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 1ztp_1_B DATA FIRST_RESID 17 DATA SEQUENCE EDGFTAEHLA AEAXAADXDP WLVFDARTTP ATELDAWLAK YPPSQVTRYG DATA SEQUENCE DPGSPNSEPV GWIAVYGQGY SPNSGDVQGL QAAWEALQTS GRPITPGTLR DATA SEQUENCE QLAITHHVLS GKWLXHLAPG FKLDHAWAGI ARAVVEGRLQ VAKVSPRAKE DATA SEQUENCE GGRQVICVYT DDFTDRLGVL EADSAIRAAG IKCLLTYKPD VYTYLGIYRA DATA SEQUENCE NRWHLCPTLY ESRFQLGGSA RGSRVLDRAN NVELT 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.693 176.600 0.155 0.000 1.382 17 E CA 0.000 56.505 56.400 0.174 0.000 0.976 17 E CB 0.000 29.740 29.700 0.067 0.000 0.812 18 D N 1.009 121.431 120.400 0.037 0.000 2.221 18 D HA -0.079 4.560 4.640 -0.001 0.000 0.204 18 D C 1.740 177.926 176.300 -0.190 0.000 0.982 18 D CA 1.641 55.612 54.000 -0.048 0.000 0.857 18 D CB -0.313 40.437 40.800 -0.083 0.000 0.934 18 D HN 0.287 nan 8.370 nan 0.000 0.475 19 G N -1.686 106.945 108.800 -0.282 0.000 3.124 19 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.212 19 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.212 19 G C 0.455 175.144 174.900 -0.353 0.000 1.181 19 G CA -0.188 44.539 45.100 -0.621 0.000 0.803 19 G HN 0.181 nan 8.290 nan 0.000 0.529 20 F N 0.695 120.637 119.950 -0.012 0.000 2.706 20 F HA 0.199 4.725 4.527 -0.001 0.000 0.313 20 F C 1.662 177.495 175.800 0.056 0.000 1.096 20 F CA -0.368 57.660 58.000 0.045 0.000 1.219 20 F CB 0.364 39.375 39.000 0.018 0.000 1.051 20 F HN -0.004 nan 8.300 nan 0.000 0.568 21 T N -1.832 112.839 114.554 0.196 0.000 2.813 21 T HA 0.411 4.761 4.350 -0.001 0.000 0.297 21 T C 1.593 176.373 174.700 0.132 0.000 1.036 21 T CA -0.027 62.160 62.100 0.144 0.000 1.044 21 T CB 1.548 70.480 68.868 0.106 0.000 0.993 21 T HN 0.129 nan 8.240 nan 0.000 0.535 22 A N 1.241 124.119 122.820 0.096 0.000 1.892 22 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 22 A C 2.235 179.860 177.584 0.068 0.000 1.188 22 A CA 2.072 54.153 52.037 0.074 0.000 0.631 22 A CB -1.189 17.844 19.000 0.055 0.000 0.822 22 A HN 0.951 nan 8.150 nan 0.000 0.447 23 E N -1.395 118.850 120.200 0.075 0.000 2.106 23 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 23 E C 2.000 178.645 176.600 0.075 0.000 0.984 23 E CA 1.198 57.637 56.400 0.066 0.000 0.806 23 E CB -0.343 29.397 29.700 0.067 0.000 0.750 23 E HN 0.818 nan 8.360 nan 0.000 0.458 24 H N 0.333 119.409 119.070 0.010 0.000 2.307 24 H HA -0.002 4.553 4.556 -0.001 0.000 0.303 24 H C 2.007 177.324 175.328 -0.017 0.000 1.073 24 H CA 1.223 57.267 56.048 -0.007 0.000 1.338 24 H CB -0.049 29.700 29.762 -0.021 0.000 1.389 24 H HN 0.141 nan 8.280 nan 0.000 0.503 25 L N 0.428 121.651 121.223 0.000 0.000 2.083 25 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 25 L C 3.108 179.936 176.870 -0.070 0.000 1.083 25 L CA 0.861 55.667 54.840 -0.058 0.000 0.752 25 L CB -0.548 41.527 42.059 0.028 0.000 0.899 25 L HN 0.294 nan 8.230 nan 0.000 0.433 26 A N 0.284 123.085 122.820 -0.032 0.000 1.883 26 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 26 A C 2.536 180.088 177.584 -0.053 0.000 1.186 26 A CA 1.864 53.885 52.037 -0.025 0.000 0.624 26 A CB -0.720 18.280 19.000 -0.001 0.000 0.822 26 A HN 0.401 nan 8.150 nan 0.000 0.444 27 A N -0.842 121.926 122.820 -0.086 0.000 1.972 27 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 27 A C 1.953 179.450 177.584 -0.145 0.000 1.169 27 A CA 2.079 54.055 52.037 -0.102 0.000 0.635 27 A CB -0.387 18.550 19.000 -0.105 0.000 0.810 27 A HN 0.518 nan 8.150 nan 0.000 0.446 28 E N 0.285 120.349 120.200 -0.227 0.000 2.046 28 E HA 0.175 4.525 4.350 -0.001 0.000 0.190 28 E C 1.330 177.870 176.600 -0.099 0.000 0.982 28 E CA 0.748 57.026 56.400 -0.202 0.000 0.800 28 E CB -0.453 29.084 29.700 -0.272 0.000 0.756 28 E HN 0.584 nan 8.360 nan 0.000 0.449 32 A N 0.161 122.974 122.820 -0.011 0.000 2.206 32 A HA 0.301 4.620 4.320 -0.001 0.000 0.211 32 A C 0.923 178.512 177.584 0.008 0.000 1.158 32 A CA 1.391 53.422 52.037 -0.010 0.000 0.761 32 A CB -0.399 18.589 19.000 -0.021 0.000 0.801 32 A HN 0.519 nan 8.150 nan 0.000 0.473 36 P HA 0.385 nan 4.420 nan 0.000 0.274 36 P C -0.654 176.932 177.300 0.477 0.000 1.256 36 P CA -0.283 62.958 63.100 0.236 0.000 0.795 36 P CB 0.700 32.485 31.700 0.141 0.000 1.038 37 W N -0.168 121.188 121.300 0.093 0.000 2.578 37 W HA 0.468 5.128 4.660 -0.001 0.000 0.346 37 W C -0.189 176.393 176.519 0.104 0.000 1.075 37 W CA -0.726 56.694 57.345 0.124 0.000 1.233 37 W CB 0.388 29.954 29.460 0.177 0.000 1.358 37 W HN 0.123 nan 8.180 nan 0.000 0.574 38 L N 2.756 124.160 121.223 0.300 0.000 2.264 38 L HA 0.522 4.862 4.340 -0.001 0.000 0.289 38 L C -0.400 176.782 176.870 0.519 0.000 1.044 38 L CA -0.727 54.270 54.840 0.260 0.000 0.807 38 L CB 0.561 42.612 42.059 -0.013 0.000 1.192 38 L HN -0.041 nan 8.230 nan 0.000 0.425 39 V N 3.890 124.098 119.914 0.490 0.000 2.638 39 V HA 0.365 4.485 4.120 -0.001 0.000 0.306 39 V C -0.961 175.152 176.094 0.032 0.000 1.052 39 V CA -0.604 61.922 62.300 0.377 0.000 0.885 39 V CB 2.253 34.298 31.823 0.370 0.000 0.999 39 V HN 0.419 nan 8.190 nan 0.000 0.424 40 F N 4.004 123.671 119.950 -0.472 0.000 2.375 40 F HA 0.550 5.077 4.527 -0.001 0.000 0.361 40 F C -0.180 175.460 175.800 -0.267 0.000 1.117 40 F CA -0.491 57.044 58.000 -0.776 0.000 1.037 40 F CB 1.078 39.144 39.000 -1.558 0.000 1.192 40 F HN 0.517 nan 8.300 nan 0.000 0.452 41 D N 5.096 125.240 120.400 -0.426 0.000 2.454 41 D HA 0.304 4.944 4.640 -0.001 0.000 0.225 41 D C 0.690 176.832 176.300 -0.264 0.000 1.081 41 D CA -0.011 53.904 54.000 -0.142 0.000 0.864 41 D CB 1.810 42.526 40.800 -0.140 0.000 1.040 41 D HN 0.702 nan 8.370 nan 0.000 0.517 42 A N 4.363 127.177 122.820 -0.009 0.000 2.216 42 A HA -0.099 4.220 4.320 -0.001 0.000 0.214 42 A C 1.977 179.560 177.584 -0.002 0.000 1.160 42 A CA 0.739 52.806 52.037 0.049 0.000 0.725 42 A CB -0.073 19.040 19.000 0.188 0.000 0.784 42 A HN 0.546 nan 8.150 nan 0.000 0.472 43 R N -0.870 119.620 120.500 -0.018 0.000 2.093 43 R HA -0.052 4.287 4.340 -0.001 0.000 0.224 43 R C 2.330 178.596 176.300 -0.057 0.000 1.101 43 R CA 1.772 57.862 56.100 -0.017 0.000 0.979 43 R CB -0.222 30.077 30.300 -0.001 0.000 0.877 43 R HN 0.687 nan 8.270 nan 0.000 0.441 44 T N -3.190 111.298 114.554 -0.110 0.000 3.034 44 T HA 0.096 4.446 4.350 -0.001 0.000 0.248 44 T C 0.782 175.391 174.700 -0.151 0.000 1.040 44 T CA 0.046 62.075 62.100 -0.118 0.000 1.107 44 T CB 0.305 69.098 68.868 -0.125 0.000 0.932 44 T HN -0.088 nan 8.240 nan 0.000 0.474 45 T N 4.232 118.632 114.554 -0.257 0.000 2.829 45 T HA 0.579 4.928 4.350 -0.001 0.000 0.282 45 T C -2.845 171.767 174.700 -0.147 0.000 0.990 45 T CA -1.396 60.522 62.100 -0.304 0.000 1.028 45 T CB 1.423 69.869 68.868 -0.704 0.000 0.951 45 T HN 0.111 nan 8.240 nan 0.000 0.460 46 P HA 0.247 nan 4.420 nan 0.000 0.268 46 P C 0.642 178.049 177.300 0.179 0.000 1.205 46 P CA -0.337 62.796 63.100 0.056 0.000 0.771 46 P CB 0.407 32.135 31.700 0.046 0.000 0.858 47 A N 3.002 125.918 122.820 0.159 0.000 1.948 47 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 47 A C 1.863 179.520 177.584 0.121 0.000 1.177 47 A CA 2.520 54.653 52.037 0.161 0.000 0.636 47 A CB -2.003 17.043 19.000 0.077 0.000 0.815 47 A HN 0.644 nan 8.150 nan 0.000 0.449 48 T N -2.190 112.423 114.554 0.099 0.000 3.077 48 T HA -0.050 4.300 4.350 -0.001 0.000 0.269 48 T C 1.108 175.871 174.700 0.104 0.000 1.146 48 T CA 1.456 63.601 62.100 0.074 0.000 1.091 48 T CB -0.265 68.638 68.868 0.058 0.000 0.892 48 T HN 0.679 nan 8.240 nan 0.000 0.533 49 E N -0.240 120.073 120.200 0.188 0.000 2.481 49 E HA 0.262 4.612 4.350 -0.001 0.000 0.198 49 E C 1.575 178.339 176.600 0.273 0.000 1.027 49 E CA -0.278 56.271 56.400 0.247 0.000 0.900 49 E CB 0.073 29.948 29.700 0.291 0.000 0.993 49 E HN 0.294 nan 8.360 nan 0.000 0.482 50 L N 1.519 122.766 121.223 0.039 0.000 2.017 50 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 50 L C 1.433 178.268 176.870 -0.057 0.000 1.073 50 L CA 1.946 56.560 54.840 -0.377 0.000 0.745 