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 2o58_1_X DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.941 3.960 -0.032 0.000 0.244 1 G C 0.000 174.856 174.900 -0.073 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 L N 1.322 122.449 121.223 -0.160 0.000 2.357 2 L HA 0.597 4.917 4.340 -0.032 0.000 0.273 2 L C 1.447 178.211 176.870 -0.176 0.000 1.080 2 L CA -0.307 54.289 54.840 -0.408 0.000 0.803 2 L CB 1.564 42.880 42.059 -1.239 0.000 1.174 2 L HN 0.820 nan 8.230 nan 0.000 0.443 3 S N -0.053 115.566 115.700 -0.135 0.000 2.596 3 S HA 0.094 4.544 4.470 -0.032 0.000 0.260 3 S C 0.690 175.353 174.600 0.105 0.000 1.336 3 S CA -0.520 57.681 58.200 0.003 0.000 0.993 3 S CB 0.523 63.714 63.200 -0.015 0.000 0.923 3 S HN 0.623 nan 8.310 nan 0.000 0.567 4 D N 1.712 122.205 120.400 0.156 0.000 2.104 4 D HA -0.063 4.557 4.640 -0.032 0.000 0.194 4 D C 2.147 178.537 176.300 0.150 0.000 0.994 4 D CA 1.743 55.862 54.000 0.198 0.000 0.830 4 D CB -1.116 39.759 40.800 0.125 0.000 0.959 4 D HN 0.784 nan 8.370 nan 0.000 0.452 5 G N 1.041 109.887 108.800 0.077 0.000 2.476 5 G HA2 -0.298 3.643 3.960 -0.032 0.000 0.218 5 G HA3 -0.298 3.643 3.960 -0.032 0.000 0.218 5 G C 1.552 176.470 174.900 0.031 0.000 1.164 5 G CA 0.830 45.959 45.100 0.048 0.000 0.768 5 G HN 0.316 nan 8.290 nan 0.000 0.560 6 E N -0.384 119.798 120.200 -0.030 0.000 2.051 6 E HA -0.158 4.172 4.350 -0.032 0.000 0.192 6 E C 2.239 178.775 176.600 -0.107 0.000 0.991 6 E CA 0.952 57.278 56.400 -0.123 0.000 0.799 6 E CB -0.247 29.299 29.700 -0.256 0.000 0.748 6 E HN 0.720 nan 8.360 nan 0.000 0.449 7 W N 1.462 122.766 121.300 0.006 0.000 2.338 7 W HA -0.223 4.414 4.660 -0.038 0.000 0.304 7 W C 2.637 179.163 176.519 0.010 0.000 1.212 7 W CA 1.118 58.464 57.345 0.002 0.000 1.264 7 W CB -0.096 29.363 29.460 -0.003 0.000 1.142 7 W HN 0.188 nan 8.180 nan 0.000 0.512 8 Q N 0.012 119.954 119.800 0.237 0.000 2.124 8 Q HA -0.257 4.064 4.340 -0.032 0.000 0.202 8 Q C 2.291 178.362 176.000 0.118 0.000 0.977 8 Q CA 1.337 57.230 55.803 0.151 0.000 0.850 8 Q CB -0.212 28.588 28.738 0.104 0.000 0.901 8 Q HN 0.234 nan 8.270 nan 0.000 0.429 9 Q N -0.230 119.624 119.800 0.090 0.000 2.050 9 Q HA -0.141 4.179 4.340 -0.032 0.000 0.202 9 Q C 2.291 178.356 176.000 0.109 0.000 0.980 9 Q CA 1.548 57.396 55.803 0.076 0.000 0.840 9 Q CB -0.428 28.332 28.738 0.037 0.000 0.898 9 Q HN 0.321 nan 8.270 nan 0.000 0.424 10 V N 1.444 121.427 119.914 0.115 0.000 2.282 10 V HA -0.275 3.826 4.120 -0.032 0.000 0.249 10 V C 2.420 178.635 176.094 0.202 0.000 1.057 10 V CA 1.717 64.109 62.300 0.153 0.000 1.032 10 V CB -0.627 31.291 31.823 0.158 0.000 0.645 10 V HN 0.295 nan 8.190 nan 0.000 0.447 11 L N 0.048 121.393 121.223 0.203 0.000 2.313 11 L HA -0.076 4.244 4.340 -0.032 0.000 0.214 11 L C 2.427 179.400 176.870 0.171 0.000 1.119 11 L CA 1.071 56.028 54.840 0.195 0.000 0.809 11 L CB -0.695 41.450 42.059 0.142 0.000 0.933 11 L HN 0.471 nan 8.230 nan 0.000 0.449 12 N N 0.610 119.384 118.700 0.124 0.000 2.106 12 N HA -0.150 4.571 4.740 -0.032 0.000 0.188 12 N C 1.835 177.372 175.510 0.044 0.000 1.029 12 N CA 1.407 54.502 53.050 0.074 0.000 0.848 12 N CB 0.178 38.701 38.487 0.059 0.000 1.007 12 N HN 0.077 nan 8.380 nan 0.000 0.423 13 V N 0.880 120.834 119.914 0.068 0.000 2.332 13 V HA -0.221 3.880 4.120 -0.032 0.000 0.248 13 V C 2.152 178.210 176.094 -0.060 0.000 1.055 13 V CA 1.567 63.860 62.300 -0.011 0.000 1.038 13 V CB -0.823 31.038 31.823 0.063 0.000 0.651 13 V HN 0.529 nan 8.190 nan 0.000 0.450 14 W N 1.133 122.361 121.300 -0.119 0.000 2.364 14 W HA -0.154 4.488 4.660 -0.031 0.000 0.281 14 W C 2.152 178.575 176.519 -0.160 0.000 1.219 14 W CA 1.421 58.683 57.345 -0.139 0.000 1.220 14 W CB -0.412 29.003 29.460 -0.074 0.000 1.127 14 W HN 0.399 nan 8.180 nan 0.000 0.556 15 G N 1.163 109.913 108.800 -0.083 0.000 2.505 15 G HA2 -0.352 3.588 3.960 -0.032 0.000 0.220 15 G HA3 -0.352 3.588 3.960 -0.032 0.000 0.220 15 G C 1.570 176.299 174.900 -0.284 0.000 1.145 15 G CA 1.356 46.369 45.100 -0.146 0.000 0.761 15 G HN 0.274 nan 8.290 nan 0.000 0.571 16 K N -0.157 120.023 120.400 -0.367 0.000 2.032 16 K HA -0.047 4.254 4.320 -0.032 0.000 0.209 16 K C 2.593 178.814 176.600 -0.632 0.000 1.048 16 K CA 1.288 57.300 56.287 -0.458 0.000 0.927 16 K CB -0.397 31.657 32.500 -0.742 0.000 0.712 16 K HN 0.237 nan 8.250 nan 0.000 0.441 17 V N 2.025 121.356 119.914 -0.972 0.000 2.295 17 V HA -0.230 3.871 4.120 -0.032 0.000 0.246 17 V C 1.972 177.542 176.094 -0.872 0.000 1.049 17 V CA 1.785 63.264 62.300 -1.368 0.000 1.024 17 V CB -0.468 30.313 31.823 -1.737 0.000 0.648 17 V HN 0.336 nan 8.190 nan 0.000 0.447 18 E N 0.359 120.129 120.200 -0.716 0.000 2.265 18 E HA -0.156 4.174 4.350 -0.032 0.000 0.196 18 E C 2.206 178.681 176.600 -0.209 0.000 0.996 18 E CA 1.107 57.285 56.400 -0.369 0.000 0.832 18 E CB -0.254 29.307 29.700 -0.231 0.000 0.756 18 E HN 0.621 nan 8.360 nan 0.000 0.491 19 A N 1.245 123.946 122.820 -0.200 0.000 2.119 19 A HA -0.117 4.184 4.320 -0.032 0.000 0.217 19 A C 0.935 178.493 177.584 -0.044 0.000 1.153 19 A CA 1.025 53.009 52.037 -0.089 0.000 0.692 19 A CB 0.296 19.264 19.000 -0.054 0.000 0.799 19 A HN 0.099 nan 8.150 nan 0.000 0.458 20 D N -1.714 118.660 120.400 -0.045 0.000 2.934 20 D HA 0.162 4.783 