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 2o8p_1_A DATA FIRST_RESID 9 DATA SEQUENCE DERLLQKYRA QVFEWGGCFD KXFEALKSLI YLSEFENSEF DDEERHLLTL DATA SEQUENCE CIKHKISDYR TXTSQVLQEQ TKQLNNDELV KICSEYVFSL RKDIKAFLQS DATA SEQUENCE FEDCVDRLVE KSFFSKFFKL KVKSDISRYK LEFGLCSLED SKKIHQDAFT DATA SEQUENCE LLCEHPDKIE QLPLGFIQNL AYILSEKYGE KKQVFNXLNS LGKILELQIK DATA SEQUENCE EQENXDRKAQ ITVYLQGIK 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.277 176.300 -0.038 0.000 2.045 9 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 9 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 10 E N -0.218 119.972 120.200 -0.017 0.000 2.110 10 E HA -0.194 4.159 4.350 0.004 0.000 0.193 10 E C 1.869 178.449 176.600 -0.033 0.000 0.988 10 E CA 1.009 57.399 56.400 -0.016 0.000 0.804 10 E CB 0.126 29.829 29.700 0.005 0.000 0.745 10 E HN 0.390 nan 8.360 nan 0.000 0.458 11 R N 0.190 120.672 120.500 -0.029 0.000 2.073 11 R HA -0.177 4.165 4.340 0.004 0.000 0.234 11 R C 2.526 178.745 176.300 -0.136 0.000 1.134 11 R CA 1.370 57.442 56.100 -0.047 0.000 0.952 11 R CB -0.303 29.985 30.300 -0.019 0.000 0.850 11 R HN 0.216 nan 8.270 nan 0.000 0.433 12 L N 0.933 122.045 121.223 -0.185 0.000 2.046 12 L HA -0.130 4.213 4.340 0.004 0.000 0.208 12 L C 2.105 178.688 176.870 -0.478 0.000 1.077 12 L CA 1.434 56.050 54.840 -0.373 0.000 0.747 12 L CB -0.678 41.158 42.059 -0.371 0.000 0.896 12 L HN 0.298 nan 8.230 nan 0.000 0.432 13 L N -0.506 120.564 121.223 -0.255 0.000 2.013 13 L HA -0.248 4.094 4.340 0.004 0.000 0.212 13 L C 2.441 179.251 176.870 -0.101 0.000 1.073 13 L CA 1.857 56.612 54.840 -0.141 0.000 0.753 13 L CB -0.882 41.150 42.059 -0.046 0.000 0.890 13 L HN 0.400 nan 8.230 nan 0.000 0.432 14 Q N -0.154 119.595 119.800 -0.086 0.000 2.167 14 Q HA -0.244 4.099 4.340 0.004 0.000 0.202 14 Q C 2.231 178.201 176.000 -0.049 0.000 0.970 14 Q CA 1.608 57.393 55.803 -0.031 0.000 0.855 14 Q CB -0.351 28.388 28.738 0.002 0.000 0.911 14 Q HN 0.644 nan 8.270 nan 0.000 0.438 15 K N 0.101 120.421 120.400 -0.132 0.000 2.002 15 K HA -0.179 4.143 4.320 0.004 0.000 0.209 15 K C 1.901 178.501 176.600 -0.001 0.000 1.048 15 K CA 1.220 57.435 56.287 -0.119 0.000 0.930 15 K CB -0.083 32.288 32.500 -0.214 0.000 0.714 15 K HN 0.061 nan 8.250 nan 0.000 0.438 16 Y N 1.122 121.352 120.300 -0.117 0.000 2.181 16 Y HA -0.134 4.419 4.550 0.005 0.000 0.288 16 Y C 2.413 178.171 175.900 -0.238 0.000 1.146 16 Y CA 1.137 59.142 58.100 -0.159 0.000 1.164 16 Y CB -0.669 37.727 38.460 -0.107 0.000 0.982 16 Y HN 0.109 nan 8.280 nan 0.000 0.515 17 R N -0.251 120.214 120.500 -0.059 0.000 2.081 17 R HA -0.115 4.228 4.340 0.004 0.000 0.235 17 R C 2.534 178.650 176.300 -0.306 0.000 1.131 17 R CA 1.170 57.085 56.100 -0.308 0.000 0.960 17 R CB -0.626 29.579 30.300 -0.158 0.000 0.856 17 R HN 0.285 nan 8.270 nan 0.000 0.436 18 A N 1.043 123.848 122.820 -0.026 0.000 1.883 18 A HA -0.277 4.045 4.320 0.004 0.000 0.217 18 A C 2.148 179.704 177.584 -0.047 0.000 1.186 18 A CA 1.663 53.757 52.037 0.095 0.000 0.624 18 A CB -0.503 18.558 19.000 0.100 0.000 0.822 18 A HN 0.245 nan 8.150 nan 0.000 0.444 19 Q N -0.087 119.584 119.800 -0.215 0.000 2.050 19 Q HA -0.117 4.226 4.340 0.004 0.000 0.202 19 Q C 1.885 177.443 176.000 -0.736 0.000 0.980 19 Q CA 2.343 57.821 55.803 -0.542 0.000 0.840 19 Q CB -0.671 27.660 28.738 -0.680 0.000 0.898 19 Q HN 0.326 nan 8.270 nan 0.000 0.424 20 V N 0.246 119.845 119.914 -0.525 0.000 2.343 20 V HA -0.217 3.906 4.120 0.004 0.000 0.247 20 V C 1.956 177.982 176.094 -0.112 0.000 1.051 20 V CA 1.753 63.883 62.300 -0.284 0.000 1.036 20 V CB -0.718 30.950 31.823 -0.258 0.000 0.654 20 V HN 0.312 nan 8.190 nan 0.000 0.451 21 F N 0.243 120.172 119.950 -0.035 0.000 2.171 21 F HA -0.122 4.407 4.527 0.004 0.000 0.300 21 F C 2.510 178.291 175.800 -0.032 0.000 1.090 21 F CA 1.360 59.347 58.000 -0.021 0.000 1.293 21 F CB -0.741 38.260 39.000 0.001 0.000 1.013 21 F HN 0.188 nan 8.300 nan 0.000 0.486 22 E N -0.394 119.897 120.200 0.153 0.000 2.051 22 E HA -0.226 4.127 4.350 0.004 0.000 0.192 22 E C 2.241 178.959 176.600 0.196 0.000 0.991 22 E CA 1.481 57.977 56.400 0.161 0.000 0.799 22 E CB -0.283 29.466 29.700 0.083 0.000 0.748 22 E HN 0.387 nan 8.360 nan 0.000 0.449 23 W N 0.178 121.525 121.300 0.079 0.000 2.363 23 W HA -0.020 4.643 4.660 0.005 0.000 0.296 23 W C 2.228 178.747 176.519 -0.000 0.000 1.212 23 W CA 1.236 58.606 57.345 0.041 0.000 1.260 23 W CB -1.171 28.304 29.460 0.025 0.000 1.131 23 W HN 0.163 nan 8.180 nan 0.000 0.530 24 G N -0.769 108.160 108.800 0.215 0.000 2.920 24 G HA2 0.243 4.206 3.960 0.004 0.000 0.208 24 G HA3 0.243 4.206 3.960 0.004 0.000 0.208 24 G C 1.392 176.242 174.900 -0.083 0.000 1.159 24 G CA 0.453 45.602 45.100 0.080 0.000 0.784 24 G HN 0.462 nan 8.290 nan 0.000 0.535 25 G N -1.135 107.535 108.800 -0.217 0.000 2.168 25 G HA2 -0.330 3.633 3.960 0.004 0.000 0.257 25 G HA3 -0.330 3.633 3.960 0.004 0.000 0.257 25 G C 0.379 174.614 174.900 -1.107 0.000 0.997 25 G CA 0.312 44.962 45.100 -0.750 0.000 0.708 25 G HN 0.580 nan 8.290 nan 0.000 0.520 26 C N 1.346 120.286 119.300 -0.601 0.000 2.145 26 C HA 0.503 4.966 4.460 0.004 0.000 0.374 26 C C 1.621 176.411 174.990 -0.333 0.000 1.035 26 C CA -0.589 58.168 59.018 -0.435 0.000 1.431 26 C CB -1.863 25.751 27.740 -0.210 0.000 1.789 26 C HN 0.342 nan 8.230 nan 0.000 0.483 27 F N 0.430 120.338 119.950 -0.071 0.000 2.367 27 F HA -0.033 4.496 4.527 0.003 0.000 0.298 27 F C 1.946 177.729 175.800 -0.027 0.000 1.094 27 F CA 0.922 58.886 58.000 -0.060 0.000 1.409 27 F CB -0.470 38.458 39.000 -0.120 0.000 1.064 27 F HN 0.419 nan 8.300 nan 0.000 0.528 28 D N 0.375 120.814 120.400 0.066 0.000 2.123 28 D HA -0.076 4.567 4.640 0.004 0.000 0.200 28 D C 1.230 177.537 176.300 0.012 0.000 0.976 28 D CA 0.851 54.898 54.000 0.080 0.000 0.831 28 D CB -0.162 40.652 40.800 0.022 0.000 0.974 28 D HN 0.215 nan 8.370 nan 0.000 0.469 32 E N 1.466 121.684 120.200 0.030 0.000 2.077 32 E HA -0.073 4.279 4.350 0.004 0.000 0.193 32 E C 2.241 178.830 176.600 -0.019 0.000 0.989 32 E CA 1.444 57.784 56.400 -0.099 0.000 0.800 32 E CB -0.699 28.956 29.700 -0.075 0.000 0.746 32 E HN 0.482 nan 8.360 nan 0.000 0.452 33 A N 1.081 123.966 122.820 0.108 0.000 1.902 33 A HA -0.118 4.204 4.320 0.004 0.000 0.217 33 A C 2.410 180.065 177.584 0.120 0.000 1.181 33 A CA 1.044 53.172 52.037 0.152 0.000 0.623 33 A CB -0.676 18.485 19.000 0.269 0.000 0.818 33 A HN 0.181 nan 8.150 nan 0.000 0.443 34 L N -0.703 120.618 121.223 0.163 0.000 2.093 34 L HA -0.190 4.152 4.340 0.004 0.000 0.208 34 L C 2.567 179.513 176.870 0.127 0.000 1.085 34 L CA 1.535 56.499 54.840 0.206 0.000 0.755 34 L CB -0.402 41.885 42.059 0.379 0.000 0.904 34 L HN 0.351 nan 8.230 nan 0.000 0.435 35 K N -0.639 119.721 120.400 -0.065 0.000 2.063 35 K HA -0.207 4.115 4.320 0.004 0.000 0.208 35 K C 2.414 179.022 176.600 0.014 0.000 1.048 35 K CA 1.726 57.936 56.287 -0.129 0.000 0.928 35 K CB -0.260 32.036 32.500 -0.340 0.000 0.713 35 K HN 0.158 nan 8.250 nan 0.000 0.442 36 S N 1.112 116.827 115.700 0.025 0.000 2.368 36 S HA -0.074 4.399 4.470 0.004 0.000 0.224 36 S C 1.969 176.664 174.600 0.159 0.000 1.029 36 S CA 0.784 59.030 58.200 0.077 0.000 0.988 36 S CB -0.192 63.031 63.200 0.037 0.000 0.838 36 S HN 0.197 nan 8.310 nan 0.000 0.462 37 L N 1.250 