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 3ezl_1_A DATA FIRST_RESID 5 DATA SEQUENCE QRIAYVTGGM GGIGTSICQR LHKDGFRVVA GCGPNSPRRV KWLEDQKALG DATA SEQUENCE FDFYASEGNV GDWDSTKQAF DKVKAEVGEI DVLVNNAGIT RDVVFRKMTR DATA SEQUENCE EDWQAVIDTN LTSLFNVTKQ VIDGMVERGW GRIINISSVN GQKGQFGQTN DATA SEQUENCE YSTAKAGIHG FTMSLAQEVA TKGVTVNTVS PGYIGTDMVK AIRPDVLEKI DATA SEQUENCE VATIPVRRLG SPDEIGSIVA WLASEESGFS TGADFSLNGG LHM 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.967 176.000 -0.055 0.000 1.003 5 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 5 Q CB 0.000 28.677 28.738 -0.102 0.000 1.108 6 R N 0.822 121.264 120.500 -0.097 0.000 2.404 6 R HA 0.593 4.911 4.340 -0.037 0.000 0.291 6 R C -0.640 175.828 176.300 0.280 0.000 1.025 6 R CA -0.454 55.666 56.100 0.033 0.000 0.991 6 R CB 1.075 31.339 30.300 -0.060 0.000 1.053 6 R HN 0.201 nan 8.270 nan 0.000 0.479 7 I N 1.798 122.548 120.570 0.299 0.000 2.377 7 I HA 0.352 4.500 4.170 -0.037 0.000 0.293 7 I C -0.033 176.247 176.117 0.271 0.000 0.987 7 I CA -0.364 61.103 61.300 0.278 0.000 1.185 7 I CB 1.956 40.045 38.000 0.149 0.000 1.341 7 I HN 0.557 nan 8.210 nan 0.000 0.455 8 A N 6.142 129.066 122.820 0.173 0.000 2.330 8 A HA 0.585 4.883 4.320 -0.037 0.000 0.327 8 A C -1.499 176.131 177.584 0.077 0.000 1.155 8 A CA -0.413 51.618 52.037 -0.010 0.000 0.803 8 A CB 0.706 19.522 19.000 -0.306 0.000 1.208 8 A HN 0.695 nan 8.150 nan 0.000 0.477 9 Y N 2.280 122.571 120.300 -0.016 0.000 2.335 9 Y HA 0.548 5.076 4.550 -0.037 0.000 0.338 9 Y C -0.860 175.016 175.900 -0.040 0.000 0.977 9 Y CA -0.625 57.462 58.100 -0.022 0.000 1.114 9 Y CB 1.749 40.227 38.460 0.029 0.000 1.182 9 Y HN 0.428 nan 8.280 nan 0.000 0.463 10 V N 5.865 125.775 119.914 -0.008 0.000 2.350 10 V HA 0.223 4.321 4.120 -0.037 0.000 0.285 10 V C -0.005 176.101 176.094 0.019 0.000 1.014 10 V CA -0.782 61.522 62.300 0.006 0.000 0.831 10 V CB 1.322 33.067 31.823 -0.130 0.000 1.000 10 V HN 0.900 nan 8.190 nan 0.000 0.433 11 T N 1.095 115.747 114.554 0.162 0.000 2.898 11 T HA 0.465 4.793 4.350 -0.037 0.000 0.301 11 T C 1.142 175.829 174.700 -0.020 0.000 1.049 11 T CA 0.380 62.556 62.100 0.127 0.000 1.095 11 T CB 1.236 70.183 68.868 0.132 0.000 0.976 11 T HN 1.857 nan 8.240 nan 0.000 0.539 12 G N 1.022 109.784 108.800 -0.064 0.000 2.395 12 G HA2 -0.139 3.799 3.960 -0.037 0.000 0.300 12 G HA3 -0.139 3.799 3.960 -0.037 0.000 0.300 12 G C 0.878 175.669 174.900 -0.182 0.000 0.998 12 G CA 0.181 45.212 45.100 -0.115 0.000 1.046 12 G HN 1.457 nan 8.290 nan 0.000 0.513 13 G N -0.911 107.718 108.800 -0.285 0.000 2.744 13 G HA2 0.231 4.169 3.960 -0.037 0.000 0.211 13 G HA3 0.231 4.169 3.960 -0.037 0.000 0.211 13 G C 1.451 176.049 174.900 -0.505 0.000 1.143 13 G CA 0.860 45.743 45.100 -0.360 0.000 0.788 13 G HN 0.599 nan 8.290 nan 0.000 0.534 14 M N 0.554 119.776 119.600 -0.631 0.000 2.337 14 M HA 0.237 4.695 4.480 -0.037 0.000 0.256 14 M C 1.701 177.824 176.300 -0.295 0.000 1.075 14 M CA -0.162 54.594 55.300 -0.908 0.000 1.024 14 M CB 0.914 32.699 32.600 -1.358 0.000 1.429 14 M HN 0.126 nan 8.290 nan 0.000 0.497 15 G N 0.038 108.736 108.800 -0.170 0.000 2.583 15 G HA2 0.304 4.242 3.960 -0.037 0.000 0.275 15 G HA3 0.304 4.242 3.960 -0.037 0.000 0.275 15 G C 0.956 175.873 174.900 0.029 0.000 1.342 15 G CA 0.052 45.128 45.100 -0.041 0.000 1.030 15 G HN 0.343 nan 8.290 nan 0.000 0.520 16 G N -0.625 108.199 108.800 0.040 0.000 2.480 16 G HA2 -0.209 3.729 3.960 -0.037 0.000 0.216 16 G HA3 -0.209 3.729 3.960 -0.037 0.000 0.216 16 G C 1.724 176.649 174.900 0.042 0.000 1.200 16 G CA 1.114 46.246 45.100 0.054 0.000 0.782 16 G HN 0.462 nan 8.290 nan 0.000 0.554 17 I N 1.109 121.693 120.570 0.024 0.000 2.286 17 I HA -0.000 4.148 4.170 -0.037 0.000 0.245 17 I C 3.106 179.221 176.117 -0.003 0.000 1.104 17 I CA 0.868 62.178 61.300 0.016 0.000 1.397 17 I CB -0.450 37.559 38.000 0.016 0.000 1.072 17 I HN 0.251 nan 8.210 nan 0.000 0.417 18 G N 0.391 109.176 108.800 -0.025 0.000 2.476 18 G HA2 -0.266 3.672 3.960 -0.037 0.000 0.218 18 G HA3 -0.266 3.672 3.960 -0.037 0.000 0.218 18 G C 1.644 176.511 174.900 -0.054 0.000 1.164 18 G CA 1.637 46.695 45.100 -0.070 0.000 0.768 18 G HN 0.302 nan 8.290 nan 0.000 0.560 19 T N 1.467 116.041 114.554 0.033 0.000 2.684 19 T HA -0.131 4.197 4.350 -0.037 0.000 0.267 19 T C 2.846 177.545 174.700 -0.001 0.000 1.036 19 T CA 1.664 63.842 62.100 0.130 0.000 1.148 19 T CB -0.364 68.673 68.868 0.282 0.000 0.863 19 T HN 0.311 nan 8.240 nan 0.000 0.436 20 S N 1.367 117.069 115.700 0.003 0.000 2.382 20 S HA -0.021 4.427 4.470 -0.037 0.000 0.228 20 S C 2.061 176.650 174.600 -0.018 0.000 1.027 20 S CA 0.901 59.094 58.200 -0.012 0.000 0.991 20 S CB -0.484 62.726 63.200 0.017 0.000 0.823 20 S HN 0.412 nan 8.310 nan 0.000 0.469 21 I N 1.201 121.758 120.570 -0.022 0.000 2.179 21 I HA -0.227 3.921 4.170 -0.037 0.000 0.242 21 I C 2.474 178.566 176.117 -0.042 0.000 1.088 21 I CA 0.870 62.155 61.300 -0.025 0.000 1.357 21 I CB -0.584 37.392 38.000 -0.039 0.000 1.051 21 I HN 0.332 nan 8.210 nan 0.000 0.409 22 C N 0.233 119.463 119.300 -0.116 0.000 2.413 22 C HA -0.196 4.242 4.460 -0.037 0.000 0.277 22 C C 2.878 177.893 174.990 0.041 0.000 1.228 22 C CA 0.926 59.821 59.018 -0.206 0.000 1.731 22 C CB -1.165 26.179 27.740 -0.660 0.000 2.042 22 C HN 0.517 nan 8.230 nan 0.000 0.468 23 Q N -0.006 119.749 119.800 -0.074 0.000 2.112 23 Q HA -0.263 4.055 4.340 -0.037 0.000 0.206 23 Q C 2.408 178.424 176.000 0.028 0.000 0.987 23 Q CA 1.812 57.416 55.803 -0.333 0.000 0.858 23 Q CB -0.259 28.085 28.738 -0.657 0.000 0.905 23 Q HN 0.497 nan 8.270 nan 0.000 0.420 24 R N 0.824 121.367 120.500 0.072 0.000 2.090 24 R HA -0.035 4.283 4.340 -0.037 0.000 0.228 24 R C 1.923 178.360 176.300 0.229 0.000 1.110 24 R CA 1.121 57.312 56.100 0.151 0.000 0.973 24 R CB -0.404 29.961 30.300 0.108 0.000 0.869 24 R HN 0.226 nan 8.270 nan 0.000 0.440 25 L N -0.133 121.220 121.223 0.216 0.000 2.093 25 L HA -0.178 4.140 4.340 -0.037 0.000 0.208 25 L C 2.568 179.718 176.870 0.467 0.000 1.085 25 L CA 1.485 56.508 54.840 0.305 0.000 0.755 25 L CB -0.763 41.338 42.059 0.069 0.000 0.904 25 L HN 0.379 nan 8.230 nan 0.000 0.435 26 H N 1.543 120.831 119.070 0.364 0.000 2.290 26 H HA -0.169 4.365 4.556 -0.037 0.000 0.298 26 H C 2.071 177.575 175.328 0.293 0.000 1.087 26 H CA 1.737 58.015 56.048 0.383 0.000 1.291 26 H CB 0.146 30.190 29.762 0.471 0.000 1.369 26 H HN 0.249 nan 8.280 nan 0.000 0.492 27 K N 0.005 120.722 120.400 0.528 0.000 2.160 27 K HA -0.141 4.157 4.320 -0.037 0.000 0.206 27 K C 1.260 178.005 176.600 0.241 0.000 1.047 27 K CA 1.531 58.035 56.287 0.361 0.000 0.930 27 K CB -0.019 32.657 32.500 0.293 0.000 0.720 27 K HN 0.325 nan 8.250 nan 0.000 0.450 28 D N -0.633 119.919 120.400 0.253 0.000 2.336 28 D HA 0.049 4.667 4.640 -0.037 0.000 0.229 28 D C 0.804 177.131 176.300 0.044 0.000 1.061 28 D CA 0.622 54.726 54.000 0.173 0.000 0.875 28 D CB 0.449 41.404 40.800 0.257 0.000 0.904 28 D HN 0.414 nan 8.370 nan 0.000 0.525 29 G N -0.054 108.777 108.800 0.052 0.000 2.131 29 G HA2 -0.259 3.679 3.960 -0.037 0.000 0.223 29 G HA3 -0.259 3.679 3.960 -0.037 0.000 0.223 29 G C -0.023 174.767 174.900 -0.184 0.000 0.990 29 G CA -0.633 44.411 45.100 -0.094 0.000 0.671 29 G HN 0.234 nan 8.290 nan 0.000 0.521 30 F N 0.360 120.314 119.950 0.007 0.000 2.385 30 F HA 0.632 5.137 4.527 -0.036 0.000 0.336 30 F C 1.099 176.899 175.800 0.000 0.000 1.100 30 F CA -0.788 57.228 58.000 0.027 0.000 1.116 30 F CB 1.012 40.063 39.000 0.086 0.000 1.166 30 F HN 0.058 nan 8.300 nan 0.000 0.511 31 R N 1.831 122.475 120.500 0.239 0.000 2.347 31 R HA 0.497 4.815 4.340 -0.037 0.000 0.304 31 R C -1.534 174.966 176.300 0.334 0.000 1.072 31 R CA -0.074 56.175 56.100 0.249 0.000 0.980 31 R CB 0.398 30.835 30.300 0.230 0.000 0.986 31 R HN 0.514 nan 8.270 nan 0.000 0.448 32 V N 5.725 125.884 119.914 0.408 0.000 2.487 32 V HA 0.333 4.431 4.120 -0.037 0.000 0.298 32 V C -0.623 175.670 176.094 0.332 0.000 1.028 32 V CA -0.820 61.685 62.300 0.340 0.000 0.860 32 V CB 2.006 34.081 31.823 0.420 0.000 0.991 32 V HN 0.481 nan 8.190 nan 0.000 0.427 33 V N 3.886 123.834 119.914 0.056 0.000 2.398 33 V HA 0.763 4.861 4.120 -0.037 0.000 0.286 33 V C 0.411 176.232 176.094 -0.454 0.000 1.026 33 V CA -0.523 61.689 62.300 -0.146 0.000 0.868 33 V CB 1.668 33.272 31.823 -0.366 0.000 0.982 33 V HN 0.967 nan 8.190 nan 0.000 0.443 34 A N 3.711 126.302 122.820 -0.381 0.000 2.258 34 A HA 0.763 5.061 4.320 -0.037 0.000 0.316 34 A C 0.485 177.752 177.584 -0.528 0.000 1.279 34 A CA -0.159 