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 1h5q_1_K DATA FIRST_RESID 3 DATA SEQUENCE PGFTISFVNK TIIVTGGNRG IGLAFTRAVA AAGANVAVIY RSAADAVEVT DATA SEQUENCE EKVGKEFGVK TKAYQCDVSN TDIVTKTIQQ IDADLGPISG LIANAGVSVV DATA SEQUENCE KPATELTHED FAFVYDVNVF GVFNTCRAVA KLWLQKQQKG SIVVTSSMSS DATA SEQUENCE QIINQSSLNG SLTQVFYNSS KAACSNLVKG LAAEWASAGI RVNALSPGYV DATA SEQUENCE NTDQTAHMDK KIRDHQASNI PLNRFAQPEE MTGQAILLLS DHATYMTGGE DATA SEQUENCE YFIDGGQLIW 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.312 177.300 0.021 0.000 1.155 3 P CA 0.000 63.109 63.100 0.015 0.000 0.800 3 P CB 0.000 31.710 31.700 0.017 0.000 0.726 4 G N -0.798 108.024 108.800 0.037 0.000 2.326 4 G HA2 0.366 4.319 3.960 -0.012 0.000 0.413 4 G HA3 0.366 4.319 3.960 -0.012 0.000 0.413 4 G C -2.159 172.798 174.900 0.094 0.000 1.444 4 G CA -0.724 44.411 45.100 0.059 0.000 1.002 4 G HN 0.583 nan 8.290 nan 0.000 0.649 5 F N 1.493 121.413 119.950 -0.051 0.000 2.415 5 F HA 0.776 5.296 4.527 -0.012 0.000 0.348 5 F C 0.140 175.895 175.800 -0.074 0.000 1.119 5 F CA -0.136 57.818 58.000 -0.077 0.000 1.069 5 F CB 2.012 40.942 39.000 -0.116 0.000 1.124 5 F HN 0.502 nan 8.300 nan 0.000 0.472 6 T N 7.563 121.793 114.554 -0.540 0.000 2.886 6 T HA 0.561 4.904 4.350 -0.012 0.000 0.292 6 T C -0.692 173.705 174.700 -0.505 0.000 1.012 6 T CA -0.495 61.370 62.100 -0.390 0.000 0.982 6 T CB 1.354 70.100 68.868 -0.204 0.000 1.018 6 T HN 0.417 nan 8.240 nan 0.000 0.451 7 I N 2.309 122.637 120.570 -0.403 0.000 2.418 7 I HA 0.537 4.700 4.170 -0.012 0.000 0.287 7 I C -0.075 175.763 176.117 -0.465 0.000 1.008 7 I CA -0.621 60.433 61.300 -0.410 0.000 1.104 7 I CB 1.863 39.634 38.000 -0.382 0.000 1.264 7 I HN 0.489 nan 8.210 nan 0.000 0.438 8 S N 5.061 120.506 115.700 -0.426 0.000 2.500 8 S HA 0.588 5.051 4.470 -0.012 0.000 0.301 8 S C -0.406 174.021 174.600 -0.288 0.000 1.092 8 S CA -0.370 57.627 58.200 -0.338 0.000 1.030 8 S CB 0.851 63.957 63.200 -0.157 0.000 1.031 8 S HN 0.418 nan 8.310 nan 0.000 0.483 9 F N 2.915 122.848 119.950 -0.028 0.000 2.668 9 F HA 0.337 4.857 4.527 -0.012 0.000 0.301 9 F C 0.445 176.236 175.800 -0.016 0.000 1.106 9 F CA -0.732 57.254 58.000 -0.024 0.000 1.289 9 F CB -0.082 38.905 39.000 -0.021 0.000 1.006 9 F HN 0.280 nan 8.300 nan 0.000 0.535 10 V N 2.404 122.391 119.914 0.121 0.000 2.720 10 V HA -0.099 4.014 4.120 -0.012 0.000 0.307 10 V C 0.897 177.037 176.094 0.075 0.000 1.071 10 V CA 0.351 62.700 62.300 0.082 0.000 1.199 10 V CB -0.222 31.626 31.823 0.042 0.000 0.900 10 V HN 0.601 nan 8.190 nan 0.000 0.494 11 N N 1.930 120.669 118.700 0.065 0.000 2.741 11 N HA -0.177 4.556 4.740 -0.012 0.000 0.251 11 N C -0.154 175.384 175.510 0.045 0.000 1.112 11 N CA 1.207 54.286 53.050 0.048 0.000 0.750 11 N CB -0.731 37.777 38.487 0.034 0.000 1.119 11 N HN 0.810 nan 8.380 nan 0.000 0.561 12 K N -0.108 120.328 120.400 0.059 0.000 2.328 12 K HA 0.526 4.838 4.320 -0.012 0.000 0.246 12 K C -0.295 176.307 176.600 0.003 0.000 0.955 12 K CA -0.458 55.847 56.287 0.029 0.000 0.817 12 K CB 1.721 34.245 32.500 0.039 0.000 1.208 12 K HN -0.159 nan 8.250 nan 0.000 0.432 13 T N 2.478 117.020 114.554 -0.021 0.000 2.797 13 T HA 0.467 4.810 4.350 -0.012 0.000 0.279 13 T C -0.500 174.162 174.700 -0.064 0.000 0.991 13 T CA -0.622 61.465 62.100 -0.022 0.000 0.979 13 T CB 0.551 69.421 68.868 0.004 0.000 0.943 13 T HN 0.240 nan 8.240 nan 0.000 0.444 14 I N 3.926 124.449 120.570 -0.078 0.000 2.465 14 I HA 0.466 4.629 4.170 -0.012 0.000 0.291 14 I C -0.074 176.009 176.117 -0.056 0.000 1.014 14 I CA -0.956 60.281 61.300 -0.105 0.000 1.093 14 I CB 1.754 39.651 38.000 -0.172 0.000 1.267 14 I HN 0.586 nan 8.210 nan 0.000 0.431 15 I N 5.925 126.454 120.570 -0.068 0.000 2.353 15 I HA 0.398 4.561 4.170 -0.012 0.000 0.293 15 I C -0.370 175.714 176.117 -0.054 0.000 0.992 15 I CA -0.741 60.520 61.300 -0.064 0.000 1.268 15 I CB 1.739 39.666 38.000 -0.123 0.000 1.387 15 I HN 0.140 nan 8.210 nan 0.000 0.478 16 V N 4.338 124.249 119.914 -0.006 0.000 2.443 16 V HA 0.266 4.378 4.120 -0.012 0.000 0.293 16 V C 0.209 176.329 176.094 0.042 0.000 1.021 16 V CA -0.725 61.582 62.300 0.012 0.000 0.848 16 V CB 1.680 33.543 31.823 0.068 0.000 0.998 16 V HN 0.852 nan 8.190 nan 0.000 0.424 17 T N 0.709 115.272 114.554 0.016 0.000 2.869 17 T HA 0.531 4.874 4.350 -0.012 0.000 0.295 17 T C 1.097 175.845 174.700 0.080 0.000 0.987 17 T CA 0.434 62.555 62.100 0.035 0.000 1.109 17 T CB 1.296 70.156 68.868 -0.012 0.000 0.932 17 T HN 1.974 nan 8.240 nan 0.000 0.518 18 G N 1.802 110.668 108.800 0.110 0.000 2.249 18 G HA2 -0.151 3.802 3.960 -0.012 0.000 0.273 18 G HA3 -0.151 3.802 3.960 -0.012 0.000 0.273 18 G C 0.775 175.760 174.900 0.142 0.000 1.036 18 G CA 0.016 45.194 45.100 0.130 0.000 0.824 18 G HN 1.470 nan 8.290 nan 0.000 0.504 19 G N 0.043 108.931 108.800 0.147 0.000 3.088 19 G HA2 0.188 4.140 3.960 -0.012 0.000 0.212 19 G HA3 0.188 4.140 3.960 -0.012 0.000 0.212 19 G C 1.245 176.214 174.900 0.115 0.000 1.173 19 G CA 0.815 46.001 45.100 0.143 0.000 0.779 19 G HN 0.758 nan 8.290 nan 0.000 0.540 20 N N 0.616 119.377 118.700 0.101 0.000 2.325 20 N HA 0.041 4.774 4.740 -0.012 0.000 0.182 20 N C 0.820 176.354 175.510 0.041 0.000 1.088 20 N CA -0.131 52.948 53.050 0.048 0.000 0.879 20 N CB 0.430 38.909 38.487 -0.014 0.000 0.983 20 N HN 0.559 nan 8.380 nan 0.000 0.471 21 R N -2.194 118.343 120.500 0.060 0.000 2.747 21 R HA 0.530 4.862 4.340 -0.012 0.000 0.272 21 R C 0.277 176.609 176.300 0.054 0.000 1.032 21 R CA -0.312 55.819 56.100 0.051 0.000 0.896 21 R CB 0.282 30.611 30.300 0.049 0.000 1.253 21 R HN -0.073 nan 8.270 nan 0.000 0.461 22 G N 0.903 109.728 108.800 0.042 0.000 2.574 22 G HA2 -0.340 3.612 3.960 -0.012 0.000 0.282 22 G HA3 -0.340 3.612 3.960 -0.012 0.000 0.282 22 G C 0.798 175.692 174.900 -0.009 0.000 1.257 22 G CA 0.422 45.541 45.100 0.031 0.000 0.956 22 G HN 0.652 nan 8.290 nan 0.000 0.560 23 I N 1.729 122.281 120.570 -0.029 0.000 2.286 23 I HA -0.082 4.081 4.170 -0.012 0.000 0.248 23 I C 3.079 179.091 176.117 -0.175 0.000 1.115 23 I CA 1.725 62.926 61.300 -0.165 0.000 1.392 23 I CB -0.868 37.048 38.000 -0.141 0.000 1.065 23 I HN 0.655 nan 8.210 nan 0.000 0.418 24 G N 1.436 110.276 108.800 0.066 0.000 2.440 24 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.218 24 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.218 24 G C 1.657 176.642 174.900 0.140 0.000 1.154 24 G CA 0.685 45.911 45.100 0.211 0.000 0.767 24 G HN 0.280 nan 8.290 nan 0.000 0.552 25 L N 1.290 122.551 121.223 0.064 0.000 2.093 25 L HA 0.218 4.550 4.340 -0.012 0.000 0.208 25 L C 3.022 179.908 176.870 0.027 0.000 1.085 25 L CA 1.917 56.791 54.840 0.057 0.000 0.755 25 L CB -0.684 41.402 42.059 0.045 0.000 0.904 25 L HN 0.233 nan 8.230 nan 0.000 0.435 26 A N -0.749 122.033 122.820 -0.064 0.000 1.902 26 A HA -0.217 4.096 4.320 -0.012 0.000 0.217 26 A C 2.200 179.737 177.584 -0.080 0.000 1.181 26 A CA 1.984 53.948 52.037 -0.121 0.000 0.623 26 A CB -1.138 17.710 19.000 -0.254 0.000 0.818 26 A HN 0.489 nan 8.150 nan 0.000 0.443 27 F N 0.297 120.264 119.950 0.027 0.000 2.102 27 F HA -0.190 4.329 4.527 -0.012 0.000 0.298 27 F C 2.866 178.668 175.800 0.004 0.000 1.105 27 F CA 1.516 59.527 58.000 0.018 0.000 1.239 27 F CB -0.754 38.258 39.000 0.020 0.000 0.991 27 F HN 0.144 nan 8.300 nan 0.000 0.474 28 T N 0.016 114.690 114.554 0.201 0.000 2.635 28 T HA -0.234 4.109 4.350 -0.012 0.000 0.267 28 T C 1.950 176.666 174.700 0.027 0.000 1.040 28 T CA 1.601 63.766 62.100 0.109 0.000 1.156 28 T CB -0.343 68.589 68.868 0.107 0.000 0.863 28 T HN 0.203 nan 8.240 nan 0.000 0.430 29 R N 0.761 121.269 120.500 0.013 0.000 2.096 29 R HA 0.032 4.365 4.340 -0.012 0.000 0.235 29 R C 2.801 178.934 176.300 -0.278 0.000 1.127 29 R CA 1.240 57.278 56.100 -0.103 0.000 0.968 29 R CB -0.448 29.887 30.300 0.057 0.000 0.861 29 R HN 0.371 nan 8.270 nan 0.000 0.440 30 A N 1.010 123.778 122.820 -0.086 0.000 1.873 30 A HA -0.130 4.183 4.320 -0.012 0.000 0.215 30 A C 2.380 179.939 177.584 -0.042 0.000 1.186 30 A CA 1.737 53.742 52.037 -0.053 0.000 0.616 30 A CB -0.701 18.339 19.000 0.067 0.000 0.823 30 A HN 0.249 nan 8.150 nan 0.000 0.442 31 V N -2.424 117.515 119.914 0.042 0.000 2.515 31 V HA 0.004 4.117 4.120 -0.012 0.000 0.250 31 V C 2.493 178.608 176.094 0.034 0.000 1.058 31 V CA 1.699 64.081 62.300 0.136 0.000 1.064 31 V CB -1.431 30.467 31.823 0.125 0.000 0.675 31 V HN 0.495 nan 8.190 nan 0.000 0.461 32 A N 0.995 123.729 122.820 -0.143 0.000 1.873 32 A HA 0.097 4.410 4.320 -0.012 0.000 0.215 32 A C 2.510 179.847 177.584 -0.411 0.000 1.186 32 A CA 2.230 54.126 52.037 -0.235 0.000 0.616 32 A CB -1.149 17.676 19.000 -0.292 0.000 0.823 32 A HN 0.968 nan 8.150 nan 0.000 0.442 33 A N -0.301 122.053 122.820 -0.777 0.000 2.024 33 A HA 0.175 4.488 4.320 -0.012 0.000 0.220 33 A C 2.224 179.724 177.584 -0.139 0.000 1.164 33 A CA 1.838 53.562 52.037 -0.522 0.000 0.643 33 A CB -0.726 18.024 19.000 -0.417 0.000 0.806 33 A HN 1.111 nan 8.150 nan 0.000 0.451 34 A N -1.996 120.761 122.820 -0.105 0.000 2.238 34 A HA 0.419 4.732 4.320 -0.012 0.000 0.208 34 A C 1.708 179.281 177.584 -0.020 0.000 1.177 34 A CA 1.163 53.154 52.037 -0.077 0.000 0.804 34 A CB -0.835 18.093 19.000 -0.120 0.000 0.823 34 A HN 1.852 nan 8.150 nan 0.000 0.482 35 G N -2.217 106.601 108.800 0.029 0.000 2.159 35 G HA2 0.119 4.072 3.960 -0.012 0.000 0.227 35 G HA3 0.119 4.072 3.960 -0.012 0.000 0.227 35 G C 0.379 175.352 174.900 0.122 0.000 0.986 35 G CA 0.159 45.303 45.100 0.072 0.000 0.651 35 G HN 1.535 nan 8.290 nan 0.000 0.523 36 A N 0.083 123.000 122.820 0.162 0.000 2.388 36 A HA 0.632 4.945 4.320 -0.012 0.000 0.257 36 A C 0.458 178.089 177.584 0.079 0.000 1.095 36 A CA -0.273 51.850 52.037 0.143 0.000 0.791 36 A CB 0.319 19.394 19.000 0.125 0.000 1.029 36 A HN 0.325 nan 8.150 nan 0.000 0.489 37 N N 0.335 119.072 118.700 0.062 0.000 2.529 37 N HA 0.433 5.166 4.740 -0.012 0.000 0.278 37 N C -0.831 174.707 175.510 0.047 0.000 1.146 37 N CA -0.003 53.082 53.050 0.059 0.000 0.980 37 N CB 1.482 40.002 38.487 0.055 0.000 1.124 37 N HN 0.320 nan 8.380 nan 0.000 0.458 38 V N 0.489 120.441 119.914 0.065 0.000 2.588 38 V HA 0.614 4.727 4.120 -0.012 0.000 0.304 38 V C -0.223 175.936 176.094 0.107 0.000 1.042 38 V CA -1.147 61.192 62.300 0.065 0.000 0.877 38 V CB 1.630 33.492 31.823 0.065 0.000 0.996 38 V HN 0.737 nan 8.190 nan 0.000 0.425 39 A N 4.347 127.233 122.820 0.110 0.000 2.253 39 A HA 0.761 5.074 4.320 -0.012 0.000 0.316 39 A C -0.543 177.151 177.584 0.184 0.000 1.327 39 A CA -0.446 51.716 52.037 0.207 0.000 0.917 39 A CB 0.812 19.873 19.000 0.102 0.000 1.162 39 A HN 0.706 nan 8.150 nan 0.000 0.535 40 V N 4.957 125.021 119.914 0.250 0.000 2.383 40 V HA 0.286 4.398 4.120 -0.012 0.000 0.275 40 V C 0.092 176.374 176.094 0.313 0.000 1.036 40 V CA -0.085 62.347 62.300 0.221 0.000 0.889 40 V CB 0.970 32.899 31.823 0.176 0.000 0.985 40 V HN 0.765 nan 8.190 nan 0.000 0.459 41 I N 6.460 127.164 120.570 0.225 0.000 2.359 41 I HA 0.536 4.699 4.170 -0.012 0.000 0.294 41 I C -0.437 175.818 176.117 0.230 0.000 0.987 41 I CA -0.441 60.969 61.300 0.185 0.000 1.225 41 I CB 1.248 39.276 38.000 0.046 0.000 1.366 41 I HN 0.778 nan 8.210 nan 0.000 0.466 42 Y N 4.090 124.436 120.300 0.076 0.000 2.677 42 Y HA 0.584 5.126 4.550 -0.012 0.000 0.334 42 Y C 0.304 176.240 175.900 0.060 0.000 1.154 42 Y CA -1.133 57.005 58.100 0.063 0.000 1.070 42 Y CB 1.183 39.679 38.460 0.060 0.000 1.294 42 Y HN 0.387 nan 8.280 nan 0.000 0.475 43 R N 0.047 120.606 120.500 0.099 0.000 2.121 43 R HA 0.146 4.478 4.340 -0.012 0.000 0.206 43 R C 0.641 176.988 176.300 0.079 0.000 1.094 43 R CA 1.377 57.484 56.100 0.012 0.000 1.055 43 R CB 0.188 30.537 30.300 0.082 0.000 0.964 43 R HN 0.934 nan 8.270 nan 0.000 0.473 44 S N -1.656 114.216 115.700 0.288 0.000 2.583 44 S HA 0.301 4.764 4.470 -0.012 0.000 0.264 44 S C 0.013 174.771 174.600 0.263 0.000 1.008 44 S CA -0.009 58.349 58.200 0.263 0.000 1.435 44 S CB 0.319 63.606 63.200 0.146 0.000 1.236 44 S HN 0.309 nan 8.310 nan 0.000 0.669 45 A N 1.933 124.900 122.820 0.244 0.000 2.591 45 A HA 0.591 4.904 4.320 -0.012 0.000 0.244 45 A C 1.558 179.140 177.584 -0.003 0.000 1.031 45 A CA 0.540 52.619 52.037 0.069 0.000 0.767 45 A CB -0.379 18.617 19.000 -0.007 0.000 0.942 45 A HN 1.294 nan 8.150 nan 0.000 0.514 46 A N 2.327 125.152 122.820 0.008 0.000 2.121 46 A HA -0.041 4.272 4.320 -0.012 0.000 0.218 46 A C 1.272 178.825 177.584 -0.051 0.000 1.154 46 A CA 1.623 53.658 52.037 -0.003 0.000 0.679 46 A CB -0.217 18.789 19.000 0.011 0.000 0.795 46 A HN 0.897 nan 8.150 nan 0.000 0.458 47 D N -1.595 118.755 120.400 -0.083 0.000 2.440 47 D HA 0.395 5.028 4.640 -0.012 0.000 0.216 47 D C 1.249 177.450 176.300 -0.164 0.000 1.150 47 D CA 0.569 54.513 54.000 -0.094 0.000 0.832 47 D CB -0.323 40.445 40.800 -0.053 0.000 0.992 47 D HN 0.205 nan 8.370 nan 0.000 0.502 48 A N 0.747 123.378 122.820 -0.316 0.000 1.908 48 A HA -0.111 4.201 4.320 -0.012 0.000 0.218 48 A C 2.245 179.620 177.584 -0.349 0.000 1.181 48 A CA 1.542 53.291 52.037 -0.481 0.000 0.627 48 A CB -0.744 17.509 19.000 -1.245 0.000 0.818 48 A HN 0.169 nan 8.150 nan 0.000 0.445 49 V N 0.096 119.834 119.914 -0.293 0.000 2.295 49 V HA -0.286 3.827 4.120 -0.012 0.000 0.246 49 V C 2.409 178.448 176.094 -0.091 0.000 1.049 49 V CA 2.355 64.567 62.300 -0.147 0.000 1.024 49 V CB -0.945 30.826 31.823 -0.085 0.000 0.648 49 V HN 0.672 nan 8.190 nan 0.000 0.447 50 E N 0.018 120.169 120.200 -0.082 0.000 2.038 50 E HA -0.193 4.150 4.350 -0.012 0.000 0.195 50 E C 2.250 178.827 176.600 -0.039 0.000 1.000 50 E CA 1.638 58.008 56.400 -0.050 0.000 0.803 50 E CB -0.372 29.303 29.700 -0.042 0.000 0.750 50 E HN 0.423 nan 8.360 nan 0.000 0.448 51 V N 1.305 121.189 119.914 -0.049 0.000 2.332 51 V HA -0.277 3.835 4.120 -0.012 0.000 0.248 51 V C 2.326 178.420 176.094 -0.001 0.000 1.055 51 V CA 2.242 64.528 62.300 -0.022 0.000 1.038 51 V CB -0.763 31.042 31.823 -0.030 0.000 0.651 51 V HN 0.358 nan 8.190 nan 0.000 0.450 52 T N -0.456 114.087 114.554 -0.018 0.000 2.746 52 T HA -0.183 4.160 4.350 -0.012 0.000 0.267 52 T C 1.793 176.509 174.700 0.027 0.000 1.039 52 T CA 1.616 63.724 62.100 0.014 0.000 1.142 52 T CB -0.238 68.630 68.868 -0.000 0.000 0.866 52 T HN 0.619 nan 8.240 nan 0.000 0.444 53 E N 1.066 121.268 120.200 0.003 0.000 2.077 53 E HA -0.122 4.221 4.350 -0.012 0.000 0.193 53 E C 2.297 178.909 176.600 0.020 0.000 0.989 53 E CA 0.920 57.325 56.400 0.008 0.000 0.800 53 E CB -0.101 29.594 29.700 -0.008 0.000 0.746 53 E HN 0.460 nan 8.360 nan 0.000 0.452 54 K N 0.558 120.967 120.400 0.015 0.000 2.147 54 K HA -0.098 4.215 4.320 -0.012 0.000 0.205 54 K C 2.183 178.805 176.600 0.036 0.000 1.049 54 K CA 0.942 57.235 56.287 0.011 0.000 0.936 54 K CB -0.013 32.488 32.500 0.001 0.000 0.722 54 K HN -0.018 nan 8.250 nan 0.000 0.446 55 V N 0.857 120.826 119.914 0.092 0.000 2.343 55 V HA -0.182 3.930 4.120 -0.012 0.000 0.247 55 V C 2.393 178.630 176.094 0.237 0.000 1.051 55 V CA 2.204 64.630 62.300 0.210 0.000 1.036 55 V CB -0.970 30.984 31.823 0.219 0.000 0.654 55 V HN 0.485 nan 8.190 nan 0.000 0.451 56 G N -0.144 108.743 108.800 0.144 0.000 2.440 56 G HA2 -0.245 3.708 3.960 -0.012 0.000 0.218 56 G HA3 -0.245 3.708 3.960 -0.012 0.000 0.218 56 G C 1.675 176.632 174.900 0.095 0.000 1.154 56 G CA 0.896 46.073 45.100 0.127 0.000 0.767 56 G HN 0.490 nan 8.290 nan 0.000 0.552 57 K N 0.098 120.525 120.400 0.044 0.000 2.062 57 K HA -0.014 4.299 4.320 -0.012 0.000 0.205 57 K C 2.351 178.923 176.600 -0.046 0.000 1.051 57 K CA 1.079 57.368 56.287 0.003 0.000 0.941 57 K CB -0.148 32.344 32.500 -0.013 0.000 0.719 57 K HN 0.430 nan 8.250 nan 0.000 0.440 58 E N 0.215 120.346 120.200 -0.115 0.000 2.110 58 E HA -0.165 4.178 4.350 -0.012 0.000 0.193 58 E C 0.942 177.260 176.600 -0.470 0.000 0.988 58 E CA 1.182 57.371 56.400 -0.352 0.000 0.804 58 E CB 0.089 29.455 29.700 -0.556 0.000 0.745 58 E HN 0.284 nan 8.360 nan 0.000 0.458 59 F N -0.835 119.129 119.950 0.024 0.000 2.678 59 F HA 0.334 4.854 4.527 -0.012 0.000 0.305 59 F C 1.144 176.960 175.800 0.027 0.000 1.090 59 F CA 0.194 58.211 58.000 0.028 0.000 1.272 59 F CB 1.324 40.346 39.000 0.038 0.000 1.060 59 F HN 0.102 nan 8.300 nan 0.000 0.576 60 G N 2.033 110.915 108.800 0.138 0.000 2.295 60 G HA2 -0.153 3.800 3.960 -0.012 0.000 0.287 60 G HA3 -0.153 3.800 3.960 -0.012 0.000 0.287 60 G C -0.200 174.765 174.900 0.108 0.000 1.055 60 G CA 0.328 45.485 45.100 0.095 0.000 0.922 60 G HN 0.512 nan 8.290 nan 0.000 0.503 61 V N -4.480 115.511 119.914 0.127 0.000 3.126 61 V HA 0.875 4.988 4.120 -0.012 0.000 0.314 61 V C 0.167 176.314 176.094 0.089 0.000 1.138 61 V CA -1.989 60.375 62.300 0.107 0.000 1.034 61 V CB 1.749 33.644 31.823 0.120 0.000 1.075 61 V HN 0.262 nan 8.190 nan 0.000 0.442 62 K N 1.905 122.350 120.400 0.074 0.000 2.234 62 K HA 0.648 4.961 4.320 -0.012 0.000 0.282 62 K C -0.120 176.524 176.600 0.074 0.000 1.039 62 K CA 0.059 56.385 56.287 0.065 0.000 0.928 62 K CB 1.343 33.877 32.500 0.057 0.000 1.039 62 K HN 1.095 nan 8.250 nan 0.000 0.470 63 T N -0.159 114.436 114.554 0.069 0.000 2.883 63 T HA 0.574 4.917 4.350 -0.012 0.000 0.301 63 T C -1.107 173.625 174.700 0.053 0.000 1.158 63 T CA -1.062 61.084 62.100 0.076 0.000 1.007 63 T CB 1.990 70.906 68.868 0.080 0.000 1.186 63 T HN 0.542 nan 8.240 nan 0.000 0.499 64 K N 0.283 120.721 120.400 0.064 0.000 2.557 64 K HA 0.685 4.998 4.320 -0.012 0.000 0.261 64 K C -1.606 174.957 176.600 -0.062 0.000 0.932 64 K CA -0.804 55.452 56.287 -0.052 0.000 0.829 64 K CB 2.211 34.640 32.500 -0.117 0.000 1.358 64 K HN 1.046 nan 8.250 nan 0.000 0.430 65 A N 2.735 125.454 122.820 -0.168 0.000 2.312 65 A HA 0.672 4.985 4.320 -0.012 0.000 0.326 65 A C -1.699 175.792 177.584 -0.155 0.000 1.172 65 A CA -0.396 51.653 52.037 0.020 0.000 0.821 65 A CB 0.338 19.385 19.000 0.079 0.000 1.166 65 A HN 0.577 nan 8.150 nan 0.000 0.493 66 Y N 0.478 120.911 120.300 0.221 0.000 2.329 66 Y HA 0.381 4.923 4.550 -0.012 0.000 0.328 66 Y C 0.269 176.025 175.900 -0.240 0.000 0.992 66 Y CA -0.441 57.682 58.100 0.039 0.000 1.151 66 Y CB 1.868 40.320 38.460 -0.013 0.000 1.150 66 Y HN 0.778 nan 8.280 nan 0.000 0.450 67 Q N 3.225 122.832 119.800 -0.322 0.000 2.281 67 Q HA 0.445 4.778 4.340 -0.012 0.000 0.267 67 Q C -1.111 174.706 176.000 -0.305 0.000 1.053 67 Q CA 0.043 