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 3a2z_1_A DATA FIRST_RESID 8 DATA SEQUENCE QDAPFGTLLG YAPGGVAIYS SDYSSLDPQE YEDDAVFRSY IDDEYMGHKW DATA SEQUENCE QCVEFARRFL FLNYGVVFTD VGMAWEIFSL RFLREVVNDN ILPLQAFPNG DATA SEQUENCE SPRAPVAGAL LIWDKGGEFK DTGHVAIITQ LHGNKVRIAE QNVIHSPLPQ DATA SEQUENCE GQQWTRELEM VVENGCYTLK DTFDDTTILG WMIQTEDTEY 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.009 176.000 0.014 0.000 1.003 8 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 8 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 9 D N 1.195 121.611 120.400 0.027 0.000 2.399 9 D HA 0.432 5.105 4.640 0.055 0.000 0.241 9 D C -0.149 176.171 176.300 0.034 0.000 1.133 9 D CA 0.353 54.382 54.000 0.049 0.000 0.890 9 D CB 0.907 41.737 40.800 0.051 0.000 1.201 9 D HN 0.561 nan 8.370 nan 0.000 0.432 10 A N 2.733 125.582 122.820 0.048 0.000 2.281 10 A HA 0.638 4.991 4.320 0.055 0.000 0.329 10 A C -2.348 175.269 177.584 0.055 0.000 1.122 10 A CA -1.339 50.721 52.037 0.039 0.000 0.850 10 A CB 0.390 19.405 19.000 0.025 0.000 1.207 10 A HN 0.328 nan 8.150 nan 0.000 0.495 11 P HA 0.111 nan 4.420 nan 0.000 0.269 11 P C -0.221 177.181 177.300 0.171 0.000 1.217 11 P CA -0.059 63.108 63.100 0.111 0.000 0.783 11 P CB 0.157 31.921 31.700 0.107 0.000 0.898 12 F N 1.762 121.764 119.950 0.086 0.000 2.623 12 F HA 0.209 4.769 4.527 0.055 0.000 0.386 12 F C 1.553 177.484 175.800 0.218 0.000 1.068 12 F CA 1.950 60.054 58.000 0.172 0.000 1.265 12 F CB -0.376 38.735 39.000 0.185 0.000 1.026 12 F HN 0.663 nan 8.300 nan 0.000 0.568 13 G N 2.908 111.445 108.800 -0.438 0.000 2.179 13 G HA2 -0.274 3.719 3.960 0.055 0.000 0.260 13 G HA3 -0.274 3.719 3.960 0.055 0.000 0.260 13 G C 0.341 175.106 174.900 -0.225 0.000 0.977 13 G CA 0.213 45.057 45.100 -0.427 0.000 0.641 13 G HN 0.897 nan 8.290 nan 0.000 0.533 14 T N 1.320 115.827 114.554 -0.077 0.000 2.901 14 T HA 0.416 4.799 4.350 0.055 0.000 0.301 14 T C 0.517 175.203 174.700 -0.024 0.000 1.012 14 T CA -0.054 62.034 62.100 -0.021 0.000 1.135 14 T CB 1.598 70.464 68.868 -0.004 0.000 0.936 14 T HN 0.647 nan 8.240 nan 0.000 0.539 15 L N 4.986 126.192 121.223 -0.028 0.000 2.477 15 L HA 0.178 4.551 4.340 0.055 0.000 0.272 15 L C 0.627 177.343 176.870 -0.256 0.000 1.157 15 L CA 0.486 55.189 54.840 -0.228 0.000 0.889 15 L CB -0.125 41.799 42.059 -0.225 0.000 1.158 15 L HN 0.695 nan 8.230 nan 0.000 0.473 16 L N 5.042 126.062 121.223 -0.338 0.000 2.556 16 L HA 0.503 4.876 4.340 0.055 0.000 0.226 16 L C 1.051 177.754 176.870 -0.280 0.000 1.089 16 L CA 0.366 55.054 54.840 -0.252 0.000 0.864 16 L CB -0.374 41.553 42.059 -0.220 0.000 1.067 16 L HN 0.885 nan 8.230 nan 0.000 0.477 17 G N -1.328 107.218 108.800 -0.423 0.000 2.345 17 G HA2 0.202 4.195 3.960 0.055 0.000 0.285 17 G HA3 0.202 4.195 3.960 0.055 0.000 0.285 17 G C -2.176 172.390 174.900 -0.558 0.000 1.297 17 G CA -0.703 44.181 45.100 -0.361 0.000 0.875 17 G HN -0.181 nan 8.290 nan 0.000 0.506 18 Y N -0.012 120.234 120.300 -0.089 0.000 2.477 18 Y HA 0.717 5.299 4.550 0.054 0.000 0.347 18 Y C 0.719 176.662 175.900 0.072 0.000 0.981 18 Y CA -0.023 58.069 58.100 -0.013 0.000 1.033 18 Y CB 2.300 40.757 38.460 -0.006 0.000 1.245 18 Y HN 0.934 nan 8.280 nan 0.000 0.455 19 A N 3.196 126.244 122.820 0.380 0.000 2.257 19 A HA 0.695 5.048 4.320 0.055 0.000 0.289 19 A C -2.716 175.117 177.584 0.416 0.000 1.095 19 A CA -1.952 50.355 52.037 0.451 0.000 0.836 19 A CB -0.021 19.437 19.000 0.763 0.000 1.111 19 A HN 0.485 nan 8.150 nan 0.000 0.497 20 P HA 0.239 nan 4.420 nan 0.000 0.265 20 P C 0.859 178.246 177.300 0.145 0.000 1.187 20 P CA 2.167 65.430 63.100 0.272 0.000 0.766 20 P CB 0.507 32.396 31.700 0.314 0.000 0.820 21 G N 2.257 111.070 108.800 0.021 0.000 2.176 21 G HA2 -0.087 3.905 3.960 0.055 0.000 0.253 21 G HA3 -0.087 3.905 3.960 0.055 0.000 0.253 21 G C 0.728 175.583 174.900 -0.075 0.000 0.979 21 G CA 0.272 45.317 45.100 -0.092 0.000 0.641 21 G HN 1.054 nan 8.290 nan 0.000 0.530 22 G N -1.855 106.938 108.800 -0.012 0.000 2.212 22 G HA2 0.061 4.054 3.960 0.055 0.000 0.255 22 G HA3 0.061 4.054 3.960 0.055 0.000 0.255 22 G C 0.191 175.195 174.900 0.173 0.000 1.062 22 G CA 0.463 45.535 45.100 -0.048 0.000 0.815 22 G HN 1.642 nan 8.290 nan 0.000 0.497 23 V N 0.843 120.917 119.914 0.267 0.000 2.348 23 V HA 0.679 4.832 4.120 0.055 0.000 0.270 23 V C 1.077 177.391 176.094 0.368 0.000 1.037 23 V CA -0.372 62.100 62.300 0.287 0.000 0.872 23 V CB 0.953 32.920 31.823 0.241 0.000 1.002 23 V HN 1.149 nan 8.190 nan 0.000 0.464 24 A N 6.609 129.532 122.820 0.173 0.000 2.498 24 A HA 0.564 4.917 4.320 0.055 0.000 0.239 24 A C -0.201 177.152 177.584 -0.386 0.000 1.068 24 A CA 0.070 51.873 52.037 -0.390 0.000 0.766 24 A CB -0.021 18.542 19.000 -0.728 0.000 1.003 24 A HN 0.786 nan 8.150 nan 0.000 0.497 25 I N 1.950 122.145 120.570 -0.624 0.000 2.362 25 I HA 0.348 4.551 4.170 0.055 0.000 0.289 25 I C -1.045 174.641 176.117 -0.719 0.000 0.994 25 I CA -0.203 60.802 61.300 -0.491 0.000 1.158 25 I CB 1.122 38.874 38.000 -0.412 0.000 1.315 25 I HN 0.644 nan 8.210 nan 0.000 0.451 26 Y N 3.369 123.462 120.300 -0.345 0.000 2.487 26 Y HA 0.362 4.945 4.550 0.055 0.000 0.337 26 Y C 0.790 176.535 175.900 -0.259 0.000 1.076 26 Y CA -0.697 57.102 58.100 -0.502 0.000 1.115 26 Y CB 1.829 39.570 38.460 -1.199 0.000 1.235 26 Y HN 0.474 nan 8.280 nan 0.000 0.468 27 S N 0.464 116.150 115.700 -0.024 0.000 2.562 27 S HA 0.095 4.598 4.470 0.055 0.000 0.281 27 S C 0.400 175.138 174.600 0.230 0.000 1.333 27 S CA -0.292 58.005 58.200 0.162 0.000 1.052 27 S CB 0.229 63.497 63.200 0.115 0.000 0.884 27 S HN 0.717 nan 8.310 nan 0.000 0.506 28 S N 2.303 118.328 115.700 0.541 0.000 2.650 28 S HA 0.138 4.641 4.470 0.055 0.000 0.240 28 S C -0.240 174.609 174.600 0.415 0.000 1.007 28 S CA -0.563 57.955 58.200 0.531 0.000 0.984 28 S CB 0.011 63.612 63.200 0.667 0.000 0.910 28 S HN 0.815 nan 8.310 nan 0.000 0.509 29 D N 2.558 122.972 120.400 0.024 0.000 2.356 29 D HA -0.025 4.648 4.640 0.055 0.000 0.272 29 D C -0.029 176.313 176.300 0.070 0.000 1.337 29 D CA -0.173 53.712 54.000 -0.192 0.000 0.970 29 D CB -0.049 40.597 40.800 -0.255 0.000 1.092 29 D HN 0.600 nan 8.370 nan 0.000 0.516 30 Y N 0.987 121.197 120.300 -0.150 0.000 2.751 30 Y HA 0.250 4.833 4.550 0.054 0.000 0.289 30 Y C 1.523 177.212 175.900 -0.352 0.000 1.110 30 Y CA -0.417 57.423 58.100 -0.434 0.000 1.251 30 Y CB -0.484 37.318 38.460 -1.097 0.000 1.178 30 Y HN 0.189 nan 8.280 nan 0.000 0.540 31 S N -1.206 114.248 115.700 -0.410 0.000 2.453 31 S HA -0.103 4.400 4.470 0.055 0.000 0.231 31 S C 1.209 175.702 174.600 -0.178 0.000 1.005 31 S CA 0.952 58.955 58.200 -0.328 0.000 0.949 31 S CB -0.439 62.594 63.200 -0.278 0.000 0.774 31 S HN 0.389 nan 8.310 nan 0.000 0.510 32 S N 1.217 116.837 115.700 -0.133 0.000 2.572 32 S HA 0.459 4.962 4.470 0.055 0.000 0.228 32 S C 0.108 174.666 174.600 -0.069 0.000 0.963 32 S CA -0.475 57.679 58.200 -0.077 0.000 0.939 32 S CB -0.166 63.008 63.200 -0.044 0.000 0.804 32 S HN 0.407 nan 8.310 nan 0.000 0.480 33 L N 1.273 122.429 121.223 -0.112 0.000 2.334 33 L HA 0.512 4.884 4.340 0.055 0.000 0.272 33 L C -0.186 176.648 176.870 -0.061 0.000 1.020 33 L CA -1.077 53.700 54.840 -0.105 0.000 0.812 33 L CB 0.734 42.637 42.059 -0.259 0.000 1.264 33 L HN -0.046 nan 8.230 nan 0.000 0.439 34 D N 3.315 123.706 120.400 -0.015 0.000 2.363 34 D HA 0.064 4.737 4.640 0.055 0.000 0.263 34 D C -1.432 174.884 176.300 0.027 0.000 1.258 34 D CA -1.710 52.298 54.000 0.013 0.000 0.907 34 D CB 1.159 41.980 40.800 0.035 0.000 1.107 34 D HN 0.206 nan 8.370 nan 0.000 0.495 35 P HA -0.266 nan 4.420 nan 0.000 0.216 35 P C 1.251 178.589 177.300 0.063 0.000 1.153 35 P CA 1.302 64.461 63.100 0.099 0.000 0.858 35 P CB 0.342 32.099 31.700 0.094 0.000 0.789 36 Q N 0.784 120.607 119.800 0.039 0.000 2.030 36 Q HA -0.220 4.153 4.340 0.055 0.000 0.204 36 Q C 2.341 178.353 176.000 0.020 0.000 0.986 36 Q CA 2.114 57.930 55.803 0.022 0.000 0.843 36 Q CB -1.048 27.704 28.738 0.023 0.000 0.904 36 Q HN 0.051 nan 8.270 nan 0.000 0.420 37 E N -1.020 119.208 120.200 0.046 0.000 2.077 37 E HA -0.188 4.194 4.350 0.055 0.000 0.193 37 E C 1.761 178.404 176.600 0.072 0.000 0.989 37 E CA 1.315 57.773 56.400 0.097 0.000 0.800 37 E CB -0.646 29.134 29.700 0.134 0.000 0.746 37 E HN 0.571 nan 8.360 nan 0.000 0.452 38 Y N 1.242 121.368 120.300 -0.290 0.000 2.224 38 Y HA -0.162 4.420 4.550 0.054 0.000 0.289 38 Y C 1.774 177.452 175.900 -0.370 0.000 1.146 38 Y CA 1.802 59.408 58.100 -0.824 0.000 1.182 38 Y CB 0.012 38.023 38.460 -0.749 0.000 0.983 38 Y HN 0.041 nan 8.280 nan 0.000 0.524 39 E N -0.164 119.872 120.200 -0.273 0.000 2.158 39 E HA -0.110 4.273 4.350 0.055 0.000 0.191 39 E C 1.491 177.968 176.600 -0.204 0.000 0.982 39 E CA 1.288 57.499 56.400 -0.315 0.000 0.823 39 E CB -0.117 29.473 29.700 -0.184 0.000 0.766 39 E HN 0.599 nan 8.360 nan 0.000 0.468 40 D N 0.345 120.704 120.400 -0.069 0.000 2.324 40 D HA -0.039 4.633 4.640 0.055 0.000 0.212 40 D C 0.431 176.763 176.300 0.053 0.000 0.984 40 D CA 0.184 54.173 54.000 -0.019 0.000 0.885 40 D CB 0.023 40.820 40.800 -0.005 0.000 0.996 40 D HN 0.008 nan 8.370 nan 0.000 0.505 41 D N 0.478 120.980 120.400 0.169 0.000 2.390 41 D HA 0.155 4.828 4.640 0.055 0.000 0.249 41 D C 1.010 177.414 176.300 0.173 0.000 1.144 41 D CA -0.081 54.036 54.000 0.195 0.000 0.880 41 D CB 1.515 42.490 40.800 0.292 0.000 1.182 41 D HN -0.023 nan 8.370 nan 0.000 0.451 42 A N 3.436 126.296 122.820 0.066 0.000 2.125 42 A HA -0.130 4.223 4.320 0.055 0.000 0.219 42 A C 2.127 179.720 177.584 0.015 0.000 1.156 42 A CA 1.416 53.485 52.037 0.054 0.000 0.671 42 A CB -0.573 18.440 19.000 0.021 0.000 0.794 42 A HN 0.597 nan 8.150 nan 0.000 0.459 43 V N -4.599 115.244 119.914 -0.119 0.000 3.078 43 V HA -0.043 4.110 4.120 0.055 0.000 0.265 43 V C 1.568 177.418 176.094 -0.406 0.000 1.122 43 V CA 1.303 63.429 62.300 -0.289 0.000 1.141 43 V CB -1.303 30.234 31.823 -0.477 0.000 0.735 43 V HN 0.422 nan 8.190 nan 0.000 0.498 44 F N 0.535 120.509 119.950 0.039 0.000 2.660 44 F HA 0.439 4.998 4.527 0.054 0.000 0.302 44 F C 1.310 177.111 175.800 0.001 0.000 1.103 44 F CA -0.477 57.521 58.000 -0.004 0.000 1.340 44 F CB 0.160 39.149 39.000 -0.018 0.000 1.048 44 F HN 0.011 nan 8.300 nan 0.000 0.551 45 R N 0.398 120.989 120.500 0.151 0.000 2.255 45 R HA 0.337 4.709 4.340 0.055 0.000 0.326 45 R C -0.067 176.265 176.300 0.053 0.000 0.986 45 R CA -0.381 55.830 56.100 0.186 0.000 0.847 45 R CB 1.624 32.144 30.300 0.368 0.000 1.111 45 R HN -0.056 nan 8.270 nan 0.000 0.452 46 S N 3.246 118.825 115.700 -0.203 0.000 2.475 46 S HA 0.401 4.904 4.470 0.055 0.000 0.281 46 S C -1.110 173.291 174.600 -0.332 0.000 1.198 46 S CA -0.365 57.697 58.200 -0.230 0.000 1.063 46 S CB 0.315 63.316 63.200 -0.333 0.000 0.972 46 S HN 0.409 nan 8.310 nan 0.000 0.486 47 Y N 2.915 123.201 120.300 -0.024 0.000 2.536 47 Y HA 0.630 5.213 4.550 0.055 0.000 0.347 47 Y C -0.000 175.882 175.900 -0.030 0.000 1.000 47 Y CA -0.985 57.095 58.100 -0.034 0.000 1.051 47 Y CB 1.717 40.185 38.460 0.013 0.000 1.259 47 Y HN 0.501 nan 8.280 nan 0.000 0.468 48 I N 2.530 123.125 120.570 0.042 0.000 2.468 48 I HA 0.184 4.387 4.170 0.055 0.000 0.284 48 I C -1.119 175.030 176.117 0.055 0.000 1.038 48 I CA -0.688 60.645 61.300 0.055 0.000 1.083 48 I CB 1.482 39.500 38.000 0.029 0.000 1.223 48 I HN 0.698 nan 8.210 nan 0.000 0.443 49 D N 5.872 126.339 120.400 0.112 0.000 2.890 49 D HA -0.200 4.473 4.640 0.055 0.000 0.226 49 D C 0.187 176.538 176.300 0.086 0.000 1.207 49 D CA 1.100 55.161 54.000 0.101 0.000 0.764 49 D CB -0.423 40.459 40.800 0.137 0.000 0.948 49 D HN 0.745 nan 8.370 nan 0.000 0.404 50 D N -1.405 119.049 120.400 0.090 0.000 2.880 50 D HA -0.239 4.434 4.640 0.055 0.000 0.198 50 D C 0.351 176.767 176.300 0.192 0.000 1.059 50 D CA 1.733 55.790 54.000 0.095 0.000 1.019 50 D CB -0.710 40.116 40.800 0.044 0.000 1.112 50 D HN 0.580 nan 8.370 nan 0.000 0.424 51 E N -0.028 120.235 120.200 0.106 0.000 2.146 51 E HA 0.317 4.699 4.350 0.055 0.000 0.282 51 E C -0.962 175.594 176.600 -0.073 0.000 0.989 51 E CA -0.710 55.665 56.400 -0.043 0.000 0.799 51 E CB 0.492 29.958 29.700 -0.390 0.000 1.088 51 E HN 0.241 nan 8.360 nan 0.000 0.397 52 Y N 5.893 126.049 120.300 -0.239 0.000 2.496 52 Y HA 0.028 4.611 4.550 0.055 0.000 0.334 52 Y C 0.645 176.263 175.900 -0.470 0.000 1.080 52 Y CA -0.162 57.558 58.100 -0.633 0.000 1.355 52 Y CB 0.594 38.752 38.460 -0.503 0.000 1.193 52 Y HN 0.601 nan 8.280 nan 0.000 0.523 53 M N 4.493 123.508 119.600 -0.975 0.000 2.552 53 M HA 0.311 4.824 4.480 0.055 0.000 0.264 53 M C 0.896 176.627 176.300 -0.949 0.000 1.159 53 M CA 1.131 55.982 55.300 -0.749 0.000 1.176 53 M CB -0.359 31.998 32.600 -0.405 0.000 1.327 53 M HN 0.881 nan 8.290 nan 0.000 0.481 54 G N -1.228 106.709 108.800 -1.439 0.000 2.352 54 G HA2 0.026 4.019 3.960 0.055 0.000 0.283 54 G HA3 0.026 4.019 3.960 0.055 0.000 0.283 54 G C -1.524 173.147 174.900 -0.382 0.000 1.308 54 G CA -0.884 43.679 45.100 -0.896 0.000 0.892 54 G HN 0.395 nan 8.290 nan 0.000 0.504 55 H N 1.192 120.146 119.070 -0.193 0.000 2.620 55 H HA 0.390 4.979 4.556 0.054 0.000 0.313 55 H C 0.262 175.478 175.328 -0.186 0.000 1.075 