51.574 52.037 -0.505 0.000 0.876 34 A CB 0.708 19.343 19.000 -0.609 0.000 1.170 34 A HN 1.036 nan 8.150 nan 0.000 0.520 35 G N 0.671 109.172 108.800 -0.498 0.000 2.390 35 G HA2 0.497 4.435 3.960 -0.037 0.000 0.270 35 G HA3 0.497 4.435 3.960 -0.037 0.000 0.270 35 G C 0.161 174.914 174.900 -0.245 0.000 1.211 35 G CA 0.394 45.324 45.100 -0.282 0.000 0.842 35 G HN 1.685 nan 8.290 nan 0.000 0.519 36 C N 0.423 119.615 119.300 -0.180 0.000 3.340 36 C HA 0.961 5.399 4.460 -0.037 0.000 0.333 36 C C 0.808 175.745 174.990 -0.090 0.000 1.464 36 C CA -0.405 58.514 59.018 -0.166 0.000 1.337 36 C CB 1.228 28.837 27.740 -0.219 0.000 1.740 36 C HN 1.030 nan 8.230 nan 0.000 0.450 37 G N 0.657 109.412 108.800 -0.076 0.000 2.539 37 G HA2 0.577 4.515 3.960 -0.037 0.000 0.258 37 G HA3 0.577 4.515 3.960 -0.037 0.000 0.258 37 G C -2.904 171.976 174.900 -0.033 0.000 1.202 37 G CA -0.824 44.250 45.100 -0.044 0.000 0.851 37 G HN 0.733 nan 8.290 nan 0.000 0.556 38 P HA 0.088 nan 4.420 nan 0.000 0.267 38 P C -0.043 177.251 177.300 -0.010 0.000 1.205 38 P CA 0.204 63.297 63.100 -0.012 0.000 0.765 38 P CB 0.241 31.938 31.700 -0.005 0.000 0.828 39 N N -0.516 118.180 118.700 -0.007 0.000 2.740 39 N HA -0.186 4.532 4.740 -0.037 0.000 0.248 39 N C -0.374 175.134 175.510 -0.004 0.000 1.062 39 N CA 0.269 53.317 53.050 -0.002 0.000 0.704 39 N CB -1.254 37.234 38.487 0.002 0.000 0.968 39 N HN 0.375 nan 8.380 nan 0.000 0.547 40 S N 0.696 116.388 115.700 -0.013 0.000 2.525 40 S HA 0.126 4.574 4.470 -0.037 0.000 0.285 40 S C -0.628 173.973 174.600 0.001 0.000 1.283 40 S CA -1.204 56.985 58.200 -0.017 0.000 1.072 40 S CB 0.770 63.945 63.200 -0.042 0.000 0.867 40 S HN 0.160 nan 8.310 nan 0.000 0.492 41 P HA 0.054 nan 4.420 nan 0.000 0.233 41 P C 1.058 178.378 177.300 0.032 0.000 1.167 41 P CA 0.671 63.782 63.100 0.018 0.000 0.770 41 P CB 0.018 31.728 31.700 0.015 0.000 0.837 42 R N 0.273 120.792 120.500 0.031 0.000 2.282 42 R HA 0.180 4.498 4.340 -0.037 0.000 0.195 42 R C 2.192 178.557 176.300 0.110 0.000 0.909 42 R CA 0.665 56.805 56.100 0.067 0.000 1.039 42 R CB -1.390 28.936 30.300 0.044 0.000 1.015 42 R HN 0.098 nan 8.270 nan 0.000 0.513 43 R N 0.434 120.972 120.500 0.064 0.000 2.097 43 R HA -0.139 4.179 4.340 -0.037 0.000 0.236 43 R C 1.925 178.335 176.300 0.184 0.000 1.135 43 R CA 2.350 58.505 56.100 0.092 0.000 0.934 43 R CB -0.671 29.651 30.300 0.037 0.000 0.846 43 R HN 0.263 nan 8.270 nan 0.000 0.431 44 V N 1.237 121.226 119.914 0.125 0.000 2.307 44 V HA -0.223 3.875 4.120 -0.037 0.000 0.245 44 V C 2.923 179.093 176.094 0.127 0.000 1.045 44 V CA 2.577 64.947 62.300 0.117 0.000 1.024 44 V CB -1.094 30.773 31.823 0.073 0.000 0.651 44 V HN 0.644 nan 8.190 nan 0.000 0.449 45 K N -0.462 120.010 120.400 0.120 0.000 2.034 45 K HA -0.343 3.955 4.320 -0.037 0.000 0.214 45 K C 1.842 178.533 176.600 0.151 0.000 1.051 45 K CA 2.334 58.687 56.287 0.109 0.000 0.931 45 K CB -1.733 30.828 32.500 0.102 0.000 0.715 45 K HN 0.706 nan 8.250 nan 0.000 0.446 46 W N 0.690 122.008 121.300 0.030 0.000 2.335 46 W HA -0.134 4.504 4.660 -0.037 0.000 0.311 46 W C 1.924 178.487 176.519 0.073 0.000 1.213 46 W CA 1.988 59.359 57.345 0.044 0.000 1.274 46 W CB -0.222 29.254 29.460 0.026 0.000 1.148 46 W HN 0.241 nan 8.180 nan 0.000 0.498 47 L N 0.372 121.815 121.223 0.366 0.000 2.079 47 L HA -0.239 4.079 4.340 -0.037 0.000 0.210 47 L C 2.700 179.562 176.870 -0.013 0.000 1.081 47 L CA 1.453 56.415 54.840 0.204 0.000 0.752 47 L CB -0.756 41.454 42.059 0.251 0.000 0.896 47 L HN 0.009 nan 8.230 nan 0.000 0.433 48 E N 0.035 120.239 120.200 0.007 0.000 2.015 48 E HA -0.198 4.130 4.350 -0.037 0.000 0.191 48 E C 1.797 178.345 176.600 -0.087 0.000 0.991 48 E CA 1.254 57.635 56.400 -0.032 0.000 0.802 48 E CB -0.339 29.358 29.700 -0.004 0.000 0.759 48 E HN 0.427 nan 8.360 nan 0.000 0.447 49 D N 0.931 121.276 120.400 -0.092 0.000 2.200 49 D HA -0.206 4.412 4.640 -0.037 0.000 0.192 49 D C 1.942 178.133 176.300 -0.181 0.000 1.008 49 D CA 1.238 55.162 54.000 -0.127 0.000 0.872 49 D CB -0.227 40.497 40.800 -0.126 0.000 0.923 49 D HN 0.158 nan 8.370 nan 0.000 0.447 50 Q N -0.101 119.521 119.800 -0.296 0.000 2.187 50 Q HA -0.043 4.275 4.340 -0.037 0.000 0.199 50 Q C 2.472 178.351 176.000 -0.202 0.000 0.957 50 Q CA 1.448 57.103 55.803 -0.247 0.000 0.857 50 Q CB -0.388 28.078 28.738 -0.453 0.000 0.929 50 Q HN 0.491 nan 8.270 nan 0.000 0.453 51 K N 1.247 121.522 120.400 -0.209 0.000 2.032 51 K HA -0.043 4.255 4.320 -0.037 0.000 0.209 51 K C 2.188 178.665 176.600 -0.204 0.000 1.048 51 K CA 1.679 57.843 56.287 -0.206 0.000 0.927 51 K CB -1.282 31.133 32.500 -0.141 0.000 0.712 51 K HN 0.313 nan 8.250 nan 0.000 0.441 52 A N 0.722 123.449 122.820 -0.156 0.000 1.948 52 A HA -0.007 4.291 4.320 -0.037 0.000 0.220 52 A C 2.207 179.688 177.584 -0.172 0.000 1.177 52 A CA 1.707 53.662 52.037 -0.137 0.000 0.636 52 A CB -0.340 18.603 19.000 -0.096 0.000 0.815 52 A HN 0.477 nan 8.150 nan 0.000 0.449 53 L N -1.546 119.563 121.223 -0.189 0.000 2.629 53 L HA 0.343 4.661 4.340 -0.037 0.000 0.230 53 L C 1.497 178.011 176.870 -0.592 0.000 1.151 53 L CA 0.455 55.160 54.840 -0.224 0.000 0.924 53 L CB -0.025 42.033 42.059 -0.002 0.000 1.137 53 L HN 0.563 nan 8.230 nan 0.000 0.457 54 G N -0.486 107.942 108.800 -0.620 0.000 2.195 54 G HA2 -0.262 3.676 3.960 -0.037 0.000 0.224 54 G HA3 -0.262 3.676 3.960 -0.037 0.000 0.224 54 G C -0.016 174.249 174.900 -1.059 0.000 0.990 54 G CA -0.582 44.017 45.100 -0.835 0.000 0.639 54 G HN 0.170 nan 8.290 nan 0.000 0.514 55 F N 2.750 122.325 119.950 -0.626 0.000 2.375 55 F HA 0.495 5.001 4.527 -0.036 0.000 0.361 55 F C -0.104 175.140 175.800 -0.927 0.000 1.117 55 F CA -1.551 55.771 58.000 -1.130 0.000 1.037 55 F CB 1.426 39.500 39.000 -1.543 0.000 1.192 55 F HN 0.115 nan 8.300 nan 0.000 0.452 56 D N 3.104 123.254 120.400 -0.417 0.000 2.428 56 D HA 0.231 4.849 4.640 -0.037 0.000 0.221 56 D C -0.772 175.393 176.300 -0.226 0.000 1.123 56 D CA -0.217 53.619 54.000 -0.273 0.000 0.869 56 D CB 0.275 40.970 40.800 -0.175 0.000 1.032 56 D HN 0.022 nan 8.370 nan 0.000 0.506 57 F N 1.344 121.297 119.950 0.006 0.000 2.440 57 F HA 0.398 4.904 4.527 -0.036 0.000 0.328 57 F C 0.187 175.930 175.800 -0.095 0.000 1.070 57 F CA -1.116 56.920 58.000 0.061 0.000 1.011 57 F CB 0.816 39.979 39.000 0.272 0.000 1.226 57 F HN 0.168 nan 8.300 nan 0.000 0.491 58 Y N 0.541 121.029 120.300 0.312 0.000 2.352 58 Y HA 0.616 5.144 4.550 -0.037 0.000 0.326 58 Y C 0.318 176.263 175.900 0.076 0.000 1.166 58 Y CA -1.025 57.163 58.100 0.146 0.000 1.182 58 Y CB 0.866 39.360 38.460 0.058 0.000 1.216 58 Y HN 0.642 nan 8.280 nan 0.000 0.474 59 A N 1.556 124.489 122.820 0.189 0.000 2.320 59 A HA 0.742 5.040 4.320 -0.037 0.000 0.334 59 A C -0.554 177.004 177.584 -0.043 0.000 1.147 59 A CA -0.581 51.470 52.037 0.024 0.000 0.820 59 A CB 1.265 20.297 19.000 0.053 0.000 1.218 59 A HN 0.590 nan 8.150 nan 0.000 0.482 60 S N 1.040 116.655 115.700 -0.142 0.000 2.720 60 S HA 0.402 4.850 4.470 -0.037 0.000 0.278 60 S C -1.031 173.519 174.600 -0.084 0.000 1.172 60 S CA -0.544 57.586 58.200 -0.117 0.000 1.019 60 S CB 0.700 63.796 63.200 -0.173 0.000 1.049 60 S HN 0.690 nan 8.310 nan 0.000 0.483 61 E N 2.185 122.356 120.200 -0.050 0.000 2.277 61 E HA 0.680 5.008 4.350 -0.037 0.000 0.274 61 E C 0.153 176.740 176.600 -0.022 0.000 1.022 61 E CA -0.888 55.489 56.400 -0.039 0.000 0.853 61 E CB 1.702 31.386 29.700 -0.028 0.000 1.086 61 E HN 0.823 nan 8.360 nan 0.000 0.397 62 G N 1.640 110.431 108.800 -0.014 0.000 2.404 62 G HA2 0.086 4.024 3.960 -0.037 0.000 0.298 62 G HA3 0.086 4.024 3.960 -0.037 0.000 0.298 62 G C -1.635 173.265 174.900 0.000 0.000 1.577 62 G CA -0.936 44.163 45.100 -0.002 0.000 0.847 62 G HN 0.370 nan 8.290 nan 0.000 0.598 63 N N 0.836 119.536 118.700 0.001 0.000 2.485 63 N HA 0.309 5.027 4.740 -0.037 0.000 0.243 63 N C 1.578 177.091 175.510 0.005 0.000 0.987 63 N CA -0.055 52.997 53.050 0.003 0.000 0.940 63 N CB 1.695 40.186 38.487 0.007 0.000 1.122 63 N HN 0.949 nan 8.380 nan 0.000 0.509 64 V N 1.979 121.896 119.914 0.004 0.000 2.913 64 V HA 0.096 4.194 4.120 -0.037 0.000 0.260 64 V C 1.658 177.753 176.094 0.003 0.000 1.098 64 V CA 1.760 64.058 62.300 -0.003 0.000 1.121 64 V CB -0.987 30.831 31.823 -0.010 0.000 0.714 64 V HN 0.548 nan 8.190 nan 0.000 0.487 65 G N 0.404 109.209 108.800 0.009 0.000 2.848 65 G HA2 0.052 3.990 3.960 -0.037 0.000 0.208 65 G HA3 0.052 3.990 3.960 -0.037 0.000 0.208 65 G C 0.080 175.013 174.900 0.055 0.000 1.152 65 G CA 0.674 45.786 45.100 0.020 0.000 0.789 