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 1njk_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXQTQIKVRG YHLDVYQHVN NARYLEFLEE ARWDGLENSD SFQWXTAHNI DATA SEQUENCE AFVVVNININ YRRPAVLSDL LTITSQLQQL NGKSGILSQV ITLEPEGQVV DATA SEQUENCE ADALITFVCI DLKTQKALAL EGELREKLEQ XVK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.325 175.328 -0.005 0.000 0.993 0 H CA 0.000 56.047 56.048 -0.003 0.000 1.023 0 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 3 T N 1.717 116.258 114.554 -0.022 0.000 2.933 3 T HA 0.454 4.804 4.350 0.001 0.000 0.305 3 T C -1.262 173.409 174.700 -0.049 0.000 1.092 3 T CA -0.640 61.446 62.100 -0.024 0.000 1.008 3 T CB 1.849 70.709 68.868 -0.013 0.000 1.102 3 T HN 0.369 nan 8.240 nan 0.000 0.469 4 Q N 1.701 121.466 119.800 -0.058 0.000 2.342 4 Q HA 0.722 5.063 4.340 0.001 0.000 0.267 4 Q C -1.016 174.904 176.000 -0.132 0.000 1.038 4 Q CA -0.815 54.936 55.803 -0.087 0.000 0.832 4 Q CB 2.630 31.331 28.738 -0.062 0.000 1.323 4 Q HN 0.536 nan 8.270 nan 0.000 0.448 5 I N 1.704 122.146 120.570 -0.213 0.000 2.569 5 I HA 0.314 4.484 4.170 0.001 0.000 0.290 5 I C -0.808 175.138 176.117 -0.286 0.000 1.088 5 I CA -0.973 60.137 61.300 -0.316 0.000 1.047 5 I CB 2.142 39.745 38.000 -0.661 0.000 1.237 5 I HN 0.315 nan 8.210 nan 0.000 0.421 6 K N 5.157 125.452 120.400 -0.176 0.000 2.227 6 K HA 0.424 4.745 4.320 0.001 0.000 0.280 6 K C -0.995 175.567 176.600 -0.064 0.000 1.041 6 K CA -0.312 55.916 56.287 -0.098 0.000 0.905 6 K CB 1.190 33.669 32.500 -0.035 0.000 1.068 6 K HN 0.359 nan 8.250 nan 0.000 0.470 7 V N 6.669 126.557 119.914 -0.043 0.000 2.470 7 V HA 0.282 4.402 4.120 0.001 0.000 0.276 7 V C 0.431 176.571 176.094 0.077 0.000 1.040 7 V CA -0.320 62.031 62.300 0.084 0.000 1.008 7 V CB 0.487 32.340 31.823 0.049 0.000 0.990 7 V HN 0.699 nan 8.190 nan 0.000 0.477 8 R N 3.441 123.965 120.500 0.041 0.000 2.875 8 R HA 0.496 4.836 4.340 0.001 0.000 0.251 8 R C 1.524 177.629 176.300 -0.325 0.000 1.123 8 R CA -0.299 55.632 56.100 -0.282 0.000 1.064 8 R CB 0.537 30.485 30.300 -0.587 0.000 1.205 8 R HN 0.668 nan 8.270 nan 0.000 0.503 9 G N 0.472 109.158 108.800 -0.190 0.000 2.442 9 G HA2 -0.304 3.657 3.960 0.001 0.000 0.219 9 G HA3 -0.304 3.657 3.960 0.001 0.000 0.219 9 G C 1.094 175.942 174.900 -0.087 0.000 1.141 9 G CA 1.194 46.243 45.100 -0.083 0.000 0.763 9 G HN 0.708 nan 8.290 nan 0.000 0.554 10 Y N -1.063 119.157 120.300 -0.134 0.000 2.561 10 Y HA 0.234 4.785 4.550 0.001 0.000 0.291 10 Y C 2.152 178.017 175.900 -0.058 0.000 1.141 10 Y CA 0.789 58.821 58.100 -0.114 0.000 1.303 10 Y CB -0.694 37.681 38.460 -0.142 0.000 1.015 10 Y HN 0.392 nan 8.280 nan 0.000 0.547 11 H N 0.377 119.264 119.070 -0.305 0.000 2.512 11 H HA 0.237 4.794 4.556 0.001 0.000 0.279 11 H C 0.434 175.697 175.328 -0.108 0.000 0.999 11 H CA -0.044 55.890 56.048 -0.190 0.000 1.283 11 H CB 0.205 29.868 29.762 -0.166 0.000 1.421 11 H HN 0.221 nan 8.280 nan 0.000 0.554 12 L N 1.445 122.695 121.223 0.046 0.000 2.468 12 L HA 0.176 4.517 4.340 0.001 0.000 0.254 12 L C 0.181 177.077 176.870 0.044 0.000 1.171 12 L CA -0.742 54.128 54.840 0.050 0.000 0.809 12 L CB 0.645 42.734 42.059 0.050 0.000 1.155 12 L HN 0.297 nan 8.230 nan 0.000 0.473 13 D N -1.017 119.417 120.400 0.057 0.000 2.689 13 D HA 0.114 4.755 4.640 0.001 0.000 0.255 13 D C 0.575 176.871 176.300 -0.006 0.000 1.113 13 D CA -0.779 53.246 54.000 0.042 0.000 1.115 13 D CB 0.860 41.710 40.800 0.083 0.000 1.334 13 D HN 0.131 nan 8.370 nan 0.000 0.621 14 V N -0.572 119.290 119.914 -0.085 0.000 2.527 14 V HA -0.281 3.839 4.120 0.001 0.000 0.255 14 V C 1.032 176.915 176.094 -0.351 0.000 1.081 14 V CA 1.720 63.873 62.300 -0.244 0.000 1.092 14 V CB -0.899 30.699 31.823 -0.374 0.000 0.673 14 V HN 0.539 nan 8.190 nan 0.000 0.470 15 Y N -0.403 119.822 120.300 -0.124 0.000 2.490 15 Y HA 0.268 4.818 4.550 0.001 0.000 0.281 15 Y C 1.501 177.173 175.900 -0.380 0.000 1.174 15 Y CA 0.250 58.196 58.100 -0.258 0.000 1.295 15 Y CB -0.071 38.208 38.460 -0.303 0.000 1.062 15 Y HN 0.331 nan 8.280 nan 0.000 0.522 16 Q N -0.617 119.141 119.800 -0.069 0.000 2.494 16 Q HA -0.244 4.097 4.340 0.001 0.000 0.266 16 Q C -1.088 175.008 176.000 0.159 0.000 1.053 16 Q CA 1.018 56.822 55.803 0.000 0.000 1.029 16 Q CB -2.339 26.392 28.738 -0.012 0.000 1.423 16 Q HN 0.701 nan 8.270 nan 0.000 0.516 17 H N -2.552 116.582 119.070 0.108 0.000 2.797 17 H HA 0.622 5.178 4.556 0.001 0.000 0.372 17 H C -0.258 175.109 175.328 0.065 0.000 1.168 17 H CA -1.532 54.574 56.048 0.097 0.000 1.163 17 H CB 1.494 31.322 29.762 0.111 0.000 1.778 17 H HN -0.092 nan 8.280 nan 0.000 0.551 18 V N 2.383 122.388 119.914 0.152 0.000 2.599 18 V HA -0.143 3.978 4.120 0.001 0.000 0.300 18 V C 0.817 176.885 176.094 -0.042 0.000 1.034 18 V CA 0.188 62.442 62.300 -0.076 0.000 1.115 18 V CB 0.169 31.719 31.823 -0.454 0.000 0.934 18 V HN 0.710 nan 8.190 nan 0.000 0.485 19 N N 4.639 123.294 118.700 -0.075 0.000 2.454 19 N HA -0.009 4.731 4.740 0.001 0.000 0.254 19 N C 1.030 176.547 175.510 0.012 0.000 1.228 19 N CA -0.404 52.638 53.050 -0.014 0.000 0.900 19 N CB 0.514 38.991 38.487 -0.016 0.000 1.089 19 N HN 0.642 nan 8.380 nan 0.000 0.449 20 N N 2.853 121.560 118.700 0.013 0.000 2.094 20 N HA -0.195 4.545 4.740 0.001 0.000 0.191 20 N C 1.388 177.013 175.510 0.192 0.000 1.023 20 N CA 1.601 54.650 53.050 -0.000 0.000 0.857 20 N CB -0.560 37.746 38.487 -0.302 0.000 1.013 20 N HN 0.674 nan 8.380 nan 0.000 0.426 21 A N 1.032 123.894 122.820 0.070 0.000 1.969 21 A HA -0.088 4.233 4.320 0.001 0.000 0.218 21 A C 2.270 179.844 177.584 -0.017 0.000 1.169 21 A CA 1.253 53.324 52.037 0.057 0.000 0.635 21 A CB -0.375 18.642 19.000 0.029 0.000 0.810 21 A HN 0.147 nan 8.150 nan 0.000 0.445 22 R N -0.935 119.479 120.500 -0.143 0.000 2.120 22 R HA -0.141 4.200 4.340 0.001 0.000 0.234 22 R C 1.565 177.435 176.300 -0.717 0.000 1.123 22 R CA 1.684 57.531 56.100 -0.422 0.000 0.975 22 R CB -0.980 28.999 30.300 -0.535 0.000 0.866 22 R HN 0.639 nan 8.270 nan 0.000 0.446 23 Y N -0.557 119.492 120.300 -0.418 0.000 2.274 23 Y HA -0.172 4.378 4.550 0.001 0.000 0.290 23 Y C 1.763 177.595 175.900 -0.114 0.000 1.145 23 Y CA 0.935 58.868 58.100 -0.279 0.000 1.203 23 Y CB -0.138 38.361 38.460 0.065 0.000 0.984 23 Y HN 0.022 nan 8.280 nan 0.000 0.533 24 L N -0.106 121.171 121.223 0.089 0.000 2.141 24 L HA -0.166 4.174 4.340 0.001 0.000 0.209 24 L C 2.219 179.133 176.870 0.073 0.000 1.094 24 L CA 1.577 56.468 54.840 0.084 