4.640 -0.032 0.000 0.249 20 D C 0.338 176.675 176.300 0.063 0.000 1.293 20 D CA -0.495 53.531 54.000 0.044 0.000 0.812 20 D CB -0.298 40.570 40.800 0.113 0.000 1.439 20 D HN -0.007 nan 8.370 nan 0.000 0.555 21 I N 1.947 122.488 120.570 -0.048 0.000 2.179 21 I HA -0.039 4.111 4.170 -0.032 0.000 0.242 21 I C 2.017 178.128 176.117 -0.010 0.000 1.088 21 I CA 2.052 63.305 61.300 -0.079 0.000 1.357 21 I CB -0.104 37.850 38.000 -0.076 0.000 1.051 21 I HN 0.311 nan 8.210 nan 0.000 0.409 22 A N 0.184 123.005 122.820 0.001 0.000 1.902 22 A HA -0.061 4.240 4.320 -0.032 0.000 0.217 22 A C 2.412 179.989 177.584 -0.011 0.000 1.181 22 A CA 1.678 53.715 52.037 0.000 0.000 0.623 22 A CB -1.729 17.273 19.000 0.003 0.000 0.818 22 A HN 0.523 nan 8.150 nan 0.000 0.443 23 G N -1.177 107.617 108.800 -0.011 0.000 2.404 23 G HA2 -0.199 3.741 3.960 -0.032 0.000 0.215 23 G HA3 -0.199 3.741 3.960 -0.032 0.000 0.215 23 G C 1.371 176.198 174.900 -0.121 0.000 1.174 23 G CA 1.241 46.297 45.100 -0.073 0.000 0.780 23 G HN 0.666 nan 8.290 nan 0.000 0.537 24 H N 0.315 119.317 119.070 -0.114 0.000 2.319 24 H HA -0.006 4.530 4.556 -0.033 0.000 0.299 24 H C 2.826 178.089 175.328 -0.109 0.000 1.092 24 H CA 1.517 57.489 56.048 -0.126 0.000 1.302 24 H CB -0.448 29.206 29.762 -0.180 0.000 1.373 24 H HN 0.362 nan 8.280 nan 0.000 0.497 25 G N -0.017 108.795 108.800 0.020 0.000 2.433 25 G HA2 -0.344 3.596 3.960 -0.032 0.000 0.216 25 G HA3 -0.344 3.596 3.960 -0.032 0.000 0.216 25 G C 1.576 176.433 174.900 -0.073 0.000 1.186 25 G CA 0.875 45.962 45.100 -0.022 0.000 0.779 25 G HN 0.454 nan 8.290 nan 0.000 0.543 26 Q N 0.219 119.972 119.800 -0.079 0.000 2.045 26 Q HA -0.209 4.112 4.340 -0.032 0.000 0.206 26 Q C 2.434 178.345 176.000 -0.148 0.000 0.991 26 Q CA 2.061 57.792 55.803 -0.121 0.000 0.851 26 Q CB -0.264 28.417 28.738 -0.095 0.000 0.911 26 Q HN 0.655 nan 8.270 nan 0.000 0.418 27 E N -0.468 119.657 120.200 -0.125 0.000 2.077 27 E HA -0.170 4.160 4.350 -0.032 0.000 0.193 27 E C 2.158 178.697 176.600 -0.101 0.000 0.989 27 E CA 1.362 57.693 56.400 -0.115 0.000 0.800 27 E CB 0.005 29.629 29.700 -0.127 0.000 0.746 27 E HN 0.232 nan 8.360 nan 0.000 0.452 28 V N 1.620 121.482 119.914 -0.086 0.000 2.255 28 V HA -0.272 3.828 4.120 -0.032 0.000 0.247 28 V C 2.351 178.338 176.094 -0.179 0.000 1.051 28 V CA 1.595 63.854 62.300 -0.068 0.000 1.018 28 V CB -0.424 31.388 31.823 -0.019 0.000 0.641 28 V HN 0.257 nan 8.190 nan 0.000 0.445 29 L N -0.845 120.200 121.223 -0.296 0.000 2.046 29 L HA -0.176 4.145 4.340 -0.032 0.000 0.208 29 L C 2.353 178.749 176.870 -0.790 0.000 1.077 29 L CA 1.594 56.035 54.840 -0.666 0.000 0.747 29 L CB -0.503 41.110 42.059 -0.743 0.000 0.896 29 L HN 0.269 nan 8.230 nan 0.000 0.432 30 I N -0.365 119.953 120.570 -0.421 0.000 2.208 30 I HA -0.320 3.831 4.170 -0.032 0.000 0.245 30 I C 2.822 178.845 176.117 -0.157 0.000 1.097 30 I CA 1.070 62.231 61.300 -0.231 0.000 1.363 30 I CB -0.258 37.661 38.000 -0.135 0.000 1.051 30 I HN 0.241 nan 8.210 nan 0.000 0.413 31 R N 1.333 121.747 120.500 -0.143 0.000 2.081 31 R HA -0.197 4.124 4.340 -0.032 0.000 0.235 31 R C 2.131 178.389 176.300 -0.070 0.000 1.131 31 R CA 1.646 57.688 56.100 -0.098 0.000 0.960 31 R CB -0.858 29.413 30.300 -0.049 0.000 0.856 31 R HN 0.268 nan 8.270 nan 0.000 0.436 32 L N -0.352 120.816 121.223 -0.092 0.000 2.017 32 L HA -0.065 4.255 4.340 -0.032 0.000 0.208 32 L C 1.843 178.798 176.870 0.142 0.000 1.073 32 L CA 1.815 56.671 54.840 0.026 0.000 0.745 32 L CB -0.674 41.337 42.059 -0.081 0.000 0.894 32 L HN 0.135 nan 8.230 nan 0.000 0.432 33 F N -0.042 119.893 119.950 -0.025 0.000 2.146 33 F HA -0.114 4.392 4.527 -0.035 0.000 0.298 33 F C 2.740 178.487 175.800 -0.087 0.000 1.096 33 F CA 1.433 59.398 58.000 -0.057 0.000 1.275 33 F CB -1.952 36.977 39.000 -0.117 0.000 1.008 33 F HN 0.329 nan 8.300 nan 0.000 0.480 34 T N -2.549 112.054 114.554 0.081 0.000 2.812 34 T HA 0.001 4.331 4.350 -0.032 0.000 0.264 34 T C 2.362 176.983 174.700 -0.131 0.000 1.042 34 T CA 1.209 63.291 62.100 -0.029 0.000 1.140 34 T CB -1.146 67.691 68.868 -0.051 0.000 0.870 34 T HN 0.235 nan 8.240 nan 0.000 0.445 35 G N 0.557 109.229 108.800 -0.214 0.000 2.448 35 G HA2 -0.021 3.920 3.960 -0.032 0.000 0.218 35 G HA3 -0.021 3.920 3.960 -0.032 0.000 0.218 35 G C 0.681 175.072 174.900 -0.847 0.000 1.135 35 G CA 0.175 44.970 45.100 -0.510 0.000 0.784 35 G HN 0.703 nan 8.290 nan 0.000 0.543 36 H N -0.320 118.636 119.070 -0.191 0.000 2.488 36 H HA 0.208 4.749 4.556 -0.024 0.000 0.237 36 H C -2.057 173.221 175.328 -0.083 0.000 1.395 36 H CA -1.364 54.542 56.048 -0.237 0.000 1.491 36 H CB 1.812 31.273 29.762 -0.503 0.000 1.567 36 H HN 0.123 nan 8.280 nan 0.000 0.508 37 P HA -0.195 nan 4.420 nan 0.000 0.221 37 P C 1.838 179.151 177.300 0.023 0.000 1.145 37 P CA 1.034 64.138 63.100 0.007 0.000 0.795 37 P CB 0.403 32.091 31.700 -0.020 0.000 0.775 38 E N 0.156 120.384 120.200 0.046 0.000 2.209 38 E HA -0.212 4.119 4.350 -0.032 0.000 0.196 38 E C 1.434 178.070 176.600 0.060 0.000 0.993 38 E CA 2.194 58.643 56.400 0.081 0.000 0.819 38 E CB -1.667 28.131 29.700 0.163 0.000 0.745 38 E HN 0.333 nan 8.360 nan 0.000 0.477 39 T N -0.390 114.151 114.554 -0.022 0.000 2.821 39 T HA -0.106 4.225 4.350 -0.032 0.000 0.267 39 T C 2.072 176.941 