65 G HN 0.679 nan 8.290 nan 0.000 0.531 66 D N -1.825 118.614 120.400 0.065 0.000 2.863 66 D HA 0.176 4.794 4.640 -0.037 0.000 0.245 66 D C 0.739 177.116 176.300 0.129 0.000 1.211 66 D CA -0.968 53.094 54.000 0.103 0.000 0.888 66 D CB 0.675 41.515 40.800 0.067 0.000 1.483 66 D HN -0.036 nan 8.370 nan 0.000 0.533 67 W N 4.192 125.513 121.300 0.034 0.000 2.354 67 W HA -0.171 4.466 4.660 -0.038 0.000 0.315 67 W C 0.536 177.069 176.519 0.023 0.000 1.206 67 W CA 1.410 58.776 57.345 0.036 0.000 1.290 67 W CB 0.027 29.527 29.460 0.065 0.000 1.152 67 W HN 0.504 nan 8.180 nan 0.000 0.489 68 D N -0.084 120.384 120.400 0.114 0.000 2.097 68 D HA -0.192 4.426 4.640 -0.037 0.000 0.195 68 D C 2.336 178.589 176.300 -0.079 0.000 0.989 68 D CA 2.026 56.035 54.000 0.016 0.000 0.827 68 D CB -0.830 40.040 40.800 0.117 0.000 0.966 68 D HN 0.092 nan 8.370 nan 0.000 0.456 69 S N -0.313 115.367 115.700 -0.034 0.000 2.359 69 S HA -0.170 4.278 4.470 -0.037 0.000 0.224 69 S C 2.010 176.566 174.600 -0.074 0.000 1.035 69 S CA 2.068 60.246 58.200 -0.037 0.000 1.018 69 S CB -0.376 62.819 63.200 -0.007 0.000 0.876 69 S HN 0.218 nan 8.310 nan 0.000 0.448 70 T N 1.599 116.078 114.554 -0.126 0.000 2.746 70 T HA -0.080 4.248 4.350 -0.037 0.000 0.267 70 T C 1.860 176.451 174.700 -0.181 0.000 1.039 70 T CA 1.639 63.663 62.100 -0.126 0.000 1.142 70 T CB -0.312 68.430 68.868 -0.211 0.000 0.866 70 T HN 0.524 nan 8.240 nan 0.000 0.444 71 K N 0.924 121.053 120.400 -0.451 0.000 2.026 71 K HA -0.165 4.133 4.320 -0.037 0.000 0.208 71 K C 2.426 178.932 176.600 -0.156 0.000 1.048 71 K CA 1.427 57.451 56.287 -0.440 0.000 0.929 71 K CB -0.100 32.039 32.500 -0.602 0.000 0.713 71 K HN 0.362 nan 8.250 nan 0.000 0.439 72 Q N -0.147 119.586 119.800 -0.113 0.000 2.096 72 Q HA -0.166 4.152 4.340 -0.037 0.000 0.204 72 Q C 2.168 178.149 176.000 -0.031 0.000 0.982 72 Q CA 1.663 57.437 55.803 -0.048 0.000 0.850 72 Q CB -0.234 28.485 28.738 -0.033 0.000 0.901 72 Q HN 0.460 nan 8.270 nan 0.000 0.422 73 A N 0.245 123.048 122.820 -0.029 0.000 1.908 73 A HA -0.175 4.123 4.320 -0.037 0.000 0.218 73 A C 1.769 179.287 177.584 -0.111 0.000 1.181 73 A CA 1.315 53.317 52.037 -0.057 0.000 0.627 73 A CB -0.718 18.249 19.000 -0.056 0.000 0.818 73 A HN 0.345 nan 8.150 nan 0.000 0.445 74 F N 0.052 119.919 119.950 -0.139 0.000 2.293 74 F HA -0.060 4.445 4.527 -0.037 0.000 0.297 74 F C 2.036 177.776 175.800 -0.099 0.000 1.089 74 F CA 1.102 59.014 58.000 -0.146 0.000 1.377 74 F CB -0.077 38.766 39.000 -0.262 0.000 1.051 74 F HN 0.167 nan 8.300 nan 0.000 0.511 75 D N 0.450 120.885 120.400 0.058 0.000 2.116 75 D HA -0.224 4.394 4.640 -0.037 0.000 0.193 75 D C 2.130 178.430 176.300 0.000 0.000 0.998 75 D CA 1.305 55.316 54.000 0.017 0.000 0.836 75 D CB -0.338 40.461 40.800 -0.002 0.000 0.951 75 D HN 0.192 nan 8.370 nan 0.000 0.449 76 K N 0.540 120.930 120.400 -0.016 0.000 2.026 76 K HA -0.100 4.198 4.320 -0.037 0.000 0.208 76 K C 2.027 178.600 176.600 -0.044 0.000 1.048 76 K CA 0.815 57.086 56.287 -0.027 0.000 0.929 76 K CB -0.066 32.416 32.500 -0.030 0.000 0.713 76 K HN -0.081 nan 8.250 nan 0.000 0.439 77 V N 1.608 121.483 119.914 -0.066 0.000 2.407 77 V HA -0.227 3.871 4.120 -0.037 0.000 0.248 77 V C 2.027 178.085 176.094 -0.061 0.000 1.055 77 V CA 1.807 64.055 62.300 -0.087 0.000 1.049 77 V CB -0.346 31.417 31.823 -0.100 0.000 0.662 77 V HN 0.348 nan 8.190 nan 0.000 0.455 78 K N -0.033 120.358 120.400 -0.015 0.000 2.211 78 K HA -0.057 4.241 4.320 -0.037 0.000 0.203 78 K C 2.147 178.738 176.600 -0.015 0.000 1.050 78 K CA 1.310 57.598 56.287 0.001 0.000 0.945 78 K CB -0.267 32.249 32.500 0.027 0.000 0.732 78 K HN 0.501 nan 8.250 nan 0.000 0.451 79 A N 0.969 123.777 122.820 -0.021 0.000 1.975 79 A HA -0.082 4.216 4.320 -0.037 0.000 0.215 79 A C 1.592 179.158 177.584 -0.030 0.000 1.170 79 A CA 1.035 53.062 52.037 -0.017 0.000 0.656 79 A CB 0.020 19.014 19.000 -0.010 0.000 0.821 79 A HN 0.220 nan 8.150 nan 0.000 0.449 80 E N -1.155 119.014 120.200 -0.053 0.000 2.330 80 E HA 0.102 4.430 4.350 -0.037 0.000 0.200 80 E C 1.483 177.996 176.600 -0.144 0.000 0.922 80 E CA 0.653 57.012 56.400 -0.069 0.000 0.935 80 E CB 0.434 30.099 29.700 -0.057 0.000 0.917 80 E HN 0.362 nan 8.360 nan 0.000 0.491 81 V N -0.295 119.494 119.914 -0.208 0.000 2.721 81 V HA 0.364 4.462 4.120 -0.037 0.000 0.236 81 V C 0.929 176.932 176.094 -0.152 0.000 1.116 81 V CA 0.859 62.965 62.300 -0.324 0.000 1.148 81 V CB 0.778 32.298 31.823 -0.505 0.000 0.886 81 V HN 0.361 nan 8.190 nan 0.000 0.490 82 G N -0.274 108.473 108.800 -0.088 0.000 2.352 82 G HA2 0.150 4.088 3.960 -0.037 0.000 0.283 82 G HA3 0.150 4.088 3.960 -0.037 0.000 0.283 82 G C -1.788 173.119 174.900 0.012 0.000 1.308 82 G CA -0.768 44.315 45.100 -0.028 0.000 0.892 82 G HN 0.021 nan 8.290 nan 0.000 0.504 83 E N 0.427 120.648 120.200 0.035 0.000 2.338 83 E HA 0.343 4.671 4.350 -0.037 0.000 0.272 83 E C 0.272 176.933 176.600 0.101 0.000 1.029 83 E CA -0.450 55.989 56.400 0.064 0.000 0.872 83 E CB 1.247 30.981 29.700 0.057 0.000 1.015 83 E HN 0.336 nan 8.360 nan 0.000 0.417 84 I N 3.634 124.282 120.570 0.130 0.000 2.396 84 I HA -0.008 4.140 4.170 -0.037 0.000 0.289 84 I C 1.217 177.438 176.117 0.174 0.000 1.056 84 I CA 0.173 61.575 61.300 0.170 0.000 1.365 84 I CB 0.192 38.321 38.000 0.214 0.000 1.407 84 I HN 0.398 nan 8.210 nan 0.000 0.509 85 D N 4.754 125.292 120.400 0.231 0.000 2.277 85 D HA 0.050 4.668 4.640 -0.037 0.000 0.209 85 D C 0.239 176.732 176.300 0.322 0.000 0.970 85 D CA 1.091 55.297 54.000 0.343 0.000 0.874 85 D CB 1.074 42.145 40.800 0.451 0.000 0.982 85 D HN 0.213 nan 8.370 nan 0.000 0.504 86 V N 2.182 122.223 119.914 0.212 0.000 2.443 86 V HA 0.271 4.369 4.120 -0.037 0.000 0.293 86 V C -0.813 175.306 176.094 0.040 0.000 1.021 86 V CA -0.833 61.505 62.300 0.064 0.000 0.848 86 V CB 2.430 34.181 31.823 -0.119 0.000 0.998 86 V HN -0.043 nan 8.190 nan 0.000 0.424 87 L N 6.771 128.011 121.223 0.030 0.000 2.313 87 L HA 0.752 5.070 4.340 -0.037 0.000 0.283 87 L C -0.597 176.289 176.870 0.026 0.000 1.013 87 L CA -0.093 54.783 54.840 0.061 0.000 0.816 87 L CB 1.927 44.004 42.059 0.029 0.000 1.236 87 L HN 0.427 nan 8.230 nan 0.000 0.419 88 V N 4.824 124.766 119.914 0.047 0.000 2.334 88 V HA 0.386 4.484 4.120 -0.037 0.000 0.281 88 V C -0.158 175.961 176.094 0.042 0.000 1.016 88 V CA -0.579 61.734 62.300 0.022 0.000 0.832 88 V CB 1.134 32.950 31.823 -0.011 0.000 0.999 88 V HN 0.785 nan 8.190 nan 0.000 0.439 89 N N 3.841 122.554 118.700 0.021 0.000 2.482 89 N HA 0.194 4.912 4.740 -0.037 0.000 0.242 89 N C 0.629 176.137 175.510 -0.002 0.000 1.100 89 N CA -0.179 52.873 53.050 0.003 0.000 0.946 89 N CB 0.256 38.723 38.487 -0.032 0.000 1.227 89 N HN 0.677 nan 8.380 nan 0.000 0.508 90 N N 1.418 120.118 118.700 0.000 0.000 2.159 90 N HA 0.179 4.897 4.740 -0.037 0.000 0.217 90 N C -0.486 175.016 175.510 -0.013 0.000 1.223 90 N CA -0.316 52.730 53.050 -0.007 0.000 0.896 90 N CB 0.587 39.066 38.487 -0.014 0.000 1.064 90 N HN 0.465 nan 8.380 nan 0.000 0.518 91 A N -0.227 122.583 122.820 -0.016 0.000 2.407 91 A HA 0.677 4.975 4.320 -0.037 0.000 0.248 91 A C 0.528 178.101 177.584 -0.019 0.000 1.082 91 A CA 0.418 52.443 52.037 -0.019 0.000 0.785 91 A CB 0.089 19.078 19.000 -0.018 0.000 1.020 91 A HN 0.316 nan 8.150 nan 0.000 0.489 92 G N 0.171 108.970 108.800 -0.002 0.000 2.498 92 G HA2 0.525 4.463 3.960 -0.037 0.000 0.301 92 G HA3 0.525 4.463 3.960 -0.037 0.000 0.301 92 G C -0.810 174.125 174.900 0.059 0.000 1.577 92 G CA -0.100 45.011 45.100 0.017 0.000 0.868 92 G HN 1.472 nan 8.290 nan 0.000 0.599 93 I N -0.915 119.698 120.570 0.071 0.000 3.023 93 I HA 0.963 5.111 4.170 -0.037 0.000 0.312 93 I C 0.121 176.342 176.117 0.174 0.000 1.056 93 I CA -0.961 60.389 61.300 0.084 0.000 1.033 93 I CB 2.537 40.558 38.000 0.035 0.000 1.233 93 I HN 0.663 nan 8.210 nan 0.000 0.462 94 T N 0.862 115.478 114.554 0.104 0.000 2.942 94 T HA 0.690 5.018 4.350 -0.037 0.000 0.289 94 T C -0.349 174.381 174.700 0.050 0.000 1.044 94 T CA -0.815 61.335 62.100 0.084 0.000 1.023 94 T CB 1.915 70.747 68.868 -0.060 0.000 1.123 94 T HN 0.934 nan 8.240 nan 0.000 0.512 95 R N 1.189 121.719 120.500 0.049 0.000 2.994 95 R HA 0.249 4.567 4.340 -0.037 0.000 0.219 95 R C -1.710 174.615 176.300 0.041 0.000 1.645 95 R CA -0.316 55.806 56.100 0.037 0.000 1.362 95 R CB -0.091 30.231 30.300 0.037 0.000 1.572 95 R HN 0.693 nan 8.270 nan 0.000 0.659 96 D N 1.327 121.743 120.400 0.027 0.000 2.350 96 D HA 0.357 4.975 4.640 -0.037 0.000 0.249 96 D C -0.657 175.658 176.300 0.025 0.000 