122.564 121.223 0.151 0.000 2.013 37 L HA -0.145 4.198 4.340 0.004 0.000 0.212 37 L C 2.469 179.560 176.870 0.367 0.000 1.073 37 L CA 1.157 56.119 54.840 0.203 0.000 0.753 37 L CB -0.574 41.556 42.059 0.119 0.000 0.890 37 L HN 0.375 nan 8.230 nan 0.000 0.432 38 I N -0.914 119.860 120.570 0.341 0.000 2.127 38 I HA -0.354 3.819 4.170 0.004 0.000 0.241 38 I C 2.546 178.739 176.117 0.127 0.000 1.075 38 I CA 1.820 63.235 61.300 0.192 0.000 1.334 38 I CB -1.041 36.998 38.000 0.066 0.000 1.040 38 I HN 0.292 nan 8.210 nan 0.000 0.405 39 Y N 1.766 122.097 120.300 0.052 0.000 2.128 39 Y HA -0.232 4.320 4.550 0.004 0.000 0.284 39 Y C 2.524 178.483 175.900 0.099 0.000 1.154 39 Y CA 1.725 59.850 58.100 0.042 0.000 1.149 39 Y CB -0.415 38.043 38.460 -0.004 0.000 0.976 39 Y HN 0.013 nan 8.280 nan 0.000 0.505 40 L N -0.829 120.494 121.223 0.165 0.000 2.017 40 L HA -0.219 4.124 4.340 0.004 0.000 0.208 40 L C 2.870 179.794 176.870 0.090 0.000 1.073 40 L CA 1.656 56.574 54.840 0.130 0.000 0.745 40 L CB -0.951 41.212 42.059 0.173 0.000 0.894 40 L HN 0.272 nan 8.230 nan 0.000 0.432 41 S N -0.373 115.406 115.700 0.132 0.000 2.368 41 S HA -0.272 4.200 4.470 0.004 0.000 0.225 41 S C 1.982 176.585 174.600 0.004 0.000 1.030 41 S CA 1.804 60.079 58.200 0.124 0.000 0.999 41 S CB -0.186 63.188 63.200 0.291 0.000 0.844 41 S HN 0.487 nan 8.310 nan 0.000 0.459 42 E N -0.727 119.437 120.200 -0.060 0.000 2.051 42 E HA -0.178 4.175 4.350 0.004 0.000 0.192 42 E C 1.897 178.416 176.600 -0.136 0.000 0.991 42 E CA 1.362 57.691 56.400 -0.117 0.000 0.799 42 E CB -0.406 29.210 29.700 -0.140 0.000 0.748 42 E HN 0.645 nan 8.360 nan 0.000 0.449 43 F N 1.923 121.658 119.950 -0.358 0.000 2.126 43 F HA -0.156 4.374 4.527 0.004 0.000 0.299 43 F C 1.954 177.656 175.800 -0.165 0.000 1.096 43 F CA 1.523 59.320 58.000 -0.338 0.000 1.255 43 F CB 0.120 38.820 39.000 -0.499 0.000 0.997 43 F HN 0.007 nan 8.300 nan 0.000 0.479 44 E N 0.135 120.255 120.200 -0.134 0.000 2.489 44 E HA -0.088 4.264 4.350 0.004 0.000 0.193 44 E C 0.251 176.767 176.600 -0.139 0.000 1.057 44 E CA 0.368 56.673 56.400 -0.158 0.000 0.866 44 E CB -0.668 29.033 29.700 0.002 0.000 0.916 44 E HN 0.431 nan 8.360 nan 0.000 0.500 45 N N 1.244 119.864 118.700 -0.133 0.000 2.714 45 N HA -0.190 4.552 4.740 0.004 0.000 0.252 45 N C -1.314 174.166 175.510 -0.051 0.000 1.014 45 N CA 0.853 53.845 53.050 -0.096 0.000 0.735 45 N CB -0.985 37.435 38.487 -0.112 0.000 0.924 45 N HN 0.033 nan 8.380 nan 0.000 0.540 46 S N -0.008 115.681 115.700 -0.018 0.000 2.707 46 S HA 0.308 4.780 4.470 0.004 0.000 0.312 46 S C -0.307 174.329 174.600 0.060 0.000 1.116 46 S CA -0.750 57.460 58.200 0.018 0.000 1.078 46 S CB 0.941 64.159 63.200 0.028 0.000 0.997 46 S HN 0.352 nan 8.310 nan 0.000 0.477 47 E N 3.760 123.992 120.200 0.054 0.000 2.467 47 E HA 0.024 4.377 4.350 0.004 0.000 0.264 47 E C -0.521 176.202 176.600 0.206 0.000 1.020 47 E CA -0.127 56.321 56.400 0.081 0.000 0.945 47 E CB 0.324 30.059 29.700 0.059 0.000 0.942 47 E HN 0.524 nan 8.360 nan 0.000 0.449 48 F N 3.188 123.125 119.950 -0.023 0.000 2.595 48 F HA -0.030 4.500 4.527 0.004 0.000 0.359 48 F C 0.903 176.687 175.800 -0.026 0.000 1.147 48 F CA -0.395 57.590 58.000 -0.026 0.000 1.341 48 F CB 0.098 39.069 39.000 -0.047 0.000 1.104 48 F HN 0.496 nan 8.300 nan 0.000 0.603 49 D N 0.646 121.087 120.400 0.070 0.000 2.423 49 D HA 0.087 4.730 4.640 0.004 0.000 0.255 49 D C 0.431 176.742 176.300 0.019 0.000 1.174 49 D CA -0.366 53.652 54.000 0.029 0.000 1.008 49 D CB 0.433 41.228 40.800 -0.008 0.000 1.101 49 D HN 0.309 nan 8.370 nan 0.000 0.516 50 D N -0.686 119.730 120.400 0.026 0.000 2.219 50 D HA -0.103 4.539 4.640 0.004 0.000 0.205 50 D C 1.519 177.852 176.300 0.055 0.000 0.970 50 D CA 0.913 54.936 54.000 0.038 0.000 0.851 50 D CB 0.005 40.813 40.800 0.012 0.000 0.943 50 D HN 0.581 nan 8.370 nan 0.000 0.488 51 E N 0.637 120.854 120.200 0.028 0.000 2.072 51 E HA -0.126 4.227 4.350 0.004 0.000 0.191 51 E C 1.906 178.520 176.600 0.024 0.000 0.985 51 E CA 0.660 57.095 56.400 0.059 0.000 0.801 51 E CB -0.001 29.720 29.700 0.036 0.000 0.750 51 E HN 0.384 nan 8.360 nan 0.000 0.452 52 E N 0.788 120.910 120.200 -0.129 0.000 2.077 52 E HA -0.157 4.196 4.350 0.004 0.000 0.193 52 E C 2.159 178.709 176.600 -0.084 0.000 0.989 52 E CA 0.743 56.926 56.400 -0.361 0.000 0.800 52 E CB -0.026 29.053 29.700 -1.035 0.000 0.746 52 E HN 0.128 nan 8.360 nan 0.000 0.452 53 R N -0.191 120.362 120.500 0.088 0.000 2.081 53 R HA -0.167 4.175 4.340 0.004 0.000 0.235 53 R C 2.392 178.914 176.300 0.370 0.000 1.131 53 R CA 1.513 57.748 56.100 0.225 0.000 0.960 53 R CB -0.358 29.796 30.300 -0.244 0.000 0.856 53 R HN 0.236 nan 8.270 nan 0.000 0.436 54 H N 0.785 119.969 119.070 0.190 0.000 2.353 54 H HA -0.027 4.531 4.556 0.004 0.000 0.300 54 H C 1.843 177.303 175.328 0.221 0.000 1.090 54 H CA 1.495 57.676 56.048 0.222 0.000 1.327 54 H CB -0.150 29.705 29.762 0.154 0.000 1.383 54 H HN 0.056 nan 8.280 nan 0.000 0.508 55 L N -0.700 120.603 121.223 0.134 0.000 2.093 55 L HA -0.136 4.206 4.340 0.004 0.000 0.208 55 L C 2.379 179.375 176.870 0.210 0.000 1.085 55 L CA 0.764 55.657 54.840 0.089 0.000 0.755 55 L CB -0.372 41.733 42.059 0.078 0.000 0.904 55 L HN 0.272 nan 8.230 nan 0.000 0.435 56 L N -0.227 121.194 121.223 0.331 0.000 2.017 56 L HA -0.194 4.149 4.340 0.004 0.000 0.208 56 L C 2.744 179.918 176.870 0.506 0.000 1.073 56 L CA 2.476 57.613 54.840 0.495 0.000 0.745 56 L CB -0.682 41.729 42.059 0.587 0.000 0.894 56 L HN 0.439 nan 8.230 nan 0.000 0.432 57 T N -3.423 111.377 114.554 0.410 0.000 2.904 57 T HA -0.113 4.239 4.350 0.004 0.000 0.267 57 T C 2.049 176.803 174.700 0.089 0.000 1.059 57 T CA 1.140 63.417 62.100 0.295 0.000 1.137 57 T CB -0.693 68.378 68.868 0.338 0.000 0.879 57 T HN 0.330 nan 8.240 nan 0.000 0.467 58 L N 0.450 121.675 121.223 0.004 0.000 2.079 58 L HA -0.081 4.261 4.340 0.004 0.000 0.210 58 L C 3.170 180.007 176.870 -0.056 0.000 1.081 58 L CA 1.187 55.959 54.840 -0.114 0.000 0.752 58 L CB -0.784 41.209 42.059 -0.110 0.000 0.896 58 L HN 0.486 nan 8.230 nan 0.000 0.433 59 C N 0.203 119.558 119.300 0.092 0.000 2.413 59 C HA -0.233 4.229 4.460 0.004 0.000 0.277 59 C C 2.748 177.638 174.990 -0.167 0.000 1.228 59 C CA 1.224 60.295 59.018 0.089 0.000 1.731 59 C CB -0.560 27.377 27.740 0.329 0.000 2.042 59 C HN 0.543 nan 8.230 nan 0.000 0.468 60 I N 0.442 120.861 120.570 -0.250 0.000 2.252 60 I HA -0.177 3.996 4.170 0.004 0.000 0.245 60 I C 2.625 178.506 176.117 -0.394 0.000 1.102 60 I CA 1.989 63.005 61.300 -0.473 0.000 1.385 60 I CB -0.655 36.828 38.000 -0.861 0.000 1.064 60 I HN 0.410 nan 8.210 nan 0.000 0.414 61 K N -0.025 120.201 120.400 -0.290 0.000 2.020 61 K HA -0.286 4.037 4.320 0.004 0.000 0.212 61 K C 2.221 178.582 176.600 -0.399 0.000 1.050 61 K CA 1.887 58.001 56.287 -0.287 0.000 0.929 61 K CB -0.271 32.050 32.500 -0.299 0.000 0.714 61 K HN 0.478 nan 8.250 nan 0.000 0.443 62 H N 0.423 119.205 119.070 -0.480 0.000 2.357 62 H HA -0.026 4.532 4.556 0.003 0.000 0.301 62 H C 2.144 177.028 175.328 -0.739 0.000 1.082 62 H CA 1.046 56.613 56.048 -0.802 0.000 1.342 62 H CB 0.168 28.965 29.762 -1.607 0.000 1.389 62 H HN 0.132 nan 8.280 nan 0.000 0.511 63 K N 0.501 120.555 120.400 -0.577 0.000 2.057 63 K HA -0.081 4.242 4.320 0.004 0.000 