50 L CB -0.171 41.544 42.059 -0.574 0.000 0.894 50 L HN -0.043 nan 8.230 nan 0.000 0.432 51 D N 0.022 120.411 120.400 -0.018 0.000 2.104 51 D HA -0.195 4.444 4.640 -0.001 0.000 0.194 51 D C 2.199 178.533 176.300 0.057 0.000 0.994 51 D CA 1.721 55.725 54.000 0.006 0.000 0.830 51 D CB -0.323 40.472 40.800 -0.008 0.000 0.959 51 D HN 0.516 nan 8.370 nan 0.000 0.452 52 A N -0.216 122.663 122.820 0.097 0.000 1.930 52 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 52 A C 2.146 179.815 177.584 0.141 0.000 1.175 52 A CA 1.317 53.412 52.037 0.096 0.000 0.627 52 A CB -1.139 17.923 19.000 0.104 0.000 0.815 52 A HN 0.418 nan 8.150 nan 0.000 0.443 53 W N 0.680 122.021 121.300 0.067 0.000 2.355 53 W HA -0.138 4.521 4.660 -0.000 0.000 0.309 53 W C 1.744 178.341 176.519 0.131 0.000 1.206 53 W CA 1.889 59.330 57.345 0.159 0.000 1.284 53 W CB -0.298 29.352 29.460 0.317 0.000 1.145 53 W HN 0.250 nan 8.180 nan 0.000 0.502 54 L N 0.537 121.879 121.223 0.199 0.000 2.042 54 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 54 L C 2.715 179.552 176.870 -0.054 0.000 1.076 54 L CA 1.529 56.386 54.840 0.027 0.000 0.749 54 L CB -1.441 40.643 42.059 0.042 0.000 0.893 54 L HN 0.107 nan 8.230 nan 0.000 0.432 55 A N -0.216 122.579 122.820 -0.042 0.000 1.933 55 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 55 A C 2.413 179.905 177.584 -0.153 0.000 1.175 55 A CA 1.865 53.862 52.037 -0.067 0.000 0.628 55 A CB -0.384 18.592 19.000 -0.040 0.000 0.814 55 A HN 0.322 nan 8.150 nan 0.000 0.444 56 K N -1.909 118.332 120.400 -0.266 0.000 2.062 56 K HA -0.085 4.234 4.320 -0.001 0.000 0.205 56 K C -0.403 175.793 176.600 -0.672 0.000 1.051 56 K CA 0.984 56.953 56.287 -0.531 0.000 0.941 56 K CB -0.065 31.975 32.500 -0.766 0.000 0.719 56 K HN 0.515 nan 8.250 nan 0.000 0.440 57 Y N 1.529 121.635 120.300 -0.324 0.000 2.553 57 Y HA 0.308 4.857 4.550 -0.001 0.000 0.369 57 Y C -2.411 173.317 175.900 -0.287 0.000 0.964 57 Y CA -3.166 54.719 58.100 -0.357 0.000 1.156 57 Y CB 0.459 38.578 38.460 -0.568 0.000 1.218 57 Y HN 0.067 nan 8.280 nan 0.000 0.630 58 P HA 0.099 nan 4.420 nan 0.000 0.276 58 P C -2.131 175.125 177.300 -0.073 0.000 1.230 58 P CA -1.547 61.547 63.100 -0.010 0.000 0.776 58 P CB 1.780 33.486 31.700 0.010 0.000 0.888 59 P HA -0.128 nan 4.420 nan 0.000 0.225 59 P C 1.332 178.534 177.300 -0.163 0.000 1.148 59 P CA 1.179 64.133 63.100 -0.244 0.000 0.779 59 P CB -0.234 31.218 31.700 -0.414 0.000 0.780 60 S N -1.628 114.015 115.700 -0.096 0.000 2.489 60 S HA -0.049 4.420 4.470 -0.001 0.000 0.228 60 S C 1.866 176.428 174.600 -0.063 0.000 0.995 60 S CA 0.555 58.711 58.200 -0.073 0.000 0.934 60 S CB -0.519 62.660 63.200 -0.035 0.000 0.771 60 S HN 0.040 nan 8.310 nan 0.000 0.522 61 Q N 0.715 120.481 119.800 -0.057 0.000 2.423 61 Q HA 0.378 4.717 4.340 -0.001 0.000 0.231 61 Q C 0.391 176.361 176.000 -0.049 0.000 0.894 61 Q CA 0.185 55.962 55.803 -0.042 0.000 0.938 61 Q CB -0.182 28.540 28.738 -0.027 0.000 1.079 61 Q HN 0.434 nan 8.270 nan 0.000 0.552 62 V N 3.509 123.384 119.914 -0.065 0.000 2.529 62 V HA 0.074 4.194 4.120 -0.001 0.000 0.292 62 V C 0.624 176.646 176.094 -0.120 0.000 1.028 62 V CA 0.379 62.634 62.300 -0.075 0.000 1.074 62 V CB 0.415 32.174 31.823 -0.106 0.000 0.958 62 V HN 0.327 nan 8.190 nan 0.000 0.481 63 T N 2.549 117.040 114.554 -0.104 0.000 2.925 63 T HA 0.469 4.819 4.350 -0.001 0.000 0.285 63 T C 0.816 175.392 174.700 -0.206 0.000 1.021 63 T CA -0.836 61.184 62.100 -0.135 0.000 1.042 63 T CB 1.885 70.711 68.868 -0.070 0.000 1.037 63 T HN 0.404 nan 8.240 nan 0.000 0.481 64 R N 0.506 120.813 120.500 -0.321 0.000 2.103 64 R HA -0.076 4.263 4.340 -0.001 0.000 0.242 64 R C 0.540 176.460 176.300 -0.633 0.000 1.142 64 R CA 1.780 57.529 56.100 -0.584 0.000 0.960 64 R CB -0.964 28.854 30.300 -0.804 0.000 0.858 64 R HN 0.833 nan 8.270 nan 0.000 0.439 65 Y N -1.416 118.847 120.300 -0.061 0.000 2.660 65 Y HA 0.377 4.926 4.550 -0.001 0.000 0.254 65 Y C 0.923 176.809 175.900 -0.024 0.000 1.176 65 Y CA -0.307 57.771 58.100 -0.037 0.000 1.195 65 Y CB 0.541 38.981 38.460 -0.034 0.000 1.190 65 Y HN 0.262 nan 8.280 nan 0.000 0.535 66 G N 1.011 109.845 108.800 0.057 0.000 2.295 66 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.287 66 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.287 66 G C -0.382 174.549 174.900 0.053 0.000 1.055 66 G CA 0.054 45.181 45.100 0.046 0.000 0.922 66 G HN 0.259 nan 8.290 nan 0.000 0.503 67 D N 0.428 120.858 120.400 0.049 0.000 2.515 67 D HA 0.223 4.862 4.640 -0.001 0.000 0.230 67 D C -1.563 174.753 176.300 0.027 0.000 1.181 67 D CA -0.178 53.845 54.000 0.038 0.000 0.875 67 D CB 0.232 41.048 40.800 0.027 0.000 1.213 67 D HN 0.236 nan 8.370 nan 0.000 0.478 68 P HA 0.137 nan 4.420 nan 0.000 0.265 68 P C 0.666 177.973 177.300 0.013 0.000 1.193 68 P CA 0.555 63.665 63.100 0.017 0.000 0.765 68 P CB 0.535 32.243 31.700 0.013 0.000 0.823 69 G N 1.360 110.168 108.800 0.013 0.000 2.176 69 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.252 69 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.252 69 G C 0.225 175.129 174.900 0.007 0.000 1.024 69 G CA -0.081 45.023 45.100 0.008 0.000 0.755 69 G HN 0.560 nan 8.290 nan 0.000 0.507 70 S N -0.026 115.683 115.700 0.013 0.000 2.651 70 S HA 0.602 5.071 4.470 -0.001 0.000 0.291 70 S C -0.724 173.896 174.600 0.032 0.000 1.141 70 S CA -0.794 57.415 58.200 0.015 0.000 1.027 70 S CB 1.896 65.105 63.200 0.015 0.000 1.043 70 S HN 0.072 nan 8.310 nan 0.000 0.530 71 P HA -0.022 nan 4.420 nan 0.000 0.222 71 P C -0.191 177.211 177.300 0.170 0.000 1.147 71 P CA 0.772 63.916 63.100 0.073 0.000 0.790 71 P CB -0.093 31.653 31.700 0.076 0.000 0.780 72 N N -0.859 117.923 118.700 0.138 0.000 2.424 72 N HA 0.086 4.825 4.740 -0.001 0.000 0.271 72 N C 0.511 176.063 175.510 0.069 0.000 0.985 72 N CA -0.253 52.864 53.050 0.112 0.000 0.921 72 N CB 1.460 39.968 38.487 0.035 0.000 1.149 72 N HN -0.106 nan 8.380 nan 0.000 0.492 73 S N 0.714 116.458 115.700 0.073 0.000 2.436 73 S HA -0.014 4.456 4.470 -0.001 0.000 0.228 73 S C 0.386 175.018 174.600 0.053 0.000 1.014 73 S CA 0.527 58.761 58.200 0.057 0.000 0.950 73 S CB -0.049 63.185 63.200 0.056 0.000 0.784 73 S HN 0.595 nan 8.310 nan 0.000 0.504 74 E N 1.573 121.805 120.200 0.053 0.000 2.263 74 E HA 0.532 4.882 4.350 -0.001 0.000 0.264 74 E C -3.036 173.594 176.600 0.051 0.000 0.923 74 E CA -2.987 53.447 56.400 0.057 0.000 0.802 74 E CB 0.321 30.055 29.700 0.058 0.000 1.228 74 E HN 0.032 nan 8.360 nan 0.000 0.417 75 P HA 0.031 nan 4.420 nan 0.000 0.267 75 P C -0.690 176.616 177.300 0.010 0.000 1.200 75 P CA 0.092 63.227 63.100 0.058 0.000 0.772 75 P CB 0.481 32.280 31.700 0.164 0.000 0.855 76 V N 2.593 122.459 119.914 -0.079 0.000 2.623 76 V HA 0.405 4.524 4.120 -0.001 0.000 0.304 76 V C 1.172 177.164 176.094 -0.170 0.000 1.054 76 V CA 0.031 62.288 62.300 -0.072 0.000 0.882 76 V CB 1.665 33.423 31.823 -0.107 0.000 1.002 76 V HN 0.747 nan 8.190 nan 0.000 0.424 77 G N 2.999 111.765 108.800 -0.056 0.000 2.408 77 G HA2 0.054 4.013 3.960 -0.001 0.000 0.213 77 G HA3 0.054 4.013 3.960 -0.001 0.000 0.213 77 G C -0.134 174.374 174.900 -0.653 0.000 1.177 77 G CA 0.436 45.419 45.100 -0.196 0.000 0.802 77 G HN 0.534 nan 8.290 nan 0.000 0.533 78 W N -1.264 119.638 121.300 -0.664 0.000 3.118 78 W HA 0.658 5.317 4.660 -0.001 0.000 0.328 78 W C -0.984 175.180 176.519 -0.592 0.000 1.239 78 W CA -0.938 55.907 57.345 -0.833 0.000 1.176 78 W CB 1.197 29.762 29.460 -1.491 0.000 1.433 78 W HN -0.194 nan 8.180 nan 0.000 0.562 79 I N 2.663 123.126 120.570 -0.177 0.000 2.460 79 I HA 0.796 4.965 4.170 -0.001 0.000 0.298 79 I C 0.149 176.314 176.117 0.081 0.000 0.989 79 I CA -0.637 60.644 61.300 -0.031 0.000 1.173 79 I CB 1.281 39.167 38.000 -0.189 0.000 1.338 79 I HN 0.444 nan 8.210 nan 0.000 0.456 80 A N 5.109 128.163 122.820 0.391 0.000 2.594 80 A HA 0.859 5.178 4.320 -0.001 0.000 0.295 80 A C -1.544 176.223 177.584 0.305 0.000 1.071 80 A CA -0.530 