55.395 55.803 -0.751 0.000 0.905 67 Q CB 0.468 28.922 28.738 -0.473 0.000 1.195 67 Q HN 0.810 nan 8.270 nan 0.000 0.398 68 C N 5.292 124.421 119.300 -0.286 0.000 2.887 68 C HA 0.213 4.665 4.460 -0.012 0.000 0.379 68 C C -1.099 173.833 174.990 -0.097 0.000 1.064 68 C CA -0.966 57.974 59.018 -0.130 0.000 1.282 68 C CB 0.886 28.573 27.740 -0.088 0.000 1.749 68 C HN 0.927 nan 8.230 nan 0.000 0.489 69 D N 3.484 123.849 120.400 -0.057 0.000 2.363 69 D HA 0.081 4.714 4.640 -0.012 0.000 0.263 69 D C 1.515 177.813 176.300 -0.002 0.000 1.258 69 D CA 0.411 54.403 54.000 -0.014 0.000 0.907 69 D CB 1.463 42.272 40.800 0.014 0.000 1.107 69 D HN 0.766 nan 8.370 nan 0.000 0.495 70 V N 2.249 122.158 119.914 -0.008 0.000 3.026 70 V HA -0.159 3.954 4.120 -0.012 0.000 0.265 70 V C 1.748 177.862 176.094 0.033 0.000 1.121 70 V CA 1.709 63.995 62.300 -0.024 0.000 1.142 70 V CB -0.954 30.840 31.823 -0.049 0.000 0.730 70 V HN 0.526 nan 8.190 nan 0.000 0.503 71 S N -0.264 115.498 115.700 0.103 0.000 2.562 71 S HA 0.036 4.498 4.470 -0.012 0.000 0.221 71 S C 0.905 175.690 174.600 0.308 0.000 0.975 71 S CA 0.273 58.623 58.200 0.250 0.000 0.918 71 S CB -0.736 62.567 63.200 0.171 0.000 0.772 71 S HN 0.747 nan 8.310 nan 0.000 0.531 72 N N 0.952 119.763 118.700 0.185 0.000 2.424 72 N HA 0.207 4.940 4.740 -0.012 0.000 0.271 72 N C 0.325 175.926 175.510 0.153 0.000 0.985 72 N CA 0.006 53.152 53.050 0.160 0.000 0.921 72 N CB 1.738 40.272 38.487 0.077 0.000 1.149 72 N HN 0.053 nan 8.380 nan 0.000 0.492 73 T N 2.381 117.064 114.554 0.215 0.000 2.622 73 T HA -0.142 4.200 4.350 -0.012 0.000 0.266 73 T C 0.727 175.457 174.700 0.050 0.000 1.047 73 T CA 1.400 63.596 62.100 0.161 0.000 1.159 73 T CB -0.081 68.913 68.868 0.209 0.000 0.863 73 T HN 0.555 nan 8.240 nan 0.000 0.422 74 D N 0.773 121.199 120.400 0.043 0.000 2.144 74 D HA 0.026 4.659 4.640 -0.012 0.000 0.200 74 D C 2.095 178.388 176.300 -0.012 0.000 0.978 74 D CA 0.645 54.651 54.000 0.009 0.000 0.833 74 D CB -0.370 40.437 40.800 0.012 0.000 0.961 74 D HN 0.390 nan 8.370 nan 0.000 0.470 75 I N 0.374 120.941 120.570 -0.005 0.000 2.315 75 I HA -0.198 3.965 4.170 -0.012 0.000 0.248 75 I C 2.349 178.435 176.117 -0.052 0.000 1.117 75 I CA 0.501 61.788 61.300 -0.022 0.000 1.404 75 I CB -0.144 37.848 38.000 -0.014 0.000 1.071 75 I HN -0.116 nan 8.210 nan 0.000 0.419 76 V N 0.540 120.417 119.914 -0.060 0.000 2.358 76 V HA -0.258 3.855 4.120 -0.012 0.000 0.246 76 V C 2.534 178.546 176.094 -0.135 0.000 1.047 76 V CA 2.397 64.631 62.300 -0.110 0.000 1.035 76 V CB -0.850 30.895 31.823 -0.130 0.000 0.658 76 V HN 0.450 nan 8.190 nan 0.000 0.452 77 T N -0.155 114.333 114.554 -0.110 0.000 2.684 77 T HA -0.236 4.106 4.350 -0.012 0.000 0.267 77 T C 1.925 176.557 174.700 -0.114 0.000 1.036 77 T CA 1.722 63.750 62.100 -0.120 0.000 1.148 77 T CB -0.228 68.590 68.868 -0.084 0.000 0.863 77 T HN 0.487 nan 8.240 nan 0.000 0.436 78 K N 0.421 120.772 120.400 -0.083 0.000 2.057 78 K HA -0.048 4.264 4.320 -0.012 0.000 0.206 78 K C 2.605 179.150 176.600 -0.092 0.000 1.050 78 K CA 1.410 57.656 56.287 -0.069 0.000 0.935 78 K CB -0.326 32.150 32.500 -0.039 0.000 0.715 78 K HN 0.230 nan 8.250 nan 0.000 0.439 79 T N 1.787 116.273 114.554 -0.114 0.000 2.777 79 T HA -0.074 4.269 4.350 -0.012 0.000 0.266 79 T C 1.795 176.328 174.700 -0.279 0.000 1.040 79 T CA 0.882 62.878 62.100 -0.174 0.000 1.141 79 T CB -0.061 68.708 68.868 -0.165 0.000 0.868 79 T HN 0.038 nan 8.240 nan 0.000 0.444 80 I N 1.765 122.185 120.570 -0.250 0.000 2.286 80 I HA -0.135 4.027 4.170 -0.012 0.000 0.248 80 I C 2.475 178.451 176.117 -0.234 0.000 1.115 80 I CA 1.347 62.479 61.300 -0.280 0.000 1.392 80 I CB -1.316 36.512 38.000 -0.288 0.000 1.065 80 I HN 0.399 nan 8.210 nan 0.000 0.418 81 Q N -0.142 119.552 119.800 -0.177 0.000 2.084 81 Q HA -0.268 4.065 4.340 -0.012 0.000 0.202 81 Q C 2.234 178.170 176.000 -0.107 0.000 0.978 81 Q CA 1.475 57.202 55.803 -0.128 0.000 0.844 81 Q CB -0.184 28.498 28.738 -0.093 0.000 0.898 81 Q HN 0.392 nan 8.270 nan 0.000 0.426 82 Q N 0.978 120.712 119.800 -0.111 0.000 2.079 82 Q HA -0.096 4.237 4.340 -0.012 0.000 0.200 82 Q C 1.778 177.727 176.000 -0.085 0.000 0.974 82 Q CA 1.357 57.128 55.803 -0.053 0.000 0.840 82 Q CB -0.133 28.616 28.738 0.018 0.000 0.898 82 Q HN 0.401 nan 8.270 nan 0.000 0.430 83 I N 0.330 120.735 120.570 -0.275 0.000 2.226 83 I HA -0.262 3.901 4.170 -0.012 0.000 0.245 83 I C 1.883 177.932 176.117 -0.113 0.000 1.100 83 I CA 1.603 62.733 61.300 -0.282 0.000 1.374 83 I CB -0.302 37.430 38.000 -0.448 0.000 1.057 83 I HN 0.291 nan 8.210 nan 0.000 0.413 84 D N 0.830 121.159 120.400 -0.119 0.000 2.144 84 D HA -0.170 4.462 4.640 -0.012 0.000 0.199 84 D C 2.135 178.418 176.300 -0.029 0.000 0.984 84 D CA 1.449 55.408 54.000 -0.068 0.000 0.834 84 D CB 0.110 40.860 40.800 -0.083 0.000 0.955 84 D HN 0.313 nan 8.370 nan 0.000 0.465 85 A N 0.095 122.900 122.820 -0.025 0.000 1.929 85 A HA -0.111 4.202 4.320 -0.012 0.000 0.216 85 A C 1.867 179.465 177.584 0.024 0.000 1.176 85 A CA 1.612 53.649 52.037 0.000 0.000 0.628 85 A CB -0.314 18.687 19.000 0.002 0.000 0.816 85 A HN 0.184 nan 8.150 nan 0.000 0.444 86 D N -0.643 119.785 120.400 0.047 0.000 2.162 86 D HA 0.069 4.701 4.640 -0.012 0.000 0.205 86 D C 1.171 177.510 176.300 0.065 0.000 0.964 86 D CA 1.018 55.065 54.000 0.078 0.000 0.847 86 D CB 0.074 40.971 40.800 0.163 0.000 0.988 86 D HN 0.409 nan 8.370 nan 0.000 0.480 87 L N -0.136 121.119 121.223 0.053 0.000 3.333 87 L HA 0.332 4.665 4.340 -0.012 0.000 0.299 87 L C 1.003 177.887 176.870 0.023 0.000 1.256 87 L CA -0.452 54.414 54.840 0.045 0.000 1.037 87 L CB 1.393 43.491 42.059 0.065 0.000 1.423 87 L HN -0.152 nan 8.230 nan 0.000 0.605 88 G N 1.380 110.187 108.800 0.012 0.000 2.636 88 G HA2 0.347 4.300 3.960 -0.012 0.000 0.246 88 G HA3 0.347 4.300 3.960 -0.012 0.000 0.246 88 G C -2.186 172.725 174.900 0.018 0.000 1.216 88 G CA -0.411 44.696 45.100 0.011 0.000 0.854 88 G HN -0.073 nan 8.290 nan 0.000 0.572 89 P HA 0.293 nan 4.420 nan 0.000 0.277 89 P C -0.331 177.009 177.300 0.068 0.000 1.240 89 P CA -0.366 62.761 63.100 0.046 0.000 0.798 89 P CB 1.294 33.016 31.700 0.037 0.000 0.979 90 I N 1.371 122.024 120.570 0.138 0.000 2.416 90 I HA 0.018 4.180 4.170 -0.012 0.000 0.288 90 I C 1.371 177.674 176.117 0.309 0.000 1.051 90 I CA 0.246 61.652 61.300 0.177 0.000 1.375 90 I CB 0.569 38.635 38.000 0.108 0.000 1.407 90 I HN 0.312 nan 8.210 nan 0.000 0.516 91 S N 3.490 119.266 115.700 0.125 0.000 2.483 91 S HA 0.283 4.746 4.470 -0.012 0.000 0.221 91 S C 0.606 175.214 174.600 0.014 0.000 1.030 91 S CA 0.174 58.366 58.200 -0.013 0.000 0.925 91 S CB 0.665 63.797 63.200 -0.112 0.000 0.795 91 S HN 0.871 nan 8.310 nan 0.000 0.511 92 G N 0.664 109.523 108.800 0.098 0.000 2.660 92 G HA2 0.603 4.556 3.960 -0.012 0.000 0.290 92 G HA3 0.603 4.556 3.960 -0.012 0.000 0.290 92 G C -2.346 172.590 174.900 0.061 0.000 1.432 92 G CA -0.581 44.577 45.100 0.097 0.000 0.807 92 G HN 0.159 nan 8.290 nan 0.000 0.485 93 L N 0.131 121.375 121.223 0.036 0.000 2.436 93 L HA 0.775 5.108 4.340 -0.012 0.000 0.268 93 L C -1.243 175.566 176.870 -0.102 0.000 0.974 93 L CA -0.785 54.016 54.840 -0.065 0.000 0.826 93 L CB 1.820 43.810 42.059 -0.114 0.000 1.291 93 L HN 0.478 nan 8.230 nan 0.000 0.406 94 I N 5.232 125.716 120.570 -0.143 0.000 2.359 94 I HA 0.513 4.676 4.170 -0.012 0.000 0.284 94 I C 0.103 176.132 176.117 -0.146 0.000 1.018 94 I CA -0.649 60.526 61.300 -0.209 0.000 1.173 94 I CB 1.771 39.563 38.000 -0.347 0.000 1.326 94 I HN 0.829 nan 8.210 nan 0.000 0.462 95 A N 5.666 128.411 122.820 -0.125 0.000 2.666 95 A HA 0.201 4.514 4.320 -0.012 0.000 0.312 95 A C 0.806 178.352 177.584 -0.064 0.000 1.471 95 A CA -0.293 51.690 52.037 -0.091 0.000 1.134 95 A CB -0.255 18.690 19.000 -0.091 0.000 1.129 95 A HN 0.834 nan 8.150 nan 0.000 0.539 96 N N 2.452 121.139 118.700 -0.023 0.000 2.397 96 N HA 0.047 4.780 4.740 -0.012 0.000 0.190 96 N C 0.741 176.288 175.510 0.063 0.000 1.099 96 N CA 0.637 53.716 53.050 0.047 0.000 0.876 96 N CB 0.231 38.800 38.487 0.137 0.000 1.143 96 N HN 0.594 nan 8.380 nan 0.000 0.468 97 A N 0.714 123.558 122.820 0.040 0.000 2.567 97 A HA 0.469 4.782 4.320 -0.012 0.000 0.240 97 A C 0.521 178.115 177.584 0.018 0.000 1.053 97 A CA 0.767 52.827 52.037 0.039 0.000 0.755 97 A CB -0.298 18.715 19.000 0.023 0.000 0.978 97 A HN 0.421 nan 8.150 nan 0.000 0.507 98 G N -0.078 108.742 108.800 0.035 0.000 2.677 98 G HA2 0.719 4.671 3.960 -0.012 0.000 0.291 98 G HA3 0.719 4.671 3.960 -0.012 0.000 0.291 98 G C -0.815 174.109 174.900 0.039 0.000 1.435 98 G CA 0.156 45.270 45.100 0.023 0.000 0.826 98 G HN 2.052 nan 8.290 nan 0.000 0.491 99 V N -2.526 117.395 119.914 0.012 0.000 3.182 99 V HA 0.988 5.100 4.120 -0.012 0.000 0.308 99 V C -0.366 175.811 176.094 0.137 0.000 1.240 99 V CA -0.535 61.776 62.300 0.020 0.000 1.063 99 V CB 1.373 33.053 31.823 -0.238 0.000 1.076 99 V HN 1.485 nan 8.190 nan 0.000 0.446 100 S N -0.422 115.385 115.700 0.178 0.000 2.607 100 S HA 0.875 5.338 4.470 -0.012 0.000 0.273 100 S C -1.746 173.027 174.600 0.288 0.000 1.148 100 S CA -0.332 57.994 58.200 0.210 0.000 0.833 100 S CB 2.042 