0.207 63 K C 2.219 178.559 176.600 -0.433 0.000 1.049 63 K CA 0.501 56.427 56.287 -0.600 0.000 0.931 63 K CB -0.215 31.560 32.500 -1.207 0.000 0.714 63 K HN 0.213 nan 8.250 nan 0.000 0.440 64 I N 0.827 121.135 120.570 -0.437 0.000 2.202 64 I HA -0.207 3.965 4.170 0.004 0.000 0.242 64 I C 2.586 178.648 176.117 -0.092 0.000 1.091 64 I CA 1.103 62.218 61.300 -0.307 0.000 1.368 64 I CB -1.278 36.428 38.000 -0.489 0.000 1.058 64 I HN 0.137 nan 8.210 nan 0.000 0.410 65 S N 0.759 116.385 115.700 -0.123 0.000 2.370 65 S HA -0.250 4.223 4.470 0.004 0.000 0.226 65 S C 1.738 176.330 174.600 -0.013 0.000 1.033 65 S CA 2.079 60.252 58.200 -0.046 0.000 1.011 65 S CB -0.249 62.916 63.200 -0.058 0.000 0.852 65 S HN 0.368 nan 8.310 nan 0.000 0.457 66 D N -0.605 119.783 120.400 -0.020 0.000 2.104 66 D HA -0.108 4.535 4.640 0.004 0.000 0.194 66 D C 1.661 177.964 176.300 0.004 0.000 0.994 66 D CA 1.497 55.516 54.000 0.033 0.000 0.830 66 D CB -0.414 40.441 40.800 0.091 0.000 0.959 66 D HN 0.628 nan 8.370 nan 0.000 0.452 67 Y N 1.592 121.823 120.300 -0.116 0.000 2.128 67 Y HA -0.226 4.327 4.550 0.005 0.000 0.284 67 Y C 2.096 177.963 175.900 -0.055 0.000 1.154 67 Y CA 1.741 59.769 58.100 -0.120 0.000 1.149 67 Y CB -0.132 38.213 38.460 -0.192 0.000 0.976 67 Y HN -0.143 nan 8.280 nan 0.000 0.505 68 R N 0.029 120.419 120.500 -0.183 0.000 2.083 68 R HA -0.087 4.256 4.340 0.004 0.000 0.237 68 R C 1.202 177.384 176.300 -0.198 0.000 1.137 68 R CA 1.383 57.354 56.100 -0.215 0.000 0.951 68 R CB -1.026 29.275 30.300 0.001 0.000 0.851 68 R HN 0.275 nan 8.270 nan 0.000 0.434 72 S N 1.197 116.815 115.700 -0.137 0.000 2.368 72 S HA -0.150 4.323 4.470 0.004 0.000 0.225 72 S C 2.073 176.654 174.600 -0.032 0.000 1.030 72 S CA 2.032 60.191 58.200 -0.069 0.000 0.999 72 S CB -0.522 62.644 63.200 -0.058 0.000 0.844 72 S HN 0.619 nan 8.310 nan 0.000 0.459 73 Q N -0.091 119.694 119.800 -0.025 0.000 2.061 73 Q HA -0.086 4.257 4.340 0.004 0.000 0.204 73 Q C 2.292 178.303 176.000 0.019 0.000 0.984 73 Q CA 1.861 57.664 55.803 0.002 0.000 0.846 73 Q CB -0.260 28.485 28.738 0.011 0.000 0.902 73 Q HN 0.465 nan 8.270 nan 0.000 0.421 74 V N 0.898 120.833 119.914 0.034 0.000 2.358 74 V HA -0.238 3.885 4.120 0.004 0.000 0.246 74 V C 2.168 178.289 176.094 0.045 0.000 1.047 74 V CA 1.413 63.754 62.300 0.068 0.000 1.035 74 V CB -0.452 31.459 31.823 0.146 0.000 0.658 74 V HN 0.343 nan 8.190 nan 0.000 0.452 75 L N -0.402 120.835 121.223 0.024 0.000 2.046 75 L HA -0.246 4.097 4.340 0.004 0.000 0.208 75 L C 2.646 179.526 176.870 0.015 0.000 1.077 75 L CA 1.880 56.731 54.840 0.020 0.000 0.747 75 L CB -0.595 41.467 42.059 0.006 0.000 0.896 75 L HN 0.399 nan 8.230 nan 0.000 0.432 76 Q N -0.019 119.786 119.800 0.009 0.000 2.061 76 Q HA -0.239 4.103 4.340 0.004 0.000 0.204 76 Q C 2.124 178.131 176.000 0.011 0.000 0.984 76 Q CA 1.686 57.494 55.803 0.008 0.000 0.846 76 Q CB 0.141 28.882 28.738 0.004 0.000 0.902 76 Q HN 0.416 nan 8.270 nan 0.000 0.421 77 E N 0.257 120.466 120.200 0.015 0.000 2.072 77 E HA -0.221 4.131 4.350 0.004 0.000 0.190 77 E C 1.877 178.487 176.600 0.016 0.000 0.982 77 E CA 0.981 57.390 56.400 0.014 0.000 0.803 77 E CB -0.238 29.472 29.700 0.016 0.000 0.755 77 E HN 0.516 nan 8.360 nan 0.000 0.453 78 Q N 0.652 120.466 119.800 0.023 0.000 2.077 78 Q HA -0.190 4.152 4.340 0.004 0.000 0.206 78 Q C 2.195 178.206 176.000 0.018 0.000 0.989 78 Q CA 2.790 58.608 55.803 0.025 0.000 0.853 78 Q CB -0.210 28.549 28.738 0.034 0.000 0.907 78 Q HN 0.371 nan 8.270 nan 0.000 0.418 79 T N -1.970 112.594 114.554 0.016 0.000 2.881 79 T HA -0.094 4.258 4.350 0.004 0.000 0.270 79 T C 1.371 176.077 174.700 0.010 0.000 1.068 79 T CA 1.355 63.462 62.100 0.013 0.000 1.131 79 T CB -0.111 68.764 68.868 0.011 0.000 0.871 79 T HN 0.287 nan 8.240 nan 0.000 0.479 80 K N 0.738 121.143 120.400 0.009 0.000 2.459 80 K HA 0.138 4.460 4.320 0.004 0.000 0.193 80 K C 0.581 177.185 176.600 0.006 0.000 1.030 80 K CA 0.153 56.444 56.287 0.007 0.000 1.026 80 K CB 0.180 32.684 32.500 0.006 0.000 0.809 80 K HN 0.401 nan 8.250 nan 0.000 0.504 81 Q N 1.458 121.263 119.800 0.008 0.000 2.295 81 Q HA 0.129 4.472 4.340 0.004 0.000 0.259 81 Q C -0.639 175.364 176.000 0.006 0.000 0.976 81 Q CA -0.316 55.491 55.803 0.006 0.000 0.923 81 Q CB 1.185 29.927 28.738 0.007 0.000 1.185 81 Q HN 0.061 nan 8.270 nan 0.000 0.410 82 L N 3.883 125.108 121.223 0.005 0.000 2.281 82 L HA 0.164 4.507 4.340 0.004 0.000 0.285 82 L C 0.562 177.435 176.870 0.004 0.000 1.074 82 L CA 0.539 55.381 54.840 0.004 0.000 0.817 82 L CB 0.298 42.359 42.059 0.003 0.000 1.168 82 L HN 0.800 nan 8.230 nan 0.000 0.434 83 N N 4.000 122.702 118.700 0.005 0.000 2.667 83 N HA -0.262 4.480 4.740 0.004 0.000 0.263 83 N C -0.850 174.662 175.510 0.004 0.000 1.038 83 N CA 0.328 53.380 53.050 0.004 0.000 0.749 83 N CB -0.596 37.893 38.487 0.003 0.000 0.892 83 N HN 0.748 nan 8.380 nan 0.000 0.546 84 N N 1.352 120.055 118.700 0.005 0.000 2.690 84 N HA 0.169 4.911 4.740 0.004 0.000 0.255 84 N C -0.082 175.432 175.510 0.006 0.000 1.195 84 N CA -0.491 52.562 53.050 0.004 0.000 0.790 84 N CB 0.937 39.426 38.487 0.004 0.000 1.216 84 N HN 0.136 nan 8.380 nan 0.000 0.528 85 D N 0.926 121.330 120.400 0.005 0.000 2.144 85 D HA -0.113 4.530 4.640 0.004 0.000 0.200 85 D C 1.223 177.527 176.300 0.007 0.000 0.978 85 D CA 1.156 55.160 54.000 0.007 0.000 0.833 85 D CB 0.561 41.364 40.800 0.005 0.000 0.961 85 D HN 0.538 nan 8.370 nan 0.000 0.470 86 E N 0.446 120.649 120.200 0.005 0.000 2.047 86 E HA -0.118 4.234 4.350 0.004 0.000 0.191 86 E C 2.229 178.833 176.600 0.007 0.000 0.987 86 E CA 0.219 56.622 56.400 0.005 0.000 0.799 86 E CB -0.473 29.228 29.700 0.002 0.000 0.752 86 E HN 0.229 nan 8.360 nan 0.000 0.449 87 L N 0.776 122.003 121.223 0.007 0.000 2.046 87 L HA -0.121 4.222 4.340 0.004 0.000 0.208 87 L C 2.279 179.159 176.870 0.017 0.000 1.077 87 L CA 1.179 56.023 54.840 0.008 0.000 0.747 87 L CB -0.454 41.607 42.059 0.004 0.000 0.896 87 L HN -0.108 nan 8.230 nan 0.000 0.432 88 V N -0.123 119.802 119.914 0.018 0.000 2.332 88 V HA -0.344 3.779 4.120 0.004 0.000 0.248 88 V C 2.629 178.743 176.094 0.033 0.000 1.055 88 V CA 2.143 64.458 62.300 0.026 0.000 1.038 88 V CB -0.707 31.128 31.823 0.021 0.000 0.651 88 V HN 0.479 nan 8.190 nan 0.000 0.450 89 K N -0.580 119.835 120.400 0.025 0.000 2.097 89 K HA -0.115 4.208 4.320 0.004 0.000 0.206 89 K C 2.041 178.665 176.600 0.039 0.000 1.049 89 K CA 1.194 57.496 56.287 0.026 0.000 0.933 89 K CB -0.207 32.300 32.500 0.013 0.000 0.717 89 K HN 0.311 nan 8.250 nan 0.000 0.442 90 I N 1.185 121.778 120.570 0.038 0.000 2.226 90 I HA -0.288 3.885 4.170 0.004 0.000 0.245 90 I C 2.446 178.618 176.117 0.092 0.000 1.100 90 I CA 1.084 62.413 61.300 0.049 0.000 1.374 90 I CB -1.391 36.621 38.000 0.020 0.000 1.057 90 I HN 0.214 nan 8.210 nan 0.000 0.413 91 C N 0.446 119.796 119.300 0.084 0.000 2.413 91 C HA -0.150 4.313 4.460 0.004 0.000 0.276 91 C C 3.189 178.270 174.990 0.152 0.000 1.236 91 C CA 1.313 60.406 59.018 0.125 0.000 1.735 91 C CB -1.028 26.763 27.740 0.084 0.000 2.031 91 C HN 0.508 nan 8.230 nan 0.000 0.474 92 S N -0.054 115.713 115.700 0.111 0.000 2.368 92 S HA -0.213 4.259 4.470 0.004 0.000 0.225 92 S C 1.825 176.517 174.600 0.154 0.000 1.030 92 S CA 1.586 59.855 58.200 0.116 0.000 