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 2ak4_1_K DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQRRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.742 174.900 -0.263 0.000 0.946 1 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 2 S N -0.197 115.276 115.700 -0.378 0.000 2.462 2 S HA 0.714 5.185 4.470 0.002 0.000 0.294 2 S C -0.851 173.459 174.600 -0.483 0.000 1.144 2 S CA -0.622 57.404 58.200 -0.291 0.000 1.088 2 S CB 0.293 63.409 63.200 -0.140 0.000 1.009 2 S HN 0.525 nan 8.310 nan 0.000 0.484 3 H N 1.361 120.454 119.070 0.038 0.000 2.821 3 H HA 0.622 5.178 4.556 0.001 0.000 0.373 3 H C -0.605 174.768 175.328 0.074 0.000 1.165 3 H CA -0.650 55.432 56.048 0.057 0.000 1.154 3 H CB 1.950 31.742 29.762 0.050 0.000 1.765 3 H HN 0.691 nan 8.280 nan 0.000 0.549 4 S N 1.557 117.397 115.700 0.233 0.000 2.556 4 S HA 0.593 5.064 4.470 0.002 0.000 0.271 4 S C -0.710 174.028 174.600 0.229 0.000 1.135 4 S CA -0.980 57.335 58.200 0.192 0.000 0.858 4 S CB 2.736 66.017 63.200 0.134 0.000 1.114 4 S HN 0.600 nan 8.310 nan 0.000 0.468 5 M N 2.254 121.994 119.600 0.234 0.000 2.393 5 M HA 0.643 5.124 4.480 0.002 0.000 0.316 5 M C -1.476 174.958 176.300 0.224 0.000 1.087 5 M CA -0.405 55.070 55.300 0.290 0.000 0.937 5 M CB 1.491 34.310 32.600 0.365 0.000 1.668 5 M HN 0.760 nan 8.290 nan 0.000 0.438 6 R N 3.521 124.123 120.500 0.170 0.000 2.621 6 R HA 0.435 4.776 4.340 0.002 0.000 0.284 6 R C -2.094 174.069 176.300 -0.229 0.000 0.998 6 R CA -0.558 55.504 56.100 -0.064 0.000 0.895 6 R CB 1.920 32.156 30.300 -0.107 0.000 1.195 6 R HN 0.713 nan 8.270 nan 0.000 0.450 7 Y N 1.347 121.353 120.300 -0.490 0.000 2.409 7 Y HA 0.502 5.053 4.550 0.001 0.000 0.339 7 Y C -0.235 175.291 175.900 -0.623 0.000 1.033 7 Y CA -0.546 57.310 58.100 -0.406 0.000 1.094 7 Y CB 1.586 39.713 38.460 -0.555 0.000 1.210 7 Y HN 0.366 nan 8.280 nan 0.000 0.456 8 F N 2.908 122.920 119.950 0.102 0.000 2.496 8 F HA 0.397 4.924 4.527 0.001 0.000 0.341 8 F C -1.165 174.779 175.800 0.240 0.000 1.134 8 F CA -1.212 56.842 58.000 0.091 0.000 0.968 8 F CB 0.699 39.743 39.000 0.074 0.000 1.205 8 F HN 0.280 nan 8.300 nan 0.000 0.436 9 Y N 1.187 121.550 120.300 0.105 0.000 2.342 9 Y HA 0.582 5.133 4.550 0.002 0.000 0.334 9 Y C 0.327 176.126 175.900 -0.169 0.000 1.067 9 Y CA -1.828 56.182 58.100 -0.149 0.000 1.128 9 Y CB 1.834 40.270 38.460 -0.040 0.000 1.200 9 Y HN 0.366 nan 8.280 nan 0.000 0.464 10 T N 2.617 117.045 114.554 -0.210 0.000 2.840 10 T HA 0.729 5.080 4.350 0.002 0.000 0.287 10 T C -0.707 173.862 174.700 -0.219 0.000 0.991 10 T CA -0.691 61.328 62.100 -0.136 0.000 0.964 10 T CB 1.112 69.931 68.868 -0.082 0.000 0.954 10 T HN 0.674 nan 8.240 nan 0.000 0.438 11 A N 4.279 127.058 122.820 -0.067 0.000 2.311 11 A HA 0.826 5.147 4.320 0.002 0.000 0.306 11 A C -0.497 177.153 177.584 0.110 0.000 1.189 11 A CA -0.730 51.343 52.037 0.061 0.000 0.791 11 A CB 0.860 19.950 19.000 0.149 0.000 1.172 11 A HN 0.864 nan 8.150 nan 0.000 0.481 12 M N 3.564 123.218 119.600 0.090 0.000 2.259 12 M HA 0.485 4.966 4.480 0.002 0.000 0.304 12 M C -0.180 176.170 176.300 0.082 0.000 1.019 12 M CA -0.334 55.009 55.300 0.070 0.000 0.922 12 M CB 1.798 34.409 32.600 0.019 0.000 1.600 12 M HN 0.776 nan 8.290 nan 0.000 0.433 13 S N 5.351 121.107 115.700 0.093 0.000 2.585 13 S HA 0.734 5.205 4.470 0.002 0.000 0.277 13 S C -0.711 173.912 174.600 0.039 0.000 1.241 13 S CA -0.892 57.360 58.200 0.086 0.000 1.041 13 S CB 1.159 64.437 63.200 0.130 0.000 0.987 13 S HN 0.862 nan 8.310 nan 0.000 0.512 14 R N 1.506 122.024 120.500 0.031 0.000 2.599 14 R HA 0.469 4.810 4.340 0.002 0.000 0.295 14 R C -2.422 173.884 176.300 0.011 0.000 0.963 14 R CA -2.153 53.951 56.100 0.006 0.000 0.883 14 R CB 0.736 31.036 30.300 -0.001 0.000 1.171 14 R HN 0.396 nan 8.270 nan 0.000 0.450 15 P HA -0.105 nan 4.420 nan 0.000 0.218 15 P C 0.716 178.018 177.300 0.004 0.000 1.149 15 P CA 0.883 63.985 63.100 0.003 0.000 0.817 15 P CB 0.103 31.797 31.700 -0.011 0.000 0.785 16 G N 0.302 109.101 108.800 -0.001 0.000 2.653 16 G HA2 0.119 4.080 3.960 0.002 0.000 0.265 16 G HA3 0.119 4.080 3.960 0.002 0.000 0.265 16 G C -0.301 174.601 174.900 0.004 0.000 1.237 16 G CA -0.638 44.462 45.100 -0.001 0.000 0.946 16 G HN 0.133 nan 8.290 nan 0.000 0.522 17 R N -0.329 120.173 120.500 0.003 0.000 2.537 17 R HA 0.468 4.808 4.340 0.002 0.000 0.280 17 R C 0.305 176.608 176.300 0.006 0.000 1.058 17 R CA 1.129 57.232 56.100 0.005 0.000 1.057 17 R CB -0.146 30.155 30.300 0.002 0.000 0.973 17 R HN 1.163 nan 8.270 nan 0.000 0.438 18 G N 2.676 111.482 108.800 0.010 0.000 2.379 18 G HA2 -0.083 3.878 3.960 0.002 0.000 0.609 18 G HA3 -0.083 3.878 3.960 0.002 0.000 0.609 18 G C -1.559 173.354 174.900 0.022 0.000 1.484 18 G CA -0.963 44.144 45.100 0.013 0.000 0.921 18 G HN 0.528 nan 8.290 nan 0.000 0.658 19 E N 0.856 121.072 120.200 0.027 0.000 2.373 19 E HA 0.558 4.909 4.350 0.002 0.000 0.263 19 E C -1.779 174.852 176.600 0.052 0.000 1.073 19 E CA -1.201 55.223 56.400 0.041 0.000 0.894 19 E CB 0.443 30.168 29.700 0.043 0.000 1.008 19 E HN 0.368 nan 8.360 nan 0.000 0.420 20 P HA -0.006 nan 4.420 nan 0.000 0.266 20 P C -0.713 176.650 177.300 0.104 0.000 1.193 20 P CA 0.275 63.430 63.100 0.091 0.000 0.770 20 P CB 0.429 32.202 31.700 0.122 0.000 0.836 21 R N 2.910 123.465 120.500 0.093 0.000 2.312 21 R HA 0.438 4.779 4.340 0.002 0.000 0.311 21 R C -1.373 175.011 176.300 0.140 0.000 1.004 21 R CA -0.611 55.542 56.100 0.089 0.000 0.902 21 R CB 0.272 30.587 30.300 0.025 0.000 1.073 21 R HN 0.391 nan 8.270 nan 0.000 0.457 22 F N 6.082 126.037 119.950 0.008 0.000 2.467 22 F HA 0.511 5.038 4.527 0.001 0.000 0.336 22 F C -1.044 174.746 175.800 -0.016 0.000 1.123 22 F CA -0.722 57.270 58.000 -0.014 0.000 0.964 22 F CB 0.932 39.947 39.000 0.026 0.000 1.136 22 F HN 0.359 nan 8.300 nan 0.000 0.447 23 I N 5.707 125.862 120.570 -0.692 0.000 2.465 23 I HA 0.676 4.847 4.170 0.002 0.000 0.291 23 I C -0.742 174.892 176.117 -0.805 0.000 1.014 23 I CA -0.887 60.090 61.300 -0.537 0.000 1.093 23 I CB 1.872 39.702 38.000 -0.284 0.000 1.267 23 I HN 0.739 nan 8.210 nan 0.000 0.431 24 A N 6.084 128.561 122.820 -0.573 0.000 2.371 24 A HA 0.890 5.211 4.320 0.002 0.000 0.311 24 A C -0.857 176.639 177.584 -0.147 0.000 1.068 24 A CA -0.583 51.227 52.037 -0.379 0.000 0.744 24 A CB 1.802 20.353 19.000 -0.749 0.000 1.239 24 A HN 0.604 nan 8.150 nan 0.000 0.435 25 V N -0.424 119.538 119.914 0.081 0.000 2.789 25 V HA 0.974 5.095 4.120 0.002 0.000 0.311 25 V C 0.034 176.165 176.094 0.062 0.000 1.073 25 V CA -0.080 62.231 62.300 0.019 0.000 0.921 25 V CB 1.475 33.300 31.823 0.002 0.000 1.009 25 V HN 1.498 nan 8.190 nan 0.000 0.426 26 G N 2.340 110.923 108.800 -0.361 0.000 2.416 26 G HA2 0.702 4.663 3.960 0.002 0.000 0.329 26 G HA3 0.702 4.663 3.960 0.002 0.000 0.329 26 G C -1.900 172.686 174.900 -0.523 0.000 1.173 26 G CA -0.647 43.980 45.100 -0.788 0.000 0.929 26 G HN 0.700 nan 8.290 nan 0.000 0.475 27 Y N 0.446 120.771 120.300 0.041 0.000 2.462 27 Y HA 0.490 5.041 4.550 0.001 0.000 0.346 27 Y C -0.098 176.107 175.900 0.508 0.000 0.976 27 Y CA -0.777 57.547 58.100 0.373 0.000 1.044 27 Y CB 2.887 41.536 38.460 0.315 0.000 1.230 27 Y HN 0.352 nan 8.280 nan 0.000 0.455 28 V N 4.631 124.945 119.914 0.667 0.000 2.347 28 V HA 0.257 4.378 4.120 0.002 0.000 0.280 28 V C -0.141 176.223 176.094 0.451 0.000 1.021 28 V CA -0.701 61.862 62.300 0.438 0.000 0.847 28 V CB 0.687 32.657 31.823 0.245 0.000 0.990 28 V HN 0.981 nan 8.190 nan 0.000 0.444 29 D N 3.459 124.081 120.400 0.369 0.000 3.771 29 D HA -0.247 4.394 4.640 0.002 0.000 0.145 29 D C 0.543 177.047 176.300 0.339 0.000 0.892 29 D CA 1.790 55.972 54.000 0.304 0.000 1.080 29 D CB -0.282 40.710 40.800 0.321 0.000 0.498 29 D HN 0.673 nan 8.370 nan 0.000 0.499 30 D N 0.672 121.275 120.400 0.337 0.000 2.342 30 D HA 0.107 4.748 4.640 0.002 0.000 0.221 30 D C -0.176 176.559 176.300 0.725 0.000 1.101 30 D CA 0.515 54.753 54.000 0.397 0.000 0.837 30 D CB 0.157 41.016 40.800 0.098 0.000 0.938 30 D HN 0.079 nan 8.370 nan 0.000 0.508 31 T N 1.019 116.008 114.554 0.726 0.000 2.756 31 T HA 0.165 4.515 4.350 0.002 0.000 0.290 31 T C 0.084 175.000 174.700 0.359 0.000 0.985 31 T CA -0.536 61.907 62.100 0.572 0.000 0.955 31 T CB 2.258 71.456 68.868 0.550 0.000 0.930 31 T HN -0.059 nan 8.240 nan 0.000 0.451 32 Q N 2.630 122.400 119.800 -0.050 0.000 2.304 32 Q HA 0.278 4.619 4.340 0.002 0.000 0.260 32 Q C -0.173 175.735 176.000 -0.153 0.000 0.965 32 Q CA -0.166 55.311 55.803 -0.543 0.000 0.898 32 Q CB 0.339 28.633 28.738 -0.740 0.000 1.196 32 Q HN 0.848 nan 8.270 nan 0.000 0.402 33 F N 2.247 122.024 119.950 -0.288 0.000 2.784 33 F HA 0.486 5.014 4.527 0.002 0.000 0.323 33 F C -0.613 175.077 175.800 -0.183 0.000 1.085 33 F CA -0.439 57.362 58.000 -0.331 0.000 1.196 33 F CB 0.702 39.417 39.000 -0.476 0.000 1.053 33 F HN 0.246 nan 8.300 nan 0.000 0.578 34 V N 1.871 121.384 119.914 -0.668 0.000 3.048 34 V HA 0.714 4.835 4.120 0.002 0.000 0.303 34 V C -1.507 174.445 176.094 -0.238 0.000 1.214 34 V CA -0.832 61.267 62.300 -0.335 0.000 0.984 34 V CB 2.548 34.191 31.823 -0.299 0.000 1.054 34 V HN 0.537 nan 8.190 nan 0.000 0.430 35 R N 3.994 124.456 120.500 -0.063 0.000 2.707 35 R HA 0.797 5.138 4.340 0.002 0.000 0.272 35 R C -2.150 174.161 176.300 0.018 0.000 1.011 35 R CA -0.645 55.408 56.100 -0.078 0.000 0.893 35 R CB 1.968 32.196 30.300 -0.121 0.000 1.233 35 R HN 0.613 nan 8.270 nan 0.000 0.464 36 F N 1.443 121.233 119.950 -0.267 0.000 2.581 36 F HA 