65.188 63.200 -0.089 0.000 1.130 100 S HN 1.398 nan 8.310 nan 0.000 0.470 101 V N 2.578 122.656 119.914 0.273 0.000 2.569 101 V HA 0.511 4.623 4.120 -0.012 0.000 0.301 101 V C -0.917 175.260 176.094 0.138 0.000 1.044 101 V CA -0.609 61.835 62.300 0.240 0.000 0.874 101 V CB 1.732 33.748 31.823 0.322 0.000 1.002 101 V HN 0.702 nan 8.190 nan 0.000 0.424 102 V N 5.847 125.812 119.914 0.085 0.000 2.311 102 V HA 0.602 4.715 4.120 -0.012 0.000 0.275 102 V C -0.072 176.042 176.094 0.032 0.000 1.022 102 V CA -0.449 61.880 62.300 0.048 0.000 0.830 102 V CB 0.962 32.806 31.823 0.035 0.000 1.012 102 V HN 0.892 nan 8.190 nan 0.000 0.452 103 K N 4.661 125.068 120.400 0.011 0.000 2.568 103 K HA 0.462 4.775 4.320 -0.012 0.000 0.273 103 K C -3.062 173.523 176.600 -0.026 0.000 0.951 103 K CA -1.913 54.373 56.287 -0.003 0.000 0.854 103 K CB 2.790 35.289 32.500 -0.002 0.000 1.424 103 K HN 0.222 nan 8.250 nan 0.000 0.427 104 P HA -0.068 nan 4.420 nan 0.000 0.266 104 P C 0.083 177.352 177.300 -0.053 0.000 1.195 104 P CA 0.285 63.370 63.100 -0.025 0.000 0.768 104 P CB 0.681 32.373 31.700 -0.013 0.000 0.838 105 A N 3.354 126.136 122.820 -0.063 0.000 1.917 105 A HA -0.223 4.090 4.320 -0.012 0.000 0.219 105 A C 2.004 179.546 177.584 -0.070 0.000 1.182 105 A CA 2.608 54.584 52.037 -0.101 0.000 0.633 105 A CB -2.054 16.905 19.000 -0.068 0.000 0.819 105 A HN 0.630 nan 8.150 nan 0.000 0.448 106 T N -2.266 112.269 114.554 -0.033 0.000 2.897 106 T HA -0.117 4.226 4.350 -0.012 0.000 0.271 106 T C 1.191 175.887 174.700 -0.007 0.000 1.084 106 T CA 1.543 63.635 62.100 -0.014 0.000 1.123 106 T CB -0.213 68.651 68.868 -0.006 0.000 0.865 106 T HN 0.475 nan 8.240 nan 0.000 0.496 107 E N 0.634 120.826 120.200 -0.013 0.000 2.472 107 E HA 0.330 4.673 4.350 -0.012 0.000 0.196 107 E C 0.624 177.235 176.600 0.017 0.000 1.033 107 E CA -0.151 56.252 56.400 0.005 0.000 0.886 107 E CB -0.101 29.602 29.700 0.004 0.000 0.944 107 E HN 0.566 nan 8.360 nan 0.000 0.492 108 L N 1.850 123.064 121.223 -0.015 0.000 2.461 108 L HA 0.063 4.396 4.340 -0.012 0.000 0.272 108 L C 1.056 178.025 176.870 0.164 0.000 1.197 108 L CA 0.180 55.034 54.840 0.022 0.000 0.836 108 L CB 0.387 42.288 42.059 -0.263 0.000 1.105 108 L HN 0.012 nan 8.230 nan 0.000 0.477 109 T N -2.880 111.837 114.554 0.271 0.000 2.938 109 T HA 0.204 4.547 4.350 -0.012 0.000 0.285 109 T C 0.870 175.804 174.700 0.390 0.000 1.028 109 T CA -0.623 61.638 62.100 0.269 0.000 1.005 109 T CB 1.253 70.241 68.868 0.201 0.000 1.157 109 T HN 0.523 nan 8.240 nan 0.000 0.550 110 H N -0.029 119.151 119.070 0.184 0.000 2.423 110 H HA 0.014 4.563 4.556 -0.012 0.000 0.297 110 H C 1.972 177.428 175.328 0.214 0.000 1.075 110 H CA 2.164 58.300 56.048 0.148 0.000 1.342 110 H CB -0.021 29.771 29.762 0.050 0.000 1.395 110 H HN 0.930 nan 8.280 nan 0.000 0.530 111 E N -0.051 120.342 120.200 0.322 0.000 2.106 111 E HA -0.144 4.198 4.350 -0.012 0.000 0.192 111 E C 1.382 178.175 176.600 0.321 0.000 0.984 111 E CA 1.187 57.731 56.400 0.239 0.000 0.806 111 E CB 0.175 29.964 29.700 0.149 0.000 0.750 111 E HN 0.402 nan 8.360 nan 0.000 0.458 112 D N 0.100 120.731 120.400 0.386 0.000 2.144 112 D HA -0.157 4.476 4.640 -0.012 0.000 0.200 112 D C 1.665 178.308 176.300 0.572 0.000 0.978 112 D CA 0.767 55.061 54.000 0.490 0.000 0.833 112 D CB -0.419 40.694 40.800 0.521 0.000 0.961 112 D HN 0.240 nan 8.370 nan 0.000 0.470 113 F N 1.852 121.977 119.950 0.292 0.000 2.102 113 F HA -0.191 4.328 4.527 -0.013 0.000 0.298 113 F C 2.283 178.125 175.800 0.070 0.000 1.105 113 F CA 1.792 59.669 58.000 -0.205 0.000 1.239 113 F CB -0.121 38.562 39.000 -0.529 0.000 0.991 113 F HN -0.064 nan 8.300 nan 0.000 0.474 114 A N 0.068 123.051 122.820 0.270 0.000 1.902 114 A HA -0.221 4.092 4.320 -0.012 0.000 0.217 114 A C 2.107 179.775 177.584 0.141 0.000 1.181 114 A CA 1.591 53.723 52.037 0.159 0.000 0.623 114 A CB -1.617 17.495 19.000 0.186 0.000 0.818 114 A HN 0.569 nan 8.150 nan 0.000 0.443 115 F N 0.870 120.877 119.950 0.094 0.000 2.095 115 F HA -0.178 4.341 4.527 -0.013 0.000 0.298 115 F C 2.203 178.046 175.800 0.072 0.000 1.104 115 F CA 2.109 60.163 58.000 0.091 0.000 1.232 115 F CB -0.481 38.591 39.000 0.120 0.000 0.987 115 F HN 0.032 nan 8.300 nan 0.000 0.475 116 V N -0.896 118.980 119.914 -0.064 0.000 2.323 116 V HA -0.284 3.829 4.120 -0.012 0.000 0.244 116 V C 2.112 178.031 176.094 -0.290 0.000 1.041 116 V CA 1.925 64.097 62.300 -0.213 0.000 1.025 116 V CB -1.054 30.803 31.823 0.057 0.000 0.656 116 V HN 0.340 nan 8.190 nan 0.000 0.451 117 Y N 0.349 120.411 120.300 -0.396 0.000 2.373 117 Y HA -0.130 4.412 4.550 -0.013 0.000 0.293 117 Y C 2.402 178.192 175.900 -0.184 0.000 1.129 117 Y CA 1.315 59.178 58.100 -0.394 0.000 1.226 117 Y CB -0.293 37.710 38.460 -0.761 0.000 1.000 117 Y HN 0.284 nan 8.280 nan 0.000 0.549 118 D N -0.931 119.461 120.400 -0.013 0.000 2.178 118 D HA -0.121 4.512 4.640 -0.012 0.000 0.202 118 D C 2.139 178.485 176.300 0.077 0.000 0.974 118 D CA 0.998 55.047 54.000 0.081 0.000 0.841 118 D CB 0.063 40.899 40.800 0.060 0.000 0.953 118 D HN 0.167 nan 8.370 nan 0.000 0.478 119 V N 0.716 120.584 119.914 -0.076 0.000 2.436 119 V HA -0.068 4.045 4.120 -0.012 0.000 0.240 119 V C 1.754 177.785 176.094 -0.104 0.000 1.040 119 V CA 0.876 63.121 62.300 -0.092 0.000 1.052 119 V CB -0.318 31.394 31.823 -0.185 0.000 0.707 119 V HN 0.031 nan 8.190 nan 0.000 0.469 120 N N 0.086 118.677 118.700 -0.182 0.000 2.309 120 N HA -0.075 4.657 4.740 -0.012 0.000 0.182 120 N C 1.318 176.713 175.510 -0.191 0.000 1.018 120 N CA 1.236 54.159 53.050 -0.212 0.000 0.876 120 N CB 0.083 38.372 38.487 -0.330 0.000 0.972 120 N HN 0.400 nan 8.380 nan 0.000 0.434 121 V N -1.159 118.669 119.914 -0.143 0.000 3.001 121 V HA 0.113 4.226 4.120 -0.012 0.000 0.228 121 V C 1.500 177.645 176.094 0.086 0.000 1.204 121 V CA -0.032 62.241 62.300 -0.045 0.000 1.247 121 V CB -0.676 31.134 31.823 -0.021 0.000 1.093 121 V HN 0.015 nan 8.190 nan 0.000 0.504 122 F N 2.787 122.752 119.950 0.025 0.000 2.134 122 F HA 0.011 4.531 4.527 -0.012 0.000 0.299 122 F C 2.114 177.989 175.800 0.125 0.000 1.097 122 F CA 1.868 59.934 58.000 0.110 0.000 1.264 122 F CB -0.740 38.307 39.000 0.078 0.000 1.001 122 F HN 0.147 nan 8.300 nan 0.000 0.479 123 G N -0.124 108.691 108.800 0.024 0.000 2.440 123 G HA2 -0.217 3.735 3.960 -0.012 0.000 0.218 123 G HA3 -0.217 3.735 3.960 -0.012 0.000 0.218 123 G C 1.769 176.574 174.900 -0.157 0.000 1.154 123 G CA 1.213 46.260 45.100 -0.088 0.000 0.767 123 G HN 0.344 nan 8.290 nan 0.000 0.552 124 V N 0.522 120.376 119.914 -0.100 0.000 2.261 124 V HA -0.122 3.991 4.120 -0.012 0.000 0.246 124 V C 2.320 178.347 176.094 -0.111 0.000 1.047 124 V CA 1.880 64.124 62.300 -0.094 0.000 1.015 124 V CB -0.702 31.086 31.823 -0.059 0.000 0.642 124 V HN 0.407 nan 8.190 nan 0.000 0.446 125 F N 2.160 121.980 119.950 -0.216 0.000 2.069 125 F HA -0.265 4.254 4.527 -0.012 0.000 0.298 125 F C 2.293 177.921 175.800 -0.287 0.000 1.113 125 F CA 2.398 60.269 58.000 -0.214 0.000 1.214 125 F CB -0.638 38.233 39.000 -0.215 0.000 0.978 125 F HN 0.238 nan 8.300 nan 0.000 0.474 126 N N -0.195 118.062 118.700 -0.737 0.000 2.069 126 N HA -0.179 4.554 4.740 -0.012 0.000 0.191 126 N C 1.735 176.921 175.510 -0.541 0.000 1.031 126 N CA 2.444 55.010 53.050 -0.807 0.000 0.852 126 N CB -0.755 37.248 38.487 -0.807 0.000 1.018 126 N HN 0.393 nan 8.380 nan 0.000 0.423 127 T N -0.508 113.814 114.554 -0.388 0.000 2.746 127 T HA -0.112 4.231 4.350 -0.012 0.000 0.267 127 T C 2.166 176.670 174.700 -0.326 0.000 1.039 127 T CA 1.292 63.210 62.100 -0.304 0.000 1.142 127 T CB -0.704 68.033 68.868 -0.218 0.000 0.866 127 T HN 0.365 nan 8.240 nan 0.000 0.444 128 C N 1.407 120.537 119.300 -0.283 0.000 2.429 128 C HA 0.003 4.456 4.460 -0.012 0.000 0.277 128 C C 2.934 177.772 174.990 -0.254 0.000 1.262 128 C CA 0.366 59.279 59.018 -0.174 0.000 1.733 128 C CB -0.900 26.859 27.740 0.030 0.000 2.010 128 C HN 0.477 nan 8.230 nan 0.000 0.483 129 R N 1.581 121.854 120.500 -0.378 0.000 2.081 129 R HA -0.094 4.239 4.340 -0.012 0.000 0.235 129 R C 2.171 178.209 176.300 -0.436 0.000 1.131 129 R CA 2.090 57.945 56.100 -0.408 0.000 0.960 129 R CB -0.730 29.135 30.300 -0.726 0.000 0.856 129 R HN 0.469 nan 8.270 nan 0.000 0.436 130 A N 0.429 122.994 122.820 -0.425 0.000 1.902 130 A HA -0.085 4.228 4.320 -0.012 0.000 0.217 130 A C 2.445 179.749 177.584 -0.467 0.000 1.181 130 A CA 1.638 53.450 52.037 -0.373 0.000 0.623 130 A CB -0.540 18.268 19.000 -0.320 0.000 0.818 130 A HN 0.198 nan 8.150 nan 0.000 0.443 131 V N -0.236 119.326 119.914 -0.587 0.000 2.307 131 V HA -0.193 3.920 4.120 -0.012 0.000 0.245 131 V C 3.054 178.509 176.094 -1.064 0.000 1.045 131 V CA 1.811 63.579 62.300 -0.888 0.000 1.024 131 V CB -1.227 29.982 31.823 -1.024 0.000 0.651 131 V HN 0.603 nan 8.190 nan 0.000 0.449 132 A N -0.309 121.977 122.820 -0.889 0.000 1.902 132 A HA -0.246 4.066 4.320 -0.012 0.000 0.217 132 A C 2.296 179.521 177.584 -0.598 0.000 1.181 132 A CA 1.967 53.495 52.037 -0.849 0.000 0.623 132 A CB -0.458 17.533 19.000 -1.682 0.000 0.818 132 A HN 0.522 nan 8.150 nan 0.000 0.443 133 K N -1.043 119.054 120.400 -0.506 0.000 2.097 