4.120 -0.000 0.000 0.287 163 V C -0.338 175.599 176.094 -0.261 0.000 1.020 163 V CA -0.870 61.191 62.300 -0.398 0.000 0.850 163 V CB 1.187 32.463 31.823 -0.912 0.000 0.987 163 V HN 0.703 nan 8.190 nan 0.000 0.436 164 N N 5.120 123.711 118.700 -0.183 0.000 2.407 164 N HA 0.625 5.365 4.740 -0.000 0.000 0.277 164 N C -1.169 174.282 175.510 -0.098 0.000 0.995 164 N CA -0.426 52.560 53.050 -0.106 0.000 0.903 164 N CB 2.575 41.008 38.487 -0.091 0.000 1.218 164 N HN 0.398 nan 8.380 nan 0.000 0.487 165 L N 3.267 124.462 121.223 -0.046 0.000 2.334 165 L HA 0.628 4.968 4.340 -0.000 0.000 0.273 165 L C -2.016 174.792 176.870 -0.103 0.000 1.013 165 L CA -1.655 53.147 54.840 -0.064 0.000 0.816 165 L CB 1.577 43.647 42.059 0.020 0.000 1.278 165 L HN 0.323 nan 8.230 nan 0.000 0.431 166 P HA 0.253 nan 4.420 nan 0.000 0.278 166 P C 0.561 177.745 177.300 -0.195 0.000 1.266 166 P CA -0.573 62.413 63.100 -0.191 0.000 0.807 166 P CB 1.218 32.767 31.700 -0.252 0.000 1.094 167 L N -0.367 120.750 121.223 -0.176 0.000 2.093 167 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 167 L C 1.230 177.991 176.870 -0.181 0.000 1.085 167 L CA 1.429 56.168 54.840 -0.168 0.000 0.755 167 L CB -0.519 41.455 42.059 -0.142 0.000 0.904 167 L HN 0.303 nan 8.230 nan 0.000 0.435 168 R N 0.805 121.176 120.500 -0.214 0.000 2.547 168 R HA 0.345 4.685 4.340 -0.000 0.000 0.280 168 R C -2.544 173.537 176.300 -0.365 0.000 1.630 168 R CA -1.524 54.449 56.100 -0.213 0.000 1.470 168 R CB 0.613 30.826 30.300 -0.146 0.000 1.178 168 R HN 0.009 nan 8.270 nan 0.000 0.591 169 P HA 0.130 nan 4.420 nan 0.000 0.274 169 P C -0.159 176.549 177.300 -0.987 0.000 1.246 169 P CA -0.319 62.202 63.100 -0.964 0.000 0.795 169 P CB 0.960 31.827 31.700 -1.389 0.000 1.006 170 K N -0.245 119.611 120.400 -0.905 0.000 2.609 170 K HA 0.544 4.863 4.320 -0.000 0.000 0.195 170 K C 0.187 176.632 176.600 -0.259 0.000 1.144 170 K CA -0.553 55.480 56.287 -0.425 0.000 1.084 170 K CB 0.236 32.517 32.500 -0.365 0.000 0.877 170 K HN 0.604 nan 8.250 nan 0.000 0.540 171 G N 0.832 109.386 108.800 -0.411 0.000 2.320 171 G HA2 0.385 4.345 3.960 -0.000 0.000 0.296 171 G HA3 0.385 4.345 3.960 -0.000 0.000 0.296 171 G C -2.440 172.756 174.900 0.492 0.000 1.306 171 G CA -0.883 44.422 45.100 0.341 0.000 0.836 171 G HN 0.099 nan 8.290 nan 0.000 0.517 172 F N 0.142 120.323 119.950 0.385 0.000 2.561 172 F HA 0.834 5.361 4.527 -0.000 0.000 0.313 172 F C -1.310 174.467 175.800 -0.039 0.000 1.126 172 F CA -0.932 57.142 58.000 0.123 0.000 0.918 172 F CB 1.729 40.761 39.000 0.055 0.000 1.199 172 F HN 0.429 nan 