55 H CA -0.385 55.578 56.048 -0.141 0.000 1.397 55 H CB 0.576 30.260 29.762 -0.129 0.000 1.446 55 H HN 0.300 nan 8.280 nan 0.000 0.493 56 K N 4.844 124.982 120.400 -0.436 0.000 2.412 56 K HA -0.077 4.275 4.320 0.055 0.000 0.281 56 K C -0.888 175.565 176.600 -0.245 0.000 1.027 56 K CA 0.458 56.182 56.287 -0.939 0.000 0.989 56 K CB 0.735 32.391 32.500 -1.407 0.000 0.935 56 K HN 0.548 nan 8.250 nan 0.000 0.475 57 W N 3.288 124.719 121.300 0.218 0.000 1.950 57 W HA 0.184 4.876 4.660 0.054 0.000 0.289 57 W C -0.009 176.638 176.519 0.213 0.000 0.883 57 W CA -0.647 56.772 57.345 0.123 0.000 2.031 57 W CB 0.747 30.199 29.460 -0.013 0.000 2.266 57 W HN 0.438 nan 8.180 nan 0.000 0.400 58 Q N -0.083 119.922 119.800 0.342 0.000 2.316 58 Q HA 0.115 4.488 4.340 0.055 0.000 0.215 58 Q C 1.635 177.827 176.000 0.321 0.000 1.020 58 Q CA -0.169 55.831 55.803 0.327 0.000 0.970 58 Q CB 1.218 30.117 28.738 0.268 0.000 1.187 58 Q HN 0.542 nan 8.270 nan 0.000 0.546 59 C N -1.910 117.558 119.300 0.280 0.000 2.446 59 C HA -0.049 4.443 4.460 0.055 0.000 0.277 59 C C 2.266 177.397 174.990 0.235 0.000 1.275 59 C CA 0.150 59.303 59.018 0.226 0.000 1.727 59 C CB -1.058 26.733 27.740 0.085 0.000 2.010 59 C HN 0.632 nan 8.230 nan 0.000 0.486 60 V N 1.656 121.697 119.914 0.212 0.000 2.407 60 V HA -0.190 3.963 4.120 0.055 0.000 0.248 60 V C 3.108 179.330 176.094 0.215 0.000 1.055 60 V CA 2.378 64.831 62.300 0.255 0.000 1.049 60 V CB -0.895 31.061 31.823 0.221 0.000 0.662 60 V HN 0.612 nan 8.190 nan 0.000 0.455 61 E N 0.091 120.390 120.200 0.165 0.000 2.085 61 E HA -0.263 4.120 4.350 0.055 0.000 0.194 61 E C 2.127 178.856 176.600 0.215 0.000 0.994 61 E CA 1.754 58.212 56.400 0.097 0.000 0.801 61 E CB -0.260 29.513 29.700 0.122 0.000 0.743 61 E HN 0.579 nan 8.360 nan 0.000 0.453 62 F N 1.145 121.224 119.950 0.214 0.000 2.134 62 F HA -0.098 4.461 4.527 0.053 0.000 0.299 62 F C 2.223 178.176 175.800 0.256 0.000 1.097 62 F CA 1.810 59.954 58.000 0.240 0.000 1.264 62 F CB -0.542 38.579 39.000 0.201 0.000 1.001 62 F HN 0.062 nan 8.300 nan 0.000 0.479 63 A N 0.541 123.497 122.820 0.227 0.000 1.902 63 A HA -0.196 4.157 4.320 0.055 0.000 0.217 63 A C 2.384 180.112 177.584 0.240 0.000 1.181 63 A CA 1.725 53.885 52.037 0.205 0.000 0.623 63 A CB -0.858 18.363 19.000 0.368 0.000 0.818 63 A HN 0.481 nan 8.150 nan 0.000 0.443 64 R N -0.626 119.943 120.500 0.116 0.000 2.075 64 R HA -0.098 4.275 4.340 0.055 0.000 0.232 64 R C 2.432 178.716 176.300 -0.026 0.000 1.126 64 R CA 1.555 57.552 56.100 -0.172 0.000 0.963 64 R CB -0.232 29.763 30.300 -0.508 0.000 0.858 64 R HN 0.546 nan 8.270 nan 0.000 0.435 65 R N -0.594 119.896 120.500 -0.017 0.000 2.092 65 R HA -0.136 4.237 4.340 0.055 0.000 0.231 65 R C 2.010 178.359 176.300 0.081 0.000 1.119 65 R CA 1.433 57.566 56.100 0.056 0.000 0.970 65 R CB -0.374 29.973 30.300 0.079 0.000 0.864 65 R HN 0.255 nan 8.270 nan 0.000 0.440 66 F N 1.065 120.877 119.950 -0.231 0.000 2.102 66 F HA -0.158 4.402 4.527 0.054 0.000 0.298 66 F C 1.718 177.556 175.800 0.063 0.000 1.105 66 F CA 1.535 59.415 58.000 -0.199 0.000 1.239 66 F CB -0.094 38.630 39.000 -0.459 0.000 0.991 66 F HN -0.018 nan 8.300 nan 0.000 0.474 67 L N -1.035 120.408 121.223 0.367 0.000 2.083 67 L HA -0.204 4.169 4.340 0.055 0.000 0.209 67 L C 2.368 179.391 176.870 0.255 0.000 1.083 67 L CA 1.208 56.269 54.840 0.368 0.000 0.752 67 L CB -0.836 41.408 42.059 0.308 0.000 0.899 67 L HN 0.243 nan 8.230 nan 0.000 0.433 68 F N 0.762 120.739 119.950 0.046 0.000 2.113 68 F HA -0.195 4.365 4.527 0.054 0.000 0.297 68 F C 2.171 177.959 175.800 -0.020 0.000 1.103 68 F CA 1.536 59.542 58.000 0.010 0.000 1.248 68 F CB -0.157 38.829 39.000 -0.024 0.000 0.999 68 F HN -0.143 nan 8.300 nan 0.000 0.475 69 L N -0.042 121.129 121.223 -0.086 0.000 2.156 69 L HA -0.162 4.211 4.340 0.055 0.000 0.208 69 L C 1.529 178.209 176.870 -0.317 0.000 1.095 69 L CA 1.025 55.725 54.840 -0.233 0.000 0.770 69 L CB -0.558 41.444 42.059 -0.095 0.000 0.914 69 L HN 0.188 nan 8.230 nan 0.000 0.439 70 N N -1.951 116.540 118.700 -0.349 0.000 2.250 70 N HA 0.025 4.798 4.740 0.055 0.000 0.190 70 N C 0.693 175.880 175.510 -0.539 0.000 1.116 70 N CA 0.569 53.325 53.050 -0.490 0.000 0.881 70 N CB 0.625 38.671 38.487 -0.735 0.000 1.006 70 N HN 0.288 nan 8.380 nan 0.000 0.491 71 Y N -1.060 119.146 120.300 -0.157 0.000 2.540 71 Y HA 0.322 4.905 4.550 0.055 0.000 0.257 71 Y C 1.371 177.218 175.900 -0.089 0.000 1.090 71 Y CA -0.064 57.991 58.100 -0.075 0.000 1.242 71 Y CB 0.654 39.121 38.460 0.013 0.000 1.325 71 Y HN -0.015 nan 8.280 nan 0.000 0.544 72 G N 1.494 110.256 108.800 -0.064 0.000 2.179 72 G HA2 -0.214 3.779 3.960 0.055 0.000 0.257 72 G HA3 -0.214 3.779 3.960 0.055 0.000 0.257 72 G C -0.092 174.839 174.900 0.053 0.000 1.010 72 G CA 0.558 45.581 45.100 -0.129 0.000 0.736 72 G HN 0.593 nan 8.290 nan 0.000 0.513 73 V N -3.392 116.611 119.914 0.148 0.000 3.040 73 V HA 0.963 5.116 4.120 0.055 0.000 0.312 73 V C 0.257 176.468 176.094 0.195 0.000 1.115 73 V CA -0.498 61.906 62.300 0.174 0.000 0.998 73 V CB 2.170 34.086 31.823 0.154 0.000 1.042 73 V HN 1.627 nan 8.190 nan 0.000 0.433 74 V N -0.049 119.948 119.914 0.139 0.000 3.130 74 V HA 0.856 5.009 4.120 0.055 0.000 0.310 74 V C -0.550 175.580 176.094 0.060 0.000 1.158 74 V CA -0.824 61.486 62.300 0.017 0.000 1.029 74 V CB 1.665 33.431 31.823 -0.094 0.000 1.057 74 V HN 1.458 nan 8.190 nan 0.000 0.436 75 F N -0.795 119.195 119.950 0.066 0.000 2.497 75 F HA 0.861 5.422 4.527 0.057 0.000 0.331 75 F C 0.551 176.379 175.800 0.045 0.000 1.060 75 F CA -0.682 57.351 58.000 0.056 0.000 0.989 75 F CB 1.079 40.105 39.000 0.042 0.000 1.245 75 F HN 0.729 nan 8.300 nan 0.000 0.486 76 T N -0.257 114.429 114.554 0.220 0.000 2.766 76 T HA 0.043 4.426 4.350 0.055 0.000 0.295 76 T C -0.253 174.522 174.700 0.125 0.000 1.024 76 T CA -0.286 61.878 62.100 0.108 0.000 1.018 76 T CB 0.233 69.165 68.868 0.107 0.000 1.002 76 T HN 0.741 nan 8.240 nan 0.000 0.532 77 D N 2.223 122.662 120.400 0.065 0.000 2.540 77 D HA 0.123 4.795 4.640 0.055 0.000 0.237 77 D C 0.415 176.752 176.300 0.063 0.000 1.181 77 D CA -0.200 53.842 54.000 0.070 0.000 1.119 77 D CB -0.899 39.934 40.800 0.055 0.000 1.119 77 D HN 0.408 nan 8.370 nan 0.000 0.498 78 V N 0.895 120.865 119.914 0.094 0.000 2.881 78 V HA 0.567 4.720 4.120 0.055 0.000 0.303 78 V C 1.543 177.626 176.094 -0.018 0.000 1.070 78 V CA -0.015 62.292 62.300 0.012 0.000 1.074 78 V CB 1.466 33.276 31.823 -0.022 0.000 1.012 78 V HN 0.285 nan 8.190 nan 0.000 0.482 79 G N 2.945 111.697 108.800 -0.080 0.000 2.453 79 G HA2 0.206 4.199 