1.119 96 D CA 0.161 54.176 54.000 0.026 0.000 0.886 96 D CB 2.028 42.838 40.800 0.016 0.000 1.195 96 D HN 0.141 nan 8.370 nan 0.000 0.437 97 V N 2.062 121.985 119.914 0.015 0.000 2.915 97 V HA 0.159 4.257 4.120 -0.037 0.000 0.282 97 V C -0.688 175.387 176.094 -0.031 0.000 1.445 97 V CA -0.904 61.397 62.300 0.002 0.000 0.953 97 V CB 1.808 33.640 31.823 0.015 0.000 1.140 97 V HN 0.418 nan 8.190 nan 0.000 0.440 98 V N 4.342 124.212 119.914 -0.074 0.000 2.901 98 V HA 0.205 4.303 4.120 -0.037 0.000 0.307 98 V C 1.237 177.332 176.094 0.002 0.000 1.084 98 V CA 0.957 63.184 62.300 -0.121 0.000 1.184 98 V CB 0.057 31.809 31.823 -0.118 0.000 0.941 98 V HN 1.111 nan 8.190 nan 0.000 0.493 99 F N 2.926 122.819 119.950 -0.095 0.000 2.120 99 F HA -0.117 4.390 4.527 -0.033 0.000 0.300 99 F C 2.526 178.305 175.800 -0.035 0.000 1.095 99 F CA 2.274 60.251 58.000 -0.039 0.000 1.249 99 F CB -0.159 38.818 39.000 -0.038 0.000 0.995 99 F HN 0.607 nan 8.300 nan 0.000 0.480 100 R N 0.121 120.633 120.500 0.020 0.000 2.117 100 R HA -0.172 4.146 4.340 -0.037 0.000 0.243 100 R C 1.936 178.164 176.300 -0.120 0.000 1.143 100 R CA 1.915 57.983 56.100 -0.054 0.000 0.968 100 R CB -0.276 30.039 30.300 0.024 0.000 0.863 100 R HN 0.319 nan 8.270 nan 0.000 0.444 101 K N -0.280 120.068 120.400 -0.087 0.000 2.361 101 K HA 0.118 4.416 4.320 -0.037 0.000 0.194 101 K C 0.728 177.272 176.600 -0.093 0.000 1.032 101 K CA -0.208 56.035 56.287 -0.074 0.000 1.048 101 K CB 0.302 32.783 32.500 -0.031 0.000 0.842 101 K HN 0.118 nan 8.250 nan 0.000 0.526 102 M N 2.870 122.390 119.600 -0.133 0.000 2.251 102 M HA -0.040 4.417 4.480 -0.037 0.000 0.343 102 M C 0.206 176.435 176.300 -0.118 0.000 1.245 102 M CA 0.587 55.827 55.300 -0.100 0.000 1.061 102 M CB 0.573 33.119 32.600 -0.090 0.000 1.723 102 M HN 0.073 nan 8.290 nan 0.000 0.449 103 T N 2.466 116.996 114.554 -0.040 0.000 2.927 103 T HA 0.421 4.749 4.350 -0.037 0.000 0.281 103 T C 1.172 175.878 174.700 0.010 0.000 0.998 103 T CA -0.913 61.167 62.100 -0.033 0.000 1.019 103 T CB 1.082 69.946 68.868 -0.008 0.000 1.061 103 T HN 0.835 nan 8.240 nan 0.000 0.518 104 R N 0.973 121.471 120.500 -0.002 0.000 2.120 104 R HA -0.121 4.197 4.340 -0.037 0.000 0.234 104 R C 1.943 178.318 176.300 0.126 0.000 1.123 104 R CA 1.640 57.768 56.100 0.047 0.000 0.975 104 R CB -0.647 29.656 30.300 0.006 0.000 0.866 104 R HN 0.875 nan 8.270 nan 0.000 0.446 105 E N 1.406 121.652 120.200 0.077 0.000 2.107 105 E HA -0.162 4.166 4.350 -0.037 0.000 0.191 105 E C 1.165 177.816 176.600 0.086 0.000 0.982 105 E CA 1.212 57.657 56.400 0.075 0.000 0.809 105 E CB 0.060 29.785 29.700 0.042 0.000 0.756 105 E HN 0.224 nan 8.360 nan 0.000 0.459 106 D N 0.385 120.838 120.400 0.087 0.000 2.133 106 D HA -0.216 4.402 4.640 -0.037 0.000 0.195 106 D C 1.460 177.842 176.300 0.136 0.000 0.997 106 D CA 0.946 55.000 54.000 0.091 0.000 0.840 106 D CB -0.501 40.350 40.800 0.084 0.000 0.947 106 D HN 0.450 nan 8.370 nan 0.000 0.452 107 W N 1.329 122.627 121.300 -0.002 0.000 2.413 107 W HA -0.179 4.458 4.660 -0.039 0.000 0.315 107 W C 2.156 178.683 176.519 0.013 0.000 1.186 107 W CA 0.998 58.352 57.345 0.015 0.000 1.326 107 W CB -0.280 29.186 29.460 0.010 0.000 1.153 107 W HN -0.059 nan 8.180 nan 0.000 0.489 108 Q N 1.110 121.035 119.800 0.209 0.000 2.124 108 Q HA -0.120 4.198 4.340 -0.037 0.000 0.202 108 Q C 2.357 178.335 176.000 -0.037 0.000 0.977 108 Q CA 2.789 58.641 55.803 0.081 0.000 0.850 108 Q CB -0.904 27.919 28.738 0.142 0.000 0.901 108 Q HN 0.252 nan 8.270 nan 0.000 0.429 109 A N -0.856 121.956 122.820 -0.015 0.000 1.908 109 A HA -0.150 4.148 4.320 -0.037 0.000 0.218 109 A C 2.237 179.777 177.584 -0.074 0.000 1.181 109 A CA 1.768 53.790 52.037 -0.026 0.000 0.627 109 A CB -0.746 18.252 19.000 -0.002 0.000 0.818 109 A HN 0.268 nan 8.150 nan 0.000 0.445 110 V N 0.242 120.081 119.914 -0.126 0.000 2.453 110 V HA -0.167 3.931 4.120 -0.037 0.000 0.247 110 V C 2.394 178.336 176.094 -0.254 0.000 1.048 110 V CA 1.369 63.569 62.300 -0.166 0.000 1.049 110 V CB -0.559 31.163 31.823 -0.168 0.000 0.672 110 V HN 0.479 nan 8.190 nan 0.000 0.457 111 I N 0.415 120.770 120.570 -0.359 0.000 2.202 111 I HA -0.171 3.977 4.170 -0.037 0.000 0.242 111 I C 2.292 178.301 176.117 -0.179 0.000 1.091 111 I CA 1.570 62.669 61.300 -0.336 0.000 1.368 111 I CB -1.306 36.458 38.000 -0.393 0.000 1.058 111 I HN 0.321 nan 8.210 nan 0.000 0.410 112 D N 0.447 120.776 120.400 -0.119 0.000 2.104 112 D HA -0.140 4.477 4.640 -0.037 0.000 0.194 112 D C 2.199 178.463 176.300 -0.060 0.000 0.994 112 D CA 1.702 55.667 54.000 -0.059 0.000 0.830 112 D CB -0.250 40.536 40.800 -0.023 0.000 0.959 112 D HN 0.264 nan 8.370 nan 0.000 0.452 113 T N 0.436 114.947 114.554 -0.072 0.000 2.937 113 T HA -0.019 4.309 4.350 -0.037 0.000 0.260 113 T C 1.436 176.083 174.700 -0.088 0.000 1.051 113 T CA 0.726 62.790 62.100 -0.060 0.000 1.141 113 T CB -0.016 68.827 68.868 -0.041 0.000 0.879 113 T HN 0.030 nan 8.240 nan 0.000 0.459 114 N N 0.241 118.862 118.700 -0.131 0.000 2.405 114 N HA 0.212 4.930 4.740 -0.037 0.000 0.175 114 N C 1.196 176.591 175.510 -0.190 0.000 1.051 114 N CA 0.212 53.159 53.050 -0.171 0.000 0.899 114 N CB 0.119 38.454 38.487 -0.253 0.000 1.000 114 N HN 0.166 nan 8.380 nan 0.000 0.451 115 L N -0.445 120.669 121.223 -0.182 0.000 2.541 115 L HA 0.248 4.566 4.340 -0.037 0.000 0.187 115 L C 1.643 178.412 176.870 -0.167 0.000 1.098 115 L CA 1.271 56.002 54.840 -0.183 0.000 0.846 115 L CB -0.787 41.173 42.059 -0.166 0.000 1.151 115 L HN -0.101 nan 8.230 nan 0.000 0.492 116 T N -0.120 114.369 114.554 -0.108 0.000 2.929 116 T HA -0.121 4.207 4.350 -0.037 0.000 0.271 116 T C 1.939 176.641 174.700 0.003 0.000 1.085 116 T CA 1.298 63.375 62.100 -0.039 0.000 1.125 116 T CB -0.385 68.473 68.868 -0.017 0.000 0.874 116 T HN 0.583 nan 8.240 nan 0.000 0.494 117 S N 2.277 117.944 115.700 -0.055 0.000 2.402 117 S HA -0.108 4.340 4.470 -0.037 0.000 0.233 117 S C 1.995 176.504 174.600 -0.150 0.000 1.030 117 S CA 0.924 59.083 58.200 -0.069 0.000 1.003 117 S CB -0.912 62.238 63.200 -0.083 0.000 0.813 117 S HN 0.458 nan 8.310 nan 0.000 0.477 118 L N -0.320 120.732 121.223 -0.285 0.000 2.042 118 L HA -0.081 4.237 4.340 -0.037 0.000 0.210 118 L C 2.495 179.083 176.870 -0.470 0.000 1.076 118 L CA 1.973 56.468 54.840 -0.575 0.000 0.749 118 L CB -0.658 40.708 42.059 -1.155 0.000 0.893 118 L HN 0.303 nan 8.230 nan 0.000 0.432 119 F N 1.378 121.107 119.950 -0.367 0.000 2.031 119 F HA -0.222 4.282 4.527 -0.039 0.000 0.295 119 F C 2.478 178.297 175.800 0.032 0.000 1.133 119 F CA 1.769 59.722 58.000 -0.078 0.000 1.188 119 F CB -0.404 38.589 39.000 -0.011 0.000 0.974 119 F HN 0.065 nan 8.300 nan 0.000 0.473 120 N N 0.621 119.410 118.700 0.149 0.000 2.060 120 N HA -0.209 4.509 4.740 -0.037 0.000 0.195 120 N C 1.935 177.251 175.510 -0.323 0.000 1.028 120 N CA 2.160 55.253 53.050 0.071 0.000 0.861 120 N CB -0.961 37.595 38.487 0.114 0.000 1.029 120 N HN 0.300 nan 8.380 nan 0.000 0.428 121 V N 0.417 120.137 119.914 -0.324 0.000 2.379 121 V HA -0.089 4.009 4.120 -0.037 0.000 0.243 121 V C 2.114 177.864 176.094 -0.574 0.000 1.035 121 V CA 1.679 63.671 62.300 -0.513 0.000 1.035 121 V CB -0.890 30.744 31.823 -0.314 0.000 0.673 121 V HN 0.312 nan 8.190 nan 0.000 0.457 122 T N -0.450 113.900 114.554 -0.341 0.000 2.915 122 T HA -0.124 4.204 4.350 -0.037 0.000 0.269 122 T C 1.931 176.466 174.700 -0.276 0.000 1.071 122 T CA 0.796 62.761 62.100 -0.225 0.000 1.132 122 T CB -0.197 68.699 68.868 0.047 0.000 0.878 122 T HN 0.251 nan 8.240 nan 0.000 0.479 123 K N 1.213 121.398 120.400 -0.358 0.000 2.211 123 K HA -0.041 4.256 4.320 -0.037 0.000 0.204 123 K C 2.264 178.672 176.600 -0.319 0.000 1.047 123 K CA 0.926 57.020 56.287 -0.321 0.000 0.935 123 K CB -0.138 32.155 32.500 -0.345 0.000 0.728 123 K HN 0.394 nan 8.250 nan 0.000 0.452 124 Q N -0.061 119.417 119.800 -0.536 0.000 2.311 124 Q HA -0.047 4.271 4.340 -0.037 0.000 0.203 124 Q C 2.024 177.800 176.000 -0.374 0.000 0.954 124 Q CA 0.946 56.410 55.803 -0.565 0.000 0.885 124 Q CB 0.016 28.117 28.738 -1.061 0.000 0.963 124 Q HN 0.341 nan 8.270 nan 0.000 0.471 125 V N -3.483 116.227 119.914 -0.339 0.000 3.635 125 V HA 0.131 4.229 4.120 -0.037 0.000 0.266 125 V C 1.822 177.861 176.094 -0.092 0.000 1.316 125 V CA -0.005 62.197 62.300 -0.163 0.000 1.060 125 V CB -0.204 31.541 31.823 -0.131 0.000 0.820 125 V HN 0.022 nan 8.190 nan 0.000 0.447 126 I N 2.491 122.995 120.570 -0.110 0.000 2.286 126 I HA -0.109 4.039 4.170 -0.037 0.000 0.248 126 I C 2.008 178.101 176.117 -0.041 0.000 1.115 126 I CA 1.803 63.062 61.300 -0.070 0.000 1.392 126 I CB -0.450 37.507 38.000 -0.072 0.000 1.065 126 I HN 0.319 nan 8.210 nan 0.000 0.418 127 D N 0.277 120.653 120.400 -0.039 0.000 2.097 127 D HA -0.106 4.512 4.640 -0.037 0.000 0.197 127 D C 2.207 178.507 176.300 0.000 0.000 0.984 127 D CA 1.498 55.487 54.000 -0.017 0.000 0.826 127 D CB -0.809 39.983 40.800 -0.014 0.000 0.973 127 D HN 0.466 nan 8.370 nan 0.000 0.460 128 G N 0.992 109.795 108.800 0.005 0.000 2.446 128 G HA2 -0.279 3.659 3.960 -0.037 0.000 0.217 128 G HA3 -0.279 3.659 3.960 -0.037 0.000 0.217 128 G C 1.722 176.651 174.900 0.048 0.000 1.168 128 G CA 0.815 45.932 45.100 0.028 0.000 0.771 128 G HN 0.182 nan 8.290 nan 0.000 0.551 129 M N -0.196 119.432 119.600 0.047 0.000 2.080 129 M HA -0.079 4.379 4.480 -0.037 0.000 0.260 129 M C 2.711 179.045 176.300 0.055 0.000 1.068 129 M CA 1.051 56.394 55.300 0.071 0.000 1.109 129 M CB -0.325 32.294 32.600 0.031 0.000 1.342 129 M HN 0.125 nan 8.290 nan 0.000 0.405 130 V N 0.238 120.163 119.914 0.019 0.000 2.358 130 V HA -0.245 3.853 4.120 -0.037 0.000 0.246 130 V C 1.961 178.072 176.094 0.028 0.000 1.047 130 V CA 1.902 64.209 62.300 0.012 0.000 1.035 130 V CB -0.662 31.157 31.823 -0.007 0.000 0.658 130 V HN 0.479 nan 8.190 nan 0.000 0.452 131 E N -0.284 119.934 120.200 0.030 0.000 2.152 131 E HA -0.140 4.188 4.350 -0.037 0.000 0.192 131 E C 2.357 178.985 176.600 0.046 0.000 0.983 131 E CA 0.743 57.162 56.400 0.031 0.000 0.818 131 E CB -0.102 29.613 29.700 0.025 0.000 0.758 131 E HN 0.513 nan 8.360 nan 0.000 0.467 132 R N -0.457 120.083 120.500 0.066 0.000 2.276 132 R HA 0.039 4.357 4.340 -0.037 0.000 0.203 132 R C 1.078 177.447 176.300 0.116 0.000 1.017 132 R CA 0.558 56.709 56.100 0.086 0.000 1.010 132 R CB 0.272 30.635 30.300 0.105 0.000 0.900 132 R HN 0.227 nan 8.270 nan 0.000 0.469 133 G N 0.558 109.425 108.800 0.112 0.000 2.160 133 G HA2 -0.271 3.667 3.960 -0.037 0.000 0.251 133 G HA3 -0.271 3.667 3.960 -0.037 0.000 0.251 133 G C -0.608 174.430 174.900 0.229 0.000 1.008 133 G CA 0.465 45.639 45.100 0.124 0.000 0.724 133 G HN 0.447 nan 8.290 nan 0.000 0.514 134 W N -1.104 120.200 121.300 0.007 0.000 3.707 134 W HA 0.529 5.170 4.660 -0.033 0.000 0.294 134 W C -0.021 176.506 176.519 0.015 0.000 1.248 134 W CA 0.363 57.714 57.345 0.011 0.000 1.217 134 W CB 1.220 30.689 29.460 0.015 0.000 1.306 134 W HN 0.927 nan 8.180 nan 0.000 0.532 135 G N 3.607 112.106 108.800 -0.501 0.000 2.489 135 G HA2 0.606 4.544 3.960 -0.037 0.000 0.291 135 G HA3 0.606 4.544 3.960 -0.037 0.000 0.291 135 G C -2.198 172.277 174.900 -0.708 0.000 1.487 135 G CA -1.195 43.658 45.100 -0.411 0.000 0.795 135 G HN 0.264 nan 8.290 nan 0.000 0.513 136 R N 0.409 120.654 120.500 -0.426 0.000 2.513 136 R HA 0.507 4.825 4.340 -0.037 0.000 0.301 136 R C -0.938 175.274 176.300 -0.148 0.000 0.968 136 R CA -0.855 55.056 56.100 -0.315 0.000 0.872 136 R CB 1.786 31.925 30.300 -0.269 0.000 1.177 136 R HN 0.416 nan 8.270 nan 0.000 0.444 137 I N 5.036 125.536 120.570 -0.116 0.000 2.378 137 I HA 0.479 4.627 4.170 -0.037 0.000 0.291 137 I C 0.252 176.358 176.117 -0.018 0.000 0.992 137 I CA -0.805 60.470 61.300 -0.042 0.000 1.154 137 I CB 1.312 39.306 38.000 -0.010 0.000 1.315 137 I HN 0.492 nan 8.210 nan 0.000 0.448 138 I N 6.107 126.677 120.570 0.000 0.000 2.439 138 I HA 0.301 4.449 4.170 -0.037 0.000 0.283 138 I C -0.418 175.724 176.117 0.041 0.000 1.023 138 I CA -0.410 60.897 61.300 0.012 0.000 1.100 138 I CB 1.375 39.361 38.000 -0.023 0.000 1.238 138 I HN 0.497 nan 8.210 nan 0.000 0.445 139 N N 7.184 125.931 118.700 0.079 0.000 2.437 139 N HA 0.440 5.158 4.740 -0.037 0.000 0.259 139 N C -0.780 174.773 175.510 0.072 0.000 0.983 139 N CA -0.725 52.372 53.050 0.078 0.000 0.937 139 N CB 1.594 40.157 38.487 0.126 0.000 1.122 139 N HN 0.339 nan 8.380 nan 0.000 0.499 140 I N 1.389 121.982 120.570 0.039 0.000 2.371 140 I HA 0.102 4.250 4.170 -0.037 0.000 0.290 140 I C 0.491 176.624 176.117 0.028 0.000 1.028 140 I CA 0.049 61.371 61.300 0.038 0.000 1.345 140 I CB 0.977 38.992 38.000 0.025 0.000 1.407 140 I HN 0.463 nan 8.210 nan 0.000 0.501 141 S N 5.050 120.771 115.700 0.036 0.000 2.457 141 S HA 0.324 4.772 4.470 -0.037 0.000 0.216 141 S C 0.030 174.653 174.600 0.039 0.000 1.392 141 S CA -0.291 57.920 58.200 0.019 0.000 1.102 141 S CB 0.103 63.315 63.200 0.020 0.000 1.114 141 S HN 0.609 nan 8.310 nan 0.000 0.484 142 S N 2.424 118.166 115.700 0.071 0.000 2.545 142 S HA 0.312 4.760 4.470 -0.037 0.000 0.275 142 S C 0.215 174.897 174.600 0.137 0.000 1.299 142 S CA -0.399 57.852 58.200 0.084 0.000 1.048 142 S CB 1.393 64.647 63.200 0.089 0.000 0.938 142 S HN 0.636 nan 8.310 nan 0.000 0.496 143 V N 3.544 123.463 119.914 0.008 0.000 2.872 143 V HA 0.067 4.165 4.120 -0.037 0.000 0.307 143 V C 0.943 176.992 176.094 -0.075 0.000 1.072 143 V CA 0.500 62.773 62.300 -0.045 0.000 1.148 143 V CB 1.108 32.729 31.823 -0.337 0.000 0.954 143 V HN 0.994 nan 8.190 nan 0.000 0.490 144 N N 3.853 122.463 118.700 -0.151 0.000 2.531 144 N HA 0.282 5.000 4.740 -0.037 0.000 0.223 144 N C 1.138 176.594 175.510 -0.090 0.000 1.023 144 N CA 1.574 54.406 53.050 -0.363 0.000 1.124 144 N CB -0.206 37.650 38.487 -1.052 0.000 1.427 144 N HN 1.061 nan 8.380 nan 0.000 0.558 145 G N 0.903 109.683 108.800 -0.032 0.000 2.660 145 G HA2 -0.419 3.519 3.960 -0.037 0.000 0.321 145 G HA3 -0.419 3.519 3.960 -0.037 0.000 0.321 145 G C 0.734 175.724 174.900 0.149 0.000 1.246 145 G CA 0.909 46.079 45.100 0.117 0.000 1.000 145 G HN 0.562 nan 8.290 nan 0.000 0.550 146 Q N 0.388 120.333 119.800 0.241 0.000 2.364 146 Q HA 0.019 4.337 4.340 -0.037 0.000 0.207 146 Q C 2.638 178.682 176.000 0.074 0.000 0.970 146 Q CA 1.244 57.103 55.803 0.093 0.000 0.888 146 Q CB -0.109 28.584 28.738 -0.075 0.000 0.951 146 Q HN 0.646 nan 8.270 nan 0.000 0.469 147 K N -0.088 120.416 120.400 0.172 0.000 2.152 147 K HA -0.087 4.210 4.320 -0.037 0.000 0.206 147 K C 1.060 177.674 176.600 0.023 0.000 1.048 147 K CA 1.031 57.371 56.287 0.089 0.000 0.933 147 K CB 0.036 32.590 32.500 0.088 0.000 0.721 147 K HN 0.170 nan 8.250 nan 0.000 0.447 148 G N -0.557 108.249 108.800 0.009 0.000 3.175 148 G HA2 0.487 4.425 3.960 -0.037 0.000 0.255 148 G HA3 0.487 4.425 3.960 -0.037 0.000 0.255 148 G C -1.072 173.848 174.900 0.033 0.000 1.352 148 G CA -0.367 44.730 45.100 -0.006 0.000 1.037 148 G HN 0.202 nan 8.290 nan 0.000 0.556 149 Q N -1.012 118.815 119.800 0.045 0.000 2.193 149 Q HA 0.638 4.956 4.340 -0.037 0.000 0.246 149 Q C -0.359 175.740 176.000 0.164 0.000 0.959 149 Q CA -1.065 54.794 55.803 0.095 0.000 0.904 149 Q CB 0.851 29.636 28.738 0.078 0.000 1.238 149 Q HN 0.766 nan 8.270 nan 0.000 0.469 150 F N 1.165 121.129 119.950 0.023 0.000 2.607 150 F HA 0.429 4.932 4.527 -0.040 0.000 0.374 150 F C 1.211 177.042 175.800 0.053 0.000 1.104 150 F CA 1.027 59.048 58.000 0.037 0.000 1.296 150 F CB -0.032 38.990 39.000 0.036 0.000 1.085 150 F HN 1.167 nan 8.300 nan 0.000 0.584 151 G N 5.914 114.514 108.800 -0.333 0.000 2.721 151 G HA2 -0.110 3.827 3.960 -0.037 0.000 0.462 151 G HA3 -0.110 3.827 3.960 -0.037 0.000 0.462 151 G C -0.519 174.344 174.900 -0.062 0.000 1.062 151 G CA -0.376 44.524 45.100 -0.334 0.000 1.233 151 G HN 0.795 nan 8.290 nan 0.000 0.545 152 Q N 0.589 120.388 119.800 -0.002 0.000 2.106 152 Q HA 0.160 4.478 4.340 -0.037 0.000 0.273 152 Q C 2.079 178.158 176.000 0.133 0.000 0.853 152 Q CA 0.364 56.219 55.803 0.086 0.000 1.118 152 Q CB 0.548 29.338 28.738 0.088 0.000 1.240 152 Q HN 0.829 nan 8.270 nan 0.000 0.445 153 T N -1.163 113.475 114.554 0.139 0.000 2.759 153 T HA -0.237 4.091 4.350 -0.037 0.000 0.269 153 T C 1.661 176.495 174.700 0.224 0.000 1.042 153 T CA 1.909 64.128 62.100 0.197 0.000 1.140 153 T CB -0.271 68.757 68.868 0.266 0.000 0.864 153 T HN 0.378 nan 8.240 nan 0.000 0.455 154 N N 1.038 119.852 118.700 0.190 0.000 2.106 154 N HA -0.154 4.564 4.740 -0.037 0.000 0.188 154 N C 1.771 177.177 175.510 -0.173 0.000 1.029 154 N CA 1.722 54.690 53.050 -0.137 0.000 0.848 154 N CB -1.264 37.162 38.487 -0.101 0.000 1.007 154 N HN 0.609 nan 8.380 nan 0.000 0.423 155 Y N 1.193 121.429 120.300 -0.107 0.000 2.200 155 Y HA 0.001 4.527 4.550 -0.039 0.000 0.290 155 Y C 2.313 178.172 175.900 -0.068 0.000 1.137 155 Y CA 1.646 59.692 58.100 -0.089 0.000 1.163 155 Y CB -0.181 38.256 38.460 -0.038 0.000 0.988 155 Y HN 0.059 nan 8.280 nan 0.000 0.518 156 S N -0.782 115.003 115.700 0.141 0.000 2.402 156 S HA -0.159 4.289 4.470 -0.037 0.000 0.229 156 S C 1.857 176.444 174.600 -0.020 0.000 1.021 