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 2ddg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDREAFVQTL TACRLCPRLV AWREEVVGRK RAFRGEPYWA RPVPGFGDPE DATA SEQUENCE ARILLFGLAP GAHGSNRTGR PFTGDASGAF LYPLLHEAGL SSKPESLPGD DATA SEQUENCE DLRLYGVYLT AAVRCAPPKN KPTPEELRAC ARWTEVELGL LPEVRVYVAL DATA SEQUENCE GRIALEALLA HFGLRKSAHP FRHGAHYPLP GGRHLLASYH VSRQNTQTGR DATA SEQUENCE LTREMFLEVL MEAKRLAGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.354 55.300 0.091 0.000 0.988 1 M CB 0.000 32.687 32.600 0.145 0.000 1.302 2 D N 0.797 121.257 120.400 0.100 0.000 2.506 2 D HA 0.374 5.014 4.640 -0.000 0.000 0.272 2 D C 0.621 177.012 176.300 0.152 0.000 1.214 2 D CA -0.520 53.537 54.000 0.094 0.000 1.067 2 D CB 0.839 41.685 40.800 0.077 0.000 1.117 2 D HN 0.815 nan 8.370 nan 0.000 0.578 3 R N -0.545 120.044 120.500 0.148 0.000 2.092 3 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 3 R C 1.885 178.325 176.300 0.234 0.000 1.119 3 R CA 1.378 57.619 56.100 0.236 0.000 0.970 3 R CB -0.098 30.318 30.300 0.193 0.000 0.864 3 R HN 0.696 nan 8.270 nan 0.000 0.440 4 E N -0.199 120.091 120.200 0.151 0.000 2.077 4 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 4 E C 1.697 178.368 176.600 0.119 0.000 0.989 4 E CA 1.210 57.678 56.400 0.114 0.000 0.800 4 E CB -0.068 29.682 29.700 0.083 0.000 0.746 4 E HN 0.453 nan 8.360 nan 0.000 0.452 5 A N 0.582 123.490 122.820 0.148 0.000 1.930 5 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 5 A C 1.940 179.656 177.584 0.219 0.000 1.175 5 A CA 1.130 53.262 52.037 0.158 0.000 0.627 5 A CB -0.771 18.323 19.000 0.157 0.000 0.815 5 A HN 0.507 nan 8.150 nan 0.000 0.443 6 F N 1.074 121.094 119.950 0.116 0.000 2.051 6 F HA -0.158 4.369 4.527 -0.000 0.000 0.296 6 F C 2.222 178.054 175.800 0.053 0.000 1.122 6 F CA 2.043 60.127 58.000 0.141 0.000 1.201 6 F CB -0.801 38.282 39.000 0.139 0.000 0.978 6 F HN 0.014 nan 8.300 nan 0.000 0.472 7 V N 0.886 120.643 119.914 -0.262 0.000 2.392 7 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 7 V C 2.579 178.538 176.094 -0.225 0.000 1.059 7 V CA 2.169 64.245 62.300 -0.373 0.000 1.051 7 V CB -0.830 30.927 31.823 -0.109 0.000 0.658 7 V HN 0.445 nan 8.190 nan 0.000 0.455 8 Q N 0.430 120.182 119.800 -0.080 0.000 2.020 8 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 8 Q C 2.529 178.501 176.000 -0.047 0.000 0.982 8 Q CA 2.737 58.522 55.803 -0.030 0.000 0.838 8 Q CB -0.486 28.268 28.738 0.027 0.000 0.899 8 Q HN 0.837 nan 8.270 nan 0.000 0.423 9 T N -0.814 113.736 114.554 -0.007 0.000 2.904 9 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 9 T C 1.944 176.566 174.700 -0.129 0.000 1.059 9 T CA 1.021 63.166 62.100 0.074 0.000 1.137 9 T CB -0.401 68.655 68.868 0.314 0.000 0.879 9 T HN 0.180 nan 8.240 nan 0.000 0.467 10 L N 2.936 123.810 121.223 -0.581 0.000 2.017 10 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 10 L C 2.646 179.167 176.870 -0.582 0.000 1.073 10 L CA 2.585 56.734 54.840 -1.153 0.000 0.745 10 L CB -1.450 39.764 42.059 -1.408 0.000 0.894 10 L HN 0.534 nan 8.230 nan 0.000 0.432 11 T N -2.966 111.378 114.554 -0.351 0.000 2.977 11 T HA -0.008 4.342 4.350 -0.000 0.000 0.271 11 T C 1.547 176.141 174.700 -0.177 0.000 1.105 11 T CA 0.821 62.803 62.100 -0.197 0.000 1.116 11 T CB -0.649 68.180 68.868 -0.065 0.000 0.878 11 T HN 0.404 nan 8.240 nan 0.000 0.509 12 A N -0.190 122.553 122.820 -0.128 0.000 2.308 12 A HA 0.390 4.710 4.320 -0.000 0.000 0.217 12 A C 1.252 178.824 177.584 -0.020 0.000 1.216 12 A CA -0.402 51.594 52.037 -0.069 0.000 0.864 12 A CB -0.806 18.179 19.000 -0.025 0.000 0.902 12 A HN 0.653 nan 8.150 nan 0.000 0.499 13 C N 0.805 120.095 119.300 -0.017 0.000 2.657 13 C HA 0.439 4.899 4.460 -0.000 0.000 0.420 13 C C 1.145 176.169 174.990 0.056 0.000 1.323 13 C CA 0.084 59.162 59.018 0.100 0.000 1.894 13 C CB -0.730 27.117 27.740 0.178 0.000 2.681 13 C HN 0.585 nan 8.230 nan 0.000 0.613 14 R N 4.311 124.863 120.500 0.087 0.000 2.559 14 R HA 0.160 4.500 4.340 -0.000 0.000 0.448 14 R C 0.902 177.244 176.300 0.069 0.000 0.953 14 R CA -0.264 55.868 56.100 0.053 0.000 1.086 14 R CB 0.018 30.332 30.300 0.024 0.000 1.491 14 R HN 0.710 nan 8.270 nan 0.000 0.597 15 L N -0.032 121.255 121.223 0.106 0.000 2.201 15 L HA -0.013 4.327 4.340 -0.000 0.000 0.212 15 L C 0.469 177.380 176.870 0.067 0.000 1.105 15 L CA 0.855 55.749 54.840 0.090 0.000 0.775 15 L CB 0.067 42.196 42.059 0.116 0.000 0.913 15 L HN 0.239 nan 8.230 nan 0.000 0.440 16 C N 1.258 120.599 119.300 0.070 0.000 2.225 16 C HA 0.238 4.698 4.460 -0.000 0.000 0.323 16 C C -0.494 174.521 174.990 0.043 0.000 1.164 16 C CA -1.352 57.697 59.018 0.052 0.000 1.565 16 C CB 0.453 28.228 27.740 0.057 0.000 2.124 16 C HN 0.207 nan 8.230 nan 0.000 0.461 17 P HA -0.190 nan 4.420 nan 0.000 0.216 17 P C 1.605 178.929 177.300 0.039 0.000 1.150 17 P CA 1.336 64.454 63.100 0.031 0.000 0.837 17 P CB 0.277 31.991 31.700 0.022 0.000 0.786 18 R N 0.050 120.570 120.500 0.033 0.000 2.096 18 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 18 R C 2.494 178.844 176.300 0.083 0.000 1.127 18 R CA 1.111 57.234 56.100 0.039 0.000 0.968 18 R CB -0.557 29.739 30.300 -0.006 0.000 0.861 18 R HN 0.189 nan 8.270 nan 0.000 0.440 19 L N -0.271 120.995 121.223 0.072 0.000 2.131 19 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 19 L C 2.327 179.261 176.870 0.107 0.000 1.087 19 L CA 0.376 55.282 54.840 0.110 0.000 0.767 19 L CB -0.254 41.849 42.059 0.072 0.000 0.917 19 L HN 0.020 nan 8.230 nan 0.000 0.441 20 V N 0.547 120.499 119.914 0.063 0.000 2.490 20 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 20 V C 2.695 178.806 176.094 0.028 0.000 1.061 20 V CA 1.884 64.200 62.300 0.027 0.000 1.064 20 V CB -0.689 31.142 31.823 0.014 0.000 0.670 20 V HN 0.472 nan 8.190 nan 0.000 0.461 21 A N -1.136 121.724 122.820 0.067 0.000 1.878 21 A HA -0.161 4.159 4.320 -0.000 0.000 0.213 21 A C 2.145 179.789 177.584 0.100 0.000 1.192 21 A CA 1.142 53.219 52.037 0.067 0.000 0.619 21 A CB -0.685 18.366 19.000 0.086 0.000 0.837 21 A HN 0.695 nan 8.150 nan 0.000 0.446 22 W N 2.376 123.653 121.300 -0.039 0.000 2.358 22 W HA -0.239 4.421 4.660 -0.000 0.000 0.303 22 W C 2.448 178.935 176.519 -0.053 0.000 1.208 22 W CA 2.059 59.379 57.345 -0.042 0.000 1.274 22 W CB -0.125 29.314 29.460 -0.036 0.000 1.138 22 W HN 0.531 nan 8.180 nan 0.000 0.515 23 R N 0.532 121.043 120.500 0.018 0.000 2.200 23 R HA -0.225 4.115 4.340 -0.000 0.000 0.234 23 R C 1.671 177.866 176.300 -0.175 0.000 1.127 23 R CA 2.021 58.071 56.100 -0.083 0.000 0.989 23 R CB -0.654 29.637 30.300 -0.016 0.000 0.869 23 R HN 0.149 nan 8.270 nan 0.000 0.459 24 E N 0.888 120.981 120.200 -0.179 0.000 2.251 24 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 24 E C 1.824 178.261 176.600 -0.272 0.000 0.964 24 E CA 0.371 56.652 56.400 -0.198 0.000 0.868 24 E CB -0.028 29.590 29.700 -0.138 0.000 0.828 24 E HN 0.265 nan 8.360 nan 0.000 0.481 25 E N 0.481 120.498 120.200 -0.306 0.000 2.160 25 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 25 E C 1.894 178.192 176.600 -0.503 0.000 0.991 25 E CA 1.599 57.786 56.400 -0.356 0.000 0.810 25 E CB 0.063 29.571 29.700 -0.319 0.000 0.742 25 E HN 0.322 nan 8.360 nan 0.000 0.466 26 V N -1.127 118.371 119.914 -0.694 0.000 3.217 26 V HA 0.040 4.160 4.120 -0.000 0.000 0.264 26 V C 1.240 177.084 176.094 -0.416 0.000 1.135 26 V CA 0.040 61.979 62.300 -0.602 0.000 1.142 26 V CB -0.271 31.103 31.823 -0.748 0.000 0.754 26 V HN -0.145 nan 8.190 nan 0.000 0.484 27 V N 2.958 122.550 119.914 -0.538 0.000 2.458 27 V HA 0.522 4.642 4.120 -0.000 0.000 0.287 27 V C 1.645 177.428 176.094 -0.519 0.000 1.009 27 V CA 1.261 63.046 