0.999 92 S CB -0.436 62.811 63.200 0.078 0.000 0.844 92 S HN 0.756 nan 8.310 nan 0.000 0.459 93 E N -0.140 120.140 120.200 0.134 0.000 2.077 93 E HA -0.224 4.129 4.350 0.004 0.000 0.193 93 E C 1.922 178.668 176.600 0.243 0.000 0.989 93 E CA 1.131 57.619 56.400 0.146 0.000 0.800 93 E CB -0.243 29.515 29.700 0.096 0.000 0.746 93 E HN 0.592 nan 8.360 nan 0.000 0.452 94 Y N 0.752 121.111 120.300 0.098 0.000 2.145 94 Y HA -0.201 4.352 4.550 0.004 0.000 0.286 94 Y C 2.110 178.079 175.900 0.116 0.000 1.145 94 Y CA 1.356 59.512 58.100 0.093 0.000 1.148 94 Y CB -0.472 38.021 38.460 0.055 0.000 0.981 94 Y HN -0.085 nan 8.280 nan 0.000 0.507 95 V N -0.072 119.879 119.914 0.062 0.000 2.332 95 V HA -0.316 3.807 4.120 0.004 0.000 0.248 95 V C 2.228 178.355 176.094 0.054 0.000 1.055 95 V CA 2.152 64.444 62.300 -0.013 0.000 1.038 95 V CB -1.018 30.841 31.823 0.060 0.000 0.651 95 V HN 0.493 nan 8.190 nan 0.000 0.450 96 F N 1.659 121.614 119.950 0.009 0.000 2.134 96 F HA -0.223 4.307 4.527 0.004 0.000 0.299 96 F C 2.778 178.582 175.800 0.006 0.000 1.097 96 F CA 1.782 59.799 58.000 0.029 0.000 1.264 96 F CB -0.322 38.700 39.000 0.038 0.000 1.001 96 F HN 0.254 nan 8.300 nan 0.000 0.479 97 S N 0.504 116.322 115.700 0.196 0.000 2.382 97 S HA -0.211 4.262 4.470 0.004 0.000 0.228 97 S C 2.083 176.639 174.600 -0.073 0.000 1.027 97 S CA 1.526 59.780 58.200 0.090 0.000 0.991 97 S CB -1.113 62.169 63.200 0.136 0.000 0.823 97 S HN 0.501 nan 8.310 nan 0.000 0.469 98 L N 0.741 121.868 121.223 -0.159 0.000 2.056 98 L HA 0.008 4.351 4.340 0.004 0.000 0.207 98 L C 3.168 180.027 176.870 -0.019 0.000 1.078 98 L CA 1.592 56.368 54.840 -0.107 0.000 0.749 98 L CB -0.461 41.496 42.059 -0.170 0.000 0.901 98 L HN 0.354 nan 8.230 nan 0.000 0.433 99 R N 0.625 121.103 120.500 -0.036 0.000 2.075 99 R HA -0.202 4.140 4.340 0.004 0.000 0.232 99 R C 2.370 178.446 176.300 -0.372 0.000 1.126 99 R CA 1.511 57.482 56.100 -0.215 0.000 0.963 99 R CB -0.033 30.187 30.300 -0.135 0.000 0.858 99 R HN 0.163 nan 8.270 nan 0.000 0.435 100 K N 0.059 120.247 120.400 -0.352 0.000 2.097 100 K HA -0.156 4.167 4.320 0.004 0.000 0.206 100 K C 1.199 177.685 176.600 -0.190 0.000 1.049 100 K CA 1.970 58.095 56.287 -0.270 0.000 0.933 100 K CB 0.050 32.445 32.500 -0.175 0.000 0.717 100 K HN 0.158 nan 8.250 nan 0.000 0.442 101 D N 0.583 120.884 120.400 -0.164 0.000 2.144 101 D HA -0.135 4.507 4.640 0.004 0.000 0.200 101 D C 1.780 177.975 176.300 -0.176 0.000 0.978 101 D CA 0.730 54.662 54.000 -0.114 0.000 0.833 101 D CB -0.063 40.692 40.800 -0.075 0.000 0.961 101 D HN 0.181 nan 8.370 nan 0.000 0.470 102 I N 1.082 121.435 120.570 -0.362 0.000 2.315 102 I HA -0.185 3.987 4.170 0.004 0.000 0.248 102 I C 1.873 177.705 176.117 -0.476 0.000 1.117 102 I CA 1.288 62.266 61.300 -0.536 0.000 1.404 102 I CB 0.027 37.346 38.000 -1.136 0.000 1.071 102 I HN -0.156 nan 8.210 nan 0.000 0.419 103 K N 0.237 120.356 120.400 -0.468 0.000 2.026 103 K HA -0.133 4.190 4.320 0.004 0.000 0.208 103 K C 2.186 178.685 176.600 -0.168 0.000 1.048 103 K CA 1.495 57.595 56.287 -0.310 0.000 0.929 103 K CB -0.429 31.932 32.500 -0.233 0.000 0.713 103 K HN 0.409 nan 8.250 nan 0.000 0.439 104 A N 1.218 123.969 122.820 -0.116 0.000 1.883 104 A HA -0.212 4.111 4.320 0.004 0.000 0.217 104 A C 2.025 179.600 177.584 -0.016 0.000 1.186 104 A CA 1.446 53.459 52.037 -0.040 0.000 0.624 104 A CB -0.792 18.206 19.000 -0.003 0.000 0.822 104 A HN 0.387 nan 8.150 nan 0.000 0.444 105 F N 0.724 120.587 119.950 -0.146 0.000 2.069 105 F HA -0.190 4.340 4.527 0.005 0.000 0.298 105 F C 1.906 177.608 175.800 -0.164 0.000 1.113 105 F CA 1.909 59.803 58.000 -0.177 0.000 1.214 105 F CB -0.470 38.337 39.000 -0.322 0.000 0.978 105 F HN 0.151 nan 8.300 nan 0.000 0.474 106 L N -0.062 120.951 121.223 -0.349 0.000 2.079 106 L HA -0.277 4.066 4.340 0.004 0.000 0.210 106 L C 2.575 179.320 176.870 -0.210 0.000 1.081 106 L CA 1.694 56.333 54.840 -0.335 0.000 0.752 106 L CB -0.884 41.070 42.059 -0.174 0.000 0.896 106 L HN 0.274 nan 8.230 nan 0.000 0.433 107 Q N -1.063 118.652 119.800 -0.142 0.000 2.084 107 Q HA -0.210 4.133 4.340 0.004 0.000 0.202 107 Q C 2.504 178.471 176.000 -0.056 0.000 0.978 107 Q CA 1.863 57.622 55.803 -0.073 0.000 0.844 107 Q CB -0.166 28.546 28.738 -0.044 0.000 0.898 107 Q HN 0.378 nan 8.270 nan 0.000 0.426 108 S N -0.196 115.477 115.700 -0.046 0.000 2.368 108 S HA -0.131 4.342 4.470 0.004 0.000 0.224 108 S C 1.625 176.294 174.600 0.114 0.000 1.029 108 S CA 0.702 58.948 58.200 0.076 0.000 0.988 108 S CB -0.245 63.108 63.200 0.254 0.000 0.838 108 S HN 0.420 nan 8.310 nan 0.000 0.462 109 F N 2.187 121.960 119.950 -0.294 0.000 2.146 109 F HA 0.026 4.556 4.527 0.005 0.000 0.298 109 F C 2.314 178.014 175.800 -0.166 0.000 1.096 109 F CA 2.004 59.804 58.000 -0.333 0.000 1.275 109 F CB -0.401 37.986 39.000 -1.021 0.000 1.008 109 F HN 0.315 nan 8.300 nan 0.000 0.480 110 E N -0.063 120.108 120.200 -0.049 0.000 2.110 110 E HA -0.283 4.070 4.350 0.004 0.000 0.193 110 E C 1.865 178.391 176.600 -0.124 0.000 0.988 110 E CA 1.465 57.816 56.400 -0.083 0.000 0.804 110 E CB -0.312 29.366 29.700 -0.036 0.000 0.745 110 E HN 0.550 nan 8.360 nan 0.000 0.458 111 D N -0.332 120.016 120.400 -0.086 0.000 2.116 111 D HA -0.213 4.429 4.640 0.004 0.000 0.193 111 D C 1.861 178.094 176.300 -0.112 0.000 0.998 111 D CA 1.879 55.834 54.000 -0.075 0.000 0.836 111 D CB -0.242 40.535 40.800 -0.037 0.000 0.951 111 D HN 0.265 nan 8.370 nan 0.000 0.449 112 C N -0.649 118.567 119.300 -0.139 0.000 2.413 112 C HA -0.085 4.377 4.460 0.004 0.000 0.276 112 C C 2.921 177.756 174.990 -0.259 0.000 1.236 112 C CA 0.577 59.487 59.018 -0.180 0.000 1.735 112 C CB -0.976 26.656 27.740 -0.179 0.000 2.031 112 C HN 0.293 nan 8.230 nan 0.000 0.474 113 V N 1.174 120.873 119.914 -0.359 0.000 2.407 113 V HA -0.196 3.927 4.120 0.004 0.000 0.248 113 V C 2.063 178.015 176.094 -0.236 0.000 1.055 113 V CA 2.168 64.265 62.300 -0.339 0.000 1.049 113 V CB -0.711 30.890 31.823 -0.371 0.000 0.662 113 V HN 0.497 nan 8.190 nan 0.000 0.455 114 D N -0.002 120.285 120.400 -0.189 0.000 2.221 114 D HA -0.132 4.510 4.640 0.004 0.000 0.204 114 D C 2.197 178.415 176.300 -0.137 0.000 0.982 114 D CA 1.065 54.978 54.000 -0.145 0.000 0.857 114 D CB -0.188 40.546 40.800 -0.109 0.000 0.934 114 D HN 0.401 nan 8.370 nan 0.000 0.475 115 R N -0.190 120.221 120.500 -0.149 0.000 2.334 115 R HA 0.203 4.546 4.340 0.004 0.000 0.220 115 R C 0.394 176.584 176.300 -0.183 0.000 0.917 115 R CA -0.255 55.763 56.100 -0.137 0.000 1.073 115 R CB 0.310 30.546 30.300 -0.106 0.000 1.056 115 R HN 0.131 nan 8.270 nan 0.000 0.506 116 L N 1.774 122.858 121.223 -0.231 0.000 2.490 116 L HA 0.001 4.344 4.340 0.004 0.000 0.274 116 L C 0.299 177.044 176.870 -0.208 0.000 1.201 116 L CA -0.001 54.659 54.840 -0.301 0.000 0.869 116 L CB 0.669 42.563 42.059 -0.276 0.000 1.123 116 L HN -0.161 nan 8.230 nan 0.000 0.484 117 V N 3.855 123.645 119.914 -0.207 0.000 2.637 117 V HA 0.036 4.159 4.120 0.004 0.000 0.296 117 V C 0.235 176.272 176.094 -0.095 0.000 1.046 117 V CA -0.181 62.045 62.300 -0.123 0.000 1.066 117 V CB 0.923 32.693 31.823 -0.089 0.000 0.968 117 V HN 0.711 nan 8.190 nan 0.000 0.483 118 E N 4.095 124.253 120.200 -0.069 0.000 2.176 118 E HA 0.457 4.810 4.350 0.004 0.000 0.267 118 E C 0.188 176.774 