174.700 0.281 0.000 1.046 39 T CA 0.953 63.082 62.100 0.048 0.000 1.139 39 T CB -0.511 68.429 68.868 0.120 0.000 0.871 39 T HN 0.117 nan 8.240 nan 0.000 0.454 40 L N 1.524 122.770 121.223 0.038 0.000 2.081 40 L HA -0.079 4.242 4.340 -0.032 0.000 0.212 40 L C 2.467 179.353 176.870 0.026 0.000 1.080 40 L CA 1.820 56.490 54.840 -0.283 0.000 0.754 40 L CB -0.688 41.108 42.059 -0.438 0.000 0.893 40 L HN 0.149 nan 8.230 nan 0.000 0.433 41 E N -0.267 119.972 120.200 0.065 0.000 2.333 41 E HA -0.170 4.161 4.350 -0.032 0.000 0.198 41 E C 1.923 178.586 176.600 0.105 0.000 1.007 41 E CA 0.580 57.029 56.400 0.081 0.000 0.845 41 E CB -0.210 29.542 29.700 0.086 0.000 0.766 41 E HN 0.464 nan 8.360 nan 0.000 0.507 42 K N -0.144 120.344 120.400 0.146 0.000 2.432 42 K HA 0.016 4.316 4.320 -0.032 0.000 0.196 42 K C 0.159 176.644 176.600 -0.191 0.000 1.038 42 K CA 0.197 56.488 56.287 0.007 0.000 0.986 42 K CB -0.048 32.468 32.500 0.026 0.000 0.782 42 K HN 0.087 nan 8.250 nan 0.000 0.485 43 F N 1.605 121.552 119.950 -0.004 0.000 2.308 43 F HA 0.182 4.690 4.527 -0.032 0.000 0.370 43 F C 1.057 176.780 175.800 -0.127 0.000 1.100 43 F CA -0.817 57.128 58.000 -0.092 0.000 1.108 43 F CB 1.100 40.073 39.000 -0.045 0.000 1.293 43 F HN -0.137 nan 8.300 nan 0.000 0.478 44 D N 2.028 122.432 120.400 0.007 0.000 2.182 44 D HA -0.195 4.426 4.640 -0.032 0.000 0.201 44 D C 1.978 178.262 176.300 -0.027 0.000 0.986 44 D CA 1.312 55.309 54.000 -0.005 0.000 0.847 44 D CB 0.097 40.885 40.800 -0.019 0.000 0.942 44 D HN 0.585 nan 8.370 nan 0.000 0.467 45 K N -0.144 120.162 120.400 -0.157 0.000 2.432 45 K HA -0.039 4.262 4.320 -0.032 0.000 0.196 45 K C 0.801 177.251 176.600 -0.251 0.000 1.038 45 K CA 0.671 56.794 56.287 -0.274 0.000 0.986 45 K CB 0.006 32.212 32.500 -0.490 0.000 0.782 45 K HN 0.052 nan 8.250 nan 0.000 0.485 46 F N 1.123 121.091 119.950 0.030 0.000 2.746 46 F HA 0.367 4.873 4.527 -0.035 0.000 0.320 46 F C 1.179 176.760 175.800 -0.365 0.000 1.097 46 F CA -0.824 57.022 58.000 -0.256 0.000 1.195 46 F CB 0.570 39.310 39.000 -0.434 0.000 1.056 46 F HN -0.161 nan 8.300 nan 0.000 0.562 47 K N 0.155 120.546 120.400 -0.015 0.000 2.209 47 K HA -0.196 4.105 4.320 -0.032 0.000 0.204 47 K C 1.681 178.250 176.600 -0.050 0.000 1.048 47 K CA 1.777 58.038 56.287 -0.043 0.000 0.940 47 K CB -0.458 32.051 32.500 0.016 0.000 0.729 47 K HN 0.532 nan 8.250 nan 0.000 0.451 48 H N -0.529 118.549 119.070 0.014 0.000 2.491 48 H HA 0.025 4.562 4.556 -0.032 0.000 0.290 48 H C 0.201 175.536 175.328 0.012 0.000 1.050 48 H CA 0.262 56.318 56.048 0.014 0.000 1.309 48 H CB -0.349 29.427 29.762 0.023 0.000 1.392 48 H HN -0.019 nan 8.280 nan 0.000 0.554 49 L N 2.123 123.024 121.223 -0.536 0.000 2.536 49 L HA 0.066 4.386 4.340 -0.032 0.000 0.282 49 L C 0.704 177.479 176.870 -0.158 0.000 1.147 49 L CA -0.169 54.470 54.840 -0.336 0.000 0.936 49 L CB 0.547 42.379 42.059 -0.378 0.000 1.279 49 L HN 0.275 nan 8.230 nan 0.000 0.461 50 K N 0.978 121.337 120.400 -0.069 0.000 2.356 50 K HA 0.109 4.409 4.320 -0.032 0.000 0.195 50 K C 0.775 177.353 176.600 -0.038 0.000 1.037 50 K CA 0.342 56.603 56.287 -0.044 0.000 1.014 50 K CB 0.400 32.893 32.500 -0.012 0.000 0.815 50 K HN 0.662 nan 8.250 nan 0.000 0.507 51 T N -3.177 111.356 114.554 -0.034 0.000 2.906 51 T HA 0.279 4.609 4.350 -0.032 0.000 0.295 51 T C 0.918 175.600 174.700 -0.030 0.000 1.075 51 T CA -0.826 61.257 62.100 -0.027 0.000 1.005 51 T CB 2.537 71.395 68.868 -0.016 0.000 1.136 51 T HN 0.002 nan 8.240 nan 0.000 0.498 52 E N 0.584 120.768 120.200 -0.027 0.000 2.209 52 E HA -0.135 4.195 4.350 -0.032 0.000 0.196 52 E C 2.167 178.752 176.600 -0.026 0.000 0.993 52 E CA 1.255 57.639 56.400 -0.027 0.000 0.819 52 E CB -0.416 29.267 29.700 -0.029 0.000 0.745 52 E HN 0.771 nan 8.360 nan 0.000 0.477 53 A N 1.149 123.956 122.820 -0.020 0.000 1.883 53 A HA -0.252 4.048 4.320 -0.032 0.000 0.217 53 A C 1.924 179.503 177.584 -0.009 0.000 1.186 53 A CA 1.783 53.811 52.037 -0.014 0.000 0.624 53 A CB -0.538 18.457 19.000 -0.009 0.000 0.822 53 A HN 0.320 nan 8.150 nan 0.000 0.444 54 E N -0.684 119.513 120.200 -0.005 0.000 2.077 54 E HA -0.195 4.136 4.350 -0.032 0.000 0.193 54 E C 2.125 178.722 176.600 -0.006 0.000 0.989 54 E CA 1.506 57.912 56.400 0.010 0.000 0.800 54 E CB -0.289 29.421 29.700 0.016 0.000 0.746 54 E HN 0.668 nan 8.360 nan 0.000 0.452 55 M N 0.464 120.043 119.600 -0.036 0.000 2.065 55 M HA -0.203 4.258 4.480 -0.032 0.000 0.259 55 M C 2.373 178.639 176.300 -0.056 0.000 1.069 55 M CA 1.405 56.669 55.300 -0.059 0.000 1.110 55 M CB -0.192 32.382 32.600 -0.043 0.000 1.328 55 M HN -0.134 nan 8.290 nan 0.000 0.405 56 K N 0.597 120.971 120.400 -0.043 0.000 2.147 56 K HA -0.065 4.236 4.320 -0.032 0.000 0.205 56 K C 1.609 178.194 176.600 -0.025 0.000 1.049 56 K CA 1.587 57.849 56.287 -0.042 0.000 0.936 56 K CB -0.232 32.245 32.500 -0.038 0.000 0.722 56 K HN 0.327 nan 8.250 nan 0.000 0.446 57 A N -0.441 122.374 122.820 -0.008 0.000 2.218 57 A HA 0.100 4.400 4.320 -0.032 0.000 0.209 57 A C 0.758 178.359 177.584 0.029 0.000 1.168 57 A CA 0.256 52.299 52.037 0.009 0.000 0.804 57 A CB -0.133 18.877 19.000 0.016 0.000 0.834 57 A HN 0.210 nan 8.150 nan 0.000 0.482 58 S N 0.498 116.216 115.700 0.030 0.000 2.422 58 S HA 0.189 4.640 4.470 -0.032 0.000 