0.479 5.007 4.527 0.001 0.000 0.311 36 F C -1.794 173.879 175.800 -0.212 0.000 1.113 36 F CA -0.580 57.279 58.000 -0.235 0.000 0.935 36 F CB 2.457 41.191 39.000 -0.443 0.000 1.232 36 F HN 0.739 nan 8.300 nan 0.000 0.445 37 D N 2.582 122.514 120.400 -0.779 0.000 2.788 37 D HA 0.196 4.837 4.640 0.002 0.000 0.247 37 D C 0.204 176.107 176.300 -0.661 0.000 1.236 37 D CA -0.115 53.576 54.000 -0.515 0.000 0.898 37 D CB 2.154 42.770 40.800 -0.307 0.000 1.401 37 D HN 0.506 nan 8.370 nan 0.000 0.549 38 S N 2.225 117.729 115.700 -0.326 0.000 2.555 38 S HA -0.067 4.404 4.470 0.002 0.000 0.230 38 S C 0.927 175.464 174.600 -0.105 0.000 0.978 38 S CA 0.401 58.514 58.200 -0.145 0.000 0.934 38 S CB 0.189 63.493 63.200 0.173 0.000 0.766 38 S HN 0.339 nan 8.310 nan 0.000 0.533 39 D N 2.183 122.506 120.400 -0.129 0.000 2.289 39 D HA 0.330 4.971 4.640 0.002 0.000 0.207 39 D C 1.029 177.271 176.300 -0.098 0.000 0.966 39 D CA 0.607 54.554 54.000 -0.087 0.000 0.868 39 D CB -0.233 40.521 40.800 -0.078 0.000 0.943 39 D HN 0.595 nan 8.370 nan 0.000 0.514 40 A N 0.486 123.219 122.820 -0.144 0.000 2.466 40 A HA 0.397 4.717 4.320 0.002 0.000 0.238 40 A C 1.674 179.205 177.584 -0.088 0.000 1.074 40 A CA 0.447 52.410 52.037 -0.122 0.000 0.774 40 A CB 0.348 19.253 19.000 -0.159 0.000 1.015 40 A HN 0.159 nan 8.150 nan 0.000 0.498 41 A N 1.865 124.647 122.820 -0.063 0.000 1.859 41 A HA -0.083 4.238 4.320 0.002 0.000 0.218 41 A C 1.458 179.024 177.584 -0.030 0.000 1.242 41 A CA 2.343 54.356 52.037 -0.039 0.000 0.661 41 A CB -1.161 17.819 19.000 -0.033 0.000 0.842 41 A HN 1.909 nan 8.150 nan 0.000 0.455 42 S N 0.603 116.286 115.700 -0.028 0.000 2.426 42 S HA 0.538 5.009 4.470 0.002 0.000 0.236 42 S C -2.649 171.943 174.600 -0.014 0.000 1.368 42 S CA -1.521 56.675 58.200 -0.006 0.000 1.154 42 S CB 0.745 63.950 63.200 0.008 0.000 1.037 42 S HN 0.401 nan 8.310 nan 0.000 0.481 43 P HA 0.285 nan 4.420 nan 0.000 0.265 43 P C -0.353 176.958 177.300 0.019 0.000 1.187 43 P CA -0.122 62.888 63.100 -0.150 0.000 0.766 43 P CB 0.422 31.960 31.700 -0.269 0.000 0.820 44 R N 0.761 121.239 120.500 -0.036 0.000 2.626 44 R HA 0.420 4.761 4.340 0.002 0.000 0.274 44 R C -0.872 175.585 176.300 0.263 0.000 1.031 44 R CA -0.435 55.765 56.100 0.168 0.000 0.898 44 R CB 0.903 31.234 30.300 0.052 0.000 1.222 44 R HN 0.325 nan 8.270 nan 0.000 0.455 45 T N 3.042 117.883 114.554 0.479 0.000 2.870 45 T HA 0.290 4.641 4.350 0.002 0.000 0.300 45 T C -0.526 174.314 174.700 0.233 0.000 0.989 45 T CA -0.089 62.323 62.100 0.521 0.000 1.139 45 T CB 0.420 69.704 68.868 0.693 0.000 0.920 45 T HN 0.402 nan 8.240 nan 0.000 0.537 46 E N 3.626 123.902 120.200 0.126 0.000 2.248 46 E HA 0.329 4.680 4.350 0.002 0.000 0.267 46 E C -2.495 174.055 176.600 -0.084 0.000 0.877 46 E CA -2.428 53.896 56.400 -0.127 0.000 0.759 46 E CB 1.926 31.552 29.700 -0.124 0.000 1.182 46 E HN 0.354 nan 8.360 nan 0.000 0.418 47 P HA 0.106 nan 4.420 nan 0.000 0.271 47 P C -0.220 177.020 177.300 -0.101 0.000 1.216 47 P CA -0.248 62.823 63.100 -0.048 0.000 0.776 47 P CB 1.015 32.632 31.700 -0.137 0.000 0.881 48 R N 0.733 121.167 120.500 -0.110 0.000 2.531 48 R HA 0.471 4.812 4.340 0.002 0.000 0.316 48 R C 0.215 176.401 176.300 -0.191 0.000 0.955 48 R CA -0.208 55.799 56.100 -0.154 0.000 1.120 48 R CB 0.691 30.883 30.300 -0.179 0.000 1.361 48 R HN 0.549 nan 8.270 nan 0.000 0.534 49 A N 1.026 123.669 122.820 -0.296 0.000 2.475 49 A HA 0.639 4.960 4.320 0.002 0.000 0.301 49 A C -2.273 175.010 177.584 -0.501 0.000 1.059 49 A CA -1.299 50.458 52.037 -0.467 0.000 0.710 49 A CB 1.989 20.487 19.000 -0.837 0.000 1.288 49 A HN -0.195 nan 8.150 nan 0.000 0.408 50 P HA -0.092 nan 4.420 nan 0.000 0.219 50 P C 1.300 178.553 177.300 -0.078 0.000 1.150 50 P CA 1.223 64.238 63.100 -0.141 0.000 0.814 50 P CB -0.027 31.662 31.700 -0.019 0.000 0.787 51 W N -1.129 120.197 121.300 0.044 0.000 2.595 51 W HA 0.104 4.766 4.660 0.002 0.000 0.257 51 W C 1.214 177.763 176.519 0.051 0.000 1.267 51 W CA -0.051 57.316 57.345 0.036 0.000 1.300 51 W CB -1.279 28.187 29.460 0.010 0.000 1.120 51 W HN -0.089 nan 8.180 nan 0.000 0.618 52 I N 1.772 122.210 120.570 -0.220 0.000 2.876 52 I HA -0.095 4.076 4.170 0.002 0.000 0.264 52 I C 2.274 178.504 176.117 0.189 0.000 1.204 52 I CA 1.125 62.394 61.300 -0.052 0.000 1.485 52 I CB -0.272 37.601 38.000 -0.211 0.000 1.103 52 I HN -0.122 nan 8.210 nan 0.000 0.446 53 E N 0.348 120.638 120.200 0.150 0.000 2.265 53 E HA -0.290 4.061 4.350 0.002 0.000 0.196 53 E C 1.836 178.585 176.600 0.248 0.000 0.996 53 E CA 1.267 57.800 56.400 0.221 0.000 0.832 53 E CB -0.179 29.569 29.700 0.080 0.000 0.756 53 E HN 0.725 nan 8.360 nan 0.000 0.491 54 Q N 1.004 120.917 119.800 0.188 0.000 2.364 54 Q HA -0.038 4.303 4.340 0.002 0.000 0.207 54 Q C 0.218 176.311 176.000 0.156 0.000 0.970 54 Q CA 0.541 56.440 55.803 0.159 0.000 0.888 54 Q CB -0.045 28.772 28.738 0.131 0.000 0.951 54 Q HN 0.047 nan 8.270 nan 0.000 0.469 55 E N 2.040 122.318 120.200 0.131 0.000 2.415 55 E HA 0.141 4.492 4.350 0.002 0.000 0.263 55 E C 0.305 177.029 176.600 0.207 0.000 0.995 55 E CA 0.541 56.935 56.400 -0.010 0.000 0.915 55 E CB 0.674 30.011 29.700 -0.605 0.000 0.951 55 E HN 0.366 nan 8.360 nan 0.000 0.449 56 G N 3.423 112.329 108.800 0.176 0.000 2.651 56 G HA2 0.106 4.067 3.960 0.002 0.000 0.260 56 G HA3 0.106 4.067 3.960 0.002 0.000 0.260 56 G C -1.283 173.833 174.900 0.360 0.000 1.216 56 G CA -0.889 44.362 45.100 0.252 0.000 0.913 56 G HN 0.315 nan 8.290 nan 0.000 0.535 57 P HA -0.164 nan 4.420 nan 0.000 0.217 57 P C 1.294 178.771 177.300 0.295 0.000 1.148 57 P CA 1.384 64.715 63.100 0.385 0.000 0.828 57 P CB 0.288 32.129 31.700 0.235 0.000 0.783 58 E N -0.271 120.054 120.200 0.208 0.000 2.118 58 E HA -0.235 4.116 4.350 0.002 0.000 0.195 58 E C 2.137 178.807 176.600 0.116 0.000 0.992 58 E CA 1.115 57.603 56.400 0.147 0.000 0.804 58 E CB -1.270 28.509 29.700 0.131 0.000 0.741 58 E HN 0.238 nan 8.360 nan 0.000 0.458 59 Y N -0.755 119.521 120.300 -0.040 0.000 2.145 59 Y HA -0.199 4.352 4.550 0.002 0.000 0.286 59 Y C 1.670 177.403 175.900 -0.279 0.000 1.145 59 Y CA 2.255 60.220 58.100 -0.226 0.000 1.148 59 Y CB -0.476 37.761 38.460 -0.373 0.000 0.981 59 Y HN 0.126 nan 8.280 nan 0.000 0.507 60 W N 0.667 122.069 121.300 0.170 0.000 2.388 60 W HA -0.132 4.528 4.660 0.001 0.000 0.294 60 W C 2.145 178.667 176.519 0.004 0.000 1.212 60 W CA 0.897 58.291 57.345 0.082 0.000 1.271 60 W CB -0.420 29.140 29.460 0.166 0.000 1.126 60 W HN 0.030 nan 8.180 nan 0.000 0.535 61 D N -0.048 120.473 120.400 0.202 0.000 2.104 61 D HA -0.182 4.459 4.640 0.002 0.000 0.194 61 D C 2.016 178.307 176.300 -0.016 0.000 0.994 61 D CA 1.333 55.393 54.000 0.099 0.000 0.830 61 D CB -0.578 40.275 40.800 0.088 0.000 0.959 61 D HN 0.106 nan 8.370 nan 0.000 0.452 62 R N 0.581 121.023 120.500 -0.096 0.000 2.083 62 R HA -0.103 4.238 4.340 0.002 0.000 0.237 62 R C 2.019 178.123 176.300 -0.326 0.000 1.137 62 R CA 1.242 57.221 56.100 -0.201 0.000 0.951 62 R CB -0.074 30.087 30.300 -0.232 0.000 0.851 62 R HN 0.170 nan 8.270 nan 0.000 0.434 63 N N -0.638 117.814 118.700 -0.414 0.000 2.069 63 N HA -0.151 4.590 4.740 0.002 0.000 0.191 63 N C 1.579 176.852 175.510 -0.395 0.000 1.031 63 N CA 2.166 54.917 53.050 -0.499 0.000 0.852 63 N CB -0.217 38.091 38.487 -0.298 0.000 1.018 63 N HN 0.302 nan 8.380 nan 0.000 0.423 64 T N 1.548 116.059 114.554 -0.072 0.000 2.708 64 T HA -0.184 4.167 4.350 0.002 0.000 0.266 64 T C 1.943 176.573 174.700 -0.116 0.000 1.037 64 T CA 1.077 63.201 62.100 0.041 0.000 1.146 64 T CB -0.300 68.689 68.868 0.202 0.000 0.865 64 T HN 0.375 nan 8.240 nan 0.000 0.435 65 Q N 0.673 120.397 119.800 -0.126 0.000 2.112 65 Q HA -0.165 4.176 4.340 0.002 0.000 0.206 65 Q C 2.305 178.161 176.000 -0.241 0.000 0.987 65 Q CA 1.637 57.354 55.803 -0.144 0.000 0.858 65 Q CB -0.420 28.246 28.738 -0.120 0.000 0.905 65 Q HN 0.547 nan 8.270 nan 0.000 0.420 66 I N -0.018 120.323 120.570 -0.382 0.000 2.202 66 I HA -0.240 3.931 4.170 0.002 0.000 0.242 66 I C 1.956 177.774 176.117 -0.498 0.000 1.091 66 I CA 1.006 62.019 61.300 -0.478 0.000 1.368 66 I CB -0.276 37.319 38.000 -0.674 0.000 1.058 66 I HN 0.143 nan 8.210 nan 0.000 0.410 67 F N 1.143 120.778 119.950 -0.524 0.000 2.259 67 F HA -0.088 4.440 4.527 0.001 0.000 0.298 67 F C 2.384 177.702 175.800 -0.803 0.000 1.088 67 F CA 0.989 58.480 58.000 -0.848 0.000 1.358 67 F CB -0.750 37.342 39.000 -1.514 0.000 1.040 67 F HN -0.083 nan 8.300 nan 0.000 0.505 68 K N -0.382 119.813 120.400 -0.342 0.000 2.057 68 K HA -0.113 4.208 4.320 0.002 0.000 0.206 68 K C 1.974 178.486 176.600 -0.146 0.000 1.050 68 K CA 1.874 58.097 56.287 -0.107 0.000 0.935 68 K CB -0.580 31.922 32.500 0.003 0.000 0.715 68 K HN 0.180 nan 8.250 nan 0.000 0.439 69 T N 1.461 115.906 114.554 -0.182 0.000 2.821 69 T HA -0.080 4.271 4.350 0.002 0.000 0.267 69 T C 1.595 176.178 174.700 -0.194 0.000 1.046 69 T CA 0.950 62.956 62.100 -0.158 0.000 1.139 69 T CB -0.196 68.582 68.868 -0.150 0.000 0.871 69 T HN 0.219 nan 8.240 nan 0.000 0.454 70 N N 0.861 119.384 118.700 -0.294 0.000 2.166 70 N HA -0.095 4.646 4.740 0.002 0.000 0.186 70 N C 2.001 177.246 175.510 -0.442 0.000 1.019 70 N CA 1.432 54.273 53.050 -0.350 0.000 0.856 70 N CB -0.385 37.766 38.487 -0.560 0.000 0.993 70 N HN 0.365 nan 8.380 nan 0.000 0.426 71 T N 1.871 116.076 114.554 -0.582 0.000 2.684 71 T HA -0.133 4.218 4.350 0.002 0.000 0.267 71 T C 1.877 176.546 174.700 -0.052 0.000 1.036 71 T CA 1.109 63.032 62.100 -0.295 0.000 1.148 71 T CB -0.116 68.732 68.868 -0.033 0.000 0.863 71 T HN 0.240 nan 8.240 nan 0.000 0.436 72 Q N 0.574 120.338 119.800 -0.061 0.000 2.079 72 Q HA -0.030 4.311 4.340 0.002 0.000 0.200 72 Q C 2.651 178.640 176.000 -0.018 0.000 0.974 72 Q CA 1.352 57.143 55.803 -0.020 0.000 0.840 72 Q CB -0.995 27.724 28.738 -0.031 0.000 0.898 72 Q HN 0.517 nan 8.270 nan 0.000 0.430 73 T N 0.396 114.917 114.554 -0.055 0.000 2.777 73 T HA -0.125 4.226 4.350 0.002 0.000 0.266 73 T C 1.675 176.320 174.700 -0.092 0.000 1.040 73 T CA 1.077 63.123 62.100 -0.091 0.000 1.141 73 T CB -0.394 68.383 68.868 -0.152 0.000 0.868 73 T HN 0.260 nan 8.240 nan 0.000 0.444 74 Y N 1.547 121.840 120.300 -0.012 0.000 2.274 74 Y HA -0.054 4.497 4.550 0.001 0.000 0.290 74 Y C 2.655 178.599 175.900 0.073 0.000 1.145 74 Y CA 0.915 59.061 58.100 0.077 0.000 1.203 74 Y CB -0.176 38.385 38.460 0.170 0.000 0.984 74 Y HN 0.069 nan 8.280 nan 0.000 0.533 75 R N -0.106 120.500 120.500 0.178 0.000 2.105 75 R HA -0.224 4.117 4.340 0.002 0.000 0.239 75 R C 2.161 178.495 176.300 0.056 0.000 1.135 75 R CA 1.799 57.968 56.100 0.114 0.000 0.967 75 R CB -0.320 30.029 30.300 0.081 0.000 0.861 75 R HN 0.448 nan 8.270 nan 0.000 0.442 76 E N 0.303 120.514 120.200 0.018 0.000 2.072 76 E HA -0.109 4.242 4.350 0.002 0.000 0.190 76 E C 1.728 178.297 176.600 -0.051 0.000 0.982 76 E CA 1.075 57.462 56.400 -0.021 0.000 0.803 76 E CB 0.182 29.862 29.700 -0.032 0.000 0.755 76 E HN 0.172 nan 8.360 nan 0.000 0.453 77 S N 0.913 116.580 115.700 -0.053 0.000 2.370 77 S HA -0.146 4.325 4.470 0.002 0.000 0.226 77 S C 1.960 176.512 174.600 -0.081 0.000 1.033 77 S CA 0.873 59.025 58.200 -0.081 0.000 1.011 77 S CB -0.214 62.919 63.200 -0.112 0.000 0.852 77 S HN 0.254 nan 8.310 nan 0.000 0.457 78 L N 0.986 122.222 121.223 0.022 0.000 2.083 78 L HA -0.112 4.229 4.340 0.002 0.000 0.209 78 L C 2.706 179.550 176.870 -0.044 0.000 1.083 78 L CA 1.245 56.111 54.840 0.044 0.000 0.752 78 L CB -0.374 41.771 42.059 0.144 0.000 0.899 78 L HN 0.228 nan 8.230 nan 0.000 0.433 79 R N -0.159 120.306 120.500 -0.059 0.000 2.075 79 R HA -0.117 4.224 4.340 0.002 0.000 0.232 79 R C 2.004 178.174 176.300 -0.216 0.000 1.126 79 R CA 1.679 57.722 56.100 -0.095 0.000 0.963 79 R CB -0.595 29.668 30.300 -0.062 0.000 0.858 79 R HN 0.538 nan 8.270 nan 0.000 0.435 80 N N 0.511 119.035 118.700 -0.293 0.000 2.120 80 N HA -0.162 4.579 4.740 0.002 0.000 0.188 80 N C 1.550 176.449 175.510 -1.018 0.000 1.024 80 N CA 0.786 53.491 53.050 -0.575 0.000 0.852 80 N CB -0.071 38.145 38.487 -0.452 0.000 1.003 80 N HN 0.005 nan 8.380 nan 0.000 0.424 81 L N 1.111 121.919 121.223 -0.693 0.000 2.156 81 L HA -0.024 4.317 4.340 0.002 0.000 0.208 81 L C 2.312 178.978 176.870 -0.339 0.000 1.095 81 L CA 1.149 55.613 54.840 -0.627 0.000 0.770 81 L CB -0.417 41.156 42.059 -0.809 0.000 0.914 81 L HN 0.072 nan 8.230 nan 0.000 0.439 82 R N -0.700 119.639 120.500 -0.269 0.000 2.091 82 R HA -0.154 4.187 4.340 0.002 0.000 0.238 82 R C 2.201 178.444 176.300 -0.095 0.000 1.136 82 R CA 1.382 57.398 56.100 -0.139 0.000 0.959 82 R CB -0.576 29.666 30.300 -0.098 0.000 0.856 82 R HN 0.474 nan 8.270 nan 0.000 0.437 83 G N -0.578 108.099 108.800 -0.204 0.000 2.402 83 G HA2 -0.242 3.719 3.960 0.002 0.000 0.216 83 G HA3 -0.242 3.719 3.960 0.002 0.000 0.216 83 G C 0.882 175.760 174.900 -0.036 0.000 1.162 83 G CA 0.507 45.523 45.100 -0.139 0.000 0.777 83 G HN 0.277 nan 8.290 nan 0.000 0.539 84 Y N -0.239 119.996 120.300 -0.108 0.000 2.224 84 Y HA -0.019 4.533 4.550 0.003 0.000 0.289 84 Y C 2.124 177.863 175.900 -0.269 0.000 1.146 84 Y CA 0.094 58.060 58.100 -0.223 0.000 1.182 84 Y CB -0.861 37.392 38.460 -0.345 0.000 0.983 84 Y HN 0.308 nan 8.280 nan 0.000 0.524 85 Y N -0.191 120.159 120.300 0.083 0.000 2.457 85 Y HA 0.127 4.678 4.550 0.001 0.000 0.263 85 Y C 0.422 176.349 175.900 0.046 0.000 1.164 85 Y CA -0.371 57.772 58.100 0.072 0.000 1.274 85 Y CB -0.301 38.212 38.460 0.088 0.000 1.097 85 Y HN 0.063 nan 8.280 nan 0.000 0.523 86 N N 1.295 120.076 118.700 0.135 0.000 2.740 86 N HA -0.228 4.512 4.740 0.002 0.000 0.248 86 N C -0.759 174.807 175.510 0.093 0.000 1.062 86 N CA 0.758 53.860 53.050 0.087 0.000 0.704 86 N CB -1.419 37.112 38.487 0.073 0.000 0.968 86 N HN 0.527 nan 8.380 nan 0.000 0.547 87 Q N -0.069 119.785 119.800 0.091 0.000 2.230 87 Q HA 0.466 4.806 4.340 0.002 0.000 0.248 87 Q C 0.759 176.806 176.000 0.079 0.000 0.915 87 Q CA -0.505 55.352 55.803 0.090 0.000 0.900 87 Q CB 1.059 29.825 28.738 0.046 0.000 1.229 87 Q HN 0.417 nan 8.270 nan 0.000 0.439 88 S N 0.637 116.396 115.700 0.099 0.000 2.641 88 S HA 0.087 4.558 4.470 0.002 0.000 0.261 88 S C 0.557 175.221 174.600 0.106 0.000 1.257 88 S CA -0.557 57.693 58.200 0.082 0.000 0.983 88 S CB 0.723 63.963 63.200 0.067 0.000 0.990 88 S HN 0.700 nan 8.310 nan 0.000 0.572 89 E N 0.008 120.254 120.200 0.076 0.000 2.481 89 E HA 0.077 4.428 4.350 0.002 0.000 0.195 89 E C 1.946 178.587 176.600 0.069 0.000 1.047 89 E CA 0.435 56.882 56.400 0.078 0.000 0.867 89 E CB -0.277 29.453 29.700 0.050 0.000 0.858 89 E HN 0.744 nan 8.360 nan 0.000 0.513 90 A N 1.209 124.064 122.820 0.060 0.000 2.015 90 A HA 0.032 4.353 4.320 0.002 0.000 0.219 90 A C 1.434 179.020 177.584 0.003 0.000 1.163 90 A CA 1.043 53.098 52.037 0.030 0.000 0.646 90 A CB -0.280 18.736 19.000 0.025 0.000 0.806 90 A HN 0.233 nan 8.150 nan 0.000 0.448 91 G N -1.085 107.721 108.800 0.010 0.000 2.477 91 G HA2 0.431 4.392 3.960 0.002 0.000 0.304 91 G HA3 0.431 4.392 3.960 0.002 0.000 0.304 91 G C -0.241 174.510 174.900 -0.249 0.000 1.175 91 G CA 0.257 45.267 45.100 -0.148 0.000 0.907 91 G HN 0.228 nan 8.290 nan 0.000 0.509 92 S N -0.196 115.283 115.700 -0.369 0.000 2.480 92 S HA 0.511 4.982 4.470 0.002 0.000 0.286 92 S C -0.574 173.701 174.600 -0.541 0.000 1.180 92 S CA -0.760 57.262 58.200 -0.296 0.000 1.075 92 S CB 0.154 63.252 63.200 -0.170 0.000 0.996 92 S HN 0.550 nan 8.310 nan 0.000 0.487 93 H N 3.390 122.440 119.070 -0.034 0.000 2.747 93 H HA 0.557 5.113 4.556 0.001 0.000 0.371 93 H C -0.750 174.551 175.328 -0.045 0.000 1.161 93 H CA -0.635 55.357 56.048 -0.092 0.000 1.167 93 H CB 1.554 31.313 29.762 -0.005 0.000 1.732 93 H HN 0.519 nan 8.280 nan 0.000 0.544 94 I N 2.988 123.556 120.570 -0.004 0.000 2.499 94 I HA 0.274 4.445 4.170 0.002 0.000 0.288 94 I C -0.261 175.928 176.117 0.121 0.000 1.048 94 I CA -0.396 60.929 61.300 0.043 0.000 1.062 94 I CB 2.105 40.094 38.000 -0.018 0.000 1.238 94 I HN 0.238 nan 8.210 nan 0.000 0.426 95 I N 5.677 126.386 120.570 0.232 0.000 2.392 95 I HA 0.383 4.554 4.170 0.002 0.000 0.295 95 I C -0.380 175.868 176.117 0.218 0.000 0.985 95 I CA -0.467 61.013 61.300 0.298 0.000 1.221 95 I CB 1.548 39.800 38.000 0.421 0.000 1.366 95 I HN 0.527 nan 8.210 nan 0.000 0.467 96 Q N 5.623 125.564 119.800 0.235 0.000 2.356 96 Q HA 0.565 4.906 4.340 0.002 0.000 0.270 96 Q C -0.913 175.253 176.000 0.276 0.000 1.058 96 Q CA -0.834 55.096 55.803 0.211 0.000 0.802 96 Q CB 3.257 32.099 28.738 0.173 0.000 1.303 96 Q HN 0.471 nan 8.270 nan 0.000 0.444 97 R N 2.552 123.216 120.500 0.273 0.000 2.621 97 R HA 0.644 4.985 4.340 0.002 0.000 0.292 97 R C -1.607 174.755 176.300 0.103 0.000 0.969 97 R CA -0.557 55.702 56.100 0.266 0.000 0.887 97 R CB 1.557 32.080 30.300 0.371 0.000 1.180 97 R HN 0.695 nan 8.270 nan 0.000 0.450 98 M N 5.434 125.076 119.600 0.070 0.000 2.165 98 M HA 0.349 4.829 4.480 0.002 0.000 0.283 98 M C -1.998 174.291 176.300 -0.018 0.000 0.978 98 M CA -0.668 54.518 55.300 -0.190 0.000 0.948 98 M CB 1.372 33.902 32.600 -0.116 0.000 1.599 98 M HN 0.706 nan 8.290 nan 0.000 0.450 99 Y N 2.479 122.683 120.300 -0.159 0.000 2.625 99 Y HA 1.009 5.560 4.550 0.001 0.000 0.338 99 Y C -0.499 175.469 175.900 0.115 0.000 1.123 99 Y CA -0.320 57.800 58.100 0.034 0.000 1.046 99 Y CB 1.371 39.878 38.460 0.078 0.000 1.299 99 Y HN 0.864 nan 8.280 nan 0.000 0.464 100 G N -0.569 108.484 108.800 0.422 0.000 2.356 100 G HA2 0.402 4.363 3.960 0.002 0.000 0.288 100 G HA3 0.402 4.363 3.960 0.002 0.000 0.288 100 G C -1.678 173.430 174.900 0.347 0.000 1.302 100 G CA -0.544 44.782 45.100 0.377 0.000 0.887 100 G HN 1.584 nan 8.290 nan 0.000 0.521 101 c N -0.532 118.229 118.600 0.268 0.000 2.507 101 c HA 0.892 5.463 4.570 0.002 0.000 0.319 101 c C -1.025 173.186 174.090 0.203 0.000 1.208 101 c CA -1.306 55.149 56.329 0.210 0.000 1.619 101 c CB 1.543 44.116 42.510 0.106 0.000 2.230 101 c HN 0.697 nan 8.230 nan 0.000 0.492 102 D N 2.778 123.294 120.400 0.193 0.000 2.256 102 D HA 0.641 5.282 4.640 0.002 0.000 0.246 102 D C -0.356 176.007 176.300 0.105 0.000 1.042 102 D CA -0.051 54.043 54.000 0.157 0.000 0.841 102 D CB 1.898 42.806 40.800 0.181 0.000 1.223 102 D HN 0.848 nan 8.370 nan 0.000 0.470 103 L N -1.201 120.083 121.223 0.101 0.000 2.386 103 L HA 0.859 5.199 4.340 0.002 0.000 0.271 103 L C 0.215 177.123 176.870 0.063 0.000 0.993 103 L CA -0.872 54.013 54.840 0.075 0.000 0.819 103 L CB 1.768 43.869 42.059 0.070 0.000 1.294 103 L HN 0.347 nan 8.230 nan 0.000 0.414 104 G N 2.202 111.025 108.800 0.037 0.000 2.616 104 G HA2 0.430 4.391 3.960 0.002 0.000 0.268 104 G HA3 0.430 4.391 3.960 0.002 0.000 0.268 104 G C -1.948 172.969 174.900 0.028 0.000 1.213 104 G CA -1.173 43.937 45.100 0.017 0.000 0.926 104 G HN 0.645 nan 8.290 nan 0.000 0.523 105 P HA -0.037 nan 4.420 nan 0.000 0.228 105 P C 1.143 178.462 177.300 0.032 0.000 1.151 105 P CA 1.138 64.255 63.100 0.028 0.000 0.770 105 P CB 0.172 31.875 31.700 0.005 0.000 0.786 106 D N -1.378 119.034 120.400 0.020 0.000 2.348 106 D HA -0.030 4.611 4.640 0.002 0.000 0.216 106 D C 1.585 177.894 176.300 0.015 0.000 0.970 106 D CA 1.109 55.117 54.000 0.013 0.000 0.889 106 D CB -0.884 39.919 40.800 0.005 0.000 0.912 106 D HN 0.235 nan 8.370 nan 0.000 0.524 107 G N 0.194 109.012 108.800 0.029 0.000 2.217 107 G HA2 -0.262 3.699 3.960 0.002 0.000 0.246 107 G HA3 -0.262 3.699 3.960 0.002 0.000 0.246 107 G C 0.342 175.251 174.900 0.015 0.000 0.990 107 G CA -0.059 45.057 45.100 0.026 0.000 0.627 107 G HN 0.342 nan 8.290 nan 0.000 0.522 108 R N -0.116 120.390 120.500 0.011 0.000 2.528 108 R HA 0.613 4.954 4.340 0.002 0.000 0.271 108 R C 0.498 176.804 176.300 0.010 0.000 1.056 108 R CA -1.383 54.718 56.100 0.003 0.000 1.117 108 R CB 0.443 30.741 30.300 -0.004 0.000 1.085 108 R HN 0.398 nan 8.270 nan 0.000 0.530 109 L N 1.751 122.976 121.223 0.002 0.000 2.559 109 L HA -0.084 4.257 4.340 0.002 0.000 0.282 109 L C 0.800 177.672 176.870 0.004 0.000 1.232 109 L CA 0.548 55.392 54.840 0.005 0.000 0.885 109 L CB 0.239 42.293 42.059 -0.008 0.000 1.131 109 L HN 0.625 nan 8.230 nan 0.000 0.498 110 L N 4.538 125.769 121.223 0.013 0.000 2.433 110 L HA 0.413 4.753 4.340 0.002 0.000 0.200 110 L C 0.445 177.306 176.870 -0.015 0.000 1.059 110 L CA 0.820 55.664 54.840 0.007 0.000 0.835 110 L CB -0.091 41.983 42.059 0.025 0.000 1.076 110 L HN 0.910 nan 8.230 nan 0.000 0.481 111 R N -1.865 118.624 120.500 -0.019 0.000 2.739 111 R HA 0.565 4.906 4.340 0.002 0.000 0.266 111 R C -0.861 175.361 176.300 -0.131 0.000 1.044 111 R CA -0.407 55.631 56.100 -0.103 0.000 0.885 111 R CB 0.121 30.317 30.300 -0.173 0.000 1.260 111 R HN -0.014 nan 8.270 nan 0.000 0.477 112 G N 0.937 109.626 108.800 -0.184 0.000 2.434 112 G HA2 0.615 4.576 3.960 0.002 0.000 0.330 112 G HA3 0.615 4.576 3.960 0.002 0.000 0.330 112 G C -1.005 173.714 174.900 -0.301 0.000 1.155 112 G CA -0.526 44.510 45.100 -0.107 0.000 0.917 112 G HN 0.577 nan 8.290 nan 0.000 0.493 113 H N 0.115 119.247 119.070 0.104 0.000 2.851 113 H HA 0.460 5.017 4.556 0.001 0.000 0.372 113 H C -1.615 173.821 175.328 0.180 0.000 1.158 113 H CA -0.565 55.550 56.048 0.113 0.000 1.159 113 H CB 3.139 32.958 29.762 0.096 0.000 1.757 113 H HN 0.524 nan 8.280 nan 0.000 0.546 114 D N 2.275 122.855 120.400 0.300 0.000 2.362 114 D HA 0.090 4.731 4.640 0.002 0.000 0.232 114 D C -1.089 175.420 176.300 0.348 0.000 1.329 114 D CA -0.344 53.852 54.000 0.326 0.000 0.944 114 D CB 0.847 41.807 40.800 0.267 0.000 1.471 114 D HN 0.516 nan 8.370 nan 0.000 0.533 115 Q N 0.880 120.871 119.800 0.318 0.000 2.342 115 Q HA 0.774 5.115 4.340 0.002 0.000 0.267 115 Q C -0.673 175.524 176.000 0.329 0.000 1.038 115 Q CA -0.984 55.007 55.803 0.314 0.000 0.832 115 Q CB 2.446 31.328 28.738 0.241 0.000 1.323 115 Q HN 0.165 nan 8.270 nan 0.000 0.448 116 S N 0.424 116.347 115.700 0.371 0.000 2.566 116 S HA 0.887 5.358 4.470 0.002 0.000 0.298 116 S C -1.198 173.623 174.600 0.367 0.000 1.083 116 S CA -0.747 57.685 58.200 0.387 0.000 0.978 116 S CB 1.814 65.299 63.200 0.474 0.000 1.073 116 S HN 0.696 nan 8.310 nan 0.000 0.491 117 A N 1.355 124.372 122.820 0.329 0.000 2.454 117 A HA 0.797 5.118 4.320 0.002 0.000 0.302 117 A C -2.102 175.659 177.584 0.296 0.000 1.079 117 A CA -0.525 51.696 52.037 0.307 0.000 0.731 117 A CB 1.212 20.344 19.000 0.219 0.000 1.299 117 A HN 0.743 nan 8.150 nan 0.000 0.413 118 Y N 0.991 121.352 120.300 0.101 0.000 2.361 118 Y HA 0.431 4.982 4.550 0.001 0.000 0.337 118 Y C -0.278 175.623 175.900 0.002 0.000 0.965 118 Y CA -0.881 57.210 58.100 -0.015 0.000 1.091 118 Y CB 1.229 39.589 38.460 -0.168 0.000 1.182 118 Y HN 0.883 nan 8.280 nan 0.000 0.450 119 D N 4.450 124.585 120.400 -0.442 0.000 2.751 119 D HA -0.196 4.445 4.640 0.002 0.000 0.233 119 D C 1.192 177.412 176.300 -0.132 0.000 1.149 119 D CA 2.007 55.798 54.000 -0.348 0.000 0.682 119 D CB -1.134 39.370 40.800 -0.493 0.000 1.068 119 D HN 1.252 nan 8.370 nan 0.000 0.429 120 G N -0.975 107.800 108.800 -0.042 0.000 2.176 120 G HA2 -0.344 3.617 3.960 0.002 0.000 0.253 120 G HA3 -0.344 3.617 3.960 0.002 0.000 0.253 120 G C 0.261 175.190 174.900 0.048 0.000 0.979 120 G CA 0.609 45.714 45.100 0.008 0.000 0.641 120 G HN 0.484 nan 8.290 nan 0.000 0.530 121 K N 0.915 121.359 120.400 0.074 0.000 2.207 121 K HA 0.433 4.754 4.320 0.002 0.000 0.255 121 K C -0.726 175.988 176.600 0.190 0.000 0.941 121 K CA -1.104 55.254 56.287 0.117 0.000 0.825 121 K CB 1.265 33.832 32.500 0.112 0.000 1.119 121 K HN 0.046 nan 8.250 nan 0.000 0.430 122 D N 1.528 122.034 120.400 0.178 0.000 2.730 122 D HA -0.166 4.475 4.640 0.002 0.000 0.225 122 D C -0.039 176.434 176.300 0.287 0.000 1.107 122 D CA 1.001 55.127 54.000 0.210 0.000 0.837 122 D CB 0.302 41.194 40.800 0.153 0.000 1.171 122 D HN 0.509 nan 8.370 nan 0.000 0.498 123 Y N 2.536 122.937 120.300 0.168 0.000 2.972 123 Y HA 0.395 4.946 4.550 0.002 0.000 0.229 123 Y C 0.126 176.088 175.900 0.104 0.000 0.980 123 Y CA -0.026 58.169 58.100 0.158 0.000 1.475 123 Y CB 0.591 39.166 38.460 0.192 0.000 1.459 123 Y HN 0.427 nan 8.280 nan 0.000 0.460 124 I N 0.770 121.441 120.570 0.168 0.000 2.802 124 I HA 0.685 4.856 4.170 0.002 0.000 0.298 124 I C -1.780 174.528 176.117 0.320 0.000 1.176 124 I CA -1.017 60.342 61.300 0.098 0.000 1.025 124 I CB 2.124 40.060 38.000 -0.105 0.000 1.243 124 I HN 0.194 nan 8.210 nan 0.000 0.424 125 A N 6.025 129.071 122.820 0.376 0.000 2.486 125 A HA 0.658 4.978 4.320 0.002 0.000 0.300 125 A C -1.820 176.016 177.584 0.421 0.000 1.048 125 A CA -0.511 51.760 52.037 0.390 0.000 0.696 125 A CB 1.628 20.773 19.000 0.242 0.000 1.278 125 A HN 0.601 nan 8.150 nan 0.000 0.405 126 L N 2.264 123.656 121.223 0.282 0.000 2.360 126 L HA 0.300 4.641 4.340 0.002 0.000 0.276 126 L C 0.105 176.918 176.870 -0.095 0.000 1.121 126 L CA -0.107 54.650 54.840 -0.138 0.000 0.845 126 L CB 0.048 41.939 42.059 -0.281 0.000 1.143 126 L HN 0.712 nan 8.230 nan 0.000 0.452 127 N N 3.234 121.837 118.700 -0.162 0.000 2.371 127 N HA -0.038 4.703 4.740 0.002 0.000 0.243 127 N C 0.764 176.201 175.510 -0.123 0.000 1.287 127 N CA -0.062 52.928 53.050 -0.100 0.000 0.911 127 N CB 0.371 38.804 38.487 -0.090 0.000 1.142 127 N HN 0.680 nan 8.380 nan 0.000 0.451 128 E N 0.057 120.202 120.200 -0.091 0.000 2.204 128 E HA -0.210 4.141 4.350 0.002 0.000 0.195 128 E C 0.381 176.918 176.600 -0.105 0.000 0.990 128 E CA 1.081 57.418 56.400 -0.105 0.000 0.821 128 E CB 0.094 29.746 29.700 -0.079 0.000 0.750 128 E HN 0.566 nan 8.360 nan 0.000 0.477 129 D N -0.033 120.308 120.400 -0.099 0.000 2.348 129 D HA -0.164 4.476 4.640 0.002 0.000 0.216 129 D C 0.999 177.227 176.300 -0.121 0.000 0.970 129 D CA 0.361 54.304 54.000 -0.094 0.000 0.889 129 D CB -0.319 40.435 40.800 -0.077 0.000 0.912 129 D HN 0.340 nan 8.370 nan 0.000 0.524 130 L N -0.752 120.370 121.223 -0.168 0.000 4.040 130 L HA -0.230 4.111 4.340 0.002 0.000 0.410 130 L C 0.480 177.207 176.870 -0.238 0.000 1.187 130 L CA 0.611 55.323 54.840 -0.213 0.000 0.956 130 L CB -2.482 39.493 42.059 -0.140 0.000 2.022 130 L HN 0.069 nan 8.230 nan 0.000 0.897 131 S N -2.036 113.519 115.700 -0.241 0.000 2.649 131 S HA 0.226 4.697 4.470 0.002 0.000 0.246 131 S C 0.467 174.929 174.600 -0.230 0.000 1.057 131 S CA 0.383 58.469 58.200 -0.190 0.000 1.051 131 S CB 1.098 64.237 63.200 -0.101 0.000 1.018 131 S HN 0.640 nan 8.310 nan 0.000 0.569 132 S N -0.124 115.370 115.700 -0.343 0.000 2.618 132 S HA 0.789 5.260 4.470 0.002 0.000 0.277 132 S C -1.890 172.457 174.600 -0.422 0.000 1.138 132 S CA -1.010 57.028 58.200 -0.271 0.000 0.844 132 S CB 1.056 64.213 63.200 -0.073 0.000 1.127 132 S HN 0.342 nan 8.310 nan 0.000 0.474 133 W N 0.171 121.506 121.300 0.058 0.000 2.706 133 W HA 0.653 5.315 4.660 0.003 0.000 0.346 133 W C -0.476 176.059 176.519 0.027 0.000 1.071 133 W CA -0.570 56.817 57.345 0.069 0.000 1.206 133 W CB 2.054 31.574 29.460 0.100 0.000 1.413 133 W HN 0.589 nan 8.180 nan 0.000 0.542 134 T N 2.281 117.002 114.554 0.278 0.000 2.791 134 T HA 0.630 4.981 4.350 0.002 0.000 0.288 134 T C -0.271 174.488 174.700 0.098 0.000 0.999 134 T CA -0.447 61.739 62.100 0.145 0.000 0.952 134 T CB 0.696 69.624 68.868 0.101 0.000 0.938 134 T HN 0.497 nan 8.240 nan 0.000 0.444 135 A N 2.144 124.968 122.820 0.006 0.000 2.310 135 A HA 0.784 5.105 4.320 0.002 0.000 0.299 135 A C 1.288 178.821 177.584 -0.086 0.000 1.147 135 A CA -0.440 51.525 52.037 -0.121 0.000 0.818 135 A CB 0.548 19.421 19.000 -0.212 0.000 1.096 135 A HN 0.940 nan 8.150 nan 0.000 0.495 136 A N 1.459 124.213 122.820 -0.109 0.000 1.984 136 A HA 0.360 4.681 4.320 0.002 0.000 0.214 136 A C 0.570 178.142 177.584 -0.020 0.000 1.173 136 A CA 1.598 53.621 52.037 -0.022 0.000 0.673 136 A CB -0.278 18.748 19.000 0.044 0.000 0.830 136 A HN 0.946 nan 8.150 nan 0.000 0.453 137 D N -4.479 115.875 120.400 -0.076 0.000 2.664 137 D HA 0.297 4.938 4.640 0.002 0.000 0.292 137 D C 0.674 176.891 176.300 -0.138 0.000 1.214 137 D CA 0.273 54.244 54.000 -0.049 0.000 0.932 137 D CB -0.040 40.795 40.800 0.058 0.000 1.420 137 D HN -0.047 nan 8.370 nan 0.000 0.471 138 T N -2.949 111.530 114.554 -0.125 0.000 2.867 138 T HA -0.018 4.333 4.350 0.002 0.000 0.268 138 T C 1.940 176.470 174.700 -0.283 0.000 1.057 138 T CA 1.280 63.274 62.100 -0.177 0.000 1.136 138 T CB -0.708 68.080 68.868 -0.133 0.000 0.874 138 T HN 0.562 nan 8.240 nan 0.000 0.466 139 A N 1.994 124.615 122.820 -0.332 0.000 1.902 139 A HA 0.317 4.638 4.320 0.002 0.000 0.217 139 A C 2.780 180.088 177.584 -0.461 0.000 1.181 139 A CA 1.750 53.505 52.037 -0.471 0.000 0.623 139 A CB -1.333 17.188 