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 1u7r_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.042 176.094 -0.086 0.000 1.182 1 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 1 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 2 L N 3.658 124.816 121.223 -0.110 0.000 2.280 2 L HA 0.806 5.147 4.340 0.003 0.000 0.287 2 L C 0.667 177.495 176.870 -0.071 0.000 1.023 2 L CA 0.225 54.909 54.840 -0.260 0.000 0.819 2 L CB 1.682 43.252 42.059 -0.815 0.000 1.212 2 L HN 0.486 nan 8.230 nan 0.000 0.420 3 S N 0.691 116.352 115.700 -0.064 0.000 2.624 3 S HA 0.196 4.667 4.470 0.003 0.000 0.263 3 S C 1.048 175.739 174.600 0.151 0.000 1.287 3 S CA -0.359 57.870 58.200 0.049 0.000 0.990 3 S CB 1.208 64.418 63.200 0.018 0.000 0.950 3 S HN 0.651 nan 8.310 nan 0.000 0.561 4 E N 1.504 121.821 120.200 0.196 0.000 2.118 4 E HA -0.042 4.310 4.350 0.003 0.000 0.195 4 E C 2.010 178.719 176.600 0.182 0.000 0.992 4 E CA 1.933 58.479 56.400 0.243 0.000 0.804 4 E CB -1.194 28.595 29.700 0.149 0.000 0.741 4 E HN 0.845 nan 8.360 nan 0.000 0.458 5 G N 0.257 109.117 108.800 0.099 0.000 2.440 5 G HA2 -0.304 3.658 3.960 0.003 0.000 0.218 5 G HA3 -0.304 3.658 3.960 0.003 0.000 0.218 5 G C 1.480 176.412 174.900 0.053 0.000 1.154 5 G CA 0.904 46.043 45.100 0.066 0.000 0.767 5 G HN 0.382 nan 8.290 nan 0.000 0.552 6 E N -0.532 119.667 120.200 -0.001 0.000 2.106 6 E HA -0.103 4.249 4.350 0.003 0.000 0.192 6 E C 2.196 178.756 176.600 -0.067 0.000 0.984 6 E CA 0.551 56.899 56.400 -0.086 0.000 0.806 6 E CB -0.182 29.387 29.700 -0.219 0.000 0.750 6 E HN 0.716 nan 8.360 nan 0.000 0.458 7 W N 1.549 122.873 121.300 0.040 0.000 2.363 7 W HA -0.170 4.492 4.660 0.003 0.000 0.296 7 W C 2.385 178.938 176.519 0.057 0.000 1.212 7 W CA 0.687 58.057 57.345 0.041 0.000 1.260 7 W CB 0.011 29.490 29.460 0.031 0.000 1.131 7 W HN 0.119 nan 8.180 nan 0.000 0.530 8 Q N 0.096 120.058 119.800 0.271 0.000 2.119 8 Q HA -0.178 4.164 4.340 0.003 0.000 0.201 8 Q C 2.179 178.297 176.000 0.196 0.000 0.972 8 Q CA 1.301 57.223 55.803 0.198 0.000 0.847 8 Q CB -0.523 28.295 28.738 0.134 0.000 0.903 8 Q HN 0.407 nan 8.270 nan 0.000 0.433 9 L N -0.204 121.114 121.223 0.157 0.000 2.056 9 L HA -0.173 4.169 4.340 0.003 0.000 0.207 9 L C 2.335 179.352 176.870 0.245 0.000 1.078 9 L CA 0.688 55.636 54.840 0.180 0.000 0.749 9 L CB -0.465 41.663 42.059 0.115 0.000 0.901 9 L HN 0.099 nan 8.230 nan 0.000 0.433 10 V N 0.291 120.333 119.914 0.213 0.000 2.287 10 V HA -0.304 3.817 4.120 0.003 0.000 0.248 10 V C 2.348 178.604 176.094 0.271 0.000 1.053 10 V CA 1.790 64.232 62.300 0.237 0.000 1.027 10 V CB -0.374 31.573 31.823 0.206 0.000 0.646 10 V HN 0.364 nan 8.190 nan 0.000 0.447 11 L N -0.848 120.535 121.223 0.267 0.000 2.217 11 L HA -0.126 4.216 4.340 0.003 0.000 0.211 11 L C 2.522 179.524 176.870 0.221 0.000 1.107 11 L CA 1.479 56.464 54.840 0.242 0.000 0.783 11 L CB -0.753 41.420 42.059 0.189 0.000 0.919 11 L HN 0.469 nan 8.230 nan 0.000 0.442 12 H N -0.233 118.915 119.070 0.130 0.000 2.321 12 H HA -0.178 4.380 4.556 0.003 0.000 0.300 12 H C 2.157 177.505 175.328 0.034 0.000 1.087 12 H CA 2.091 58.185 56.048 0.076 0.000 1.319 12 H CB -0.107 29.700 29.762 0.076 0.000 1.379 12 H HN 0.028 nan 8.280 nan 0.000 0.501 13 V N 0.444 120.350 119.914 -0.014 0.000 2.515 13 V HA -0.170 3.951 4.120 0.003 0.000 0.250 13 V C 2.129 178.076 176.094 -0.246 0.000 1.058 13 V CA 1.746 63.926 62.300 -0.199 0.000 1.064 13 V CB -0.629 31.150 31.823 -0.073 0.000 0.675 13 V HN 0.690 nan 8.190 nan 0.000 0.461 14 W N 0.461 121.635 121.300 -0.211 0.000 2.363 14 W HA -0.207 4.454 4.660 0.003 0.000 0.296 14 W C 2.348 178.720 176.519 -0.246 0.000 1.212 14 W CA 1.829 59.050 57.345 -0.208 0.000 1.260 14 W CB -0.321 29.081 29.460 -0.097 0.000 1.131 14 W HN 0.425 nan 8.180 nan 0.000 0.530 15 A N 0.721 123.465 122.820 -0.127 0.000 1.978 15 A HA -0.226 4.096 4.320 0.003 0.000 0.220 15 A C 1.972 179.341 177.584 -0.358 0.000 1.170 15 A CA 1.667 53.585 52.037 -0.200 0.000 0.636 15 A CB -0.602 18.318 19.000 -0.134 0.000 0.810 15 A HN 0.098 nan 8.150 nan 0.000 0.448 16 K N -0.213 119.879 120.400 -0.512 0.000 2.057 16 K HA -0.039 4.283 4.320 0.003 0.000 0.206 16 K C 1.974 178.168 176.600 -0.677 0.000 1.050 16 K CA 1.252 57.168 56.287 -0.618 0.000 0.935 16 K CB -1.053 30.840 32.500 -1.012 0.000 0.715 16 K HN 0.358 nan 8.250 nan 0.000 0.439 17 V N 2.089 121.440 119.914 -0.939 0.000 2.332 17 V HA -0.233 3.889 4.120 0.003 0.000 0.248 17 V C 2.016 177.574 176.094 -0.894 0.000 1.055 17 V CA 1.799 63.298 62.300 -1.335 0.000 1.038 17 V CB -0.511 30.355 31.823 -1.596 0.000 0.651 17 V HN 0.393 nan 8.190 nan 0.000 0.450 18 E N -0.019 119.790 120.200 -0.651 0.000 2.409 18 E HA -0.090 4.261 4.350 0.003 0.000 0.198 18 E C 2.165 178.633 176.600 -0.219 0.000 1.024 18 E CA 0.798 56.982 56.400 -0.359 0.000 0.861 18 E CB -0.222 29.336 29.700 -0.237 0.000 0.788 18 E HN 0.638 nan 8.360 nan 0.000 0.521 19 A N 1.333 124.031 122.820 -0.205 0.000 2.067 19 A HA -0.132 4.190 4.320 0.003 0.000 0.219 19 A C 0.978 178.542 177.584 -0.034 0.000 1.158 19 A CA 1.093 53.077 52.037 -0.089 0.000 0.661 19 A CB 0.292 19.258 19.000 -0.057 0.000 0.801 19 A HN 0.120 nan 8.150 nan 0.000 0.452 20 D N -1.555 118.834 120.400 -0.018 0.000 2.752 20 D HA 0.272 4.913 4.640 