51.678 52.037 0.285 0.000 0.685 80 A CB 1.800 20.860 19.000 0.099 0.000 1.285 80 A HN 0.366 nan 8.150 nan 0.000 0.405 81 V N 1.430 121.393 119.914 0.081 0.000 2.638 81 V HA 0.530 4.649 4.120 -0.001 0.000 0.306 81 V C -1.495 174.422 176.094 -0.294 0.000 1.052 81 V CA -0.444 61.840 62.300 -0.026 0.000 0.885 81 V CB 1.462 33.267 31.823 -0.031 0.000 0.999 81 V HN 0.787 nan 8.190 nan 0.000 0.424 82 Y N 1.926 122.228 120.300 0.002 0.000 2.377 82 Y HA 0.782 5.332 4.550 -0.001 0.000 0.339 82 Y C 0.793 176.706 175.900 0.021 0.000 1.011 82 Y CA -0.324 57.735 58.100 -0.069 0.000 1.093 82 Y CB 2.244 40.620 38.460 -0.140 0.000 1.201 82 Y HN 0.762 nan 8.280 nan 0.000 0.455 83 G N 0.915 109.832 108.800 0.195 0.000 2.705 83 G HA2 0.233 4.192 3.960 -0.001 0.000 0.299 83 G HA3 0.233 4.192 3.960 -0.001 0.000 0.299 83 G C 0.095 175.104 174.900 0.182 0.000 1.315 83 G CA -0.625 44.571 45.100 0.160 0.000 1.045 83 G HN 0.511 nan 8.290 nan 0.000 0.517 84 Q N 0.064 119.938 119.800 0.124 0.000 2.014 84 Q HA -0.106 4.233 4.340 -0.001 0.000 0.207 84 Q C 2.403 178.476 176.000 0.120 0.000 0.993 84 Q CA 1.737 57.600 55.803 0.101 0.000 0.850 84 Q CB -1.220 27.556 28.738 0.063 0.000 0.916 84 Q HN 0.623 nan 8.270 nan 0.000 0.417 85 G N 0.033 108.904 108.800 0.119 0.000 2.780 85 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.205 85 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.205 85 G C -0.140 174.862 174.900 0.171 0.000 1.158 85 G CA -0.086 45.083 45.100 0.115 0.000 0.812 85 G HN 0.280 nan 8.290 nan 0.000 0.521 86 Y N 1.997 122.344 120.300 0.078 0.000 2.330 86 Y HA 0.528 5.077 4.550 -0.001 0.000 0.336 86 Y C -0.107 175.825 175.900 0.052 0.000 1.036 86 Y CA -1.546 56.610 58.100 0.093 0.000 1.125 86 Y CB 1.554 40.118 38.460 0.174 0.000 1.194 86 Y HN 0.079 nan 8.280 nan 0.000 0.469 87 S N 6.749 122.029 115.700 -0.700 0.000 2.543 87 S HA 0.554 5.023 4.470 -0.001 0.000 0.271 87 S C -3.087 171.043 174.600 -0.784 0.000 1.148 87 S CA -1.534 56.196 58.200 -0.784 0.000 0.914 87 S CB 1.437 64.446 63.200 -0.318 0.000 1.096 87 S HN 0.586 nan 8.310 nan 0.000 0.471 88 P HA 0.070 nan 4.420 nan 0.000 0.267 88 P C 0.858 178.075 177.300 -0.139 0.000 1.195 88 P CA -0.137 62.789 63.100 -0.289 0.000 0.773 88 P CB 0.445 32.061 31.700 -0.140 0.000 0.837 89 N N 1.243 119.929 118.700 -0.023 0.000 2.060 89 N HA -0.255 4.485 4.740 -0.001 0.000 0.195 89 N C 0.626 176.139 175.510 0.005 0.000 1.028 89 N CA 1.970 55.038 53.050 0.029 0.000 0.861 89 N CB -1.116 37.436 38.487 0.108 0.000 1.029 89 N HN 0.479 nan 8.380 nan 0.000 0.428 90 S N -2.325 113.370 115.700 -0.009 0.000 2.765 90 S HA -0.069 4.400 4.470 -0.001 0.000 0.266 90 S C 0.399 175.012 174.600 0.022 0.000 1.302 90 S CA 0.733 58.923 58.200 -0.016 0.000 1.274 90 S CB -1.831 61.340 63.200 -0.049 0.000 1.559 90 S HN 1.044 nan 8.310 nan 0.000 0.658 91 G N 0.893 109.723 108.800 0.049 0.000 2.425 91 G HA2 0.509 4.468 3.960 -0.001 0.000 0.302 91 G HA3 0.509 4.468 3.960 -0.001 0.000 0.302 91 G C -0.671 174.250 174.900 0.037 0.000 1.159 91 G CA -0.132 45.019 45.100 0.084 0.000 0.865 91 G HN 0.273 nan 8.290 nan 0.000 0.515 92 D N 1.356 121.802 120.400 0.077 0.000 2.494 92 D HA 0.212 4.851 4.640 -0.001 0.000 0.217 92 D C 1.391 177.670 176.300 -0.036 0.000 1.153 92 D CA -0.541 53.490 54.000 0.052 0.000 0.954 92 D CB 0.873 41.757 40.800 0.140 0.000 1.034 92 D HN -0.028 nan 8.370 nan 0.000 0.518 93 V N 3.107 122.931 119.914 -0.149 0.000 2.427 93 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 93 V C 2.458 178.437 176.094 -0.192 0.000 1.051 93 V CA 1.517 63.643 62.300 -0.290 0.000 1.048 93 V CB -0.756 30.792 31.823 -0.459 0.000 0.666 93 V HN 0.547 nan 8.190 nan 0.000 0.456 94 Q N 0.487 120.222 119.800 -0.110 0.000 2.030 94 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 94 Q C 2.344 178.304 176.000 -0.068 0.000 0.986 94 Q CA 2.227 57.994 55.803 -0.059 0.000 0.843 94 Q CB -0.675 28.050 28.738 -0.020 0.000 0.904 94 Q HN 0.637 nan 8.270 nan 0.000 0.420 95 G N 1.007 109.778 108.800 -0.049 0.000 2.491 95 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.218 95 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.218 95 G C 1.336 175.961 174.900 -0.458 0.000 1.180 95 G CA 1.094 46.155 45.100 -0.065 0.000 0.774 95 G HN 0.391 nan 8.290 nan 0.000 0.562 96 L N 0.236 121.053 121.223 -0.677 0.000 2.013 96 L HA -0.108 4.231 4.340 -0.001 0.000 0.212 96 L C 2.895 179.620 176.870 -0.242 0.000 1.073 96 L CA 2.550 56.991 54.840 -0.664 0.000 0.753 96 L CB -0.648 41.191 42.059 -0.367 0.000 0.890 96 L HN 0.321 nan 8.230 nan 0.000 0.432 97 Q N -0.983 118.742 119.800 -0.126 0.000 2.135 97 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 97 Q C 2.168 178.211 176.000 0.071 0.000 0.981 97 Q CA 1.948 57.768 55.803 0.029 0.000 0.856 97 Q CB -0.270 28.484 28.738 0.028 0.000 0.902 97 Q HN 0.732 nan 8.270 nan 0.000 0.425 98 A N 0.107 122.925 122.820 -0.002 0.000 1.872 98 A HA -0.020 4.299 4.320 -0.001 0.000 0.214 98 A C 2.217 179.818 177.584 0.028 0.000 1.187 98 A CA 1.305 53.353 52.037 0.017 0.000 0.614 98 A CB -0.870 18.137 19.000 0.012 0.000 0.826 98 A HN 0.426 nan 8.150 nan 0.000 0.442 99 A N -1.233 121.592 122.820 0.007 0.000 1.978 99 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 99 A C 2.101 179.752 177.584 0.111 0.000 1.170 99 A CA 1.379 53.450 52.037 0.058 0.000 0.636 99 A CB -0.867 18.180 19.000 0.078 0.000 0.810 99 A HN 0.882 nan 8.150 nan 0.000 0.448 100 W N 0.852 122.099 121.300 -0.088 0.000 2.409 100 W HA -0.157 4.502 4.660 -0.001 0.000 0.299 100 W C 1.838 178.325 176.519 -0.052 0.000 1.203 100 W CA 1.655 58.947 57.345 -0.088 0.000 1.298 100 W CB -0.171 29.230 29.460 -0.100 0.000 1.127 100 W HN 0.547 nan 8.180 nan 0.000 0.528 101 E N 1.478 121.634 120.200 -0.073 0.000 2.082 101 E HA -0.306 4.043 4.350 -0.001 0.000 0.215 101 E C 2.161 178.662 176.600 -0.166 0.000 1.048 101 E CA 3.215 59.529 56.400 -0.143 0.000 0.869 101 E CB -0.910 28.773 29.700 -0.028 0.000 0.773 101 E HN 0.136 nan 8.360 nan 0.000 0.466 102 A N -0.147 122.623 122.820 -0.084 0.000 1.972 102 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 102 A C 2.238 179.767 177.584 -0.093 0.000 1.169 102 A CA 1.453 53.452 52.037 -0.063 0.000 0.635 102 A CB -0.660 18.331 19.000 -0.015 0.000 0.810 102 A HN 0.407 nan 8.150 nan 0.000 0.446 103 L N -0.485 120.658 121.223 -0.132 0.000 2.156 103 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 103 L C 2.391 179.126 176.870 -0.224 0.000 1.095 103 L CA 1.810 56.566 54.840 -0.139 0.000 0.770 103 L CB -0.350 41.660 42.059 -0.082 0.000 0.914 103 L HN 0.480 nan 8.230 nan 0.000 0.439 104 Q N -1.562 118.014 119.800 -0.373 0.000 2.245 104 Q HA -0.097 4.242 4.340 -0.001 0.000 0.201 104 Q C 1.775 177.703 176.000 -0.120 0.000 0.955 104 Q CA 1.634 57.272 55.803 -0.276 0.000 0.870 104 Q CB -0.206 28.308 28.738 -0.373 0.000 0.945 104 Q HN 0.503 nan 8.270 nan 0.000 0.461 105 T N 0.642 115.125 114.554 -0.118 0.000 2.542 105 T HA -0.125 4.224 4.350 -0.001 0.000 0.257 105 T C 1.125 175.802 174.700 -0.039 0.000 1.111 105 T CA 0.975 63.036 62.100 -0.064 0.000 1.203 105 T CB -0.415 68.419 68.868 -0.057 0.000 0.866 105 T HN 0.139 nan 8.240 nan 0.000 0.399 106 S N 1.357 117.036 115.700 -0.035 0.000 2.509 106 S HA 0.304 4.774 4.470 -0.001 0.000 0.287 106 S C 1.116 175.708 174.600 -0.012 0.000 1.248 106 S CA -0.530 57.659 58.200 -0.018 0.000 1.089 106 S CB 0.077 63.269 63.200 -0.013 0.000 0.900 106 S HN 0.571 nan 8.310 nan 0.000 0.496 107 G N 5.953 114.755 108.800 0.003 0.000 3.324 107 G HA2 0.036 3.995 3.960 -0.001 0.000 0.232 107 G HA3 0.036 3.995 3.960 -0.001 0.000 0.232 107 G C 0.487 175.403 174.900 0.028 0.000 1.213 107 G CA -0.342 44.771 45.100 0.021 0.000 1.637 107 G HN 0.685 nan 8.290 nan 0.000 0.572 108 R N 0.811 121.321 120.500 0.017 0.000 2.594 108 R HA 0.160 4.500 4.340 -0.001 0.000 0.272 108 R C -2.162 174.159 176.300 0.035 0.000 1.074 108 R CA -1.313 54.800 56.100 0.021 0.000 1.105 108 R CB 0.237 30.544 