0.000 0.763 24 L CB -0.597 41.511 42.059 0.081 0.000 0.908 24 L HN 0.203 nan 8.230 nan 0.000 0.437 25 E N -1.286 118.916 120.200 0.004 0.000 2.072 25 E HA -0.185 4.165 4.350 0.001 0.000 0.191 25 E C 2.149 178.876 176.600 0.211 0.000 0.985 25 E CA 0.786 57.231 56.400 0.075 0.000 0.801 25 E CB -0.006 29.706 29.700 0.020 0.000 0.750 25 E HN 0.287 nan 8.360 nan 0.000 0.452 26 F N 0.822 120.790 119.950 0.030 0.000 2.126 26 F HA -0.177 4.350 4.527 0.001 0.000 0.299 26 F C 2.146 177.971 175.800 0.043 0.000 1.096 26 F CA 0.912 58.917 58.000 0.007 0.000 1.255 26 F CB -0.949 38.038 39.000 -0.021 0.000 0.997 26 F HN 0.060 nan 8.300 nan 0.000 0.479 27 L N -0.424 120.954 121.223 0.259 0.000 2.046 27 L HA -0.203 4.138 4.340 0.001 0.000 0.208 27 L C 2.443 179.379 176.870 0.109 0.000 1.077 27 L CA 1.630 56.555 54.840 0.142 0.000 0.747 27 L CB -0.703 41.412 42.059 0.093 0.000 0.896 27 L HN 0.173 nan 8.230 nan 0.000 0.432 28 E N 0.415 120.701 120.200 0.143 0.000 2.077 28 E HA -0.294 4.057 4.350 0.001 0.000 0.193 28 E C 2.025 178.797 176.600 0.288 0.000 0.989 28 E CA 1.360 57.859 56.400 0.166 0.000 0.800 28 E CB 0.141 29.985 29.700 0.241 0.000 0.746 28 E HN 0.330 nan 8.360 nan 0.000 0.452 29 E N 0.719 121.092 120.200 0.289 0.000 2.070 29 E HA -0.208 4.143 4.350 0.001 0.000 0.197 29 E C 1.734 178.449 176.600 0.191 0.000 1.004 29 E CA 1.783 58.342 56.400 0.266 0.000 0.805 29 E CB -0.432 29.378 29.700 0.184 0.000 0.744 29 E HN 0.325 nan 8.360 nan 0.000 0.451 30 A N 0.601 123.491 122.820 0.117 0.000 1.972 30 A HA -0.170 4.150 4.320 0.001 0.000 0.219 30 A C 2.220 179.812 177.584 0.013 0.000 1.169 30 A CA 1.631 53.699 52.037 0.051 0.000 0.635 30 A CB -0.444 18.571 19.000 0.026 0.000 0.810 30 A HN 0.237 nan 8.150 nan 0.000 0.446 31 R N -1.948 118.539 120.500 -0.021 0.000 2.073 31 R HA -0.146 4.195 4.340 0.001 0.000 0.229 31 R C 2.023 178.211 176.300 -0.187 0.000 1.120 31 R CA 1.419 57.423 56.100 -0.161 0.000 0.967 31 R CB -0.359 29.772 30.300 -0.281 0.000 0.862 31 R HN 0.737 nan 8.270 nan 0.000 0.436 32 W N 1.542 122.776 121.300 -0.110 0.000 2.358 32 W HA -0.171 4.489 4.660 0.000 0.000 0.303 32 W C 2.137 178.579 176.519 -0.128 0.000 1.208 32 W CA 0.922 58.185 57.345 -0.137 0.000 1.274 32 W CB -0.401 29.010 29.460 -0.081 0.000 1.138 32 W HN 0.148 nan 8.180 nan 0.000 0.515 33 D N -0.328 120.166 120.400 0.156 0.000 2.104 33 D HA -0.150 4.491 4.640 0.001 0.000 0.194 33 D C 2.305 178.616 176.300 0.019 0.000 0.994 33 D CA 1.923 55.966 54.000 0.073 0.000 0.830 33 D CB -0.650 40.183 40.800 0.054 0.000 0.959 33 D HN 0.195 nan 8.370 nan 0.000 0.452 34 G N -0.490 108.302 108.800 -0.015 0.000 2.650 34 G HA2 -0.041 3.920 3.960 0.001 0.000 0.214 34 G HA3 -0.041 3.920 3.960 0.001 0.000 0.214 34 G C 1.478 176.343 174.900 -0.059 0.000 1.136 34 G CA 0.123 45.204 45.100 -0.031 0.000 0.789 34 G HN 0.247 nan 8.290 nan 0.000 0.536 35 L N 0.318 121.463 121.223 -0.129 0.000 2.575 35 L HA 0.198 4.538 4.340 0.001 0.000 0.228 35 L C 2.573 179.325 176.870 -0.197 0.000 1.075 35 L CA 0.804 55.515 54.840 -0.216 0.000 0.867 35 L CB 0.088 41.829 42.059 -0.530 0.000 1.097 35 L HN 0.465 nan 8.230 nan 0.000 0.485 36 E N -0.200 119.936 120.200 -0.106 0.000 2.118 36 E HA -0.247 4.103 4.350 