3.960 0.055 0.000 0.215 79 G HA3 0.206 4.199 3.960 0.055 0.000 0.215 79 G C 0.456 175.311 174.900 -0.075 0.000 1.147 79 G CA -0.015 45.044 45.100 -0.067 0.000 0.802 79 G HN 0.626 nan 8.290 nan 0.000 0.535 80 M N -0.540 118.946 119.600 -0.190 0.000 2.393 80 M HA 0.506 5.019 4.480 0.055 0.000 0.299 80 M C 1.131 177.279 176.300 -0.252 0.000 1.103 80 M CA -0.699 54.485 55.300 -0.193 0.000 0.910 80 M CB 2.655 35.066 32.600 -0.314 0.000 1.659 80 M HN -0.004 nan 8.290 nan 0.000 0.445 81 A N 3.503 126.301 122.820 -0.036 0.000 1.948 81 A HA -0.127 4.226 4.320 0.055 0.000 0.220 81 A C 1.724 179.318 177.584 0.016 0.000 1.177 81 A CA 1.883 53.924 52.037 0.007 0.000 0.636 81 A CB -0.759 18.280 19.000 0.065 0.000 0.815 81 A HN 1.046 nan 8.150 nan 0.000 0.449 82 W N 0.236 121.579 121.300 0.073 0.000 2.421 82 W HA -0.094 4.598 4.660 0.053 0.000 0.270 82 W C 0.965 177.535 176.519 0.086 0.000 1.233 82 W CA 0.974 58.364 57.345 0.074 0.000 1.226 82 W CB -0.752 28.755 29.460 0.079 0.000 1.121 82 W HN 0.484 nan 8.180 nan 0.000 0.579 83 E N 1.220 121.083 120.200 -0.562 0.000 2.338 83 E HA -0.134 4.249 4.350 0.055 0.000 0.197 83 E C 2.091 178.607 176.600 -0.141 0.000 1.007 83 E CA 1.089 57.181 56.400 -0.512 0.000 0.849 83 E CB -0.289 29.018 29.700 -0.655 0.000 0.774 83 E HN 0.362 nan 8.360 nan 0.000 0.506 84 I N 0.422 120.936 120.570 -0.094 0.000 2.423 84 I HA -0.252 3.951 4.170 0.055 0.000 0.254 84 I C 2.012 178.121 176.117 -0.013 0.000 1.151 84 I CA 0.761 61.990 61.300 -0.118 0.000 1.421 84 I CB -0.169 37.660 38.000 -0.285 0.000 1.079 84 I HN 0.085 nan 8.210 nan 0.000 0.431 85 F N 0.992 120.899 119.950 -0.071 0.000 2.546 85 F HA -0.134 4.424 4.527 0.051 0.000 0.298 85 F C 2.241 177.999 175.800 -0.069 0.000 1.120 85 F CA 1.030 58.995 58.000 -0.058 0.000 1.456 85 F CB -0.116 38.891 39.000 0.013 0.000 1.088 85 F HN -0.080 nan 8.300 nan 0.000 0.572 86 S N -0.103 115.588 115.700 -0.015 0.000 2.540 86 S HA 0.265 4.768 4.470 0.055 0.000 0.218 86 S C 0.606 175.137 174.600 -0.114 0.000 0.977 86 S CA -0.306 57.843 58.200 -0.085 0.000 0.918 86 S CB -0.032 63.176 63.200 0.013 0.000 0.806 86 S HN 0.028 nan 8.310 nan 0.000 0.496 87 L N 1.728 122.883 121.223 -0.113 0.000 2.436 87 L HA 0.374 4.747 4.340 0.055 0.000 0.265 87 L C 1.280 178.044 176.870 -0.177 0.000 1.168 87 L CA -0.293 54.497 54.840 -0.083 0.000 0.815 87 L CB 0.402 42.444 42.059 -0.028 0.000 1.109 87 L HN -0.005 nan 8.230 nan 0.000 0.462 88 R N 2.078 122.461 120.500 -0.194 0.000 2.572 88 R HA 0.367 4.739 4.340 0.055 0.000 0.370 88 R C -1.088 174.659 176.300 -0.922 0.000 1.005 88 R CA -0.027 55.761 56.100 -0.521 0.000 1.146 88 R CB 0.454 30.405 30.300 -0.581 0.000 1.390 88 R HN 0.411 nan 8.270 nan 0.000 0.553 89 F N -0.460 119.487 119.950 -0.006 0.000 2.686 89 F HA 0.491 5.053 4.527 0.059 0.000 0.311 89 F C -0.404 175.431 175.800 0.058 0.000 1.128 89 F CA -0.928 57.084 58.000 0.020 0.000 0.946 89 F CB 1.673 40.685 39.000 0.020 0.000 1.336 89 F HN -0.363 nan 8.300 nan 0.000 0.457 90 L N 1.317 122.700 121.223 0.267 0.000 2.341 90 L HA 0.665 5.038 4.340 0.055 0.000 0.267 90 L C -0.720 176.262 176.870 0.187 0.000 1.009 90 L CA -0.942 54.025 54.840 0.212 0.000 0.819 90 L CB 2.473 44.630 42.059 0.163 0.000 1.323 90 L HN 0.550 nan 8.230 nan 0.000 0.425 91 R N 1.406 121.994 120.500 0.148 0.000 2.387 91 R HA 0.277 4.650 4.340 0.055 0.000 0.314 91 R C -0.638 175.727 176.300 0.109 0.000 0.958 91 R CA -0.560 55.605 56.100 0.109 0.000 0.846 91 R CB 1.442 31.791 30.300 0.082 0.000 1.147 91 R HN 0.597 nan 8.270 nan 0.000 0.447 92 E N 3.156 123.412 120.200 0.093 0.000 2.217 92 E HA 0.026 4.409 4.350 0.055 0.000 0.279 92 E C 0.633 177.288 176.600 0.092 0.000 1.068 92 E CA -0.269 56.184 56.400 0.089 0.000 0.882 92 E CB 1.163 30.904 29.700 0.069 0.000 1.039 92 E HN 0.512 nan 8.360 nan 0.000 0.418 93 V N 4.799 124.787 119.914 0.124 0.000 2.626 93 V HA -0.183 3.969 4.120 0.055 0.000 0.252 93 V C 1.909 178.071 176.094 0.113 0.000 1.067 93 V CA 1.175 63.567 62.300 0.154 0.000 1.081 93 V CB 0.008 32.019 31.823 0.313 0.000 0.686 93 V HN 0.633 nan 8.190 nan 0.000 0.468 94 V N 2.363 122.323 119.914 0.078 0.000 2.626 94 V HA -0.141 4.012 4.120 0.055 0.000 0.252 94 V C 1.624 177.745 176.094 0.045 0.000 1.067 94 V CA 2.373 64.706 62.300 0.054 0.000 1.081 94 V CB -0.323 31.515 31.823 0.026 0.000 0.686 94 V HN 0.956 nan 8.190 nan 0.000 0.468 95 N N -3.108 115.617 118.700 0.042 0.000 2.081 95 N HA 0.111 4.884 4.740 0.055 0.000 0.230 95 N C 0.150 175.677 175.510 0.028 0.000 1.351 95 N CA 0.479 53.548 53.050 0.031 0.000 0.840 95 N CB 0.216 38.717 38.487 0.024 0.000 1.189 95 N HN 0.229 nan 8.380 nan 0.000 0.503 96 D N -0.211 120.212 120.400 0.037 0.000 3.059 96 D HA -0.196 4.477 4.640 0.055 0.000 0.220 96 D C -0.825 175.486 176.300 0.019 0.000 1.169 96 D CA 0.714 54.732 54.000 0.030 0.000 0.902 96 D CB -1.927 38.884 40.800 0.018 0.000 1.116 96 D HN 0.618 nan 8.370 nan 0.000 0.417 97 N N -0.042 118.673 118.700 0.025 0.000 2.482 97 N HA 0.185 4.958 4.740 0.055 0.000 0.260 97 N C 0.259 175.786 175.510 0.029 0.000 1.236 97 N CA -0.320 52.741 53.050 0.018 0.000 0.938 97 N CB 0.798 39.302 38.487 0.027 0.000 1.128 97 N HN 0.011 nan 8.380 nan 0.000 0.448 98 I N 2.661 123.236 120.570 0.009 0.000 2.377 98 I HA 0.334 4.536 4.170 0.055 0.000 0.293 98 I C -0.100 176.088 176.117 0.119 0.000 0.987 98 I CA -0.296 61.019 61.300 0.026 0.000 1.185 98 I CB 1.084 38.989 38.000 -0.159 0.000 1.341 98 I HN 0.350 nan 8.210 nan 0.000 0.455 99 L N 7.476 128.829 121.223 0.216 0.000 2.346 99 L HA 0.519 4.892 4.340 0.055 0.000 0.274 99 L C -2.315 174.745 176.870 0.316 0.000 1.007 99 L CA -1.833 53.139 54.840 0.220 0.000 0.818 99 L CB 2.445 44.590 42.059 0.143 0.000 1.284 99 L HN 0.307 nan 8.230 nan 0.000 0.424 100 P HA 0.210 nan 4.420 nan 0.000 0.275 100 P C -1.199 176.041 177.300 -0.101 0.000 1.228 100 P CA -0.374 62.706 63.100 -0.033 0.000 0.786 100 P CB 1.785 33.471 31.700 -0.024 0.000 0.927 101 L N 2.649 123.711 121.223 -0.268 0.000 2.438 101 L HA 0.423 4.795 4.340 0.055 0.000 0.270 101 L C -0.944 175.768 176.870 -0.263 0.000 0.972 101 L CA -0.307 54.427 54.840 -0.178 0.000 0.831 101 L CB 1.931 43.911 42.059 -0.131 0.000 1.273 101 L HN 0.202 nan 8.230 nan 0.000 0.405 102 Q N 3.103 122.789 119.800 -0.190 0.000 2.348 102 Q HA 0.795 5.168 4.340 0.055 0.000 0.271 102 Q C -0.852 174.830 176.000 -0.529 0.000 1.067 102 Q CA -0.615 54.959 55.803 -0.383 0.000 0.839 102 Q CB 2.150 30.652 28.738 -0.393 0.000 1.354 102 Q HN 0.790 nan 8.270 nan 0.000 0.447 103 A N 1.618 123.941 122.820 -0.828 0.000 2.305 103 A HA 0.777 5.130 