156 S CA 1.571 59.819 58.200 0.080 0.000 0.974 156 S CB -0.446 62.823 63.200 0.115 0.000 0.800 156 S HN 0.536 nan 8.310 nan 0.000 0.484 157 T N 2.349 116.875 114.554 -0.046 0.000 2.770 157 T HA 0.021 4.349 4.350 -0.037 0.000 0.263 157 T C 2.228 176.852 174.700 -0.126 0.000 1.039 157 T CA 1.151 63.222 62.100 -0.048 0.000 1.142 157 T CB -0.501 68.362 68.868 -0.009 0.000 0.868 157 T HN 0.449 nan 8.240 nan 0.000 0.435 158 A N 1.839 124.512 122.820 -0.244 0.000 1.908 158 A HA -0.184 4.114 4.320 -0.037 0.000 0.218 158 A C 2.210 179.655 177.584 -0.232 0.000 1.181 158 A CA 2.220 54.095 52.037 -0.270 0.000 0.627 158 A CB -0.595 18.179 19.000 -0.376 0.000 0.818 158 A HN 0.525 nan 8.150 nan 0.000 0.445 159 K N -0.376 119.856 120.400 -0.279 0.000 2.026 159 K HA -0.056 4.242 4.320 -0.037 0.000 0.208 159 K C 2.148 178.698 176.600 -0.085 0.000 1.048 159 K CA 1.335 57.486 56.287 -0.227 0.000 0.929 159 K CB -0.394 31.981 32.500 -0.208 0.000 0.713 159 K HN 0.324 nan 8.250 nan 0.000 0.439 160 A N 0.865 123.653 122.820 -0.052 0.000 1.902 160 A HA -0.077 4.221 4.320 -0.037 0.000 0.217 160 A C 2.394 179.993 177.584 0.026 0.000 1.181 160 A CA 1.869 53.906 52.037 0.000 0.000 0.623 160 A CB -1.316 17.686 19.000 0.004 0.000 0.818 160 A HN 0.583 nan 8.150 nan 0.000 0.443 161 G N -0.141 108.657 108.800 -0.004 0.000 2.448 161 G HA2 -0.165 3.773 3.960 -0.037 0.000 0.219 161 G HA3 -0.165 3.773 3.960 -0.037 0.000 0.219 161 G C 1.451 176.384 174.900 0.054 0.000 1.127 161 G CA 1.012 46.123 45.100 0.018 0.000 0.766 161 G HN 0.506 nan 8.290 nan 0.000 0.552 162 I N -0.258 120.330 120.570 0.031 0.000 2.208 162 I HA -0.213 3.935 4.170 -0.037 0.000 0.245 162 I C 2.480 178.703 176.117 0.178 0.000 1.097 162 I CA 1.406 62.750 61.300 0.074 0.000 1.363 162 I CB -0.213 37.803 38.000 0.027 0.000 1.051 162 I HN 0.174 nan 8.210 nan 0.000 0.413 163 H N 0.634 119.735 119.070 0.052 0.000 2.436 163 H HA 0.010 4.542 4.556 -0.040 0.000 0.294 163 H C 2.159 177.518 175.328 0.052 0.000 1.048 163 H CA 1.164 57.243 56.048 0.053 0.000 1.353 163 H CB -0.358 29.416 29.762 0.020 0.000 1.414 163 H HN 0.225 nan 8.280 nan 0.000 0.536 164 G N -0.188 108.626 108.800 0.025 0.000 2.469 164 G HA2 -0.335 3.603 3.960 -0.037 0.000 0.219 164 G HA3 -0.335 3.603 3.960 -0.037 0.000 0.219 164 G C 1.696 176.583 174.900 -0.022 0.000 1.150 164 G CA 0.891 45.979 45.100 -0.019 0.000 0.763 164 G HN 0.486 nan 8.290 nan 0.000 0.561 165 F N 1.885 121.787 119.950 -0.080 0.000 2.075 165 F HA -0.087 4.415 4.527 -0.041 0.000 0.297 165 F C 2.937 178.676 175.800 -0.101 0.000 1.113 165 F CA 2.227 60.188 58.000 -0.065 0.000 1.218 165 F CB -0.608 38.375 39.000 -0.029 0.000 0.984 165 F HN 0.115 nan 8.300 nan 0.000 0.472 166 T N 1.416 115.946 114.554 -0.040 0.000 2.635 166 T HA -0.296 4.032 4.350 -0.037 0.000 0.267 166 T C 2.053 176.565 174.700 -0.313 0.000 1.040 166 T CA 2.280 64.280 62.100 -0.167 0.000 1.156 166 T CB -0.411 68.412 68.868 -0.075 0.000 0.863 166 T HN 0.282 nan 8.240 nan 0.000 0.430 167 M N 1.337 120.695 119.600 -0.403 0.000 2.117 167 M HA -0.119 4.339 4.480 -0.037 0.000 0.262 167 M C 2.739 178.894 176.300 -0.240 0.000 1.065 167 M CA 1.815 56.925 55.300 -0.317 0.000 1.114 167 M CB -0.532 31.877 32.600 -0.318 0.000 1.361 167 M HN 0.386 nan 8.290 nan 0.000 0.408 168 S N 0.477 116.027 115.700 -0.250 0.000 2.371 168 S HA -0.100 4.348 4.470 -0.037 0.000 0.224 168 S C 1.796 176.234 174.600 -0.271 0.000 1.029 168 S CA 0.767 58.838 58.200 -0.216 0.000 0.978 168 S CB -0.789 62.309 63.200 -0.170 0.000 0.833 168 S HN 0.363 nan 8.310 nan 0.000 0.466 169 L N 2.200 123.162 121.223 -0.434 0.000 2.083 169 L HA 0.180 4.498 4.340 -0.037 0.000 0.209 169 L C 2.670 179.375 176.870 -0.276 0.000 1.083 169 L CA 1.462 56.045 54.840 -0.428 0.000 0.752 169 L CB -1.146 40.478 42.059 -0.725 0.000 0.899 169 L HN 0.371 nan 8.230 nan 0.000 0.433 170 A N -1.259 121.412 122.820 -0.248 0.000 1.883 170 A HA -0.247 4.051 4.320 -0.037 0.000 0.217 170 A C 2.185 179.681 177.584 -0.147 0.000 1.186 170 A CA 1.668 53.600 52.037 -0.175 0.000 0.624 170 A CB -0.576 18.334 19.000 -0.149 0.000 0.822 170 A HN 0.539 nan 8.150 nan 0.000 0.444 171 Q N -0.268 119.445 119.800 -0.144 0.000 2.061 171 Q HA -0.221 4.097 4.340 -0.037 0.000 0.204 171 Q C 1.968 177.908 176.000 -0.099 0.000 0.984 171 Q CA 2.004 57.740 55.803 -0.112 0.000 0.846 171 Q CB -0.479 28.195 28.738 -0.106 0.000 0.902 171 Q HN 0.828 nan 8.270 nan 0.000 0.421 172 E N -0.282 119.850 120.200 -0.113 0.000 2.058 172 E HA -0.143 4.185 4.350 -0.037 0.000 0.194 172 E C 1.761 178.312 176.600 -0.081 0.000 0.997 172 E CA 1.681 58.026 56.400 -0.092 0.000 0.801 172 E CB 0.149 29.789 29.700 -0.099 0.000 0.746 172 E HN 0.311 nan 8.360 nan 0.000 0.450 173 V N -2.826 117.030 119.914 -0.097 0.000 3.542 173 V HA 0.385 4.483 4.120 -0.037 0.000 0.296 173 V C 1.697 177.743 176.094 -0.080 0.000 1.364 173 V CA 0.528 62.777 62.300 -0.084 0.000 1.118 173 V CB 0.308 32.073 31.823 -0.097 0.000 0.972 173 V HN 0.149 nan 8.190 nan 0.000 0.430 174 A N 2.232 125.004 122.820 -0.080 0.000 1.986 174 A HA -0.184 4.114 4.320 -0.037 0.000 0.220 174 A C 2.308 179.866 177.584 -0.044 0.000 1.171 174 A CA 2.606 54.601 52.037 -0.072 0.000 0.640 174 A CB -1.053 17.903 19.000 -0.073 0.000 0.811 174 A HN 0.839 nan 8.150 nan 0.000 0.451 175 T N -4.208 110.327 114.554 -0.031 0.000 3.148 175 T HA 0.158 4.486 4.350 -0.037 0.000 0.253 175 T C 1.018 175.714 174.700 -0.005 0.000 1.134 175 T CA 0.937 63.031 62.100 -0.010 0.000 1.051 175 T CB 0.035 68.899 68.868 -0.006 0.000 0.959 175 T HN 0.161 nan 8.240 nan 0.000 0.525 176 K N 0.705 121.093 120.400 -0.020 0.000 2.399 176 K HA 0.476 4.774 4.320 -0.037 0.000 0.204 176 K C 1.425 178.019 176.600 -0.010 0.000 1.023 176 K CA -0.120 56.161 56.287 -0.009 0.000 1.127 176 K CB -0.010 32.479 32.500 -0.018 0.000 0.856 176 K HN 0.401 nan 8.250 nan 0.000 0.514 177 G N 0.266 109.049 108.800 -0.028 0.000 2.155 177 G HA2 -0.243 3.695 3.960 -0.037 0.000 0.257 177 G HA3 -0.243 3.695 3.960 -0.037 0.000 0.257 177 G C -0.008 174.766 174.900 -0.209 0.000 0.983 177 G CA 0.467 45.531 45.100 -0.061 0.000 0.676 177 G HN 0.127 nan 8.290 nan 0.000 0.528 178 V N 1.395 121.202 119.914 -0.179 0.000 2.472 178 V HA 0.774 4.872 4.120 -0.037 0.000 0.290 178 V C 0.728 176.687 176.094 -0.224 0.000 1.037 178 V CA 0.141 62.296 62.300 -0.241 0.000 0.908 178 V CB 1.634 33.365 31.823 -0.154 0.000 0.985 178 V HN 0.771 nan 8.190 nan 0.000 0.454 179 T N 1.591 115.983 114.554 -0.270 0.000 2.912 179 T HA 0.824 5.152 4.350 -0.037 0.000 0.288 179 T C -0.868 173.739 174.700 -0.154 0.000 1.030 179 T CA -0.721 61.263 62.100 -0.194 0.000 1.020 179 T CB 1.844 70.596 68.868 -0.195 0.000 1.056 179 T HN 0.360 nan 8.240 nan 0.000 0.480 180 V N 3.224 123.076 119.914 -0.104 0.000 2.577 180 V HA 0.633 4.731 4.120 -0.037 0.000 0.303 180 V C -0.736 175.361 176.094 0.005 0.000 1.042 180 V CA -0.861 61.400 62.300 -0.066 0.000 0.872 180 V CB 1.536 33.290 31.823 -0.115 0.000 0.998 180 V HN 0.996 nan 8.190 nan 0.000 0.423 181 N N 1.499 120.239 118.700 0.067 0.000 2.494 181 N HA 0.537 5.255 4.740 -0.037 0.000 0.270 181 N C -1.056 174.585 175.510 0.217 0.000 1.285 181 N CA -0.558 52.605 53.050 0.188 0.000 0.812 181 N CB 2.695 41.313 38.487 0.219 0.000 1.557 181 N HN 0.563 nan 8.380 nan 0.000 0.487 182 T N 0.549 115.303 114.554 0.332 0.000 2.855 182 T HA 0.505 4.833 4.350 -0.037 0.000 0.281 182 T C -0.241 174.623 174.700 0.274 0.000 1.007 182 T CA -0.421 61.846 62.100 0.277 0.000 1.009 182 T CB 1.576 70.651 68.868 0.345 0.000 0.983 182 T HN 0.097 nan 8.240 nan 0.000 0.455 183 V N 2.741 122.761 119.914 0.176 0.000 2.448 183 V HA 0.478 4.576 4.120 -0.037 0.000 0.295 183 V C -0.132 176.022 176.094 0.099 0.000 1.025 183 V CA -0.708 61.691 62.300 0.164 0.000 0.859 183 V CB 1.954 33.840 31.823 0.106 0.000 0.988 183 V HN 0.960 nan 8.190 nan 0.000 0.431 184 S N 6.527 122.275 115.700 0.081 0.000 2.426 184 S HA 0.440 4.888 4.470 -0.037 0.000 0.236 184 S C -2.680 171.938 174.600 0.030 0.000 1.368 184 S CA -1.001 57.220 58.200 0.035 0.000 1.154 184 S CB 1.043 64.240 63.200 -0.004 0.000 1.037 184 S HN 0.560 nan 8.310 nan 0.000 0.481 185 P HA 0.311 nan 4.420 nan 0.000 0.279 185 P C 0.725 178.002 177.300 -0.039 0.000 1.239 185 P CA -0.118 62.988 63.100 0.010 0.000 0.789 185 P CB 0.757 32.467 31.700 0.017 0.000 0.933 186 G N 1.610 110.376 108.800 -0.056 0.000 2.873 186 G HA2 0.092 4.030 3.960 -0.037 0.000 0.170 186 G HA3 0.092 4.030 3.960 -0.037 0.000 0.170 186 G C -0.809 173.951 174.900 -0.233 0.000 1.608 186 G CA -0.172 