62.300 -0.858 0.000 1.091 27 V CB -0.530 30.893 31.823 -0.667 0.000 0.960 27 V HN 0.910 nan 8.190 nan 0.000 0.476 28 G N 4.790 113.316 108.800 -0.458 0.000 2.175 28 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 28 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 28 G C 1.039 175.893 174.900 -0.078 0.000 0.982 28 G CA 0.268 45.270 45.100 -0.163 0.000 0.641 28 G HN 0.566 nan 8.290 nan 0.000 0.527 29 R N 0.244 120.717 120.500 -0.045 0.000 2.236 29 R HA 0.066 4.406 4.340 -0.000 0.000 0.208 29 R C 1.190 177.472 176.300 -0.031 0.000 1.036 29 R CA 0.863 56.959 56.100 -0.008 0.000 1.001 29 R CB 0.084 30.395 30.300 0.017 0.000 0.896 29 R HN 0.426 nan 8.270 nan 0.000 0.464 30 K N 1.608 121.936 120.400 -0.121 0.000 2.263 30 K HA 0.098 4.418 4.320 -0.000 0.000 0.272 30 K C 1.161 177.656 176.600 -0.174 0.000 1.033 30 K CA -0.358 55.755 56.287 -0.289 0.000 0.884 30 K CB 1.324 33.355 32.500 -0.782 0.000 1.107 30 K HN -0.192 nan 8.250 nan 0.000 0.460 31 R N 3.562 123.962 120.500 -0.165 0.000 2.113 31 R HA -0.242 4.098 4.340 -0.000 0.000 0.244 31 R C 1.372 177.547 176.300 -0.208 0.000 1.142 31 R CA 2.335 58.348 56.100 -0.145 0.000 0.953 31 R CB -0.518 29.706 30.300 -0.127 0.000 0.860 31 R HN 0.790 nan 8.270 nan 0.000 0.438 32 A N -0.163 122.421 122.820 -0.393 0.000 2.024 32 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 32 A C 1.263 178.507 177.584 -0.567 0.000 1.164 32 A CA 1.347 53.029 52.037 -0.591 0.000 0.643 32 A CB -0.315 18.110 19.000 -0.958 0.000 0.806 32 A HN 0.442 nan 8.150 nan 0.000 0.451 33 F N -1.215 118.735 119.950 -0.001 0.000 2.688 33 F HA 0.326 4.853 4.527 -0.000 0.000 0.310 33 F C 0.772 176.648 175.800 0.128 0.000 1.098 33 F CA -0.882 57.162 58.000 0.074 0.000 1.228 33 F CB -0.170 38.909 39.000 0.131 0.000 1.042 33 F HN 0.047 nan 8.300 nan 0.000 0.557 34 R N 0.660 121.257 120.500 0.162 0.000 2.570 34 R HA 0.369 4.709 4.340 -0.000 0.000 0.277 34 R C 1.394 177.756 176.300 0.103 0.000 1.039 34 R CA 1.390 57.553 56.100 0.105 0.000 1.065 34 R CB 0.094 30.407 30.300 0.022 0.000 0.964 34 R HN 0.496 nan 8.270 nan 0.000 0.428 35 G N 2.298 111.150 108.800 0.087 0.000 2.199 35 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 35 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 35 G C -0.247 174.715 174.900 0.104 0.000 0.982 35 G CA 0.329 45.471 45.100 0.071 0.000 0.632 35 G HN 0.633 nan 8.290 nan 0.000 0.529 36 E N 1.691 121.998 120.200 0.178 0.000 2.248 36 E HA 0.481 4.831 4.350 -0.000 0.000 0.272 36 E C -2.157 174.578 176.600 0.225 0.000 1.008 36 E CA -1.755 54.750 56.400 0.175 0.000 0.856 36 E CB 1.364 31.173 29.700 0.182 0.000 1.120 36 E HN 0.224 nan 8.360 nan 0.000 0.397 37 P HA 0.043 nan 4.420 nan 0.000 0.275 37 P C -1.355 176.068 177.300 0.204 0.000 1.227 37 P CA 0.258 63.452 63.100 0.157 0.000 0.781 37 P CB 0.423 32.172 31.700 0.081 0.000 0.906 38 Y N 0.459 120.765 120.300 0.011 0.000 2.409 38 Y HA 0.139 4.689 4.550 -0.000 0.000 0.343 38 Y C 1.424 177.365 175.900 0.068 0.000 0.973 38 Y CA -0.836 57.276 58.100 0.020 0.000 1.064 38 Y CB 1.964 40.416 38.460 -0.013 0.000 1.207 38 Y HN 0.542 nan 8.280 nan 0.000 0.452 39 W N 3.786 125.076 121.300 -0.017 0.000 2.333 39 W HA -0.209 4.451 4.660 -0.000 0.000 0.316 39 W C 1.062 177.575 176.519 -0.010 0.000 1.215 39 W CA 1.786 59.106 57.345 -0.043 0.000 1.278 39 W CB -0.064 29.339 29.460 -0.096 0.000 1.154 39 W HN 0.773 nan 8.180 nan 0.000 0.486 40 A N 1.971 124.809 122.820 0.031 0.000 2.596 40 A HA -0.268 4.052 4.320 -0.000 0.000 0.300 40 A C 0.023 177.392 177.584 -0.358 0.000 1.495 40 A CA 1.904 53.874 52.037 -0.111 0.000 0.769 40 A CB -1.750 17.201 19.000 -0.081 0.000 1.047 40 A HN 0.579 nan 8.150 nan 0.000 0.436 41 R N -1.747 118.418 120.500 -0.559 0.000 2.766 41 R HA 0.524 4.864 4.340 -0.000 0.000 0.270 41 R C -3.118 173.069 176.300 -0.188 0.000 1.035 41 R CA -2.263 53.473 56.100 -0.606 0.000 0.911 41 R CB 1.143 30.696 30.300 -1.245 0.000 1.243 41 R HN 0.107 nan 8.270 nan 0.000 0.460 42 P HA 0.004 nan 4.420 nan 0.000 0.266 42 P C -0.893 176.544 177.300 0.228 0.000 1.195 42 P CA -0.045 63.052 63.100 -0.005 0.000 0.768 42 P CB 0.500 32.100 31.700 -0.166 0.000 0.838 43 V N 6.281 126.273 119.914 0.130 0.000 2.350 43 V HA 0.288 4.408 4.120 -0.000 0.000 0.276 43 V C -1.965 174.120 176.094 -0.015 0.000 1.028 43 V CA -1.663 60.688 62.300 0.084 0.000 0.860 43 V CB 1.062 32.880 31.823 -0.007 0.000 0.990 43 V HN 0.545 nan 8.190 nan 0.000 0.453 44 P HA 0.312 nan 4.420 nan 0.000 0.276 44 P C 0.356 177.709 177.300 0.089 0.000 1.244 44 P CA -0.027 63.061 63.100 -0.020 0.000 0.801 44 P CB 0.715 32.362 31.700 -0.088 0.000 1.006 45 G N 0.617 109.585 108.800 0.278 0.000 2.667 45 G HA2 0.365 4.325 3.960 -0.000 0.000 0.250 45 G HA3 0.365 4.325 3.960 -0.000 0.000 0.250 45 G C -1.436 173.414 174.900 -0.083 0.000 1.212 45 G CA 0.037 45.203 45.100 0.110 0.000 0.874 45 G HN 0.442 nan 8.290 nan 0.000 0.561 46 F N -0.183 119.381 119.950 -0.643 0.000 2.581 46 F HA 0.647 5.174 4.527 -0.000 0.000 0.311 46 F C 0.312 175.796 175.800 -0.528 0.000 1.113 46 F CA 0.643 58.394 58.000 -0.416 0.000 0.935 46 F CB 1.865 40.755 39.000 -0.183 0.000 1.232 46 F HN 1.198 nan 8.300 nan 0.000 0.445 47 G N 3.770 112.013 108.800 -0.928 0.000 2.302 47 G HA2 0.079 4.038 3.960 -0.000 0.000 0.276 47 G HA3 0.079 4.038 3.960 -0.000 0.000 0.276 47 G C -1.899 172.921 174.900 -0.133 0.000 1.316 47 G CA -0.893 43.896 45.100 -0.518 0.000 0.988 47 G HN 0.679 nan 8.290 nan 0.000 0.479 48 D N 1.696 122.112 120.400 0.026 0.000 2.346 48 D HA 0.352 4.992 4.640 -0.000 0.000 0.260 48 D C -0.468 175.912 176.300 0.132 0.000 1.252 48 D CA -1.591 52.450 54.000 0.070 0.000 0.895 48 D CB 1.499 42.344 40.800 0.075 0.000 1.097 48 D HN 0.084 nan 8.370 nan 0.000 0.489 49 P HA -0.094 nan 4.420 nan 0.000 0.228 49 P C 0.374 177.660 177.300 -0.022 0.000 1.151 49 P CA 0.728 63.837 63.100 0.017 0.000 0.770 49 P CB 0.560 32.274 31.700 0.023 0.000 0.786 50 E N -0.516 119.690 120.200 0.009 0.000 2.499 50 E HA 0.255 4.605 4.350 -0.000 0.000 0.199 50 E C 0.609 177.213 176.600 0.006 0.000 1.016 50 E CA -0.464 55.937 56.400 0.001 0.000 0.933 50 E CB 0.294 30.002 29.700 0.013 0.000 1.050 50 E HN 0.144 nan 8.360 nan 0.000 0.462 51 A N 0.979 123.808 122.820 0.016 0.000 2.531 51 A HA 0.028 4.348 4.320 -0.000 0.000 0.236 51 A C 1.156 178.729 177.584 -0.018 0.000 1.062 51 A CA 0.281 52.334 52.037 0.026 0.000 0.760 51 A CB 0.333 19.380 19.000 0.079 0.000 0.995 51 A HN 0.167 nan 8.150 nan 0.000 0.501 52 R N 0.771 121.262 120.500 -0.014 0.000 2.282 52 R HA 0.282 4.622 4.340 -0.000 0.000 0.195 52 R C -0.395 175.864 176.300 -0.070 0.000 0.909 52 R CA 0.408 56.485 56.100 -0.039 0.000 1.039 52 R CB 0.177 30.468 30.300 -0.014 0.000 1.015 52 R HN 0.738 nan 8.270 nan 0.000 0.513 53 I N 1.773 122.319 120.570 -0.041 0.000 2.436 53 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 53 I C -0.921 175.192 176.117 -0.006 0.000 1.010 53 I CA -0.831 60.445 61.300 -0.041 0.000 1.098 53 I CB 2.310 40.308 38.000 -0.003 0.000 1.266 53 I HN -0.107 nan 8.210 nan 0.000 0.434 54 L N 7.364 128.563 121.223 -0.040 0.000 2.325 54 L HA 0.520 4.859 4.340 -0.000 0.000 0.281 54 L C -1.510 175.489 176.870 0.213 0.000 1.004 54 L CA -0.743 54.154 54.840 0.095 0.000 0.823 54 L CB 1.702 43.752 42.059 -0.015 0.000 1.236 54 L HN 0.415 nan 8.230 nan 0.000 0.415 55 L N 6.206 127.604 121.223 0.291 0.000 2.265 55 L HA 0.394 4.734 4.340 -0.000 0.000 0.289 55 L C -0.648 176.515 176.870 0.488 0.000 1.033 55 L CA 0.042 55.084 54.840 0.336 0.000 0.814 55 L CB 0.906 43.114 42.059 0.249 0.000 1.203 55 L HN 0.409 nan 8.230 nan 0.000 0.423 56 F N 2.856 122.993 119.950 0.311 0.000 2.332 56 F