30.300 0.012 0.000 1.008 108 R HN 0.111 nan 8.270 nan 0.000 0.472 109 P HA 0.021 nan 4.420 nan 0.000 0.259 109 P C -0.289 177.037 177.300 0.044 0.000 1.211 109 P CA 0.487 63.621 63.100 0.056 0.000 0.810 109 P CB 0.151 31.880 31.700 0.048 0.000 0.815 110 I N 4.267 124.866 120.570 0.048 0.000 2.347 110 I HA 0.105 4.274 4.170 -0.001 0.000 0.294 110 I C 1.279 177.399 176.117 0.005 0.000 1.090 110 I CA 0.337 61.625 61.300 -0.020 0.000 1.314 110 I CB 0.294 38.177 38.000 -0.194 0.000 1.423 110 I HN 0.387 nan 8.210 nan 0.000 0.503 111 T N 2.810 117.363 114.554 -0.001 0.000 2.864 111 T HA 0.444 4.794 4.350 -0.001 0.000 0.289 111 T C -2.211 172.488 174.700 -0.002 0.000 1.082 111 T CA -1.919 60.189 62.100 0.014 0.000 1.009 111 T CB 1.912 70.800 68.868 0.033 0.000 1.234 111 T HN 0.099 nan 8.240 nan 0.000 0.526 112 P HA 0.024 nan 4.420 nan 0.000 0.217 112 P C 1.662 178.999 177.300 0.062 0.000 1.148 112 P CA 1.383 64.516 63.100 0.055 0.000 0.828 112 P CB -0.361 31.371 31.700 0.053 0.000 0.783 113 G N -0.982 107.847 108.800 0.049 0.000 2.394 113 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.215 113 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.215 113 G C 1.376 176.311 174.900 0.058 0.000 1.165 113 G CA 1.263 46.397 45.100 0.056 0.000 0.784 113 G HN 0.190 nan 8.290 nan 0.000 0.535 114 T N 1.723 116.303 114.554 0.044 0.000 2.746 114 T HA -0.036 4.313 4.350 -0.001 0.000 0.267 114 T C 2.392 177.127 174.700 0.058 0.000 1.039 114 T CA 0.833 62.961 62.100 0.047 0.000 1.142 114 T CB -0.216 68.674 68.868 0.036 0.000 0.866 114 T HN 0.134 nan 8.240 nan 0.000 0.444 115 L N 0.454 121.701 121.223 0.040 0.000 2.141 115 L HA -0.005 4.334 4.340 -0.001 0.000 0.209 115 L C 2.919 179.864 176.870 0.124 0.000 1.094 115 L CA 1.132 55.996 54.840 0.040 0.000 0.763 115 L CB -0.493 41.554 42.059 -0.020 0.000 0.908 115 L HN 0.191 nan 8.230 nan 0.000 0.437 116 R N 0.040 120.631 120.500 0.153 0.000 2.075 116 R HA -0.219 4.120 4.340 -0.001 0.000 0.232 116 R C 2.350 178.763 176.300 0.189 0.000 1.126 116 R CA 1.433 57.687 56.100 0.257 0.000 0.963 116 R CB -0.038 30.407 30.300 0.241 0.000 0.858 116 R HN 0.178 nan 8.270 nan 0.000 0.435 117 Q N 0.927 120.795 119.800 0.115 0.000 2.016 117 Q HA -0.086 4.253 4.340 -0.001 0.000 0.200 117 Q C 2.086 178.134 176.000 0.081 0.000 0.978 117 Q CA 1.697 57.543 55.803 0.072 0.000 0.833 117 Q CB -0.416 28.353 28.738 0.052 0.000 0.895 117 Q HN 0.435 nan 8.270 nan 0.000 0.427 118 L N -0.246 121.045 121.223 0.113 0.000 2.089 118 L HA -0.274 4.066 4.340 -0.001 0.000 0.213 118 L C 2.218 179.214 176.870 0.209 0.000 1.079 118 L CA 1.455 56.398 54.840 0.172 0.000 0.758 118 L CB -0.723 41.414 42.059 0.130 0.000 0.891 118 L HN 0.351 nan 8.230 nan 0.000 0.433 119 A N -0.348 122.576 122.820 0.173 0.000 1.930 119 A HA -0.067 4.253 4.320 -0.001 0.000 0.215 119 A C 2.122 179.766 177.584 0.100 0.000 1.176 119 A CA 0.845 52.998 52.037 0.194 0.000 0.632 119 A CB -0.351 18.855 19.000 0.343 0.000 0.819 119 A HN 0.331 nan 8.150 nan 0.000 0.445 120 I N -0.513 120.078 120.570 0.035 0.000 2.252 120 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 120 I C 2.530 178.503 176.117 -0.239 0.000 1.102 120 I CA 1.558 62.812 61.300 -0.076 0.000 1.385 120 I CB -0.490 37.474 38.000 -0.061 0.000 1.064 120 I HN 0.214 nan 8.210 nan 0.000 0.414 121 T N -0.617 113.820 114.554 -0.195 0.000 2.684 121 T HA -0.225 4.125 4.350 -0.001 0.000 0.267 121 T C 1.390 175.704 174.700 -0.644 0.000 1.036 121 T CA 1.664 63.536 62.100 -0.380 0.000 1.148 121 T CB -0.342 68.357 68.868 -0.282 0.000 0.863 121 T HN 0.428 nan 8.240 nan 0.000 0.436 122 H N -0.093 118.838 119.070 -0.231 0.000 2.529 122 H HA 0.226 4.781 4.556 -0.001 0.000 0.277 122 H C 0.078 175.344 175.328 -0.103 0.000 1.004 122 H CA -0.174 55.775 56.048 -0.166 0.000 1.167 122 H CB -0.114 29.610 29.762 -0.062 0.000 1.445 122 H HN 0.365 nan 8.280 nan 0.000 0.554 123 H N -1.149 117.960 119.070 0.065 0.000 2.741 123 H HA -0.128 4.428 4.556 -0.001 0.000 0.305 123 H C -0.541 174.828 175.328 0.069 0.000 1.169 123 H CA 0.682 56.753 56.048 0.038 0.000 1.144 123 H CB -2.060 27.706 29.762 0.008 0.000 1.397 123 H HN 0.177 nan 8.280 nan 0.000 0.409 124 V N 2.134 122.151 119.914 0.170 0.000 2.240 124 V HA 0.115 4.235 4.120 -0.001 0.000 0.265 124 V C 1.378 177.620 176.094 0.246 0.000 1.073 124 V CA 0.062 62.478 62.300 0.194 0.000 0.857 124 V CB 0.781 32.704 31.823 0.167 0.000 1.114 124 V HN 0.288 nan 8.190 nan 0.000 0.469 125 L N 2.266 123.617 121.223 0.212 0.000 2.858 125 L HA 0.224 4.563 4.340 -0.001 0.000 0.251 125 L C 1.226 178.266 176.870 0.283 0.000 1.149 125 L CA 0.083 55.027 54.840 0.173 0.000 0.955 125 L CB 0.652 42.706 42.059 -0.008 0.000 1.289 125 L HN 0.686 nan 8.230 nan 0.000 0.542 126 S N -0.513 115.360 115.700 0.288 0.000 2.632 126 S HA 0.774 5.243 4.470 -0.001 0.000 0.267 126 S C 0.169 174.933 174.600 0.274 0.000 1.276 126 S CA -0.037 58.342 58.200 0.298 0.000 0.998 126 S CB 2.170 65.543 63.200 0.289 0.000 0.953 126 S HN 0.159 nan 8.310 nan 0.000 0.547 127 G N -0.054 108.870 108.800 0.206 0.000 2.619 127 G HA2 0.651 4.611 3.960 -0.001 0.000 0.305 127 G HA3 0.651 4.611 3.960 -0.001 0.000 0.305 127 G C -2.179 172.355 174.900 -0.609 0.000 1.330 127 G CA -1.201 43.761 45.100 -0.230 0.000 0.789 127 G HN 0.909 nan 8.290 nan 0.000 0.487 128 K N -0.784 118.862 120.400 -1.256 0.000 2.553 128 K HA 0.402 4.721 4.320 -0.001 0.000 0.250 128 K C -1.618 174.416 176.600 -0.943 0.000 0.953 128 K CA -0.872 54.788 56.287 -1.044 0.000 0.800 128 K CB 2.154 33.957 32.500 -1.161 0.000 1.243 128 K HN 0.494 nan 8.250 nan 0.000 0.435 129 W N 3.929 124.996 121.300 -0.388 0.000 2.303 129 W HA 0.245 4.904 4.660 -0.001 0.000 0.318 129 W C -0.027 176.382 176.519 -0.184 0.000 1.362 129 W CA -0.496 56.778 57.345 -0.119 0.000 1.234 129 W CB 0.569 30.059 29.460 0.049 0.000 1.248 129 W HN 0.339 nan 8.180 nan 0.000 0.546 133 L N 1.579 122.829 121.223 0.045 0.000 2.330 133 L HA 0.676 5.015 4.340 -0.001 0.000 0.271 133 L C 0.802 177.657 176.870 -0.025 0.000 1.013 133 L CA -0.614 54.224 54.840 -0.003 0.000 0.816 133 L CB 1.766 43.811 42.059 -0.023 0.000 1.287 133 L HN 0.697 nan 8.230 nan 0.000 0.435 134 A N 4.125 126.910 122.820 -0.057 0.000 2.354 134 A HA 0.662 4.981 4.320 -0.001 0.000 0.269 134 A C -2.174 175.348 177.584 -0.103 0.000 1.109 134 A CA -1.122 50.871 52.037 -0.074 0.000 0.800 134 A CB -0.133 18.816 19.000 -0.085 0.000 1.045 134 A HN 0.486 nan 8.150 nan 0.000 0.489 135 P HA 0.428 nan 4.420 nan 0.000 0.271 135 P C 0.604 177.836 177.300 -0.113 0.000 1.244 135 P CA 1.161 64.207 63.100 -0.091 0.000 0.793 135 P CB 0.505 32.160 31.700 -0.076 0.000 0.984 136 G N 0.254 109.004 108.800 -0.082 0.000 2.409 136 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.421 136 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.421 136 G C 0.223 175.089 174.900 -0.056 0.000 1.259 136 G CA -0.169 44.887 45.100 -0.073 0.000 1.011 136 G HN 0.426 nan 8.290 nan 0.000 0.497 137 F N 0.236 120.193 119.950 0.011 0.000 2.365 137 F HA 0.271 4.797 4.527 -0.001 0.000 0.300 137 F C 2.250 178.084 175.800 0.056 0.000 1.090 137 F CA 1.666 59.685 58.000 0.032 0.000 1.408 137 F CB -0.400 38.610 39.000 0.017 0.000 1.060 137 F HN 0.430 nan 8.300 nan 0.000 0.534 138 K N 0.702 120.803 120.400 -0.499 0.000 2.025 138 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 138 K C 2.024 178.604 176.600 -0.033 0.000 1.049 138 K CA 1.497 57.630 56.287 -0.256 0.000 0.933 138 K CB -0.576 31.679 32.500 -0.408 0.000 0.714 138 K HN 0.283 nan 8.250 nan 0.000 0.438 139 L N 1.861 123.048 121.223 -0.061 0.000 2.012 139 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 139 L C 1.316 178.255 176.870 0.115 0.000 1.073 139 L CA 2.009 56.856 54.840 0.011 0.000 0.748 139 L CB -0.425 41.610 42.059 -0.039 0.000 0.891 139 L HN 0.131 nan 8.230 nan 0.000 0.431 140 D N -1.763 118.716 120.400 0.132 0.000 2.149 140 D HA -0.197 4.443 4.640 -0.001 0.000 0.201 140 D C 2.082 178.515 