0.003 0.000 0.242 20 D C 0.599 176.947 176.300 0.079 0.000 1.295 20 D CA -0.248 53.786 54.000 0.057 0.000 0.846 20 D CB 0.314 41.178 40.800 0.105 0.000 1.454 20 D HN -0.128 nan 8.370 nan 0.000 0.535 21 V N 1.829 121.721 119.914 -0.036 0.000 2.295 21 V HA -0.164 3.958 4.120 0.003 0.000 0.246 21 V C 2.618 178.714 176.094 0.004 0.000 1.049 21 V CA 2.242 64.501 62.300 -0.069 0.000 1.024 21 V CB -0.699 31.082 31.823 -0.069 0.000 0.648 21 V HN 0.574 nan 8.190 nan 0.000 0.447 22 A N 0.597 123.423 122.820 0.010 0.000 1.877 22 A HA -0.110 4.212 4.320 0.003 0.000 0.216 22 A C 2.421 180.005 177.584 -0.000 0.000 1.186 22 A CA 2.067 54.109 52.037 0.008 0.000 0.620 22 A CB -1.256 17.746 19.000 0.004 0.000 0.822 22 A HN 0.532 nan 8.150 nan 0.000 0.443 23 G N -1.445 107.355 108.800 0.000 0.000 2.402 23 G HA2 -0.186 3.775 3.960 0.003 0.000 0.216 23 G HA3 -0.186 3.775 3.960 0.003 0.000 0.216 23 G C 1.365 176.212 174.900 -0.087 0.000 1.162 23 G CA 1.232 46.298 45.100 -0.056 0.000 0.777 23 G HN 0.685 nan 8.290 nan 0.000 0.539 24 H N 0.157 119.167 119.070 -0.101 0.000 2.353 24 H HA 0.020 4.578 4.556 0.003 0.000 0.300 24 H C 2.820 178.087 175.328 -0.101 0.000 1.090 24 H CA 1.468 57.447 56.048 -0.115 0.000 1.327 24 H CB -0.278 29.382 29.762 -0.170 0.000 1.383 24 H HN 0.357 nan 8.280 nan 0.000 0.508 25 G N -0.058 108.766 108.800 0.040 0.000 2.408 25 G HA2 -0.237 3.725 3.960 0.003 0.000 0.217 25 G HA3 -0.237 3.725 3.960 0.003 0.000 0.217 25 G C 1.452 176.319 174.900 -0.056 0.000 1.150 25 G CA 0.510 45.609 45.100 -0.002 0.000 0.776 25 G HN 0.392 nan 8.290 nan 0.000 0.542 26 Q N 0.178 119.937 119.800 -0.067 0.000 2.061 26 Q HA -0.131 4.210 4.340 0.003 0.000 0.204 26 Q C 2.210 178.134 176.000 -0.127 0.000 0.984 26 Q CA 1.585 57.322 55.803 -0.110 0.000 0.846 26 Q CB -0.119 28.562 28.738 -0.094 0.000 0.902 26 Q HN 0.322 nan 8.270 nan 0.000 0.421 27 D N 0.311 120.649 120.400 -0.103 0.000 2.144 27 D HA -0.095 4.546 4.640 0.003 0.000 0.200 27 D C 1.797 178.047 176.300 -0.084 0.000 0.978 27 D CA 0.841 54.785 54.000 -0.094 0.000 0.833 27 D CB -0.103 40.635 40.800 -0.102 0.000 0.961 27 D HN 0.239 nan 8.370 nan 0.000 0.470 28 I N 0.382 120.909 120.570 -0.073 0.000 2.179 28 I HA -0.225 3.947 4.170 0.003 0.000 0.242 28 I C 2.304 178.308 176.117 -0.189 0.000 1.088 28 I CA 0.752 62.013 61.300 -0.065 0.000 1.357 28 I CB -0.087 37.904 38.000 -0.015 0.000 1.051 28 I HN -0.022 nan 8.210 nan 0.000 0.409 29 L N 0.166 121.213 121.223 -0.294 0.000 2.093 29 L HA -0.185 4.157 4.340 0.003 0.000 0.208 29 L C 2.496 178.923 176.870 -0.739 0.000 1.085 29 L CA 1.308 55.758 54.840 -0.649 0.000 0.755 29 L CB -0.449 41.220 42.059 -0.650 0.000 0.904 29 L HN 0.216 nan 8.230 nan 0.000 0.435 30 I N -0.271 120.086 120.570 -0.356 0.000 2.226 30 I HA -0.295 3.877 4.170 0.003 0.000 0.245 30 I C 2.823 178.853 176.117 -0.145 0.000 1.100 30 I CA 1.002 62.200 61.300 -0.169 0.000 1.374 30 I CB -0.271 37.671 38.000 -0.096 0.000 1.057 30 I HN 0.231 nan 8.210 nan 0.000 0.413 31 R N 1.498 121.906 120.500 -0.153 0.000 2.073 31 R HA -0.199 4.143 4.340 0.003 0.000 0.234 31 R C 2.158 178.381 176.300 -0.129 0.000 1.134 31 R CA 1.647 57.666 56.100 -0.135 0.000 0.952 31 R CB -0.905 29.333 30.300 -0.103 0.000 0.850 31 R HN 0.275 nan 8.270 nan 0.000 0.433 32 L N -0.284 120.836 121.223 -0.172 0.000 2.012 32 L HA -0.081 4.261 4.340 0.003 0.000 0.210 32 L C 1.791 178.667 176.870 0.010 0.000 1.073 32 L CA 1.840 56.626 54.840 -0.089 0.000 0.748 32 L CB -0.661 41.260 42.059 -0.230 0.000 0.891 32 L HN 0.158 nan 8.230 nan 0.000 0.431 33 F N 0.105 120.038 119.950 -0.029 0.000 2.325 33 F HA -0.083 4.445 4.527 0.003 0.000 0.299 33 F C 2.744 178.499 175.800 -0.073 0.000 1.090 33 F CA 1.215 59.191 58.000 -0.040 0.000 1.392 33 F CB -1.532 37.431 39.000 -0.062 0.000 1.053 33 F HN 0.262 nan 8.300 nan 0.000 0.521 34 K N -0.779 119.660 120.400 0.066 0.000 2.137 34 K HA 0.028 4.350 4.320 0.003 0.000 0.202 34 K C 2.004 178.525 176.600 -0.132 0.000 1.052 34 K CA 1.371 57.640 56.287 -0.030 0.000 0.961 34 K CB -0.914 31.553 32.500 -0.055 0.000 0.741 34 K HN 0.184 nan 8.250 nan 0.000 0.452 35 S N 0.239 115.809 115.700 -0.216 0.000 2.414 35 S HA 0.053 4.524 4.470 0.003 0.000 0.227 35 S C 0.441 174.528 174.600 -0.854 0.000 1.022 35 S CA 0.578 58.478 58.200 -0.501 0.000 0.958 35 S CB -0.239 62.650 63.200 -0.520 0.000 0.797 35 S HN 0.680 nan 8.310 nan 0.000 0.493 36 H N -0.173 118.782 119.070 -0.191 0.000 2.429 36 H HA 0.249 4.807 4.556 0.003 0.000 0.231 36 H C -2.453 172.831 175.328 -0.073 0.000 1.416 36 H CA -1.571 54.322 56.048 -0.258 0.000 1.443 36 H CB 0.831 30.270 29.762 -0.538 0.000 1.591 36 H HN 0.164 nan 8.280 nan 0.000 0.507 37 P HA -0.174 nan 4.420 nan 0.000 0.225 37 P C 1.741 179.074 177.300 0.054 0.000 1.148 37 P CA 0.966 64.093 63.100 0.045 0.000 0.779 37 P CB 0.387 32.089 31.700 0.003 0.000 0.780 38 E N 0.084 120.326 120.200 0.070 0.000 2.265 38 E HA -0.179 4.173 4.350 0.003 0.000 0.196 38 E C 1.362 178.005 176.600 0.072 0.000 0.996 38 E CA 1.974 58.435 56.400 0.100 0.000 0.832 38 E CB -1.654 28.160 29.700 0.191 0.000 0.756 38 E HN 0.321 nan 8.360 nan 0.000 0.491 39 T N -0.516 114.034 114.554 -0.006 0.000 2.962 39 T HA -0.097 4.254 4.350 0.003 0.000 0.270 39 T C 1.883 176.751 174.700 0.280 0.000 1.088 39 T CA 0.699 62.815 