133 K HA -0.119 4.193 4.320 -0.012 0.000 0.206 133 K C 1.898 178.353 176.600 -0.242 0.000 1.049 133 K CA 1.344 57.442 56.287 -0.314 0.000 0.933 133 K CB -0.318 32.039 32.500 -0.237 0.000 0.717 133 K HN 0.419 nan 8.250 nan 0.000 0.442 134 L N 0.182 121.222 121.223 -0.306 0.000 2.027 134 L HA -0.123 4.210 4.340 -0.012 0.000 0.206 134 L C 1.831 178.652 176.870 -0.081 0.000 1.074 134 L CA 1.579 56.286 54.840 -0.222 0.000 0.745 134 L CB -0.469 41.403 42.059 -0.312 0.000 0.898 134 L HN 0.241 nan 8.230 nan 0.000 0.433 135 W N -0.070 121.103 121.300 -0.212 0.000 2.358 135 W HA -0.132 4.521 4.660 -0.012 0.000 0.303 135 W C 2.505 178.918 176.519 -0.177 0.000 1.208 135 W CA 1.087 58.317 57.345 -0.192 0.000 1.274 135 W CB -1.105 28.221 29.460 -0.224 0.000 1.138 135 W HN 0.193 nan 8.180 nan 0.000 0.515 136 L N -0.182 121.046 121.223 0.010 0.000 2.017 136 L HA -0.260 4.073 4.340 -0.012 0.000 0.208 136 L C 2.676 179.529 176.870 -0.028 0.000 1.073 136 L CA 1.836 56.650 54.840 -0.043 0.000 0.745 136 L CB -1.091 40.902 42.059 -0.109 0.000 0.894 136 L HN 0.040 nan 8.230 nan 0.000 0.432 137 Q N 0.847 120.624 119.800 -0.039 0.000 2.061 137 Q HA -0.227 4.106 4.340 -0.012 0.000 0.204 137 Q C 1.691 177.682 176.000 -0.014 0.000 0.984 137 Q CA 1.673 57.457 55.803 -0.032 0.000 0.846 137 Q CB 0.091 28.802 28.738 -0.046 0.000 0.902 137 Q HN 0.413 nan 8.270 nan 0.000 0.421 138 K N 0.202 120.603 120.400 0.002 0.000 2.458 138 K HA 0.029 4.342 4.320 -0.012 0.000 0.194 138 K C -0.353 176.249 176.600 0.003 0.000 1.024 138 K CA 0.139 56.431 56.287 0.008 0.000 1.108 138 K CB 0.336 32.851 32.500 0.025 0.000 0.846 138 K HN 0.294 nan 8.250 nan 0.000 0.518 139 Q N 0.869 120.668 119.800 -0.002 0.000 2.451 139 Q HA -0.233 4.100 4.340 -0.012 0.000 0.305 139 Q C -0.931 175.042 176.000 -0.045 0.000 1.345 139 Q CA 0.719 56.509 55.803 -0.021 0.000 0.854 139 Q CB -1.632 27.093 28.738 -0.023 0.000 1.162 139 Q HN 0.470 nan 8.270 nan 0.000 0.440 140 Q N 0.139 119.910 119.800 -0.048 0.000 2.257 140 Q HA 0.558 4.890 4.340 -0.012 0.000 0.262 140 Q C -0.345 175.458 176.000 -0.327 0.000 0.997 140 Q CA -0.747 54.963 55.803 -0.154 0.000 0.873 140 Q CB 1.851 30.531 28.738 -0.097 0.000 1.312 140 Q HN 0.063 nan 8.270 nan 0.000 0.450 141 K N 0.035 120.169 120.400 -0.443 0.000 2.106 141 K HA 0.797 5.109 4.320 -0.012 0.000 0.246 141 K C -0.337 175.648 176.600 -1.024 0.000 0.987 141 K CA -0.658 55.306 56.287 -0.537 0.000 0.904 141 K CB 1.521 33.826 32.500 -0.325 0.000 1.071 141 K HN 0.763 nan 8.250 nan 0.000 0.453 142 G N -0.502 107.667 108.800 -1.053 0.000 2.576 142 G HA2 0.359 4.312 3.960 -0.012 0.000 0.290 142 G HA3 0.359 4.312 3.960 -0.012 0.000 0.290 142 G C -1.730 172.803 174.900 -0.611 0.000 1.442 142 G CA -0.457 43.788 45.100 -1.424 0.000 0.792 142 G HN 0.351 nan 8.290 nan 0.000 0.491 143 S N -0.682 114.841 115.700 -0.294 0.000 2.557 143 S HA 0.760 5.222 4.470 -0.012 0.000 0.291 143 S C -0.774 173.898 174.600 0.121 0.000 1.116 143 S CA -0.661 57.516 58.200 -0.039 0.000 0.992 143 S CB 0.756 63.913 63.200 -0.071 0.000 1.028 143 S HN 0.523 nan 8.310 nan 0.000 0.484 144 I N 4.250 124.903 120.570 0.137 0.000 2.436 144 I HA 0.492 4.655 4.170 -0.012 0.000 0.289 144 I C -0.887 175.241 176.117 0.017 0.000 1.010 144 I CA -0.940 60.424 61.300 0.106 0.000 1.098 144 I CB 2.107 40.205 38.000 0.164 0.000 1.266 144 I HN 0.296 nan 8.210 nan 0.000 0.434 145 V N 6.959 126.842 119.914 -0.053 0.000 2.417 145 V HA 0.405 4.518 4.120 -0.012 0.000 0.291 145 V C -0.132 175.891 176.094 -0.118 0.000 1.024 145 V CA -0.694 61.547 62.300 -0.098 0.000 0.861 145 V CB 2.133 33.848 31.823 -0.180 0.000 0.985 145 V HN 0.384 nan 8.190 nan 0.000 0.436 146 V N 3.539 123.402 119.914 -0.085 0.000 2.398 146 V HA 0.331 4.444 4.120 -0.012 0.000 0.286 146 V C 0.425 176.475 176.094 -0.073 0.000 1.026 146 V CA -0.440 61.812 62.300 -0.080 0.000 0.868 146 V CB 1.967 33.755 31.823 -0.059 0.000 0.982 146 V HN 0.929 nan 8.190 nan 0.000 0.443 147 T N 4.109 118.629 114.554 -0.055 0.000 2.738 147 T HA 0.203 4.546 4.350 -0.012 0.000 0.294 147 T C 0.633 175.329 174.700 -0.006 0.000 0.914 147 T CA 0.362 62.470 62.100 0.013 0.000 1.052 147 T CB 0.977 69.912 68.868 0.110 0.000 0.897 147 T HN 0.766 nan 8.240 nan 0.000 0.522 148 S N 2.793 118.478 115.700 -0.025 0.000 3.757 148 S HA 0.765 5.228 4.470 -0.012 0.000 0.190 148 S C 0.287 174.874 174.600 -0.022 0.000 0.948 148 S CA -0.235 57.929 58.200 -0.060 0.000 1.592 148 S CB 0.669 63.814 63.200 -0.091 0.000 0.656 148 S HN 0.730 nan 8.310 nan 0.000 0.640 149 S N -1.207 114.486 115.700 -0.012 0.000 2.683 149 S HA 0.182 4.644 4.470 -0.012 0.000 0.278 149 S C 0.320 174.986 174.600 0.111 0.000 1.059 149 S CA 0.083 58.311 58.200 0.046 0.000 0.847 149 S CB 0.174 63.407 63.200 0.056 0.000 1.078 149 S HN 0.734 nan 8.310 nan 0.000 0.456 150 M N 1.839 121.518 119.600 0.131 0.000 2.549 150 M HA 0.125 4.598 4.480 -0.012 0.000 0.260 150 M C 1.199 177.533 176.300 0.057 0.000 1.076 150 M CA 1.737 57.132 55.300 0.159 0.000 1.090 150 M CB -0.644 31.955 32.600 -0.001 0.000 1.418 150 M HN 0.363 nan 8.290 nan 0.000 0.486 151 S N 1.379 117.103 115.700 0.040 0.000 2.537 151 S HA -0.080 4.383 4.470 -0.012 0.000 0.240 151 S C 2.020 176.632 174.600 0.019 0.000 0.981 151 S CA 1.303 59.529 58.200 0.043 0.000 0.948 151 S CB -0.509 62.766 63.200 0.124 0.000 0.759 151 S HN 0.826 nan 8.310 nan 0.000 0.531 152 S N 0.944 116.665 115.700 0.035 0.000 2.447 152 S HA -0.031 4.431 4.470 -0.012 0.000 0.233 152 S C 1.613 176.246 174.600 0.056 0.000 1.006 152 S CA 0.519 58.738 58.200 0.033 0.000 0.957 152 S CB -0.090 63.145 63.200 0.058 0.000 0.773 152 S HN 0.383 nan 8.310 nan 0.000 0.507 153 Q N 0.603 120.435 119.800 0.054 0.000 2.423 153 Q HA 0.476 4.809 4.340 -0.012 0.000 0.231 153 Q C 0.978 176.976 176.000 -0.004 0.000 0.894 153 Q CA 0.423 56.232 55.803 0.010 0.000 0.938 153 Q CB 0.525 29.218 28.738 -0.075 0.000 1.079 153 Q HN 0.833 nan 8.270 nan 0.000 0.552 154 I N -2.986 117.585 120.570 0.002 0.000 3.145 154 I HA 0.508 4.670 4.170 -0.012 0.000 0.313 154 I C -0.721 175.424 176.117 0.047 0.000 1.122 154 I CA -1.401 59.909 61.300 0.017 0.000 0.987 154 I CB 1.833 39.834 38.000 0.001 0.000 1.236 154 I HN -0.326 nan 8.210 nan 0.000 0.453 155 I N 2.704 123.313 120.570 0.065 0.000 2.353 155 I HA 0.344 4.507 4.170 -0.012 0.000 0.293 155 I C -0.140 176.042 176.117 0.109 0.000 0.992 155 I CA -0.283 61.071 61.300 0.090 0.000 1.268 155 I CB 0.792 38.842 38.000 0.084 0.000 1.387 155 I HN 0.685 nan 8.210 nan 0.000 0.478 156 N N 4.658 123.439 118.700 0.135 0.000 2.467 156 N HA 0.282 5.014 4.740 -0.012 0.000 0.262 156 N C -0.375 175.255 175.510 0.199 0.000 1.234 156 N CA -0.383 52.783 53.050 0.194 0.000 0.952 156 N CB 0.743 39.367 38.487 0.228 0.000 1.158 156 N HN 0.471 nan 8.380 nan 0.000 0.463 157 Q N -0.351 119.603 119.800 0.257 0.000 2.306 157 Q HA 0.376 4.709 4.340 -0.012 0.000 0.265 157 Q C 0.040 176.184 176.000 0.240 0.000 1.022 157 Q CA -0.590 55.354 55.803 0.235 0.000 0.853 157 Q CB 1.760 30.695 28.738 0.329 0.000 1.327 157 Q HN 0.804 nan 8.270 nan 0.000 0.449 158 S N -0.937 114.847 115.700 0.140 0.000 2.506 158 S HA 0.157 4.619 4.470 -0.012 0.000 0.219 158 S C 0.583 175.168 174.600 -0.024 0.000 1.031 158 S CA 0.216 58.473 58.200 0.094 0.000 0.911 158 S CB 0.403 63.632 63.200 0.049 0.000 0.812 158 S HN 0.581 nan 8.310 nan 0.000 0.497 159 S N 0.431 115.992 115.700 -0.233 0.000 2.656 159 S HA 0.640 5.103 4.470 -0.012 0.000 0.273 159 S C -1.080 173.053 174.600 -0.779 0.000 1.168 159 S CA -0.969 56.849 58.200 -0.637 0.000 0.817 159 S CB 0.583 63.616 63.200 -0.278 0.000 1.146 159 S HN 0.347 nan 8.310 nan 0.000 0.475 160 L N 3.121 123.928 121.223 -0.694 0.000 2.628 160 L HA 0.278 4.611 4.340 -0.012 0.000 0.274 160 L C 1.092 177.908 176.870 -0.089 0.000 1.209 160 L CA 1.469 56.173 54.840 -0.227 0.000 0.930 160 L CB -1.393 40.612 42.059 -0.090 0.000 1.183 160 L HN 1.001 nan 8.230 nan 0.000 0.492 161 N N 2.465 121.169 118.700 0.008 0.000 2.714 161 N HA -0.166 4.567 4.740 -0.012 0.000 0.250 161 N C 0.039 175.551 175.510 0.003 0.000 1.117 161 N CA 0.614 53.674 53.050 0.017 0.000 0.719 161 N CB -0.700 37.789 38.487 0.004 0.000 1.081 161 N HN 0.903 nan 8.380 nan 0.000 0.557 162 G N 0.004 108.797 108.800 -0.011 0.000 2.609 162 G HA2 0.451 4.403 3.960 -0.012 0.000 0.308 162 G HA3 0.451 4.403 3.960 -0.012 0.000 0.308 162 G C -0.549 174.366 174.900 0.024 0.000 1.369 162 G CA -0.059 45.035 45.100 -0.011 0.000 0.958 162 G HN 0.197 nan 8.290 nan 0.000 0.499 163 S N 1.286 117.009 115.700 0.037 0.000 2.562 163 S HA 0.175 4.638 4.470 -0.012 0.000 0.281 163 S C 0.371 175.008 174.600 0.062 0.000 1.333 163 S CA -0.545 57.692 58.200 0.060 0.000 1.052 163 S CB 0.614 63.845 63.200 0.052 0.000 0.884 163 S HN 0.701 nan 8.310 nan 0.000 0.506 164 L N 6.350 127.628 121.223 0.091 0.000 2.363 164 L HA 0.302 4.635 4.340 -0.012 0.000 0.286 164 L C 0.642 177.555 176.870 0.071 0.000 1.106 164 L CA 0.171 55.062 54.840 0.086 0.000 0.859 164 L CB 0.079 42.211 42.059 0.121 0.000 1.223 164 L HN 0.794 nan 8.230 nan 0.000 0.446 165 T N 2.802 117.384 114.554 0.047 0.000 2.775 165 T HA 0.305 4.648 4.350 -0.012 0.000 0.281 