0.283 58 S C 0.801 175.440 174.600 0.065 0.000 1.163 58 S CA -0.479 57.765 58.200 0.073 0.000 1.054 58 S CB 0.260 63.509 63.200 0.081 0.000 0.967 58 S HN 0.390 nan 8.310 nan 0.000 0.499 59 E N 3.692 123.942 120.200 0.083 0.000 2.208 59 E HA -0.089 4.241 4.350 -0.032 0.000 0.193 59 E C 1.188 177.858 176.600 0.118 0.000 0.988 59 E CA 0.835 57.281 56.400 0.076 0.000 0.828 59 E CB -0.123 29.615 29.700 0.064 0.000 0.763 59 E HN 0.829 nan 8.360 nan 0.000 0.478 60 D N 0.477 120.986 120.400 0.181 0.000 2.183 60 D HA -0.075 4.545 4.640 -0.032 0.000 0.203 60 D C 2.052 178.580 176.300 0.381 0.000 0.969 60 D CA 0.304 54.468 54.000 0.273 0.000 0.842 60 D CB 0.049 41.033 40.800 0.308 0.000 0.957 60 D HN 0.095 nan 8.370 nan 0.000 0.484 61 L N 0.221 121.582 121.223 0.230 0.000 2.046 61 L HA -0.130 4.191 4.340 -0.032 0.000 0.208 61 L C 2.270 179.136 176.870 -0.007 0.000 1.077 61 L CA 1.365 56.120 54.840 -0.142 0.000 0.747 61 L CB -0.273 41.511 42.059 -0.457 0.000 0.896 61 L HN -0.045 nan 8.230 nan 0.000 0.432 62 K N 0.139 120.551 120.400 0.020 0.000 2.057 62 K HA -0.278 4.023 4.320 -0.032 0.000 0.207 62 K C 2.276 178.918 176.600 0.070 0.000 1.049 62 K CA 1.778 58.077 56.287 0.020 0.000 0.931 62 K CB -0.110 32.398 32.500 0.014 0.000 0.714 62 K HN 0.242 nan 8.250 nan 0.000 0.440 63 K N -0.122 120.350 120.400 0.120 0.000 2.020 63 K HA -0.281 4.019 4.320 -0.032 0.000 0.212 63 K C 2.203 178.913 176.600 0.183 0.000 1.050 63 K CA 2.155 58.526 56.287 0.141 0.000 0.929 63 K CB -0.348 32.248 32.500 0.161 0.000 0.714 63 K HN 0.272 nan 8.250 nan 0.000 0.443 64 H N -0.424 118.760 119.070 0.190 0.000 2.353 64 H HA -0.087 4.448 4.556 -0.035 0.000 0.298 64 H C 1.845 177.258 175.328 0.141 0.000 1.103 64 H CA 2.289 58.475 56.048 0.229 0.000 1.293 64 H CB -0.646 29.373 29.762 0.428 0.000 1.372 64 H HN 0.420 nan 8.280 nan 0.000 0.501 65 G N -1.228 107.605 108.800 0.055 0.000 2.446 65 G HA2 -0.300 3.640 3.960 -0.032 0.000 0.217 65 G HA3 -0.300 3.640 3.960 -0.032 0.000 0.217 65 G C 1.789 176.672 174.900 -0.029 0.000 1.168 65 G CA 1.389 46.468 45.100 -0.033 0.000 0.771 65 G HN 0.485 nan 8.290 nan 0.000 0.551 66 T N 0.836 115.392 114.554 0.004 0.000 2.684 66 T HA -0.137 4.194 4.350 -0.032 0.000 0.267 66 T C 2.528 177.236 174.700 0.013 0.000 1.036 66 T CA 1.320 63.429 62.100 0.016 0.000 1.148 66 T CB -0.348 68.540 68.868 0.032 0.000 0.863 66 T HN 0.065 nan 8.240 nan 0.000 0.436 67 V N 1.146 121.057 119.914 -0.005 0.000 2.255 67 V HA -0.174 3.927 4.120 -0.032 0.000 0.247 67 V C 2.669 178.747 176.094 -0.027 0.000 1.051 67 V CA 1.415 63.712 62.300 -0.004 0.000 1.018 67 V CB -0.792 31.036 31.823 0.009 0.000 0.641 67 V HN 0.309 nan 8.190 nan 0.000 0.445 68 V N -0.212 119.628 119.914 -0.123 0.000 2.231 68 V HA -0.302 3.798 4.120 -0.032 0.000 0.248 68 V C 2.281 178.390 176.094 0.025 0.000 1.054 68 V CA 2.347 64.609 62.300 -0.062 0.000 1.015 68 V CB -0.551 31.206 31.823 -0.110 0.000 0.638 68 V HN 0.444 nan 8.190 nan 0.000 0.444 69 L N -0.651 120.607 121.223 0.059 0.000 2.217 69 L HA -0.114 4.207 4.340 -0.032 0.000 0.211 69 L C 2.562 179.582 176.870 0.251 0.000 1.107 69 L CA 1.519 56.470 54.840 0.185 0.000 0.783 69 L CB -0.864 41.278 42.059 0.139 0.000 0.919 69 L HN 0.401 nan 8.230 nan 0.000 0.442 70 T N 0.104 114.742 114.554 0.142 0.000 2.788 70 T HA -0.138 4.193 4.350 -0.032 0.000 0.268 70 T C 2.034 176.780 174.700 0.077 0.000 1.044 70 T CA 1.306 63.485 62.100 0.132 0.000 1.139 70 T CB -0.089 68.829 68.868 0.082 0.000 0.867 70 T HN 0.441 nan 8.240 nan 0.000 0.454 71 A N 1.313 124.161 122.820 0.047 0.000 1.873 71 A HA 0.016 4.316 4.320 -0.032 0.000 0.215 71 A C 2.221 179.767 177.584 -0.062 0.000 1.186 71 A CA 1.167 53.214 52.037 0.016 0.000 0.616 71 A CB -0.804 18.222 19.000 0.043 0.000 0.823 71 A HN 0.395 nan 8.150 nan 0.000 0.442 72 L N 0.288 121.443 121.223 -0.112 0.000 2.046 72 L HA -0.034 4.287 4.340 -0.032 0.000 0.208 72 L C 2.382 178.950 176.870 -0.505 0.000 1.077 72 L CA 2.351 56.990 54.840 -0.335 0.000 0.747 72 L CB -1.168 40.698 42.059 -0.322 0.000 0.896 72 L HN 0.306 nan 8.230 nan 0.000 0.432 73 G N -1.144 107.398 108.800 -0.431 0.000 2.418 73 G HA2 -0.217 3.723 3.960 -0.032 0.000 0.217 73 G HA3 -0.217 3.723 3.960 -0.032 0.000 0.217 73 G C 1.530 176.206 174.900 -0.373 0.000 1.158 73 G CA 0.610 45.304 45.100 -0.676 0.000 0.771 73 G HN 0.604 nan 8.290 nan 0.000 0.545 74 G N 1.019 109.720 108.800 -0.165 0.000 2.446 74 G HA2 -0.190 3.751 3.960 -0.032 0.000 0.217 74 G HA3 -0.190 3.751 3.960 -0.032 0.000 0.217 74 G C 1.777 176.604 174.900 -0.122 0.000 1.168 74 G CA 0.872 45.912 45.100 -0.101 0.000 0.771 74 G HN 0.442 nan 8.290 nan 0.000 0.551 75 I N 0.336 120.823 120.570 -0.138 0.000 2.142 75 I HA -0.124 4.026 4.170 -0.032 0.000 0.240 75 I C 2.753 178.816 176.117 -0.090 0.000 1.078 75 I CA 0.695 61.953 61.300 -0.068 0.000 1.343 75 I CB -0.218 37.739 38.000 -0.071 0.000 1.046 75 I HN 0.122 nan 8.210 nan 0.000 0.405 76 L N 0.413 121.487 121.223 -0.248 0.000 2.042 76 L HA -0.247 4.074 4.340 -0.032 0.000 0.210 76 L C 2.342 179.062 176.870 -0.249 0.000 1.076 76 L CA 1.581 56.289 54.840 -0.221 0.000 0.749 76 L CB -0.613 41.159 42.059 -0.477 0.000 0.893 76 L HN 0.197 nan 8.230 nan 0.000 0.432 77 K N -0.304 119.937 120.400 -0.266 0.000 2.442 77 K HA -0.094 4.206 