4.320 0.055 0.000 0.322 103 A C -1.147 175.750 177.584 -1.145 0.000 1.187 103 A CA -0.364 51.107 52.037 -0.943 0.000 0.825 103 A CB 0.231 18.356 19.000 -1.459 0.000 1.164 103 A HN 0.526 nan 8.150 nan 0.000 0.498 104 F N 2.813 122.554 119.950 -0.347 0.000 2.496 104 F HA 0.410 4.969 4.527 0.054 0.000 0.341 104 F C -2.373 173.110 175.800 -0.529 0.000 1.134 104 F CA -2.001 55.731 58.000 -0.447 0.000 0.968 104 F CB 2.215 40.859 39.000 -0.592 0.000 1.205 104 F HN 0.338 nan 8.300 nan 0.000 0.436 105 P HA -0.007 nan 4.420 nan 0.000 0.269 105 P C -0.338 176.696 177.300 -0.444 0.000 1.215 105 P CA -0.220 62.788 63.100 -0.154 0.000 0.780 105 P CB 0.557 32.231 31.700 -0.043 0.000 0.898 106 N N 1.773 120.240 118.700 -0.389 0.000 2.412 106 N HA 0.129 4.902 4.740 0.055 0.000 0.254 106 N C 1.300 176.782 175.510 -0.046 0.000 1.232 106 N CA 2.015 54.938 53.050 -0.212 0.000 0.880 106 N CB -0.429 38.019 38.487 -0.065 0.000 1.076 106 N HN 0.677 nan 8.380 nan 0.000 0.458 107 G N 0.863 109.748 108.800 0.142 0.000 2.157 107 G HA2 -0.246 3.746 3.960 0.055 0.000 0.239 107 G HA3 -0.246 3.746 3.960 0.055 0.000 0.239 107 G C 0.216 175.217 174.900 0.168 0.000 0.982 107 G CA 0.444 45.636 45.100 0.152 0.000 0.650 107 G HN 0.864 nan 8.290 nan 0.000 0.527 108 S N 0.802 116.607 115.700 0.176 0.000 2.585 108 S HA 0.534 5.037 4.470 0.055 0.000 0.273 108 S C -0.335 174.479 174.600 0.357 0.000 1.339 108 S CA -0.319 58.004 58.200 0.204 0.000 1.028 108 S CB 1.256 64.535 63.200 0.131 0.000 0.906 108 S HN 0.097 nan 8.310 nan 0.000 0.528 109 P HA 0.087 nan 4.420 nan 0.000 0.245 109 P C -0.026 177.460 177.300 0.310 0.000 1.206 109 P CA 0.222 63.510 63.100 0.314 0.000 0.781 109 P CB -0.012 31.797 31.700 0.182 0.000 0.994 110 R N 1.420 122.039 120.500 0.197 0.000 2.205 110 R HA 0.506 4.878 4.340 0.055 0.000 0.342 110 R C -0.277 175.993 176.300 -0.049 0.000 1.058 110 R CA -0.415 55.653 56.100 -0.054 0.000 0.904 110 R CB -0.431 29.625 30.300 -0.405 0.000 1.089 110 R HN -0.082 nan 8.270 nan 0.000 0.471 111 A N 6.293 128.830 122.820 -0.472 0.000 2.425 111 A HA 0.403 4.756 4.320 0.055 0.000 0.242 111 A C -2.102 175.057 177.584 -0.709 0.000 1.077 111 A CA -1.230 50.201 52.037 -1.010 0.000 0.781 111 A CB -0.176 18.023 19.000 -1.334 0.000 1.020 111 A HN 0.672 nan 8.150 nan 0.000 0.494 112 P HA 0.343 nan 4.420 nan 0.000 0.270 112 P C -0.564 176.382 177.300 -0.591 0.000 1.223 112 P CA -0.030 62.333 63.100 -1.229 0.000 0.785 112 P CB 0.646 31.547 31.700 -1.332 0.000 0.923 113 V N -2.894 116.796 119.914 -0.374 0.000 3.114 113 V HA 0.846 4.999 4.120 0.055 0.000 0.308 113 V C -0.474 175.550 176.094 -0.117 0.000 1.168 113 V CA -1.728 60.446 62.300 -0.210 0.000 1.015 113 V CB 1.345 33.087 31.823 -0.134 0.000 1.050 113 V HN 0.628 nan 8.190 nan 0.000 0.433 114 A N 1.333 124.119 122.820 -0.057 0.000 2.546 114 A HA 0.567 4.919 4.320 0.055 0.000 0.243 114 A C 1.549 179.202 177.584 0.115 0.000 1.063 114 A CA 0.886 52.939 52.037 0.027 0.000 0.757 114 A CB -0.561 18.471 19.000 0.054 0.000 0.991 114 A HN 2.904 nan 8.150 nan 0.000 0.503 115 G N 0.689 109.581 108.800 0.154 0.000 2.213 115 G HA2 0.153 4.146 3.960 0.055 0.000 0.236 115 G HA3 0.153 4.146 3.960 0.055 0.000 0.236 115 G C 0.625 175.543 174.900 0.030 0.000 0.991 115 G CA 0.397 45.625 45.100 0.214 0.000 0.629 115 G HN 2.196 nan 8.290 nan 0.000 0.517 116 A N 0.412 123.240 122.820 0.012 0.000 2.407 116 A HA 0.702 5.055 4.320 0.055 0.000 0.248 116 A C 0.632 178.245 177.584 0.047 0.000 1.082 116 A CA -0.046 52.010 52.037 0.031 0.000 0.785 116 A CB 0.336 19.369 19.000 0.055 0.000 1.020 116 A HN 0.884 nan 8.150 nan 0.000 0.489 117 L N 1.452 122.716 121.223 0.067 0.000 2.380 117 L HA 0.306 4.679 4.340 0.055 0.000 0.273 117 L C -0.249 176.706 176.870 0.141 0.000 1.138 117 L CA -0.308 54.567 54.840 0.059 0.000 0.832 117 L CB 0.848 42.892 42.059 -0.026 0.000 1.124 117 L HN 0.648 nan 8.230 nan 0.000 0.454 118 L N 5.527 126.835 121.223 0.142 0.000 2.325 118 L HA 0.562 4.934 4.340 0.055 0.000 0.281 118 L C -0.705 176.261 176.870 0.160 0.000 1.004 118 L CA -0.144 54.787 54.840 0.150 0.000 0.823 118 L CB 1.061 43.193 42.059 0.122 0.000 1.236 118 L HN 0.270 nan 8.230 nan 0.000 0.415 119 I N 4.373 124.975 120.570 0.053 0.000 2.441 119 I HA 0.334 4.537 4.170 0.055 0.000 0.295 119 I C -0.479 175.649 176.117 0.019 0.000 0.994 119 I CA -0.666 60.698 61.300 0.107 0.000 1.144 119 I CB 1.393 39.425 38.000 0.054 0.000 1.314 119 I HN 0.591 nan 8.210 nan 0.000 0.445 120 W N 3.281 124.545 121.300 -0.060 0.000 2.570 120 W HA 0.241 4.938 4.660 0.061 0.000 0.337 120 W C 0.244 176.785 176.519 0.036 0.000 1.067 120 W CA -0.280 57.057 57.345 -0.012 0.000 1.229 120 W CB 2.104 31.568 29.460 0.007 0.000 1.355 120 W HN 0.455 nan 8.180 nan 0.000 0.555 121 D N 1.595 122.130 120.400 0.225 0.000 2.411 121 D HA 0.097 4.770 4.640 0.055 0.000 0.251 121 D C -0.030 176.370 176.300 0.167 0.000 1.201 121 D CA -0.025 54.046 54.000 0.119 0.000 0.996 121 D CB 0.985 41.756 40.800 -0.048 0.000 1.101 121 D HN 0.213 nan 8.370 nan 0.000 0.504 122 K N -0.431 119.948 120.400 -0.034 0.000 2.276 122 K HA 0.517 4.870 4.320 0.055 0.000 0.259 122 K C 0.226 176.858 176.600 0.054 0.000 1.001 122 K CA -0.587 55.722 56.287 0.037 0.000 0.927 122 K CB 0.446 32.876 32.500 -0.117 0.000 0.969 122 K HN 0.492 nan 8.250 nan 0.000 0.490 123 G N -0.175 108.679 108.800 0.089 0.000 2.435 123 G HA2 0.367 4.360 3.960 0.055 0.000 0.603 123 G HA3 0.367 4.360 3.960 0.055 0.000 0.603 123 G C 0.236 175.158 174.900 0.037 0.000 1.496 123 G CA -0.182 44.952 45.100 0.056 0.000 0.896 123 G HN 1.179 nan 8.290 nan 0.000 0.657 124 G N 1.101 109.888 108.800 -0.022 0.000 2.611 124 G HA2 -0.133 3.860 3.960 0.055 0.000 0.301 124 G HA3 -0.133 3.860 3.960 0.055 0.000 0.301 124 G C 1.213 175.972 174.900 -0.234 0.000 1.233 124 G CA 1.404 46.446 45.100 -0.096 0.000 0.993 124 G HN 2.084 nan 8.290 nan 0.000 0.553 125 E N 0.251 120.161 120.200 -0.483 0.000 2.219 125 E HA -0.011 4.372 4.350 0.055 0.000 0.198 125 E C 1.968 178.050 176.600 -0.864 0.000 0.998 125 E CA 2.059 57.934 56.400 -0.875 0.000 0.818 125 E CB -0.311 28.367 29.700 -1.704 0.000 0.741 125 E HN 0.507 nan 8.360 nan 0.000 0.477 126 F N 0.358 120.168 119.950 -0.235 0.000 2.645 126 F HA 0.257 4.816 4.527 0.055 0.000 0.300 126 F C 1.061 176.846 175.800 -0.025 0.000 1.115 126 F CA -0.564 57.350 58.000 -0.144 0.000 1.355 126 F CB 0.100 39.022 39.000 -0.130 0.000 1.026 126 F HN -0.156 nan 8.300 nan 0.000 0.536 127 K N 0.311 120.742 120.400 0.052 0.000 1.783 127 K HA -0.333 4.020 4.320 0.055 0.000 0.115 127 K C 0.352 177.015 176.600 0.104 0.000 