0.001 0.000 0.195 36 E C 1.319 177.934 176.600 0.024 0.000 0.992 36 E CA 1.933 58.321 56.400 -0.021 0.000 0.804 36 E CB -0.497 29.224 29.700 0.036 0.000 0.741 36 E HN 0.619 nan 8.360 nan 0.000 0.458 37 N N 0.605 119.319 118.700 0.024 0.000 2.333 37 N HA -0.008 4.732 4.740 0.001 0.000 0.178 37 N C -0.030 175.520 175.510 0.067 0.000 1.018 37 N CA 0.191 53.267 53.050 0.043 0.000 0.882 37 N CB 0.133 38.640 38.487 0.032 0.000 0.984 37 N HN -0.063 nan 8.380 nan 0.000 0.434 38 S N 2.027 117.771 115.700 0.075 0.000 3.184 38 S HA -0.115 4.355 4.470 0.001 0.000 0.376 38 S C 0.847 175.552 174.600 0.175 0.000 1.163 38 S CA 0.165 58.443 58.200 0.130 0.000 1.314 38 S CB 0.058 63.365 63.200 0.178 0.000 0.962 38 S HN 0.238 nan 8.310 nan 0.000 0.543 39 D N 2.748 123.224 120.400 0.127 0.000 2.309 39 D HA -0.084 4.557 4.640 0.001 0.000 0.212 39 D C 1.300 177.697 176.300 0.162 0.000 0.968 39 D CA 0.907 54.978 54.000 0.118 0.000 0.882 39 D CB 0.257 41.093 40.800 0.059 0.000 0.918 39 D HN 0.507 nan 8.370 nan 0.000 0.503 40 S N -0.644 115.176 115.700 0.200 0.000 2.439 40 S HA -0.024 4.447 4.470 0.001 0.000 0.224 40 S C 1.477 176.261 174.600 0.306 0.000 1.029 40 S CA -0.259 58.102 58.200 0.269 0.000 0.946 40 S CB -0.244 63.103 63.200 0.245 0.000 0.797 40 S HN 0.326 nan 8.310 nan 0.000 0.504 41 F N 2.766 122.809 119.950 0.155 0.000 2.202 41 F HA -0.172 4.355 4.527 0.001 0.000 0.301 41 F C 2.437 178.309 175.800 0.120 0.000 1.082 41 F CA 1.615 59.691 58.000 0.128 0.000 1.313 41 F CB -0.187 38.884 39.000 0.118 0.000 1.024 41 F HN 0.198 nan 8.300 nan 0.000 0.495 42 Q N -0.617 119.357 119.800 0.290 0.000 2.123 42 Q HA -0.168 4.173 4.340 0.001 0.000 0.199 42 Q C 0.935 177.040 176.000 0.175 0.000 0.966 42 Q CA 0.755 56.684 55.803 0.210 0.000 0.845 42 Q CB -0.338 28.536 28.738 0.227 0.000 0.907 42 Q HN 0.458 nan 8.270 nan 0.000 0.439 46 A N 1.232 124.022 122.820 -0.050 0.000 1.933 46 A HA -0.103 4.217 4.320 0.001 0.000 0.218 46 A C 1.529 178.989 177.584 -0.206 0.000 1.175 46 A CA 1.760 53.738 52.037 -0.098 0.000 0.628 46 A CB -0.721 18.212 19.000 -0.112 0.000 0.814 46 A HN 0.632 nan 8.150 nan 0.000 0.444 47 H N -1.539 117.366 119.070 -0.274 0.000 2.533 47 H HA 0.161 4.718 4.556 0.001 0.000 0.271 47 H C 0.932 176.144 175.328 -0.194 0.000 1.000 47 H CA 0.388 56.287 56.048 -0.249 0.000 1.149 47 H CB -0.209 29.357 29.762 -0.326 0.000 1.375 47 H HN 0.651 nan 8.280 nan 0.000 0.582 48 N N -0.327 118.329 118.700 -0.072 0.000 2.800 48 N HA -0.194 4.547 4.740 0.001 0.000 0.250 48 N C -0.695 174.747 175.510 -0.114 0.000 1.078 48 N CA 0.462 53.462 53.050 -0.082 0.000 0.804 48 N CB -1.584 36.867 38.487 -0.061 0.000 1.135 48 N HN 0.385 nan 8.380 nan 0.000 0.565 49 I N 0.186 120.653 120.570 -0.172 0.000 2.882 49 I HA 0.429 4.599 4.170 0.001 0.000 0.286 49 I C 0.944 176.879 176.117 -0.303 0.000 1.139 49 I CA 0.315 61.465 61.300 -0.249 0.000 1.379 49 I CB 1.048 38.832 38.000 -0.360 0.000 1.410 49 I HN 0.295 nan 8.210 nan 0.000 0.594 50 A N 4.300 126.945 122.820 -0.293 0.000 2.547 50 A HA 0.674 4.994 4.320 0.001 0.000 0.297 50 A C -1.177 176.287 177.584 -0.200 0.000 1.056 50 A CA -0.494 51.396 52.037 -0.244 0.000 0.688 50 A CB 0.830 19.780 19.000 -0.082 0.000 1.282 50 A HN 0.389 