8.300 nan 0.000 0.444 173 L N 5.249 126.095 121.223 -0.628 0.000 2.410 173 L HA 0.375 4.715 4.340 -0.000 0.000 0.270 173 L C -1.357 175.111 176.870 -0.671 0.000 0.983 173 L CA -0.658 53.880 54.840 -0.503 0.000 0.822 173 L CB 2.094 43.942 42.059 -0.351 0.000 1.285 173 L HN 0.677 nan 8.230 nan 0.000 0.409 174 W N 2.337 123.464 121.300 -0.289 0.000 2.287 174 W HA 0.465 5.125 4.660 -0.000 0.000 0.313 174 W C 0.602 177.015 176.519 -0.177 0.000 1.267 174 W CA 0.040 57.261 57.345 -0.208 0.000 1.201 174 W CB 1.627 31.049 29.460 -0.063 0.000 1.196 174 W HN 0.465 nan 8.180 nan 0.000 0.536 175 T N 0.700 115.320 114.554 0.110 0.000 2.812 175 T HA 0.678 5.028 4.350 -0.000 0.000 0.294 175 T C -0.546 174.173 174.700 0.032 0.000 1.159 175 T CA -1.371 60.746 62.100 0.029 0.000 1.008 175 T CB 1.881 70.733 68.868 -0.027 0.000 1.289 175 T HN 0.569 nan 8.240 nan 0.000 0.514 176 R N 0.410 120.912 120.500 0.003 0.000 2.758 176 R HA 0.575 4.914 4.340 -0.000 0.000 0.265 176 R C -0.583 175.715 176.300 -0.003 0.000 1.016 176 R CA -1.015 55.084 56.100 -0.002 0.000 1.040 176 R CB 1.030 31.322 30.300 -0.015 0.000 1.152 176 R HN 0.697 nan 8.270 nan 0.000 0.503 177 Q N 0.738 120.539 119.800 0.003 0.000 2.332 177 Q HA 0.050 4.390 4.340 -0.000 0.000 0.263 177 Q C -0.309 175.689 176.000 -0.004 0.000 0.979 177 Q CA 0.032 55.840 55.803 0.008 0.000 0.885 177 Q CB 1.332 30.092 28.738 0.037 0.000 1.218 177 Q HN 0.610 nan 8.270 nan 0.000 0.405 178 S N 2.735 118.413 115.700 -0.035 0.000 3.483 178 S HA 0.117 4.587 4.470 -0.000 0.000 0.274 178 S C 0.925 175.463 174.600 -0.104 0.000 1.289 178 S CA -0.628 57.532 58.200 -0.066 0.000 0.938 178 S CB -0.171 62.972 63.200 -0.094 0.000 1.453 178 S HN 0.518 nan 8.310 nan 0.000 0.494 179 V N 4.801 124.714 119.914 -0.002 0.000 2.490 179 V HA -0.064 4.055 4.120 -0.000 0.000 0.250 179 V C 2.797 178.924 176.094 0.055 0.000 1.061 179 V CA 1.311 63.671 62.300 0.099 0.000 1.064 179 V CB -0.761 31.137 31.823 0.126 0.000 0.670 179 V HN 0.696 nan 8.190 nan 0.000 0.461 180 R N 0.903 121.400 120.500 -0.006 0.000 2.328 180 R HA -0.001 4.339 4.340 -0.000 0.000 0.207 180 R C 1.641 177.904 176.300 -0.062 0.000 1.056 180 R CA 1.026 57.124 56.100 -0.003 0.000 1.016 180 R CB -0.314 29.983 30.300 -0.005 0.000 0.872 180 R HN 0.526 nan 8.270 nan 0.000 0.471 181 A N -0.412 122.281 122.820 -0.211 0.000 2.359 181 A HA 0.044 4.364 4.320 -0.000 0.000 0.240 181 A C 0.059 177.384 177.584 -0.431 0.000 1.306 181 A CA 0.016 51.859 52.037 -0.324 0.000 0.898 181 A CB -0.048 18.700 19.000 -0.421 0.000 0.956 181 A HN 0.303 nan 8.150 nan 0.000 