19.000 -0.798 0.000 0.818 139 A HN 0.729 nan 8.150 nan 0.000 0.443 140 A N -0.914 121.598 122.820 -0.513 0.000 2.067 140 A HA -0.143 4.178 4.320 0.002 0.000 0.219 140 A C 2.027 179.244 177.584 -0.611 0.000 1.158 140 A CA 1.447 52.934 52.037 -0.917 0.000 0.661 140 A CB -0.450 17.838 19.000 -1.188 0.000 0.801 140 A HN 0.668 nan 8.150 nan 0.000 0.452 141 Q N -0.525 119.013 119.800 -0.438 0.000 2.167 141 Q HA -0.061 4.280 4.340 0.002 0.000 0.202 141 Q C 1.812 177.584 176.000 -0.380 0.000 0.970 141 Q CA 1.264 56.864 55.803 -0.339 0.000 0.855 141 Q CB -0.287 28.308 28.738 -0.239 0.000 0.911 141 Q HN 0.771 nan 8.270 nan 0.000 0.438 142 I N 0.042 120.313 120.570 -0.499 0.000 2.226 142 I HA -0.265 3.905 4.170 0.002 0.000 0.245 142 I C 2.101 177.900 176.117 -0.531 0.000 1.100 142 I CA 1.148 62.110 61.300 -0.562 0.000 1.374 142 I CB -0.356 37.084 38.000 -0.933 0.000 1.057 142 I HN 0.165 nan 8.210 nan 0.000 0.413 143 T N -0.154 114.037 114.554 -0.605 0.000 2.746 143 T HA -0.254 4.097 4.350 0.002 0.000 0.267 143 T C 1.861 176.071 174.700 -0.816 0.000 1.039 143 T CA 1.388 63.059 62.100 -0.715 0.000 1.142 143 T CB -0.243 68.186 68.868 -0.733 0.000 0.866 143 T HN 0.403 nan 8.240 nan 0.000 0.444 144 Q N 0.738 120.169 119.800 -0.615 0.000 2.061 144 Q HA -0.137 4.203 4.340 0.002 0.000 0.204 144 Q C 2.483 178.345 176.000 -0.231 0.000 0.984 144 Q CA 1.375 56.917 55.803 -0.436 0.000 0.846 144 Q CB -0.010 28.579 28.738 -0.248 0.000 0.902 144 Q HN 0.450 nan 8.270 nan 0.000 0.421 145 R N 0.190 120.570 120.500 -0.200 0.000 2.081 145 R HA -0.112 4.229 4.340 0.002 0.000 0.235 145 R C 2.467 178.732 176.300 -0.059 0.000 1.131 145 R CA 1.376 57.415 56.100 -0.101 0.000 0.960 145 R CB -0.248 29.984 30.300 -0.113 0.000 0.856 145 R HN 0.168 nan 8.270 nan 0.000 0.436 146 K N -0.078 120.259 120.400 -0.105 0.000 2.063 146 K HA -0.181 4.140 4.320 0.002 0.000 0.208 146 K C 1.631 178.324 176.600 0.155 0.000 1.048 146 K CA 1.331 57.617 56.287 -0.002 0.000 0.928 146 K CB 0.008 32.489 32.500 -0.032 0.000 0.713 146 K HN 0.189 nan 8.250 nan 0.000 0.442 147 W N 1.439 122.628 121.300 -0.185 0.000 2.476 147 W HA 0.021 4.681 4.660 0.001 0.000 0.281 147 W C 1.803 178.306 176.519 -0.028 0.000 1.230 147 W CA 0.390 57.614 57.345 -0.202 0.000 1.287 147 W CB -0.428 28.691 29.460 -0.568 0.000 1.108 147 W HN 0.219 nan 8.180 nan 0.000 0.567 148 E N -0.075 120.253 120.200 0.213 0.000 2.072 148 E HA -0.105 4.246 4.350 0.002 0.000 0.190 148 E C 2.338 179.023 176.600 0.140 0.000 0.982 148 E CA 1.329 57.862 56.400 0.222 0.000 0.803 148 E CB -0.327 29.481 29.700 0.181 0.000 0.755 148 E HN 0.085 nan 8.360 nan 0.000 0.453 149 A N 1.295 124.173 122.820 0.096 0.000 1.902 149 A HA -0.079 4.241 4.320 0.002 0.000 0.217 149 A C 2.271 179.895 177.584 0.066 0.000 1.181 149 A CA 1.635 53.711 52.037 0.066 0.000 0.623 149 A CB -0.432 18.593 19.000 0.043 0.000 0.818 149 A HN 0.273 nan 8.150 nan 0.000 0.443 150 A N -1.537 121.333 122.820 0.083 0.000 2.238 150 A HA 0.292 4.613 4.320 0.002 0.000 0.208 150 A C 1.081 178.694 177.584 0.049 0.000 1.177 150 A CA 0.548 52.618 52.037 0.055 0.000 0.804 150 A CB -0.326 18.703 19.000 0.048 0.000 0.823 150 A HN 0.514 nan 8.150 nan 0.000 0.482 151 R N -1.955 118.601 120.500 0.093 0.000 3.422 151 R HA -0.155 4.186 4.340 0.002 0.000 0.267 151 R C 0.587 176.941 176.300 0.090 0.000 1.074 151 R CA 0.455 56.614 56.100 0.099 0.000 0.718 151 R CB -2.596 27.738 30.300 0.056 0.000 1.157 151 R HN 0.300 nan 8.270 nan 0.000 0.440 152 V N -0.482 119.501 119.914 0.116 0.000 2.515 152 V HA -0.274 3.847 4.120 0.002 0.000 0.250 152 V C 2.653 178.849 176.094 0.170 0.000 1.058 152 V CA 2.212 64.532 62.300 0.034 0.000 1.064 152 V CB -0.415 31.247 31.823 -0.269 0.000 0.675 152 V HN 0.693 nan 8.190 nan 0.000 0.461 153 A N -0.120 122.894 122.820 0.325 0.000 1.940 153 A HA -0.291 4.030 4.320 0.002 0.000 0.219 153 A C 2.173 179.746 177.584 -0.018 0.000 1.176 153 A CA 2.116 54.185 52.037 0.054 0.000 0.631 153 A CB -0.468 18.468 19.000 -0.107 0.000 0.814 153 A HN 0.624 nan 8.150 nan 0.000 0.446 154 E N -1.203 119.007 120.200 0.017 0.000 2.077 154 E HA -0.262 4.088 4.350 0.002 0.000 0.193 154 E C 2.286 178.885 176.600 -0.001 0.000 0.989 154 E CA 1.465 57.865 56.400 -0.001 0.000 0.800 154 E CB -0.133 29.573 29.700 0.009 0.000 0.746 154 E HN 0.678 nan 8.360 nan 0.000 0.452 155 Q N 0.728 120.526 119.800 -0.003 0.000 2.050 155 Q HA -0.140 4.201 4.340 0.002 0.000 0.202 155 Q C 2.012 178.011 176.000 -0.001 0.000 0.980 155 Q CA 1.543 57.336 55.803 -0.017 0.000 0.840 155 Q CB 0.121 28.825 28.738 -0.056 0.000 0.898 155 Q HN 0.058 nan 8.270 nan 0.000 0.424 156 R N -0.254 120.241 120.500 -0.009 0.000 2.075 156 R HA -0.083 4.258 4.340 0.002 0.000 0.232 156 R C 2.341 178.676 176.300 0.057 0.000 1.126 156 R CA 1.485 57.594 56.100 0.014 0.000 0.963 156 R CB -0.601 29.696 30.300 -0.005 0.000 0.858 156 R HN 0.316 nan 8.270 nan 0.000 0.435 157 R N 0.913 121.413 120.500 0.001 0.000 2.081 157 R HA -0.083 4.258 4.340 0.002 0.000 0.235 157 R C 2.189 178.501 176.300 0.020 0.000 1.131 157 R CA 1.473 57.568 56.100 -0.008 0.000 0.960 157 R CB -0.252 30.023 30.300 -0.042 0.000 0.856 157 R HN 0.209 nan 8.270 nan 0.000 0.436 158 A N 0.085 122.926 122.820 0.034 0.000 1.917 158 A HA -0.249 4.072 4.320 0.002 0.000 0.219 158 A C 2.002 179.641 177.584 0.091 0.000 1.182 158 A CA 1.601 53.667 52.037 0.048 0.000 0.633 158 A CB -0.828 18.200 19.000 0.046 0.000 0.819 158 A HN 0.667 nan 8.150 nan 0.000 0.448 159 Y N 0.132 120.431 120.300 -0.002 0.000 2.176 159 Y HA 0.009 4.560 4.550 0.002 0.000 0.291 159 Y C 1.913 177.853 175.900 0.066 0.000 1.122 159 Y CA 1.560 59.676 58.100 0.028 0.000 1.128 159 Y CB -0.347 38.109 38.460 -0.006 0.000 1.005 159 Y HN 0.166 nan 8.280 nan 0.000 0.509 160 L N 0.277 121.479 121.223 -0.035 0.000 2.131 160 L HA -0.193 4.148 4.340 0.002 0.000 0.210 160 L C 2.121 178.929 176.870 -0.103 0.000 1.092 160 L CA 1.781 56.560 54.840 -0.101 0.000 0.759 160 L CB -0.444 41.642 42.059 0.046 0.000 0.903 160 L HN 0.331 nan 8.230 nan 0.000 0.435 161 E N -0.651 119.511 120.200 -0.063 0.000 2.318 161 E HA -0.001 4.350 4.350 0.002 0.000 0.193 161 E C 1.746 178.314 176.600 -0.053 0.000 0.998 161 E CA 0.548 56.919 56.400 -0.049 0.000 0.859 161 E CB 0.208 29.889 29.700 -0.031 0.000 0.812 161 E HN 0.530 nan 8.360 nan 0.000 0.492 162 G N 0.987 109.751 108.800 -0.060 0.000 2.606 162 G HA2 0.022 3.983 3.960 0.002 0.000 0.213 162 G HA3 0.022 3.983 3.960 0.002 0.000 0.213 162 G C 1.245 176.125 174.900 -0.034 0.000 2.020 162 G CA -0.357 44.726 45.100 -0.029 0.000 0.814 162 G HN -0.024 nan 8.290 nan 0.000 0.685 163 L N 0.245 121.478 121.223 0.017 0.000 2.131 163 L HA -0.109 4.232 4.340 0.002 0.000 0.210 163 L C 2.977 179.906 176.870 0.099 0.000 1.092 163 L CA 0.682 55.628 54.840 0.175 0.000 0.759 163 L CB -0.455 41.822 42.059 0.364 0.000 0.903 163 L HN 0.462 nan 8.230 nan 0.000 0.435 164 c N -0.424 117.965 118.600 -0.351 0.000 2.413 164 c HA -0.146 4.425 4.570 0.002 0.000 0.276 164 c C 2.797 176.879 174.090 -0.014 0.000 1.236 164 c CA 0.922 57.081 56.329 -0.284 0.000 1.735 164 c CB -0.428 41.757 42.510 -0.541 0.000 2.031 164 c HN 0.354 nan 8.230 nan 0.000 0.474 165 V N 0.836 120.720 119.914 -0.050 0.000 2.270 165 V HA -0.073 4.048 4.120 0.002 0.000 0.245 165 V C 2.923 178.993 176.094 -0.041 0.000 1.043 165 V CA 2.741 65.028 62.300 -0.022 0.000 1.014 165 V CB -1.477 30.325 31.823 -0.035 0.000 0.645 165 V HN 0.763 nan 8.190 nan 0.000 0.447 166 E N -1.105 119.058 120.200 -0.062 0.000 2.058 166 E HA -0.346 4.005 4.350 0.002 0.000 0.194 166 E C 1.737 178.176 176.600 -0.268 0.000 0.997 166 E CA 2.008 58.310 56.400 -0.164 0.000 0.801 166 E CB -1.085 28.501 29.700 -0.190 0.000 0.746 166 E HN 0.805 nan 8.360 nan 0.000 0.450 167 W N -0.539 120.640 121.300 -0.202 0.000 2.418 167 W HA 0.112 4.773 4.660 0.002 0.000 0.292 167 W C 2.237 178.369 176.519 -0.645 0.000 1.213 167 W CA 0.939 58.028 57.345 -0.426 0.000 1.283 167 W CB -0.297 29.000 29.460 -0.272 0.000 1.119 167 W HN 0.361 nan 8.180 nan 0.000 0.542 168 L N 1.082 122.270 121.223 -0.058 0.000 2.012 168 L HA -0.157 4.184 4.340 0.002 0.000 0.210 168 L C 2.337 179.149 176.870 -0.097 0.000 1.073 168 L CA 1.926 56.769 54.840 0.005 0.000 0.748 168 L CB -0.864 41.255 42.059 0.100 0.000 0.891 168 L HN -0.072 nan 8.230 nan 0.000 0.431 169 R N -0.857 119.566 120.500 -0.129 0.000 2.081 169 R HA -0.175 4.166 4.340 0.002 0.000 0.235 169 R C 2.484 178.670 176.300 -0.190 0.000 1.131 169 R CA 1.606 57.617 56.100 -0.147 0.000 0.960 169 R CB -0.416 29.805 30.300 -0.133 0.000 0.856 169 R HN 0.409 nan 8.270 nan 0.000 0.436 170 R N 0.071 120.409 120.500 -0.270 0.000 2.081 170 R HA -0.170 4.171 4.340 0.002 0.000 0.235 170 R C 1.836 178.054 176.300 -0.136 0.000 1.131 170 R CA 1.542 57.480 56.100 -0.269 0.000 0.960 170 R CB -0.193 29.838 30.300 -0.448 0.000 0.856 170 R HN 0.199 nan 8.270 nan 0.000 0.436 171 Y N 0.970 121.212 120.300 -0.098 0.000 2.181 171 Y HA -0.147 4.404 4.550 0.001 0.000 0.288 171 Y C 2.219 177.838 175.900 -0.468 0.000 1.146 171 Y CA 0.824 58.783 58.100 -0.236 0.000 1.164 171 Y CB -0.703 37.607 38.460 -0.250 0.000 0.982 171 Y HN 0.036 nan 8.280 nan 0.000 0.515 172 L N -0.379 120.709 121.223 -0.225 0.000 2.131 172 L HA -0.194 4.147 4.340 0.002 0.000 0.210 172 L C 2.411 179.120 176.870 -0.268 0.000 1.092 172 L CA 1.609 56.253 54.840 -0.327 0.000 0.759 172 L CB -0.337 41.522 42.059 -0.333 0.000 0.903 172 L HN 0.135 nan 8.230 nan 0.000 0.435 173 E N 0.388 120.474 120.200 -0.190 0.000 