nan 8.150 nan 0.000 0.400 51 F N 1.146 121.072 119.950 -0.040 0.000 2.427 51 F HA 0.517 5.045 4.527 0.001 0.000 0.352 51 F C 0.330 176.135 175.800 0.009 0.000 1.100 51 F CA -0.192 57.793 58.000 -0.025 0.000 1.191 51 F CB 1.704 40.630 39.000 -0.124 0.000 1.128 51 F HN 0.253 nan 8.300 nan 0.000 0.533 52 V N 4.585 124.676 119.914 0.296 0.000 2.577 52 V HA 0.333 4.454 4.120 0.001 0.000 0.303 52 V C -0.537 175.680 176.094 0.206 0.000 1.042 52 V CA -0.989 61.423 62.300 0.188 0.000 0.872 52 V CB 1.859 33.761 31.823 0.132 0.000 0.998 52 V HN 0.421 nan 8.190 nan 0.000 0.423 53 V N 5.895 125.895 119.914 0.144 0.000 2.488 53 V HA 0.147 4.268 4.120 0.001 0.000 0.277 53 V C 1.024 177.178 176.094 0.099 0.000 1.046 53 V CA 0.453 62.833 62.300 0.133 0.000 0.986 53 V CB 1.484 33.356 31.823 0.082 0.000 0.989 53 V HN 0.848 nan 8.190 nan 0.000 0.475 54 V N 1.328 121.295 119.914 0.088 0.000 3.523 54 V HA 0.416 4.537 4.120 0.001 0.000 0.255 54 V C 0.594 176.709 176.094 0.035 0.000 1.226 54 V CA 0.376 62.707 62.300 0.053 0.000 1.092 54 V CB 0.060 31.904 31.823 0.036 0.000 0.817 54 V HN 0.811 nan 8.190 nan 0.000 0.458 55 N N -0.084 118.637 118.700 0.034 0.000 2.371 55 N HA 0.472 5.213 4.740 0.001 0.000 0.280 55 N C -2.044 173.479 175.510 0.021 0.000 1.084 55 N CA -0.405 52.657 53.050 0.021 0.000 0.892 55 N CB 2.801 41.290 38.487 0.004 0.000 1.653 55 N HN 0.256 nan 8.380 nan 0.000 0.480 56 I N 2.263 122.842 120.570 0.015 0.000 2.447 56 I HA 0.304 4.474 4.170 0.001 0.000 0.287 56 I C -0.588 175.522 176.117 -0.011 0.000 1.023 56 I CA -0.685 60.617 61.300 0.005 0.000 1.083 56 I CB 1.900 39.909 38.000 0.015 0.000 1.245 56 I HN 0.496 nan 8.210 nan 0.000 0.434 57 N N 7.322 126.002 118.700 -0.033 0.000 2.524 57 N HA 0.538 5.279 4.740 0.001 0.000 0.261 57 N C -1.417 174.034 175.510 -0.099 0.000 0.998 57 N CA -0.451 52.569 53.050 -0.049 0.000 0.915 57 N CB 1.382 39.844 38.487 -0.041 0.000 1.187 57 N HN 0.565 nan 8.380 nan 0.000 0.507 58 I N 2.524 123.005 120.570 -0.149 0.000 2.433 58 I HA 0.445 4.616 4.170 0.001 0.000 0.292 58 I C -1.201 174.669 176.117 -0.411 0.000 1.001 58 I CA -0.830 60.281 61.300 -0.315 0.000 1.119 58 I CB 1.124 38.856 38.000 -0.447 0.000 1.289 58 I HN 0.481 nan 8.210 nan 0.000 0.438 59 N N 6.864 125.323 118.700 -0.401 0.000 2.419 59 N HA 0.282 5.023 4.740 0.001 0.000 0.277 59 N C -1.674 173.570 175.510 -0.444 0.000 1.006 59 N CA -0.179 52.690 53.050 -0.302 0.000 0.923 59 N CB 1.288 39.675 38.487 -0.167 0.000 1.140 59 N HN 0.444 nan 8.380 nan 0.000 0.488 60 Y N 1.707 121.910 120.300 -0.162 0.000 2.353 60 Y HA 0.328 4.879 4.550 0.001 0.000 0.340 60 Y C 1.458 177.268 175.900 -0.150 0.000 0.972 60 Y CA -0.460 57.506 58.100 -0.223 0.000 1.157 60 Y CB 1.277 39.604 38.460 -0.222 0.000 1.157 60 Y HN 0.312 nan 8.280 nan 0.000 0.495 61 R N 1.174 121.653 120.500 -0.034 0.000 1.756 61 R HA 0.313 4.654 4.340 0.001 0.000 0.130 61 R C 0.213 176.501 176.300 -0.020 0.000 2.102 61 R CA -0.935 55.149 56.100 -0.027 0.000 1.775 61 R CB 0.019 30.291 30.300 -0.047 0.000 1.379 61 R HN 0.401 nan 8.270 nan 0.000 0.484 62 R N 3.230 123.716 120.500 -0.025 0.000 2.370 62 R HA 0.152 4.492 4.340 0.001 0.000 0.309 62 R C -2.374 173.915 176.300 -0.018 0.000 1.059 62 R CA -1.527 