4.320 -0.032 0.000 0.198 77 K C 1.710 178.171 176.600 -0.233 0.000 1.042 77 K CA 0.500 56.658 56.287 -0.215 0.000 0.958 77 K CB 0.093 32.504 32.500 -0.148 0.000 0.766 77 K HN 0.117 nan 8.250 nan 0.000 0.474 78 K N 0.859 121.122 120.400 -0.227 0.000 2.432 78 K HA 0.015 4.315 4.320 -0.032 0.000 0.196 78 K C -0.014 176.334 176.600 -0.419 0.000 1.038 78 K CA 0.359 56.517 56.287 -0.215 0.000 0.986 78 K CB 0.126 32.575 32.500 -0.085 0.000 0.782 78 K HN 0.085 nan 8.250 nan 0.000 0.485 79 K N 0.035 119.928 120.400 -0.845 0.000 3.148 79 K HA -0.241 4.060 4.320 -0.032 0.000 0.267 79 K C 0.656 176.525 176.600 -1.218 0.000 0.996 79 K CA 0.315 55.431 56.287 -1.951 0.000 0.737 79 K CB -1.995 29.574 32.500 -1.551 0.000 1.308 79 K HN 0.514 nan 8.250 nan 0.000 0.470 80 G N -0.267 108.126 108.800 -0.678 0.000 2.253 80 G HA2 -0.327 3.614 3.960 -0.032 0.000 0.251 80 G HA3 -0.327 3.614 3.960 -0.032 0.000 0.251 80 G C -0.033 174.323 174.900 -0.906 0.000 0.998 80 G CA 0.538 45.284 45.100 -0.589 0.000 0.621 80 G HN 0.621 nan 8.290 nan 0.000 0.524 81 H N 1.103 119.912 119.070 -0.436 0.000 2.768 81 H HA 0.438 4.976 4.556 -0.029 0.000 0.219 81 H C 1.370 176.592 175.328 -0.176 0.000 1.898 81 H CA 0.482 56.363 56.048 -0.278 0.000 1.313 81 H CB -0.511 29.133 29.762 -0.196 0.000 1.701 81 H HN 0.789 nan 8.280 nan 0.000 0.534 82 H N -1.004 118.068 119.070 0.003 0.000 2.581 82 H HA 0.117 4.654 4.556 -0.033 0.000 0.275 82 H C 1.298 176.635 175.328 0.014 0.000 1.126 82 H CA -0.034 56.016 56.048 0.004 0.000 1.097 82 H CB 0.617 30.383 29.762 0.007 0.000 1.626 82 H HN 0.348 nan 8.280 nan 0.000 0.565 83 E N 2.809 123.145 120.200 0.226 0.000 2.065 83 E HA -0.233 4.098 4.350 -0.032 0.000 0.201 83 E C 2.351 179.008 176.600 0.095 0.000 1.016 83 E CA 2.283 58.776 56.400 0.156 0.000 0.818 83 E CB -0.309 29.446 29.700 0.091 0.000 0.749 83 E HN 0.521 nan 8.360 nan 0.000 0.453 84 A N 0.007 122.873 122.820 0.076 0.000 1.933 84 A HA -0.189 4.111 4.320 -0.032 0.000 0.218 84 A C 2.057 179.670 177.584 0.048 0.000 1.175 84 A CA 1.899 53.966 52.037 0.050 0.000 0.628 84 A CB -0.606 18.417 19.000 0.038 0.000 0.814 84 A HN 0.327 nan 8.150 nan 0.000 0.444 85 E N -0.578 119.659 120.200 0.061 0.000 2.076 85 E HA -0.011 4.320 4.350 -0.032 0.000 0.190 85 E C 1.923 178.541 176.600 0.031 0.000 0.979 85 E CA 0.905 57.334 56.400 0.049 0.000 0.807 85 E CB -0.250 29.483 29.700 0.055 0.000 0.761 85 E HN 0.595 nan 8.360 nan 0.000 0.454 86 L N 0.597 121.826 121.223 0.009 0.000 2.095 86 L HA -0.041 4.279 4.340 -0.032 0.000 0.204 86 L C 2.239 179.080 176.870 -0.047 0.000 1.080 86 L CA 1.205 56.002 54.840 -0.071 0.000 0.759 86 L CB -0.082 41.836 42.059 -0.236 0.000 0.914 86 L HN -0.014 nan 8.230 nan 0.000 0.439 87 K N 0.126 120.522 120.400 -0.007 0.000 2.034 87 K HA -0.199 4.102 4.320 -0.032 0.000 0.214 87 K C -0.631 175.978 176.600 0.015 0.000 1.051 87 K CA 2.231 58.520 56.287 0.004 0.000 0.931 87 K CB -1.108 31.404 32.500 0.019 0.000 0.715 87 K HN 0.323 nan 8.250 nan 0.000 0.446 88 P HA -0.149 nan 4.420 nan 0.000 0.219 88 P C 1.634 178.978 177.300 0.072 0.000 1.150 88 P CA 1.181 64.306 63.100 0.041 0.000 0.814 88 P CB -0.047 31.680 31.700 0.045 0.000 0.787 89 L N -0.377 120.885 121.223 0.065 0.000 1.994 89 L HA -0.158 4.163 4.340 -0.032 0.000 0.208 89 L C 2.752 179.669 176.870 0.079 0.000 1.071 89 L CA 1.796 56.685 54.840 0.082 0.000 0.745 89 L CB -1.247 40.809 42.059 -0.005 0.000 0.892 89 L HN -0.036 nan 8.230 nan 0.000 0.431 90 A N -0.427 122.394 122.820 0.002 0.000 1.892 90 A HA -0.291 4.009 4.320 -0.032 0.000 0.218 90 A C 2.158 179.846 177.584 0.174 0.000 1.188 90 A CA 1.904 53.984 52.037 0.071 0.000 0.631 90 A CB -0.575 18.426 19.000 0.001 0.000 0.822 90 A HN 0.527 nan 8.150 nan 0.000 0.447 91 Q N -0.297 119.548 119.800 0.076 0.000 2.123 91 Q HA -0.123 4.198 4.340 -0.032 0.000 0.199 91 Q C 2.510 178.477 176.000 -0.055 0.000 0.966 91 Q CA 1.754 57.558 55.803 0.001 0.000 0.845 91 Q CB -0.270 28.462 28.738 -0.009 0.000 0.907 91 Q HN 0.872 nan 8.270 nan 0.000 0.439 92 S N -0.138 115.573 115.700 0.018 0.000 2.402 92 S HA -0.163 4.288 4.470 -0.032 0.000 0.229 92 S C 1.520 175.995 174.600 -0.208 0.000 1.021 92 S CA 1.107 59.240 58.200 -0.112 0.000 0.974 92 S CB -0.337 62.857 63.200 -0.010 0.000 0.800 92 S HN 0.391 nan 8.310 nan 0.000 0.484 93 H N 1.735 120.780 119.070 -0.041 0.000 2.428 93 H HA 0.410 4.946 4.556 -0.034 0.000 0.296 93 H C 2.454 177.591 175.328 -0.317 0.000 1.062 93 H CA 1.130 57.198 56.048 0.033 0.000 1.350 93 H CB -0.564 29.327 29.762 0.215 0.000 1.403 93 H HN 0.571 nan 8.280 nan 0.000 0.533 94 A N -0.307 122.232 122.820 -0.467 0.000 1.854 94 A HA -0.112 4.189 4.320 -0.032 0.000 0.214 94 A C 2.285 179.229 177.584 -1.066 0.000 1.192 94 A CA 1.958 53.149 52.037 -1.410 0.000 0.611 94 A CB -0.649 17.613 19.000 -1.231 0.000 0.832 94 A HN 0.415 nan 8.150 nan 0.000 0.442 95 T N -1.081 113.135 114.554 -0.563 0.000 2.939 95 T HA 0.034 4.365 4.350 -0.032 0.000 0.254 95 T C 1.973 176.468 174.700 -0.342 0.000 1.041 95 T CA 1.407 63.276 62.100 -0.384 0.000 1.142 95 T CB 0.049 68.771 68.868 -0.243 0.000 0.874 95 T HN 0.483 nan 8.240 nan 0.000 0.452 96 K N -0.088 120.060 120.400 -0.420 0.000 2.108 96 K HA 0.022 4.322 4.320 -0.032 0.000 0.204 96 K C 2.112 178.471 176.600 -0.401 0.000 