176.600 -0.023 0.000 0.893 118 E CA -0.529 55.843 56.400 -0.048 0.000 0.761 118 E CB 2.339 32.008 29.700 -0.052 0.000 1.133 118 E HN 0.631 nan 8.360 nan 0.000 0.409 119 K N 1.484 121.883 120.400 -0.002 0.000 2.757 119 K HA 0.100 4.422 4.320 0.004 0.000 0.201 119 K C 0.481 177.108 176.600 0.045 0.000 1.495 119 K CA 0.181 56.477 56.287 0.016 0.000 1.090 119 K CB 0.425 32.934 32.500 0.015 0.000 1.796 119 K HN 0.466 nan 8.250 nan 0.000 0.523 120 S N 0.228 115.968 115.700 0.067 0.000 2.584 120 S HA 0.033 4.506 4.470 0.004 0.000 0.270 120 S C 0.985 175.678 174.600 0.155 0.000 1.346 120 S CA -0.527 57.746 58.200 0.121 0.000 1.018 120 S CB 0.515 63.807 63.200 0.153 0.000 0.899 120 S HN 0.280 nan 8.310 nan 0.000 0.542 121 F N 1.821 121.799 119.950 0.047 0.000 2.095 121 F HA -0.073 4.456 4.527 0.004 0.000 0.298 121 F C 1.749 177.644 175.800 0.159 0.000 1.104 121 F CA 1.434 59.459 58.000 0.041 0.000 1.232 121 F CB -0.697 38.299 39.000 -0.006 0.000 0.987 121 F HN 0.729 nan 8.300 nan 0.000 0.475 122 F N 1.271 121.223 119.950 0.003 0.000 2.126 122 F HA -0.178 4.352 4.527 0.004 0.000 0.299 122 F C 2.807 178.657 175.800 0.083 0.000 1.096 122 F CA 1.720 59.720 58.000 -0.001 0.000 1.255 122 F CB -1.156 37.884 39.000 0.067 0.000 0.997 122 F HN 0.123 nan 8.300 nan 0.000 0.479 123 S N -0.059 115.566 115.700 -0.124 0.000 2.382 123 S HA -0.235 4.237 4.470 0.004 0.000 0.228 123 S C 1.957 176.475 174.600 -0.135 0.000 1.027 123 S CA 1.357 59.452 58.200 -0.176 0.000 0.991 123 S CB -0.695 62.473 63.200 -0.053 0.000 0.823 123 S HN 0.550 nan 8.310 nan 0.000 0.469 124 K N 0.172 120.496 120.400 -0.128 0.000 2.025 124 K HA 0.053 4.375 4.320 0.004 0.000 0.207 124 K C 1.890 178.396 176.600 -0.157 0.000 1.049 124 K CA 1.397 57.609 56.287 -0.126 0.000 0.933 124 K CB -0.429 32.017 32.500 -0.091 0.000 0.714 124 K HN 0.414 nan 8.250 nan 0.000 0.438 125 F N 1.193 120.921 119.950 -0.370 0.000 2.146 125 F HA -0.173 4.357 4.527 0.004 0.000 0.298 125 F C 2.008 177.701 175.800 -0.178 0.000 1.096 125 F CA 1.025 58.855 58.000 -0.283 0.000 1.275 125 F CB -0.311 38.501 39.000 -0.314 0.000 1.008 125 F HN -0.052 nan 8.300 nan 0.000 0.480 126 F N 1.532 121.233 119.950 -0.415 0.000 2.095 126 F HA -0.219 4.310 4.527 0.004 0.000 0.298 126 F C 2.550 178.137 175.800 -0.356 0.000 1.104 126 F CA 2.408 60.148 58.000 -0.434 0.000 1.232 126 F CB -0.766 37.809 39.000 -0.709 0.000 0.987 126 F HN -0.016 nan 8.300 nan 0.000 0.475 127 K N 0.363 120.572 120.400 -0.318 0.000 2.063 127 K HA -0.192 4.131 4.320 0.004 0.000 0.208 127 K C 2.150 178.497 176.600 -0.421 0.000 1.048 127 K CA 1.984 58.057 56.287 -0.356 0.000 0.928 127 K CB -0.407 31.972 32.500 -0.200 0.000 0.713 127 K HN 0.430 nan 8.250 nan 0.000 0.442 128 L N 1.069 122.041 121.223 -0.419 0.000 2.093 128 L HA -0.152 4.190 4.340 0.004 0.000 0.208 128 L C 2.793 179.332 176.870 -0.552 0.000 1.085 128 L CA 1.038 55.626 54.840 -0.421 0.000 0.755 128 L CB -0.468 41.377 42.059 -0.358 0.000 0.904 128 L HN 0.229 nan 8.230 nan 0.000 0.435 129 K N 0.534 120.482 120.400 -0.753 0.000 2.032 129 K HA -0.158 4.165 4.320 0.004 0.000 0.209 129 K C 1.938 178.178 176.600 -0.599 0.000 1.048 129 K CA 1.730 57.572 56.287 -0.743 0.000 0.927 129 K CB -0.234 31.755 32.500 -0.852 0.000 0.712 129 K HN 0.152 nan 8.250 nan 0.000 0.441 130 V N 1.915 121.437 119.914 -0.653 0.000 2.358 130 V HA -0.192 3.930 4.120 0.004 0.000 0.246 130 V C 2.451 178.366 176.094 -0.298 0.000 1.047 130 V CA 1.715 63.726 62.300 -0.482 0.000 1.035 130 V CB -0.381 31.081 31.823 -0.602 0.000 0.658 130 V HN 0.343 nan 8.190 nan 0.000 0.452 131 K N 0.800 121.004 120.400 -0.327 0.000 2.103 131 K HA -0.192 4.131 4.320 0.004 0.000 0.207 131 K C 2.448 178.887 176.600 -0.267 0.000 1.048 131 K CA 1.842 57.985 56.287 -0.241 0.000 0.930 131 K CB -0.356 32.000 32.500 -0.239 0.000 0.716 131 K HN 0.650 nan 8.250 nan 0.000 0.444 132 S N 1.222 116.671 115.700 -0.418 0.000 2.383 132 S HA -0.156 4.317 4.470 0.004 0.000 0.227 132 S C 1.499 175.855 174.600 -0.406 0.000 1.026 132 S CA 1.364 59.174 58.200 -0.651 0.000 0.981 132 S CB -0.206 62.329 63.200 -1.109 0.000 0.818 132 S HN 0.147 nan 8.310 nan 0.000 0.472 133 D N 1.993 122.210 120.400 -0.304 0.000 2.097 133 D HA 0.007 4.649 4.640 0.004 0.000 0.195 133 D C 1.955 178.146 176.300 -0.181 0.000 0.989 133 D CA 1.254 55.118 54.000 -0.227 0.000 0.827 133 D CB -0.505 40.185 40.800 -0.184 0.000 0.966 133 D HN 0.462 nan 8.370 nan 0.000 0.456 134 I N 1.262 121.811 120.570 -0.035 0.000 2.163 134 I HA -0.305 3.867 4.170 0.004 0.000 0.243 134 I C 2.535 178.696 176.117 0.074 0.000 1.085 134 I CA 1.450 62.816 61.300 0.108 0.000 1.347 134 I CB -0.376 37.683 38.000 0.098 0.000 1.044 134 I HN 0.021 nan 8.210 nan 0.000 0.408 135 S N 0.877 116.579 115.700 0.002 0.000 2.400 135 S HA -0.213 4.259 4.470 0.004 0.000 0.232 135 S C 2.103 176.757 174.600 0.090 0.000 1.025 135 S CA 1.041 59.269 58.200 0.046 0.000 0.993 135 S CB -0.401 62.813 63.200 0.024 0.000 0.808 135 S HN 0.370 nan 8.310 nan 0.000 0.478 136 R N -0.439 120.088 120.500 0.044 0.000 2.075 136 R HA 0.066 4.409 4.340 0.004 0.000 0.232 136 R C 2.143 178.430 176.300 -0.022 0.000 1.126 136 R CA 1.723 57.820 56.100 -0.005 0.000 0.963 136 R CB -0.531 29.703 30.300 -0.110 0.000 0.858 136 R HN 0.508 nan 8.270 nan 0.000 0.435 137 Y N 0.771 121.132 120.300 0.101 0.000 2.181 137 Y HA -0.159 4.393 4.550 0.004 0.000 0.288 137 Y C 2.029 178.077 175.900 0.247 0.000 1.146 137 Y CA 1.122 59.333 58.100 0.185 0.000 1.164 137 Y CB -0.271 38.301 38.460 0.187 0.000 0.982 137 Y HN -0.061 nan 8.280 nan 0.000 0.515 138 K N -0.446 120.132 120.400 0.297 0.000 2.147 138 K HA -0.170 4.153 4.320 0.004 0.000 0.205 138 K C 1.981 178.668 176.600 0.146 0.000 1.049 138 K CA 1.120 57.531 56.287 0.206 0.000 0.936 138 K CB -0.474 32.096 32.500 0.116 0.000 0.722 138 K HN 0.148 nan 8.250 nan 0.000 0.446 139 L N 1.966 123.251 121.223 0.103 0.000 1.970 139 L HA -0.223 4.119 4.340 0.004 0.000 0.212 139 L C 2.270 179.133 176.870 -0.012 0.000 1.071 139 L CA 1.908 56.776 54.840 0.046 0.000 0.751 139 L CB -0.597 41.486 42.059 0.041 0.000 0.889 139 L HN 0.209 nan 8.230 nan 0.000 0.432 140 E N -1.270 118.888 120.200 -0.070 0.000 2.118 140 E HA -0.271 4.082 4.350 0.004 0.000 0.195 140 E C 1.475 177.860 176.600 -0.359 0.000 0.992 140 E CA 1.554 57.793 56.400 -0.269 0.000 0.804 140 E CB -0.211 29.230 29.700 -0.431 0.000 0.741 140 E HN 0.539 nan 8.360 nan 0.000 0.458 141 F N -0.456 119.497 119.950 0.005 0.000 2.660 141 F HA 0.326 4.855 4.527 0.004 0.000 0.302 141 F C 1.285 177.063 175.800 -0.036 0.000 1.103 141 F CA 0.513 58.492 58.000 -0.036 0.000 1.340 141 F CB 0.984 39.934 39.000 -0.083 0.000 1.048 141 F HN 0.164 nan 8.300 nan 0.000 0.551 142 G N 0.618 109.474 108.800 0.093 0.000 2.176 142 G HA2 -0.291 3.672 3.960 0.004 0.000 0.252 142 G HA3 -0.291 3.672 3.960 0.004 0.000 0.252 142 G C 0.760 175.696 174.900 0.060 0.000 1.024 142 G CA 0.427 45.564 45.100 0.061 0.000 0.755 142 G HN 0.469 nan 8.290 nan 0.000 0.507 143 L N -0.811 120.457 121.223 0.074 0.000 2.638 143 L HA 0.349 4.692 4.340 0.004 0.000 0.232 143 L C 1.467 178.363 176.870 0.043 0.000 1.099 143 L CA 0.626 55.498 54.840 0.053 0.000 0.883 143 L CB 0.393 42.485 42.059 0.055 0.000 1.136 143 L HN 0.735 nan 8.230 nan 0.000 0.492 144 C N -2.789 116.540 