62.100 0.027 0.000 1.127 39 T CB -0.276 68.657 68.868 0.108 0.000 0.883 39 T HN 0.053 nan 8.240 nan 0.000 0.493 40 L N 1.769 123.057 121.223 0.109 0.000 2.265 40 L HA 0.085 4.427 4.340 0.003 0.000 0.215 40 L C 2.329 179.201 176.870 0.004 0.000 1.117 40 L CA 1.359 56.120 54.840 -0.131 0.000 0.782 40 L CB -0.871 40.994 42.059 -0.323 0.000 0.914 40 L HN 0.400 nan 8.230 nan 0.000 0.441 41 E N -1.026 119.192 120.200 0.029 0.000 2.338 41 E HA -0.173 4.178 4.350 0.003 0.000 0.197 41 E C 1.447 178.026 176.600 -0.036 0.000 1.007 41 E CA 0.399 56.798 56.400 -0.001 0.000 0.849 41 E CB 0.004 29.733 29.700 0.047 0.000 0.774 41 E HN 0.330 nan 8.360 nan 0.000 0.506 42 K N 0.187 120.555 120.400 -0.055 0.000 2.486 42 K HA 0.033 4.355 4.320 0.003 0.000 0.194 42 K C -0.148 176.070 176.600 -0.637 0.000 1.033 42 K CA 0.427 56.523 56.287 -0.319 0.000 1.004 42 K CB 0.135 32.395 32.500 -0.401 0.000 0.798 42 K HN 0.089 nan 8.250 nan 0.000 0.495 43 F N 0.776 120.658 119.950 -0.114 0.000 2.443 43 F HA 0.168 4.696 4.527 0.002 0.000 0.369 43 F C 0.674 176.272 175.800 -0.337 0.000 1.090 43 F CA -0.917 56.928 58.000 -0.257 0.000 1.129 43 F CB 1.342 40.174 39.000 -0.280 0.000 1.367 43 F HN -0.167 nan 8.300 nan 0.000 0.465 44 D N 1.168 121.470 120.400 -0.164 0.000 2.221 44 D HA -0.133 4.508 4.640 0.003 0.000 0.204 44 D C 2.056 178.260 176.300 -0.160 0.000 0.982 44 D CA 1.204 55.114 54.000 -0.149 0.000 0.857 44 D CB 0.161 40.912 40.800 -0.081 0.000 0.934 44 D HN 0.534 nan 8.370 nan 0.000 0.475 45 R N -0.296 120.055 120.500 -0.248 0.000 2.700 45 R HA 0.290 4.632 4.340 0.003 0.000 0.399 45 R C 0.421 176.581 176.300 -0.234 0.000 1.115 45 R CA -0.199 55.802 56.100 -0.166 0.000 1.058 45 R CB -1.189 29.051 30.300 -0.101 0.000 1.389 45 R HN 0.077 nan 8.270 nan 0.000 0.582 46 F N 0.032 119.919 119.950 -0.105 0.000 2.712 46 F HA 0.148 4.677 4.527 0.002 0.000 0.297 46 F C 2.124 177.761 175.800 -0.272 0.000 1.114 46 F CA 0.093 57.969 58.000 -0.207 0.000 1.305 46 F CB 0.634 39.398 39.000 -0.394 0.000 1.086 46 F HN 0.341 nan 8.300 nan 0.000 0.599 47 K N 0.069 120.358 120.400 -0.185 0.000 2.362 47 K HA -0.118 4.204 4.320 0.003 0.000 0.200 47 K C 0.515 176.937 176.600 -0.297 0.000 1.046 47 K CA 1.750 57.861 56.287 -0.295 0.000 0.952 47 K CB -0.687 31.600 32.500 -0.356 0.000 0.753 47 K HN 0.335 nan 8.250 nan 0.000 0.466 48 H N 0.383 119.448 119.070 -0.009 0.000 2.529 48 H HA 0.265 4.822 4.556 0.002 0.000 0.277 48 H C -0.272 175.058 175.328 0.004 0.000 1.004 48 H CA -0.565 55.481 56.048 -0.004 0.000 1.167 48 H CB 0.207 29.969 29.762 -0.001 0.000 1.445 48 H HN -0.013 nan 8.280 nan 0.000 0.554 49 L N 1.029 122.303 121.223 0.086 0.000 2.360 49 L HA 0.044 4.385 4.340 0.003 0.000 0.276 49 L C 1.040 177.926 176.870 0.027 0.000 1.121 49 L CA -0.207 54.668 54.840 0.059 0.000 0.845 49 L CB 1.182 43.266 42.059 0.043 0.000 1.143 49 L HN 0.003 nan 8.230 nan 0.000 0.452 50 K N 0.157 120.573 120.400 0.027 0.000 2.334 50 K HA 0.103 4.425 4.320 0.003 0.000 0.195 50 K C 0.540 177.144 176.600 0.007 0.000 1.045 50 K CA 0.710 57.008 56.287 0.019 0.000 1.004 50 K CB 0.497 33.010 32.500 0.021 0.000 0.837 50 K HN 0.921 nan 8.250 nan 0.000 0.510 51 T N -3.121 111.435 114.554 0.004 0.000 2.868 51 T HA 0.350 4.701 4.350 0.003 0.000 0.306 51 T C 0.691 175.388 174.700 -0.006 0.000 1.224 51 T CA -0.706 61.392 62.100 -0.002 0.000 1.012 51 T CB 2.056 70.922 68.868 -0.003 0.000 1.221 51 T HN 0.036 nan 8.240 nan 0.000 0.499 52 E N 0.717 120.911 120.200 -0.010 0.000 2.118 52 E HA -0.141 4.211 4.350 0.003 0.000 0.195 52 E C 2.207 178.795 176.600 -0.021 0.000 0.992 52 E CA 1.504 57.895 56.400 -0.016 0.000 0.804 52 E CB -0.435 29.253 29.700 -0.020 0.000 0.741 52 E HN 0.773 nan 8.360 nan 0.000 0.458 53 A N 0.988 123.797 122.820 -0.018 0.000 1.933 53 A HA -0.208 4.114 4.320 0.003 0.000 0.218 53 A C 1.912 179.486 177.584 -0.017 0.000 1.175 53 A CA 1.502 53.528 52.037 -0.019 0.000 0.628 53 A CB -0.432 18.559 19.000 -0.014 0.000 0.814 53 A HN 0.306 nan 8.150 nan 0.000 0.444 54 E N -0.672 119.522 120.200 -0.010 0.000 2.110 54 E HA -0.175 4.177 4.350 0.003 0.000 0.193 54 E C 2.050 178.640 176.600 -0.017 0.000 0.988 54 E CA 1.356 57.753 56.400 -0.005 0.000 0.804 54 E CB -0.259 29.447 29.700 0.008 0.000 0.745 54 E HN 0.668 nan 8.360 nan 0.000 0.458 55 M N 0.390 119.973 119.600 -0.029 0.000 2.175 55 M HA -0.154 4.327 4.480 0.003 0.000 0.264 55 M C 2.272 178.525 176.300 -0.079 0.000 1.063 55 M CA 1.163 56.424 55.300 -0.066 0.000 1.119 55 M CB -0.049 32.520 32.600 -0.050 0.000 1.377 55 M HN -0.144 nan 8.290 nan 0.000 0.415 56 K N 0.713 121.080 120.400 -0.056 0.000 2.217 56 K HA 0.028 4.350 4.320 0.003 0.000 0.202 56 K C 1.508 178.082 176.600 -0.044 0.000 1.051 56 K CA 1.263 57.516 56.287 -0.057 0.000 0.952 56 K CB -0.100 32.371 32.500 -0.048 0.000 0.736 56 K HN 0.250 nan 8.250 nan 0.000 0.453 57 A N -0.273 122.529 122.820 -0.030 0.000 2.251 57 A HA 0.120 4.442 4.320 0.003 0.000 0.209 57 A C 0.685 178.264 177.584 -0.007 0.000 1.187 57 A CA 0.159 52.187 52.037 -0.016 0.000 0.823 57 A CB -0.176 18.820 19.000 -0.007 0.000 0.846 57 A HN 0.212 nan 8.150 nan 0.000 0.486 58 S N 0.191 115.879 115.700 -0.020 0.000 2.455 58 S HA 0.113 4.585 4.470 0.003 0.000 0.278 58 S C 0.930 175.539 174.600 0.014 0.000 1.216 58 S CA -0.169 