2.051 173 E HA -0.146 4.205 4.350 0.002 0.000 0.189 173 E C 1.923 178.451 176.600 -0.120 0.000 0.979 173 E CA 1.064 57.381 56.400 -0.139 0.000 0.803 173 E CB -0.004 29.630 29.700 -0.111 0.000 0.761 173 E HN 0.256 nan 8.360 nan 0.000 0.451 174 N N -0.242 118.401 118.700 -0.096 0.000 2.289 174 N HA -0.051 4.690 4.740 0.002 0.000 0.184 174 N C 1.070 176.541 175.510 -0.065 0.000 1.016 174 N CA 1.408 54.447 53.050 -0.018 0.000 0.872 174 N CB -0.157 38.398 38.487 0.114 0.000 0.973 174 N HN 0.265 nan 8.380 nan 0.000 0.433 175 G N 0.437 109.040 108.800 -0.328 0.000 3.899 175 G HA2 0.041 4.002 3.960 0.002 0.000 0.293 175 G HA3 0.041 4.002 3.960 0.002 0.000 0.293 175 G C 1.137 175.806 174.900 -0.385 0.000 1.054 175 G CA -0.264 44.512 45.100 -0.540 0.000 0.846 175 G HN 0.328 nan 8.290 nan 0.000 0.525 176 K N 0.382 120.643 120.400 -0.231 0.000 2.113 176 K HA -0.158 4.163 4.320 0.002 0.000 0.208 176 K C 1.816 178.355 176.600 -0.101 0.000 1.047 176 K CA 1.768 57.957 56.287 -0.164 0.000 0.928 176 K CB -0.363 32.070 32.500 -0.111 0.000 0.716 176 K HN 0.180 nan 8.250 nan 0.000 0.446 177 E N 0.495 120.653 120.200 -0.070 0.000 2.333 177 E HA -0.122 4.229 4.350 0.002 0.000 0.198 177 E C 1.822 178.405 176.600 -0.028 0.000 1.007 177 E CA 1.451 57.834 56.400 -0.028 0.000 0.845 177 E CB -0.943 28.755 29.700 -0.003 0.000 0.766 177 E HN 0.840 nan 8.360 nan 0.000 0.507 178 T N -2.159 112.355 114.554 -0.067 0.000 3.075 178 T HA 0.254 4.605 4.350 0.002 0.000 0.251 178 T C 1.991 176.621 174.700 -0.116 0.000 0.979 178 T CA -0.007 62.042 62.100 -0.083 0.000 1.033 178 T CB -0.482 68.360 68.868 -0.043 0.000 1.104 178 T HN 0.252 nan 8.240 nan 0.000 0.473 179 L N 0.700 121.826 121.223 -0.161 0.000 2.217 179 L HA 0.149 4.490 4.340 0.002 0.000 0.211 179 L C 2.127 179.030 176.870 0.054 0.000 1.107 179 L CA 1.139 55.923 54.840 -0.095 0.000 0.783 179 L CB -0.462 41.401 42.059 -0.327 0.000 0.919 179 L HN 0.347 nan 8.230 nan 0.000 0.442 180 Q N -0.262 119.543 119.800 0.008 0.000 2.175 180 Q HA 0.198 4.539 4.340 0.002 0.000 0.225 180 Q C 0.031 176.103 176.000 0.119 0.000 0.837 180 Q CA -0.099 55.762 55.803 0.097 0.000 1.032 180 Q CB 0.903 29.642 28.738 0.002 0.000 1.137 180 Q HN 0.217 nan 8.270 nan 0.000 0.483 181 R N 0.759 121.336 120.500 0.128 0.000 2.480 181 R HA 0.624 4.965 4.340 0.002 0.000 0.306 181 R C -1.417 175.018 176.300 0.224 0.000 0.958 181 R CA -0.274 55.904 56.100 0.131 0.000 0.861 181 R CB 1.416 31.760 30.300 0.073 0.000 1.171 181 R HN 0.095 nan 8.270 nan 0.000 0.445 182 A N 3.613 126.572 122.820 0.233 0.000 2.290 182 A HA 0.343 4.663 4.320 0.002 0.000 0.310 182 A C -1.066 176.698 177.584 0.301 0.000 1.202 182 A CA -0.646 51.584 52.037 0.323 0.000 0.837 182 A CB 0.789 19.939 19.000 0.249 0.000 1.139 182 A HN 0.698 nan 8.150 nan 0.000 0.509 183 D N 4.120 124.748 120.400 0.381 0.000 2.329 183 D HA 0.423 5.064 4.640 0.002 0.000 0.232 183 D C -2.454 173.991 176.300 0.241 0.000 1.088 183 D CA -1.244 52.920 54.000 0.273 0.000 0.835 183 D CB 1.421 42.372 40.800 0.252 0.000 1.078 183 D HN 0.288 nan 8.370 nan 0.000 0.495 184 P HA 0.163 nan 4.420 nan 0.000 0.271 184 P C -2.548 174.771 177.300 0.031 0.000 1.218 184 P CA -1.296 61.844 63.100 0.066 0.000 0.780 184 P CB -0.045 31.708 31.700 0.088 0.000 0.901 185 P HA 0.149 nan 4.420 nan 0.000 0.271 185 P C -0.478 176.888 177.300 0.110 0.000 1.216 185 P CA 0.081 63.231 63.100 0.083 0.000 0.776 185 P CB 0.570 32.218 31.700 -0.085 0.000 0.881 186 K N 1.509 122.012 120.400 0.172 0.000 2.258 186 K HA 0.391 4.712 4.320 0.002 0.000 0.284 186 K C 0.434 177.165 176.600 0.219 0.000 1.051 186 K CA -0.223 56.159 56.287 0.159 0.000 0.923 186 K CB 0.439 33.025 32.500 0.144 0.000 1.046 186 K HN 0.487 nan 8.250 nan 0.000 0.474 187 T N 0.519 115.190 114.554 0.195 0.000 2.841 187 T HA 0.485 4.836 4.350 0.002 0.000 0.283 187 T C -0.677 174.194 174.700 0.286 0.000 1.000 187 T CA -0.987 61.239 62.100 0.211 0.000 0.977 187 T CB 1.247 70.173 68.868 0.097 0.000 0.979 187 T HN 0.794 nan 8.240 nan 0.000 0.446 188 H N -0.370 118.816 119.070 0.194 0.000 3.014 188 H HA 0.650 5.207 4.556 0.001 0.000 0.337 188 H C -2.142 173.366 175.328 0.299 0.000 1.320 188 H CA -1.057 55.105 56.048 0.191 0.000 1.128 188 H CB 1.171 31.015 29.762 0.136 0.000 1.862 188 H HN 0.548 nan 8.280 nan 0.000 0.536 189 V N 2.207 122.296 119.914 0.291 0.000 2.409 189 V HA 0.368 4.489 4.120 0.002 0.000 0.291 189 V C 0.446 176.775 176.094 0.392 0.000 1.020 189 V CA -0.303 62.193 62.300 0.327 0.000 0.848 189 V CB 1.375 33.442 31.823 0.406 0.000 0.990 189 V HN 1.016 nan 8.190 nan 0.000 0.430 190 T N 0.606 115.331 114.554 0.286 0.000 2.943 190 T HA 0.531 4.882 4.350 0.002 0.000 0.284 190 T C -0.583 173.972 174.700 -0.242 0.000 1.015 190 T CA -0.609 61.551 62.100 0.100 0.000 1.042 190 T CB 1.776 70.727 68.868 0.138 0.000 1.055 190 T HN 0.728 nan 8.240 nan 0.000 0.500 191 H N 1.399 120.096 119.070 -0.622 0.000 2.823 191 H HA 0.271 4.828 4.556 0.002 0.000 0.332 191 H C -1.216 173.673 175.328 -0.731 0.000 0.980 191 H CA -0.582 55.011 56.048 -0.759 0.000 1.286 191 H CB 0.738 29.898 29.762 -1.004 0.000 1.541 191 H HN 0.748 nan 8.280 nan 0.000 0.521 192 H N 5.590 124.347 119.070 -0.522 0.000 2.800 192 H HA 0.246 4.803 4.556 0.002 0.000 0.322 192 H C -2.584 172.473 175.328 -0.451 0.000 0.979 192 H CA -1.990 53.847 56.048 -0.351 0.000 1.277 192 H CB 1.717 31.346 29.762 -0.222 0.000 1.484 192 H HN 0.461 nan 8.280 nan 0.000 0.512 193 P HA -0.078 nan 4.420 nan 0.000 0.267 193 P C 0.723 177.926 177.300 -0.161 0.000 1.201 193 P CA 0.120 63.091 63.100 -0.215 0.000 0.775 193 P CB 1.451 33.091 31.700 -0.101 0.000 0.854 194 V N -0.030 119.784 119.914 -0.166 0.000 3.426 194 V HA 0.164 4.285 4.120 0.002 0.000 0.271 194 V C 0.183 176.191 176.094 -0.143 0.000 1.530 194 V CA 1.284 63.500 62.300 -0.139 0.000 1.021 194 V CB 0.548 32.287 31.823 -0.140 0.000 0.824 194 V HN 0.835 nan 8.190 nan 0.000 0.432 195 S N -2.080 113.512 115.700 -0.179 0.000 2.636 195 S HA 0.401 4.872 4.470 0.002 0.000 0.268 195 S C 0.591 175.027 174.600 -0.275 0.000 1.159 195 S CA 0.490 58.538 58.200 -0.253 0.000 0.815 195 S CB 0.863 63.841 63.200 -0.369 0.000 1.130 195 S HN 0.245 nan 8.310 nan 0.000 0.471 196 D N -0.355 119.840 120.400 -0.342 0.000 2.351 196 D HA -0.006 4.635 4.640 0.002 0.000 0.216 196 D C 1.307 177.524 176.300 -0.139 0.000 0.968 196 D CA 1.555 55.431 54.000 -0.206 0.000 0.899 196 D CB -0.873 nan 40.800 nan 0.000 0.907 196 D HN 0.820 nan 8.370 nan 0.000 0.514 197 H N -3.128 115.930 119.070 -0.020 0.000 3.367 197 H HA 0.486 5.043 4.556 0.002 0.000 0.257 197 H C -0.503 174.804 175.328 -0.035 0.000 1.201 197 H CA -0.211 55.827 56.048 -0.017 0.000 1.102 197 H CB 0.508 30.265 29.762 -0.009 0.000 1.656 197 H HN 0.346 nan 8.280 nan 0.000 0.662 198 E N 1.049 121.212 120.200 -0.061 0.000 2.392 198 E HA 0.785 5.136 4.350 0.002 0.000 0.269 198 E C -1.277 175.226 176.600 -0.162 0.000 0.924 198 E CA -1.195 55.163 56.400 -0.070 0.000 0.784 198 E CB 2.993 32.663 29.700 -0.050 0.000 1.292 198 E HN 0.363 nan 8.360 nan 0.000 0.447 199 A N 0.841 123.520 122.820 -0.236 0.000 2.566 199 A HA 0.517 4.838 4.320 0.002 0.000 0.297 199 A C -0.971 176.341 177.584 -0.453 0.000 1.059 199 A CA -0.720 51.072 52.037 -0.407 0.000 0.691 199 A CB 1.723 20.353 19.000 -0.617 0.000 1.282 199 A HN 0.404 nan 8.150 nan 0.000 0.401 200 T N 2.622 116.909 114.554 -0.445 0.000 2.749 200 T HA 0.481 4.832 4.350 0.002 0.000 0.295 200 T C -0.119 174.295 174.700 -0.477 0.000 0.936 200 T CA 0.212 62.082 62.100 -0.384 0.000 1.060 200 T CB -0.115 68.623 68.868 -0.217 0.000 0.904 200 T HN 0.405 nan 8.240 nan 0.000 0.500 201 L N 4.095 125.019 121.223 -0.498 0.000 2.264 201 L HA 0.537 4.878 4.340 0.002 0.000 0.289 201 L C 0.533 177.288 176.870 -0.193 0.000 1.044 201 L CA -0.638 53.963 54.840 -0.398 0.000 0.807 201 L CB 1.078 42.790 42.059 -0.579 0.000 1.192 201 L HN 0.426 nan 8.230 nan 0.000 0.425 202 R N 2.750 123.255 120.500 0.009 0.000 2.437 202 R HA 0.426 4.767 4.340 0.002 0.000 0.310 202 R C -1.268 175.155 176.300 0.205 0.000 0.955 202 R CA -0.461 55.668 56.100 0.049 0.000 0.851 202 R CB 1.618 31.784 30.300 -0.223 0.000 1.161 202 R HN 0.670 nan 8.270 nan 0.000 0.446 203 c N 6.478 125.241 118.600 0.273 0.000 2.255 203 c HA 0.506 5.077 4.570 0.002 0.000 0.326 203 c C -0.970 173.103 174.090 -0.028 0.000 1.258 203 c CA -0.626 55.766 56.329 0.105 0.000 1.676 203 c CB -0.617 41.803 42.510 -0.150 0.000 2.314 203 c HN 0.868 nan 8.230 nan 0.000 0.509 204 W N 4.383 125.652 121.300 -0.052 0.000 2.469 204 W HA 0.602 5.263 4.660 0.001 0.000 0.320 204 W C 0.004 176.561 176.519 0.063 0.000 1.086 204 W CA -0.381 56.964 57.345 0.000 0.000 1.211 204 W CB 1.379 30.682 29.460 -0.262 0.000 1.298 204 W HN 0.874 nan 8.180 nan 0.000 0.525 205 A N 4.956 128.027 122.820 0.418 0.000 2.311 205 A HA 0.851 5.172 4.320 0.002 0.000 0.306 205 A C -1.355 176.592 177.584 0.606 0.000 1.189 205 A CA -0.571 51.694 52.037 0.380 0.000 0.791 205 A CB 0.475 19.561 19.000 0.143 0.000 1.172 205 A HN 0.683 nan 8.150 nan 0.000 0.481 206 L N 1.344 122.870 121.223 0.504 0.000 2.354 206 L HA 0.739 5.080 4.340 0.002 0.000 0.264 206 L C 1.150 178.193 176.870 0.288 0.000 1.008 206 L CA -0.320 54.749 54.840 0.382 0.000 0.819 206 L CB 2.079 44.311 42.059 0.289 0.000 1.339 206 L HN 1.200 nan 8.230 nan 0.000 0.420 207 G N 1.651 110.512 108.800 0.101 0.000 2.221 207 G HA2 -0.295 3.666 3.960 0.002 0.000 0.265 207 G HA3 -0.295 3.666 3.960 0.002 0.000 0.265 207 G C -0.288 174.689 174.900 0.127 0.000 1.041 