165 T C 0.182 174.900 174.700 0.030 0.000 0.908 165 T CA -0.177 61.942 62.100 0.031 0.000 1.123 165 T CB -0.219 68.655 68.868 0.010 0.000 0.879 165 T HN 0.783 nan 8.240 nan 0.000 0.547 166 Q N 1.822 121.653 119.800 0.053 0.000 3.214 166 Q HA 0.268 4.600 4.340 -0.012 0.000 0.277 166 Q C 0.626 176.704 176.000 0.131 0.000 0.737 166 Q CA -0.651 55.202 55.803 0.083 0.000 0.971 166 Q CB -0.093 28.712 28.738 0.112 0.000 1.528 166 Q HN 0.481 nan 8.270 nan 0.000 0.375 167 V N -2.696 117.238 119.914 0.032 0.000 2.568 167 V HA -0.161 3.952 4.120 -0.012 0.000 0.253 167 V C 1.590 177.870 176.094 0.310 0.000 1.072 167 V CA 1.391 63.756 62.300 0.108 0.000 1.084 167 V CB -1.071 30.777 31.823 0.042 0.000 0.676 167 V HN 0.548 nan 8.190 nan 0.000 0.469 168 F N -1.000 119.102 119.950 0.252 0.000 2.259 168 F HA -0.024 4.497 4.527 -0.010 0.000 0.298 168 F C 2.423 178.314 175.800 0.152 0.000 1.088 168 F CA 1.504 59.696 58.000 0.320 0.000 1.358 168 F CB -0.307 38.913 39.000 0.366 0.000 1.040 168 F HN 0.252 nan 8.300 nan 0.000 0.505 169 Y N 1.746 122.178 120.300 0.219 0.000 2.089 169 Y HA -0.248 4.295 4.550 -0.012 0.000 0.282 169 Y C 2.244 178.164 175.900 0.035 0.000 1.139 169 Y CA 1.779 59.920 58.100 0.068 0.000 1.123 169 Y CB -0.898 37.603 38.460 0.069 0.000 0.980 169 Y HN -0.046 nan 8.280 nan 0.000 0.493 170 N N -0.230 118.543 118.700 0.122 0.000 2.104 170 N HA -0.193 4.539 4.740 -0.012 0.000 0.190 170 N C 1.967 177.458 175.510 -0.033 0.000 1.024 170 N CA 1.855 54.913 53.050 0.014 0.000 0.853 170 N CB -0.379 38.186 38.487 0.129 0.000 1.008 170 N HN 0.504 nan 8.380 nan 0.000 0.424 171 S N 0.855 116.605 115.700 0.083 0.000 2.402 171 S HA -0.099 4.364 4.470 -0.012 0.000 0.229 171 S C 2.193 176.802 174.600 0.015 0.000 1.021 171 S CA 1.269 59.547 58.200 0.131 0.000 0.974 171 S CB -0.415 62.972 63.200 0.312 0.000 0.800 171 S HN 0.400 nan 8.310 nan 0.000 0.484 172 S N 1.945 117.499 115.700 -0.244 0.000 2.402 172 S HA 0.031 4.494 4.470 -0.012 0.000 0.229 172 S C 1.808 176.175 174.600 -0.389 0.000 1.021 172 S CA 0.450 58.277 58.200 -0.623 0.000 0.974 172 S CB -0.328 62.261 63.200 -1.019 0.000 0.800 172 S HN 0.326 nan 8.310 nan 0.000 0.484 173 K N 1.739 121.918 120.400 -0.370 0.000 2.167 173 K HA 0.304 4.617 4.320 -0.012 0.000 0.203 173 K C 2.472 178.984 176.600 -0.148 0.000 1.052 173 K CA 1.100 57.211 56.287 -0.292 0.000 0.956 173 K CB -1.061 31.221 32.500 -0.363 0.000 0.735 173 K HN 0.486 nan 8.250 nan 0.000 0.451 174 A N 1.639 124.403 122.820 -0.093 0.000 1.902 174 A HA -0.103 4.210 4.320 -0.012 0.000 0.217 174 A C 2.409 179.975 177.584 -0.030 0.000 1.181 174 A CA 2.062 54.081 52.037 -0.030 0.000 0.623 174 A CB -0.576 18.430 19.000 0.011 0.000 0.818 174 A HN 0.276 nan 8.150 nan 0.000 0.443 175 A N -1.092 121.709 122.820 -0.031 0.000 1.902 175 A HA -0.216 4.097 4.320 -0.012 0.000 0.217 175 A C 2.405 179.961 177.584 -0.047 0.000 1.181 175 A CA 1.689 53.721 52.037 -0.009 0.000 0.623 175 A CB -1.458 17.566 19.000 0.039 0.000 0.818 175 A HN 0.802 nan 8.150 nan 0.000 0.443 176 C N -0.532 118.714 119.300 -0.091 0.000 2.413 176 C HA -0.094 4.359 4.460 -0.012 0.000 0.276 176 C C 3.091 178.035 174.990 -0.077 0.000 1.236 176 C CA 1.801 60.765 59.018 -0.091 0.000 1.735 176 C CB -1.297 26.366 27.740 -0.127 0.000 2.031 176 C HN 0.555 nan 8.230 nan 0.000 0.474 177 S N 0.186 115.839 115.700 -0.079 0.000 2.402 177 S HA -0.150 4.313 4.470 -0.012 0.000 0.229 177 S C 1.605 176.164 174.600 -0.069 0.000 1.021 177 S CA 1.688 59.839 58.200 -0.081 0.000 0.974 177 S CB -0.623 62.529 63.200 -0.079 0.000 0.800 177 S HN 0.836 nan 8.310 nan 0.000 0.484 178 N N 0.985 119.653 118.700 -0.053 0.000 2.250 178 N HA -0.009 4.723 4.740 -0.012 0.000 0.181 178 N C 1.706 177.179 175.510 -0.062 0.000 1.017 178 N CA 0.513 53.533 53.050 -0.050 0.000 0.866 178 N CB -0.254 38.214 38.487 -0.031 0.000 0.985 178 N HN 0.203 nan 8.380 nan 0.000 0.429 179 L N 0.396 121.584 121.223 -0.057 0.000 2.042 179 L HA -0.093 4.240 4.340 -0.012 0.000 0.210 179 L C 1.874 178.690 176.870 -0.090 0.000 1.076 179 L CA 1.371 56.173 54.840 -0.063 0.000 0.749 179 L CB -0.642 41.397 42.059 -0.033 0.000 0.893 179 L HN 0.065 nan 8.230 nan 0.000 0.432 180 V N -0.090 119.776 119.914 -0.080 0.000 2.332 180 V HA -0.350 3.763 4.120 -0.012 0.000 0.248 180 V C 2.583 178.614 176.094 -0.105 0.000 1.055 180 V CA 2.276 64.525 62.300 -0.085 0.000 1.038 180 V CB -0.715 31.070 31.823 -0.064 0.000 0.651 180 V HN 0.525 nan 8.190 nan 0.000 0.450 181 K N 0.074 120.416 120.400 -0.097 0.000 2.057 181 K HA -0.079 4.234 4.320 -0.012 0.000 0.206 181 K C 2.291 178.812 176.600 -0.130 0.000 1.050 181 K CA 1.418 57.646 56.287 -0.098 0.000 0.935 181 K CB -0.637 31.816 32.500 -0.079 0.000 0.715 181 K HN 0.547 nan 8.250 nan 0.000 0.439 182 G N 1.658 110.373 108.800 -0.142 0.000 2.418 182 G HA2 -0.203 3.750 3.960 -0.012 0.000 0.217 182 G HA3 -0.203 3.750 3.960 -0.012 0.000 0.217 182 G C 1.523 176.246 174.900 -0.296 0.000 1.158 182 G CA 0.533 45.530 45.100 -0.172 0.000 0.771 182 G HN 0.065 nan 8.290 nan 0.000 0.545 183 L N 0.571 121.559 121.223 -0.391 0.000 2.072 183 L HA 0.021 4.354 4.340 -0.012 0.000 0.205 183 L C 3.409 179.875 176.870 -0.673 0.000 1.079 183 L CA 0.894 55.245 54.840 -0.815 0.000 0.752 183 L CB -0.501 41.051 42.059 -0.845 0.000 0.906 183 L HN 0.292 nan 8.230 nan 0.000 0.436 184 A N 0.375 123.013 122.820 -0.303 0.000 1.940 184 A HA -0.202 4.111 4.320 -0.012 0.000 0.219 184 A C 2.550 180.063 177.584 -0.119 0.000 1.176 184 A CA 1.843 53.802 52.037 -0.130 0.000 0.631 184 A CB -0.662 18.293 19.000 -0.074 0.000 0.814 184 A HN 0.409 nan 8.150 nan 0.000 0.446 185 A N -0.326 122.400 122.820 -0.156 0.000 1.902 185 A HA -0.177 4.135 4.320 -0.012 0.000 0.217 185 A C 1.938 179.467 177.584 -0.092 0.000 1.181 185 A CA 1.671 53.643 52.037 -0.107 0.000 0.623 185 A CB -0.467 18.470 19.000 -0.105 0.000 0.818 185 A HN 0.642 nan 8.150 nan 0.000 0.443 186 E N -1.750 118.336 120.200 -0.190 0.000 2.216 186 E HA -0.121 4.222 4.350 -0.012 0.000 0.192 186 E C 1.121 177.804 176.600 0.139 0.000 0.988 186 E CA 0.668 57.007 56.400 -0.101 0.000 0.834 186 E CB -0.045 29.523 29.700 -0.219 0.000 0.772 186 E HN 0.878 nan 8.360 nan 0.000 0.479 187 W N -0.290 121.020 121.300 0.017 0.000 3.220 187 W HA 0.423 5.076 4.660 -0.012 0.000 0.328 187 W C 1.827 178.349 176.519 0.006 0.000 1.205 187 W CA -0.407 56.951 57.345 0.022 0.000 1.773 187 W CB -0.547 28.938 29.460 0.043 0.000 1.086 187 W HN 0.033 nan 8.180 nan 0.000 0.622 188 A N 1.248 124.165 122.820 0.163 0.000 1.892 188 A HA -0.262 4.051 4.320 -0.012 0.000 0.218 188 A C 2.224 179.847 177.584 0.066 0.000 1.188 188 A CA 2.964 55.048 52.037 0.079 0.000 0.631 188 A CB -1.082 17.930 19.000 0.020 0.000 0.822 188 A HN 0.194 nan 8.150 nan 0.000 0.447 189 S N -0.356 115.387 115.700 0.072 0.000 2.447 189 S HA 0.183 4.646 4.470 -0.012 0.000 0.233 189 S C 1.622 176.249 174.600 0.045 0.000 1.006 189 S CA 1.044 59.275 58.200 0.050 0.000 0.957 189 S CB -0.402 62.828 63.200 0.049 0.000 0.773 189 S HN 0.975 nan 8.310 nan 0.000 0.507 190 A N 0.644 123.503 122.820 0.066 0.000 2.307 190 A HA 0.603 4.916 4.320 -0.012 0.000 0.218 190 A C 1.576 179.156 177.584 -0.006 0.000 1.228 190 A CA 0.268 52.324 52.037 0.032 0.000 0.857 190 A CB -1.095 17.929 19.000 0.039 0.000 0.897 190 A HN 1.482 nan 8.150 nan 0.000 0.495 191 G N -0.472 108.328 108.800 -0.000 0.000 2.176 191 G HA2 -0.225 3.728 3.960 -0.012 0.000 0.252 191 G HA3 -0.225 3.728 3.960 -0.012 0.000 0.252 191 G C -0.070 174.784 174.900 -0.077 0.000 1.024 191 G CA 0.465 45.538 45.100 -0.044 0.000 0.755 191 G HN 0.510 nan 8.290 nan 0.000 0.507 192 I N 0.239 120.813 120.570 0.008 0.000 2.362 192 I HA 0.464 4.627 4.170 -0.012 0.000 0.289 192 I C 0.680 176.870 176.117 0.120 0.000 0.994 192 I CA -0.832 60.493 61.300 0.041 0.000 1.158 192 I CB 1.350 39.458 38.000 0.180 0.000 1.315 192 I HN 0.020 nan 8.210 nan 0.000 0.451 193 R N 4.931 125.471 120.500 0.067 0.000 2.540 193 R HA 0.804 5.137 4.340 -0.012 0.000 0.287 193 R C -1.255 175.116 176.300 0.119 0.000 0.980 193 R CA -0.868 55.275 56.100 0.071 0.000 0.966 193 R CB 2.436 32.743 30.300 0.012 0.000 1.106 193 R HN 0.316 nan 8.270 nan 0.000 0.480 194 V N 2.771 122.742 119.914 0.095 0.000 2.623 194 V HA 0.422 4.535 4.120 -0.012 0.000 0.304 194 V C -0.647 175.473 176.094 0.043 0.000 1.054 194 V CA -0.950 61.402 62.300 0.086 0.000 0.882 194 V CB 1.901 33.775 31.823 0.084 0.000 1.002 194 V HN 0.803 nan 8.190 nan 0.000 0.424 195 N N 1.883 120.606 118.700 0.040 0.000 2.416 195 N HA 0.772 5.505 4.740 -0.012 0.000 0.276 195 N C -0.821 174.709 175.510 0.034 0.000 1.261 195 N CA -0.457 52.635 53.050 0.070 0.000 0.790 195 N CB 2.824 41.389 38.487 0.131 0.000 1.554 195 N HN 0.795 nan 8.380 nan 0.000 0.481 196 A N 1.021 123.860 122.820 0.031 0.000 2.324 196 A HA 0.657 4.970 4.320 -0.012 0.000 0.330 196 A C -0.728 176.853 177.584 -0.004 0.000 1.165 196 A CA -0.583 51.434 52.037 -0.034 0.000 0.813 196 A CB 0.678 19.610 19.000 -0.113 0.000 1.197 196 A HN 0.627 nan 8.150 nan 0.000 0.484 197 L N 2.084 123.293 121.223 -0.024 0.000 2.325 197 L HA 0.584 4.917 4.340 -0.012 0.000 0.281 197 L C -0.596 176.265 176.870 -0.015 0.000 1.004 197 L CA -0.115 54.731 54.840 0.011 0.000 0.823 197 L CB 1.744 43.830 42.059 0.044 0.000 1.236 197 L HN 0.572 nan 8.230 nan 0.000 0.415 198 S N 6.159 121.817 115.700 -0.069 0.000 2.577 198 S HA 0.450 4.912 4.470 -0.012 0.000 0.294 198 S C -2.503 172.154 174.600 0.095 0.000 1.161 198 S CA -1.079 57.108 58.200 -0.021 0.000 1.143 198 S CB 1.181 64.294 63.200 -0.145 0.000 0.991 198 S HN 0.461 nan 8.310 nan 0.000 0.475 199 P HA 0.266 nan 4.420 nan 0.000 0.272 199 P C 0.654 177.956 177.300 0.003 0.000 1.223 199 P CA -0.069 63.068 63.100 0.061 0.000 0.784 199 P CB 0.585 32.317 31.700 0.054 0.000 0.923 200 G N 0.559 109.331 108.800 -0.047 0.000 2.666 200 G HA2 0.220 4.173 3.960 -0.012 0.000 0.207 200 G HA3 0.220 4.173 3.960 -0.012 0.000 0.207 200 G C -0.884 173.839 174.900 -0.295 0.000 1.481 200 G CA -0.493 44.489 45.100 -0.197 0.000 1.071 200 G HN 0.387 nan 8.290 nan 0.000 0.572 201 Y N -0.517 119.616 120.300 -0.280 0.000 2.465 201 Y HA 0.380 4.923 4.550 -0.010 0.000 0.331 201 Y C 0.402 176.011 175.900 -0.486 0.000 1.102 201 Y CA -0.164 57.559 58.100 -0.628 0.000 1.358 201 Y CB 1.068 38.697 38.460 -1.387 0.000 1.213 201 Y HN 0.016 nan 8.280 nan 0.000 0.525 202 V N 3.791 123.620 119.914 -0.141 0.000 2.680 202 V HA 0.241 4.354 4.120 -0.012 0.000 0.309 202 V C -0.394 175.823 176.094 0.206 0.000 1.052 202 V CA -1.477 60.849 62.300 0.044 0.000 0.908 202 V CB 1.855 33.693 31.823 0.025 0.000 1.001 202 V HN 0.669 nan 8.190 nan 0.000 0.431 203 N N 3.291 122.151 118.700 0.267 0.000 2.420 203 N HA 0.384 5.117 4.740 -0.012 0.000 0.262 203 N C 0.136 175.720 175.510 0.124 0.000 1.144 203 N CA 0.062 53.255 53.050 0.238 0.000 0.952 203 N CB 1.398 39.980 38.487 0.159 0.000 1.081 203 N HN 0.988 nan 8.380 nan 0.000 0.480 204 T N -2.002 112.620 114.554 0.113 0.000 2.858 204 T HA 0.325 4.668 4.350 -0.012 0.000 0.285 204 T C 0.696 175.434 174.700 0.063 0.000 1.052 204 T CA -0.755 61.389 62.100 0.074 0.000 1.009 204 T CB 1.352 70.265 68.868 0.075 0.000 1.241 204 T HN 0.133 nan 8.240 nan 0.000 0.542 205 D N 0.326 120.764 120.400 0.063 0.000 2.149 205 D HA -0.127 4.506 4.640 -0.012 0.000 0.198 205 D C 1.915 178.279 176.300 0.106 0.000 0.990 205 D CA 1.440 55.482 54.000 0.070 0.000 0.839 205 D CB -0.164 40.695 40.800 0.098 0.000 0.948 205 D HN 0.563 nan 8.370 nan 0.000 0.460 206 Q N 0.023 119.902 119.800 0.131 0.000 2.224 206 Q HA -0.055 4.277 4.340 -0.012 0.000 0.203 206 Q C 2.128 178.197 176.000 0.115 0.000 0.970 206 Q CA 1.099 57.001 55.803 0.164 0.000 0.865 206 Q CB -0.341 28.473 28.738 0.126 0.000 0.922 206 Q HN 0.209 nan 8.270 nan 0.000 0.445 207 T N 0.402 115.002 114.554 0.077 0.000 2.746 207 T HA -0.159 4.184 4.350 -0.012 0.000 0.267 207 T C 1.819 176.493 174.700 -0.044 0.000 1.039 207 T CA 1.239 63.376 62.100 0.063 0.000 1.142 207 T CB -0.353 68.578 68.868 0.106 0.000 0.866 207 T HN 0.430 nan 8.240 nan 0.000 0.444 208 A N 0.840 123.564 122.820 -0.160 0.000 2.172 208 A HA -0.112 4.201 4.320 -0.012 0.000 0.216 208 A C 1.650 178.997 177.584 -0.396 0.000 1.154 208 A CA 1.016 52.864 52.037 -0.316 0.000 0.701 208 A CB -0.473 18.266 19.000 -0.435 0.000 0.789 208 A HN 0.593 nan 8.150 nan 0.000 0.465 209 H N -1.190 117.889 119.070 0.015 0.000 2.755 209 H HA 0.230 4.779 4.556 -0.013 0.000 0.273 209 H C 0.855 176.193 175.328 0.016 0.000 1.055 209 H CA 0.313 56.369 56.048 0.014 0.000 1.191 209 H CB -0.260 29.514 29.762 0.019 0.000 1.536 209 H HN 0.731 nan 8.280 nan 0.000 0.529 210 M N 0.043 119.699 119.600 0.093 0.000 2.197 210 M HA 0.236 4.709 4.480 -0.012 0.000 0.305 210 M C 0.126 176.450 176.300 0.041 0.000 1.162 210 M CA -0.592 54.751 55.300 0.072 0.000 1.099 210 M CB 0.844 33.487 32.600 0.072 0.000 1.430 210 M HN -0.248 nan 8.290 nan 0.000 0.481 211 D N 1.321 121.743 120.400 0.036 0.000 2.487 211 D HA 0.028 4.661 4.640 -0.012 0.000 0.243 211 D C 0.449 176.751 176.300 0.004 0.000 1.154 211 D CA 0.490 54.502 54.000 0.021 0.000 0.876 211 D CB 0.862 41.675 40.800 0.021 0.000 1.161 211 D HN 0.653 nan 8.370 nan 0.000 0.478 212 K N 2.996 123.390 120.400 -0.009 0.000 2.148 212 K HA -0.126 4.187 4.320 -0.012 0.000 0.204 212 K C 1.772 178.357 176.600 -0.026 0.000 1.050 212 K CA 0.885 57.152 56.287 -0.032 0.000 0.942 212 K CB 0.199 32.679 32.500 -0.034 0.000 0.724 212 K HN 0.418 nan 8.250 nan 0.000 0.446 213 K N 0.841 121.236 120.400 -0.008 0.000 2.057 213 K HA -0.095 4.218 4.320 -0.012 0.000 0.207 213 K C 2.115 178.732 176.600 0.029 0.000 1.049 213 K CA 1.242 57.531 56.287 0.004 0.000 0.931 213 K CB -0.149 32.350 32.500 -0.001 0.000 0.714 213 K HN 0.111 nan 8.250 nan 0.000 0.440 214 I N 0.558 121.146 120.570 0.030 0.000 2.202 214 I HA -0.265 3.898 4.170 -0.012 0.000 0.242 214 I C 2.719 178.869 176.117 0.056 0.000 1.091 214 I CA 1.059 62.396 61.300 0.062 0.000 1.368 214 I CB -0.273 37.760 38.000 0.055 0.000 1.058 214 I HN 0.154 nan 8.210 nan 0.000 0.410 215 R N 1.109 121.608 120.500 -0.001 0.000 2.083 215 R HA -0.218 4.114 4.340 -0.012 0.000 0.237 215 R C 1.902 178.105 176.300 -0.163 0.000 1.137 215 R CA 2.211 58.253 56.100 -0.097 0.000 0.951 215 R CB -0.215 29.979 30.300 -0.177 0.000 0.851 215 R HN 0.303 nan 8.270 nan 0.000 0.434 216 D N -0.815 119.524 120.400 -0.101 0.000 2.117 216 D HA -0.180 4.453 4.640 -0.012 0.000 0.197 216 D C 1.774 178.058 176.300 -0.028 0.000 0.987 216 D CA 1.456 55.406 54.000 -0.083 0.000 0.829 216 D CB -0.449 40.325 40.800 -0.044 0.000 0.961 216 D HN 0.439 nan 8.370 nan 0.000 0.460 217 H N 1.075 120.115 119.070 -0.050 0.000 2.321 217 H HA -0.032 4.520 4.556 -0.007 0.000 0.300 217 H C 1.920 177.237 175.328 -0.019 0.000 1.087 217 H CA 1.816 57.849 56.048 -0.026 0.000 1.319 217 H CB -0.027 29.726 29.762 -0.016 0.000 1.379 217 H HN 0.100 nan 8.280 nan 0.000 0.501 218 Q N -0.469 119.230 119.800 -0.167 0.000 2.170 218 Q HA -0.074 4.259 4.340 -0.012 0.000 0.203 218 Q C 2.361 178.287 176.000 -0.123 0.000 0.976 218 Q CA 1.146 56.770 55.803 -0.298 0.000 0.858 218 Q CB -0.034 28.405 28.738 -0.500 0.000 0.907 218 Q HN 0.622 nan 8.270 nan 0.000 0.433 219 A N 0.841 123.666 122.820 0.008 0.000 2.067 219 A HA -0.087 4.226 4.320 -0.012 0.000 0.217 219 A C 2.159 179.757 177.584 0.023 0.000 1.156 219 A CA 1.105 53.196 52.037 0.091 0.000 0.683 219 A CB -0.285 18.670 19.000 -0.074 0.000 0.808 219 A HN 0.395 nan 8.150 nan 0.000 0.455 220 S N -0.668 114.993 115.700 -0.066 0.000 2.481 220 S HA -0.058 4.404 4.470 -0.012 0.000 0.231 220 S C 1.083 175.667 174.600 -0.026 0.000 0.996 220 S CA 1.232 59.401 58.200 -0.053 0.000 0.942 220 S CB -0.506 62.649 63.200 -0.074 0.000 0.768 220 S HN 0.657 nan 8.310 nan 0.000 0.520 221 N N 0.079 118.769 118.700 -0.016 0.000 2.282 221 N HA 0.360 5.093 4.740 -0.012 0.000 0.240 221 N C -1.005 174.696 175.510 0.318 0.000 1.182 221 N CA -0.167 52.935 53.050 0.086 0.000 0.874 221 N CB 0.404 38.887 38.487 -0.007 0.000 1.126 221 N HN 0.388 nan 8.380 nan 0.000 0.516 222 I N 1.252 121.971 120.570 0.249 0.000 2.315 222 I HA 0.266 4.429 4.170 -0.012 0.000 0.291 222 I C -1.627 174.625 176.117 0.224 0.000 1.006 222 I CA -2.200 59.246 61.300 0.244 0.000 1.265 222 I CB 1.734 39.863 38.000 0.215 0.000 1.387 222 I HN -0.153 nan 8.210 nan 0.000 0.475 223 P HA -0.187 nan 4.420 nan 0.000 0.216 223 P C 1.397 178.751 177.300 0.090 0.000 1.150 223 P CA 1.072 64.246 63.100 0.124 0.000 0.843 223 P CB 0.195 31.838 31.700 -0.094 0.000 0.787 224 L N -1.312 119.952 121.223 0.069 0.000 2.610 224 L HA 0.074 4.407 4.340 -0.012 0.000 0.232 224 L C 0.521 177.441 176.870 0.082 0.000 1.149 224 L CA 1.009 55.888 54.840 0.065 0.000 0.872 224 L CB -1.572 40.520 42.059 0.056 0.000 0.992 224 L HN 0.073 nan 8.230 nan 0.000 0.447 225 N N 1.013 119.775 118.700 0.104 0.000 2.741 225 N HA -0.230 4.502 4.740 -0.012 0.000 0.250 225 N C 0.084 175.647 175.510 0.088 0.000 1.115 225 N CA 1.088 54.193 53.050 0.091 0.000 0.724 225 N CB -0.707 37.819 38.487 0.064 0.000 1.090 225 N HN 0.643 nan 8.380 nan 0.000 0.558 226 R N -2.628 117.955 120.500 0.139 0.000 2.709 226 R HA 0.430 4.763 4.340 -0.012 0.000 0.270 226 R C -1.181 175.319 176.300 0.334 0.000 1.038 226 R CA -0.851 55.347 56.100 0.163 0.000 0.872 226 R CB 0.232 30.590 30.300 0.098 0.000 1.259 226 R HN -0.223 nan 8.270 nan 0.000 0.473 227 F N 1.060 121.036 119.950 0.043 0.000 2.406 227 F HA 0.565 5.083 4.527 -0.014 0.000 0.327 227 F C 1.140 176.977 175.800 0.062 0.000 1.153 227 F CA -0.343 57.704 58.000 0.079 0.000 1.218 227 F CB 1.018 40.056 39.000 0.062 0.000 1.215 227 F HN 0.795 nan 8.300 nan 0.000 0.570 228 A N 1.982 124.930 122.820 0.213 0.000 2.304 228 A HA 0.435 4.748 4.320 -0.012 0.000 0.271 228 A C -0.121 177.530 177.584 0.111 0.000 1.091 228 A CA -0.610 51.500 52.037 0.122 0.000 0.812 228 A CB 0.305 19.345 19.000 0.066 0.000 1.056 228 A HN 0.606 nan 8.150 nan 0.000 0.489 229 Q N 0.946 120.787 119.800 0.069 0.000 2.230 229 Q HA 0.267 4.600 4.340 -0.012 0.000 0.248 229 Q C -1.651 174.354 176.000 0.009 0.000 0.915 229 Q CA -2.196 53.634 55.803 0.045 0.000 0.900 229 Q CB 0.970 29.728 28.738 0.033 0.000 1.229 229 Q HN 0.520 nan 8.270 nan 0.000 0.439 230 P HA -0.194 nan 4.420 nan 0.000 0.217 230 P C 0.273 177.499 177.300 -0.122 0.000 1.148 230 P