1.036 96 K CA 0.469 56.487 56.287 -0.447 0.000 0.965 96 K CB 0.138 32.252 32.500 -0.644 0.000 0.804 96 K HN 0.261 nan 8.250 nan 0.000 0.454 97 H N 1.385 120.297 119.070 -0.263 0.000 2.535 97 H HA 0.114 4.648 4.556 -0.036 0.000 0.273 97 H C -0.147 175.061 175.328 -0.199 0.000 0.983 97 H CA 0.571 56.460 56.048 -0.266 0.000 1.238 97 H CB 0.380 29.901 29.762 -0.403 0.000 1.412 97 H HN 0.100 nan 8.280 nan 0.000 0.562 98 K N 0.672 120.957 120.400 -0.192 0.000 3.419 98 K HA -0.138 4.162 4.320 -0.032 0.000 0.272 98 K C -0.629 176.050 176.600 0.132 0.000 0.973 98 K CA 0.263 56.487 56.287 -0.106 0.000 0.749 98 K CB -2.033 30.507 32.500 0.067 0.000 1.403 98 K HN 0.250 nan 8.250 nan 0.000 0.456 99 I N 2.209 122.837 120.570 0.097 0.000 2.306 99 I HA 0.187 4.338 4.170 -0.032 0.000 0.288 99 I C -1.641 174.688 176.117 0.353 0.000 1.036 99 I CA -2.843 58.592 61.300 0.225 0.000 1.221 99 I CB 0.506 38.719 38.000 0.356 0.000 1.385 99 I HN -0.029 nan 8.210 nan 0.000 0.472 100 P HA 0.088 nan 4.420 nan 0.000 0.269 100 P C 1.275 178.610 177.300 0.058 0.000 1.215 100 P CA -0.171 62.903 63.100 -0.043 0.000 0.780 100 P CB 1.515 32.938 31.700 -0.462 0.000 0.898 101 I N 1.773 122.444 120.570 0.169 0.000 2.335 101 I HA -0.287 3.864 4.170 -0.032 0.000 0.251 101 I C 2.242 178.295 176.117 -0.106 0.000 1.129 101 I CA 1.806 63.114 61.300 0.013 0.000 1.402 101 I CB -0.310 37.657 38.000 -0.055 0.000 1.069 101 I HN 0.248 nan 8.210 nan 0.000 0.424 102 K N 0.018 120.304 120.400 -0.191 0.000 2.127 102 K HA -0.251 4.050 4.320 -0.032 0.000 0.208 102 K C 1.847 178.106 176.600 -0.568 0.000 1.047 102 K CA 1.927 57.985 56.287 -0.382 0.000 0.927 102 K CB -0.426 31.848 32.500 -0.376 0.000 0.716 102 K HN 0.401 nan 8.250 nan 0.000 0.450 103 Y N 0.149 120.203 120.300 -0.410 0.000 2.395 103 Y HA 0.015 4.552 4.550 -0.022 0.000 0.293 103 Y C 1.827 177.708 175.900 -0.032 0.000 1.123 103 Y CA 0.501 58.466 58.100 -0.225 0.000 1.227 103 Y CB -0.413 38.122 38.460 0.125 0.000 1.012 103 Y HN 0.000 nan 8.280 nan 0.000 0.552 104 L N -0.271 121.032 121.223 0.133 0.000 2.141 104 L HA -0.167 4.154 4.340 -0.032 0.000 0.209 104 L C 2.441 179.371 176.870 0.100 0.000 1.094 104 L CA 1.454 56.375 54.840 0.135 0.000 0.763 104 L CB -0.438 41.642 42.059 0.035 0.000 0.908 104 L HN 0.187 nan 8.230 nan 0.000 0.437 105 E N 0.570 120.761 120.200 -0.014 0.000 2.031 105 E HA -0.232 4.099 4.350 -0.032 0.000 0.193 105 E C 2.254 178.941 176.600 0.144 0.000 0.994 105 E CA 1.417 57.828 56.400 0.019 0.000 0.800 105 E CB -0.038 29.619 29.700 -0.072 0.000 0.752 105 E HN 0.278 nan 8.360 nan 0.000 0.447 106 F N 1.205 121.163 119.950 0.013 0.000 2.091 106 F HA -0.211 4.314 4.527 -0.003 0.000 0.299 106 F C 2.491 178.305 175.800 0.023 0.000 1.103 106 F CA 0.965 58.901 58.000 -0.107 0.000 1.228 106 F CB -0.952 37.824 39.000 -0.374 0.000 0.984 106 F HN 0.147 nan 8.300 nan 0.000 0.477 107 I N -0.939 119.798 120.570 0.279 0.000 2.546 107 I HA -0.246 3.905 4.170 -0.032 0.000 0.255 107 I C 2.243 178.470 176.117 0.183 0.000 1.163 107 I CA 0.806 62.234 61.300 0.214 0.000 1.457 107 I CB -0.210 37.923 38.000 0.222 0.000 1.092 107 I HN 0.016 nan 8.210 nan 0.000 0.434 108 S N 0.688 116.502 115.700 0.191 0.000 2.356 108 S HA -0.210 4.240 4.470 -0.032 0.000 0.223 108 S C 1.545 176.250 174.600 0.176 0.000 1.032 108 S CA 1.632 59.934 58.200 0.170 0.000 1.005 108 S CB -0.345 62.956 63.200 0.168 0.000 0.867 108 S HN 0.500 nan 8.310 nan 0.000 0.449 109 D N 1.642 122.158 120.400 0.193 0.000 2.117 109 D HA 0.002 4.622 4.640 -0.032 0.000 0.197 109 D C 2.168 178.595 176.300 0.212 0.000 0.987 109 D CA 1.223 55.346 54.000 0.205 0.000 0.829 109 D CB -0.537 40.393 40.800 0.217 0.000 0.961 109 D HN 0.365 nan 8.370 nan 0.000 0.460 110 A N 0.686 123.619 122.820 0.189 0.000 1.908 110 A HA -0.174 4.126 4.320 -0.032 0.000 0.218 110 A C 2.382 180.071 177.584 0.175 0.000 1.181 110 A CA 1.050 53.186 52.037 0.166 0.000 0.627 110 A CB -0.767 18.299 19.000 0.110 0.000 0.818 110 A HN 0.222 nan 8.150 nan 0.000 0.445 111 I N -0.101 120.559 120.570 0.150 0.000 2.179 111 I HA -0.238 3.912 4.170 -0.032 0.000 0.242 111 I C 2.169 178.361 176.117 0.126 0.000 1.088 111 I CA 0.910 62.283 61.300 0.120 0.000 1.357 111 I CB -0.266 37.804 38.000 0.117 0.000 1.051 111 I HN 0.254 nan 8.210 nan 0.000 0.409 112 I N 0.279 120.970 120.570 0.201 0.000 2.226 112 I HA -0.314 3.837 4.170 -0.032 0.000 0.245 112 I C 2.603 178.913 176.117 0.321 0.000 1.100 112 I CA 1.870 63.348 61.300 0.297 0.000 1.374 112 I CB -1.599 36.603 38.000 0.338 0.000 1.057 112 I HN 0.356 nan 8.210 nan 0.000 0.413 113 H N 1.082 120.277 119.070 0.208 0.000 2.293 113 H HA -0.111 4.425 4.556 -0.033 0.000 0.300 113 H C 2.212 177.623 175.328 0.137 0.000 1.082 113 H CA 2.137 58.298 56.048 0.189 0.000 1.308 113 H CB -0.157 29.674 29.762 0.116 0.000 1.375 113 H HN 0.005 nan 8.280 nan 0.000 0.495 114 V N 0.772 120.751 119.914 0.108 0.000 2.332 114 V HA -0.281 3.820 4.120 -0.032 0.000 0.248 114 V C 2.730 178.780 176.094 -0.073 0.000 1.055 114 V CA 1.934 64.230 62.300 -0.006 0.000 1.038 114 V CB -0.715 31.128 31.823 0.033 0.000 0.651 114 V HN 0.408 nan 8.190 nan 0.000 0.450 115 L N -1.072 120.097 121.223 -0.089 0.000 2.012 115 L HA -0.211 4.109 4.340 -0.032 0.000 0.210 115 L C 2.691 179.493 176.870 -0.113 