0.497 182 Y N -1.509 118.784 120.300 -0.011 0.000 2.499 182 Y HA 0.219 4.769 4.550 -0.000 0.000 0.253 182 Y C 1.216 177.148 175.900 0.053 0.000 1.105 182 Y CA -0.468 57.621 58.100 -0.017 0.000 1.240 182 Y CB 0.354 38.821 38.460 0.011 0.000 1.289 182 Y HN 0.481 nan 8.280 nan 0.000 0.534 183 E N 1.481 121.794 120.200 0.188 0.000 2.351 183 E HA 0.218 4.568 4.350 -0.000 0.000 0.236 183 E C 0.740 177.466 176.600 0.210 0.000 1.341 183 E CA -0.287 56.232 56.400 0.199 0.000 1.579 183 E CB -0.365 29.410 29.700 0.124 0.000 1.393 183 E HN 0.396 nan 8.360 nan 0.000 0.438 184 G N 0.549 109.499 108.800 0.249 0.000 2.544 184 G HA2 0.237 4.197 3.960 -0.000 0.000 0.242 184 G HA3 0.237 4.197 3.960 -0.000 0.000 0.242 184 G C 0.270 175.463 174.900 0.488 0.000 1.247 184 G CA -0.332 44.919 45.100 0.250 0.000 0.840 184 G HN 0.203 nan 8.290 nan 0.000 0.578 185 V N -0.233 119.866 119.914 0.308 0.000 2.863 185 V HA 0.690 4.809 4.120 -0.000 0.000 0.307 185 V C 0.643 176.922 176.094 0.309 0.000 1.061 185 V CA -0.954 61.493 62.300 0.244 0.000 1.024 185 V CB 1.219 33.126 31.823 0.140 0.000 1.049 185 V HN 0.992 nan 8.190 nan 0.000 0.471 186 V N 2.232 122.250 119.914 0.174 0.000 2.394 186 V HA 0.696 4.816 4.120 -0.000 0.000 0.282 186 V C -0.408 175.820 176.094 0.222 0.000 1.031 186 V CA -0.313 62.101 62.300 0.190 0.000 0.881 186 V CB 0.748 32.542 31.823 -0.048 0.000 0.982 186 V HN 0.765 nan 8.190 nan 0.000 0.451 187 I N 8.586 129.363 120.570 0.346 0.000 2.355 187 I HA 0.466 4.636 4.170 -0.000 0.000 0.288 187 I C -2.038 174.291 176.117 0.353 0.000 0.999 187 I CA -2.151 59.339 61.300 0.317 0.000 1.163 187 I CB 2.296 40.465 38.000 0.283 0.000 1.316 187 I HN 0.553 nan 8.210 nan 0.000 0.454 188 P HA 0.241 nan 4.420 nan 0.000 0.269 188 P C -0.163 177.033 177.300 -0.173 0.000 1.217 188 P CA 0.167 63.261 63.100 -0.010 0.000 0.783 188 P CB 1.119 32.826 31.700 0.013 0.000 0.898 189 G N 0.224 108.655 108.800 -0.615 0.000 2.466 189 G HA2 0.414 4.374 3.960 -0.000 0.000 0.291 189 G HA3 0.414 4.374 3.960 -0.000 0.000 0.291 189 G C -1.992 172.253 174.900 -1.091 0.000 1.460 189 G CA -0.613 44.070 45.100 -0.695 0.000 0.791 189 G HN 0.471 nan 8.290 nan 0.000 0.505 190 E N -0.026 119.870 120.200 -0.507 0.000 2.317 190 E HA 0.407 4.757 4.350 -0.000 0.000 0.270 190 E C -1.260 175.522 176.600 0.303 0.000 0.885 190 E CA -0.905 55.389 56.400 -0.177 0.000 0.760 190 E CB 2.482 32.123 29.700 -0.099 0.000 1.227 190 E HN 0.658 nan 8.360 nan 0.000 0.434 191 D N 1.549 122.174 120.400 0.375 0.000 2.283 191 D HA 0.111 4.751 4.640 -0.000 0.000 0.248 191 D C -1.518 174.850 