176.300 0.222 0.000 0.972 140 D CA 1.270 55.388 54.000 0.197 0.000 0.835 140 D CB -0.369 40.526 40.800 0.159 0.000 0.966 140 D HN 0.529 nan 8.370 nan 0.000 0.476 141 H N 1.142 120.291 119.070 0.132 0.000 2.290 141 H HA -0.095 4.460 4.556 -0.001 0.000 0.298 141 H C 1.911 177.281 175.328 0.069 0.000 1.087 141 H CA 1.955 58.065 56.048 0.102 0.000 1.291 141 H CB 0.008 29.848 29.762 0.130 0.000 1.369 141 H HN 0.061 nan 8.280 nan 0.000 0.492 142 A N 1.952 124.906 122.820 0.225 0.000 1.892 142 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 142 A C 2.569 180.220 177.584 0.111 0.000 1.188 142 A CA 1.625 53.747 52.037 0.142 0.000 0.631 142 A CB -1.765 17.313 19.000 0.130 0.000 0.822 142 A HN 0.829 nan 8.150 nan 0.000 0.447 143 W N 0.601 121.891 121.300 -0.018 0.000 2.363 143 W HA -0.147 4.512 4.660 -0.001 0.000 0.296 143 W C 2.199 178.701 176.519 -0.029 0.000 1.212 143 W CA 1.671 59.006 57.345 -0.017 0.000 1.260 143 W CB -0.142 29.313 29.460 -0.008 0.000 1.131 143 W HN 0.442 nan 8.180 nan 0.000 0.530 144 A N 1.150 123.849 122.820 -0.202 0.000 1.902 144 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 144 A C 2.248 179.622 177.584 -0.349 0.000 1.181 144 A CA 2.120 53.959 52.037 -0.329 0.000 0.623 144 A CB -1.575 17.297 19.000 -0.212 0.000 0.818 144 A HN 0.370 nan 8.150 nan 0.000 0.443 145 G N -0.243 108.383 108.800 -0.290 0.000 2.408 145 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.217 145 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.217 145 G C 1.532 176.301 174.900 -0.219 0.000 1.150 145 G CA 1.010 45.970 45.100 -0.232 0.000 0.776 145 G HN 0.451 nan 8.290 nan 0.000 0.542 146 I N 1.342 121.774 120.570 -0.232 0.000 2.179 146 I HA -0.160 4.010 4.170 -0.001 0.000 0.242 146 I C 3.305 179.206 176.117 -0.361 0.000 1.088 146 I CA 0.983 62.151 61.300 -0.220 0.000 1.357 146 I CB -0.183 37.762 38.000 -0.092 0.000 1.051 146 I HN 0.235 nan 8.210 nan 0.000 0.409 147 A N 0.660 123.070 122.820 -0.683 0.000 1.917 147 A HA -0.305 4.015 4.320 -0.001 0.000 0.219 147 A C 2.423 179.783 177.584 -0.373 0.000 1.182 147 A CA 2.197 53.840 52.037 -0.656 0.000 0.633 147 A CB -0.763 17.713 19.000 -0.874 0.000 0.819 147 A HN 0.408 nan 8.150 nan 0.000 0.448 148 R N -0.584 119.726 120.500 -0.316 0.000 2.092 148 R HA -0.047 4.292 4.340 -0.001 0.000 0.231 148 R C 2.283 178.495 176.300 -0.147 0.000 1.119 148 R CA 1.358 57.330 56.100 -0.214 0.000 0.970 148 R CB -0.385 29.804 30.300 -0.185 0.000 0.864 148 R HN 0.449 nan 8.270 nan 0.000 0.440 149 A N 0.389 123.126 122.820 -0.138 0.000 1.873 149 A HA -0.086 4.234 4.320 -0.001 0.000 0.215 149 A C 2.247 179.799 177.584 -0.053 0.000 1.186 149 A CA 1.501 53.490 52.037 -0.080 0.000 0.616 149 A CB -0.640 18.320 19.000 -0.067 0.000 0.823 149 A HN 0.201 nan 8.150 nan 0.000 0.442 150 V N -0.183 119.688 119.914 -0.072 0.000 2.231 150 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 150 V C 2.520 178.610 176.094 -0.007 0.000 1.054 150 V CA 2.242 64.524 62.300 -0.031 0.000 1.015 150 V CB -0.969 30.818 31.823 -0.060 0.000 0.638 150 V HN 0.360 nan 8.190 nan 0.000 0.444 151 V N -0.351 119.539 119.914 -0.039 0.000 2.720 151 V HA -0.220 3.900 4.120 -0.001 0.000 0.256 151 V C 2.160 178.258 176.094 0.006 0.000 1.082 151 V CA 1.750 64.052 62.300 0.003 0.000 1.101 151 V CB -0.690 31.105 31.823 -0.045 0.000 0.693 151 V HN 0.641 nan 8.190 nan 0.000 0.479 152 E N -0.635 119.556 120.200 -0.014 0.000 2.479 152 E HA 0.217 4.566 4.350 -0.001 0.000 0.193 152 E C 1.743 178.350 176.600 0.012 0.000 1.049 152 E CA 0.527 56.924 56.400 -0.005 0.000 0.870 152 E CB 0.353 30.041 29.700 -0.020 0.000 0.944 152 E HN 0.629 nan 8.360 nan 0.000 0.492 153 G N 1.877 110.692 108.800 0.024 0.000 2.176 153 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.253 153 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.253 153 G C 0.993 175.915 174.900 0.038 0.000 0.979 153 G CA 0.376 45.499 45.100 0.038 0.000 0.641 153 G HN 0.256 nan 8.290 nan 0.000 0.530 154 R N -0.635 119.881 120.500 0.025 0.000 2.240 154 R HA 0.427 4.766 4.340 -0.001 0.000 0.203 154 R C 0.866 177.192 176.300 0.044 0.000 1.011 154 R CA 0.640 56.757 56.100 0.027 0.000 1.007 154 R CB 0.183 30.489 30.300 0.010 0.000 0.911 154 R HN 0.436 nan 8.270 nan 0.000 0.468 155 L N -0.767 120.486 121.223 0.049 0.000 2.376 155 L HA 0.256 4.595 4.340 -0.001 0.000 0.258 155 L C 0.678 177.609 176.870 0.101 0.000 1.013 155 L CA -0.780 54.108 54.840 0.081 0.000 0.822 155 L CB 2.398 44.498 42.059 0.068 0.000 1.388 155 L HN -0.173 nan 8.230 nan 0.000 0.413 156 Q N 0.175 120.063 119.800 0.147 0.000 2.084 156 Q HA 0.159 4.498 4.340 -0.001 0.000 0.194 156 Q C -0.243 175.850 176.000 0.155 0.000 0.969 156 Q CA 0.953 56.873 55.803 0.195 0.000 0.829 156 Q CB 0.801 29.698 28.738 0.265 0.000 0.904 156 Q HN 0.410 nan 8.270 nan 0.000 0.464 157 V N -1.126 118.853 119.914 0.108 0.000 3.048 157 V HA 0.780 4.899 4.120 -0.001 0.000 0.303 157 V C -2.162 173.961 176.094 0.047 0.000 1.214 157 V CA -0.445 61.808 62.300 -0.080 0.000 0.984 157 V CB 2.112 33.721 31.823 -0.358 0.000 1.054 157 V HN 0.177 nan 8.190 nan 0.000 0.430 158 A N 5.191 128.011 122.820 0.001 0.000 2.574 158 A HA 0.936 5.255 4.320 -0.001 0.000 0.297 158 A C -1.201 176.528 177.584 0.242 0.000 1.062 158 A CA -0.466 51.678 52.037 0.178 0.000 0.686 158 A CB 2.013 21.134 19.000 0.203 0.000 1.285 158 A HN 1.196 nan 8.150 nan 0.000 0.403 159 K N 0.236 120.752 120.400 0.193 0.000 2.508 159 K HA 0.830 5.149 4.320 -0.001 0.000 0.260 159 K C -1.868 174.682 176.600 -0.083 0.000 0.949 159 K CA -0.800 55.497 56.287 0.017 0.000 0.834 159 K CB 2.352 34.675 32.500 -0.296 0.000 1.365 159 K HN 0.935 nan 8.250 nan 0.000 0.437 160 V N 0.915 120.613 119.914 -0.361 0.000 2.735 160 V HA 0.329 4.448 4.120 -0.001 0.000 0.310 160 V C -0.676 175.274 176.094 -0.239 0.000 1.061 160 V CA -0.515 61.551 62.300 -0.390 0.000 0.913 160 V CB 2.114 33.329 31.823 -1.014 0.000 1.005 160 V HN 0.979 nan 8.190 nan 0.000 0.428 161 S N 8.336 123.868 115.700 -0.280 0.000 2.575 161 S HA 0.206 4.675 4.470 -0.001 0.000 0.295 161 S C -2.288 172.030 174.600 -0.470 0.000 1.267 161 S CA -0.259 57.594 58.200 -0.577 0.000 1.074 161 S CB 0.528 63.468 63.200 -0.433 0.000 0.829 161 S HN 0.778 nan 8.310 nan 0.000 0.497 162 P HA 0.182 nan 4.420 nan 0.000 0.276 162 P C -0.478 176.634 177.300 -0.313 0.000 1.261 162 P CA -0.776 62.101 63.100 -0.372 0.000 0.800 162 P CB 0.584 32.064 31.700 -0.367 0.000 1.066 163 R N 0.526 120.888 120.500 -0.231 0.000 2.489 163 R HA 0.391 4.731 4.340 -0.001 0.000 0.287 163 R C -0.111 176.082 176.300 -0.179 0.000 1.053 163 R CA -0.161 55.833 56.100 -0.177 0.000 1.036 163 R CB -0.113 30.113 30.300 -0.124 0.000 0.966 163 R HN 0.562 nan 8.270 nan 0.000 0.432 164 A N 3.980 126.708 122.820 -0.155 0.000 2.293 164 A HA 0.235 4.554 4.320 -0.001 0.000 0.302 164 A C 0.608 178.156 177.584 -0.061 0.000 1.119 164 A CA -0.618 51.346 52.037 -0.122 0.000 0.823 164 A CB 0.868 19.799 19.000 -0.115 0.000 1.097 164 A HN 0.930 nan 8.150 nan 0.000 0.491 165 K N 0.781 121.173 120.400 -0.014 0.000 2.063 165 K HA -0.161 4.159 4.320 -0.001 0.000 0.208 165 K C 0.805 177.398 176.600 -0.012 0.000 1.048 165 K CA 1.792 58.081 56.287 0.004 0.000 0.928 165 K CB -0.002 32.520 32.500 0.037 0.000 0.713 165 K HN 0.799 nan 8.250 nan 0.000 0.442 166 E N 0.885 121.075 120.200 -0.016 0.000 2.438 166 E HA 0.011 4.360 4.350 -0.001 0.000 0.192 166 E C 0.822 177.402 176.600 -0.034 0.000 1.110 166 E CA -0.068 56.319 56.400 -0.023 0.000 0.893 166 E CB -0.215 29.472 29.700 -0.021 0.000 0.990 166 E HN 0.395 nan 8.360 nan 0.000 0.490 167 G N 1.059 109.834 108.800 -0.041 0.000 2.578 167 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.313 167 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.313 167 G C 0.592 175.461 174.900 -0.052 0.000 1.324 167 G CA -0.028 45.043 45.100 -0.049 0.000 0.955 167 G HN 0.827 nan 8.290 nan 0.000 0.541 168 G N -2.095 106.676 108.800 -0.047 0.000 2.660 168 G HA2 