1.071 127 K CA 2.057 58.380 56.287 0.059 0.000 0.377 127 K CB -0.840 31.695 32.500 0.058 0.000 0.613 127 K HN 0.196 nan 8.250 nan 0.000 0.922 128 D N 0.043 120.521 120.400 0.130 0.000 2.369 128 D HA 0.037 4.710 4.640 0.055 0.000 0.211 128 D C 1.450 177.917 176.300 0.279 0.000 1.077 128 D CA 1.268 55.362 54.000 0.157 0.000 0.842 128 D CB 0.330 41.213 40.800 0.138 0.000 0.947 128 D HN 0.629 nan 8.370 nan 0.000 0.509 129 T N -2.711 112.019 114.554 0.294 0.000 3.040 129 T HA 0.365 4.748 4.350 0.055 0.000 0.252 129 T C 1.303 176.268 174.700 0.442 0.000 1.064 129 T CA 0.547 62.854 62.100 0.345 0.000 1.110 129 T CB 0.944 69.966 68.868 0.257 0.000 0.921 129 T HN 0.212 nan 8.240 nan 0.000 0.480 130 G N 1.160 110.196 108.800 0.392 0.000 2.642 130 G HA2 0.041 4.034 3.960 0.055 0.000 0.231 130 G HA3 0.041 4.034 3.960 0.055 0.000 0.231 130 G C -0.547 174.432 174.900 0.132 0.000 1.338 130 G CA 0.060 45.373 45.100 0.356 0.000 0.883 130 G HN 1.128 nan 8.290 nan 0.000 0.570 131 H N -2.336 116.654 119.070 -0.134 0.000 3.037 131 H HA 0.690 5.278 4.556 0.054 0.000 0.336 131 H C -1.325 173.955 175.328 -0.079 0.000 1.323 131 H CA 0.251 56.020 56.048 -0.465 0.000 1.159 131 H CB 1.866 30.531 29.762 -1.828 0.000 1.882 131 H HN 1.487 nan 8.280 nan 0.000 0.535 132 V N 2.308 121.806 119.914 -0.693 0.000 2.760 132 V HA 0.943 5.095 4.120 0.055 0.000 0.309 132 V C -1.272 174.542 176.094 -0.467 0.000 1.077 132 V CA 0.354 62.472 62.300 -0.303 0.000 0.910 132 V CB 1.230 32.989 31.823 -0.106 0.000 1.008 132 V HN 1.148 nan 8.190 nan 0.000 0.424 133 A N 6.429 129.242 122.820 -0.011 0.000 2.532 133 A HA 0.927 5.279 4.320 0.055 0.000 0.290 133 A C -1.442 176.223 177.584 0.135 0.000 1.143 133 A CA -0.759 51.337 52.037 0.098 0.000 0.728 133 A CB 1.783 20.948 19.000 0.275 0.000 1.317 133 A HN 0.694 nan 8.150 nan 0.000 0.414 134 I N 1.278 121.911 120.570 0.105 0.000 2.377 134 I HA 0.331 4.533 4.170 0.055 0.000 0.293 134 I C -0.260 175.842 176.117 -0.025 0.000 0.987 134 I CA -0.361 60.911 61.300 -0.046 0.000 1.185 134 I CB 1.213 38.962 38.000 -0.418 0.000 1.341 134 I HN 0.510 nan 8.210 nan 0.000 0.455 135 I N 5.654 126.213 120.570 -0.019 0.000 2.471 135 I HA 0.030 4.233 4.170 0.055 0.000 0.286 135 I C 1.455 177.563 176.117 -0.014 0.000 1.079 135 I CA 0.274 61.562 61.300 -0.022 0.000 1.398 135 I CB 1.077 39.032 38.000 -0.076 0.000 1.403 135 I HN 0.723 nan 8.210 nan 0.000 0.530 136 T N 1.699 116.265 114.554 0.019 0.000 2.978 136 T HA 0.244 4.627 4.350 0.055 0.000 0.248 136 T C 0.549 175.279 174.700 0.050 0.000 1.018 136 T CA -0.047 62.100 62.100 0.078 0.000 1.026 136 T CB 0.378 69.340 68.868 0.157 0.000 1.032 136 T HN 0.594 nan 8.240 nan 0.000 0.485 137 Q N 0.386 120.180 119.800 -0.009 0.000 2.345 137 Q HA 0.597 4.970 4.340 0.055 0.000 0.275 137 Q C -1.934 173.983 176.000 -0.139 0.000 1.063 137 Q CA -0.984 54.771 55.803 -0.080 0.000 0.819 137 Q CB 2.667 31.384 28.738 -0.034 0.000 1.356 137 Q HN 0.117 nan 8.270 nan 0.000 0.418 138 L N 2.571 123.636 121.223 -0.263 0.000 2.322 138 L HA 0.559 4.932 4.340 0.055 0.000 0.281 138 L C -0.336 176.288 176.870 -0.410 0.000 1.014 138 L CA -0.156 54.538 54.840 -0.243 0.000 0.815 138 L CB 1.056 42.990 42.059 -0.207 0.000 1.247 138 L HN 0.721 nan 8.230 nan 0.000 0.421 139 H N 1.143 120.159 119.070 -0.091 0.000 2.906 139 H HA 0.263 4.852 4.556 0.055 0.000 0.337 139 H C 0.694 175.994 175.328 -0.047 0.000 1.257 139 H CA -0.236 55.771 56.048 -0.069 0.000 1.192 139 H CB 1.830 31.539 29.762 -0.089 0.000 1.912 139 H HN 0.672 nan 8.280 nan 0.000 0.573 140 G N 0.244 109.107 108.800 0.105 0.000 2.432 140 G HA2 -0.231 3.762 3.960 0.055 0.000 0.219 140 G HA3 -0.231 3.762 3.960 0.055 0.000 0.219 140 G C 0.801 175.721 174.900 0.034 0.000 1.135 140 G CA 0.951 46.082 45.100 0.051 0.000 0.767 140 G HN 0.667 nan 8.290 nan 0.000 0.550 141 N N -0.908 117.807 118.700 0.025 0.000 2.240 141 N HA 0.138 4.911 4.740 0.055 0.000 0.240 141 N C -0.088 175.410 175.510 -0.021 0.000 1.277 141 N CA -0.172 52.875 53.050 -0.004 0.000 0.873 141 N CB 0.311 38.786 38.487 -0.020 0.000 1.222 141 N HN 0.564 nan 8.380 nan 0.000 0.507 142 K N -1.308 119.086 120.400 -0.010 0.000 2.658 142 K HA 0.518 4.870 4.320 0.055 0.000 0.293 142 K C -1.561 175.028 176.600 -0.018 0.000 1.026 142 K CA -0.935 55.324 56.287 -0.047 0.000 0.871 142 K CB 1.507 33.931 32.500 -0.127 0.000 1.524 142 K HN -0.093 nan 8.250 nan 0.000 0.400 143 V N -1.295 118.580 119.914 -0.064 0.000 2.914 143 V HA 0.737 4.890 4.120 0.055 0.000 0.314 143 V C -1.026 174.996 176.094 -0.120 0.000 1.084 143 V CA -1.035 61.227 62.300 -0.063 0.000 0.963 143 V CB 1.726 33.483 31.823 -0.111 0.000 1.025 143 V HN 0.794 nan 8.190 nan 0.000 0.432 144 R N 2.601 123.020 120.500 -0.135 0.000 2.474 144 R HA 0.839 5.212 4.340 0.055 0.000 0.295 144 R C -0.242 176.041 176.300 -0.028 0.000 0.980 144 R CA -0.284 55.674 56.100 -0.238 0.000 0.934 144 R CB 1.584 31.596 30.300 -0.480 0.000 1.101 144 R HN 1.008 nan 8.270 nan 0.000 0.469 145 I N -1.539 119.077 120.570 0.077 0.000 3.002 145 I HA 0.926 5.129 4.170 0.055 0.000 0.310 145 I C -1.014 175.218 176.117 0.192 0.000 1.087 145 I CA -1.278 60.106 61.300 0.140 0.000 1.017 145 I CB 2.615 40.730 38.000 0.192 0.000 1.226 145 I HN 0.581 nan 8.210 nan 0.000 0.443 146 A N 3.323 126.220 122.820 0.128 0.000 2.401 146 A HA 0.889 5.241 4.320 0.055 0.000 0.310 146 A C -0.817 176.695 177.584 -0.120 0.000 1.075 146 A CA -0.373 51.680 52.037 0.027 0.000 0.746 146 A CB 1.404 20.475 19.000 0.119 0.000 1.277 146 A HN 0.963 nan 8.150 nan 0.000 0.425 147 E N 1.189 121.113 120.200 -0.460 0.000 2.422 147 E HA 0.388 4.771 4.350 0.055 0.000 0.280 147 E C -1.533 174.756 176.600 -0.518 0.000 1.091 147 E CA -0.817 55.334 56.400 -0.416 0.000 0.849 147 E CB 0.772 30.484 29.700 0.020 0.000 1.353 147 E HN 0.603 nan 8.360 nan 0.000 0.449 148 Q N 0.097 119.765 119.800 -0.221 0.000 2.241 148 Q HA 0.381 4.754 4.340 0.055 0.000 0.262 148 Q C -0.340 175.728 176.000 0.113 0.000 1.014 148 Q CA -0.691 55.088 55.803 -0.040 0.000 0.885 148 Q CB 0.960 29.804 28.738 0.177 0.000 1.311 148 Q HN 0.684 nan 8.270 nan 0.000 0.461 149 N N -0.724 118.023 118.700 0.077 0.000 2.901 149 N HA -0.160 4.613 4.740 0.055 0.000 0.248 149 N C -0.471 175.018 175.510 -0.034 0.000 1.044 149 N CA 0.844 53.991 53.050 0.162 0.000 0.847 149 N CB -0.854 37.831 38.487 0.330 0.000 1.127 149 N HN 0.362 nan 8.380 nan 0.000 0.562 150 V N -0.646 119.122 119.914 -0.243 0.000 3.054 150 V HA 0.330 4.483 4.120 0.055 0.000 0.227 150 V C 0.831 176.759 176.094 -0.276 0.000 1.252 150 V CA 0.314 62.526 62.300 -0.148 0.000 1.279 150 