176.300 0.113 0.000 1.072 191 D CA -1.935 52.209 54.000 0.240 0.000 0.929 191 D CB 0.660 41.514 40.800 0.089 0.000 1.182 191 D HN 0.075 nan 8.370 nan 0.000 0.433 192 P HA -0.266 nan 4.420 nan 0.000 0.221 192 P C 0.909 178.230 177.300 0.035 0.000 1.153 192 P CA 1.630 64.760 63.100 0.052 0.000 0.858 192 P CB -0.028 31.693 31.700 0.036 0.000 0.783 193 M N -1.934 117.684 119.600 0.030 0.000 2.571 193 M HA 0.312 4.792 4.480 -0.000 0.000 0.235 193 M C 1.168 177.478 176.300 0.016 0.000 1.216 193 M CA 0.618 55.929 55.300 0.018 0.000 0.979 193 M CB -0.248 32.358 32.600 0.011 0.000 1.616 193 M HN 0.024 nan 8.290 nan 0.000 0.469 194 G N 1.645 110.458 108.800 0.022 0.000 2.168 194 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.263 194 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.263 194 G C 0.062 174.961 174.900 -0.002 0.000 0.977 194 G CA -0.001 45.102 45.100 0.006 0.000 0.659 194 G HN 0.509 nan 8.290 nan 0.000 0.533 195 R N 1.558 122.070 120.500 0.021 0.000 2.267 195 R HA 0.383 4.723 4.340 -0.000 0.000 0.319 195 R C -2.021 174.301 176.300 0.037 0.000 1.067 195 R CA -1.410 54.701 56.100 0.019 0.000 0.936 195 R CB 1.074 31.389 30.300 0.026 0.000 1.006 195 R HN 0.228 nan 8.270 nan 0.000 0.452 196 P HA 0.132 nan 4.420 nan 0.000 0.274 196 P C -0.939 176.276 177.300 -0.142 0.000 1.237 196 P CA 0.016 62.991 63.100 -0.207 0.000 0.793 196 P CB 0.616 32.167 31.700 -0.247 0.000 0.977 197 F N -1.630 118.098 119.950 -0.370 0.000 2.842 197 F HA 0.571 5.098 4.527 -0.000 0.000 0.319 197 F C -2.230 173.272 175.800 -0.496 0.000 1.159 197 F CA -1.299 56.481 58.000 -0.367 0.000 0.902 197 F CB 0.564 39.375 39.000 -0.315 0.000 1.311 197 F HN 0.088 nan 8.300 nan 0.000 0.453 198 Y N 0.784 121.117 120.300 0.056 0.000 2.364 198 Y HA 0.462 5.012 4.550 -0.000 0.000 0.340 198 Y C -1.137 174.905 175.900 0.237 0.000 0.975 198 Y CA -1.016 57.110 58.100 0.043 0.000 1.089 198 Y CB 1.636 40.120 38.460 0.039 0.000 1.192 198 Y HN 0.671 nan 8.280 nan 0.000 0.454 199 W N 4.603 126.164 121.300 0.434 0.000 2.311 199 W HA 0.340 5.000 4.660 -0.000 0.000 0.310 199 W C -0.533 176.211 176.519 0.376 0.000 1.274 199 W CA -0.436 57.142 57.345 0.389 0.000 1.215 199 W CB 0.567 30.211 29.460 0.306 0.000 1.227 199 W HN 0.424 nan 8.180 nan 0.000 0.523 200 F N 4.244 124.436 119.950 0.404 0.000 2.361 200 F HA 0.683 5.210 4.527 -0.000 0.000 0.364 200 F C -0.065 175.886 175.800 0.253 0.000 1.117 200 F CA -0.898 57.253 58.000 0.253 0.000 1.071 200 F CB 0.330 39.435 39.000 0.174 0.000 1.188 200 F HN 0.357 nan 8.300 nan 0.000 0.464 201 A N 8.247 131.254 122.820 