54.557 56.100 -0.028 0.000 0.981 62 R CB 0.467 30.755 30.300 -0.020 0.000 0.972 62 R HN 0.084 nan 8.270 nan 0.000 0.437 63 P HA 0.038 nan 4.420 nan 0.000 0.271 63 P C -1.185 176.086 177.300 -0.048 0.000 1.220 63 P CA 0.026 63.064 63.100 -0.103 0.000 0.768 63 P CB 1.256 32.630 31.700 -0.542 0.000 0.848 64 A N 3.449 126.359 122.820 0.150 0.000 2.363 64 A HA 0.534 4.855 4.320 0.001 0.000 0.270 64 A C 0.309 177.942 177.584 0.081 0.000 1.121 64 A CA -0.234 51.876 52.037 0.122 0.000 0.800 64 A CB 0.039 19.160 19.000 0.201 0.000 1.052 64 A HN 0.472 nan 8.150 nan 0.000 0.493 65 V N 0.994 120.947 119.914 0.064 0.000 3.181 65 V HA 0.741 4.861 4.120 0.001 0.000 0.314 65 V C 0.161 176.296 176.094 0.070 0.000 1.173 65 V CA -1.252 61.104 62.300 0.094 0.000 1.052 65 V CB 1.094 32.976 31.823 0.099 0.000 1.123 65 V HN 0.994 nan 8.190 nan 0.000 0.454 66 L N 2.465 123.729 121.223 0.069 0.000 2.640 66 L HA 0.274 4.614 4.340 0.001 0.000 0.280 66 L C 1.045 177.932 176.870 0.028 0.000 1.229 66 L CA 2.094 56.958 54.840 0.041 0.000 0.919 66 L CB -0.128 41.951 42.059 0.033 0.000 1.168 66 L HN 1.185 nan 8.230 nan 0.000 0.496 67 S N 0.670 116.380 115.700 0.016 0.000 2.765 67 S HA -0.179 4.291 4.470 0.001 0.000 0.266 67 S C 0.158 174.759 174.600 0.001 0.000 1.302 67 S CA 0.966 59.171 58.200 0.007 0.000 1.274 67 S CB -1.629 61.576 63.200 0.009 0.000 1.559 67 S HN 0.895 nan 8.310 nan 0.000 0.658 68 D N 1.145 121.548 120.400 0.005 0.000 2.443 68 D HA 0.378 5.019 4.640 0.001 0.000 0.239 68 D C -0.077 176.205 176.300 -0.030 0.000 1.136 68 D CA -0.011 53.987 54.000 -0.004 0.000 0.879 68 D CB 0.483 41.288 40.800 0.010 0.000 1.195 68 D HN 0.285 nan 8.370 nan 0.000 0.443 69 L N 3.903 125.107 121.223 -0.032 0.000 2.262 69 L HA 0.332 4.673 4.340 0.001 0.000 0.288 69 L C -1.123 175.712 176.870 -0.059 0.000 1.035 69 L CA -0.303 54.506 54.840 -0.053 0.000 0.820 69 L CB 0.472 42.509 42.059 -0.038 0.000 1.204 69 L HN 0.242 nan 8.230 nan 0.000 0.424 70 L N 4.503 125.667 121.223 -0.100 0.000 2.322 70 L HA 0.585 4.925 4.340 0.001 0.000 0.279 70 L C 0.070 176.886 176.870 -0.090 0.000 1.036 70 L CA -0.512 54.276 54.840 -0.087 0.000 0.807 70 L CB 1.648 43.637 42.059 -0.117 0.000 1.226 70 L HN 0.520 nan 8.230 nan 0.000 0.433 71 T N 3.655 118.175 114.554 -0.058 0.000 2.792 71 T HA 0.585 4.936 4.350 0.001 0.000 0.280 71 T C -0.194 174.474 174.700 -0.053 0.000 0.990 71 T CA -0.273 61.792 62.100 -0.057 0.000 0.960 71 T CB 1.220 70.060 68.868 -0.048 0.000 0.939 71 T HN 0.280 nan 8.240 nan 0.000 0.439 72 I N 3.197 123.734 120.570 -0.055 0.000 2.355 72 I HA 0.301 4.472 4.170 0.001 0.000 0.288 72 I C 0.124 176.197 176.117 -0.074 0.000 0.999 72 I CA -0.561 60.713 61.300 -0.044 0.000 1.163 72 I CB 1.488 39.479 38.000 -0.015 0.000 1.316 72 I HN 0.497 nan 8.210 nan 0.000 0.454 73 T N 4.492 118.979 114.554 -0.113 0.000 2.758 73 T HA 0.445 4.795 4.350 0.001 0.000 0.285 73 T C -0.184 174.423 174.700 -0.154 0.000 0.981 73 T CA -0.550 61.428 62.100 -0.204 0.000 0.965 73 T CB 1.178 69.841 68.868 -0.342 0.000 0.927 73 T HN 0.483 nan 8.240 nan 0.000 0.448 74 S N 3.293 118.927 115.700 -0.110 0.000 2.536 74 S HA 0.719 5.190 4.470 0.001 0.000 0.298 74 S C -0.813 173.792 174.600 0.009 0.000 1.083 74 S