0.157 4.116 3.960 -0.001 0.000 0.247 168 G HA3 0.157 4.116 3.960 -0.001 0.000 0.247 168 G C 0.003 174.877 174.900 -0.043 0.000 1.328 168 G CA 0.458 45.531 45.100 -0.044 0.000 0.884 168 G HN 1.173 nan 8.290 nan 0.000 0.531 169 R N 0.171 120.655 120.500 -0.026 0.000 2.594 169 R HA 0.391 4.730 4.340 -0.001 0.000 0.272 169 R C 0.325 176.627 176.300 0.004 0.000 1.074 169 R CA 0.081 56.182 56.100 0.001 0.000 1.105 169 R CB 0.516 30.843 30.300 0.045 0.000 1.008 169 R HN 0.611 nan 8.270 nan 0.000 0.472 170 Q N 0.689 120.479 119.800 -0.018 0.000 2.309 170 Q HA 0.358 4.697 4.340 -0.001 0.000 0.264 170 Q C -1.034 174.933 176.000 -0.054 0.000 1.008 170 Q CA -0.647 55.116 55.803 -0.066 0.000 0.853 170 Q CB 2.763 31.422 28.738 -0.132 0.000 1.314 170 Q HN 0.296 nan 8.270 nan 0.000 0.448 171 V N 4.078 123.942 119.914 -0.082 0.000 2.567 171 V HA 0.463 4.583 4.120 -0.001 0.000 0.289 171 V C -0.689 175.364 176.094 -0.069 0.000 1.049 171 V CA -0.326 61.891 62.300 -0.139 0.000 0.969 171 V CB 0.853 32.604 31.823 -0.119 0.000 0.995 171 V HN 0.625 nan 8.190 nan 0.000 0.471 172 I N 5.662 126.183 120.570 -0.082 0.000 2.493 172 I HA 0.478 4.647 4.170 -0.001 0.000 0.298 172 I C -0.687 175.420 176.117 -0.016 0.000 0.998 172 I CA -0.452 60.850 61.300 0.002 0.000 1.137 172 I CB 1.744 39.789 38.000 0.075 0.000 1.310 172 I HN 0.506 nan 8.210 nan 0.000 0.445 173 C N 5.358 124.656 119.300 -0.003 0.000 2.369 173 C HA 0.606 5.066 4.460 -0.001 0.000 0.322 173 C C -0.025 174.944 174.990 -0.036 0.000 1.258 173 C CA -0.692 58.254 59.018 -0.120 0.000 1.487 173 C CB 1.212 28.793 27.740 -0.265 0.000 2.165 173 C HN 0.438 nan 8.230 nan 0.000 0.483 174 V N 3.815 123.695 119.914 -0.056 0.000 2.407 174 V HA 0.333 4.452 4.120 -0.001 0.000 0.291 174 V C -0.858 175.227 176.094 -0.016 0.000 1.018 174 V CA -0.490 61.857 62.300 0.079 0.000 0.842 174 V CB 0.767 32.697 31.823 0.178 0.000 0.996 174 V HN 0.781 nan 8.190 nan 0.000 0.426 175 Y N 2.910 123.250 120.300 0.068 0.000 2.299 175 Y HA 0.541 5.090 4.550 -0.001 0.000 0.326 175 Y C 1.059 177.051 175.900 0.155 0.000 1.164 175 Y CA -0.031 58.109 58.100 0.067 0.000 1.234 175 Y CB 1.731 40.227 38.460 0.061 0.000 1.219 175 Y HN 0.717 nan 8.280 nan 0.000 0.497 176 T N -2.348 112.395 114.554 0.314 0.000 2.908 176 T HA 0.272 4.621 4.350 -0.001 0.000 0.290 176 T C 0.257 175.127 174.700 0.283 0.000 1.034 176 T CA -0.802 61.475 62.100 0.296 0.000 1.010 176 T CB 1.572 70.604 68.868 0.274 0.000 1.068 176 T HN 0.597 nan 8.240 nan 0.000 0.481 177 D N -0.060 120.464 120.400 0.207 0.000 2.277 177 D HA 0.091 4.731 4.640 -0.001 0.000 0.208 177 D C 0.089 176.473 176.300 0.140 0.000 0.962 177 D CA 0.468 54.568 54.000 0.166 0.000 0.865 177 D CB 0.119 40.982 40.800 0.104 0.000 0.939 177 D HN 0.562 nan 8.370 nan 0.000 0.510 178 D N -0.596 119.879 120.400 0.126 0.000 2.478 178 D HA 0.059 4.698 4.640 -0.001 0.000 0.240 178 D C -0.025 176.309 176.300 0.057 0.000 1.364 178 D CA -0.812 53.213 54.000 0.042 0.000 0.987 178 D CB 0.536 41.320 40.800 -0.026 0.000 1.328 178 D HN 0.006 nan 8.370 nan 0.000 0.584 179 F N 2.166 122.169 119.950 0.089 0.000 2.604 179 F HA 0.039 4.565 4.527 -0.001 0.000 0.298 179 F C 1.778 177.598 175.800 0.033 0.000 1.131 179 F CA 1.140 59.174 58.000 0.058 0.000 1.457 179 F CB -0.708 38.388 39.000 0.160 0.000 1.095 179 F HN 0.265 nan 8.300 nan 0.000 0.574 180 T N -2.969 111.358 114.554 -0.377 0.000 3.081 180 T HA -0.003 4.346 4.350 -0.001 0.000 0.255 180 T C 0.582 175.236 174.700 -0.077 0.000 1.113 180 T CA 0.371 62.344 62.100 -0.212 0.000 1.082 180 T CB -0.672 67.982 68.868 -0.357 0.000 0.939 180 T HN 0.246 nan 8.240 nan 0.000 0.506 181 D N 1.275 121.626 120.400 -0.082 0.000 2.483 181 D HA 0.241 4.881 4.640 -0.001 0.000 0.220 181 D C 1.315 177.565 176.300 -0.084 0.000 1.173 181 D CA -0.483 53.480 54.000 -0.061 0.000 0.964 181 D CB 0.364 41.136 40.800 -0.047 0.000 1.046 181 D HN 0.233 nan 8.370 nan 0.000 0.517 182 R N 1.643 122.092 120.500 -0.085 0.000 2.117 182 R HA -0.179 4.161 4.340 -0.001 0.000 0.243 182 R C 1.796 178.011 176.300 -0.143 0.000 1.143 182 R CA 0.951 56.954 56.100 -0.163 0.000 0.968 182 R CB -0.176 30.069 30.300 -0.093 0.000 0.863 182 R HN 0.376 nan 8.270 nan 0.000 0.444 183 L N 0.347 121.526 121.223 -0.074 0.000 2.093 183 L HA -0.016 4.323 4.340 -0.001 0.000 0.208 183 L C 2.138 178.990 176.870 -0.030 0.000 1.085 183 L CA 1.969 56.783 54.840 -0.044 0.000 0.755 183 L CB -0.809 41.236 42.059 -0.023 0.000 0.904 183 L HN 0.165 nan 8.230 nan 0.000 0.435 184 G N -0.999 107.782 108.800 -0.032 0.000 2.446 184 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.217 184 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.217 184 G C 1.537 176.449 174.900 0.019 0.000 1.168 184 G CA 1.108 46.210 45.100 0.004 0.000 0.771 184 G HN 0.307 nan 8.290 nan 0.000 0.551 185 V N 0.979 120.845 119.914 -0.080 0.000 2.287 185 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 185 V C 2.949 179.129 176.094 0.145 0.000 1.053 185 V CA 1.718 63.950 62.300 -0.113 0.000 1.027 185 V CB -0.509 30.927 31.823 -0.646 0.000 0.646 185 V HN 0.346 nan 8.190 nan 0.000 0.447 186 L N -0.589 120.644 121.223 0.018 0.000 2.046 186 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 186 L C 2.588 179.493 176.870 0.059 0.000 1.077 186 L CA 1.757 56.625 54.840 0.047 0.000 0.747 186 L CB -0.582 41.471 42.059 -0.009 0.000 0.896 186 L HN 0.364 nan 8.230 nan 0.000 0.432 187 E N -0.073 120.159 120.200 0.053 0.000 2.058 187 E HA -0.274 4.076 4.350 -0.001 0.000 0.194 187 E C 2.276 178.920 176.600 0.074 0.000 0.997 187 E CA 1.329 57.759 56.400 0.051 0.000 0.801 187 E CB -0.176 29.552 29.700 0.046 0.000 0.746 187 E HN 0.503 nan 8.360 nan 0.000 0.450 188 A N 1.270 124.177 122.820 0.145 0.000 1.892 188 A HA -0.322 3.997 4.320 -0.001 0.000 0.218 188 A C 1.925 179.537 177.584 0.047 0.000 1.188 188 A CA 2.222 54.373 52.037 0.190 0.000 0.631 188 A CB -0.858 18.393 19.000 0.419 0.000 0.822 188 A HN 0.380 nan 8.150 nan 0.000 0.447 189 D N -1.032 119.355 120.400 -0.021 0.000 2.123 189 D HA -0.167 4.473 4.640 -0.001 0.000 0.196 189 D C 2.105 178.302 176.300 -0.170 0.000 0.992 189 D CA 1.831 55.628 54.000 -0.340 0.000 0.833 189 D CB -0.120 40.506 40.800 -0.291 0.000 0.954 189 D HN 0.352 nan 8.370 nan 0.000 0.455 190 S N -1.235 114.428 115.700 -0.061 0.000 2.382 190 S HA -0.098 4.371 4.470 -0.001 0.000 0.228 190 S C 2.024 176.611 174.600 -0.023 0.000 1.027 190 S CA 1.283 59.467 58.200 -0.027 0.000 0.991 190 S CB -0.497 62.702 63.200 -0.003 0.000 0.823 190 S HN 0.422 nan 8.310 nan 0.000 0.469 191 A N 1.066 123.876 122.820 -0.018 0.000 1.968 191 A HA 0.109 4.429 4.320 -0.001 0.000 0.217 191 A C 2.029 179.588 177.584 -0.041 0.000 1.169 191 A CA 1.065 53.091 52.037 -0.018 0.000 0.638 191 A CB -0.612 18.388 19.000 0.001 0.000 0.812 191 A HN 0.614 nan 8.150 nan 0.000 0.446 192 I N -0.675 119.855 120.570 -0.067 0.000 2.179 192 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 192 I C 2.577 178.637 176.117 -0.096 0.000 1.088 192 I CA 1.060 62.305 61.300 -0.093 0.000 1.357 192 I CB -0.282 37.623 38.000 -0.159 0.000 1.051 192 I HN 0.176 nan 8.210 nan 0.000 0.409 193 R N 1.044 121.491 120.500 -0.088 0.000 2.096 193 R HA -0.032 4.308 4.340 -0.001 0.000 0.235 193 R C 2.244 178.518 176.300 -0.044 0.000 1.127 193 R CA 1.415 57.476 56.100 -0.066 0.000 0.968 193 R CB -1.195 29.143 30.300 0.063 0.000 0.861 193 R HN 0.380 nan 8.270 nan 0.000 0.440 194 A N 0.967 123.773 122.820 -0.023 0.000 2.067 194 A HA 0.056 4.375 4.320 -0.001 0.000 0.219 194 A C 2.058 179.625 177.584 -0.028 0.000 1.158 194 A CA 1.380 53.408 52.037 -0.015 0.000 0.661 194 A CB -0.294 18.701 19.000 -0.009 0.000 0.801 194 A HN 0.295 nan 8.150 nan 0.000 0.452 195 A N -1.839 120.954 122.820 -0.045 0.000 2.238 195 A HA 0.420 4.740 4.320 -0.001 0.000 0.208 195 A C 1.670 179.248 177.584 -0.010 0.000 1.177 195 A CA 1.167 53.175 52.037 -0.047 0.000 0.804 195 A CB -0.712 18.249 19.000 -0.066 0.000 0.823 195 A HN 1.767 