207 G CA 0.582 45.718 45.100 0.059 0.000 0.807 207 G HN 0.551 nan 8.290 nan 0.000 0.502 208 F N -1.554 118.480 119.950 0.142 0.000 2.403 208 F HA 0.871 5.399 4.527 0.002 0.000 0.326 208 F C -0.150 175.884 175.800 0.390 0.000 1.081 208 F CA -2.509 55.555 58.000 0.107 0.000 1.041 208 F CB 1.209 40.067 39.000 -0.237 0.000 1.234 208 F HN 0.164 nan 8.300 nan 0.000 0.503 209 Y N 2.429 123.035 120.300 0.510 0.000 2.482 209 Y HA 0.461 5.012 4.550 0.001 0.000 0.334 209 Y C -2.831 173.379 175.900 0.517 0.000 1.091 209 Y CA -2.353 56.055 58.100 0.513 0.000 1.027 209 Y CB 2.266 40.937 38.460 0.351 0.000 1.306 209 Y HN 0.515 nan 8.280 nan 0.000 0.446 210 P HA 0.157 nan 4.420 nan 0.000 0.282 210 P C -0.077 177.182 177.300 -0.068 0.000 1.286 210 P CA 0.554 63.319 63.100 -0.559 0.000 0.777 210 P CB 0.758 32.154 31.700 -0.507 0.000 1.184 211 A N -1.024 121.491 122.820 -0.508 0.000 1.968 211 A HA -0.104 4.217 4.320 0.002 0.000 0.217 211 A C 1.135 178.691 177.584 -0.047 0.000 1.169 211 A CA 0.989 52.659 52.037 -0.612 0.000 0.638 211 A CB -1.184 17.010 19.000 -1.344 0.000 0.812 211 A HN 0.593 nan 8.150 nan 0.000 0.446 212 E N 0.011 120.131 120.200 -0.134 0.000 2.585 212 E HA 0.310 4.661 4.350 0.002 0.000 0.252 212 E C -0.541 176.023 176.600 -0.060 0.000 0.981 212 E CA 0.569 56.905 56.400 -0.107 0.000 0.943 212 E CB -0.155 29.447 29.700 -0.162 0.000 0.923 212 E HN 0.417 nan 8.360 nan 0.000 0.486 213 I N 3.106 123.638 120.570 -0.063 0.000 2.908 213 I HA 0.326 4.497 4.170 0.002 0.000 0.300 213 I C -1.367 174.689 176.117 -0.101 0.000 1.385 213 I CA -0.398 60.837 61.300 -0.109 0.000 1.004 213 I CB 2.277 40.067 38.000 -0.350 0.000 1.309 213 I HN 0.462 nan 8.210 nan 0.000 0.449 214 T N 6.576 121.070 114.554 -0.099 0.000 2.840 214 T HA 0.617 4.967 4.350 0.002 0.000 0.287 214 T C -1.029 173.623 174.700 -0.080 0.000 0.991 214 T CA -0.365 61.690 62.100 -0.075 0.000 0.964 214 T CB 1.318 70.153 68.868 -0.055 0.000 0.954 214 T HN 0.192 nan 8.240 nan 0.000 0.438 215 L N 4.002 125.181 121.223 -0.072 0.000 2.325 215 L HA 0.679 5.020 4.340 0.002 0.000 0.281 215 L C 0.323 177.159 176.870 -0.056 0.000 1.004 215 L CA -0.265 54.524 54.840 -0.086 0.000 0.823 215 L CB 1.807 43.813 42.059 -0.087 0.000 1.236 215 L HN 0.853 nan 8.230 nan 0.000 0.415 216 T N -1.583 112.930 114.554 -0.067 0.000 2.916 216 T HA 0.551 4.902 4.350 0.002 0.000 0.298 216 T C -0.973 173.729 174.700 0.004 0.000 1.031 216 T CA -0.730 61.376 62.100 0.010 0.000 0.993 216 T CB 0.827 69.710 68.868 0.026 0.000 1.045 216 T HN 0.302 nan 8.240 nan 0.000 0.454 217 W N 1.369 122.745 121.300 0.128 0.000 2.438 217 W HA 0.587 5.247 4.660 0.001 0.000 0.324 217 W C 0.389 177.012 176.519 0.174 0.000 1.119 217 W CA -0.428 57.023 57.345 0.177 0.000 1.221 217 W CB 1.467 31.025 29.460 0.164 0.000 1.253 217 W HN 0.620 nan 8.180 nan 0.000 0.555 218 Q N 2.263 122.391 119.800 0.547 0.000 2.359 218 Q HA 0.403 4.744 4.340 0.002 0.000 0.274 218 Q C -0.928 175.217 176.000 0.240 0.000 1.074 218 Q CA -1.279 54.713 55.803 0.314 0.000 0.810 218 Q CB 2.979 31.836 28.738 0.198 0.000 1.342 218 Q HN 0.385 nan 8.270 nan 0.000 0.427 219 R N 1.996 122.503 120.500 0.012 0.000 2.288 219 R HA 0.187 4.528 4.340 0.002 0.000 0.326 219 R C -1.058 175.152 176.300 -0.150 0.000 0.959 219 R CA -0.141 55.778 56.100 -0.302 0.000 0.834 219 R CB 0.463 30.424 30.300 -0.565 0.000 1.157 219 R HN 0.630 nan 8.270 nan 0.000 0.470 220 D N 3.752 124.088 120.400 -0.107 0.000 2.708 220 D HA -0.193 4.448 4.640 0.002 0.000 0.236 220 D C 0.860 177.153 176.300 -0.011 0.000 1.146 220 D CA 1.966 55.940 54.000 -0.043 0.000 0.662 220 D CB -1.121 39.644 40.800 -0.059 0.000 1.059 220 D HN 1.046 nan 8.370 nan 0.000 0.428 221 G N -1.675 107.136 108.800 0.017 0.000 2.225 221 G HA2 -0.327 3.634 3.960 0.002 0.000 0.254 221 G HA3 -0.327 3.634 3.960 0.002 0.000 0.254 221 G C 0.105 174.998 174.900 -0.013 0.000 0.988 221 G CA 0.524 45.628 45.100 0.006 0.000 0.625 221 G HN 0.691 nan 8.290 nan 0.000 0.527 222 E N 1.222 121.418 120.200 -0.007 0.000 2.283 222 E HA 0.505 4.856 4.350 0.002 0.000 0.278 222 E C 0.488 177.102 176.600 0.024 0.000 1.027 222 E CA 0.752 57.150 56.400 -0.003 0.000 0.843 222 E CB 0.493 30.188 29.700 -0.008 0.000 1.062 222 E HN 1.171 nan 8.360 nan 0.000 0.401 223 D N 3.151 123.565 120.400 0.023 0.000 2.425 223 D HA 0.089 4.729 4.640 0.002 0.000 0.247 223 D C 0.461 176.809 176.300 0.080 0.000 1.147 223 D CA -0.258 53.774 54.000 0.052 0.000 0.879 223 D CB 0.413 41.230 40.800 0.027 0.000 1.179 223 D HN 0.419 nan 8.370 nan 0.000 0.456 224 Q N 1.769 121.651 119.800 0.137 0.000 2.526 224 Q HA 0.128 4.469 4.340 0.002 0.000 0.353 224 Q C 1.675 177.749 176.000 0.123 0.000 0.977 224 Q CA -0.021 55.867 55.803 0.142 0.000 1.027 224 Q CB -0.010 28.855 28.738 0.211 0.000 1.272 224 Q HN 0.776 nan 8.270 nan 0.000 0.420 225 T N -0.255 114.351 114.554 0.088 0.000 2.635 225 T HA -0.231 4.120 4.350 0.002 0.000 0.267 225 T C 1.667 176.401 174.700 0.057 0.000 1.040 225 T CA 1.425 63.567 62.100 0.069 0.000 1.156 225 T CB 0.116 69.010 68.868 0.043 0.000 0.863 225 T HN 0.202 nan 8.240 nan 0.000 0.430 226 Q N 0.762 120.589 119.800 0.045 0.000 2.435 226 Q HA -0.004 4.337 4.340 0.002 0.000 0.207 226 Q C 1.271 177.290 176.000 0.032 0.000 0.956 226 Q CA 0.881 56.704 55.803 0.032 0.000 0.917 226 Q CB -0.036 28.717 28.738 0.025 0.000 0.997 226 Q HN 0.477 nan 8.270 nan 0.000 0.497 227 D N -1.042 119.384 120.400 0.042 0.000 2.398 227 D HA 0.071 4.712 4.640 0.002 0.000 0.210 227 D C -0.470 175.846 176.300 0.026 0.000 1.094 227 D CA 0.175 54.192 54.000 0.028 0.000 0.839 227 D CB 0.676 41.492 40.800 0.027 0.000 0.963 227 D HN 0.040 nan 8.370 nan 0.000 0.506 228 T N 1.186 115.777 114.554 0.061 0.000 2.743 228 T HA 0.122 4.473 4.350 0.002 0.000 0.293 228 T C 0.147 174.896 174.700 0.080 0.000 0.945 228 T CA -0.296 61.862 62.100 0.096 0.000 1.030 228 T CB 2.032 71.010 68.868 0.183 0.000 0.912 228 T HN -0.029 nan 8.240 nan 0.000 0.483 229 E N 3.195 123.454 120.200 0.100 0.000 2.152 229 E HA 0.356 4.707 4.350 0.002 0.000 0.285 229 E C -1.156 175.492 176.600 0.080 0.000 1.043 229 E CA -0.581 55.881 56.400 0.104 0.000 0.839 229 E CB 0.389 30.204 29.700 0.192 0.000 1.069 229 E HN 0.342 nan 8.360 nan 0.000 0.399 230 L N 6.721 127.903 121.223 -0.070 0.000 2.406 230 L HA 0.281 4.622 4.340 0.002 0.000 0.270 230 L C -0.837 175.829 176.870 -0.340 0.000 0.982 230 L CA -0.839 53.897 54.840 -0.174 0.000 0.843 230 L CB 1.501 43.523 42.059 -0.061 0.000 1.225 230 L HN 0.386 nan 8.230 nan 0.000 0.412 231 V N 1.462 120.976 119.914 -0.667 0.000 2.881 231 V HA 0.414 4.535 4.120 0.002 0.000 0.303 231 V C 0.435 176.326 176.094 -0.338 0.000 1.070 231 V CA -0.671 61.262 62.300 -0.610 0.000 1.074 231 V CB 1.103 32.340 31.823 -0.977 0.000 1.012 231 V HN 0.923 nan 8.190 nan 0.000 0.482 232 E N 1.756 121.824 120.200 -0.220 0.000 2.413 232 E HA 0.095 4.445 4.350 0.002 0.000 0.263 232 E C -0.145 176.406 176.600 -0.080 0.000 1.015 232 E CA -0.341 55.987 56.400 -0.119 0.000 0.916 232 E CB 0.580 30.232 29.700 -0.081 0.000 0.947 232 E HN 0.885 nan 8.360 nan 0.000 0.440 233 T N 5.513 120.059 114.554 -0.015 0.000 2.829 233 T HA 0.050 4.401 4.350 0.002 0.000 0.293 233 T C 0.061 174.830 174.700 0.116 0.000 0.970 233 T CA 0.139 62.287 62.100 0.080 0.000 1.168 233 T CB -0.075 68.847 68.868 0.091 0.000 0.911 233 T HN 0.411 nan 8.240 nan 0.000 0.535 234 R N 3.654 124.247 120.500 0.155 0.000 2.711 234 R HA 0.584 4.925 4.340 0.002 0.000 0.284 234 R C -3.155 173.251 176.300 0.176 0.000 0.968 234 R CA -2.540 53.648 56.100 0.146 0.000 0.924 234 R CB 1.172 31.521 30.300 0.081 0.000 1.162 234 R HN 0.254 nan 8.270 nan 0.000 0.465 235 P HA 0.079 nan 4.420 nan 0.000 0.276 235 P C -0.020 177.187 177.300 -0.155 0.000 1.230 235 P CA -0.148 62.831 63.100 -0.201 0.000 0.776 235 P CB 1.594 33.188 31.700 -0.176 0.000 0.888 236 A N 3.102 125.781 122.820 -0.234 0.000 2.014 236 A HA 0.240 4.561 4.320 0.002 0.000 0.218 236 A C 1.668 179.191 177.584 -0.102 0.000 1.163 236 A CA 1.593 53.558 52.037 -0.121 0.000 0.652 236 A CB -1.266 17.661 19.000 -0.121 0.000 0.808 236 A HN 0.706 nan 8.150 nan 0.000 0.449 237 G N -0.424 108.289 108.800 -0.144 0.000 2.201 237 G HA2 -0.201 3.760 3.960 0.002 0.000 0.212 237 G HA3 -0.201 3.760 3.960 0.002 0.000 0.212 237 G C 0.098 174.938 174.900 -0.100 0.000 0.994 237 G CA 0.693 45.732 45.100 -0.102 0.000 0.644 237 G HN 0.872 nan 8.290 nan 0.000 0.508 238 D N -0.640 119.688 120.400 -0.119 0.000 2.623 238 D HA 0.371 5.012 4.640 0.002 0.000 0.252 238 D C 1.152 177.389 176.300 -0.106 0.000 1.294 238 D CA -0.301 53.644 54.000 -0.092 0.000 0.824 238 D CB -0.225 40.536 40.800 -0.066 0.000 1.070 238 D HN 0.496 nan 8.370 nan 0.000 0.487 239 R N -1.311 119.093 120.500 -0.160 0.000 3.840 239 R HA -0.152 4.189 4.340 0.002 0.000 0.464 239 R C 0.257 176.447 176.300 -0.184 0.000 0.986 239 R CA 1.469 57.483 56.100 -0.143 0.000 1.305 239 R CB -2.761 27.520 30.300 -0.031 0.000 1.950 239 R HN 0.553 nan 8.270 nan 0.000 0.526 240 T N -2.193 112.204 114.554 -0.262 0.000 2.923 240 T HA 0.746 5.097 4.350 0.002 0.000 0.281 240 T C 0.011 174.330 174.700 -0.634 0.000 0.995 240 T CA -0.665 61.297 62.100 -0.231 0.000 0.985 240 T CB 1.309 70.123 68.868 -0.090 0.000 1.114 240 T HN 0.079 nan 8.240 nan 0.000 0.548 241 F N -0.332 119.350 119.950 -0.447 0.000 2.611 241 F HA 0.605 5.133 4.527 0.001 0.000 0.324 241 F C 0.383 175.673 175.800 -0.849 0.000 1.061 241 F CA -0.977 56.647 58.000 -0.626 0.000 0.954 241 F CB 2.389 41.002 39.000 -0.645 0.000 1.301 241 