58.034 58.200 0.004 0.000 1.055 58 S CB 0.551 63.736 63.200 -0.025 0.000 0.939 58 S HN 0.548 nan 8.310 nan 0.000 0.494 59 E N 3.178 123.407 120.200 0.048 0.000 2.110 59 E HA -0.187 4.165 4.350 0.003 0.000 0.193 59 E C 1.100 177.765 176.600 0.107 0.000 0.988 59 E CA 1.308 57.744 56.400 0.060 0.000 0.804 59 E CB -0.035 29.701 29.700 0.061 0.000 0.745 59 E HN 0.860 nan 8.360 nan 0.000 0.458 60 D N 0.413 120.915 120.400 0.169 0.000 2.117 60 D HA -0.170 4.471 4.640 0.003 0.000 0.197 60 D C 2.083 178.590 176.300 0.345 0.000 0.987 60 D CA 0.758 54.947 54.000 0.315 0.000 0.829 60 D CB -0.156 40.879 40.800 0.392 0.000 0.961 60 D HN 0.251 nan 8.370 nan 0.000 0.460 61 L N 0.103 121.343 121.223 0.027 0.000 2.093 61 L HA -0.123 4.218 4.340 0.003 0.000 0.208 61 L C 2.313 179.126 176.870 -0.095 0.000 1.085 61 L CA 1.366 55.957 54.840 -0.415 0.000 0.755 61 L CB -0.260 41.346 42.059 -0.756 0.000 0.904 61 L HN -0.040 nan 8.230 nan 0.000 0.435 62 K N 0.006 120.390 120.400 -0.027 0.000 2.057 62 K HA -0.232 4.090 4.320 0.003 0.000 0.207 62 K C 2.109 178.749 176.600 0.068 0.000 1.049 62 K CA 1.632 57.922 56.287 0.006 0.000 0.931 62 K CB 0.031 32.535 32.500 0.006 0.000 0.714 62 K HN 0.286 nan 8.250 nan 0.000 0.440 63 K N -0.524 119.949 120.400 0.122 0.000 2.057 63 K HA -0.143 4.179 4.320 0.003 0.000 0.207 63 K C 2.124 178.817 176.600 0.155 0.000 1.049 63 K CA 1.477 57.842 56.287 0.130 0.000 0.931 63 K CB -0.222 32.364 32.500 0.144 0.000 0.714 63 K HN 0.349 nan 8.250 nan 0.000 0.440 64 H N -0.516 118.622 119.070 0.115 0.000 2.352 64 H HA -0.095 4.463 4.556 0.003 0.000 0.299 64 H C 2.274 177.645 175.328 0.073 0.000 1.097 64 H CA 1.386 57.515 56.048 0.135 0.000 1.311 64 H CB -0.080 29.807 29.762 0.209 0.000 1.377 64 H HN 0.383 nan 8.280 nan 0.000 0.504 65 G N 0.476 109.362 108.800 0.144 0.000 2.440 65 G HA2 -0.228 3.734 3.960 0.003 0.000 0.218 65 G HA3 -0.228 3.734 3.960 0.003 0.000 0.218 65 G C 1.914 176.855 174.900 0.068 0.000 1.154 65 G CA 1.144 46.281 45.100 0.062 0.000 0.767 65 G HN 0.239 nan 8.290 nan 0.000 0.552 66 V N 0.753 120.706 119.914 0.065 0.000 2.343 66 V HA -0.172 3.950 4.120 0.003 0.000 0.247 66 V C 3.133 179.269 176.094 0.069 0.000 1.051 66 V CA 2.307 64.641 62.300 0.056 0.000 1.036 66 V CB -0.918 30.931 31.823 0.044 0.000 0.654 66 V HN 0.379 nan 8.190 nan 0.000 0.451 67 T N 0.050 114.644 114.554 0.067 0.000 2.684 67 T HA -0.174 4.178 4.350 0.003 0.000 0.267 67 T C 1.951 176.709 174.700 0.095 0.000 1.036 67 T CA 1.743 63.882 62.100 0.064 0.000 1.148 67 T CB -0.219 68.660 68.868 0.019 0.000 0.863 67 T HN 0.275 nan 8.240 nan 0.000 0.436 68 V N 1.409 121.394 119.914 0.119 0.000 2.295 68 V HA -0.090 4.032 4.120 0.003 0.000 0.246 68 V C 2.452 178.620 176.094 0.123 0.000 1.049 68 V CA 1.492 63.871 62.300 0.133 0.000 1.024 68 V CB -0.581 31.331 31.823 0.149 0.000 0.648 68 V HN 0.448 nan 8.190 nan 0.000 0.447 69 L N -0.604 120.704 121.223 0.141 0.000 2.217 69 L HA -0.106 4.236 4.340 0.003 0.000 0.211 69 L C 2.557 179.577 176.870 0.250 0.000 1.107 69 L CA 1.414 56.397 54.840 0.237 0.000 0.783 69 L CB -0.887 41.266 42.059 0.156 0.000 0.919 69 L HN 0.361 nan 8.230 nan 0.000 0.442 70 T N 0.139 114.782 114.554 0.149 0.000 2.737 70 T HA -0.134 4.217 4.350 0.003 0.000 0.265 70 T C 2.059 176.811 174.700 0.086 0.000 1.038 70 T CA 1.384 63.557 62.100 0.122 0.000 1.144 70 T CB -0.122 68.796 68.868 0.082 0.000 0.866 70 T HN 0.432 nan 8.240 nan 0.000 0.434 71 A N 1.204 124.065 122.820 0.068 0.000 1.898 71 A HA 0.014 4.336 4.320 0.003 0.000 0.216 71 A C 2.236 179.798 177.584 -0.035 0.000 1.181 71 A CA 1.218 53.276 52.037 0.035 0.000 0.620 71 A CB -0.803 18.233 19.000 0.062 0.000 0.819 71 A HN 0.396 nan 8.150 nan 0.000 0.442 72 L N 0.179 121.359 121.223 -0.071 0.000 2.046 72 L HA 0.001 4.343 4.340 0.003 0.000 0.208 72 L C 2.390 179.023 176.870 -0.394 0.000 1.077 72 L CA 2.293 56.967 54.840 -0.277 0.000 0.747 72 L CB -1.101 40.795 42.059 -0.271 0.000 0.896 72 L HN 0.301 nan 8.230 nan 0.000 0.432 73 G N -1.007 107.641 108.800 -0.252 0.000 2.440 73 G HA2 -0.279 3.682 3.960 0.003 0.000 0.218 73 G HA3 -0.279 3.682 3.960 0.003 0.000 0.218 73 G C 1.610 176.354 174.900 -0.260 0.000 1.154 73 G CA 0.848 45.696 45.100 -0.420 0.000 0.767 73 G HN 0.636 nan 8.290 nan 0.000 0.552 74 A N 0.560 123.318 122.820 -0.103 0.000 1.933 74 A HA 0.048 4.370 4.320 0.003 0.000 0.218 74 A C 2.404 179.937 177.584 -0.085 0.000 1.175 74 A CA 1.289 53.288 52.037 -0.064 0.000 0.628 74 A CB -0.317 18.674 19.000 -0.014 0.000 0.814 74 A HN 0.397 nan 8.150 nan 0.000 0.444 75 I N -0.482 120.023 120.570 -0.108 0.000 2.163 75 I HA -0.240 3.932 4.170 0.003 0.000 0.240 75 I C 2.354 178.426 176.117 -0.076 0.000 1.081 75 I CA 1.118 62.383 61.300 -0.059 0.000 1.353 75 I CB -0.311 37.634 38.000 -0.091 0.000 1.054 75 I HN 0.280 nan 8.210 nan 0.000 0.407 76 L N 0.417 121.508 121.223 -0.220 0.000 2.083 76 L HA -0.218 4.124 4.340 0.003 0.000 0.209 76 L C 2.380 179.136 176.870 -0.190 0.000 1.083 76 L CA 1.437 56.177 54.840 -0.166 0.000 0.752 76 L CB -0.560 41.255 42.059 -0.408 0.000 0.899 76 L HN 0.185 nan 8.230 nan 0.000 0.433 77 K N -0.186 120.090 120.400 -0.207 0.000 2.362 77 K HA -0.110 4.212 4.320 0.003 0.000 0.200 77 K C 1.666 178.146 176.600 -0.199 0.000 1.046 77 K CA 0.632 56.820 56.287 -0.165 