HA 0.671 5.198 4.527 -0.000 0.000 0.368 56 F C 0.820 176.827 175.800 0.344 0.000 1.110 56 F CA -0.622 57.565 58.000 0.312 0.000 1.087 56 F CB 1.004 40.177 39.000 0.289 0.000 1.235 56 F HN 0.511 nan 8.300 nan 0.000 0.470 57 G N 4.048 112.911 108.800 0.105 0.000 2.510 57 G HA2 0.276 4.236 3.960 -0.000 0.000 0.280 57 G HA3 0.276 4.236 3.960 -0.000 0.000 0.280 57 G C 0.203 175.069 174.900 -0.058 0.000 1.386 57 G CA -0.388 44.838 45.100 0.210 0.000 1.047 57 G HN 0.627 nan 8.290 nan 0.000 0.527 58 L N -0.798 120.439 121.223 0.023 0.000 2.116 58 L HA 0.671 5.011 4.340 -0.000 0.000 0.200 58 L C 1.077 177.857 176.870 -0.150 0.000 1.084 58 L CA 1.933 56.703 54.840 -0.118 0.000 0.766 58 L CB -0.628 41.292 42.059 -0.231 0.000 0.930 58 L HN 0.935 nan 8.230 nan 0.000 0.453 59 A N -1.838 120.898 122.820 -0.141 0.000 2.540 59 A HA 0.672 4.992 4.320 -0.000 0.000 0.291 59 A C -2.763 174.746 177.584 -0.126 0.000 1.083 59 A CA -0.757 51.207 52.037 -0.121 0.000 0.650 59 A CB -0.310 18.643 19.000 -0.077 0.000 1.292 59 A HN 0.085 nan 8.150 nan 0.000 0.435 60 P HA 0.418 nan 4.420 nan 0.000 0.271 60 P C 0.210 177.491 177.300 -0.032 0.000 1.216 60 P CA 0.371 63.423 63.100 -0.080 0.000 0.776 60 P CB 0.866 32.550 31.700 -0.026 0.000 0.881 61 G N 1.360 110.140 108.800 -0.033 0.000 2.415 61 G HA2 0.363 4.323 3.960 -0.000 0.000 0.269 61 G HA3 0.363 4.323 3.960 -0.000 0.000 0.269 61 G C 1.120 176.019 174.900 -0.003 0.000 1.209 61 G CA -0.036 45.075 45.100 0.017 0.000 0.835 61 G HN 0.508 nan 8.290 nan 0.000 0.534 62 A N 1.377 124.186 122.820 -0.018 0.000 1.917 62 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 62 A C 1.576 178.939 177.584 -0.368 0.000 1.182 62 A CA 1.484 53.391 52.037 -0.216 0.000 0.633 62 A CB -0.381 18.416 19.000 -0.338 0.000 0.819 62 A HN 0.718 nan 8.150 nan 0.000 0.448 63 H N -1.784 117.366 119.070 0.133 0.000 2.581 63 H HA 0.300 4.856 4.556 -0.000 0.000 0.275 63 H C 1.384 176.640 175.328 -0.119 0.000 1.126 63 H CA 0.420 56.506 56.048 0.063 0.000 1.097 63 H CB -0.050 29.869 29.762 0.262 0.000 1.626 63 H HN 0.470 nan 8.280 nan 0.000 0.565 64 G N 0.817 109.604 108.800 -0.022 0.000 2.992 64 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.201 64 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.201 64 G C 1.472 176.294 174.900 -0.130 0.000 2.057 64 G CA 0.490 45.556 45.100 -0.057 0.000 0.800 64 G HN 0.298 nan 8.290 nan 0.000 0.700 65 S N 0.530 116.163 115.700 -0.112 0.000 2.423 65 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 65 S C 1.890 176.448 174.600 -0.069 0.000 1.014 65 S CA 1.714 59.830 58.200 -0.141 0.000 0.965 65 S CB -0.422 62.679 63.200 -0.165 0.000 0.785 65 S HN 0.422 nan 8.310 nan 0.000 0.495 66 N N 1.782 120.471 118.700 -0.019 0.000 2.453 66 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 66 N C 1.742 177.297 175.510 0.075 0.000 1.041 66 N CA 1.036 54.135 53.050 0.082 0.000 0.900 66 N CB -0.214 38.301 38.487 0.047 0.000 0.961 66 N HN 0.634 nan 8.380 nan 0.000 0.443 67 R N -1.057 119.347 120.500 -0.160 0.000 2.087 67 R HA 0.035 4.375 4.340 -0.000 0.000 0.213 67 R C 1.841 177.944 176.300 -0.329 0.000 1.137 67 R CA 1.549 57.342 56.100 -0.511 0.000 1.022 67 R CB -0.434 29.268 30.300 -0.996 0.000 0.920 67 R HN 0.373 nan 8.270 nan 0.000 0.451 68 T N -3.315 111.053 114.554 -0.310 0.000 3.014 68 T HA 0.173 4.523 4.350 -0.000 0.000 0.263 68 T C 1.435 175.929 174.700 -0.343 0.000 1.078 68 T CA 0.853 62.775 62.100 -0.297 0.000 1.135 68 T CB 0.347 69.030 68.868 -0.308 0.000 0.895 68 T HN 0.473 nan 8.240 nan 0.000 0.480 69 G N 1.306 109.863 108.800 -0.404 0.000 2.175 69 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 69 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 69 G C 0.092 174.572 174.900 -0.700 0.000 0.982 69 G CA 0.093 44.642 45.100 -0.919 0.000 0.641 69 G HN 0.853 nan 8.290 nan 0.000 0.527 70 R N 0.620 120.843 120.500 -0.461 0.000 2.561 70 R HA 0.552 4.892 4.340 -0.000 0.000 0.297 70 R C -2.801 173.344 176.300 -0.258 0.000 0.969 70 R CA -2.218 53.635 56.100 -0.412 0.000 0.879 70 R CB 1.810 31.772 30.300 -0.564 0.000 1.178 70 R HN -0.020 nan 8.270 nan 0.000 0.445 71 P HA -0.084 nan 4.420 nan 0.000 0.263 71 P C -0.654 176.687 177.300 0.068 0.000 1.168 71 P CA 0.726 63.743 63.100 -0.138 0.000 0.759 71 P CB 0.022 31.701 31.700 -0.035 0.000 0.782 72 F N -0.746 119.219 119.950 0.025 0.000 3.106 72 F HA -0.264 4.263 4.527 -0.000 0.000 0.281 72 F C 0.486 176.392 175.800 0.176 0.000 0.869 72 F CA 0.811 58.853 58.000 0.070 0.000 1.014 72 F CB -2.386 36.600 39.000 -0.023 0.000 1.131 72 F HN 0.213 nan 8.300 nan 0.000 0.546 73 T N 0.033 114.680 114.554 0.155 0.000 2.767 73 T HA 0.524 4.874 4.350 -0.000 0.000 0.284 73 T C 0.882 175.544 174.700 -0.063 0.000 0.973 73 T CA 0.189 62.299 62.100 0.016 0.000 0.996 73 T CB 1.514 70.267 68.868 -0.193 0.000 0.927 73 T HN 0.719 nan 8.240 nan 0.000 0.456 74 G N 3.171 111.946 108.800 -0.042 0.000 2.144 74 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.218 74 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.218 74 G C -0.300 174.609 174.900 0.014 0.000 0.988 74 G CA 0.078 45.128 45.100 -0.083 0.000 0.659 74 G HN 0.895 nan 8.290 nan 0.000 0.522 75 D N -2.008 118.447 120.400 0.091 0.000 2.744 75 D HA 0.751 5.391 4.640 -0.000 0.000 0.304 75 D C 1.307 177.697 176.300 0.150 0.000 1.179 75 D CA 0.281 54.366 54.000 0.142 0.000 1.024 75 D CB 0.647 41.533 40.800 0.144 0.000 1.453 75 D HN 0.734 nan 8.370 nan 0.000 0.529 76 A N -0.036 122.869 122.820 0.142 0.000 1.972 76 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 76 A C 1.989 179.651 177.584 0.130 0.000 1.169 76 A CA 2.042 54.152 52.037 0.122 0.000 0.635 76 A CB -0.999 18.055 19.000 0.090 0.000 0.810 76 A HN 0.438 nan 8.150 nan 0.000 0.446 77 S N -0.506 115.283 115.700 0.149 0.000 2.356 77 S HA -0.059 4.411 4.470 -0.000 0.000 0.223 77 S C 2.065 176.746 174.600 0.134 0.000 1.032 77 S CA 1.178 59.461 58.200 0.139 0.000 1.005 77 S CB -0.591 62.786 63.200 0.296 0.000 0.867 77 S HN 0.764 nan 8.310 nan 0.000 0.449 78 G N 0.963 109.899 108.800 0.226 0.000 2.422 78 G HA2 0.033 3.993 3.960 -0.000 0.000 0.218 78 G HA3 0.033 3.993 3.960 -0.000 0.000 0.218 78 G C 1.471 176.522 174.900 0.252 0.000 1.140 78 G CA 0.745 46.010 45.100 0.274 0.000 0.775 78 G HN 0.559 nan 8.290 nan 0.000 0.545 79 A N -0.060 122.876 122.820 0.193 0.000 2.067 79 A HA 0.159 4.479 4.320 -0.000 0.000 0.219 79 A C 2.016 179.690 177.584 0.150 0.000 1.158 79 A CA 1.299 53.428 52.037 0.154 0.000 0.661 79 A CB -0.355 18.723 19.000 0.129 0.000 0.801 79 A HN 0.436 nan 8.150 nan 0.000 0.452 80 F N -0.650 119.289 119.950 -0.018 0.000 2.243 80 F HA 0.121 4.648 4.527 -0.000 0.000 0.287 80 F C 1.755 177.486 175.800 -0.115 0.000 1.067 80 F CA 1.110 59.069 58.000 -0.069 0.000 1.304 80 F CB -0.175 38.750 39.000 -0.125 0.000 1.087 80 F HN 0.166 nan 8.300 nan 0.000 0.513 81 L N -0.118 121.061 121.223 -0.073 0.000 1.994 81 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 81 L C 2.103 178.830 176.870 -0.239 0.000 1.071 81 L CA 2.004 56.666 54.840 -0.297 0.000 0.745 81 L CB -1.328 40.373 42.059 -0.598 0.000 0.892 81 L HN 0.217 nan 8.230 nan 0.000 0.431 82 Y N 0.030 120.293 120.300 -0.062 0.000 2.165 82 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 82 Y C -0.274 175.620 175.900 -0.010 0.000 1.155 82 Y CA 1.976 60.063 58.100 -0.022 0.000 1.164 82 Y CB -2.148 36.303 38.460 -0.016 0.000 0.978 82 Y HN 0.306 nan 8.280 nan 0.000 0.513 83 P HA -0.149 nan 4.420 nan 0.000 0.217 83 P C 1.503 178.829 177.300 0.044 0.000 1.150 83 P CA 1.505 64.639 63.100 0.056 0.000 0.832 83 P CB -0.057 31.640 31.700 -0.005 0.000 0.787 84 L N -1.647 119.549 121.223 -0.045 