0.310 0.000 2.365 201 A HA 0.740 5.060 4.320 -0.000 0.000 0.318 201 A C -2.626 174.925 177.584 -0.056 0.000 1.091 201 A CA -1.817 50.259 52.037 0.065 0.000 0.763 201 A CB 1.340 20.373 19.000 0.055 0.000 1.248 201 A HN 0.535 nan 8.150 nan 0.000 0.442 202 P HA 0.135 nan 4.420 nan 0.000 0.274 202 P C -0.694 176.572 177.300 -0.056 0.000 1.264 202 P CA -0.333 62.691 63.100 -0.127 0.000 0.795 202 P CB 0.496 32.117 31.700 -0.132 0.000 1.064 203 R N 0.899 121.370 120.500 -0.049 0.000 2.390 203 R HA 0.308 4.648 4.340 -0.000 0.000 0.291 203 R C -1.745 174.528 176.300 -0.045 0.000 1.070 203 R CA -1.783 54.301 56.100 -0.026 0.000 1.014 203 R CB -0.630 29.660 30.300 -0.016 0.000 1.007 203 R HN 0.474 nan 8.270 nan 0.000 0.466 204 P HA -0.034 nan 4.420 nan 0.000 0.264 204 P C 0.990 178.262 177.300 -0.047 0.000 1.183 204 P CA 0.162 63.234 63.100 -0.046 0.000 0.763 204 P CB 0.422 32.101 31.700 -0.036 0.000 0.807 205 L N 0.112 121.298 121.223 -0.062 0.000 2.450 205 L HA -0.095 4.245 4.340 -0.000 0.000 0.224 205 L C 1.936 178.774 176.870 -0.053 0.000 1.149 205 L CA 1.121 55.921 54.840 -0.067 0.000 0.816 205 L CB -0.936 41.067 42.059 -0.093 0.000 0.932 205 L HN 0.227 nan 8.230 nan 0.000 0.449 206 K N 1.698 122.074 120.400 -0.040 0.000 2.211 206 K HA -0.191 4.129 4.320 -0.000 0.000 0.203 206 K C 1.776 178.385 176.600 0.016 0.000 1.050 206 K CA 1.497 57.772 56.287 -0.021 0.000 0.945 206 K CB 0.064 32.552 32.500 -0.021 0.000 0.732 206 K HN 0.469 nan 8.250 nan 0.000 0.451 207 E N 0.415 120.622 120.200 0.012 0.000 2.489 207 E HA 0.114 4.464 4.350 -0.000 0.000 0.193 207 E C -0.529 176.105 176.600 0.057 0.000 1.057 207 E CA -0.012 56.406 56.400 0.030 0.000 0.866 207 E CB -0.129 29.578 29.700 0.012 0.000 0.916 207 E HN 0.217 nan 8.360 nan 0.000 0.500 208 A N 1.524 124.390 122.820 0.077 0.000 2.561 208 A HA 0.029 4.348 4.320 -0.000 0.000 0.251 208 A C 0.223 177.962 177.584 0.258 0.000 1.062 208 A CA 0.201 52.324 52.037 0.143 0.000 0.761 208 A CB -0.173 18.907 19.000 0.132 0.000 0.986 208 A HN 0.336 nan 8.150 nan 0.000 0.510 209 E N 2.687 122.967 120.200 0.133 0.000 2.316 209 E HA 0.190 4.540 4.350 -0.000 0.000 0.275 209 E C 0.174 176.720 176.600 -0.090 0.000 1.029 209 E CA -0.087 56.329 56.400 0.027 0.000 0.871 209 E CB 0.475 30.164 29.700 -0.019 0.000 1.022 209 E HN 0.637 nan 8.360 nan 0.000 0.418 210 E N 2.781 122.722 120.200 -0.431 0.000 2.414 210 E HA 0.235 4.585 4.350 -0.000 0.000 0.263 210 E C 0.463 176.732 176.600 -0.552 0.000 1.000 210 E CA 1.136 56.905 56.400 -1.051 0.000 0.914 210 E CB 0.102 29.179 29.700 -1.037 0.000 0.948 