0.000 0.952 77 K CB 0.089 32.525 32.500 -0.105 0.000 0.753 77 K HN 0.123 nan 8.250 nan 0.000 0.466 78 K N 0.848 121.131 120.400 -0.195 0.000 2.459 78 K HA 0.014 4.336 4.320 0.003 0.000 0.193 78 K C -0.027 176.351 176.600 -0.370 0.000 1.030 78 K CA 0.340 56.516 56.287 -0.184 0.000 1.026 78 K CB 0.129 32.596 32.500 -0.054 0.000 0.809 78 K HN 0.086 nan 8.250 nan 0.000 0.504 79 K N -0.049 119.869 120.400 -0.804 0.000 3.148 79 K HA -0.253 4.069 4.320 0.003 0.000 0.267 79 K C 0.696 176.640 176.600 -1.094 0.000 0.996 79 K CA 0.298 55.448 56.287 -1.894 0.000 0.737 79 K CB -1.962 29.619 32.500 -1.533 0.000 1.308 79 K HN 0.486 nan 8.250 nan 0.000 0.470 80 G N -0.467 107.959 108.800 -0.622 0.000 2.234 80 G HA2 -0.300 3.662 3.960 0.003 0.000 0.235 80 G HA3 -0.300 3.662 3.960 0.003 0.000 0.235 80 G C -0.145 174.228 174.900 -0.879 0.000 0.997 80 G CA 0.265 45.044 45.100 -0.535 0.000 0.623 80 G HN 0.551 nan 8.290 nan 0.000 0.514 81 H N 1.242 120.052 119.070 -0.433 0.000 2.640 81 H HA 0.477 5.035 4.556 0.003 0.000 0.220 81 H C 1.223 176.452 175.328 -0.165 0.000 1.852 81 H CA 0.388 56.265 56.048 -0.284 0.000 1.275 81 H CB -0.530 29.115 29.762 -0.195 0.000 1.675 81 H HN 0.770 nan 8.280 nan 0.000 0.523 82 H N -0.759 118.315 119.070 0.007 0.000 2.662 82 H HA 0.129 4.686 4.556 0.003 0.000 0.268 82 H C 1.190 176.531 175.328 0.022 0.000 1.152 82 H CA -0.023 56.031 56.048 0.011 0.000 1.072 82 H CB 0.628 30.399 29.762 0.015 0.000 1.660 82 H HN 0.358 nan 8.280 nan 0.000 0.584 83 E N 2.754 123.073 120.200 0.198 0.000 2.070 83 E HA -0.195 4.157 4.350 0.003 0.000 0.197 83 E C 2.285 178.948 176.600 0.105 0.000 1.004 83 E CA 2.135 58.626 56.400 0.151 0.000 0.805 83 E CB -0.246 29.503 29.700 0.082 0.000 0.744 83 E HN 0.525 nan 8.360 nan 0.000 0.451 84 A N -0.186 122.685 122.820 0.084 0.000 2.014 84 A HA -0.084 4.237 4.320 0.003 0.000 0.218 84 A C 1.897 179.518 177.584 0.061 0.000 1.163 84 A CA 1.508 53.581 52.037 0.060 0.000 0.652 84 A CB -0.395 18.631 19.000 0.044 0.000 0.808 84 A HN 0.275 nan 8.150 nan 0.000 0.449 85 E N -0.496 119.749 120.200 0.075 0.000 2.122 85 E HA 0.024 4.376 4.350 0.003 0.000 0.190 85 E C 1.848 178.483 176.600 0.058 0.000 0.977 85 E CA 0.380 56.818 56.400 0.063 0.000 0.820 85 E CB -0.147 29.590 29.700 0.061 0.000 0.770 85 E HN 0.438 nan 8.360 nan 0.000 0.462 86 L N 0.913 122.168 121.223 0.053 0.000 2.209 86 L HA 0.015 4.357 4.340 0.003 0.000 0.207 86 L C 2.044 178.928 176.870 0.024 0.000 1.094 86 L CA 1.364 56.209 54.840 0.007 0.000 0.790 86 L CB -0.260 41.742 42.059 -0.094 0.000 0.932 86 L HN 0.093 nan 8.230 nan 0.000 0.447 87 K N 0.620 121.047 120.400 0.046 0.000 2.032 87 K HA -0.136 4.186 4.320 0.003 0.000 0.209 87 K C -0.613 176.023 176.600 0.059 0.000 1.048 87 K CA 1.725 58.041 56.287 0.049 0.000 0.927 87 K CB -0.752 31.776 32.500 0.048 0.000 0.712 87 K HN 0.217 nan 8.250 nan 0.000 0.441 88 P HA -0.120 nan 4.420 nan 0.000 0.219 88 P C 1.263 178.628 177.300 0.108 0.000 1.150 88 P CA 0.748 63.891 63.100 0.072 0.000 0.814 88 P CB 0.043 31.783 31.700 0.065 0.000 0.787 89 L N -0.211 121.079 121.223 0.112 0.000 2.056 89 L HA -0.026 4.316 4.340 0.003 0.000 0.207 89 L C 2.293 179.279 176.870 0.192 0.000 1.078 89 L CA 1.823 56.754 54.840 0.151 0.000 0.749 89 L CB -1.429 40.671 42.059 0.068 0.000 0.901 89 L HN -0.121 nan 8.230 nan 0.000 0.433 90 A N -0.934 121.966 122.820 0.133 0.000 1.908 90 A HA -0.316 4.006 4.320 0.003 0.000 0.218 90 A C 2.297 180.014 177.584 0.222 0.000 1.181 90 A CA 1.947 54.127 52.037 0.238 0.000 0.627 90 A CB -0.768 18.328 19.000 0.159 0.000 0.818 90 A HN 0.630 nan 8.150 nan 0.000 0.445 91 Q N 0.402 120.273 119.800 0.118 0.000 2.061 91 Q HA -0.200 4.142 4.340 0.003 0.000 0.204 91 Q C 2.259 178.238 176.000 -0.035 0.000 0.984 91 Q CA 2.798 58.621 55.803 0.033 0.000 0.846 91 Q CB -0.250 28.501 28.738 0.021 0.000 0.902 91 Q HN 0.793 nan 8.270 nan 0.000 0.421 92 S N -1.067 114.648 115.700 0.024 0.000 2.371 92 S HA -0.165 4.306 4.470 0.003 0.000 0.224 92 S C 1.570 175.992 174.600 -0.296 0.000 1.029 92 S CA 1.232 59.338 58.200 -0.158 0.000 0.978 92 S CB -0.559 62.612 63.200 -0.047 0.000 0.833 92 S HN 0.530 nan 8.310 nan 0.000 0.466 93 H N 1.659 120.712 119.070 -0.028 0.000 2.462 93 H HA 0.440 4.997 4.556 0.003 0.000 0.292 93 H C 2.346 177.534 175.328 -0.233 0.000 1.049 93 H CA 0.958 57.051 56.048 0.075 0.000 1.334 93 H CB -0.431 29.521 29.762 0.317 0.000 1.404 93 H HN 0.584 nan 8.280 nan 0.000 0.544 94 A N -0.159 122.453 122.820 -0.347 0.000 1.878 94 A HA -0.093 4.229 4.320 0.003 0.000 0.213 94 A C 2.369 179.465 177.584 -0.815 0.000 1.192 94 A CA 1.747 53.224 52.037 -0.933 0.000 0.619 94 A CB -0.604 17.953 19.000 -0.738 0.000 0.837 94 A HN 0.523 nan 8.150 nan 0.000 0.446 95 T N -3.488 110.779 114.554 -0.479 0.000 3.040 95 T HA 0.162 4.514 4.350 0.003 0.000 0.252 95 T C 1.727 176.211 174.700 -0.360 0.000 1.064 95 T CA 1.190 63.062 62.100 -0.380 0.000 1.110 95 T CB 0.132 68.859 68.868 -0.236 0.000 0.921 95 T HN 0.391 nan 8.240 nan 0.000 0.480 96 K N -0.287 119.852 120.400 -0.435 0.000 2.216 96 K HA 0.100 4.422 4.320 0.003 0.000 0.207 96 K C 2.199 178.560 176.600 -0.398 0.000 1.041 96 K CA 0.200 56.226 56.287 -0.435 0.000 0.966 96 K CB 0.180 32.343 32.500 -0.562 0.000 0.955 96 K HN 0.283 nan 8.250 nan 0.000 0.468 97 H N 