0.000 2.093 84 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 84 L C 2.402 179.285 176.870 0.022 0.000 1.085 84 L CA 1.098 55.915 54.840 -0.039 0.000 0.755 84 L CB -0.897 41.114 42.059 -0.079 0.000 0.904 84 L HN -0.021 nan 8.230 nan 0.000 0.435 85 L N -0.850 120.401 121.223 0.046 0.000 2.046 85 L HA -0.275 4.065 4.340 -0.000 0.000 0.208 85 L C 2.787 179.708 176.870 0.085 0.000 1.077 85 L CA 1.314 56.188 54.840 0.056 0.000 0.747 85 L CB -0.759 41.340 42.059 0.066 0.000 0.896 85 L HN 0.417 nan 8.230 nan 0.000 0.432 86 H N 0.543 119.640 119.070 0.045 0.000 2.357 86 H HA -0.139 4.417 4.556 -0.000 0.000 0.301 86 H C 1.929 177.277 175.328 0.034 0.000 1.082 86 H CA 1.559 57.637 56.048 0.050 0.000 1.342 86 H CB 0.311 30.103 29.762 0.050 0.000 1.389 86 H HN 0.428 nan 8.280 nan 0.000 0.511 87 E N 0.124 120.369 120.200 0.074 0.000 2.204 87 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 87 E C 1.894 178.465 176.600 -0.048 0.000 0.990 87 E CA 0.697 57.106 56.400 0.014 0.000 0.821 87 E CB 0.043 29.759 29.700 0.027 0.000 0.750 87 E HN 0.459 nan 8.360 nan 0.000 0.477 88 A N 0.258 123.051 122.820 -0.045 0.000 2.251 88 A HA 0.298 4.617 4.320 -0.000 0.000 0.209 88 A C 1.533 179.084 177.584 -0.056 0.000 1.187 88 A CA 0.631 52.636 52.037 -0.053 0.000 0.823 88 A CB -0.127 18.840 19.000 -0.055 0.000 0.846 88 A HN 0.282 nan 8.150 nan 0.000 0.486 89 G N -0.911 107.834 108.800 -0.091 0.000 2.182 89 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.248 89 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.248 89 G C 0.342 175.268 174.900 0.043 0.000 1.042 89 G CA 0.434 45.492 45.100 -0.070 0.000 0.775 89 G HN 0.557 nan 8.290 nan 0.000 0.501 90 L N 0.527 121.780 121.223 0.050 0.000 2.910 90 L HA 0.455 4.795 4.340 -0.000 0.000 0.252 90 L C 1.010 177.913 176.870 0.055 0.000 1.195 90 L CA 0.567 55.468 54.840 0.103 0.000 1.003 90 L CB 0.196 42.285 42.059 0.049 0.000 1.328 90 L HN 0.566 nan 8.230 nan 0.000 0.540 91 S N -2.981 112.746 115.700 0.046 0.000 2.587 91 S HA 0.198 4.668 4.470 -0.000 0.000 0.269 91 S C 0.620 175.229 174.600 0.015 0.000 1.154 91 S CA -0.051 58.052 58.200 -0.162 0.000 0.824 91 S CB 1.413 64.646 63.200 0.055 0.000 1.118 91 S HN 0.068 nan 8.310 nan 0.000 0.462 92 S N 0.311 115.931 115.700 -0.132 0.000 2.428 92 S HA 0.113 4.583 4.470 -0.000 0.000 0.230 92 S C 0.533 175.276 174.600 0.237 0.000 1.014 92 S CA 0.820 59.115 58.200 0.158 0.000 0.957 92 S CB -0.874 62.367 63.200 0.068 0.000 0.784 92 S HN 1.092 nan 8.310 nan 0.000 0.499 93 K N -0.844 119.649 120.400 0.155 0.000 2.575 93 K HA 0.466 4.786 4.320 -0.000 0.000 0.279 93 K C -3.208 173.291 176.600 -0.169 0.000 0.969 93 K CA -1.893 54.336 56.287 -0.097 0.000 0.868 93 K CB 0.924 33.369 32.500 -0.092 0.000 1.457 93 K HN -0.280 nan 8.250 nan 0.000 0.426 94 P HA -0.116 nan 4.420 nan 0.000 0.217 94 P C -0.552 176.718 177.300 -0.051 0.000 1.150 94 P CA 1.291 64.291 63.100 -0.167 0.000 0.832 94 P CB 0.211 31.780 31.700 -0.218 0.000 0.787 95 E N -0.910 119.223 120.200 -0.112 0.000 2.227 95 E HA 0.377 4.727 4.350 -0.000 0.000 0.268 95 E C -0.350 176.075 176.600 -0.292 0.000 0.990 95 E CA -0.434 55.879 56.400 -0.144 0.000 0.856 95 E CB 1.405 31.034 29.700 -0.118 0.000 1.159 95 E HN -0.240 nan 8.360 nan 0.000 0.401 96 S N 1.985 117.407 115.700 -0.463 0.000 2.640 96 S HA 0.547 5.017 4.470 -0.000 0.000 0.320 96 S C -1.000 173.350 174.600 -0.417 0.000 1.097 96 S CA -0.658 57.141 58.200 -0.669 0.000 1.092 96 S CB -0.071 62.228 63.200 -1.502 0.000 0.988 96 S HN 0.322 nan 8.310 nan 0.000 0.470 97 L N 6.398 127.429 121.223 -0.320 0.000 2.362 97 L HA 0.578 4.918 4.340 -0.000 0.000 0.275 97 L C -2.177 174.541 176.870 -0.253 0.000 0.998 97 L CA -2.570 52.127 54.840 -0.239 0.000 0.820 97 L CB 2.304 44.265 42.059 -0.163 0.000 1.270 97 L HN 0.482 nan 8.230 nan 0.000 0.415 98 P HA -0.009 nan 4.420 nan 0.000 0.262 98 P C 0.778 177.967 177.300 -0.185 0.000 1.182 98 P CA 0.813 63.760 63.100 -0.255 0.000 0.761 98 P CB 0.961 32.514 31.700 -0.244 0.000 0.795 99 G N 2.150 110.847 108.800 -0.171 0.000 2.179 99 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 99 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 99 G C 0.104 174.954 174.900 -0.082 0.000 0.977 99 G CA 0.455 45.490 45.100 -0.108 0.000 0.641 99 G HN 0.774 nan 8.290 nan 0.000 0.533 100 D N 0.440 120.778 120.400 -0.103 0.000 2.447 100 D HA 0.445 5.085 4.640 -0.000 0.000 0.265 100 D C 0.792 177.074 176.300 -0.030 0.000 1.250 100 D CA 0.034 53.990 54.000 -0.073 0.000 1.046 100 D CB 0.185 40.923 40.800 -0.103 0.000 1.095 100 D HN 0.233 nan 8.370 nan 0.000 0.555 101 D N -1.056 119.336 120.400 -0.014 0.000 2.491 101 D HA 0.118 4.758 4.640 -0.000 0.000 0.228 101 D C 0.363 176.684 176.300 0.035 0.000 1.183 101 D CA -0.673 53.338 54.000 0.019 0.000 0.827 101 D CB -0.704 40.106 40.800 0.017 0.000 0.989 101 D HN 0.208 nan 8.370 nan 0.000 0.494 102 L N 1.400 122.646 121.223 0.038 0.000 2.540 102 L HA 0.200 4.540 4.340 -0.000 0.000 0.276 102 L C -0.275 176.651 176.870 0.094 0.000 1.212 102 L CA 0.515 55.387 54.840 0.053 0.000 0.893 102 L CB 0.217 42.288 42.059 0.020 0.000 1.138 102 L HN -0.032 nan 8.230 nan 0.000 0.491 103 R N 6.197 126.665 120.500 -0.054 0.000 2.599 103 R HA 0.557 4.897 4.340 -0.000 0.000 0.295 103 R C -1.188 174.836 176.300 -0.461 0.000 0.963 103 R CA -0.770 55.205 56.100 -0.209 0.000 0.883 103 R CB 1.314 31.519 30.300 -0.159 0.000 1.171 103 R HN 0.671 nan 8.270 nan 0.000 0.450 104 L N 3.141 124.133 121.223 -0.386 0.000 2.317 104 L HA 0.481 4.821 4.340 -0.000 0.000 0.281 104 L C -0.764 175.927 176.870 -0.298 0.000 1.024 104 L CA -1.005 53.636 54.840 -0.331 0.000 0.810 104 L CB 0.888 42.883 42.059 -0.107 0.000 1.240 104 L HN 0.413 nan 8.230 nan 0.000 0.427 105 Y N 0.807 121.127 120.300 0.033 0.000 2.478 105 Y HA 0.456 5.006 4.550 -0.000 0.000 0.329 105 Y C 1.050 176.957 175.900 0.012 0.000 0.967 105 Y CA -0.918 57.191 58.100 0.015 0.000 1.255 105 Y CB 1.233 39.697 38.460 0.007 0.000 1.103 105 Y HN 0.846 nan 8.280 nan 0.000 0.497 106 G N 1.415 110.308 108.800 0.155 0.000 2.159 106 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.256 106 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.256 106 G C -0.510 174.433 174.900 0.073 0.000 0.977 106 G CA 0.176 45.330 45.100 0.090 0.000 0.652 106 G HN 0.521 nan 8.290 nan 0.000 0.531 107 V N -0.285 119.680 119.914 0.085 0.000 2.735 107 V HA 0.770 4.890 4.120 -0.000 0.000 0.310 107 V C -0.651 175.536 176.094 0.155 0.000 1.061 107 V CA -1.108 61.251 62.300 0.098 0.000 0.913 107 V CB 2.151 34.018 31.823 0.073 0.000 1.005 107 V HN 0.403 nan 8.190 nan 0.000 0.428 108 Y N 3.961 124.289 120.300 0.047 0.000 2.477 108 Y HA 0.792 5.342 4.550 -0.000 0.000 0.347 108 Y C -1.225 174.770 175.900 0.159 0.000 0.981 108 Y CA -0.871 57.275 58.100 0.075 0.000 1.033 108 Y CB 1.865 40.356 38.460 0.052 0.000 1.245 108 Y HN 0.538 nan 8.280 nan 0.000 0.455 109 L N 5.387 126.534 121.223 -0.127 0.000 2.365 109 L HA 0.806 5.146 4.340 -0.000 0.000 0.273 109 L C -0.195 176.716 176.870 0.070 0.000 1.000 109 L CA -0.566 54.348 54.840 0.124 0.000 0.819 109 L CB 2.071 44.270 42.059 0.233 0.000 1.284 109 L HN 0.790 nan 8.230 nan 0.000 0.418 110 T N 0.886 115.601 114.554 0.268 0.000 2.649 110 T HA 0.870 5.220 4.350 -0.000 0.000 0.305 110 T C -1.932 172.773 174.700 0.008 0.000 1.409 110 T CA 0.170 62.393 62.100 0.204 0.000 1.021 110 T CB 1.838 70.976 68.868 0.449 0.000 1.726 110 T HN 0.842 nan 8.240 nan 0.000 0.475 111 A N -0.357 122.343 122.820 -0.201 0.000 2.602 111 A HA 0.860 5.180 4.320 -0.000 0.000 0.290 111 A C 0.972 178.099 177.584 -0.762 0.000 1.114 111 A CA 0.265 51.919 52.037 -0.637 0.000 