nan 8.150 nan 0.000 0.482 196 G N -1.190 107.586 108.800 -0.040 0.000 2.163 196 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.213 196 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.213 196 G C 0.034 174.851 174.900 -0.138 0.000 0.991 196 G CA 0.002 45.072 45.100 -0.049 0.000 0.653 196 G HN 0.381 nan 8.290 nan 0.000 0.518 197 I N 0.686 121.159 120.570 -0.161 0.000 2.416 197 I HA 0.342 4.512 4.170 -0.001 0.000 0.288 197 I C 1.186 177.078 176.117 -0.376 0.000 1.051 197 I CA 0.059 61.243 61.300 -0.192 0.000 1.375 197 I CB 1.264 39.195 38.000 -0.114 0.000 1.407 197 I HN 0.055 nan 8.210 nan 0.000 0.516 198 K N 4.405 124.586 120.400 -0.366 0.000 2.438 198 K HA 0.239 4.558 4.320 -0.001 0.000 0.206 198 K C -0.182 176.334 176.600 -0.141 0.000 1.081 198 K CA -0.253 55.736 56.287 -0.497 0.000 1.053 198 K CB 0.357 32.495 32.500 -0.602 0.000 0.908 198 K HN 0.610 nan 8.250 nan 0.000 0.556 199 C N 0.937 120.185 119.300 -0.087 0.000 2.553 199 C HA 0.287 4.746 4.460 -0.001 0.000 0.345 199 C C 0.783 175.788 174.990 0.026 0.000 1.369 199 C CA -1.357 57.658 59.018 -0.006 0.000 2.447 199 C CB -0.311 27.434 27.740 0.008 0.000 2.358 199 C HN 0.287 nan 8.230 nan 0.000 0.676 200 L N 1.617 122.877 121.223 0.062 0.000 2.513 200 L HA 0.310 4.650 4.340 -0.001 0.000 0.272 200 L C -0.307 176.618 176.870 0.091 0.000 1.187 200 L CA 0.676 55.568 54.840 0.086 0.000 0.895 200 L CB -0.391 41.732 42.059 0.107 0.000 1.147 200 L HN 0.509 nan 8.230 nan 0.000 0.483 201 L N 4.487 125.748 121.223 0.064 0.000 2.322 201 L HA 0.647 4.986 4.340 -0.001 0.000 0.279 201 L C 0.214 177.337 176.870 0.422 0.000 1.036 201 L CA -0.697 54.221 54.840 0.130 0.000 0.807 201 L CB 1.529 43.444 42.059 -0.241 0.000 1.226 201 L HN 0.682 nan 8.230 nan 0.000 0.433 202 T N -1.573 113.288 114.554 0.511 0.000 2.841 202 T HA 0.426 4.775 4.350 -0.001 0.000 0.283 202 T C -1.000 173.931 174.700 0.385 0.000 1.000 202 T CA -0.643 61.742 62.100 0.475 0.000 0.977 202 T CB 1.444 70.462 68.868 0.249 0.000 0.979 202 T HN 0.385 nan 8.240 nan 0.000 0.446 203 Y N 2.283 122.523 120.300 -0.100 0.000 2.341 203 Y HA 0.529 5.078 4.550 -0.001 0.000 0.340 203 Y C 0.183 175.856 175.900 -0.377 0.000 0.997 203 Y CA -0.651 57.128 58.100 -0.536 0.000 1.149 203 Y CB 0.972 38.794 38.460 -1.064 0.000 1.171 203 Y HN 0.772 nan 8.280 nan 0.000 0.494 204 K N 9.128 129.133 120.400 -0.658 0.000 2.358 204 K HA 0.449 4.768 4.320 -0.001 0.000 0.260 204 K C -2.963 173.199 176.600 -0.730 0.000 0.956 204 K CA -2.463 53.489 56.287 -0.559 0.000 0.834 204 K CB 1.393 33.668 32.500 -0.375 0.000 1.102 204 K HN 0.363 nan 8.250 nan 0.000 0.431 205 P HA 0.016 nan 4.420 nan 0.000 0.271 205 P C -0.329 176.731 177.300 -0.400 0.000 1.216 205 P CA -0.057 62.698 63.100 -0.575 0.000 0.776 205 P CB 0.828 31.932 31.700 -0.993 0.000 0.881 206 D N 1.577 121.866 120.400 -0.186 0.000 2.190 206 D HA -0.141 4.498 4.640 -0.001 0.000 0.200 206 D C 1.831 178.099 176.300 -0.054 0.000 0.992 206 D CA 0.923 54.827 54.000 -0.161 0.000 0.854 206 D CB -0.530 40.257 40.800 -0.022 0.000 0.936 206 D HN 0.122 nan 8.370 nan 0.000 0.462 207 V N 0.468 120.418 119.914 0.060 0.000 2.324 207 V HA -0.309 3.810 4.120 -0.001 0.000 0.250 207 V C 1.936 178.062 176.094 0.053 0.000 1.060 207 V CA 1.659 64.027 62.300 0.113 0.000 1.042 207 V CB -0.481 31.409 31.823 0.112 0.000 0.650 207 V HN 0.119 nan 8.190 nan 0.000 0.450 208 Y N 1.095 121.216 120.300 -0.299 0.000 2.200 208 Y HA -0.118 4.431 4.550 -0.001 0.000 0.290 208 Y C 2.822 178.481 175.900 -0.402 0.000 1.137 208 Y CA 1.635 59.506 58.100 -0.383 0.000 1.163 208 Y CB -1.670 36.563 38.460 -0.378 0.000 0.988 208 Y HN 0.307 nan 8.280 nan 0.000 0.518 209 T N -0.433 113.990 114.554 -0.218 0.000 2.674 209 T HA -0.202 4.148 4.350 -0.001 0.000 0.265 209 T C 1.672 176.263 174.700 -0.182 0.000 1.039 209 T CA 1.692 63.607 62.100 -0.308 0.000 1.150 209 T CB -0.745 67.915 68.868 -0.346 0.000 0.864 209 T HN 0.207 nan 8.240 nan 0.000 0.427 210 Y N 1.508 121.767 120.300 -0.069 0.000 2.193 210 Y HA -0.007 4.542 4.550 -0.001 0.000 0.285 210 Y C 2.073 177.917 175.900 -0.092 0.000 1.166 210 Y CA 0.573 58.646 58.100 -0.046 0.000 1.181 210 Y CB -0.747 37.687 38.460 -0.043 0.000 0.976 210 Y HN 0.181 nan 8.280 nan 0.000 0.520 211 L N -1.193 119.982 121.223 -0.079 0.000 2.599 211 L HA 0.187 4.527 4.340 -0.001 0.000 0.230 211 L C 1.735 178.523 176.870 -0.137 0.000 1.141 211 L CA 0.624 55.277 54.840 -0.312 0.000 0.877 211 L CB -0.735 40.731 42.059 -0.987 0.000 1.009 211 L HN 0.416 nan 8.230 nan 0.000 0.447 212 G N 1.262 110.037 108.800 -0.042 0.000 2.168 212 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.257 212 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.257 212 G C 0.253 175.202 174.900 0.081 0.000 0.997 212 G CA -0.074 45.100 45.100 0.124 0.000 0.708 212 G HN 0.360 nan 8.290 nan 0.000 0.520 213 I N 0.815 121.272 120.570 -0.189 0.000 2.483 213 I HA 0.317 4.486 4.170 -0.001 0.000 0.291 213 I C 0.622 176.578 176.117 -0.268 0.000 1.112 213 I CA -0.154 61.046 61.300 -0.168 0.000 1.350 213 I CB -0.001 37.727 38.000 -0.453 0.000 1.419 213 I HN 0.136 nan 8.210 nan 0.000 0.523 214 Y N 4.480 124.811 120.300 0.052 0.000 2.650 214 Y HA 0.330 4.879 4.550 -0.001 0.000 0.331 214 Y C 1.417 177.345 175.900 0.048 0.000 1.082 214 Y CA -0.924 57.206 58.100 0.050 0.000 1.171 214 Y CB 0.856 39.346 38.460 0.050 0.000 1.326 214 Y HN 0.446 nan 8.280 nan 0.000 0.513 215 R N 0.619 121.254 120.500 0.225 0.000 2.159 215 R HA 0.073 4.412 4.340 -0.001 0.000 0.237 215 R C 0.071 176.427 176.300 0.093 0.000 1.131 215 R CA 1.338 57.516 56.100 0.131 0.000 0.982 215 R CB -0.276 30.093 30.300 0.115 0.000 0.868 215 R HN 0.424 nan 8.270 nan 0.000 0.453 216 A N 1.936 124.807 122.820 0.086 0.000 2.294 216 A HA 0.412 4.731 4.320 -0.001 0.000 0.316 216 A C -1.132 176.457 177.584 0.009 0.000 1.359 216 A CA -0.736 51.315 52.037 0.023 0.000 0.956 216 A CB 0.013 19.017 19.000 0.006 0.000 1.155 216 A HN 0.711 nan 8.150 nan 0.000 0.544 217 N N 0.470 119.137 118.700 -0.056 0.000 2.494 217 N HA 0.369 5.109 4.740 -0.001 0.000 0.270 217 N C 0.320 175.625 175.510 -0.341 0.000 1.285 217 N CA -1.040 51.965 53.050 -0.075 0.000 0.812 217 N CB 0.940 39.553 38.487 0.211 0.000 1.557 217 N HN 0.284 nan 8.380 nan 0.000 0.487 218 R N -0.224 119.879 120.500 -0.662 0.000 2.105 218 R HA -0.053 4.287 4.340 -0.001 0.000 0.239 218 R C 0.258 176.146 176.300 -0.686 0.000 1.135 218 R CA 1.740 57.308 56.100 -0.887 0.000 0.967 218 R CB -0.126 29.310 30.300 -1.440 0.000 0.861 218 R HN 0.670 nan 8.270 nan 0.000 0.442 219 W N -0.052 121.214 121.300 -0.055 0.000 3.290 219 W HA 0.155 4.814 4.660 -0.001 0.000 0.287 219 W C 0.004 176.598 176.519 0.126 0.000 1.288 219 W CA -0.194 57.183 57.345 0.053 0.000 1.725 219 W CB -0.174 29.330 29.460 0.073 0.000 1.103 219 W HN 0.295 nan 8.180 nan 0.000 0.670 220 H N -0.357 118.820 119.070 0.178 0.000 2.791 220 H HA -0.151 4.404 4.556 -0.001 0.000 0.302 220 H C 0.243 175.644 175.328 0.121 0.000 1.198 220 H CA 0.757 56.874 56.048 0.115 0.000 1.145 220 H CB -1.889 27.918 29.762 0.076 0.000 1.385 220 H HN 0.136 nan 8.280 nan 0.000 0.409 221 L N 0.307 121.656 121.223 0.210 0.000 2.397 221 L HA 0.097 4.436 4.340 -0.001 0.000 0.271 221 L C 1.106 178.017 176.870 0.070 0.000 1.148 221 L CA -0.019 54.878 54.840 0.094 0.000 0.825 221 L CB 1.020 43.049 42.059 -0.050 0.000 1.117 221 L HN 0.353 nan 8.230 nan 0.000 0.456 222 C N 6.082 125.426 119.300 0.074 0.000 2.349 222 C HA 0.306 4.766 4.460 -0.001 0.000 0.348 222 C C -0.587 174.495 174.990 0.154 0.000 1.223 222 C CA -1.518 57.555 59.018 0.092 0.000 1.746 222 C CB -0.071 27.717 27.740 0.080 0.000 2.360 222 C HN 0.634 nan 8.230 nan 0.000 0.533 223 P HA 0.011 nan 4.420 nan 0.000 0.234 223 P C 0.251 177.638 177.300 0.145 0.000 1.167 223 P CA 0.903 64.183 63.100 0.301 0.000 0.763 223 P CB -0.085 31.696 31.700 0.135 0.000 0.835 224 T N 1.436 116.026 114.554 0.059 0.000 2.767 224 T HA 0.213 4.562 4.350 -0.001 