119.300 0.048 0.000 3.288 144 C HA 0.691 5.154 4.460 0.004 0.000 0.318 144 C C 0.380 175.393 174.990 0.039 0.000 1.356 144 C CA -1.011 58.030 59.018 0.039 0.000 1.359 144 C CB 1.155 28.919 27.740 0.041 0.000 1.688 144 C HN 0.225 nan 8.230 nan 0.000 0.467 145 S N 1.054 116.775 115.700 0.034 0.000 2.632 145 S HA 0.449 4.922 4.470 0.004 0.000 0.267 145 S C 0.691 175.323 174.600 0.054 0.000 1.276 145 S CA -0.268 57.953 58.200 0.034 0.000 0.998 145 S CB 0.943 64.159 63.200 0.026 0.000 0.953 145 S HN 1.471 nan 8.310 nan 0.000 0.547 146 L N 1.181 122.437 121.223 0.056 0.000 2.046 146 L HA -0.031 4.312 4.340 0.004 0.000 0.208 146 L C 2.861 179.802 176.870 0.119 0.000 1.077 146 L CA 2.461 57.362 54.840 0.100 0.000 0.747 146 L CB -1.260 40.833 42.059 0.057 0.000 0.896 146 L HN 0.993 nan 8.230 nan 0.000 0.432 147 E N -0.608 119.631 120.200 0.064 0.000 2.058 147 E HA -0.260 4.093 4.350 0.004 0.000 0.194 147 E C 1.895 178.508 176.600 0.022 0.000 0.997 147 E CA 1.743 58.167 56.400 0.040 0.000 0.801 147 E CB -0.577 29.137 29.700 0.024 0.000 0.746 147 E HN 0.694 nan 8.360 nan 0.000 0.450 148 D N -0.350 120.065 120.400 0.024 0.000 2.144 148 D HA -0.050 4.592 4.640 0.004 0.000 0.200 148 D C 2.136 178.441 176.300 0.008 0.000 0.978 148 D CA 1.509 55.515 54.000 0.010 0.000 0.833 148 D CB -0.675 40.131 40.800 0.011 0.000 0.961 148 D HN 0.348 nan 8.370 nan 0.000 0.470 149 S N -0.008 115.720 115.700 0.046 0.000 2.356 149 S HA -0.169 4.304 4.470 0.004 0.000 0.223 149 S C 1.805 176.380 174.600 -0.040 0.000 1.032 149 S CA 1.283 59.530 58.200 0.077 0.000 1.005 149 S CB -0.011 63.306 63.200 0.195 0.000 0.867 149 S HN 0.136 nan 8.310 nan 0.000 0.449 150 K N 0.911 121.198 120.400 -0.188 0.000 2.057 150 K HA -0.132 4.191 4.320 0.004 0.000 0.207 150 K C 2.379 178.841 176.600 -0.231 0.000 1.049 150 K CA 1.565 57.548 56.287 -0.507 0.000 0.931 150 K CB -0.344 32.035 32.500 -0.203 0.000 0.714 150 K HN 0.252 nan 8.250 nan 0.000 0.440 151 K N 1.016 121.355 120.400 -0.101 0.000 2.063 151 K HA -0.101 4.221 4.320 0.004 0.000 0.208 151 K C 2.003 178.566 176.600 -0.060 0.000 1.048 151 K CA 1.580 57.833 56.287 -0.057 0.000 0.928 151 K CB -0.565 31.915 32.500 -0.033 0.000 0.713 151 K HN 0.400 nan 8.250 nan 0.000 0.442 152 I N -0.328 120.195 120.570 -0.080 0.000 2.315 152 I HA -0.146 4.027 4.170 0.004 0.000 0.248 152 I C 2.478 178.489 176.117 -0.177 0.000 1.117 152 I CA 1.808 63.028 61.300 -0.133 0.000 1.404 152 I CB -0.497 37.397 38.000 -0.177 0.000 1.071 152 I HN 0.377 nan 8.210 nan 0.000 0.419 153 H N 0.712 119.650 119.070 -0.220 0.000 2.353 153 H HA -0.142 4.417 4.556 0.004 0.000 0.300 153 H C 2.327 177.606 175.328 -0.081 0.000 1.090 153 H CA 1.389 57.315 56.048 -0.203 0.000 1.327 153 H CB -0.102 29.430 29.762 -0.382 0.000 1.383 153 H HN 0.338 nan 8.280 nan 0.000 0.508 154 Q N 0.191 120.008 119.800 0.028 0.000 2.084 154 Q HA -0.166 4.176 4.340 0.004 0.000 0.202 154 Q C 1.539 177.614 176.000 0.124 0.000 0.978 154 Q CA 1.426 57.281 55.803 0.086 0.000 0.844 154 Q CB 0.039 28.797 28.738 0.033 0.000 0.898 154 Q HN 0.525 nan 8.270 nan 0.000 0.426 155 D N 0.520 120.950 120.400 0.049 0.000 2.123 155 D HA -0.152 4.491 4.640 0.004 0.000 0.196 155 D C 1.759 178.101 176.300 0.069 0.000 0.992 155 D CA 1.456 55.481 54.000 0.042 0.000 0.833 155 D CB -0.217 40.574 40.800 -0.015 0.000 0.954 155 D HN 0.283 nan 8.370 nan 0.000 0.455 156 A N 0.012 122.854 122.820 0.037 0.000 1.898 156 A HA -0.142 4.181 4.320 0.004 0.000 0.216 156 A C 2.100 179.882 177.584 0.330 0.000 1.181 156 A CA 0.849 52.925 52.037 0.064 0.000 0.620 156 A CB -0.911 17.989 19.000 -0.166 0.000 0.819 156 A HN 0.227 nan 8.150 nan 0.000 0.442 157 F N 1.217 121.268 119.950 0.168 0.000 2.146 157 F HA -0.110 4.419 4.527 0.004 0.000 0.298 157 F C 2.533 178.438 175.800 0.176 0.000 1.096 157 F CA 2.077 60.198 58.000 0.201 0.000 1.275 157 F CB -0.614 38.471 39.000 0.141 0.000 1.008 157 F HN 0.198 nan 8.300 nan 0.000 0.480 158 T N 1.080 115.743 114.554 0.182 0.000 2.684 158 T HA -0.228 4.125 4.350 0.004 0.000 0.267 158 T C 1.913 176.671 174.700 0.096 0.000 1.036 158 T CA 1.671 63.826 62.100 0.091 0.000 1.148 158 T CB -0.639 68.297 68.868 0.113 0.000 0.863 158 T HN 0.229 nan 8.240 nan 0.000 0.436 159 L N 1.169 122.505 121.223 0.188 0.000 2.017 159 L HA 0.007 4.349 4.340 0.004 0.000 0.208 159 L C 2.207 179.312 176.870 0.392 0.000 1.073 159 L CA 1.460 56.489 54.840 0.315 0.000 0.745 159 L CB -0.838 41.399 42.059 0.298 0.000 0.894 159 L HN 0.225 nan 8.230 nan 0.000 0.432 160 L N -0.657 120.723 121.223 0.262 0.000 1.990 160 L HA -0.271 4.071 4.340 0.004 0.000 0.213 160 L C 2.401 179.283 176.870 0.021 0.000 1.072 160 L CA 2.347 57.262 54.840 0.125 0.000 0.755 160 L CB -1.085 40.948 42.059 -0.042 0.000 0.889 160 L HN 0.394 nan 8.230 nan 0.000 0.432 161 C N -0.286 118.930 119.300 -0.140 0.000 2.446 161 C HA -0.025 4.438 4.460 0.004 0.000 0.279 161 C C 2.452 177.369 174.990 -0.122 0.000 1.366 161 C CA 0.553 59.458 59.018 -0.188 0.000 1.763 161 C CB -1.040 26.514 27.740 -0.310 0.000 1.929 161 C HN 0.590 nan 8.230 nan 0.000 0.509 162 E N -0.413 119.733 120.200 -0.091 0.000 2.418 162 E HA -0.070 4.282 4.350 0.004 0.000 0.197 162 E C 0.240 176.489 176.600 -0.584 0.000 1.026 162 E CA 0.687 56.918 56.400 -0.282 0.000 0.862 162 E CB 0.023 29.558 29.700 -0.276 0.000 0.799 162 E HN 0.755 nan 8.360 nan 0.000 0.518 163 H N -0.477 118.547 119.070 -0.077 0.000 2.535 163 H HA 0.125 4.683 4.556 0.004 0.000 0.232 163 H C -1.906 173.274 175.328 -0.247 0.000 1.405 163 H CA -1.432 54.479 56.048 -0.228 0.000 1.224 163 H CB 0.741 30.209 29.762 -0.490 0.000 1.763 163 H HN 0.123 nan 8.280 nan 0.000 0.529 164 P HA -0.169 nan 4.420 nan 0.000 0.219 164 P C 1.177 178.394 177.300 -0.139 0.000 1.146 164 P CA 1.150 64.182 63.100 -0.113 0.000 0.808 164 P CB 0.335 31.974 31.700 -0.102 0.000 0.779 165 D N 0.648 120.959 120.400 -0.148 0.000 2.309 165 D HA -0.162 4.481 4.640 0.004 0.000 0.212 165 D C 1.118 177.298 176.300 -0.199 0.000 0.968 165 D CA 1.008 54.916 54.000 -0.152 0.000 0.882 165 D CB -0.499 40.225 40.800 -0.127 0.000 0.918 165 D HN 0.281 nan 8.370 nan 0.000 0.503 166 K N -0.185 120.046 120.400 -0.282 0.000 2.387 166 K HA 0.279 4.601 4.320 0.004 0.000 0.203 166 K C 1.795 178.290 176.600 -0.175 0.000 1.030 166 K CA -0.339 55.752 56.287 -0.327 0.000 1.099 166 K CB 0.753 32.791 32.500 -0.770 0.000 0.863 166 K HN 0.038 nan 8.250 nan 0.000 0.529 167 I N 2.095 122.555 120.570 -0.183 0.000 2.248 167 I HA -0.337 3.836 4.170 0.004 0.000 0.248 167 I C 1.457 177.338 176.117 -0.393 0.000 1.107 167 I CA 1.738 62.925 61.300 -0.189 0.000 1.373 167 I CB 0.209 38.078 38.000 -0.219 0.000 1.055 167 I HN 0.275 nan 8.210 nan 0.000 0.418 168 E N -0.026 119.853 120.200 -0.534 0.000 2.409 168 E HA -0.227 4.125 4.350 0.004 0.000 0.198 168 E C 1.749 178.221 176.600 -0.214 0.000 1.024 168 E CA 0.522 56.546 56.400 -0.627 0.000 0.861 168 E CB 0.007 29.443 29.700 -0.440 0.000 0.788 168 E HN 0.677 nan 8.360 nan 0.000 0.521 169 Q N -0.004 119.746 119.800 -0.084 0.000 2.451 169 Q HA 0.080 4.422 4.340 0.004 0.000 0.206 169 Q C 0.214 176.196 176.000 -0.030 0.000 0.947 169 Q CA 0.349 56.159 55.803 0.011 0.000 0.937 169 Q CB 0.301 29.151 28.738 0.187 0.000 1.025 169 Q HN 0.232 nan 8.270 nan 0.000 0.511 170 L N 1.080 122.300 121.223 -0.005 0.000 2.334 170 L HA 0.476 4.818 4.340 0.004 0.000 0.276 170 L C -2.413 174.446 176.870 -0.017 0.000 1.014 170 L CA -2.635 52.195 54.840 -0.017 0.000 0.815 170 L CB 1.075 43.081 42.059 -0.088 0.000 1.268 170 L HN -0.259 nan 8.230 nan 0.000 0.428 171 P HA 0.019 nan 4.420 nan 0.000 0.271 171 P C 0.423 177.709 177.300 -0.024 0.000 1.220 171 P CA -0.362 62.596 63.100 -0.236 0.000 0.768 171 P CB 0.844 32.130 31.700 -0.690 0.000 0.848 172 L N 4.481 125.652 121.223 -0.087 0.000 2.131 172 L HA -0.064 4.279 4.340 0.004 0.000 0.210 172 L C 2.105 179.010 176.870 0.058 0.000 1.092 172 L CA 2.422 57.196 54.840 -0.111 0.000 0.759 172 L CB -1.394 40.397 42.059 -0.446 0.000 0.903 172 L HN 0.497 nan 8.230 nan 0.000 0.435 173 G N -1.213 107.642 108.800 0.092 0.000 2.432 173 G HA2 -0.269 3.694 3.960 0.004 0.000 0.219 173 G HA3 -0.269 3.694 3.960 0.004 0.000 0.219 173 G C 1.344 176.498 174.900 0.424 0.000 1.135 173 G CA 0.709 45.938 45.100 0.214 0.000 0.767 173 G HN 0.384 nan 8.290 nan 0.000 0.550 174 F N 1.002 121.084 119.950 0.221 0.000 2.171 174 F HA 0.086 4.615 4.527 0.004 0.000 0.300 174 F C 2.622 178.641 175.800 0.364 0.000 1.090 174 F CA -0.040 58.163 58.000 0.339 0.000 1.293 174 F CB -0.615 38.714 39.000 0.549 0.000 1.013 174 F HN 0.099 nan 8.300 nan 0.000 0.486 175 I N -0.502 120.358 120.570 0.484 0.000 2.202 175 I HA -0.303 3.869 4.170 0.004 0.000 0.242 175 I C 2.330 178.654 176.117 0.345 0.000 1.091 175 I CA 1.213 62.740 61.300 0.378 0.000 1.368 175 I CB -0.606 37.541 38.000 0.246 0.000 1.058 175 I HN 0.149 nan 8.210 nan 0.000 0.410 176 Q N 0.411 120.372 119.800 0.268 0.000 2.050 176 Q HA -0.220 4.123 4.340 0.004 0.000 0.202 176 Q C 2.129 178.276 176.000 0.245 0.000 0.980 176 Q CA 1.610 57.546 55.803 0.221 0.000 0.840 176 Q CB -0.379 28.446 28.738 0.145 0.000 0.898 176 Q HN 0.503 nan 8.270 nan 0.000 0.424 177 N N 0.748 119.590 118.700 0.237 0.000 2.104 177 N HA -0.184 4.558 4.740 0.004 0.000 0.190 177 N C 1.881 177.557 175.510 0.277 0.000 1.024 177 N CA 0.927 54.112 53.050 0.225 0.000 0.853 177 N CB 0.034 38.618 38.487 0.163 0.000 1.008 177 N HN 0.155 nan 8.380 nan 0.000 0.424 178 L N 1.424 122.824 121.223 0.295 0.000 2.056 178 L HA -0.010 4.333 4.340 0.004 0.000 0.207 178 L C 2.418 179.410 176.870 0.203 0.000 1.078 178 L CA 1.816 56.833 54.840 0.294 0.000 0.749 178 L CB -0.961 41.344 42.059 0.410 0.000 0.901 178 L HN 0.181 nan 8.230 nan 0.000 0.433 179 A N -1.192 121.769 122.820 0.236 0.000 1.858 179 A HA -0.304 4.018 4.320 0.004 0.000 0.216 179 A C 2.330 179.961 177.584 0.078 0.000 1.190 179 A CA 1.907 54.000 52.037 0.093 0.000 0.617 179 A CB -1.339 17.802 19.000 0.236 0.000 0.827 179 A HN 0.635 nan 8.150 nan 0.000 0.443 180 Y N 0.547 120.882 120.300 0.058 0.000 2.081 180 Y HA -0.253 4.300 4.550 0.005 0.000 0.280 180 Y C 2.095 178.006 175.900 0.018 0.000 1.163 180 Y CA 1.959 60.083 58.100 0.040 0.000 1.135 180 Y CB -0.160 38.331 38.460 0.053 0.000 0.970 180 Y HN 0.243 nan 8.280 nan 0.000 0.498 181 I N 0.214 120.856 120.570 0.120 0.000 2.179 181 I HA -0.315 3.858 4.170 0.004 0.000 0.242 181 I C 2.514 178.618 176.117 -0.022 0.000 1.088 181 I CA 1.524 62.835 61.300 0.019 0.000 1.357 181 I CB -1.328 36.767 38.000 0.159 0.000 1.051 181 I HN 0.388 nan 8.210 nan 0.000 0.409 182 L N 0.532 121.734 121.223 -0.035 0.000 2.083 182 L HA -0.214 4.129 4.340 0.004 0.000 0.209 182 L C 2.723 179.535 176.870 -0.096 0.000 1.083 182 L CA 1.714 56.508 54.840 -0.076 0.000 0.752 182 L CB -0.325 41.579 42.059 -0.258 0.000 0.899 182 L HN 0.357 nan 8.230 nan 0.000 0.433 183 S N -1.631 113.978 115.700 -0.152 0.000 2.406 183 S HA -0.044 4.428 4.470 0.004 0.000 0.224 183 S C 1.699 176.190 174.600 -0.181 0.000 1.030 183 S CA 0.316 58.433 58.200 -0.137 0.000 0.958 183 S CB -0.022 63.121 63.200 -0.095 0.000 0.811 183 S HN 0.338 nan 8.310 nan 0.000 0.489 184 E N 0.947 120.960 120.200 -0.312 0.000 2.276 184 E HA 0.189 4.542 4.350 0.004 0.000 0.193 184 E C 1.363 177.769 176.600 -0.323 0.000 0.983 184 E CA 0.511 56.686 56.400 -0.375 0.000 0.861 184 E CB 0.078 29.359 29.700 -0.698 0.000 0.817 184 E HN 0.445 nan 8.360 nan 0.000 0.485 185 K N -0.506 119.694 120.400 -0.332 0.000 2.399 185 K HA 0.135 4.458 4.320 0.004 0.000 0.196 185 K C 0.828 177.082 176.600 -0.577 0.000 1.103 185 K CA 0.271 56.292 56.287 -0.443 0.000 0.986 185 K CB 0.463 32.653 32.500 -0.517 0.000 0.952 185 K HN 0.122 nan 8.250 nan 0.000 0.541 186 Y N 0.427 120.602 120.300 -0.208 0.000 2.557 186 Y HA 0.253 4.805 4.550 0.004 0.000 0.247 186 Y C 0.906 176.727 175.900 -0.132 0.000 1.164 186 Y CA -0.076 57.921 58.100 -0.172 0.000 1.218 186 Y CB 0.866 39.205 38.460 -0.201 0.000 1.210 186 Y HN 0.195 nan 8.280 nan 0.000 0.529 187 G N 1.165 109.938 108.800 -0.044 0.000 2.323 187 G HA2 -0.276 3.687 3.960 0.004 0.000 0.292 187 G HA3 -0.276 3.687 3.960 0.004 0.000 0.292 187 G C 0.289 175.174 174.900 -0.025 0.000 1.040 187 G CA 0.352 45.425 45.100 -0.046 0.000 0.942 187 G HN 0.328 nan 8.290 nan 0.000 0.506 188 E N -0.729 119.451 120.200 -0.033 0.000 2.736 188 E HA 0.287 4.639 4.350 0.004 0.000 0.208 188 E C 2.032 178.608 176.600 -0.039 0.000 0.996 188 E CA 0.530 56.909 56.400 -0.035 0.000 1.104 188 E CB 0.042 29.707 29.700 -0.058 0.000 1.111 188 E HN 0.725 nan 8.360 nan 0.000 0.455 189 K N 1.200 121.579 120.400 -0.034 0.000 2.113 189 K HA -0.235 4.087 4.320 0.004 0.000 0.208 189 K C 2.247 178.875 176.600 0.047 0.000 1.047 189 K CA 2.178 58.458 56.287 -0.011 0.000 0.928 189 K CB -0.990 31.489 32.500 -0.035 0.000 0.716 189 K HN 0.271 nan 8.250 nan 0.000 0.446 190 K N 0.754 121.174 120.400 0.033 0.000 2.031 190 K HA -0.095 4.228 4.320 0.004 0.000 0.205 190 K C 2.221 178.898 176.600 0.129 0.000 1.049 190 K CA 1.683 58.012 56.287 0.070 0.000 0.939 190 K CB -0.717 31.802 32.500 0.032 0.000 0.717 190 K HN 0.727 nan 8.250 nan 0.000 0.438 191 Q N 0.170 120.022 119.800 0.087 0.000 2.050 191 Q HA -0.127 4.215 4.340 0.004 0.000 0.202 191 Q C 2.195 178.288 176.000 0.156 0.000 0.980 191 Q CA 1.957 57.825 55.803 0.108 0.000 0.840 191 Q CB -0.319 28.462 28.738 0.072 0.000 0.898 191 Q HN 0.367 nan 8.270 nan 0.000 0.424 192 V N 0.722 120.681 119.914 0.076 0.000 2.295 192 V HA -0.247 3.875 4.120 0.004 0.000 0.246 192 V C 2.078 178.301 176.094 0.216 0.000 1.049 192 V CA 2.001 64.338 62.300 0.062 0.000 1.024 192 V CB -0.787 30.947 31.823 -0.148 0.000 0.648 192 V HN 0.418 nan 8.190 nan 0.000 0.447 193 F N 1.436 121.428 119.950 0.070 0.000 2.134 193 F HA -0.099 4.431 4.527 0.004 0.000 0.299 193 F C 1.540 177.395 175.800 0.093 0.000 1.097 193 F CA 1.471 59.517 58.000 0.078 0.000 1.264 193 F CB -0.276 38.751 39.000 0.045 0.000 1.001 193 F HN 0.277 nan 8.300 nan 0.000 0.479 197 N N 0.905 119.481 118.700 -0.207 0.000 2.084 197 N HA -0.144 4.598 4.740 0.004 0.000 0.190 197 N C 1.418 176.866 175.510 -0.104 0.000 1.030 197 N CA 2.027 54.939 53.050 -0.230 0.000 0.849 197 N CB 0.267 38.587 38.487 -0.277 0.000 1.012 197 N HN 0.202 nan 8.380 nan 0.000 0.423 198 S N 1.143 116.805 115.700 -0.065 0.000 2.368 198 S HA -0.121 4.352 4.470 0.004 0.000 0.225 198 S C 1.891 176.463 174.600 -0.047 0.000 1.030 198 S CA 0.689 58.864 58.200 -0.041 0.000 0.999 198 S CB -0.390 62.795 63.200 -0.026 0.000 0.844 198 S HN 0.304 nan 8.310 nan 0.000 0.459 199 L N 2.244 123.437 121.223 -0.050 0.000 