0.683 111 A CB 0.442 19.238 19.000 -0.341 0.000 1.281 111 A HN 1.378 nan 8.150 nan 0.000 0.416 112 A N -0.380 121.946 122.820 -0.823 0.000 1.902 112 A HA 0.354 4.674 4.320 -0.000 0.000 0.217 112 A C 0.819 178.395 177.584 -0.012 0.000 1.181 112 A CA 2.109 53.998 52.037 -0.246 0.000 0.623 112 A CB -0.442 18.520 19.000 -0.062 0.000 0.818 112 A HN 1.241 nan 8.150 nan 0.000 0.443 113 V N -0.972 118.908 119.914 -0.056 0.000 2.680 113 V HA 0.375 4.494 4.120 -0.000 0.000 0.309 113 V C 0.521 176.611 176.094 -0.006 0.000 1.052 113 V CA -0.693 61.615 62.300 0.014 0.000 0.908 113 V CB 1.735 33.559 31.823 0.001 0.000 1.001 113 V HN 0.474 nan 8.190 nan 0.000 0.431 114 R N 1.198 121.718 120.500 0.033 0.000 2.472 114 R HA 0.377 4.717 4.340 -0.000 0.000 0.279 114 R C -0.482 175.823 176.300 0.009 0.000 0.953 114 R CA -0.008 56.095 56.100 0.006 0.000 1.088 114 R CB 0.570 30.869 30.300 -0.002 0.000 1.197 114 R HN 0.577 nan 8.270 nan 0.000 0.536 115 C N 1.086 120.401 119.300 0.024 0.000 2.498 115 C HA 0.598 5.058 4.460 -0.000 0.000 0.316 115 C C 0.538 175.565 174.990 0.062 0.000 1.209 115 C CA -1.393 57.649 59.018 0.040 0.000 1.518 115 C CB 1.446 29.211 27.740 0.041 0.000 2.147 115 C HN 0.502 nan 8.230 nan 0.000 0.483 116 A N 5.712 128.589 122.820 0.095 0.000 2.561 116 A HA 0.398 4.718 4.320 -0.000 0.000 0.251 116 A C -2.222 175.519 177.584 0.261 0.000 1.062 116 A CA 0.152 52.289 52.037 0.166 0.000 0.761 116 A CB -0.409 18.701 19.000 0.183 0.000 0.986 116 A HN 0.668 nan 8.150 nan 0.000 0.510 117 P HA 0.444 nan 4.420 nan 0.000 0.296 117 P C -3.013 174.056 177.300 -0.385 0.000 1.310 117 P CA -2.438 60.607 63.100 -0.092 0.000 0.900 117 P CB 1.351 32.998 31.700 -0.089 0.000 1.111 118 P HA -0.018 nan 4.420 nan 0.000 0.265 118 P C 0.267 177.266 177.300 -0.501 0.000 1.193 118 P CA 0.678 63.050 63.100 -1.214 0.000 0.765 118 P CB -0.013 30.957 31.700 -1.216 0.000 0.823 119 K N 2.004 122.217 120.400 -0.313 0.000 3.193 119 K HA -0.260 4.060 4.320 -0.000 0.000 0.294 119 K C -0.055 176.482 176.600 -0.105 0.000 1.185 119 K CA 0.715 56.915 56.287 -0.145 0.000 0.866 119 K CB -2.401 30.005 32.500 -0.156 0.000 1.227 119 K HN 0.651 nan 8.250 nan 0.000 0.467 120 N N -0.672 117.971 118.700 -0.096 0.000 2.725 120 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 120 N C -0.272 175.174 175.510 -0.107 0.000 1.103 120 N CA 1.679 54.681 53.050 -0.080 0.000 0.707 120 N CB -0.583 37.866 38.487 -0.064 0.000 1.043 120 N HN 0.471 nan 8.380 nan 0.000 0.553 121 K N 0.913 121.237 120.400 -0.127 0.000 2.626 121 K HA 0.342 4.662 4.320 -0.000 0.000 0.223 121 K C -2.635 173.898 176.600 -0.111 0.000 0.992 121 K CA -1.550 54.669 56.287 -0.113 0.000 1.024 121 K CB 1.478 33.912 32.500 -0.110 0.000 1.225 121 K HN -0.102 nan 8.250 nan 0.000 0.498 122 P HA 0.137 nan 4.420 nan 0.000 0.276 122 P C -0.440 176.829 177.300 -0.052 0.000 1.244 122 P CA -0.347 62.715 63.100 -0.064 0.000 0.801 122 P CB 0.926 32.604 31.700 -0.038 0.000 1.006 123 T N -1.503 113.026 114.554 -0.042 0.000 2.849 123 T HA 0.252 4.602 4.350 -0.000 0.000 0.284 123 T C -1.827 172.864 174.700 -0.014 0.000 1.004 123 T CA -1.680 60.400 62.100 -0.032 0.000 1.021 123 T CB 0.047 68.896 68.868 -0.031 0.000 1.013 123 T HN 0.145 nan 8.240 nan 0.000 0.527 124 P HA -0.088 nan 4.420 nan 0.000 0.218 124 P C 1.411 178.715 177.300 0.007 0.000 1.148 124 P CA 1.023 64.124 63.100 0.001 0.000 0.822 124 P CB 0.103 31.803 31.700 -0.001 0.000 0.784 125 E N 0.082 120.284 120.200 0.003 0.000 2.107 125 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 125 E C 1.665 178.276 176.600 0.018 0.000 0.982 125 E CA 0.959 57.364 56.400 0.008 0.000 0.809 125 E CB -0.179 29.523 29.700 0.003 0.000 0.756 125 E HN 0.288 nan 8.360 nan 0.000 0.459 126 E N 0.370 120.579 120.200 0.016 0.000 2.150 126 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 126 E C 2.222 178.850 176.600 0.047 0.000 0.985 126 E CA 0.707 57.125 56.400 0.031 0.000 0.814 126 E CB 0.021 29.731 29.700 0.016 0.000 0.752 126 E HN 0.314 nan 8.360 nan 0.000 0.466 127 L N 0.592 121.838 121.223 0.037 0.000 2.056 127 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 127 L C 2.555 179.462 176.870 0.062 0.000 1.078 127 L CA 1.120 55.992 54.840 0.053 0.000 0.749 127 L CB -0.228 41.856 42.059 0.042 0.000 0.901 127 L HN 0.044 nan 8.230 nan 0.000 0.433 128 R N -0.339 120.186 120.500 0.042 0.000 2.096 128 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 128 R C 2.372 178.689 176.300 0.030 0.000 1.127 128 R CA 1.255 57.374 56.100 0.031 0.000 0.968 128 R CB -0.432 29.878 30.300 0.016 0.000 0.861 128 R HN 0.362 nan 8.270 nan 0.000 0.440 129 A N 0.405 123.249 122.820 0.040 0.000 1.855 129 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 129 A C 2.302 179.931 177.584 0.075 0.000 1.191 129 A CA 1.333 53.395 52.037 0.042 0.000 0.613 129 A CB -0.973 18.064 19.000 0.062 0.000 0.829 129 A HN 0.475 nan 8.150 nan 0.000 0.442 130 C N -0.554 118.837 119.300 0.151 0.000 2.456 130 C HA 0.259 4.719 4.460 -0.000 0.000 0.279 130 C C 3.053 178.183 174.990 0.234 0.000 1.427 130 C CA 0.372 59.558 59.018 0.281 0.000 1.778 130 C CB -1.542 26.353 27.740 0.259 0.000 1.842 130 C HN 0.643 nan 8.230 nan 0.000 0.531 131 A N 1.514 124.413 122.820 0.133 0.000 2.076 131 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 131 A C 2.249 179.868 177.584 0.059 0.000 1.160 131 A CA 1.682 53.786 52.037 0.111 0.000 0.653 131 A CB -0.577 18.465 19.000 0.070 0.000 0.801 131 A HN 0.839 nan 8.150 nan 0.000 0.455 132 R N -1.747 118.734 120.500 -0.032 0.000 2.115 132 R HA -0.140 4.200 4.340 -0.000 0.000 0.230 132 R C 1.814 178.028 176.300 -0.143 0.000 1.111 132 R CA 1.413 57.412 56.100 -0.167 0.000 0.976 132 R CB -0.611 29.477 30.300 -0.352 0.000 0.870 132 R HN 0.626 nan 8.270 nan 0.000 0.445 133 W N 1.447 122.822 121.300 0.125 0.000 2.476 133 W HA 0.062 4.722 4.660 -0.000 0.000 0.281 133 W C 2.141 178.744 176.519 0.140 0.000 1.230 133 W CA 0.963 58.427 57.345 0.198 0.000 1.287 133 W CB 0.003 29.623 29.460 0.267 0.000 1.108 133 W HN 0.035 nan 8.180 nan 0.000 0.567 134 T N 0.265 115.005 114.554 0.310 0.000 2.833 134 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 134 T C 1.506 176.192 174.700 -0.023 0.000 1.054 134 T CA 1.334 63.535 62.100 0.168 0.000 1.135 134 T CB -0.159 68.793 68.868 0.142 0.000 0.869 134 T HN 0.027 nan 8.240 nan 0.000 0.466 135 E N 0.807 121.011 120.200 0.006 0.000 2.072 135 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 135 E C 2.504 179.085 176.600 -0.030 0.000 0.985 135 E CA 0.671 57.067 56.400 -0.007 0.000 0.801 135 E CB -0.668 29.034 29.700 0.004 0.000 0.750 135 E HN 0.325 nan 8.360 nan 0.000 0.452 136 V N 1.296 121.205 119.914 -0.007 0.000 2.307 136 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 136 V C 2.472 178.404 176.094 -0.269 0.000 1.045 136 V CA 1.995 64.261 62.300 -0.057 0.000 1.024 136 V CB -0.442 31.451 31.823 0.115 0.000 0.651 136 V HN 0.258 nan 8.190 nan 0.000 0.449 137 E N 0.144 120.129 120.200 -0.358 0.000 2.031 137 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 137 E C 2.201 178.624 176.600 -0.295 0.000 0.994 137 E CA 1.338 57.419 56.400 -0.531 0.000 0.800 137 E CB -0.131 29.433 29.700 -0.227 0.000 0.752 137 E HN 0.523 nan 8.360 nan 0.000 0.447 138 L N -0.059 121.059 121.223 -0.175 0.000 2.201 138 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 138 L C 2.486 179.301 176.870 -0.092 0.000 1.105 138 L CA 0.880 55.641 54.840 -0.132 0.000 0.775 138 L CB -0.563 41.379 42.059 -0.195 0.000 0.913 138 L HN 0.307 nan 8.230 nan 0.000 0.440 139 G N 0.151 108.890 108.800 -0.102 0.000 2.471 139 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 139 