1.321 120.230 119.070 -0.268 0.000 2.512 97 H HA 0.156 4.714 4.556 0.003 0.000 0.279 97 H C -0.087 175.096 175.328 -0.242 0.000 0.999 97 H CA 0.537 56.425 56.048 -0.267 0.000 1.283 97 H CB 0.296 29.845 29.762 -0.355 0.000 1.421 97 H HN 0.111 nan 8.280 nan 0.000 0.554 98 K N 0.773 121.009 120.400 -0.273 0.000 3.619 98 K HA -0.127 4.195 4.320 0.003 0.000 0.275 98 K C -0.818 175.727 176.600 -0.091 0.000 0.993 98 K CA 0.232 56.288 56.287 -0.385 0.000 0.787 98 K CB -1.464 30.862 32.500 -0.290 0.000 1.431 98 K HN 0.216 nan 8.250 nan 0.000 0.451 99 I N 2.630 123.227 120.570 0.046 0.000 2.306 99 I HA 0.199 4.370 4.170 0.003 0.000 0.288 99 I C -1.503 174.801 176.117 0.312 0.000 1.036 99 I CA -2.634 58.808 61.300 0.237 0.000 1.221 99 I CB 0.561 38.818 38.000 0.428 0.000 1.385 99 I HN 0.025 nan 8.210 nan 0.000 0.472 100 P HA 0.161 nan 4.420 nan 0.000 0.272 100 P C 1.226 178.541 177.300 0.025 0.000 1.223 100 P CA -0.350 62.752 63.100 0.002 0.000 0.784 100 P CB 1.437 32.947 31.700 -0.317 0.000 0.923 101 I N 1.875 122.447 120.570 0.003 0.000 2.264 101 I HA -0.260 3.912 4.170 0.003 0.000 0.248 101 I C 2.234 178.267 176.117 -0.141 0.000 1.111 101 I CA 1.958 63.201 61.300 -0.095 0.000 1.382 101 I CB -1.368 36.535 38.000 -0.162 0.000 1.060 101 I HN 0.553 nan 8.210 nan 0.000 0.418 102 K N 0.426 120.694 120.400 -0.220 0.000 2.152 102 K HA -0.222 4.100 4.320 0.003 0.000 0.206 102 K C 2.070 178.298 176.600 -0.620 0.000 1.048 102 K CA 1.537 57.580 56.287 -0.408 0.000 0.933 102 K CB -0.601 31.657 32.500 -0.403 0.000 0.721 102 K HN 0.143 nan 8.250 nan 0.000 0.447 103 Y N 1.730 121.747 120.300 -0.471 0.000 2.293 103 Y HA 0.018 4.569 4.550 0.002 0.000 0.291 103 Y C 2.117 177.980 175.900 -0.062 0.000 1.137 103 Y CA 0.110 58.043 58.100 -0.277 0.000 1.202 103 Y CB -0.485 38.014 38.460 0.066 0.000 0.990 103 Y HN -0.019 nan 8.280 nan 0.000 0.537 104 L N -0.507 120.794 121.223 0.130 0.000 2.141 104 L HA -0.185 4.157 4.340 0.003 0.000 0.209 104 L C 2.136 179.067 176.870 0.102 0.000 1.094 104 L CA 1.299 56.227 54.840 0.145 0.000 0.763 104 L CB -0.548 41.563 42.059 0.087 0.000 0.908 104 L HN 0.187 nan 8.230 nan 0.000 0.437 105 E N 0.024 120.213 120.200 -0.019 0.000 2.051 105 E HA -0.201 4.151 4.350 0.003 0.000 0.192 105 E C 2.176 178.859 176.600 0.139 0.000 0.991 105 E CA 1.244 57.655 56.400 0.019 0.000 0.799 105 E CB -0.123 29.537 29.700 -0.066 0.000 0.748 105 E HN 0.307 nan 8.360 nan 0.000 0.449 106 F N 0.714 120.648 119.950 -0.027 0.000 2.126 106 F HA -0.148 4.381 4.527 0.003 0.000 0.299 106 F C 2.303 178.108 175.800 0.008 0.000 1.096 106 F CA 0.608 58.515 58.000 -0.154 0.000 1.255 106 F CB -0.795 37.943 39.000 -0.436 0.000 0.997 106 F HN 0.039 nan 8.300 nan 0.000 0.479 107 I N -0.914 119.806 120.570 0.250 0.000 2.439 107 I HA -0.246 3.926 4.170 0.003 0.000 0.251 107 I C 2.229 178.446 176.117 0.167 0.000 1.139 107 I CA 0.804 62.215 61.300 0.184 0.000 1.438 107 I CB -0.193 37.916 38.000 0.182 0.000 1.085 107 I HN -0.004 nan 8.210 nan 0.000 0.427 108 S N 0.660 116.466 115.700 0.177 0.000 2.368 108 S HA -0.227 4.244 4.470 0.003 0.000 0.225 108 S C 1.702 176.407 174.600 0.176 0.000 1.030 108 S CA 1.580 59.878 58.200 0.163 0.000 0.999 108 S CB -0.281 63.015 63.200 0.159 0.000 0.844 108 S HN 0.528 nan 8.310 nan 0.000 0.459 109 E N 1.316 121.629 120.200 0.190 0.000 2.077 109 E HA -0.096 4.256 4.350 0.003 0.000 0.193 109 E C 2.343 179.062 176.600 0.199 0.000 0.989 109 E CA 1.007 57.524 56.400 0.196 0.000 0.800 109 E CB -0.266 29.563 29.700 0.215 0.000 0.746 109 E HN 0.516 nan 8.360 nan 0.000 0.452 110 A N 1.126 124.049 122.820 0.173 0.000 1.902 110 A HA -0.177 4.144 4.320 0.003 0.000 0.217 110 A C 2.179 179.866 177.584 0.172 0.000 1.181 110 A CA 1.080 53.202 52.037 0.142 0.000 0.623 110 A CB -0.586 18.457 19.000 0.070 0.000 0.818 110 A HN 0.138 nan 8.150 nan 0.000 0.443 111 I N -0.000 120.664 120.570 0.158 0.000 2.127 111 I HA -0.259 3.913 4.170 0.003 0.000 0.241 111 I C 2.207 178.437 176.117 0.188 0.000 1.075 111 I CA 1.065 62.458 61.300 0.156 0.000 1.334 111 I CB -0.296 37.801 38.000 0.162 0.000 1.040 111 I HN 0.251 nan 8.210 nan 0.000 0.405 112 I N 0.134 120.855 120.570 0.251 0.000 2.226 112 I HA -0.328 3.844 4.170 0.003 0.000 0.245 112 I C 2.607 178.935 176.117 0.352 0.000 1.100 112 I CA 1.748 63.267 61.300 0.363 0.000 1.374 112 I CB -1.685 36.508 38.000 0.323 0.000 1.057 112 I HN 0.438 nan 8.210 nan 0.000 0.413 113 H N 1.271 120.455 119.070 0.191 0.000 2.290 113 H HA -0.126 4.432 4.556 0.004 0.000 0.298 113 H C 2.237 177.648 175.328 0.138 0.000 1.087 113 H CA 2.204 58.347 56.048 0.159 0.000 1.291 113 H CB 0.119 29.938 29.762 0.094 0.000 1.369 113 H HN 0.105 nan 8.280 nan 0.000 0.492 114 V N 1.018 121.006 119.914 0.123 0.000 2.358 114 V HA -0.222 3.900 4.120 0.003 0.000 0.246 114 V C 2.884 178.953 176.094 -0.041 0.000 1.047 114 V CA 1.167 63.466 62.300 -0.002 0.000 1.035 114 V CB -0.553 31.302 31.823 0.055 0.000 0.658 114 V HN 0.209 nan 8.190 nan 0.000 0.452 115 L N -0.385 120.837 121.223 -0.001 0.000 2.083 115 L HA -0.169 4.173 4.340 0.003 0.000 0.209 115 L C 2.417 179.272 176.870 -0.024 0.000 1.083 115 L CA 2.082 56.855 54.840 -0.112 0.000 0.752 115 L CB -1.125 40.592 42.059 -0.571 0.000 0.899 115 L HN 0.460 nan 8.230 nan 0.000 0.433 116 H N -1.722 117.423 