CA -1.103 57.068 58.200 -0.050 0.000 0.995 74 S CB 1.789 64.965 63.200 -0.041 0.000 1.058 74 S HN 0.831 nan 8.310 nan 0.000 0.488 75 Q N 0.899 120.712 119.800 0.021 0.000 2.386 75 Q HA 0.548 4.888 4.340 0.001 0.000 0.274 75 Q C -1.757 174.271 176.000 0.048 0.000 1.011 75 Q CA -1.051 54.789 55.803 0.062 0.000 0.867 75 Q CB 0.930 29.735 28.738 0.110 0.000 1.409 75 Q HN 0.449 nan 8.270 nan 0.000 0.395 76 L N 2.475 123.733 121.223 0.058 0.000 2.462 76 L HA 0.073 4.413 4.340 0.001 0.000 0.272 76 L C 0.992 177.895 176.870 0.056 0.000 1.166 76 L CA 0.974 55.860 54.840 0.077 0.000 0.880 76 L CB 0.991 43.109 42.059 0.098 0.000 1.142 76 L HN 0.990 nan 8.230 nan 0.000 0.473 77 Q N 2.934 122.760 119.800 0.044 0.000 2.324 77 Q HA 0.178 4.518 4.340 0.001 0.000 0.207 77 Q C -0.276 175.728 176.000 0.007 0.000 0.928 77 Q CA 0.530 56.345 55.803 0.020 0.000 0.890 77 Q CB 0.495 29.236 28.738 0.006 0.000 1.001 77 Q HN 0.798 nan 8.270 nan 0.000 0.517 78 Q N -0.300 119.497 119.800 -0.005 0.000 2.482 78 Q HA 0.501 4.841 4.340 0.001 0.000 0.286 78 Q C -1.644 174.325 176.000 -0.052 0.000 1.007 78 Q CA -0.521 55.266 55.803 -0.028 0.000 0.801 78 Q CB 2.425 31.135 28.738 -0.047 0.000 1.455 78 Q HN 0.139 nan 8.270 nan 0.000 0.398 79 L N 2.606 123.802 121.223 -0.046 0.000 2.470 79 L HA 0.400 4.741 4.340 0.001 0.000 0.256 79 L C -1.302 175.535 176.870 -0.054 0.000 1.357 79 L CA -0.521 54.285 54.840 -0.056 0.000 0.902 79 L CB 0.793 42.856 42.059 0.006 0.000 1.121 79 L HN 0.494 nan 8.230 nan 0.000 0.507 80 N N 1.085 119.736 118.700 -0.081 0.000 2.430 80 N HA 0.460 5.200 4.740 0.001 0.000 0.292 80 N C 0.905 176.377 175.510 -0.063 0.000 1.051 80 N CA 0.478 53.492 53.050 -0.061 0.000 0.917 80 N CB 2.342 40.792 38.487 -0.060 0.000 1.164 80 N HN 0.550 nan 8.380 nan 0.000 0.484 81 G N 2.803 111.577 108.800 -0.043 0.000 2.879 81 G HA2 -0.406 3.555 3.960 0.001 0.000 0.353 81 G HA3 -0.406 3.555 3.960 0.001 0.000 0.353 81 G C 0.386 175.262 174.900 -0.040 0.000 1.182 81 G CA 1.081 46.159 45.100 -0.037 0.000 0.957 81 G HN 0.543 nan 8.290 nan 0.000 0.587 82 K N 1.333 121.704 120.400 -0.048 0.000 2.618 82 K HA 0.547 4.867 4.320 0.001 0.000 0.207 82 K C 0.128 176.687 176.600 -0.068 0.000 1.058 82 K CA 0.687 56.948 56.287 -0.044 0.000 1.086 82 K CB 0.896 33.378 32.500 -0.031 0.000 0.827 82 K HN 0.929 nan 8.250 nan 0.000 0.481 83 S N -2.450 113.177 115.700 -0.122 0.000 2.587 83 S HA 0.826 5.297 4.470 0.001 0.000 0.269 83 S C -0.318 174.052 174.600 -0.382 0.000 1.154 83 S CA -0.755 57.299 58.200 -0.244 0.000 0.824 83 S CB 1.580 64.659 63.200 -0.202 0.000 1.118 83 S HN 0.103 nan 8.310 nan 0.000 0.462 84 G N -0.181 108.128 108.800 -0.818 0.000 2.658 84 G HA2 0.764 4.725 3.960 0.001 0.000 0.292 84 G HA3 0.764 4.725 3.960 0.001 0.000 0.292 84 G C -1.591 172.879 174.900 -0.716 0.000 1.320 84 G CA -1.000 43.623 45.100 -0.795 0.000 0.933 84 G HN 0.849 nan 8.290 nan 0.000 0.476 85 I N 0.626 121.027 120.570 -0.282 0.000 2.468 85 I HA 0.302 4.472 4.170 0.001 0.000 0.285 85 I C -1.112 175.043 176.117 0.062 0.000 1.039 85 I CA -0.601 60.644 61.300 -0.091 0.000 1.074 85 I CB 2.048 40.004 38.000 -0.073 0.000 1.228 85 I HN 0.255 nan 8.210 nan 0.000 0.436 86 L N 7.004 128.318 121.223 0.153 0.000 