210 E HN 0.839 nan 8.360 nan 0.000 0.444 211 G N 2.873 111.380 108.800 -0.487 0.000 2.159 211 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.227 211 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.227 211 G C 0.162 175.014 174.900 -0.080 0.000 0.986 211 G CA 0.268 45.229 45.100 -0.231 0.000 0.651 211 G HN 0.761 nan 8.290 nan 0.000 0.523 212 T N -1.822 112.733 114.554 0.002 0.000 2.912 212 T HA 0.557 4.907 4.350 -0.000 0.000 0.288 212 T C 1.270 176.009 174.700 0.065 0.000 1.030 212 T CA 0.537 62.654 62.100 0.029 0.000 1.020 212 T CB 1.948 70.829 68.868 0.023 0.000 1.056 212 T HN 0.196 nan 8.240 nan 0.000 0.480 213 D N 1.745 122.150 120.400 0.008 0.000 2.170 213 D HA -0.296 4.344 4.640 -0.000 0.000 0.193 213 D C 1.780 178.074 176.300 -0.009 0.000 1.004 213 D CA 1.535 55.523 54.000 -0.020 0.000 0.860 213 D CB -0.352 40.420 40.800 -0.045 0.000 0.931 213 D HN 0.708 nan 8.370 nan 0.000 0.448 214 R N -1.019 119.478 120.500 -0.005 0.000 2.092 214 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 214 R C 2.273 178.582 176.300 0.015 0.000 1.119 214 R CA 1.279 57.365 56.100 -0.023 0.000 0.970 214 R CB -0.619 29.651 30.300 -0.051 0.000 0.864 214 R HN 0.373 nan 8.270 nan 0.000 0.440 215 W N 0.695 121.951 121.300 -0.074 0.000 2.381 215 W HA -0.042 4.618 4.660 -0.000 0.000 0.301 215 W C 2.032 178.532 176.519 -0.032 0.000 1.205 215 W CA 1.845 59.158 57.345 -0.054 0.000 1.285 215 W CB -0.302 29.124 29.460 -0.057 0.000 1.133 215 W HN 0.211 nan 8.180 nan 0.000 0.521 216 A N -0.145 122.794 122.820 0.199 0.000 1.865 216 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 216 A C 1.982 179.544 177.584 -0.038 0.000 1.191 216 A CA 2.563 54.667 52.037 0.113 0.000 0.623 216 A CB -1.315 17.732 19.000 0.077 0.000 0.826 216 A HN 0.158 nan 8.150 nan 0.000 0.444 217 V N -0.115 119.748 119.914 -0.085 0.000 2.407 217 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 217 V C 3.011 178.988 176.094 -0.194 0.000 1.055 217 V CA 1.857 64.077 62.300 -0.134 0.000 1.049 217 V CB -1.256 30.496 31.823 -0.117 0.000 0.662 217 V HN 0.633 nan 8.190 nan 0.000 0.455 218 A N -0.652 122.025 122.820 -0.238 0.000 1.902 218 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 218 A C 2.013 179.379 177.584 -0.364 0.000 1.181 218 A CA 1.280 53.142 52.037 -0.292 0.000 0.623 218 A CB -0.346 18.456 19.000 -0.331 0.000 0.818 218 A HN 0.518 nan 8.150 nan 0.000 0.443 219 Q N -0.983 118.523 119.800 -0.489 0.000 2.373 219 Q HA 0.187 4.527 4.340 -0.000 0.000 0.206 219 Q C 1.044 176.845 176.000 -0.333 0.000 0.942 219 Q CA 0.680 56.213 55.803 -0.451 