119.070 0.125 0.000 2.395 116 H HA -0.089 4.469 4.556 0.003 0.000 0.299 116 H C 2.515 177.842 175.328 -0.003 0.000 1.070 116 H CA 1.497 57.697 56.048 0.254 0.000 1.356 116 H CB 0.180 30.101 29.762 0.265 0.000 1.401 116 H HN 0.269 nan 8.280 nan 0.000 0.524 117 S N -0.234 115.352 115.700 -0.189 0.000 2.368 117 S HA -0.111 4.361 4.470 0.003 0.000 0.225 117 S C 2.094 176.501 174.600 -0.323 0.000 1.030 117 S CA 1.251 59.281 58.200 -0.285 0.000 0.999 117 S CB -0.059 62.934 63.200 -0.345 0.000 0.844 117 S HN 0.495 nan 8.310 nan 0.000 0.459 118 R N -0.836 119.427 120.500 -0.395 0.000 2.173 118 R HA 0.137 4.478 4.340 0.003 0.000 0.208 118 R C 0.332 176.130 176.300 -0.838 0.000 1.035 118 R CA 0.719 56.432 56.100 -0.645 0.000 1.004 118 R CB 0.037 29.824 30.300 -0.856 0.000 0.917 118 R HN 0.518 nan 8.270 nan 0.000 0.462 119 H N -0.339 118.656 119.070 -0.126 0.000 2.674 119 H HA 0.185 4.743 4.556 0.003 0.000 0.235 119 H C -1.957 173.343 175.328 -0.047 0.000 1.330 119 H CA -1.589 54.413 56.048 -0.076 0.000 1.052 119 H CB 0.957 30.673 29.762 -0.077 0.000 1.954 119 H HN 0.084 nan 8.280 nan 0.000 0.566 120 P HA -0.100 nan 4.420 nan 0.000 0.218 120 P C 1.739 179.069 177.300 0.051 0.000 1.149 120 P CA 1.159 64.160 63.100 -0.166 0.000 0.817 120 P CB -0.033 31.456 31.700 -0.351 0.000 0.785 121 G N -0.425 108.412 108.800 0.062 0.000 2.679 121 G HA2 -0.114 3.848 3.960 0.003 0.000 0.212 121 G HA3 -0.114 3.848 3.960 0.003 0.000 0.212 121 G C 0.945 175.936 174.900 0.152 0.000 1.137 121 G CA 0.351 45.506 45.100 0.092 0.000 0.787 121 G HN 0.231 nan 8.290 nan 0.000 0.534 122 D N -0.957 119.573 120.400 0.216 0.000 2.479 122 D HA 0.146 4.787 4.640 0.003 0.000 0.218 122 D C -0.651 175.889 176.300 0.401 0.000 1.177 122 D CA -0.303 53.874 54.000 0.295 0.000 0.830 122 D CB 0.675 41.624 40.800 0.249 0.000 1.014 122 D HN 0.211 nan 8.370 nan 0.000 0.503 123 F N 1.310 121.348 119.950 0.146 0.000 2.541 123 F HA 0.352 4.881 4.527 0.003 0.000 0.368 123 F C 0.606 176.524 175.800 0.197 0.000 1.530 123 F CA -0.806 57.297 58.000 0.172 0.000 1.102 123 F CB 0.446 39.564 39.000 0.197 0.000 1.382 123 F HN -0.207 nan 8.300 nan 0.000 0.541 124 G N 0.562 109.421 108.800 0.097 0.000 2.516 124 G HA2 0.391 4.353 3.960 0.003 0.000 0.276 124 G HA3 0.391 4.353 3.960 0.003 0.000 0.276 124 G C 1.133 175.957 174.900 -0.127 0.000 1.390 124 G CA 0.024 45.130 45.100 0.011 0.000 1.050 124 G HN 0.462 nan 8.290 nan 0.000 0.519 125 A N -0.589 122.174 122.820 -0.096 0.000 1.883 125 A HA -0.106 4.216 4.320 0.003 0.000 0.217 125 A C 2.025 179.530 177.584 -0.130 0.000 1.186 125 A CA 2.418 54.380 52.037 -0.126 0.000 0.624 125 A CB -0.595 18.359 19.000 -0.077 0.000 0.822 125 A HN 0.508 nan 8.150 nan 0.000 0.444 126 D N -0.174 120.176 120.400 -0.083 0.000 2.117 126 D HA -0.001 4.641 4.640 0.003 0.000 0.198 126 D C 2.238 178.492 176.300 -0.076 0.000 0.982 126 D CA 1.505 55.464 54.000 -0.068 0.000 0.828 126 D CB -0.488 40.290 40.800 -0.037 0.000 0.967 126 D HN 0.425 nan 8.370 nan 0.000 0.464 127 A N 0.721 123.503 122.820 -0.064 0.000 1.933 127 A HA -0.216 4.106 4.320 0.003 0.000 0.218 127 A C 2.114 179.594 177.584 -0.173 0.000 1.175 127 A CA 1.335 53.368 52.037 -0.006 0.000 0.628 127 A CB -0.563 18.542 19.000 0.175 0.000 0.814 127 A HN 0.203 nan 8.150 nan 0.000 0.444 128 Q N -0.804 118.681 119.800 -0.526 0.000 2.084 128 Q HA -0.115 4.227 4.340 0.003 0.000 0.202 128 Q C 2.228 178.094 176.000 -0.223 0.000 0.978 128 Q CA 1.227 56.654 55.803 -0.625 0.000 0.844 128 Q CB -0.434 27.929 28.738 -0.625 0.000 0.898 128 Q HN 0.690 nan 8.270 nan 0.000 0.426 129 G N 0.667 109.366 108.800 -0.167 0.000 2.418 129 G HA2 -0.241 3.721 3.960 0.003 0.000 0.217 129 G HA3 -0.241 3.721 3.960 0.003 0.000 0.217 129 G C 1.481 176.324 174.900 -0.095 0.000 1.158 129 G CA 0.884 45.920 45.100 -0.106 0.000 0.771 129 G HN 0.420 nan 8.290 nan 0.000 0.545 130 A N 0.315 123.079 122.820 -0.094 0.000 1.877 130 A HA -0.005 4.317 4.320 0.003 0.000 0.216 130 A C 2.332 179.856 177.584 -0.100 0.000 1.186 130 A CA 2.293 54.254 52.037 -0.126 0.000 0.620 130 A CB -0.388 18.557 19.000 -0.091 0.000 0.822 130 A HN 0.385 nan 8.150 nan 0.000 0.443 131 M N 0.419 120.038 119.600 0.032 0.000 2.117 131 M HA -0.102 4.379 4.480 0.003 0.000 0.262 131 M C 1.457 177.796 176.300 0.065 0.000 1.065 131 M CA 1.712 57.082 55.300 0.117 0.000 1.114 131 M CB -0.728 32.107 32.600 0.391 0.000 1.361 131 M HN 0.399 nan 8.290 nan 0.000 0.408 132 N N 0.395 119.118 118.700 0.040 0.000 2.104 132 N HA -0.157 4.585 4.740 0.003 0.000 0.190 132 N C 1.609 177.116 175.510 -0.004 0.000 1.024 132 N CA 1.476 54.544 53.050 0.030 0.000 0.853 132 N CB -0.326 38.163 38.487 0.003 0.000 1.008 132 N HN 0.488 nan 8.380 nan 0.000 0.424 133 K N 0.623 120.987 120.400 -0.060 0.000 2.057 133 K HA 0.044 4.366 4.320 0.003 0.000 0.206 133 K C 2.065 178.610 176.600 -0.093 0.000 1.050 133 K CA 1.107 57.341 56.287 -0.088 0.000 0.935 133 K CB -0.102 32.307 32.500 -0.153 0.000 0.715 133 K HN 0.119 nan 8.250 nan 0.000 0.439 134 A N 1.393 124.121 122.820 -0.154 0.000 1.902 134 A HA -0.124 4.198 4.320 0.003 0.000 0.217 134 A C 2.090 179.719 177.584 0.075 0.000 1.181 134 A CA 1.250 53.227 52.037 -0.100 0.000 0.623 134 A CB -0.580 18.326 19.000 -0.157 0.000 0.818 134 A HN 0.152 nan 8.150 nan 0.000 0.443 135 