0.000 1.073 115 L CA 1.714 56.419 54.840 -0.226 0.000 0.748 115 L CB -0.908 40.598 42.059 -0.921 0.000 0.891 115 L HN 0.398 nan 8.230 nan 0.000 0.431 116 H N -1.232 117.872 119.070 0.056 0.000 2.352 116 H HA -0.164 4.372 4.556 -0.034 0.000 0.299 116 H C 2.618 177.905 175.328 -0.069 0.000 1.097 116 H CA 1.815 57.923 56.048 0.101 0.000 1.311 116 H CB -0.125 29.696 29.762 0.098 0.000 1.377 116 H HN 0.266 nan 8.280 nan 0.000 0.504 117 S N 0.248 115.886 115.700 -0.104 0.000 2.368 117 S HA -0.086 4.364 4.470 -0.032 0.000 0.224 117 S C 1.901 176.395 174.600 -0.176 0.000 1.029 117 S CA 1.056 59.148 58.200 -0.179 0.000 0.988 117 S CB 0.129 63.165 63.200 -0.273 0.000 0.838 117 S HN 0.378 nan 8.310 nan 0.000 0.462 118 K N -0.464 119.776 120.400 -0.267 0.000 2.365 118 K HA 0.074 4.374 4.320 -0.032 0.000 0.197 118 K C 0.092 176.271 176.600 -0.701 0.000 1.042 118 K CA 0.622 56.593 56.287 -0.527 0.000 0.987 118 K CB 0.063 32.111 32.500 -0.754 0.000 0.779 118 K HN 0.510 nan 8.250 nan 0.000 0.484 119 H N 0.318 119.362 119.070 -0.044 0.000 2.716 119 H HA 0.179 4.715 4.556 -0.033 0.000 0.230 119 H C -2.656 172.708 175.328 0.059 0.000 1.401 119 H CA -1.874 54.170 56.048 -0.007 0.000 1.168 119 H CB 0.401 30.142 29.762 -0.034 0.000 1.935 119 H HN 0.054 nan 8.280 nan 0.000 0.538 120 P HA 0.052 nan 4.420 nan 0.000 0.267 120 P C 1.199 178.579 177.300 0.133 0.000 1.205 120 P CA 1.121 64.302 63.100 0.136 0.000 0.765 120 P CB 1.169 32.902 31.700 0.055 0.000 0.828 121 G N 3.052 111.952 108.800 0.165 0.000 2.179 121 G HA2 -0.261 3.679 3.960 -0.032 0.000 0.260 121 G HA3 -0.261 3.679 3.960 -0.032 0.000 0.260 121 G C 0.521 175.496 174.900 0.126 0.000 0.977 121 G CA 0.522 45.694 45.100 0.121 0.000 0.641 121 G HN 0.574 nan 8.290 nan 0.000 0.533 122 D N -1.182 119.321 120.400 0.170 0.000 2.501 122 D HA 0.366 4.986 4.640 -0.032 0.000 0.224 122 D C -0.290 176.131 176.300 0.201 0.000 1.202 122 D CA -0.516 53.573 54.000 0.149 0.000 0.829 122 D CB -0.040 40.840 40.800 0.133 0.000 1.023 122 D HN 0.147 nan 8.370 nan 0.000 0.499 123 F N 0.770 120.730 119.950 0.016 0.000 2.691 123 F HA 0.603 5.109 4.527 -0.035 0.000 0.371 123 F C 0.340 176.144 175.800 0.006 0.000 1.159 123 F CA -1.147 56.808 58.000 -0.075 0.000 1.174 123 F CB 0.457 39.294 39.000 -0.272 0.000 1.419 123 F HN -0.109 nan 8.300 nan 0.000 0.514 124 G N 1.998 110.783 108.800 -0.025 0.000 2.634 124 G HA2 0.391 4.332 3.960 -0.032 0.000 0.255 124 G HA3 0.391 4.332 3.960 -0.032 0.000 0.255 124 G C 0.880 175.665 174.900 -0.191 0.000 1.205 124 G CA -0.092 44.968 45.100 -0.068 0.000 0.884 124 G HN 0.854 nan 8.290 nan 0.000 0.549 125 A N 0.400 123.151 122.820 -0.114 0.000 1.917 125 A HA -0.161 4.140 4.320 -0.032 0.000 0.219 125 A C 2.086 179.590 177.584 -0.134 0.000 1.182 125 A CA 2.486 54.449 52.037 -0.123 0.000 0.633 125 A CB -0.581 18.378 19.000 -0.068 0.000 0.819 125 A HN 0.726 nan 8.150 nan 0.000 0.448 126 D N 0.358 120.700 120.400 -0.095 0.000 2.097 126 D HA -0.019 4.601 4.640 -0.032 0.000 0.197 126 D C 1.895 178.143 176.300 -0.087 0.000 0.984 126 D CA 1.620 55.577 54.000 -0.073 0.000 0.826 126 D CB -0.994 39.782 40.800 -0.040 0.000 0.973 126 D HN 0.401 nan 8.370 nan 0.000 0.460 127 A N 0.499 123.263 122.820 -0.093 0.000 1.883 127 A HA -0.292 4.009 4.320 -0.032 0.000 0.217 127 A C 2.314 179.825 177.584 -0.121 0.000 1.186 127 A CA 2.248 54.267 52.037 -0.030 0.000 0.624 127 A CB -1.059 17.997 19.000 0.094 0.000 0.822 127 A HN 0.389 nan 8.150 nan 0.000 0.444 128 Q N -0.739 118.739 119.800 -0.536 0.000 2.050 128 Q HA -0.126 4.194 4.340 -0.032 0.000 0.202 128 Q C 2.103 178.014 176.000 -0.148 0.000 0.980 128 Q CA 1.774 57.249 55.803 -0.546 0.000 0.840 128 Q CB -0.596 27.773 28.738 -0.616 0.000 0.898 128 Q HN 0.583 nan 8.270 nan 0.000 0.424 129 G N 0.310 109.032 108.800 -0.130 0.000 2.469 129 G HA2 -0.306 3.634 3.960 -0.032 0.000 0.219 129 G HA3 -0.306 3.634 3.960 -0.032 0.000 0.219 129 G C 1.422 176.280 174.900 -0.069 0.000 1.150 129 G CA 1.113 46.167 45.100 -0.077 0.000 0.763 129 G HN 0.523 nan 8.290 nan 0.000 0.561 130 A N 0.092 122.871 122.820 -0.068 0.000 1.855 130 A HA 0.084 4.384 4.320 -0.032 0.000 0.215 130 A C 2.335 179.875 177.584 -0.074 0.000 1.191 130 A CA 2.230 54.209 52.037 -0.097 0.000 0.613 130 A CB -0.425 18.534 19.000 -0.069 0.000 0.829 130 A HN 0.359 nan 8.150 nan 0.000 0.442 131 M N 0.289 119.912 119.600 0.039 0.000 2.108 131 M HA -0.120 4.340 4.480 -0.032 0.000 0.261 131 M C 1.973 178.314 176.300 0.068 0.000 1.066 131 M CA 2.457 57.819 55.300 0.102 0.000 1.107 131 M CB -1.100 31.665 32.600 0.276 0.000 1.356 131 M HN 0.396 nan 8.290 nan 0.000 0.406 132 T N 0.242 114.832 114.554 0.059 0.000 2.708 132 T HA -0.145 4.185 4.350 -0.032 0.000 0.266 132 T C 1.848 176.552 174.700 0.007 0.000 1.037 132 T CA 1.609 63.740 62.100 0.051 0.000 1.146 132 T CB -0.181 68.713 68.868 0.043 0.000 0.865 132 T HN 0.425 nan 8.240 nan 0.000 0.435 133 K N 0.911 121.281 120.400 -0.051 0.000 2.063 133 K HA -0.057 4.244 4.320 -0.032 0.000 0.208 133 K C 2.611 179.146 176.600 -0.108 0.000 1.048 133 K CA 1.299 57.527 56.287 -0.098 0.000 0.928 133 K CB -0.283 32.110 32.500 -0.179 0.000 0.713 133 K HN 0.295 nan 8.250 nan 0.000 0.442 134 A N 1.148 123.882 122.820 -0.143 0.000 1.898 134 A HA -0.106 4.194 4.320 -0.032 