0.000 0.953 219 Q CB -0.242 28.082 28.738 -0.690 0.000 1.022 219 Q HN 0.992 nan 8.270 nan 0.000 0.502 220 G N 0.562 109.164 108.800 -0.330 0.000 2.136 220 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 220 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 220 G C -0.267 174.290 174.900 -0.571 0.000 0.989 220 G CA -0.171 44.671 45.100 -0.430 0.000 0.682 220 G HN 0.280 nan 8.290 nan 0.000 0.522 221 F N -0.402 119.384 119.950 -0.273 0.000 2.425 221 F HA 0.624 5.151 4.527 -0.000 0.000 0.331 221 F C 0.948 176.581 175.800 -0.279 0.000 1.085 221 F CA -1.016 56.829 58.000 -0.258 0.000 1.028 221 F CB 1.782 40.685 39.000 -0.161 0.000 1.177 221 F HN -0.024 nan 8.300 nan 0.000 0.487 222 V N 1.889 121.750 119.914 -0.088 0.000 2.715 222 V HA 0.170 4.290 4.120 -0.000 0.000 0.299 222 V C 0.099 176.025 176.094 -0.281 0.000 1.054 222 V CA -0.021 62.193 62.300 -0.142 0.000 1.077 222 V CB 1.302 33.144 31.823 0.031 0.000 0.972 222 V HN 0.745 nan 8.190 nan 0.000 0.484 223 S N 3.628 119.154 115.700 -0.290 0.000 2.473 223 S HA 0.787 5.257 4.470 -0.000 0.000 0.307 223 S C -0.406 173.952 174.600 -0.404 0.000 1.094 223 S CA -0.202 57.792 58.200 -0.344 0.000 1.070 223 S CB 1.210 64.303 63.200 -0.179 0.000 1.019 223 S HN 1.123 nan 8.310 nan 0.000 0.480 224 A N 4.083 126.586 122.820 -0.528 0.000 2.332 224 A HA 0.674 4.994 4.320 -0.000 0.000 0.300 224 A C -0.344 177.214 177.584 -0.043 0.000 1.153 224 A CA -0.592 51.218 52.037 -0.379 0.000 0.764 224 A CB 1.144 19.705 19.000 -0.730 0.000 1.174 224 A HN 0.671 nan 8.150 nan 0.000 0.467 225 T N 5.959 120.528 114.554 0.026 0.000 2.772 225 T HA 0.576 4.926 4.350 -0.000 0.000 0.288 225 T C -2.815 171.953 174.700 0.114 0.000 0.994 225 T CA -1.087 61.066 62.100 0.088 0.000 0.951 225 T CB 1.431 70.309 68.868 0.017 0.000 0.933 225 T HN 0.523 nan 8.240 nan 0.000 0.447 226 P HA 0.409 nan 4.420 nan 0.000 0.286 226 P C -0.901 176.393 177.300 -0.010 0.000 1.269 226 P CA -0.463 62.670 63.100 0.055 0.000 0.787 226 P CB 0.962 32.644 31.700 -0.030 0.000 0.920 227 L N 2.859 124.050 121.223 -0.053 0.000 2.286 227 L HA 0.715 5.055 4.340 -0.000 0.000 0.265 227 L C 0.657 177.441 176.870 -0.144 0.000 1.012 227 L CA -1.074 53.715 54.840 -0.086 0.000 0.818 227 L CB 1.908 43.913 42.059 -0.091 0.000 1.337 227 L HN 0.324 nan 8.230 nan 0.000 0.438 228 R N 0.807 121.245 120.500 -0.102 0.000 2.564 228 R HA 0.384 4.724 4.340 -0.000 0.000 0.284 228 R C -1.392 174.882 176.300 -0.043 0.000 1.031 228 R CA -0.781 55.273 56.100 -0.077 0.000 0.904 228 R CB 1.493 31.779 30.300 -0.023 0.000 1.199 228 R HN 0.431 nan 