L N -1.048 120.213 121.223 0.063 0.000 2.109 135 L HA -0.149 4.193 4.340 0.003 0.000 0.207 135 L C 2.524 179.504 176.870 0.185 0.000 1.086 135 L CA 1.342 56.260 54.840 0.129 0.000 0.760 135 L CB -0.549 41.571 42.059 0.101 0.000 0.910 135 L HN 0.450 nan 8.230 nan 0.000 0.437 136 E N 0.127 120.387 120.200 0.099 0.000 2.072 136 E HA -0.250 4.102 4.350 0.003 0.000 0.191 136 E C 2.086 178.730 176.600 0.074 0.000 0.985 136 E CA 0.995 57.435 56.400 0.067 0.000 0.801 136 E CB -0.094 29.623 29.700 0.027 0.000 0.750 136 E HN 0.219 nan 8.360 nan 0.000 0.452 137 L N 0.625 121.911 121.223 0.105 0.000 2.012 137 L HA -0.167 4.174 4.340 0.003 0.000 0.210 137 L C 2.074 179.052 176.870 0.179 0.000 1.073 137 L CA 1.604 56.531 54.840 0.145 0.000 0.748 137 L CB -0.625 41.559 42.059 0.208 0.000 0.891 137 L HN 0.143 nan 8.230 nan 0.000 0.431 138 F N 0.374 120.344 119.950 0.033 0.000 2.065 138 F HA -0.290 4.239 4.527 0.003 0.000 0.298 138 F C 2.529 178.263 175.800 -0.110 0.000 1.112 138 F CA 1.985 59.930 58.000 -0.092 0.000 1.212 138 F CB -0.246 38.698 39.000 -0.093 0.000 0.975 138 F HN 0.006 nan 8.300 nan 0.000 0.476 139 R N 0.350 120.752 120.500 -0.163 0.000 2.075 139 R HA -0.159 4.183 4.340 0.003 0.000 0.232 139 R C 2.383 178.516 176.300 -0.279 0.000 1.126 139 R CA 1.580 57.486 56.100 -0.324 0.000 0.963 139 R CB -0.504 29.731 30.300 -0.108 0.000 0.858 139 R HN 0.346 nan 8.270 nan 0.000 0.435 140 K N 0.969 121.285 120.400 -0.140 0.000 2.026 140 K HA -0.182 4.140 4.320 0.003 0.000 0.208 140 K C 1.203 177.726 176.600 -0.129 0.000 1.048 140 K CA 2.007 58.230 56.287 -0.108 0.000 0.929 140 K CB 0.032 32.510 32.500 -0.038 0.000 0.713 140 K HN 0.005 nan 8.250 nan 0.000 0.439 141 D N 0.738 121.071 120.400 -0.111 0.000 2.149 141 D HA -0.115 4.527 4.640 0.003 0.000 0.201 141 D C 1.882 178.067 176.300 -0.192 0.000 0.972 141 D CA 0.750 54.702 54.000 -0.080 0.000 0.835 141 D CB -0.049 40.791 40.800 0.066 0.000 0.966 141 D HN 0.277 nan 8.370 nan 0.000 0.476 142 I N 0.677 121.016 120.570 -0.386 0.000 2.315 142 I HA -0.246 3.926 4.170 0.003 0.000 0.248 142 I C 2.106 177.920 176.117 -0.504 0.000 1.117 142 I CA 0.812 61.824 61.300 -0.480 0.000 1.404 142 I CB 0.085 37.636 38.000 -0.748 0.000 1.071 142 I HN -0.094 nan 8.210 nan 0.000 0.419 143 A N 0.548 123.085 122.820 -0.470 0.000 1.933 143 A HA -0.195 4.126 4.320 0.003 0.000 0.218 143 A C 2.455 179.962 177.584 -0.129 0.000 1.175 143 A CA 1.745 53.571 52.037 -0.352 0.000 0.628 143 A CB -0.864 17.985 19.000 -0.252 0.000 0.814 143 A HN 0.522 nan 8.150 nan 0.000 0.444 144 A N -0.145 122.614 122.820 -0.101 0.000 1.902 144 A HA -0.164 4.158 4.320 0.003 0.000 0.217 144 A C 2.116 179.708 177.584 0.013 0.000 1.181 144 A CA 1.804 53.822 52.037 -0.032 0.000 0.623 144 A CB -0.411 18.572 19.000 -0.028 0.000 0.818 144 A HN 0.553 nan 8.150 nan 0.000 0.443 145 K N -1.504 118.904 120.400 0.014 0.000 2.057 145 K HA -0.127 4.195 4.320 0.003 0.000 0.206 145 K C 1.881 178.596 176.600 0.192 0.000 1.050 145 K CA 1.431 57.766 56.287 0.080 0.000 0.935 145 K CB -0.388 32.151 32.500 0.065 0.000 0.715 145 K HN 0.499 nan 8.250 nan 0.000 0.439 146 Y N 1.923 122.232 120.300 0.015 0.000 2.102 146 Y HA -0.265 4.286 4.550 0.003 0.000 0.280 146 Y C 2.083 178.011 175.900 0.047 0.000 1.178 146 Y CA 1.219 59.364 58.100 0.075 0.000 1.146 146 Y CB -0.523 37.975 38.460 0.063 0.000 0.968 146 Y HN 0.023 nan 8.280 nan 0.000 0.504 147 K N -0.097 120.402 120.400 0.165 0.000 2.057 147 K HA -0.185 4.136 4.320 0.003 0.000 0.207 147 K C 1.966 178.601 176.600 0.059 0.000 1.049 147 K CA 1.603 57.932 56.287 0.071 0.000 0.931 147 K CB -0.233 32.284 32.500 0.029 0.000 0.714 147 K HN 0.403 nan 8.250 nan 0.000 0.440 148 E N 0.666 120.904 120.200 0.062 0.000 2.153 148 E HA -0.151 4.201 4.350 0.003 0.000 0.194 148 E C 1.578 178.203 176.600 0.043 0.000 0.988 148 E CA 0.814 57.240 56.400 0.044 0.000 0.811 148 E CB -0.001 29.723 29.700 0.040 0.000 0.746 148 E HN 0.257 nan 8.360 nan 0.000 0.466 149 L N -0.648 120.611 121.223 0.060 0.000 2.599 149 L HA 0.133 4.474 4.340 0.003 0.000 0.230 149 L C 1.357 178.249 176.870 0.035 0.000 1.141 149 L CA 0.351 55.214 54.840 0.039 0.000 0.877 149 L CB 0.131 42.210 42.059 0.032 0.000 1.009 149 L HN 0.279 nan 8.230 nan 0.000 0.447 150 G N -0.678 108.151 108.800 0.050 0.000 2.141 150 G HA2 -0.352 3.610 3.960 0.003 0.000 0.242 150 G HA3 -0.352 3.610 3.960 0.003 0.000 0.242 150 G C -0.092 174.858 174.900 0.083 0.000 0.982 150 G CA -0.200 44.927 45.100 0.044 0.000 0.662 150 G HN 0.267 nan 8.290 nan 0.000 0.527 151 Y N 1.484 121.743 120.300 -0.067 0.000 2.335 151 Y HA 0.627 5.179 4.550 0.003 0.000 0.339 151 Y C 0.618 176.493 175.900 -0.041 0.000 0.987 151 Y CA -1.406 56.626 58.100 -0.114 0.000 1.140 151 Y CB 1.334 39.630 38.460 -0.272 0.000 1.173 151 Y HN 0.116 nan 8.280 nan 0.000 0.486 152 Q N 5.183 124.747 119.800 -0.393 0.000 2.225 152 Q HA 0.285 4.627 4.340 0.003 0.000 0.259 152 Q C 0.401 176.089 176.000 -0.520 0.000 0.872 152 Q CA -0.044 55.560 55.803 -0.331 0.000 1.042 152 Q CB 0.948 29.583 28.738 -0.170 0.000 1.142 152 Q HN 0.938 nan 8.270 nan 0.000 0.463 153 G N 0.000 108.141 108.800 -1.099 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 153 G CA 0.000 44.655 45.100 -0.741 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925