F HN 0.581 nan 8.300 nan 0.000 0.482 242 Q N 0.979 120.696 119.800 -0.137 0.000 2.451 242 Q HA 0.676 5.017 4.340 0.002 0.000 0.281 242 Q C -1.443 174.767 176.000 0.349 0.000 1.099 242 Q CA -1.341 54.564 55.803 0.171 0.000 0.806 242 Q CB 3.765 32.655 28.738 0.253 0.000 1.419 242 Q HN 0.528 nan 8.270 nan 0.000 0.427 243 K N 1.219 121.881 120.400 0.436 0.000 2.598 243 K HA 0.415 4.736 4.320 0.002 0.000 0.271 243 K C -2.017 174.676 176.600 0.154 0.000 0.947 243 K CA -0.582 55.827 56.287 0.202 0.000 0.854 243 K CB 1.820 34.456 32.500 0.226 0.000 1.401 243 K HN 0.761 nan 8.250 nan 0.000 0.415 244 W N 1.087 122.304 121.300 -0.137 0.000 3.031 244 W HA 0.835 5.496 4.660 0.002 0.000 0.337 244 W C -1.817 174.592 176.519 -0.182 0.000 1.187 244 W CA -1.114 56.029 57.345 -0.335 0.000 1.166 244 W CB 1.411 30.293 29.460 -0.963 0.000 1.437 244 W HN 0.667 nan 8.180 nan 0.000 0.551 245 A N 1.368 124.394 122.820 0.343 0.000 2.374 245 A HA 0.864 5.185 4.320 0.002 0.000 0.305 245 A C -1.339 176.641 177.584 0.660 0.000 1.053 245 A CA -0.562 51.727 52.037 0.421 0.000 0.726 245 A CB 1.301 20.465 19.000 0.274 0.000 1.229 245 A HN 1.240 nan 8.150 nan 0.000 0.431 246 A N 1.240 124.361 122.820 0.502 0.000 2.401 246 A HA 0.866 5.187 4.320 0.002 0.000 0.310 246 A C -0.481 177.014 177.584 -0.148 0.000 1.075 246 A CA -0.252 51.882 52.037 0.162 0.000 0.746 246 A CB 1.479 20.533 19.000 0.090 0.000 1.277 246 A HN 2.162 nan 8.150 nan 0.000 0.425 247 V N -0.648 118.951 119.914 -0.526 0.000 2.925 247 V HA 0.793 4.914 4.120 0.002 0.000 0.311 247 V C -0.559 175.240 176.094 -0.492 0.000 1.104 247 V CA -0.879 61.100 62.300 -0.535 0.000 0.954 247 V CB 1.327 32.671 31.823 -0.798 0.000 1.022 247 V HN 0.682 nan 8.190 nan 0.000 0.427 248 V N 4.140 123.849 119.914 -0.341 0.000 2.383 248 V HA 0.659 4.780 4.120 0.002 0.000 0.275 248 V C 0.261 176.153 176.094 -0.336 0.000 1.036 248 V CA -0.082 62.037 62.300 -0.302 0.000 0.889 248 V CB 1.183 32.900 31.823 -0.177 0.000 0.985 248 V HN 1.113 nan 8.190 nan 0.000 0.459 249 V N 3.814 123.490 119.914 -0.396 0.000 2.823 249 V HA 0.762 4.883 4.120 0.002 0.000 0.312 249 V C -2.873 173.123 176.094 -0.162 0.000 1.072 249 V CA -2.982 59.088 62.300 -0.383 0.000 0.937 249 V CB 2.197 33.537 31.823 -0.804 0.000 1.013 249 V HN 0.640 nan 8.190 nan 0.000 0.430 250 P HA 0.241 nan 4.420 nan 0.000 0.267 250 P C -0.068 177.257 177.300 0.041 0.000 1.205 250 P CA 0.366 63.487 63.100 0.035 0.000 0.765 250 P CB 0.552 32.294 31.700 0.070 0.000 0.828 251 S N 2.417 118.148 115.700 0.052 0.000 2.552 251 S HA 0.317 4.788 4.470 0.002 0.000 0.289 251 S C 1.603 176.252 174.600 0.082 0.000 1.304 251 S CA 1.176 59.413 58.200 0.061 0.000 1.063 251 S CB -0.485 62.752 63.200 0.061 0.000 0.848 251 S HN 0.899 nan 8.310 nan 0.000 0.499 252 G N 2.796 111.653 108.800 0.094 0.000 2.176 252 G HA2 -0.224 3.737 3.960 0.002 0.000 0.253 252 G HA3 -0.224 3.737 3.960 0.002 0.000 0.253 252 G C 0.230 175.209 174.900 0.132 0.000 0.979 252 G CA 0.267 45.433 45.100 0.111 0.000 0.641 252 G HN 0.696 nan 8.290 nan 0.000 0.530 253 E N -0.214 120.074 120.200 0.146 0.000 2.558 253 E HA 0.227 4.578 4.350 0.002 0.000 0.205 253 E C 1.442 178.217 176.600 0.291 0.000 1.006 253 E CA 0.002 56.518 56.400 0.194 0.000 0.961 253 E CB 0.244 30.064 29.700 0.201 0.000 1.044 253 E HN 0.535 nan 8.360 nan 0.000 0.465 254 E N 0.846 121.202 120.200 0.261 0.000 2.153 254 E HA -0.176 4.175 4.350 0.002 0.000 0.194 254 E C 1.788 178.641 176.600 0.421 0.000 0.988 254 E CA 0.792 57.382 56.400 0.317 0.000 0.811 254 E CB 0.087 29.979 29.700 0.319 0.000 0.746 254 E HN 0.076 nan 8.360 nan 0.000 0.466 255 Q N 0.217 120.216 119.800 0.331 0.000 2.291 255 Q HA -0.054 4.287 4.340 0.002 0.000 0.205 255 Q C 1.775 177.905 176.000 0.216 0.000 0.970 255 Q CA 0.907 56.860 55.803 0.250 0.000 0.876 255 Q CB 0.004 28.838 28.738 0.160 0.000 0.935 255 Q HN 0.310 nan 8.270 nan 0.000 0.455 256 R N -0.999 119.627 120.500 0.210 0.000 2.189 256 R HA -0.062 4.279 4.340 0.002 0.000 0.223 256 R C 0.069 176.364 176.300 -0.007 0.000 1.092 256 R CA 0.439 56.568 56.100 0.048 0.000 0.989 256 R CB 0.139 30.392 30.300 -0.078 0.000 0.876 256 R HN 0.136 nan 8.270 nan 0.000 0.457 257 Y N 0.313 120.732 120.300 0.198 0.000 2.323 257 Y HA 0.194 4.745 4.550 0.002 0.000 0.331 257 Y C 0.521 176.675 175.900 0.425 0.000 1.092 257 Y CA -0.584 57.698 58.100 0.302 0.000 1.150 257 Y CB 1.752 40.337 38.460 0.209 0.000 1.200 257 Y HN -0.118 nan 8.280 nan 0.000 0.472 258 T N -0.620 114.280 114.554 0.577 0.000 2.886 258 T HA 0.465 4.816 4.350 0.002 0.000 0.292 258 T C -0.974 173.758 174.700 0.053 0.000 1.012 258 T CA -0.845 61.425 62.100 0.283 0.000 0.982 258 T CB 1.029 69.990 68.868 0.154 0.000 1.018 258 T HN 0.764 nan 8.240 nan 0.000 0.451 259 c N 3.259 121.572 118.600 -0.478 0.000 2.358 259 c HA 0.746 5.317 4.570 0.002 0.000 0.342 259 c C -0.740 172.988 174.090 -0.603 0.000 1.234 259 c CA -0.184 55.645 56.329 -0.833 0.000 1.969 259 c CB -0.796 41.007 42.510 -1.179 0.000 2.346 259 c HN 1.054 nan 8.230 nan 0.000 0.525 260 H N 2.429 121.323 119.070 -0.293 0.000 2.547 260 H HA 0.618 5.175 4.556 0.001 0.000 0.342 260 H C -0.681 174.555 175.328 -0.154 0.000 1.048 260 H CA -0.338 55.614 56.048 -0.160 0.000 1.204 260 H CB 1.675 31.380 29.762 -0.095 0.000 1.493 260 H HN 0.478 nan 8.280 nan 0.000 0.511 261 V N 3.909 123.801 119.914 -0.037 0.000 2.444 261 V HA 0.328 4.448 4.120 0.002 0.000 0.294 261 V C -0.517 175.562 176.094 -0.026 0.000 1.022 261 V CA -0.771 61.491 62.300 -0.063 0.000 0.850 261 V CB 1.597 33.365 31.823 -0.091 0.000 0.992 261 V HN 0.756 nan 8.190 nan 0.000 0.426 262 Q N 4.043 123.824 119.800 -0.032 0.000 2.330 262 Q HA 0.612 4.953 4.340 0.002 0.000 0.269 262 Q C -1.140 174.862 176.000 0.005 0.000 1.022 262 Q CA -0.576 55.219 55.803 -0.014 0.000 0.796 262 Q CB 2.522 31.244 28.738 -0.026 0.000 1.271 262 Q HN 0.818 nan 8.270 nan 0.000 0.450 263 H N 1.368 120.381 119.070 -0.096 0.000 3.112 263 H HA 0.025 4.582 4.556 0.001 0.000 0.347 263 H C -0.067 175.234 175.328 -0.045 0.000 1.188 263 H CA -0.170 55.816 56.048 -0.104 0.000 1.240 263 H CB 1.942 31.609 29.762 -0.158 0.000 1.920 263 H HN 0.906 nan 8.280 nan 0.000 0.535 264 E N 2.515 122.442 120.200 -0.454 0.000 2.147 264 E HA -0.145 4.206 4.350 0.002 0.000 0.199 264 E C 1.357 177.965 176.600 0.014 0.000 1.005 264 E CA 1.724 57.996 56.400 -0.213 0.000 0.810 264 E CB -0.218 29.313 29.700 -0.282 0.000 0.736 264 E HN 0.763 nan 8.360 nan 0.000 0.460 265 G N 0.340 109.288 108.800 0.247 0.000 2.920 265 G HA2 0.061 4.021 3.960 0.002 0.000 0.208 265 G HA3 0.061 4.021 3.960 0.002 0.000 0.208 265 G C 0.530 175.543 174.900 0.189 0.000 1.159 265 G CA -0.261 45.004 45.100 0.276 0.000 0.784 265 G HN 0.058 nan 8.290 nan 0.000 0.535 266 L N 1.359 122.681 121.223 0.165 0.000 2.305 266 L HA 0.255 4.595 4.340 0.002 0.000 0.281 266 L C -0.740 176.168 176.870 0.062 0.000 1.085 266 L CA -1.778 53.118 54.840 0.093 0.000 0.813 266 L CB 1.769 43.872 42.059 0.073 0.000 1.157 266 L HN -0.055 nan 8.230 nan 0.000 0.436 267 P HA -0.094 nan 4.420 nan 0.000 0.218 267 P C 0.098 177.414 177.300 0.027 0.000 1.148 267 P CA 1.245 64.367 63.100 0.036 0.000 0.822 267 P CB 0.124 31.844 31.700 0.033 0.000 0.784 268 K N -0.068 120.348 120.400 0.027 0.000 2.527 268 K HA 0.537 4.858 4.320 0.002 0.000 0.260 268 K C -3.086 173.528 176.600 0.023 0.000 0.937 268 K CA -1.922 54.378 56.287 0.021 0.000 0.826 268 K CB -0.125 nan 32.500 nan 0.000 1.359 268 K HN -0.141 nan 8.250 nan 0.000 0.434 269 P HA 0.114 nan 4.420 nan 0.000 0.265 269 P C -0.581 176.732 177.300 0.022 0.000 1.187 269 P CA -0.223 62.891 63.100 0.024 0.000 0.766 269 P CB 0.478 32.196 31.700 0.031 0.000 0.820 270 L N 2.532 123.758 121.223 0.004 0.000 2.322 270 L HA 0.386 4.727 4.340 0.002 0.000 0.279 270 L C 0.051 176.872 176.870 -0.081 0.000 1.036 270 L CA -0.221 54.604 54.840 -0.025 0.000 0.807 270 L CB 1.476 43.518 42.059 -0.028 0.000 1.226 270 L HN 0.367 nan 8.230 nan 0.000 0.433 271 T N 4.969 119.453 114.554 -0.117 0.000 2.864 271 T HA 0.609 4.960 4.350 0.002 0.000 0.299 271 T C -0.604 173.977 174.700 -0.198 0.000 1.011 271 T CA -0.400 61.541 62.100 -0.266 0.000 0.975 271 T CB 1.076 69.820 68.868 -0.207 0.000 0.962 271 T HN 0.195 nan 8.240 nan 0.000 0.448 272 L N 1.729 122.812 121.223 -0.234 0.000 2.309 272 L HA 1.024 5.365 4.340 0.002 0.000 0.261 272 L C 0.393 177.218 176.870 -0.075 0.000 1.021 272 L CA -1.033 53.740 54.840 -0.111 0.000 0.823 272 L CB 1.239 43.264 42.059 -0.056 0.000 1.366 272 L HN 0.714 nan 8.230 nan 0.000 0.423 273 R N -0.519 120.013 120.500 0.053 0.000 2.846 273 R HA 0.554 4.895 4.340 0.002 0.000 0.263 273 R C -2.039 174.430 176.300 0.282 0.000 1.080 273 R CA -0.734 55.488 56.100 0.204 0.000 0.961 273 R CB 0.335 nan 30.300 nan 0.000 1.231 273 R HN 0.704 nan 8.270 nan 0.000 0.465 274 W N 2.251 123.665 121.300 0.190 0.000 2.485 274 W HA 0.471 5.132 4.660 0.002 0.000 0.315 274 W C -0.662 175.904 176.519 0.078 0.000 1.304 274 W CA -0.054 57.373 57.345 0.136 0.000 1.345 274 W CB 0.635 30.179 29.460 0.139 0.000 1.368 274 W HN 0.697 nan 8.180 nan 0.000 0.497 275 E N 7.466 127.417 120.200 -0.413 0.000 2.092 275 E HA 0.270 4.621 4.350 0.002 0.000 0.271 275 E C -1.738 174.368 176.600 -0.823 0.000 0.919 275 E CA -1.600 54.523 56.400 -0.461 0.000 0.760 275 E CB 0.932 30.502 29.700 -0.217 0.000 1.106 275 E HN 0.269 nan 8.360 nan 0.000 0.408 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.581 63.100 -0.864 0.000 0.800 276 P CB 0.000 31.138 31.700 -0.937 0.000 0.726