0.000 0.284 224 T C 0.838 175.462 174.700 -0.127 0.000 0.973 224 T CA -0.322 61.755 62.100 -0.038 0.000 0.996 224 T CB 1.462 70.351 68.868 0.036 0.000 0.927 224 T HN -0.191 nan 8.240 nan 0.000 0.456 225 L N 3.307 124.357 121.223 -0.288 0.000 2.286 225 L HA 0.443 4.782 4.340 -0.001 0.000 0.203 225 L C -0.660 175.837 176.870 -0.620 0.000 1.068 225 L CA 1.271 55.788 54.840 -0.537 0.000 0.811 225 L CB -0.227 41.345 42.059 -0.813 0.000 0.989 225 L HN 0.598 nan 8.230 nan 0.000 0.467 226 Y N -0.403 119.847 120.300 -0.084 0.000 2.536 226 Y HA 0.618 5.168 4.550 -0.001 0.000 0.347 226 Y C -0.151 175.861 175.900 0.186 0.000 1.000 226 Y CA -1.227 56.867 58.100 -0.011 0.000 1.051 226 Y CB 1.200 39.555 38.460 -0.175 0.000 1.259 226 Y HN -0.023 nan 8.280 nan 0.000 0.468 227 E N 0.888 121.379 120.200 0.485 0.000 2.272 227 E HA 0.569 4.918 4.350 -0.001 0.000 0.269 227 E C -1.664 175.181 176.600 0.408 0.000 0.877 227 E CA -0.601 56.068 56.400 0.448 0.000 0.755 227 E CB 2.036 31.889 29.700 0.254 0.000 1.192 227 E HN 0.527 nan 8.360 nan 0.000 0.422 228 S N 3.331 119.199 115.700 0.280 0.000 2.659 228 S HA 0.482 4.951 4.470 -0.001 0.000 0.312 228 S C -1.038 173.595 174.600 0.055 0.000 1.114 228 S CA -0.792 57.447 58.200 0.065 0.000 1.063 228 S CB 0.802 63.844 63.200 -0.264 0.000 0.996 228 S HN 0.520 nan 8.310 nan 0.000 0.478 229 R N 3.893 124.433 120.500 0.067 0.000 2.294 229 R HA 0.526 4.866 4.340 -0.001 0.000 0.319 229 R C -1.199 175.152 176.300 0.085 0.000 0.984 229 R CA -0.640 55.507 56.100 0.078 0.000 0.861 229 R CB 0.304 30.640 30.300 0.060 0.000 1.104 229 R HN 0.566 nan 8.270 nan 0.000 0.451 230 F N 2.933 122.867 119.950 -0.026 0.000 2.399 230 F HA 0.292 4.818 4.527 -0.001 0.000 0.342 230 F C -0.248 175.543 175.800 -0.015 0.000 1.106 230 F CA 0.345 58.327 58.000 -0.030 0.000 1.196 230 F CB 1.067 40.045 39.000 -0.036 0.000 1.163 230 F HN 0.489 nan 8.300 nan 0.000 0.547 231 Q N 6.591 125.951 119.800 -0.735 0.000 2.357 231 Q HA 0.408 4.747 4.340 -0.001 0.000 0.266 231 Q C -0.967 174.709 176.000 -0.540 0.000 1.021 231 Q CA -0.611 54.921 55.803 -0.450 0.000 0.784 231 Q CB 2.147 30.696 28.738 -0.314 0.000 1.243 231 Q HN 0.632 nan 8.270 nan 0.000 0.465 232 L N 0.241 121.371 121.223 -0.155 0.000 2.439 232 L HA 0.524 4.864 4.340 -0.001 0.000 0.259 232 L C 1.237 178.087 176.870 -0.034 0.000 1.129 232 L CA 0.379 55.220 54.840 0.002 0.000 0.803 232 L CB 0.755 42.887 42.059 0.121 0.000 1.161 232 L HN 0.991 nan 8.230 nan 0.000 0.462 233 G N -0.224 108.579 108.800 0.006 0.000 2.238 233 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.217 233 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.217 233 G C 0.858 175.751 174.900 -0.011 0.000 0.996 233 G CA -0.036 45.063 45.100 -0.000 0.000 0.632 233 G HN 1.460 nan 8.290 nan 0.000 0.503 234 G N -1.014 107.768 108.800 -0.031 0.000 2.176 234 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.253 234 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.253 234 G C 0.778 175.659 174.900 -0.032 0.000 0.979 234 G CA 1.105 46.189 45.100 -0.027 0.000 0.641 234 G HN 1.658 nan 8.290 nan 0.000 0.530 235 S N -0.164 115.512 115.700 -0.040 0.000 2.593 235 S HA 0.738 5.207 4.470 -0.001 0.000 0.236 235 S C 0.645 175.216 174.600 -0.049 0.000 0.991 235 S CA 0.934 59.113 58.200 -0.036 0.000 0.963 235 S CB 0.604 63.789 63.200 -0.026 0.000 0.865 235 S HN 1.666 nan 8.310 nan 0.000 0.488 236 A N 1.205 123.981 122.820 -0.074 0.000 2.593 236 A HA 0.726 5.045 4.320 -0.001 0.000 0.290 236 A C -0.934 176.577 177.584 -0.121 0.000 1.126 236 A CA -0.948 51.033 52.037 -0.092 0.000 0.695 236 A CB 1.029 19.963 19.000 -0.110 0.000 1.290 236 A HN 0.307 nan 8.150 nan 0.000 0.414 237 R N 0.527 120.955 120.500 -0.121 0.000 2.389 237 R HA 0.358 4.697 4.340 -0.001 0.000 0.295 237 R C 1.589 177.744 176.300 -0.243 0.000 1.075 237 R CA 0.471 56.492 56.100 -0.133 0.000 1.005 237 R CB 0.724 30.972 30.300 -0.087 0.000 0.987 237 R HN 1.047 nan 8.270 nan 0.000 0.452 238 G N 2.107 110.735 108.800 -0.287 0.000 2.863 238 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.248 238 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.248 238 G C 0.428 174.961 174.900 -0.612 0.000 1.155 238 G CA 1.008 45.776 45.100 -0.553 0.000 0.752 238 G HN 0.531 nan 8.290 nan 0.000 0.666 239 S N -0.762 114.802 115.700 -0.227 0.000 2.472 239 S HA 0.620 5.089 4.470 -0.001 0.000 0.303 239 S C -0.248 174.303 174.600 -0.082 0.000 1.099 239 S CA -0.722 57.416 58.200 -0.104 0.000 1.077 239 S CB 1.507 64.698 63.200 -0.013 0.000 1.031 239 S HN 0.498 nan 8.310 nan 0.000 0.487 240 R N 3.820 124.292 120.500 -0.047 0.000 2.358 240 R HA 0.527 4.867 4.340 -0.001 0.000 0.309 240 R C -1.758 174.566 176.300 0.040 0.000 1.026 240 R CA -0.384 55.709 56.100 -0.012 0.000 0.909 240 R CB 0.631 30.919 30.300 -0.019 0.000 1.153 240 R HN 0.453 nan 8.270 nan 0.000 0.515 241 V N 6.740 126.689 119.914 0.058 0.000 2.350 241 V HA 0.334 4.453 4.120 -0.001 0.000 0.276 241 V C 0.057 176.240 176.094 0.148 0.000 1.028 241 V CA -0.611 61.767 62.300 0.129 0.000 0.860 241 V CB 1.279 33.172 31.823 0.118 0.000 0.990 241 V HN 0.637 nan 8.190 nan 0.000 0.453 242 L N 3.890 125.231 121.223 0.197 0.000 2.307 242 L HA 0.534 4.874 4.340 -0.001 0.000 0.284 242 L C -0.118 176.910 176.870 0.264 0.000 1.023 242 L CA -0.567 54.381 54.840 0.181 0.000 0.810 242 L CB 1.790 43.931 42.059 0.136 0.000 1.231 242 L HN 0.543 nan 8.230 nan 0.000 0.423 243 D N 2.569 123.113 120.400 0.240 0.000 2.365 243 D HA 0.147 4.786 4.640 -0.001 0.000 0.237 243 D C 0.907 177.248 176.300 0.068 0.000 1.190 243 D CA -0.151 53.989 54.000 0.233 0.000 0.867 243 D CB 1.032 41.985 40.800 0.255 0.000 1.050 243 D HN 0.389 nan 8.370 nan 0.000 0.491 244 R N 2.619 123.114 120.500 -0.009 0.000 2.153 244 R HA 0.052 4.391 4.340 -0.001 0.000 0.218 244 R C 1.974 178.263 176.300 -0.020 0.000 1.072 244 R CA 1.046 57.145 56.100 -0.002 0.000 0.990 244 R CB 0.099 30.399 30.300 0.001 0.000 0.889 244 R HN 0.476 nan 8.270 nan 0.000 0.452 245 A N 1.331 124.110 122.820 -0.068 0.000 1.930 245 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 245 A C 1.525 179.107 177.584 -0.002 0.000 1.175 245 A CA 1.396 53.410 52.037 -0.038 0.000 0.627 245 A CB -0.145 18.815 19.000 -0.067 0.000 0.815 245 A HN 0.229 nan 8.150 nan 0.000 0.443 246 N N -1.079 117.625 118.700 0.007 0.000 2.294 246 N HA 0.016 4.755 4.740 -0.001 0.000 0.186 246 N C -0.503 175.028 175.510 0.035 0.000 1.107 246 N CA 0.469 53.536 53.050 0.028 0.000 0.884 246 N CB -0.098 38.414 38.487 0.042 0.000 1.030 246 N HN 0.517 nan 8.380 nan 0.000 0.482 247 N N -0.107 118.617 118.700 0.039 0.000 2.726 247 N HA -0.136 4.604 4.740 -0.001 0.000 0.253 247 N C -1.726 173.812 175.510 0.048 0.000 1.059 247 N CA 0.200 53.275 53.050 0.043 0.000 0.701 247 N CB -0.851 37.656 38.487 0.034 0.000 0.899 247 N HN -0.084 nan 8.380 nan 0.000 0.548 248 V N 0.423 120.375 119.914 0.063 0.000 2.531 248 V HA 0.237 4.356 4.120 -0.001 0.000 0.301 248 V C 0.280 176.419 176.094 0.075 0.000 1.034 248 V CA -0.697 61.641 62.300 0.063 0.000 0.865 248 V CB 1.975 33.839 31.823 0.069 0.000 0.995 248 V HN 0.155 nan 8.190 nan 0.000 0.424 249 E N 4.185 124.419 120.200 0.057 0.000 2.217 249 E HA 0.223 4.572 4.350 -0.001 0.000 0.279 249 E C 0.475 177.104 176.600 0.049 0.000 1.068 249 E CA -0.233 56.200 56.400 0.056 0.000 0.882 249 E CB 0.991 30.713 29.700 0.037 0.000 1.039 249 E HN 0.567 nan 8.360 nan 0.000 0.418 250 L N 2.995 124.252 121.223 0.056 0.000 2.675 250 L HA -0.007 4.333 4.340 -0.001 0.000 0.238 250 L C 0.413 177.294 176.870 0.018 0.000 1.155 250 L CA 0.045 54.903 54.840 0.030 0.000 0.881 250 L CB -1.266 40.800 42.059 0.011 0.000 1.008 250 L HN 0.662 nan 8.230 nan 0.000 0.443 251 T N 0.000 114.567 114.554 0.021 0.000 3.816 251 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 251 T CA 0.000 62.104 62.100 0.007 0.000 1.349 251 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 251 T HN 0.000 nan 8.240 nan 0.000 0.658