V CB 0.479 32.300 31.823 -0.003 0.000 1.118 150 V HN 0.086 nan 8.190 nan 0.000 0.504 151 I N 1.586 121.976 120.570 -0.301 0.000 2.353 151 I HA 0.354 4.556 4.170 0.055 0.000 0.293 151 I C 0.407 176.284 176.117 -0.401 0.000 0.992 151 I CA 0.251 61.411 61.300 -0.234 0.000 1.268 151 I CB 0.737 38.648 38.000 -0.148 0.000 1.387 151 I HN 0.417 nan 8.210 nan 0.000 0.478 152 H N 2.664 121.730 119.070 -0.005 0.000 2.923 152 H HA 0.198 4.787 4.556 0.055 0.000 0.268 152 H C 0.391 175.703 175.328 -0.028 0.000 1.148 152 H CA 0.017 56.060 56.048 -0.008 0.000 1.146 152 H CB 1.257 31.030 29.762 0.019 0.000 1.607 152 H HN 0.483 nan 8.280 nan 0.000 0.566 153 S N 1.861 117.579 115.700 0.030 0.000 2.537 153 S HA 0.436 4.939 4.470 0.055 0.000 0.301 153 S C -2.634 171.933 174.600 -0.056 0.000 1.092 153 S CA -1.491 56.706 58.200 -0.003 0.000 1.048 153 S CB 1.537 64.734 63.200 -0.004 0.000 1.053 153 S HN -0.094 nan 8.310 nan 0.000 0.501 154 P HA 0.145 nan 4.420 nan 0.000 0.265 154 P C -0.775 176.456 177.300 -0.115 0.000 1.193 154 P CA -0.045 62.998 63.100 -0.094 0.000 0.765 154 P CB 0.224 31.880 31.700 -0.074 0.000 0.823 155 L N 4.902 126.034 121.223 -0.152 0.000 2.436 155 L HA 0.313 4.685 4.340 0.055 0.000 0.265 155 L C -1.724 175.047 176.870 -0.165 0.000 1.168 155 L CA -1.995 52.730 54.840 -0.192 0.000 0.815 155 L CB -0.327 41.584 42.059 -0.246 0.000 1.109 155 L HN 0.243 nan 8.230 nan 0.000 0.462 156 P HA -0.013 nan 4.420 nan 0.000 0.268 156 P C -0.816 176.409 177.300 -0.125 0.000 1.208 156 P CA -0.267 62.747 63.100 -0.143 0.000 0.777 156 P CB 0.301 31.901 31.700 -0.167 0.000 0.875 157 Q N 1.305 121.059 119.800 -0.077 0.000 2.286 157 Q HA 0.157 4.530 4.340 0.055 0.000 0.290 157 Q C 1.553 177.523 176.000 -0.051 0.000 1.049 157 Q CA 1.593 57.366 55.803 -0.050 0.000 0.923 157 Q CB -0.112 28.609 28.738 -0.028 0.000 1.183 157 Q HN 0.893 nan 8.270 nan 0.000 0.383 158 G N 2.564 111.344 108.800 -0.034 0.000 2.179 158 G HA2 -0.326 3.666 3.960 0.055 0.000 0.260 158 G HA3 -0.326 3.666 3.960 0.055 0.000 0.260 158 G C 0.232 175.106 174.900 -0.044 0.000 0.977 158 G CA 0.561 45.650 45.100 -0.018 0.000 0.641 158 G HN 0.556 nan 8.290 nan 0.000 0.533 159 Q N 0.444 120.158 119.800 -0.145 0.000 2.322 159 Q HA 0.508 4.881 4.340 0.055 0.000 0.256 159 Q C 0.516 176.340 176.000 -0.293 0.000 0.960 159 Q CA -0.304 55.295 55.803 -0.341 0.000 0.934 159 Q CB 0.340 28.709 28.738 -0.615 0.000 1.200 159 Q HN 0.524 nan 8.270 nan 0.000 0.435 160 Q N 5.503 125.219 119.800 -0.139 0.000 2.241 160 Q HA 0.189 4.562 4.340 0.055 0.000 0.296 160 Q C -1.174 174.940 176.000 0.191 0.000 0.889 160 Q CA -0.199 55.642 55.803 0.063 0.000 1.089 160 Q CB 0.579 29.424 28.738 0.179 0.000 1.195 160 Q HN 0.556 nan 8.270 nan 0.000 0.451 161 W N -1.224 120.102 121.300 0.044 0.000 3.118 161 W HA 0.320 5.015 4.660 0.058 0.000 0.328 161 W C 0.110 176.620 176.519 -0.014 0.000 1.239 161 W CA -0.811 56.549 57.345 0.025 0.000 1.176 161 W CB 0.495 29.981 29.460 0.043 0.000 1.433 161 W HN -0.073 nan 8.180 nan 0.000 0.562 162 T N -1.154 113.564 114.554 0.274 0.000 3.033 162 T HA 0.316 4.699 4.350 0.055 0.000 0.248 162 T C 0.544 175.434 174.700 0.316 0.000 1.040 162 T CA 0.332 62.501 62.100 0.116 0.000 1.133 162 T CB 0.616 69.486 68.868 0.004 0.000 0.895 162 T HN 0.416 nan 8.240 nan 0.000 0.465 163 R N 0.984 121.766 120.500 0.470 0.000 2.774 163 R HA 0.519 4.892 4.340 0.055 0.000 0.272 163 R C -1.460 174.952 176.300 0.187 0.000 1.000 163 R CA -0.839 55.484 56.100 0.371 0.000 0.906 163 R CB 2.028 32.447 30.300 0.199 0.000 1.227 163 R HN 0.501 nan 8.270 nan 0.000 0.468 164 E N 2.813 123.010 120.200 -0.004 0.000 2.199 164 E HA 0.485 4.867 4.350 0.055 0.000 0.269 164 E C -0.919 175.640 176.600 -0.068 0.000 0.899 164 E CA -0.787 55.486 56.400 -0.212 0.000 0.772 164 E CB 1.857 31.276 29.700 -0.470 0.000 1.155 164 E HN 0.267 nan 8.360 nan 0.000 0.408 165 L N 2.034 123.227 121.223 -0.049 0.000 2.346 165 L HA 0.397 4.770 4.340 0.055 0.000 0.276 165 L C 0.271 177.123 176.870 -0.030 0.000 1.006 165 L CA -1.059 53.782 54.840 0.003 0.000 0.817 165 L CB 1.834 43.929 42.059 0.060 0.000 1.272 165 L HN 0.720 nan 8.230 nan 0.000 0.421 166 E N 3.238 123.428 120.200 -0.017 0.000 2.413 166 E HA 0.157 4.539 4.350 0.055 0.000 0.263 166 E C -0.951 175.644 176.600 -0.008 0.000 1.015 166 E CA -0.124 56.263 56.400 -0.021 0.000 0.916 166 E CB 1.019 30.713 29.700 -0.011 0.000 0.947 166 E HN 0.472 nan 8.360 nan 0.000 0.440 167 M N 5.103 124.697 119.600 -0.010 0.000 2.197 167 M HA 0.296 4.809 4.480 0.055 0.000 0.301 167 M C -1.823 174.482 176.300 0.009 0.000 0.987 167 M CA -0.794 54.510 55.300 0.007 0.000 0.921 167 M CB 1.531 34.132 32.600 0.002 0.000 1.569 167 M HN 0.248 nan 8.290 nan 0.000 0.431 168 V N 5.684 125.607 119.914 0.015 0.000 2.394 168 V HA 0.462 4.614 4.120 0.055 0.000 0.282 168 V C -0.566 175.496 176.094 -0.053 0.000 1.031 168 V CA -0.635 61.658 62.300 -0.013 0.000 0.881 168 V CB 1.551 33.372 31.823 -0.004 0.000 0.982 168 V HN 0.659 nan 8.190 nan 0.000 0.451 169 V N 5.347 125.194 119.914 -0.112 0.000 2.350 169 V HA 0.562 4.715 4.120 0.055 0.000 0.285 169 V C -0.254 175.723 176.094 -0.195 0.000 1.014 169 V CA -0.449 61.690 62.300 -0.268 0.000 0.831 169 V CB 1.117 32.753 31.823 -0.313 0.000 1.000 169 V HN 0.980 nan 8.190 nan 0.000 0.433 170 E N 3.558 123.646 120.200 -0.186 0.000 2.343 170 E HA 0.393 4.776 4.350 0.055 0.000 0.278 170 E C -0.631 175.908 176.600 -0.102 0.000 0.910 170 E CA -0.975 55.357 56.400 -0.113 0.000 0.757 170 E CB 1.756 31.416 29.700 -0.066 0.000 1.218 170 E HN 0.621 nan 8.360 nan 0.000 0.435 171 N N 1.217 119.872 118.700 -0.075 0.000 2.716 171 N HA -0.260 4.513 4.740 0.055 0.000 0.250 171 N C 0.657 176.136 175.510 -0.051 0.000 1.033 171 N CA 1.416 54.436 53.050 -0.050 0.000 0.727 171 N CB -1.038 37.432 38.487 -0.029 0.000 0.950 171 N HN 1.066 nan 8.380 nan 0.000 0.541 172 G N -2.287 106.460 108.800 -0.090 0.000 2.162 172 G HA2 -0.346 3.647 3.960 0.055 0.000 0.260 172 G HA3 -0.346 3.647 3.960 0.055 0.000 0.260 172 G C 0.231 175.087 174.900 -0.072 0.000 0.976 172 G CA 0.542 45.599 45.100 -0.071 0.000 0.655 172 G HN 0.600 nan 8.290 nan 0.000 0.533 173 C N -0.696 118.522 119.300 -0.136 0.000 2.614 173 C HA 0.782 5.275 4.460 0.055 0.000 0.320 173 C C -0.437 174.449 174.990 -0.174 0.000 1.200 173 C CA -1.220 57.780 59.018 -0.030 0.000 1.700 173 C CB 1.176 28.943 27.740 0.046 0.000 2.275 173 C HN 0.318 nan 8.230 nan 0.000 0.492 174 Y N 0.586 120.974 120.300 0.147 0.000 2.328 174 Y HA 0.511 5.073 4.550 0.021 0.000 0.336 174 Y C 0.530 176.573 175.900 0.239 0.000 0.960 174 