0.000 0.216 134 A C 2.089 179.710 177.584 0.062 0.000 1.181 134 A CA 1.129 53.104 52.037 -0.103 0.000 0.620 134 A CB -0.500 18.438 19.000 -0.103 0.000 0.819 134 A HN 0.155 nan 8.150 nan 0.000 0.442 135 L N -0.729 120.530 121.223 0.059 0.000 2.093 135 L HA -0.185 4.136 4.340 -0.032 0.000 0.208 135 L C 2.570 179.545 176.870 0.175 0.000 1.085 135 L CA 1.516 56.430 54.840 0.123 0.000 0.755 135 L CB -0.577 41.545 42.059 0.105 0.000 0.904 135 L HN 0.465 nan 8.230 nan 0.000 0.435 136 E N 0.033 120.292 120.200 0.099 0.000 2.077 136 E HA -0.266 4.065 4.350 -0.032 0.000 0.193 136 E C 2.101 178.746 176.600 0.075 0.000 0.989 136 E CA 1.122 57.565 56.400 0.071 0.000 0.800 136 E CB -0.182 29.537 29.700 0.033 0.000 0.746 136 E HN 0.246 nan 8.360 nan 0.000 0.452 137 L N 0.729 122.009 121.223 0.096 0.000 2.012 137 L HA -0.187 4.134 4.340 -0.032 0.000 0.210 137 L C 2.139 179.118 176.870 0.182 0.000 1.073 137 L CA 1.606 56.528 54.840 0.136 0.000 0.748 137 L CB -0.599 41.562 42.059 0.172 0.000 0.891 137 L HN 0.098 nan 8.230 nan 0.000 0.431 138 F N 0.574 120.548 119.950 0.039 0.000 2.043 138 F HA -0.310 4.217 4.527 0.000 0.000 0.297 138 F C 2.774 178.506 175.800 -0.112 0.000 1.121 138 F CA 2.358 60.310 58.000 -0.079 0.000 1.199 138 F CB -0.572 38.383 39.000 -0.075 0.000 0.968 138 F HN 0.076 nan 8.300 nan 0.000 0.478 139 R N 0.200 120.633 120.500 -0.111 0.000 2.096 139 R HA -0.275 4.046 4.340 -0.032 0.000 0.240 139 R C 2.198 178.350 176.300 -0.246 0.000 1.139 139 R CA 2.141 58.095 56.100 -0.243 0.000 0.952 139 R CB -0.715 29.565 30.300 -0.034 0.000 0.854 139 R HN 0.431 nan 8.270 nan 0.000 0.436 140 N N -0.000 118.628 118.700 -0.120 0.000 2.188 140 N HA -0.129 4.591 4.740 -0.032 0.000 0.184 140 N C 0.989 176.432 175.510 -0.112 0.000 1.018 140 N CA 1.662 54.656 53.050 -0.092 0.000 0.858 140 N CB -0.036 38.434 38.487 -0.030 0.000 0.989 140 N HN 0.218 nan 8.380 nan 0.000 0.426 141 D N -0.192 120.139 120.400 -0.114 0.000 2.149 141 D HA -0.014 4.607 4.640 -0.032 0.000 0.201 141 D C 1.883 178.062 176.300 -0.202 0.000 0.972 141 D CA 0.554 54.499 54.000 -0.092 0.000 0.835 141 D CB -0.078 40.738 40.800 0.025 0.000 0.966 141 D HN 0.375 nan 8.370 nan 0.000 0.476 142 I N 1.038 121.378 120.570 -0.384 0.000 2.226 142 I HA -0.245 3.906 4.170 -0.032 0.000 0.245 142 I C 2.417 178.258 176.117 -0.460 0.000 1.100 142 I CA 0.960 61.961 61.300 -0.499 0.000 1.374 142 I CB -0.214 37.319 38.000 -0.778 0.000 1.057 142 I HN -0.073 nan 8.210 nan 0.000 0.413 143 A N 0.831 123.422 122.820 -0.383 0.000 1.940 143 A HA -0.206 4.095 4.320 -0.032 0.000 0.219 143 A C 2.547 180.090 177.584 -0.067 0.000 1.176 143 A CA 1.933 53.829 52.037 -0.235 0.000 0.631 143 A CB -0.805 18.102 19.000 -0.154 0.000 0.814 143 A HN 0.449 nan 8.150 nan 0.000 0.446 144 A N -0.186 122.595 122.820 -0.066 0.000 1.902 144 A HA -0.164 4.137 4.320 -0.032 0.000 0.217 144 A C 2.089 179.692 177.584 0.031 0.000 1.181 144 A CA 1.820 53.850 52.037 -0.010 0.000 0.623 144 A CB -0.344 18.648 19.000 -0.014 0.000 0.818 144 A HN 0.384 nan 8.150 nan 0.000 0.443 145 K N -1.036 119.379 120.400 0.024 0.000 2.097 145 K HA -0.107 4.194 4.320 -0.032 0.000 0.205 145 K C 1.821 178.553 176.600 0.220 0.000 1.050 145 K CA 1.190 57.530 56.287 0.089 0.000 0.938 145 K CB -0.668 31.870 32.500 0.064 0.000 0.718 145 K HN 0.585 nan 8.250 nan 0.000 0.442 146 Y N 1.828 122.135 120.300 0.011 0.000 2.181 146 Y HA -0.173 4.354 4.550 -0.039 0.000 0.288 146 Y C 2.532 178.473 175.900 0.068 0.000 1.146 146 Y CA 0.929 59.078 58.100 0.082 0.000 1.164 146 Y CB -0.591 37.942 38.460 0.122 0.000 0.982 146 Y HN 0.097 nan 8.280 nan 0.000 0.515 147 K N 0.576 121.094 120.400 0.196 0.000 2.026 147 K HA -0.254 4.046 4.320 -0.032 0.000 0.208 147 K C 2.170 178.814 176.600 0.073 0.000 1.048 147 K CA 1.784 58.131 56.287 0.100 0.000 0.929 147 K CB -0.234 32.301 32.500 0.059 0.000 0.713 147 K HN 0.383 nan 8.250 nan 0.000 0.439 148 E N 0.569 120.812 120.200 0.071 0.000 2.097 148 E HA -0.222 4.109 4.350 -0.032 0.000 0.196 148 E C 1.776 178.402 176.600 0.043 0.000 1.000 148 E CA 1.517 57.946 56.400 0.048 0.000 0.804 148 E CB -0.096 29.630 29.700 0.044 0.000 0.740 148 E HN 0.399 nan 8.360 nan 0.000 0.454 149 L N -0.456 120.803 121.223 0.059 0.000 2.554 149 L HA 0.151 4.472 4.340 -0.032 0.000 0.226 149 L C 1.494 178.392 176.870 0.046 0.000 1.137 149 L CA 0.352 55.215 54.840 0.037 0.000 0.863 149 L CB -0.078 41.989 42.059 0.013 0.000 0.985 149 L HN 0.422 nan 8.230 nan 0.000 0.451 150 G N 0.717 109.550 108.800 0.056 0.000 2.249 150 G HA2 -0.351 3.590 3.960 -0.032 0.000 0.273 150 G HA3 -0.351 3.590 3.960 -0.032 0.000 0.273 150 G C 0.019 174.942 174.900 0.038 0.000 1.036 150 G CA 0.005 45.126 45.100 0.035 0.000 0.824 150 G HN 0.255 nan 8.290 nan 0.000 0.504 151 F N 1.174 121.054 119.950 -0.116 0.000 2.404 151 F HA 0.677 5.170 4.527 -0.056 0.000 0.345 151 F C 0.383 176.090 175.800 -0.155 0.000 1.110 151 F CA -0.778 57.096 58.000 -0.210 0.000 1.130 151 F CB 1.042 39.772 39.000 -0.450 0.000 1.129 151 F HN 0.170 nan 8.300 nan 0.000 0.500 152 Q N 0.000 119.176 119.800 -1.040 0.000 2.315 152 Q HA 0.000 4.321 4.340 -0.032 0.000 0.214 152 Q CA 0.000 55.330 55.803 -0.789 0.000 1.022 152 Q CB 0.000 28.497 28.738 -0.402 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481