CA 1.313 64.362 63.100 -0.085 0.000 0.828 230 P CB 0.535 32.180 31.700 -0.091 0.000 0.783 231 E N 0.521 120.681 120.200 -0.065 0.000 2.209 231 E HA -0.171 4.172 4.350 -0.012 0.000 0.196 231 E C 1.854 178.438 176.600 -0.028 0.000 0.993 231 E CA 0.993 57.364 56.400 -0.049 0.000 0.819 231 E CB -0.857 28.838 29.700 -0.007 0.000 0.745 231 E HN 0.498 nan 8.360 nan 0.000 0.477 232 E N -0.471 119.721 120.200 -0.013 0.000 2.472 232 E HA -0.077 4.266 4.350 -0.012 0.000 0.200 232 E C 1.100 177.712 176.600 0.021 0.000 1.046 232 E CA 0.409 56.816 56.400 0.012 0.000 0.871 232 E CB 0.063 29.777 29.700 0.024 0.000 0.806 232 E HN 0.255 nan 8.360 nan 0.000 0.533 233 M N -0.304 119.288 119.600 -0.013 0.000 2.510 233 M HA -0.007 4.465 4.480 -0.012 0.000 0.256 233 M C 2.263 178.659 176.300 0.160 0.000 1.132 233 M CA 0.987 56.310 55.300 0.039 0.000 1.105 233 M CB -0.668 31.888 32.600 -0.073 0.000 1.375 233 M HN 0.100 nan 8.290 nan 0.000 0.477 234 T N -2.069 112.541 114.554 0.093 0.000 2.942 234 T HA 0.032 4.374 4.350 -0.012 0.000 0.265 234 T C 1.992 176.804 174.700 0.187 0.000 1.062 234 T CA 1.262 63.492 62.100 0.216 0.000 1.139 234 T CB -0.843 68.097 68.868 0.119 0.000 0.883 234 T HN 0.370 nan 8.240 nan 0.000 0.468 235 G N 1.269 110.137 108.800 0.114 0.000 2.446 235 G HA2 -0.290 3.662 3.960 -0.012 0.000 0.217 235 G HA3 -0.290 3.662 3.960 -0.012 0.000 0.217 235 G C 1.617 176.567 174.900 0.084 0.000 1.168 235 G CA 1.138 46.290 45.100 0.086 0.000 0.771 235 G HN 0.569 nan 8.290 nan 0.000 0.551 236 Q N 0.620 120.469 119.800 0.081 0.000 2.124 236 Q HA 0.146 4.479 4.340 -0.012 0.000 0.202 236 Q C 2.640 178.656 176.000 0.026 0.000 0.977 236 Q CA 1.862 57.687 55.803 0.036 0.000 0.850 236 Q CB -0.552 28.213 28.738 0.044 0.000 0.901 236 Q HN 0.384 nan 8.270 nan 0.000 0.429 237 A N 0.255 123.133 122.820 0.096 0.000 1.877 237 A HA -0.144 4.169 4.320 -0.012 0.000 0.216 237 A C 2.117 179.746 177.584 0.074 0.000 1.186 237 A CA 1.502 53.560 52.037 0.035 0.000 0.620 237 A CB -0.755 18.261 19.000 0.027 0.000 0.822 237 A HN 0.482 nan 8.150 nan 0.000 0.443 238 I N -0.810 119.854 120.570 0.157 0.000 2.208 238 I HA -0.245 3.917 4.170 -0.012 0.000 0.245 238 I C 2.459 178.706 176.117 0.216 0.000 1.097 238 I CA 1.325 62.773 61.300 0.246 0.000 1.363 238 I CB -0.294 37.820 38.000 0.190 0.000 1.051 238 I HN 0.412 nan 8.210 nan 0.000 0.413 239 L N 0.831 122.129 121.223 0.125 0.000 2.017 239 L HA -0.193 4.140 4.340 -0.012 0.000 0.208 239 L C 2.300 179.216 176.870 0.075 0.000 1.073 239 L CA 1.870 56.778 54.840 0.112 0.000 0.745 239 L CB -0.520 41.560 42.059 0.035 0.000 0.894 239 L HN 0.125 nan 8.230 nan 0.000 0.432 240 L N -1.156 120.059 121.223 -0.014 0.000 2.131 240 L HA -0.223 4.110 4.340 -0.012 0.000 0.210 240 L C 2.403 179.271 176.870 -0.002 0.000 1.092 240 L CA 1.099 55.900 54.840 -0.066 0.000 0.759 240 L CB -0.491 41.482 42.059 -0.143 0.000 0.903 240 L HN 0.313 nan 8.230 nan 0.000 0.435 241 L N -0.771 120.480 121.223 0.047 0.000 2.395 241 L HA -0.021 4.312 4.340 -0.012 0.000 0.218 241 L C 1.611 178.560 176.870 0.131 0.000 1.130 241 L CA -0.076 54.781 54.840 0.027 0.000 0.826 241 L CB -0.313 41.709 42.059 -0.061 0.000 0.941 241 L HN 0.306 nan 8.230 nan 0.000 0.451 242 S N -1.590 114.256 115.700 0.244 0.000 2.645 242 S HA 0.073 4.536 4.470 -0.012 0.000 0.266 242 S C 0.701 175.360 174.600 0.099 0.000 1.258 242 S CA -0.723 57.634 58.200 0.261 0.000 0.990 242 S CB 1.054 64.419 63.200 0.276 0.000 0.967 242 S HN 0.077 nan 8.310 nan 0.000 0.556 243 D N -0.072 120.325 120.400 -0.005 0.000 2.378 243 D HA -0.018 4.614 4.640 -0.012 0.000 0.227 243 D C 1.187 177.400 176.300 -0.145 0.000 1.012 243 D CA 0.671 54.608 54.000 -0.105 0.000 0.905 243 D CB -0.261 40.437 40.800 -0.170 0.000 0.895 243 D HN 0.617 nan 8.370 nan 0.000 0.532 244 H N 0.027 119.135 119.070 0.064 0.000 2.529 244 H HA 0.164 4.713 4.556 -0.012 0.000 0.277 244 H C 1.209 176.583 175.328 0.076 0.000 0.999 244 H CA 0.541 56.647 56.048 0.097 0.000 1.256 244 H CB 0.481 30.361 29.762 0.196 0.000 1.402 244 H HN 0.043 nan 8.280 nan 0.000 0.566 245 A N 1.184 124.088 122.820 0.140 0.000 2.684 245 A HA 0.083 4.395 4.320 -0.012 0.000 0.288 245 A C 1.892 179.517 177.584 0.068 0.000 1.337 245 A CA 0.062 52.149 52.037 0.083 0.000 0.946 245 A CB -0.632 18.383 19.000 0.024 0.000 1.093 245 A HN 0.351 nan 8.150 nan 0.000 0.543 246 T N -3.758 110.844 114.554 0.080 0.000 2.977 246 T HA -0.177 4.166 4.350 -0.012 0.000 0.271 246 T C 1.117 175.902 174.700 0.142 0.000 1.105 246 T CA 1.392 63.538 62.100 0.077 0.000 1.116 246 T CB -0.434 68.473 68.868 0.065 0.000 0.878 246 T HN 0.443 nan 8.240 nan 0.000 0.509 247 Y N 1.204 121.517 120.300 0.021 0.000 2.607 247 Y HA 0.555 5.098 4.550 -0.012 0.000 0.266 247 Y C 0.223 176.149 175.900 0.043 0.000 1.178 247 Y CA -1.395 56.722 58.100 0.028 0.000 1.226 247 Y CB 0.092 38.570 38.460 0.030 0.000 1.144 247 Y HN 0.166 nan 8.280 nan 0.000 0.528 248 M N 0.831 120.457 119.600 0.044 0.000 2.044 248 M HA 0.372 4.845 4.480 -0.012 0.000 0.333 248 M C -0.491 175.819 176.300 0.016 0.000 1.004 248 M CA -0.110 55.217 55.300 0.045 0.000 0.954 248 M CB 1.653 34.271 32.600 0.031 0.000 1.468 248 M HN -0.024 nan 8.290 nan 0.000 0.414 249 T N 1.155 115.711 114.554 0.004 0.000 2.942 249 T HA 0.584 4.927 4.350 -0.012 0.000 0.327 249 T C 0.550 175.248 174.700 -0.004 0.000 1.360 249 T CA 0.604 62.705 62.100 0.003 0.000 1.055 249 T CB 1.577 70.425 68.868 -0.033 0.000 1.261 249 T HN 0.948 nan 8.240 nan 0.000 0.485 250 G N 1.876 110.676 108.800 0.001 0.000 2.184 250 G HA2 -0.130 3.823 3.960 -0.012 0.000 0.264 250 G HA3 -0.130 3.823 3.960 -0.012 0.000 0.264 250 G C 0.611 175.485 174.900 -0.044 0.000 0.975 250 G CA 0.435 45.514 45.100 -0.034 0.000 0.642 250 G HN 1.205 nan 8.290 nan 0.000 0.536 251 G N -0.629 108.176 108.800 0.008 0.000 2.504 251 G HA2 0.574 4.527 3.960 -0.012 0.000 0.288 251 G HA3 0.574 4.527 3.960 -0.012 0.000 0.288 251 G C -0.422 174.311 174.900 -0.278 0.000 1.182 251 G CA 0.274 45.278 45.100 -0.160 0.000 0.894 251 G HN 0.545 nan 8.290 nan 0.000 0.521 252 E N -0.301 119.535 120.200 -0.606 0.000 2.191 252 E HA 0.424 4.766 4.350 -0.012 0.000 0.263 252 E C -1.596 174.404 176.600 -1.000 0.000 0.881 252 E CA -0.714 55.308 56.400 -0.631 0.000 0.757 252 E CB 1.101 30.463 29.700 -0.563 0.000 1.147 252 E HN 0.419 nan 8.360 nan 0.000 0.414 253 Y N 4.080 124.126 120.300 -0.423 0.000 2.402 253 Y HA 0.333 4.875 4.550 -0.012 0.000 0.332 253 Y C -0.625 175.089 175.900 -0.311 0.000 0.960 253 Y CA -0.752 57.183 58.100 -0.275 0.000 1.228 253 Y CB 0.609 39.001 38.460 -0.114 0.000 1.120 253 Y HN 0.423 nan 8.280 nan 0.000 0.491 254 F N 4.002 123.979 119.950 0.044 0.000 2.412 254 F HA 0.409 4.929 4.527 -0.011 0.000 0.348 254 F C 0.462 176.285 175.800 0.038 0.000 1.102 254 F CA -0.419 57.593 58.000 0.019 0.000 1.196 254 F CB 0.680 39.663 39.000 -0.030 0.000 1.144 254 F HN 0.292 nan 8.300 nan 0.000 0.541 255 I N 3.446 124.142 120.570 0.209 0.000 2.862 255 I HA 0.117 4.280 4.170 -0.012 0.000 0.285 255 I C -0.277 175.894 176.117 0.090 0.000 1.339 255 I CA -0.193 61.183 61.300 0.127 0.000 1.002 255 I CB 0.408 38.470 38.000 0.104 0.000 1.618 255 I HN 0.596 nan 8.210 nan 0.000 0.593 256 D N 1.956 122.400 120.400 0.074 0.000 2.398 256 D HA 0.071 4.704 4.640 -0.012 0.000 0.210 256 D C 1.339 177.634 176.300 -0.008 0.000 1.094 256 D CA 0.302 54.307 54.000 0.008 0.000 0.839 256 D CB 0.771 41.548 40.800 -0.038 0.000 0.963 256 D HN 0.526 nan 8.370 nan 0.000 0.506 257 G N 0.539 109.343 108.800 0.007 0.000 2.168 257 G HA2 -0.183 3.769 3.960 -0.012 0.000 0.257 257 G HA3 -0.183 3.769 3.960 -0.012 0.000 0.257 257 G C 1.200 176.081 174.900 -0.032 0.000 0.997 257 G CA 0.639 45.745 45.100 0.011 0.000 0.708 257 G HN 1.372 nan 8.290 nan 0.000 0.520 258 G N -1.343 107.406 108.800 -0.086 0.000 2.175 258 G HA2 -0.217 3.736 3.960 -0.012 0.000 0.244 258 G HA3 -0.217 3.736 3.960 -0.012 0.000 0.244 258 G C 0.952 175.693 174.900 -0.264 0.000 0.982 258 G CA 1.318 46.303 45.100 -0.193 0.000 0.641 258 G HN 1.475 nan 8.290 nan 0.000 0.527 259 Q N 0.416 120.136 119.800 -0.134 0.000 2.152 259 Q HA 0.074 4.406 4.340 -0.012 0.000 0.206 259 Q C 2.436 178.360 176.000 -0.127 0.000 0.985 259 Q CA 2.125 57.886 55.803 -0.070 0.000 0.863 259 Q CB -0.403 28.335 28.738 -0.001 0.000 0.904 259 Q HN 0.692 nan 8.270 nan 0.000 0.422 260 L N -0.157 120.947 121.223 -0.198 0.000 2.551 260 L HA -0.031 4.302 4.340 -0.012 0.000 0.228 260 L C 1.899 178.641 176.870 -0.215 0.000 1.153 260 L CA 0.179 54.886 54.840 -0.222 0.000 0.851 260 L CB -0.307 41.533 42.059 -0.365 0.000 0.959 260 L HN 0.295 nan 8.230 nan 0.000 0.451 261 I N -1.438 118.938 120.570 -0.324 0.000 2.315 261 I HA -0.194 3.969 4.170 -0.012 0.000 0.248 261 I C 1.150 177.146 176.117 -0.201 0.000 1.117 261 I CA 1.097 62.166 61.300 -0.386 0.000 1.404 261 I CB -0.074 37.496 38.000 -0.716 0.000 1.071 261 I HN 0.228 nan 8.210 nan 0.000 0.419 262 W N 0.000 121.283 121.300 -0.028 0.000 2.388 262 W HA 0.000 4.657 4.660 -0.004 0.000 0.303 262 W CA 0.000 57.336 57.345 -0.015 0.000 1.226 262 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 262 W HN 0.000 nan 8.180 nan 0.000 0.535