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 139 G C 1.475 176.322 174.900 -0.088 0.000 1.125 139 G CA 0.203 45.265 45.100 -0.063 0.000 0.775 139 G HN 0.308 nan 8.290 nan 0.000 0.548 140 L N 0.016 121.142 121.223 -0.161 0.000 2.611 140 L HA 0.373 4.713 4.340 -0.000 0.000 0.229 140 L C 0.303 177.064 176.870 -0.181 0.000 1.137 140 L CA -0.007 54.736 54.840 -0.162 0.000 0.901 140 L CB 0.252 42.184 42.059 -0.213 0.000 1.098 140 L HN 0.078 nan 8.230 nan 0.000 0.456 141 L N 1.628 122.744 121.223 -0.178 0.000 2.581 141 L HA 0.251 4.591 4.340 -0.000 0.000 0.241 141 L C -1.200 175.624 176.870 -0.076 0.000 1.265 141 L CA -0.993 53.738 54.840 -0.182 0.000 0.954 141 L CB 0.754 42.648 42.059 -0.276 0.000 1.269 141 L HN -0.104 nan 8.230 nan 0.000 0.475 142 P HA -0.156 nan 4.420 nan 0.000 0.220 142 P C 0.600 177.899 177.300 -0.003 0.000 1.148 142 P CA 1.247 64.341 63.100 -0.010 0.000 0.803 142 P CB 0.509 32.202 31.700 -0.013 0.000 0.782 143 E N -0.194 119.992 120.200 -0.024 0.000 2.479 143 E HA 0.086 4.436 4.350 -0.000 0.000 0.193 143 E C 0.580 177.157 176.600 -0.038 0.000 1.049 143 E CA -0.190 56.198 56.400 -0.020 0.000 0.870 143 E CB -0.141 29.548 29.700 -0.018 0.000 0.944 143 E HN 0.151 nan 8.360 nan 0.000 0.492 144 V N 2.344 122.214 119.914 -0.075 0.000 2.540 144 V HA -0.044 4.076 4.120 -0.000 0.000 0.297 144 V C 1.463 177.479 176.094 -0.129 0.000 1.024 144 V CA 0.695 62.883 62.300 -0.186 0.000 1.105 144 V CB 0.525 32.085 31.823 -0.438 0.000 0.938 144 V HN 0.137 nan 8.190 nan 0.000 0.482 145 R N 2.917 123.349 120.500 -0.113 0.000 2.287 145 R HA 0.303 4.643 4.340 -0.000 0.000 0.197 145 R C -0.523 175.798 176.300 0.035 0.000 0.900 145 R CA 0.112 56.208 56.100 -0.006 0.000 1.052 145 R CB 0.968 31.284 30.300 0.027 0.000 1.117 145 R HN 0.530 nan 8.270 nan 0.000 0.568 146 V N 1.690 121.568 119.914 -0.060 0.000 2.483 146 V HA 0.314 4.433 4.120 -0.000 0.000 0.297 146 V C -1.370 174.674 176.094 -0.083 0.000 1.027 146 V CA -0.867 61.458 62.300 0.042 0.000 0.855 146 V CB 1.391 33.249 31.823 0.059 0.000 0.995 146 V HN 0.061 nan 8.190 nan 0.000 0.424 147 Y N 3.410 123.791 120.300 0.135 0.000 2.353 147 Y HA 0.568 5.118 4.550 -0.000 0.000 0.340 147 Y C 0.144 176.151 175.900 0.179 0.000 0.972 147 Y CA -0.835 57.366 58.100 0.169 0.000 1.157 147 Y CB 1.792 40.386 38.460 0.224 0.000 1.157 147 Y HN 0.378 nan 8.280 nan 0.000 0.495 148 V N 3.878 123.972 119.914 0.301 0.000 2.328 148 V HA 0.595 4.715 4.120 -0.000 0.000 0.278 148 V C 0.152 176.475 176.094 0.382 0.000 1.021 148 V CA -1.061 61.406 62.300 0.278 0.000 0.838 148 V CB 0.904 32.843 31.823 0.193 0.000 0.999 148 V HN 0.878 nan 8.190 nan 0.000 0.447 149 A N 6.514 129.569 122.820 0.392 0.000 2.354 149 A HA 0.667 4.987 4.320 -0.000 0.000 0.281 149 A C -0.178 177.685 177.584 0.465 0.000 1.174 149 A CA -0.320 51.998 52.037 0.469 0.000 0.828 149 A CB 0.037 19.309 19.000 0.454 0.000 1.099 149 A HN 0.858 nan 8.150 nan 0.000 0.516 150 L N 3.775 125.284 121.223 0.475 0.000 2.315 150 L HA 0.544 4.884 4.340 -0.000 0.000 0.278 150 L C 0.906 178.090 176.870 0.523 0.000 1.088 150 L CA 0.348 55.473 54.840 0.476 0.000 0.899 150 L CB -0.320 41.971 42.059 0.387 0.000 1.277 150 L HN 1.157 nan 8.230 nan 0.000 0.431 151 G N 1.773 110.887 108.800 0.522 0.000 2.663 151 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.686 151 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.686 151 G C 0.124 174.874 174.900 -0.250 0.000 1.288 151 G CA -0.080 45.158 45.100 0.230 0.000 0.836 151 G HN 0.650 nan 8.290 nan 0.000 0.584 152 R N 0.058 119.977 120.500 -0.968 0.000 2.083 152 R HA -0.033 4.307 4.340 -0.000 0.000 0.237 152 R C 2.660 178.812 176.300 -0.247 0.000 1.137 152 R CA 2.552 58.092 56.100 -0.933 0.000 0.951 152 R CB -0.370 29.474 30.300 -0.760 0.000 0.851 152 R HN 0.605 nan 8.270 nan 0.000 0.434 153 I N 0.978 121.457 120.570 -0.152 0.000 2.226 153 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 153 I C 2.346 178.508 176.117 0.075 0.000 1.100 153 I CA 1.637 62.916 61.300 -0.035 0.000 1.374 153 I CB -1.663 36.303 38.000 -0.057 0.000 1.057 153 I HN 0.375 nan 8.210 nan 0.000 0.413 154 A N 0.728 123.625 122.820 0.128 0.000 1.902 154 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 154 A C 2.334 180.152 177.584 0.390 0.000 1.181 154 A CA 1.502 53.729 52.037 0.317 0.000 0.623 154 A CB -0.902 18.320 19.000 0.371 0.000 0.818 154 A HN 0.375 nan 8.150 nan 0.000 0.443 155 L N 0.166 121.576 121.223 0.311 0.000 1.994 155 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 155 L C 2.167 179.182 176.870 0.242 0.000 1.071 155 L CA 2.536 57.574 54.840 0.330 0.000 0.745 155 L CB -0.818 41.497 42.059 0.428 0.000 0.892 155 L HN 0.527 nan 8.230 nan 0.000 0.431 156 E N -0.513 119.793 120.200 0.177 0.000 2.160 156 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 156 E C 2.125 178.803 176.600 0.129 0.000 0.991 156 E CA 1.121 57.597 56.400 0.128 0.000 0.810 156 E CB -0.294 29.457 29.700 0.084 0.000 0.742 156 E HN 0.683 nan 8.360 nan 0.000 0.466 157 A N 0.909 123.837 122.820 0.179 0.000 1.898 157 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 157 A C 2.145 179.815 177.584 0.143 0.000 1.181 157 A CA 0.934 53.093 52.037 0.202 0.000 0.620 157 A CB -0.483 18.732 19.000 0.358 0.000 0.819 157 A HN 0.134 nan 8.150 nan 0.000 0.442 158 L N -0.610 120.698 121.223 0.142 0.000 2.093 158 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 158 L C 2.514 179.462 176.870 0.130 0.000 1.085 158 L CA 0.714 55.576 54.840 0.036 0.000 0.755 158 L CB -0.491 41.644 42.059 0.127 0.000 0.904 158 L HN 0.372 nan 8.230 nan 0.000 0.435 159 L N -0.322 120.977 121.223 0.127 0.000 2.017 159 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 159 L C 2.914 179.795 176.870 0.018 0.000 1.073 159 L CA 1.275 56.146 54.840 0.053 0.000 0.745 159 L CB -0.747 41.314 42.059 0.004 0.000 0.894 159 L HN 0.252 nan 8.230 nan 0.000 0.432 160 A N -0.476 122.359 122.820 0.024 0.000 1.908 160 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 160 A C 2.113 179.671 177.584 -0.044 0.000 1.181 160 A CA 2.066 54.103 52.037 -0.000 0.000 0.627 160 A CB -0.895 18.120 19.000 0.025 0.000 0.818 160 A HN 0.557 nan 8.150 nan 0.000 0.445 161 H N -1.273 117.683 119.070 -0.189 0.000 2.319 161 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 161 H C 1.087 176.159 175.328 -0.427 0.000 1.092 161 H CA 2.118 57.940 56.048 -0.375 0.000 1.302 161 H CB -0.384 28.997 29.762 -0.634 0.000 1.373 161 H HN 0.431 nan 8.280 nan 0.000 0.497 162 F N 0.089 119.857 119.950 -0.302 0.000 2.773 162 F HA 0.254 4.781 4.527 -0.000 0.000 0.304 162 F C 1.790 177.444 175.800 -0.244 0.000 1.129 162 F CA 0.568 58.358 58.000 -0.350 0.000 1.378 162 F CB -0.139 38.695 39.000 -0.277 0.000 1.095 162 F HN 0.408 nan 8.300 nan 0.000 0.565 163 G N 1.523 110.282 108.800 -0.068 0.000 2.323 163 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.292 163 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.292 163 G C -0.052 174.815 174.900 -0.055 0.000 1.040 163 G CA -0.010 45.055 45.100 -0.059 0.000 0.942 163 G HN 0.332 nan 8.290 nan 0.000 0.506 164 L N -0.523 120.647 121.223 -0.088 0.000 2.334 164 L HA 0.649 4.989 4.340 -0.000 0.000 0.272 164 L C 0.779 177.575 176.870 -0.123 0.000 1.020 164 L CA -1.344 53.382 54.840 -0.190 0.000 0.812 164 L CB 1.169 42.918 42.059 -0.516 0.000 1.264 164 L HN 0.011 nan 8.230 nan 0.000 0.439 165 R N 1.488 121.973 120.500 -0.024 0.000 2.308 165 R HA 0.196 4.536 4.340 -0.000 0.000 0.305 165 R C 0.670 177.054 176.300 0.140 0.000 1.053 165 R CA -0.363 55.775 56.100 0.063 0.000 0.957 165 R CB 1.162 31.510 30.300 0.079 0.000 1.022 165 R HN 0.573 nan 8.270 nan 0.000 0.461 166 