Y CA -0.240 57.948 58.100 0.146 0.000 1.134 174 Y CB 1.600 40.136 38.460 0.127 0.000 1.166 174 Y HN 0.565 nan 8.280 nan 0.000 0.464 175 T N 5.210 119.911 114.554 0.246 0.000 2.840 175 T HA 0.500 4.882 4.350 0.055 0.000 0.287 175 T C -0.403 174.384 174.700 0.144 0.000 0.991 175 T CA -0.694 61.532 62.100 0.210 0.000 0.964 175 T CB 0.579 69.514 68.868 0.111 0.000 0.954 175 T HN 0.372 nan 8.240 nan 0.000 0.438 176 L N 3.339 124.660 121.223 0.163 0.000 2.350 176 L HA 0.509 4.882 4.340 0.055 0.000 0.275 176 L C 0.429 177.332 176.870 0.055 0.000 1.099 176 L CA -0.680 54.204 54.840 0.073 0.000 0.808 176 L CB 0.863 42.951 42.059 0.049 0.000 1.149 176 L HN 0.390 nan 8.230 nan 0.000 0.442 177 K N 1.743 122.171 120.400 0.047 0.000 2.323 177 K HA 0.294 4.647 4.320 0.055 0.000 0.259 177 K C -0.990 175.667 176.600 0.095 0.000 0.947 177 K CA -0.943 55.381 56.287 0.060 0.000 0.819 177 K CB 1.997 34.523 32.500 0.044 0.000 1.109 177 K HN 0.397 nan 8.250 nan 0.000 0.429 178 D N 0.992 121.488 120.400 0.159 0.000 2.360 178 D HA -0.015 4.657 4.640 0.055 0.000 0.242 178 D C 1.109 177.505 176.300 0.160 0.000 1.184 178 D CA 0.130 54.300 54.000 0.284 0.000 0.930 178 D CB 1.220 42.330 40.800 0.518 0.000 1.161 178 D HN 0.629 nan 8.370 nan 0.000 0.447 179 T N -1.135 113.469 114.554 0.084 0.000 3.043 179 T HA 0.085 4.467 4.350 0.055 0.000 0.263 179 T C 0.971 175.500 174.700 -0.284 0.000 1.094 179 T CA 0.279 62.285 62.100 -0.156 0.000 1.127 179 T CB -0.300 68.383 68.868 -0.309 0.000 0.905 179 T HN 0.214 nan 8.240 nan 0.000 0.490 180 F N 1.843 121.850 119.950 0.095 0.000 2.379 180 F HA 0.443 5.003 4.527 0.054 0.000 0.332 180 F C 1.100 176.932 175.800 0.053 0.000 1.096 180 F CA -1.183 56.832 58.000 0.025 0.000 1.105 180 F CB 1.061 40.026 39.000 -0.059 0.000 1.189 180 F HN -0.125 nan 8.300 nan 0.000 0.515 181 D N 0.173 120.697 120.400 0.207 0.000 2.346 181 D HA -0.049 4.623 4.640 0.055 0.000 0.206 181 D C 1.037 177.405 176.300 0.113 0.000 1.001 181 D CA 0.826 54.902 54.000 0.127 0.000 0.871 181 D CB -0.048 40.798 40.800 0.077 0.000 0.943 181 D HN 0.539 nan 8.370 nan 0.000 0.518 182 D N -0.264 120.201 120.400 0.110 0.000 2.462 182 D HA -0.011 4.661 4.640 0.055 0.000 0.221 182 D C 0.489 176.836 176.300 0.078 0.000 1.173 182 D CA -0.123 53.915 54.000 0.064 0.000 0.831 182 D CB -0.419 40.390 40.800 0.015 0.000 1.001 182 D HN -0.001 nan 8.370 nan 0.000 0.499 183 T N -2.903 111.748 114.554 0.161 0.000 2.897 183 T HA 0.648 5.031 4.350 0.055 0.000 0.278 183 T C 0.031 174.891 174.700 0.266 0.000 0.981 183 T CA -0.565 61.693 62.100 0.262 0.000 0.973 183 T CB 1.643 70.803 68.868 0.486 0.000 1.092 183 T HN -0.092 nan 8.240 nan 0.000 0.543 184 T N 1.396 116.140 114.554 0.318 0.000 2.906 184 T HA 0.452 4.835 4.350 0.055 0.000 0.302 184 T C -0.133 174.611 174.700 0.073 0.000 1.002 184 T CA -0.513 61.679 62.100 0.154 0.000 0.988 184 T CB 0.303 69.213 68.868 0.070 0.000 0.972 184 T HN 0.560 nan 8.240 nan 0.000 0.447 185 I N 4.120 124.597 120.570 -0.156 0.000 2.416 185 I HA 0.172 4.374 4.170 0.055 0.000 0.288 185 I C 1.268 177.167 176.117 -0.364 0.000 1.051 185 I CA -0.301 60.702 61.300 -0.495 0.000 1.375 185 I CB 1.130 38.792 38.000 -0.563 0.000 1.407 185 I HN 0.606 nan 8.210 nan 0.000 0.516 186 L N 5.729 126.668 121.223 -0.473 0.000 2.049 186 L HA 0.207 4.580 4.340 0.055 0.000 0.203 186 L C 1.149 177.524 176.870 -0.825 0.000 1.074 186 L CA 0.883 55.282 54.840 -0.734 0.000 0.749 186 L CB -0.322 41.024 42.059 -1.187 0.000 0.907 186 L HN 0.886 nan 8.230 nan 0.000 0.439 187 G N -2.156 106.223 108.800 -0.702 0.000 2.345 187 G HA2 0.127 4.120 3.960 0.055 0.000 0.285 187 G HA3 0.127 4.120 3.960 0.055 0.000 0.285 187 G C -2.380 172.543 174.900 0.039 0.000 1.297 187 G CA -0.429 44.430 45.100 -0.401 0.000 0.875 187 G HN 0.153 nan 8.290 nan 0.000 0.506 188 W N -0.825 120.613 121.300 0.231 0.000 2.719 188 W HA 0.866 5.547 4.660 0.035 0.000 0.352 188 W C -0.243 176.450 176.519 0.289 0.000 1.085 188 W CA -1.356 56.102 57.345 0.189 0.000 1.187 188 W CB 1.246 30.752 29.460 0.075 0.000 1.417 188 W HN 0.482 nan 8.180 nan 0.000 0.557 189 M N 2.994 122.827 119.600 0.387 0.000 2.383 189 M HA 0.588 5.101 4.480 0.055 0.000 0.325 189 M C -1.012 175.440 176.300 0.253 0.000 1.092 189 M CA -0.821 54.617 55.300 0.231 0.000 0.961 189 M CB 2.062 34.697 32.600 0.058 0.000 1.672 189 M HN 0.459 nan 8.290 nan 0.000 0.438 190 I N 1.670 122.409 120.570 0.280 0.000 2.582 190 I HA 0.223 4.426 4.170 0.055 0.000 0.292 190 I C -0.197 175.992 176.117 0.121 0.000 1.066 190 I CA -0.869 60.550 61.300 0.199 0.000 1.053 190 I CB 2.335 40.469 38.000 0.224 0.000 1.241 190 I HN 0.603 nan 8.210 nan 0.000 0.421 191 Q N 4.983 124.813 119.800 0.050 0.000 2.348 191 Q HA 0.252 4.625 4.340 0.055 0.000 0.251 191 Q C -0.854 175.178 176.000 0.053 0.000 1.113 191 Q CA 0.675 56.499 55.803 0.034 0.000 0.902 191 Q CB 0.616 29.361 28.738 0.013 0.000 1.333 191 Q HN 0.831 nan 8.270 nan 0.000 0.457 192 T N 2.003 116.590 114.554 0.054 0.000 2.775 192 T HA 0.241 4.624 4.350 0.055 0.000 0.320 192 T C -1.508 173.212 174.700 0.033 0.000 1.597 192 T CA -0.643 61.495 62.100 0.063 0.000 1.022 192 T CB 1.386 70.318 68.868 0.107 0.000 1.485 192 T HN 0.546 nan 8.240 nan 0.000 0.494 193 E N 1.203 121.424 120.200 0.035 0.000 2.345 193 E HA 0.387 4.770 4.350 0.055 0.000 0.259 193 E C -0.639 175.966 176.600 0.008 0.000 1.117 193 E CA -0.376 56.028 56.400 0.007 0.000 0.913 193 E CB 0.865 30.581 29.700 0.026 0.000 1.057 193 E HN 0.542 nan 8.360 nan 0.000 0.432 194 D N 1.098 121.478 120.400 -0.034 0.000 2.359 194 D HA 0.072 4.745 4.640 0.055 0.000 0.250 194 D C -0.526 175.778 176.300 0.006 0.000 1.264 194 D CA 0.118 54.095 54.000 -0.039 0.000 0.911 194 D CB 0.019 40.758 40.800 -0.102 0.000 1.056 194 D HN 0.394 nan 8.370 nan 0.000 0.499 195 T N 0.614 115.198 114.554 0.050 0.000 3.355 195 T HA 0.354 4.736 4.350 0.055 0.000 0.276 195 T C 0.164 174.913 174.700 0.081 0.000 1.003 195 T CA -0.734 61.401 62.100 0.059 0.000 0.943 195 T CB -0.043 68.861 68.868 0.060 0.000 1.158 195 T HN 0.277 nan 8.240 nan 0.000 0.513 196 E N 0.776 121.023 120.200 0.079 0.000 2.272 196 E HA 0.375 4.758 4.350 0.055 0.000 0.269 196 E C -1.150 175.507 176.600 0.096 0.000 0.877 196 E CA -1.058 55.409 56.400 0.111 0.000 0.755 196 E CB 2.135 31.922 29.700 0.145 0.000 1.192 196 E HN 0.349 nan 8.360 nan 0.000 0.422 197 Y N 0.000 120.310 120.300 0.017 0.000 2.660 197 Y HA 0.000 4.579 4.550 0.049 0.000 0.201 197 Y CA 0.000 58.103 58.100 0.004 0.000 1.940 197 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 197 Y HN 0.000 nan 8.280 nan 0.000 0.758