8.270 nan 0.000 0.443 229 L N 3.888 125.105 121.223 -0.010 0.000 2.821 229 L HA 0.261 4.601 4.340 -0.000 0.000 0.239 229 L C -0.523 176.362 176.870 0.026 0.000 1.391 229 L CA 0.712 55.562 54.840 0.017 0.000 1.231 229 L CB -0.577 41.520 42.059 0.063 0.000 1.598 229 L HN 0.463 nan 8.230 nan 0.000 0.428 230 D N -0.147 120.261 120.400 0.014 0.000 2.479 230 D HA 0.180 4.820 4.640 -0.000 0.000 0.246 230 D C 0.455 176.758 176.300 0.005 0.000 1.336 230 D CA -0.295 53.713 54.000 0.013 0.000 0.967 230 D CB 1.246 42.058 40.800 0.019 0.000 1.275 230 D HN 0.062 nan 8.370 nan 0.000 0.577 231 L N 2.264 123.489 121.223 0.002 0.000 2.612 231 L HA 0.120 4.460 4.340 -0.000 0.000 0.230 231 L C 0.502 177.373 176.870 0.001 0.000 1.140 231 L CA 0.345 55.185 54.840 -0.000 0.000 0.896 231 L CB 0.074 42.131 42.059 -0.003 0.000 1.065 231 L HN 0.287 nan 8.230 nan 0.000 0.447 232 T N 0.127 114.682 114.554 0.002 0.000 2.888 232 T HA -0.042 4.308 4.350 -0.000 0.000 0.301 232 T C 0.128 174.829 174.700 0.001 0.000 1.001 232 T CA 0.002 62.104 62.100 0.002 0.000 1.147 232 T CB 0.875 69.746 68.868 0.004 0.000 0.931 232 T HN 0.021 nan 8.240 nan 0.000 0.541 233 D N 2.630 123.030 120.400 0.001 0.000 2.479 233 D HA 0.163 4.803 4.640 -0.000 0.000 0.218 233 D C 1.011 177.311 176.300 -0.000 0.000 1.131 233 D CA -0.524 53.476 54.000 -0.000 0.000 0.916 233 D CB 0.867 41.666 40.800 -0.000 0.000 1.022 233 D HN 0.362 nan 8.370 nan 0.000 0.515 234 E N 1.179 121.379 120.200 -0.001 0.000 2.118 234 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 234 E C 1.926 178.525 176.600 -0.002 0.000 0.992 234 E CA 1.697 58.097 56.400 -0.001 0.000 0.804 234 E CB -0.211 29.488 29.700 -0.001 0.000 0.741 234 E HN 0.654 nan 8.360 nan 0.000 0.458 235 T N -1.602 112.950 114.554 -0.003 0.000 2.849 235 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 235 T C 1.765 176.463 174.700 -0.003 0.000 1.066 235 T CA 0.771 62.870 62.100 -0.003 0.000 1.130 235 T CB -0.112 68.754 68.868 -0.004 0.000 0.864 235 T HN -0.041 nan 8.240 nan 0.000 0.481 236 R N 0.482 120.981 120.500 -0.002 0.000 2.313 236 R HA 0.417 4.757 4.340 -0.000 0.000 0.199 236 R C 0.587 176.886 176.300 -0.001 0.000 0.958 236 R CA 0.046 56.145 56.100 -0.002 0.000 1.047 236 R CB -0.504 29.796 30.300 -0.001 0.000 0.955 236 R HN 0.477 nan 8.270 nan 0.000 0.481 237 L N 0.000 121.222 121.223 -0.001 0.000 2.949 237 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 237 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 237 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 237 L HN 0.000 nan 8.230 nan 0.000 0.502