K N 0.844 121.291 120.400 0.078 0.000 2.063 166 K HA -0.173 4.146 4.320 -0.000 0.000 0.208 166 K C 1.916 178.567 176.600 0.085 0.000 1.048 166 K CA 2.067 58.407 56.287 0.089 0.000 0.928 166 K CB -0.020 32.522 32.500 0.069 0.000 0.713 166 K HN 0.636 nan 8.250 nan 0.000 0.442 167 S N 1.102 116.836 115.700 0.056 0.000 2.383 167 S HA -0.167 4.302 4.470 -0.000 0.000 0.229 167 S C 2.168 176.750 174.600 -0.030 0.000 1.030 167 S CA 1.221 59.434 58.200 0.021 0.000 1.002 167 S CB -0.287 62.920 63.200 0.013 0.000 0.829 167 S HN 0.320 nan 8.310 nan 0.000 0.467 168 A N 0.545 123.329 122.820 -0.059 0.000 2.178 168 A HA 0.258 4.578 4.320 -0.000 0.000 0.211 168 A C 0.275 177.414 177.584 -0.742 0.000 1.157 168 A CA 0.173 52.015 52.037 -0.325 0.000 0.780 168 A CB -0.273 18.512 19.000 -0.359 0.000 0.828 168 A HN 0.713 nan 8.150 nan 0.000 0.476 169 H N 0.017 118.910 119.070 -0.295 0.000 2.448 169 H HA 0.313 4.869 4.556 -0.000 0.000 0.237 169 H C -2.839 172.414 175.328 -0.125 0.000 1.391 169 H CA -2.098 53.604 56.048 -0.577 0.000 1.477 169 H CB 0.231 29.557 29.762 -0.726 0.000 1.520 169 H HN 0.243 nan 8.280 nan 0.000 0.502 170 P HA -0.005 nan 4.420 nan 0.000 0.272 170 P C -0.251 177.234 177.300 0.309 0.000 1.230 170 P CA -0.405 62.813 63.100 0.197 0.000 0.788 170 P CB 1.198 32.979 31.700 0.135 0.000 0.949 171 F N 3.591 123.646 119.950 0.174 0.000 2.421 171 F HA 0.384 4.911 4.527 -0.000 0.000 0.358 171 F C 0.501 176.386 175.800 0.142 0.000 1.115 171 F CA -0.322 57.786 58.000 0.180 0.000 1.160 171 F CB 0.541 39.645 39.000 0.174 0.000 1.123 171 F HN 0.329 nan 8.300 nan 0.000 0.508 172 R N 3.942 124.013 120.500 -0.715 0.000 2.566 172 R HA 0.279 4.619 4.340 -0.000 0.000 0.271 172 R C -1.737 174.111 176.300 -0.754 0.000 1.071 172 R CA -1.063 54.657 56.100 -0.632 0.000 0.915 172 R CB 0.561 30.718 30.300 -0.238 0.000 1.228 172 R HN 0.736 nan 8.270 nan 0.000 0.449 173 H N 1.418 119.951 119.070 -0.895 0.000 3.034 173 H HA 0.241 4.797 4.556 -0.000 0.000 0.324 173 H C 1.404 176.470 175.328 -0.438 0.000 1.015 173 H CA 2.644 58.204 56.048 -0.812 0.000 1.429 173 H CB 0.759 29.779 29.762 -1.237 0.000 1.429 173 H HN 0.972 nan 8.280 nan 0.000 0.585 174 G N 2.430 110.739 108.800 -0.818 0.000 2.217 174 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 174 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 174 G C 0.506 175.198 174.900 -0.346 0.000 0.990 174 G CA 0.082 44.888 45.100 -0.490 0.000 0.627 174 G HN 1.029 nan 8.290 nan 0.000 0.522 175 A N 0.750 123.313 122.820 -0.428 0.000 2.531 175 A HA 0.552 4.872 4.320 -0.000 0.000 0.236 175 A C 0.290 177.513 177.584 -0.602 0.000 1.062 175 A CA 1.185 52.870 52.037 -0.585 0.000 0.760 175 A CB -0.165 18.507 19.000 -0.547 0.000 0.995 175 A HN 1.949 nan 8.150 nan 0.000 0.501 176 H N -0.801 117.862 119.070 -0.678 0.000 2.840 176 H HA 0.685 5.241 4.556 -0.000 0.000 0.340 176 H C -1.883 173.139 175.328 -0.511 0.000 1.004 176 H CA -0.883 54.881 56.048 -0.473 0.000 1.288 176 H CB 0.257 29.863 29.762 -0.260 0.000 1.607 176 H HN 0.441 nan 8.280 nan 0.000 0.522 177 Y N 2.293 122.687 120.300 0.156 0.000 2.485 177 Y HA 0.474 5.024 4.550 -0.000 0.000 0.345 177 Y C -2.485 173.500 175.900 0.142 0.000 0.998 177 Y CA -2.999 55.187 58.100 0.143 0.000 1.059 177 Y CB 2.111 40.686 38.460 0.190 0.000 1.234 177 Y HN 0.576 nan 8.280 nan 0.000 0.461 178 P HA 0.377 nan 4.420 nan 0.000 0.278 178 P C -1.041 176.257 177.300 -0.005 0.000 1.238 178 P CA -0.104 63.071 63.100 0.125 0.000 0.794 178 P CB 1.695 33.459 31.700 0.107 0.000 0.955 179 L N 2.782 123.922 121.223 -0.139 0.000 2.333 179 L HA 0.507 4.847 4.340 -0.000 0.000 0.263 179 L C -2.361 174.393 176.870 -0.192 0.000 1.014 179 L CA -2.842 51.844 54.840 -0.257 0.000 0.820 179 L CB 2.063 43.840 42.059 -0.471 0.000 1.352 179 L HN 0.153 nan 8.230 nan 0.000 0.421 180 P HA 0.081 nan 4.420 nan 0.000 0.265 180 P C 0.455 177.704 177.300 -0.085 0.000 1.187 180 P CA 0.680 63.723 63.100 -0.095 0.000 0.766 180 P CB 0.489 32.148 31.700 -0.067 0.000 0.820 181 G N 2.336 111.097 108.800 -0.064 0.000 2.160 181 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.244 181 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.244 181 G C 0.802 175.653 174.900 -0.083 0.000 1.022 181 G CA 0.358 45.426 45.100 -0.053 0.000 0.741 181 G HN 1.046 nan 8.290 nan 0.000 0.508 182 G N -1.444 107.285 108.800 -0.119 0.000 2.168 182 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 182 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 182 G C 0.584 175.250 174.900 -0.390 0.000 0.997 182 G CA 1.361 46.353 45.100 -0.180 0.000 0.708 182 G HN 1.000 nan 8.290 nan 0.000 0.520 183 R N -0.527 119.756 120.500 -0.361 0.000 2.541 183 R HA 0.702 5.042 4.340 -0.000 0.000 0.263 183 R C 0.010 175.923 176.300 -0.645 0.000 1.112 183 R CA -0.549 55.316 56.100 -0.392 0.000 1.170 183 R CB 0.584 30.834 30.300 -0.085 0.000 1.167 183 R HN 0.456 nan 8.270 nan 0.000 0.582 184 H N 0.105 119.209 119.070 0.058 0.000 2.851 184 H HA 0.306 4.862 4.556 -0.000 0.000 0.372 184 H C -1.335 174.059 175.328 0.110 0.000 1.158 184 H CA -0.865 55.216 56.048 0.054 0.000 1.159 184 H CB 2.036 31.819 29.762 0.034 0.000 1.757 184 H HN 0.154 nan 8.280 nan 0.000 0.546 185 L N 3.132 124.487 121.223 0.220 0.000 2.343 185 L HA 0.413 4.753 4.340 -0.000 0.000 0.278 185 L C -1.474 175.510 176.870 0.190 0.000 0.996 185 L CA -0.301 54.672 54.840 0.221 0.000 0.831 185 L CB 0.652 42.821 42.059 0.183 0.000 1.232 185 L HN 0.436 nan 8.230 nan 0.000 0.413 186 L N 4.792 126.116 121.223 0.168 0.000 2.334 186 L HA 0.899 5.239 4.340 -0.000 0.000 0.276 186 L C -0.062 176.866 176.870 0.098 0.000 1.014 186 L CA -0.752 54.125 54.840 0.062 0.000 0.815 186 L CB 1.870 43.941 42.059 0.019 0.000 1.268 186 L HN 0.761 nan 8.230 nan 0.000 0.428 187 A N 1.931 124.747 122.820 -0.006 0.000 2.337 187 A HA 0.794 5.114 4.320 -0.000 0.000 0.329 187 A C -0.577 176.955 177.584 -0.087 0.000 1.146 187 A CA -0.407 51.669 52.037 0.065 0.000 0.800 187 A CB 1.828 20.849 19.000 0.035 0.000 1.220 187 A HN 0.579 nan 8.150 nan 0.000 0.472 188 S N 0.560 116.348 115.700 0.147 0.000 2.588 188 S HA 0.664 5.134 4.470 -0.000 0.000 0.275 188 S C -1.269 173.659 174.600 0.548 0.000 1.130 188 S CA -0.485 57.838 58.200 0.204 0.000 0.855 188 S CB 0.497 63.900 63.200 0.338 0.000 1.116 188 S HN 0.468 nan 8.310 nan 0.000 0.472 189 Y N 2.907 123.620 120.300 0.689 0.000 2.457 189 Y HA 0.194 4.743 4.550 -0.000 0.000 0.341 189 Y C 1.398 177.529 175.900 0.385 0.000 1.240 189 Y CA 0.016 58.427 58.100 0.519 0.000 1.437 189 Y CB 0.204 38.817 38.460 0.255 0.000 1.328 189 Y HN 0.652 nan 8.280 nan 0.000 0.588 190 H N 1.880 121.185 119.070 0.392 0.000 2.757 190 H HA 0.090 4.646 4.556 -0.000 0.000 0.370 190 H C 0.853 176.194 175.328 0.021 0.000 1.172 190 H CA 0.338 56.505 56.048 0.197 0.000 1.426 190 H CB 1.336 31.178 29.762 0.135 0.000 1.438 190 H HN 0.586 nan 8.280 nan 0.000 0.612 191 V N 1.846 121.379 119.914 -0.634 0.000 3.630 191 V HA 0.023 4.143 4.120 -0.000 0.000 0.273 191 V C 1.201 177.078 176.094 -0.363 0.000 1.248 191 V CA 0.273 62.210 62.300 -0.605 0.000 1.170 191 V CB -0.870 30.534 31.823 -0.697 0.000 0.899 191 V HN 0.527 nan 8.190 nan 0.000 0.457 192 S N 0.888 116.605 115.700 0.029 0.000 2.558 192 S HA 0.021 4.491 4.470 -0.000 0.000 0.287 192 S C 1.457 176.020 174.600 -0.063 0.000 1.321 192 S CA 0.357 58.642 58.200 0.141 0.000 1.048 192 S CB 0.524 63.877 63.200 0.255 0.000 0.844 192 S HN 0.714 nan 8.310 nan 0.000 0.512 193 R N 2.433 122.918 120.500 -0.025 0.000 2.127 193 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 193 R C 2.106 178.368 176.300 -0.063 0.000 1.134 193 R CA 2.001 58.068 56.100 -0.054 0.000 