44.819 45.100 -0.181 0.000 1.084 186 G HN 0.366 nan 8.290 nan 0.000 0.563 187 Y N 0.649 120.960 120.300 0.019 0.000 2.486 187 Y HA 0.334 4.864 4.550 -0.034 0.000 0.348 187 Y C 0.383 176.291 175.900 0.014 0.000 1.000 187 Y CA -0.349 57.758 58.100 0.011 0.000 1.253 187 Y CB 0.446 38.904 38.460 -0.003 0.000 1.140 187 Y HN -0.067 nan 8.280 nan 0.000 0.526 188 I N 2.563 123.217 120.570 0.140 0.000 2.404 188 I HA 0.249 4.397 4.170 -0.037 0.000 0.293 188 I C 0.950 177.118 176.117 0.085 0.000 0.992 188 I CA -0.952 60.402 61.300 0.090 0.000 1.149 188 I CB 1.594 39.629 38.000 0.058 0.000 1.315 188 I HN 0.720 nan 8.210 nan 0.000 0.446 189 G N 5.221 114.062 108.800 0.068 0.000 2.778 189 G HA2 0.295 4.233 3.960 -0.037 0.000 0.287 189 G HA3 0.295 4.233 3.960 -0.037 0.000 0.287 189 G C 0.507 175.436 174.900 0.048 0.000 0.747 189 G CA -0.126 45.005 45.100 0.053 0.000 1.961 189 G HN 0.714 nan 8.290 nan 0.000 0.539 190 T N -2.334 112.249 114.554 0.049 0.000 2.944 190 T HA 0.554 4.882 4.350 -0.037 0.000 0.284 190 T C 1.292 176.016 174.700 0.041 0.000 1.010 190 T CA 0.259 62.386 62.100 0.045 0.000 1.025 190 T CB 1.367 70.261 68.868 0.045 0.000 1.079 190 T HN 0.308 nan 8.240 nan 0.000 0.516 191 D N 0.450 120.875 120.400 0.041 0.000 2.133 191 D HA -0.166 4.452 4.640 -0.037 0.000 0.192 191 D C 2.587 178.906 176.300 0.031 0.000 1.001 191 D CA 3.594 57.615 54.000 0.036 0.000 0.844 191 D CB -0.998 39.826 40.800 0.041 0.000 0.944 191 D HN 0.920 nan 8.370 nan 0.000 0.447 192 M N -0.031 119.588 119.600 0.032 0.000 2.117 192 M HA 0.181 4.639 4.480 -0.037 0.000 0.262 192 M C 2.822 179.138 176.300 0.027 0.000 1.065 192 M CA 2.116 57.432 55.300 0.027 0.000 1.114 192 M CB -1.090 31.525 32.600 0.025 0.000 1.361 192 M HN 0.417 nan 8.290 nan 0.000 0.408 193 V N -0.079 119.856 119.914 0.035 0.000 2.346 193 V HA -0.229 3.869 4.120 -0.037 0.000 0.244 193 V C 2.501 178.608 176.094 0.023 0.000 1.037 193 V CA 1.997 64.320 62.300 0.039 0.000 1.029 193 V CB -0.780 31.084 31.823 0.068 0.000 0.663 193 V HN 0.738 nan 8.190 nan 0.000 0.454 194 K N 0.544 120.958 120.400 0.024 0.000 2.152 194 K HA -0.145 4.153 4.320 -0.037 0.000 0.206 194 K C 2.044 178.649 176.600 0.008 0.000 1.048 194 K CA 1.446 57.742 56.287 0.015 0.000 0.933 194 K CB -0.379 32.132 32.500 0.019 0.000 0.721 194 K HN 0.470 nan 8.250 nan 0.000 0.447 195 A N 1.303 124.130 122.820 0.011 0.000 2.248 195 A HA -0.023 4.275 4.320 -0.037 0.000 0.210 195 A C 0.877 178.462 177.584 0.002 0.000 1.174 195 A CA 0.356 52.398 52.037 0.008 0.000 0.750 195 A CB -0.593 18.414 19.000 0.012 0.000 0.780 195 A HN 0.158 nan 8.150 nan 0.000 0.478 196 I N 0.968 121.536 120.570 -0.002 0.000 2.813 196 I HA -0.029 4.119 4.170 -0.037 0.000 0.287 196 I C 0.429 176.538 176.117 -0.014 0.000 1.196 196 I CA -0.331 60.963 61.300 -0.010 0.000 1.421 196 I CB 0.405 38.393 38.000 -0.020 0.000 1.365 196 I HN 0.319 nan 8.210 nan 0.000 0.591 197 R N 6.321 126.813 120.500 -0.014 0.000 2.485 197 R HA -0.062 4.256 4.340 -0.037 0.000 0.304 197 R C -1.672 174.614 176.300 -0.022 0.000 0.934 197 R CA -0.865 55.226 56.100 -0.015 0.000 1.102 197 R CB -0.277 30.014 30.300 -0.014 0.000 0.906 197 R HN 0.421 nan 8.270 nan 0.000 0.407 198 P HA -0.245 nan 4.420 nan 0.000 0.216 198 P C 0.905 178.187 177.300 -0.031 0.000 1.153 198 P CA 1.503 64.589 63.100 -0.023 0.000 0.858 198 P CB 0.035 31.724 31.700 -0.017 0.000 0.789 199 D N -0.508 119.875 120.400 -0.028 0.000 2.144 199 D HA -0.115 4.503 4.640 -0.037 0.000 0.199 199 D C 1.792 178.067 176.300 -0.042 0.000 0.984 199 D CA 1.171 55.152 54.000 -0.031 0.000 0.834 199 D CB -1.054 39.731 40.800 -0.025 0.000 0.955 199 D HN 0.052 nan 8.370 nan 0.000 0.465 200 V N 0.784 120.672 119.914 -0.043 0.000 2.270 200 V HA -0.195 3.902 4.120 -0.037 0.000 0.245 200 V C 2.685 178.730 176.094 -0.081 0.000 1.043 200 V CA 1.312 63.578 62.300 -0.058 0.000 1.014 200 V CB -0.640 31.155 31.823 -0.047 0.000 0.645 200 V HN 0.155 nan 8.190 nan 0.000 0.447 201 L N 1.136 122.316 121.223 -0.071 0.000 2.131 201 L HA -0.190 4.128 4.340 -0.037 0.000 0.210 201 L C 2.477 179.293 176.870 -0.090 0.000 1.092 201 L CA 2.299 57.086 54.840 -0.088 0.000 0.759 201 L CB -0.697 41.328 42.059 -0.058 0.000 0.903 201 L HN 0.660 nan 8.230 nan 0.000 0.435 202 E N -1.109 119.051 120.200 -0.067 0.000 2.216 202 E HA -0.105 4.223 4.350 -0.037 0.000 0.192 202 E C 2.068 178.624 176.600 -0.072 0.000 0.988 202 E CA 1.115 57.479 56.400 -0.060 0.000 0.834 202 E CB -0.506 29.168 29.700 -0.042 0.000 0.772 202 E HN 0.415 nan 8.360 nan 0.000 0.479 203 K N 1.180 121.532 120.400 -0.080 0.000 2.148 203 K HA -0.014 4.284 4.320 -0.037 0.000 0.204 203 K C 1.847 178.370 176.600 -0.129 0.000 1.050 203 K CA 1.415 57.649 56.287 -0.087 0.000 0.942 203 K CB -0.767 31.686 32.500 -0.078 0.000 0.724 203 K HN 0.087 nan 8.250 nan 0.000 0.446 204 I N 0.598 121.058 120.570 -0.183 0.000 2.090 204 I HA -0.191 3.957 4.170 -0.037 0.000 0.236 204 I C 2.375 178.358 176.117 -0.223 0.000 1.064 204 I CA 0.974 62.087 61.300 -0.311 0.000 1.324 204 I CB -0.295 37.419 38.000 -0.477 0.000 1.044 204 I HN 0.109 nan 8.210 nan 0.000 0.399 205 V N 0.882 120.705 119.914 -0.152 0.000 2.568 205 V HA -0.298 3.800 4.120 -0.037 0.000 0.253 205 V C 2.586 178.643 176.094 -0.062 0.000 1.072 205 V CA 1.734 63.981 62.300 -0.087 0.000 1.084 205 V CB -1.367 30.421 31.823 -0.058 0.000 0.676 205 V HN 0.517 nan 8.190 nan 0.000 0.469 206 A N 0.842 123.621 122.820 -0.068 0.000 1.930 206 A HA -0.204 4.094 4.320 -0.037 0.000 0.217 206 A C 2.450 180.007 177.584 -0.045 0.000 1.175 206 A CA 2.226 54.234 52.037 -0.049 0.000 0.627 206 A CB -0.878 18.093 19.000 -0.049 0.000 0.815 206 A HN 0.634 nan 8.150 nan 0.000 0.443 207 T N -1.885 112.633 114.554 -0.060 0.000 3.072 207 T HA 0.202 4.530 4.350 -0.037 0.000 0.266 207 T C 0.617 175.303 174.700 -0.023 0.000 1.127 207 T CA 0.323 62.396 62.100 -0.045 0.000 1.107 207 T CB -0.573 68.262 68.868 -0.056 0.000 0.910 207 T HN 0.305 nan 8.240 nan 0.000 0.513 208 I N 2.427 122.988 120.570 -0.015 0.000 2.312 208 I HA 0.258 4.406 4.170 -0.037 0.000 0.291 208 I C -1.621 174.501 176.117 0.008 0.000 1.031 208 I CA -2.741 58.568 61.300 0.015 0.000 1.293 208 I CB 1.790 39.813 38.000 0.038 0.000 1.403 208 I HN -0.125 nan 8.210 nan 0.000 0.484 209 P HA -0.220 nan 4.420 nan 0.000 0.216 209 P C 1.629 178.934 177.300 0.008 0.000 1.154 209 P CA 1.282 64.386 63.100 0.007 0.000 0.865 209 P CB 0.054 31.760 31.700 0.009 0.000 0.789 210 V N -4.927 114.995 119.914 0.014 0.000 3.217 210 V HA 0.088 4.186 4.120 -0.037 0.000 0.264 210 V C 0.844 176.945 176.094 0.011 0.000 1.135 210 V CA 0.574 62.882 62.300 0.014 0.000 1.142 210 V CB -1.046 30.789 31.823 0.020 0.000 0.754 210 V HN 0.018 nan 8.190 nan 0.000 0.484 211 R N 0.715 121.219 120.500 0.008 0.000 3.878 211 R HA -0.181 4.137 4.340 -0.037 0.000 0.330 211 R C 0.336 176.637 176.300 0.003 0.000 1.186 211 R CA 1.463 57.563 56.100 0.000 0.000 0.885 211 R CB -2.033 28.266 30.300 -0.002 0.000 1.377 211 R HN 0.990 nan 8.270 nan 0.000 0.523 212 R N -1.585 118.922 120.500 0.012 0.000 2.781 212 R HA 0.674 4.992 4.340 -0.037 0.000 0.269 212 R C -0.390 175.929 176.300 0.032 0.000 1.025 212 R CA -1.146 54.963 56.100 0.016 0.000 0.914 212 R CB 0.981 31.292 30.300 0.018 0.000 1.236 212 R HN -0.048 nan 8.270 nan 0.000 0.465 213 L N 1.089 122.334 121.223 0.036 0.000 2.395 213 L HA 0.427 4.745 4.340 -0.037 0.000 0.269 213 L C 1.052 177.958 176.870 0.060 0.000 1.133 213 L CA -0.308 54.570 54.840 0.063 0.000 0.812 213 L CB 1.006 43.100 42.059 0.058 0.000 1.125 213 L HN 0.911 nan 8.230 nan 0.000 0.452 214 G N 0.721 109.564 108.800 0.071 0.000 2.634 214 G HA2 0.338 4.276 3.960 -0.037 0.000 0.255 214 G HA3 0.338 4.276 3.960 -0.037 0.000 0.255 214 G C -0.154 174.777 174.900 0.052 0.000 1.205 214 G CA -0.319 44.814 45.100 0.056 0.000 0.884 214 G HN 0.658 nan 8.290 nan 0.000 0.549 215 S N 0.585 116.313 115.700 0.046 0.000 2.608 215 S HA 0.488 4.935 4.470 -0.037 0.000 0.291 215 S C -1.762 172.864 174.600 0.045 0.000 1.146 215 S CA -1.199 57.028 58.200 0.044 0.000 1.043 215 S CB 2.510 65.735 63.200 0.042 0.000 1.037 215 S HN 0.192 nan 8.310 nan 0.000 0.520 216 P HA -0.063 nan 4.420 nan 0.000 0.216 216 P C 0.597 177.921 177.300 0.040 0.000 1.150 216 P CA 1.132 64.256 63.100 0.041 0.000 0.837 216 P CB -0.022 31.703 31.700 0.040 0.000 0.786 217 D N -0.497 119.929 120.400 0.043 0.000 2.178 217 D HA -0.160 4.458 4.640 -0.037 0.000 0.201 217 D C 1.803 178.135 176.300 0.052 0.000 0.980 217 D CA 1.004 55.033 54.000 0.048 0.000 0.842 217 D CB -0.428 40.403 