2.046 199 L HA 0.013 4.355 4.340 0.004 0.000 0.208 199 L C 2.251 179.099 176.870 -0.038 0.000 1.077 199 L CA 2.089 56.899 54.840 -0.050 0.000 0.747 199 L CB -1.480 40.547 42.059 -0.053 0.000 0.896 199 L HN 0.297 nan 8.230 nan 0.000 0.432 200 G N -0.481 108.296 108.800 -0.038 0.000 2.476 200 G HA2 -0.322 3.640 3.960 0.004 0.000 0.218 200 G HA3 -0.322 3.640 3.960 0.004 0.000 0.218 200 G C 1.680 176.564 174.900 -0.027 0.000 1.164 200 G CA 1.059 46.141 45.100 -0.029 0.000 0.768 200 G HN 0.459 nan 8.290 nan 0.000 0.560 201 K N -0.084 120.296 120.400 -0.033 0.000 2.097 201 K HA 0.034 4.357 4.320 0.004 0.000 0.206 201 K C 2.464 179.048 176.600 -0.027 0.000 1.049 201 K CA 0.978 57.249 56.287 -0.026 0.000 0.933 201 K CB -0.233 32.252 32.500 -0.025 0.000 0.717 201 K HN 0.362 nan 8.250 nan 0.000 0.442 202 I N 1.195 121.744 120.570 -0.035 0.000 2.315 202 I HA -0.260 3.912 4.170 0.004 0.000 0.248 202 I C 2.157 178.251 176.117 -0.038 0.000 1.117 202 I CA 1.099 62.374 61.300 -0.040 0.000 1.404 202 I CB -0.238 37.731 38.000 -0.053 0.000 1.071 202 I HN 0.123 nan 8.210 nan 0.000 0.419 203 L N 0.218 121.422 121.223 -0.032 0.000 2.109 203 L HA -0.151 4.192 4.340 0.004 0.000 0.207 203 L C 2.449 179.310 176.870 -0.016 0.000 1.086 203 L CA 1.254 56.079 54.840 -0.025 0.000 0.760 203 L CB -0.635 41.420 42.059 -0.006 0.000 0.910 203 L HN 0.247 nan 8.230 nan 0.000 0.437 204 E N 0.261 120.454 120.200 -0.012 0.000 2.097 204 E HA -0.289 4.064 4.350 0.004 0.000 0.196 204 E C 2.109 178.702 176.600 -0.013 0.000 1.000 204 E CA 1.344 57.739 56.400 -0.009 0.000 0.804 204 E CB -0.185 29.510 29.700 -0.008 0.000 0.740 204 E HN 0.236 nan 8.360 nan 0.000 0.454 205 L N 1.321 122.533 121.223 -0.018 0.000 2.027 205 L HA -0.214 4.129 4.340 0.004 0.000 0.206 205 L C 2.188 179.044 176.870 -0.024 0.000 1.074 205 L CA 1.760 56.588 54.840 -0.020 0.000 0.745 205 L CB -0.343 41.702 42.059 -0.024 0.000 0.898 205 L HN 0.072 nan 8.230 nan 0.000 0.433 206 Q N -0.572 119.210 119.800 -0.030 0.000 2.112 206 Q HA -0.249 4.094 4.340 0.004 0.000 0.206 206 Q C 2.244 178.228 176.000 -0.026 0.000 0.987 206 Q CA 2.360 58.142 55.803 -0.035 0.000 0.858 206 Q CB -0.321 28.389 28.738 -0.046 0.000 0.905 206 Q HN 0.581 nan 8.270 nan 0.000 0.420 207 I N 0.625 121.184 120.570 -0.018 0.000 2.179 207 I HA -0.299 3.873 4.170 0.004 0.000 0.242 207 I C 2.245 178.356 176.117 -0.010 0.000 1.088 207 I CA 1.244 62.537 61.300 -0.011 0.000 1.357 207 I CB -0.262 37.736 38.000 -0.003 0.000 1.051 207 I HN 0.114 nan 8.210 nan 0.000 0.409 208 K N 0.687 121.080 120.400 -0.010 0.000 2.074 208 K HA -0.212 4.110 4.320 0.004 0.000 0.209 208 K C 1.774 178.367 176.600 -0.012 0.000 1.048 208 K CA 1.618 57.899 56.287 -0.010 0.000 0.926 208 K CB -0.171 32.323 32.500 -0.010 0.000 0.713 208 K HN 0.453 nan 8.250 nan 0.000 0.444 209 E N 0.491 120.681 120.200 -0.015 0.000 2.478 209 E HA -0.084 4.268 4.350 0.004 0.000 0.194 209 E C 0.352 176.942 176.600 -0.018 0.000 1.045 209 E CA 0.048 56.438 56.400 -0.017 0.000 0.868 209 E CB 0.258 29.946 29.700 -0.021 0.000 0.885 209 E HN 0.108 nan 8.360 nan 0.000 0.505 210 Q N 1.190 120.980 119.800 -0.017 0.000 2.337 210 Q HA 0.097 4.439 4.340 0.004 0.000 0.255 210 Q C 0.676 176.668 176.000 -0.013 0.000 0.997 210 Q CA 0.417 56.209 55.803 -0.017 0.000 0.925 210 Q CB 1.032 29.759 28.738 -0.019 0.000 1.212 210 Q HN 0.164 nan 8.270 nan 0.000 0.436 211 E N 4.023 124.216 120.200 -0.013 0.000 2.072 211 E HA -0.163 4.189 4.350 0.004 0.000 0.191 211 E C 0.738 177.333 176.600 -0.008 0.000 0.985 211 E CA 1.405 57.799 56.400 -0.010 0.000 0.801 211 E CB -0.457 29.237 29.700 -0.010 0.000 0.750 211 E HN 0.799 nan 8.360 nan 0.000 0.452 215 R N 1.630 122.129 120.500 -0.001 0.000 2.081 215 R HA 0.013 4.356 4.340 0.004 0.000 0.235 215 R C 1.906 178.206 176.300 0.000 0.000 1.131 215 R CA 0.983 57.080 56.100 -0.004 0.000 0.960 215 R CB -0.260 30.032 30.300 -0.013 0.000 0.856 215 R HN 0.289 nan 8.270 nan 0.000 0.436 216 K N 0.385 120.785 120.400 -0.000 0.000 2.044 216 K HA -0.141 4.182 4.320 0.004 0.000 0.210 216 K C 2.138 178.746 176.600 0.014 0.000 1.049 216 K CA 1.784 58.073 56.287 0.004 0.000 0.927 216 K CB -0.236 32.265 32.500 0.002 0.000 0.713 216 K HN 0.153 nan 8.250 nan 0.000 0.443 217 A N 1.343 124.171 122.820 0.014 0.000 1.933 217 A HA -0.230 4.093 4.320 0.004 0.000 0.218 217 A C 2.068 179.673 177.584 0.036 0.000 1.175 217 A CA 1.386 53.435 52.037 0.020 0.000 0.628 217 A CB -0.445 18.563 19.000 0.014 0.000 0.814 217 A HN 0.329 nan 8.150 nan 0.000 0.444 218 Q N -0.467 119.357 119.800 0.039 0.000 2.061 218 Q HA -0.144 4.199 4.340 0.004 0.000 0.204 218 Q C 2.002 178.077 176.000 0.125 0.000 0.984 218 Q CA 1.777 57.622 55.803 0.070 0.000 0.846 218 Q CB -0.372 28.394 28.738 0.047 0.000 0.902 218 Q HN 0.762 nan 8.270 nan 0.000 0.421 219 I N 0.177 120.792 120.570 0.074 0.000 2.286 219 I HA -0.246 3.926 4.170 0.004 0.000 0.248 219 I C 2.147 178.334 176.117 0.117 0.000 1.115 219 I CA 1.087 62.432 61.300 0.076 0.000 1.392 219 I CB -0.419 37.585 38.000 0.006 0.000 1.065 219 I HN 0.171 nan 8.210 nan 0.000 0.418 220 T N 0.618 115.216 114.554 0.074 0.000 2.803 220 T HA -0.139 4.214 4.350 0.004 0.000 0.269 220 T C 2.026 176.767 174.700 0.067 0.000 1.052 220 T CA 1.235 63.371 62.100 0.060 0.000 1.136 220 T CB -0.300 68.588 68.868 0.034 0.000 0.864 220 T HN 0.139 nan 8.240 nan 0.000 0.467 221 V N 0.094 120.055 119.914 0.078 0.000 2.332 221 V HA -0.196 3.927 4.120 0.004 0.000 0.248 221 V C 2.002 178.077 176.094 -0.032 0.000 1.055 221 V CA 1.607 63.912 62.300 0.010 0.000 1.038 221 V CB -0.735 31.076 31.823 -0.020 0.000 0.651 221 V HN 0.542 nan 8.190 nan 0.000 0.450 222 Y N -0.866 119.431 120.300 -0.006 0.000 2.220 222 Y HA -0.150 4.403 4.550 0.005 0.000 0.291 222 Y C 2.220 178.121 175.900 0.002 0.000 1.129 222 Y CA 1.501 59.599 58.100 -0.003 0.000 1.161 222 Y CB -0.342 38.111 38.460 -0.012 0.000 0.997 222 Y HN 0.189 nan 8.280 nan 0.000 0.522 223 L N 0.399 121.712 121.223 0.150 0.000 2.012 223 L HA -0.258 4.085 4.340 0.004 0.000 0.210 223 L C 2.340 179.239 176.870 0.049 0.000 1.073 223 L CA 1.995 56.882 54.840 0.078 0.000 0.748 223 L CB -0.919 41.172 42.059 0.052 0.000 0.891 223 L HN 0.204 nan 8.230 nan 0.000 0.431 224 Q N -0.338 119.483 119.800 0.036 0.000 2.084 224 Q HA -0.081 4.261 4.340 0.004 0.000 0.202 224 Q C 2.124 178.134 176.000 0.015 0.000 0.978 224 Q CA 2.017 57.832 55.803 0.020 0.000 0.844 224 Q CB -0.939 27.805 28.738 0.010 0.000 0.898 224 Q HN 0.556 nan 8.270 nan 0.000 0.426 225 G N 0.046 108.844 108.800 -0.004 0.000 2.422 225 G HA2 -0.228 3.734 3.960 0.004 0.000 0.218 225 G HA3 -0.228 3.734 3.960 0.004 0.000 0.218 225 G C 1.261 176.180 174.900 0.031 0.000 1.146 225 G CA 0.912 46.001 45.100 -0.017 0.000 0.769 225 G HN 0.386 nan 8.290 nan 0.000 0.547 226 I N 1.516 122.118 120.570 0.053 0.000 2.546 226 I HA 0.164 4.337 4.170 0.004 0.000 0.255 226 I C 2.295 178.447 176.117 0.060 0.000 1.163 226 I CA 0.869 62.215 61.300 0.075 0.000 1.457 226 I CB -0.420 37.627 38.000 0.079 0.000 1.092 226 I HN 0.242 nan 8.210 nan 0.000 0.434 227 K N 0.000 120.426 120.400 0.043 0.000 2.780 227 K HA 0.000 4.323 4.320 0.004 0.000 0.191 227 K CA 0.000 56.312 56.287 0.042 0.000 0.838 227 K CB 0.000 32.520 32.500 0.033 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543