0.975 193 R CB -0.297 30.007 30.300 0.007 0.000 0.865 193 R HN 0.815 nan 8.270 nan 0.000 0.447 194 Q N -0.515 119.265 119.800 -0.035 0.000 2.291 194 Q HA -0.130 4.210 4.340 -0.000 0.000 0.206 194 Q C 1.168 177.120 176.000 -0.080 0.000 0.976 194 Q CA 1.570 57.348 55.803 -0.042 0.000 0.875 194 Q CB 0.016 28.738 28.738 -0.025 0.000 0.927 194 Q HN 0.597 nan 8.270 nan 0.000 0.450 195 N N -1.012 117.621 118.700 -0.112 0.000 2.499 195 N HA -0.066 4.674 4.740 -0.000 0.000 0.182 195 N C 1.817 177.199 175.510 -0.213 0.000 1.034 195 N CA 1.146 54.098 53.050 -0.164 0.000 0.882 195 N CB 0.334 38.736 38.487 -0.141 0.000 1.125 195 N HN 0.176 nan 8.380 nan 0.000 0.436 196 T N -1.241 113.128 114.554 -0.309 0.000 2.896 196 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 196 T C 1.816 176.420 174.700 -0.161 0.000 1.050 196 T CA 0.806 62.681 62.100 -0.375 0.000 1.140 196 T CB -0.073 68.296 68.868 -0.831 0.000 0.877 196 T HN 0.070 nan 8.240 nan 0.000 0.457 197 Q N 1.252 120.982 119.800 -0.116 0.000 2.331 197 Q HA -0.014 4.326 4.340 -0.000 0.000 0.203 197 Q C 2.026 178.001 176.000 -0.041 0.000 0.944 197 Q CA 1.376 57.150 55.803 -0.049 0.000 0.892 197 Q CB -0.099 28.620 28.738 -0.031 0.000 0.983 197 Q HN 0.797 nan 8.270 nan 0.000 0.482 198 T N -4.584 109.932 114.554 -0.062 0.000 3.081 198 T HA 0.274 4.624 4.350 -0.000 0.000 0.255 198 T C 1.306 175.974 174.700 -0.052 0.000 1.113 198 T CA 0.498 62.566 62.100 -0.053 0.000 1.082 198 T CB 0.601 69.430 68.868 -0.066 0.000 0.939 198 T HN 0.405 nan 8.240 nan 0.000 0.506 199 G N 1.671 110.437 108.800 -0.057 0.000 2.175 199 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 199 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 199 G C 0.876 175.740 174.900 -0.060 0.000 0.982 199 G CA 0.347 45.424 45.100 -0.038 0.000 0.641 199 G HN 0.549 nan 8.290 nan 0.000 0.527 200 R N -0.765 119.662 120.500 -0.122 0.000 2.115 200 R HA 0.255 4.595 4.340 -0.000 0.000 0.226 200 R C 0.630 176.846 176.300 -0.139 0.000 1.100 200 R CA 1.280 57.258 56.100 -0.202 0.000 0.980 200 R CB -0.069 29.997 30.300 -0.388 0.000 0.875 200 R HN 0.511 nan 8.270 nan 0.000 0.445 201 L N 1.115 122.280 121.223 -0.097 0.000 2.404 201 L HA 0.297 4.637 4.340 -0.000 0.000 0.272 201 L C -0.609 176.278 176.870 0.028 0.000 0.980 201 L CA -0.358 54.484 54.840 0.004 0.000 0.836 201 L CB 1.799 43.856 42.059 -0.004 0.000 1.238 201 L HN 0.072 nan 8.230 nan 0.000 0.408 202 T N 0.648 115.289 114.554 0.144 0.000 2.936 202 T HA 0.471 4.821 4.350 -0.000 0.000 0.282 202 T C 1.177 176.129 174.700 0.420 0.000 1.003 202 T CA -0.614 61.622 62.100 0.227 0.000 1.005 202 T CB 1.301 70.257 68.868 0.147 0.000 1.097 202 T HN 0.651 nan 8.240 nan 0.000 0.532 203 R N 0.134 120.867 120.500 0.389 0.000 2.091 203 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 203 R C 2.432 178.827 176.300 0.160 0.000 1.136 203 R CA 1.861 58.079 56.100 0.198 0.000 0.959 203 R CB -0.342 29.978 30.300 0.032 0.000 0.856 203 R HN 0.902 nan 8.270 nan 0.000 0.437 204 E N 0.781 121.066 120.200 0.141 0.000 2.051 204 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 204 E C 1.984 178.662 176.600 0.131 0.000 0.991 204 E CA 1.306 57.767 56.400 0.102 0.000 0.799 204 E CB 0.017 29.765 29.700 0.081 0.000 0.748 204 E HN 0.262 nan 8.360 nan 0.000 0.449 205 M N -0.359 119.352 119.600 0.185 0.000 2.117 205 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 205 M C 2.130 178.607 176.300 0.296 0.000 1.065 205 M CA 1.318 56.753 55.300 0.224 0.000 1.114 205 M CB -0.266 32.447 32.600 0.187 0.000 1.361 205 M HN 0.167 nan 8.290 nan 0.000 0.408 206 F N 0.666 120.743 119.950 0.211 0.000 2.206 206 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 206 F C 1.949 177.794 175.800 0.076 0.000 1.090 206 F CA 0.953 59.073 58.000 0.199 0.000 1.323 206 F CB -0.241 38.943 39.000 0.307 0.000 1.028 206 F HN -0.031 nan 8.300 nan 0.000 0.492 207 L N 0.764 122.013 121.223 0.043 0.000 2.083 207 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 207 L C 2.254 179.049 176.870 -0.124 0.000 1.083 207 L CA 2.131 56.924 54.840 -0.078 0.000 0.752 207 L CB -1.101 40.944 42.059 -0.022 0.000 0.899 207 L HN 0.225 nan 8.230 nan 0.000 0.433 208 E N -0.742 119.423 120.200 -0.060 0.000 2.077 208 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 208 E C 2.056 178.576 176.600 -0.133 0.000 0.989 208 E CA 1.896 58.258 56.400 -0.064 0.000 0.800 208 E CB -0.446 29.255 29.700 0.001 0.000 0.746 208 E HN 0.331 nan 8.360 nan 0.000 0.452 209 V N 0.808 120.606 119.914 -0.193 0.000 2.287 209 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 209 V C 2.508 178.414 176.094 -0.314 0.000 1.053 209 V CA 1.887 64.023 62.300 -0.273 0.000 1.027 209 V CB -0.544 31.066 31.823 -0.355 0.000 0.646 209 V HN 0.326 nan 8.190 nan 0.000 0.447 210 L N -1.184 119.783 121.223 -0.426 0.000 2.046 210 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 210 L C 2.640 179.401 176.870 -0.181 0.000 1.077 210 L CA 1.318 55.969 54.840 -0.314 0.000 0.747 210 L CB -0.570 41.298 42.059 -0.318 0.000 0.896 210 L HN 0.298 nan 8.230 nan 0.000 0.432 211 M N -0.490 119.017 119.600 -0.156 0.000 2.159 211 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 211 M C 2.201 178.433 176.300 -0.113 0.000 1.063 211 M CA 1.505 56.739 55.300 -0.111 0.000 1.110 211 M CB -1.035 31.511 32.600 -0.090 0.000 1.374 211 M HN 0.191 nan 8.290 nan 0.000 0.411 212 E N 0.645 120.766 120.200 -0.132 0.000 2.106 212 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 212 E C 1.931 178.447 176.600 -0.140 0.000 0.984 212 E CA 1.667 57.983 56.400 -0.140 0.000 0.806 212 E CB -0.166 29.442 29.700 -0.153 0.000 0.750 212 E HN 0.361 nan 8.360 nan 0.000 0.458 213 A N 0.801 123.544 122.820 -0.130 0.000 1.933 213 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 213 A C 2.067 179.605 177.584 -0.077 0.000 1.175 213 A CA 1.667 53.646 52.037 -0.097 0.000 0.628 213 A CB -0.401 18.548 19.000 -0.085 0.000 0.814 213 A HN 0.204 nan 8.150 nan 0.000 0.444 214 K N -0.818 119.534 120.400 -0.079 0.000 2.057 214 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 214 K C 2.390 178.954 176.600 -0.060 0.000 1.050 214 K CA 1.409 57.661 56.287 -0.058 0.000 0.935 214 K CB -0.173 32.293 32.500 -0.056 0.000 0.715 214 K HN 0.459 nan 8.250 nan 0.000 0.439 215 R N 1.228 121.679 120.500 -0.081 0.000 2.080 215 R HA -0.100 4.240 4.340 -0.000 0.000 0.236 215 R C 2.177 178.420 176.300 -0.094 0.000 1.137 215 R CA 1.316 57.364 56.100 -0.087 0.000 0.943 215 R CB -0.257 29.980 30.300 -0.106 0.000 0.846 215 R HN 0.131 nan 8.270 nan 0.000 0.431 216 L N 0.025 121.166 121.223 -0.137 0.000 2.275 216 L HA -0.050 4.290 4.340 -0.000 0.000 0.215 216 L C 2.165 179.031 176.870 -0.006 0.000 1.119 216 L CA 0.868 55.603 54.840 -0.175 0.000 0.790 216 L CB -0.246 41.582 42.059 -0.386 0.000 0.919 216 L HN 0.324 nan 8.230 nan 0.000 0.443 217 A N -0.629 122.187 122.820 -0.006 0.000 2.275 217 A HA 0.352 4.672 4.320 -0.000 0.000 0.212 217 A C 1.720 179.310 177.584 0.009 0.000 1.201 217 A CA 0.615 52.665 52.037 0.022 0.000 0.843 217 A CB -0.171 18.830 19.000 0.002 0.000 0.873 217 A HN 0.462 nan 8.150 nan 0.000 0.492 218 G N -1.059 107.738 108.800 -0.005 0.000 2.148 218 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 218 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 218 G C 0.172 175.063 174.900 -0.015 0.000 0.981 218 G CA 0.582 45.677 45.100 -0.008 0.000 0.670 218 G HN 0.428 nan 8.290 nan 0.000 0.528 219 L N 0.000 121.211 121.223 -0.019 0.000 2.949 219 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 219 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 219 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502