40.800 0.053 0.000 0.948 217 D HN 0.332 nan 8.370 nan 0.000 0.472 218 E N 0.015 120.244 120.200 0.049 0.000 2.051 218 E HA -0.144 4.184 4.350 -0.037 0.000 0.192 218 E C 2.070 178.701 176.600 0.052 0.000 0.991 218 E CA 0.566 56.995 56.400 0.049 0.000 0.799 218 E CB 0.090 29.817 29.700 0.045 0.000 0.748 218 E HN 0.193 nan 8.360 nan 0.000 0.449 219 I N 0.574 121.173 120.570 0.048 0.000 2.226 219 I HA -0.135 4.013 4.170 -0.037 0.000 0.245 219 I C 2.518 178.663 176.117 0.047 0.000 1.100 219 I CA 1.419 62.748 61.300 0.047 0.000 1.374 219 I CB -1.857 36.167 38.000 0.040 0.000 1.057 219 I HN 0.140 nan 8.210 nan 0.000 0.413 220 G N -0.011 108.816 108.800 0.045 0.000 2.469 220 G HA2 -0.303 3.635 3.960 -0.037 0.000 0.220 220 G HA3 -0.303 3.635 3.960 -0.037 0.000 0.220 220 G C 1.898 176.841 174.900 0.071 0.000 1.136 220 G CA 1.318 46.447 45.100 0.048 0.000 0.759 220 G HN 0.449 nan 8.290 nan 0.000 0.562 221 S N -0.250 115.497 115.700 0.079 0.000 2.371 221 S HA -0.042 4.406 4.470 -0.037 0.000 0.224 221 S C 2.294 176.969 174.600 0.126 0.000 1.029 221 S CA 1.019 59.281 58.200 0.102 0.000 0.978 221 S CB -0.204 63.048 63.200 0.087 0.000 0.833 221 S HN 0.215 nan 8.310 nan 0.000 0.466 222 I N 1.583 122.210 120.570 0.096 0.000 2.353 222 I HA -0.037 4.111 4.170 -0.037 0.000 0.248 222 I C 2.077 178.252 176.117 0.097 0.000 1.119 222 I CA 1.012 62.371 61.300 0.098 0.000 1.417 222 I CB -0.436 37.600 38.000 0.060 0.000 1.078 222 I HN 0.158 nan 8.210 nan 0.000 0.421 223 V N 1.258 121.206 119.914 0.057 0.000 2.287 223 V HA -0.335 3.762 4.120 -0.037 0.000 0.248 223 V C 2.762 178.882 176.094 0.044 0.000 1.053 223 V CA 1.943 64.258 62.300 0.024 0.000 1.027 223 V CB -1.669 30.159 31.823 0.009 0.000 0.646 223 V HN 0.560 nan 8.190 nan 0.000 0.447 224 A N -0.955 121.920 122.820 0.093 0.000 1.908 224 A HA -0.304 3.994 4.320 -0.037 0.000 0.218 224 A C 1.950 179.623 177.584 0.148 0.000 1.181 224 A CA 2.137 54.254 52.037 0.133 0.000 0.627 224 A CB -0.978 18.122 19.000 0.166 0.000 0.818 224 A HN 0.737 nan 8.150 nan 0.000 0.445 225 W N 0.641 121.951 121.300 0.016 0.000 2.333 225 W HA -0.201 4.436 4.660 -0.038 0.000 0.316 225 W C 1.829 178.332 176.519 -0.026 0.000 1.215 225 W CA 2.136 59.484 57.345 0.005 0.000 1.278 225 W CB -0.441 29.004 29.460 -0.025 0.000 1.154 225 W HN 0.265 nan 8.180 nan 0.000 0.486 226 L N 0.516 121.708 121.223 -0.051 0.000 2.079 226 L HA -0.204 4.114 4.340 -0.037 0.000 0.210 226 L C 2.646 179.378 176.870 -0.231 0.000 1.081 226 L CA 1.447 56.126 54.840 -0.269 0.000 0.752 226 L CB -1.342 40.605 42.059 -0.186 0.000 0.896 226 L HN 0.120 nan 8.230 nan 0.000 0.433 227 A N -0.444 122.323 122.820 -0.088 0.000 2.121 227 A HA -0.068 4.230 4.320 -0.037 0.000 0.218 227 A C 1.594 179.321 177.584 0.237 0.000 1.154 227 A CA 1.034 53.092 52.037 0.035 0.000 0.679 227 A CB -0.484 18.505 19.000 -0.019 0.000 0.795 227 A HN 0.496 nan 8.150 nan 0.000 0.458 228 S N -0.870 114.865 115.700 0.058 0.000 2.686 228 S HA 0.243 4.691 4.470 -0.037 0.000 0.270 228 S C 0.564 175.217 174.600 0.090 0.000 1.194 228 S CA -0.217 58.038 58.200 0.091 0.000 0.990 228 S CB 0.569 63.728 63.200 -0.068 0.000 1.029 228 S HN 0.357 nan 8.310 nan 0.000 0.560 229 E N 0.166 120.436 120.200 0.116 0.000 2.482 229 E HA -0.015 4.313 4.350 -0.037 0.000 0.196 229 E C 0.823 177.438 176.600 0.024 0.000 1.047 229 E CA 0.467 56.965 56.400 0.163 0.000 0.869 229 E CB -0.057 29.712 29.700 0.114 0.000 0.836 229 E HN 0.733 nan 8.360 nan 0.000 0.520 230 E N 0.452 120.580 120.200 -0.121 0.000 2.465 230 E HA -0.008 4.320 4.350 -0.037 0.000 0.191 230 E C 1.126 177.586 176.600 -0.234 0.000 1.053 230 E CA 0.064 56.398 56.400 -0.110 0.000 0.869 230 E CB 0.374 30.055 29.700 -0.032 0.000 0.977 230 E HN 0.052 nan 8.360 nan 0.000 0.483 231 S N -1.498 113.932 115.700 -0.450 0.000 2.602 231 S HA 0.148 4.596 4.470 -0.037 0.000 0.240 231 S C 1.704 176.190 174.600 -0.190 0.000 0.992 231 S CA -0.078 57.717 58.200 -0.674 0.000 0.971 231 S CB 0.751 63.205 63.200 -1.245 0.000 0.855 231 S HN 0.213 nan 8.310 nan 0.000 0.481 232 G N 0.842 109.611 108.800 -0.052 0.000 2.470 232 G HA2 -0.100 3.838 3.960 -0.037 0.000 0.220 232 G HA3 -0.100 3.838 3.960 -0.037 0.000 0.220 232 G C 0.721 175.702 174.900 0.136 0.000 1.121 232 G CA 0.482 45.595 45.100 0.021 0.000 0.766 232 G HN 0.574 nan 8.290 nan 0.000 0.553 233 F N 1.509 121.481 119.950 0.036 0.000 2.695 233 F HA 0.413 4.921 4.527 -0.032 0.000 0.303 233 F C 0.645 176.516 175.800 0.118 0.000 1.091 233 F CA -0.867 57.176 58.000 0.072 0.000 1.300 233 F CB 0.601 39.655 39.000 0.090 0.000 1.071 233 F HN -0.129 nan 8.300 nan 0.000 0.578 234 S N 0.432 116.225 115.700 0.156 0.000 2.420 234 S HA 0.501 4.949 4.470 -0.037 0.000 0.313 234 S C -0.081 174.564 174.600 0.075 0.000 1.079 234 S CA -0.309 58.001 58.200 0.184 0.000 1.104 234 S CB 1.321 64.814 63.200 0.488 0.000 0.969 234 S HN 0.162 nan 8.310 nan 0.000 0.471 235 T N 1.294 115.851 114.554 0.004 0.000 2.923 235 T HA 0.560 4.888 4.350 -0.037 0.000 0.311 235 T C 0.684 175.373 174.700 -0.020 0.000 1.183 235 T CA 0.412 62.499 62.100 -0.021 0.000 1.020 235 T CB 0.978 69.790 68.868 -0.093 0.000 1.165 235 T HN 1.055 nan 8.240 nan 0.000 0.482 236 G N 1.674 110.466 108.800 -0.013 0.000 2.187 236 G HA2 0.001 3.939 3.960 -0.037 0.000 0.261 236 G HA3 0.001 3.939 3.960 -0.037 0.000 0.261 236 G C 0.342 175.285 174.900 0.072 0.000 1.000 236 G CA 0.564 45.640 45.100 -0.040 0.000 0.718 236 G HN 1.216 nan 8.290 nan 0.000 0.519 237 A N -0.941 121.986 122.820 0.179 0.000 2.269 237 A HA 0.751 5.049 4.320 -0.037 0.000 0.327 237 A C -0.209 177.539 177.584 0.274 0.000 1.112 237 A CA 0.130 52.262 52.037 0.158 0.000 0.865 237 A CB 1.231 20.250 19.000 0.031 0.000 1.227 237 A HN 0.393 nan 8.150 nan 0.000 0.498 238 D N -0.638 119.722 120.400 -0.065 0.000 2.649 238 D HA 0.582 5.200 4.640 -0.037 0.000 0.249 238 D C -1.785 174.325 176.300 -0.317 0.000 1.112 238 D CA -0.173 53.758 54.000 -0.114 0.000 0.850 238 D CB 0.779 41.304 40.800 -0.459 0.000 1.399 238 D HN 0.219 nan 8.370 nan 0.000 0.503 239 F N 1.791 121.734 119.950 -0.012 0.000 2.403 239 F HA 0.368 4.885 4.527 -0.018 0.000 0.355 239 F C 0.355 176.144 175.800 -0.018 0.000 1.119 239 F CA -0.680 57.317 58.000 -0.005 0.000 1.007 239 F CB 1.770 40.791 39.000 0.035 0.000 1.194 239 F HN 0.053 nan 8.300 nan 0.000 0.443 240 S N 4.626 120.351 115.700 0.043 0.000 2.442 240 S HA 0.624 5.072 4.470 -0.037 0.000 0.297 240 S C -0.561 174.065 174.600 0.044 0.000 1.131 240 S CA -0.509 57.708 58.200 0.027 0.000 1.092 240 S CB 1.015 64.203 63.200 -0.020 0.000 0.998 240 S HN 0.395 nan 8.310 nan 0.000 0.478 241 L N 4.447 125.699 121.223 0.049 0.000 2.457 241 L HA 0.403 4.721 4.340 -0.037 0.000 0.252 241 L C 0.189 177.079 176.870 0.033 0.000 1.132 241 L CA -0.177 54.690 54.840 0.045 0.000 0.938 241 L CB 0.282 42.375 42.059 0.056 0.000 1.246 241 L HN 0.682 nan 8.230 nan 0.000 0.476 242 N N -0.491 118.228 118.700 0.031 0.000 2.241 242 N HA 0.220 4.938 4.740 -0.037 0.000 0.238 242 N C 1.062 176.598 175.510 0.042 0.000 1.244 242 N CA 0.123 53.190 53.050 0.028 0.000 0.880 242 N CB 0.824 39.328 38.487 0.027 0.000 1.179 242 N HN 0.364 nan 8.380 nan 0.000 0.513 243 G N -0.236 108.588 108.800 0.040 0.000 2.212 243 G HA2 -0.110 3.828 3.960 -0.037 0.000 0.267 243 G HA3 -0.110 3.828 3.960 -0.037 0.000 0.267 243 G C 1.022 175.940 174.900 0.030 0.000 1.002 243 G CA 0.782 45.904 45.100 0.037 0.000 0.729 243 G HN 1.489 nan 8.290 nan 0.000 0.517 244 G N -2.155 106.662 108.800 0.028 0.000 2.194 244 G HA2 -0.019 3.918 3.960 -0.037 0.000 0.236 244 G HA3 -0.019 3.918 3.960 -0.037 0.000 0.236 244 G C 0.392 175.306 174.900 0.024 0.000 0.987 244 G CA 0.429 45.544 45.100 0.024 0.000 0.635 244 G HN 1.719 nan 8.290 nan 0.000 0.520 245 L N 1.860 123.093 121.223 0.017 0.000 2.283 245 L HA 0.686 5.004 4.340 -0.037 0.000 0.287 245 L C 0.374 177.221 176.870 -0.037 0.000 1.073 245 L CA -0.062 54.757 54.840 -0.035 0.000 0.822 245 L CB -0.708 41.335 42.059 -0.026 0.000 1.186 245 L HN 0.451 nan 8.230 nan 0.000 0.436 246 H N 4.553 123.636 119.070 0.022 0.000 4.006 246 H HA -0.104 4.443 4.556 -0.016 0.000 0.327 246 H C -0.779 174.545 175.328 -0.007 0.000 0.849 246 H CA 0.664 56.715 56.048 0.005 0.000 0.958 246 H CB -0.415 29.344 29.762 -0.005 0.000 1.340 246 H HN 0.706 nan 8.280 nan 0.000 0.342 247 M N 0.000 119.673 119.600 0.121 0.000 2.572 247 M HA 0.000 4.458 4.480 -0.037 0.000 0.227 247 M CA 0.000 55.329 55.300 0.048 0.000 0.988 247 M CB 0.000 32.618 32.600 0.031 0.000 1.302 247 M HN 0.000 nan 8.290 nan 0.000 0.411