2.295 86 L HA 0.533 4.874 4.340 0.001 0.000 0.285 86 L C 0.251 177.143 176.870 0.037 0.000 1.035 86 L CA 0.158 55.066 54.840 0.113 0.000 0.806 86 L CB 1.625 43.742 42.059 0.095 0.000 1.214 86 L HN 0.676 nan 8.230 nan 0.000 0.426 87 S N 4.100 119.809 115.700 0.014 0.000 2.508 87 S HA 0.645 5.115 4.470 0.001 0.000 0.284 87 S C -0.621 173.963 174.600 -0.027 0.000 1.192 87 S CA -0.750 57.443 58.200 -0.012 0.000 1.070 87 S CB 1.250 64.442 63.200 -0.014 0.000 1.004 87 S HN 0.722 nan 8.310 nan 0.000 0.493 88 Q N 1.865 121.641 119.800 -0.040 0.000 2.292 88 Q HA 0.545 4.885 4.340 0.001 0.000 0.270 88 Q C -1.560 174.405 176.000 -0.057 0.000 1.024 88 Q CA -0.769 55.007 55.803 -0.046 0.000 0.768 88 Q CB 2.358 31.077 28.738 -0.032 0.000 1.250 88 Q HN 0.632 nan 8.270 nan 0.000 0.447 89 V N 4.100 123.974 119.914 -0.066 0.000 2.495 89 V HA 0.528 4.649 4.120 0.001 0.000 0.298 89 V C -0.290 175.772 176.094 -0.053 0.000 1.031 89 V CA -0.639 61.620 62.300 -0.068 0.000 0.871 89 V CB 1.846 33.624 31.823 -0.075 0.000 0.988 89 V HN 0.669 nan 8.190 nan 0.000 0.432 90 I N 4.575 125.124 120.570 -0.036 0.000 2.339 90 I HA 0.550 4.721 4.170 0.001 0.000 0.290 90 I C 0.311 176.422 176.117 -0.009 0.000 0.994 90 I CA -0.137 61.163 61.300 -0.000 0.000 1.191 90 I CB 1.928 39.972 38.000 0.074 0.000 1.343 90 I HN 0.757 nan 8.210 nan 0.000 0.458 91 T N 3.608 118.153 114.554 -0.015 0.000 2.924 91 T HA 0.618 4.969 4.350 0.001 0.000 0.291 91 T C -0.702 173.993 174.700 -0.008 0.000 1.045 91 T CA -0.840 61.251 62.100 -0.015 0.000 1.015 91 T CB 2.233 71.084 68.868 -0.028 0.000 1.103 91 T HN 0.295 nan 8.240 nan 0.000 0.496 92 L N 1.821 123.041 121.223 -0.004 0.000 2.276 92 L HA 0.524 4.864 4.340 0.001 0.000 0.286 92 L C -0.094 176.770 176.870 -0.010 0.000 1.061 92 L CA -0.182 54.656 54.840 -0.004 0.000 0.807 92 L CB 0.580 42.641 42.059 0.004 0.000 1.177 92 L HN 0.614 nan 8.230 nan 0.000 0.429 93 E N 6.194 126.385 120.200 -0.014 0.000 2.343 93 E HA 0.311 4.662 4.350 0.001 0.000 0.269 93 E C -1.892 174.703 176.600 -0.009 0.000 1.047 93 E CA -1.595 54.797 56.400 -0.014 0.000 0.874 93 E CB 0.941 30.630 29.700 -0.018 0.000 1.033 93 E HN 0.511 nan 8.360 nan 0.000 0.409 94 P HA 0.159 nan 4.420 nan 0.000 0.259 94 P C 0.341 177.638 177.300 -0.005 0.000 1.233 94 P CA 0.368 63.464 63.100 -0.006 0.000 0.827 94 P CB 0.637 32.334 31.700 -0.004 0.000 1.154 95 E N 0.267 120.464 120.200 -0.005 0.000 2.285 95 E HA 0.093 4.444 4.350 0.001 0.000 0.194 95 E C 1.065 177.662 176.600 -0.006 0.000 0.997 95 E CA 0.715 57.113 56.400 -0.004 0.000 0.845 95 E CB -0.407 29.291 29.700 -0.003 0.000 0.782 95 E HN 0.277 nan 8.360 nan 0.000 0.491 96 G N 1.981 110.776 108.800 -0.008 0.000 2.142 96 G HA2 -0.268 3.693 3.960 0.001 0.000 0.225 96 G HA3 -0.268 3.693 3.960 0.001 0.000 0.225 96 G C -0.198 174.695 174.900 -0.012 0.000 1.015 96 G CA -0.107 44.986 45.100 -0.011 0.000 0.716 96 G HN 0.160 nan 8.290 nan 0.000 0.508 97 Q N -0.465 119.330 119.800 -0.010 0.000 2.361 97 Q HA 0.465 4.806 4.340 0.001 0.000 0.276 97 Q C 0.788 176.780 176.000 -0.014 0.000 1.022 97 Q CA -0.052 55.744 55.803 -0.011 0.000 0.898 97 Q CB 1.329 30.062 28.738 -0.008 0.000 1.246 97 Q HN 0.280 nan 8.270 nan 0.000 0.410 98 V N 3.787 123.689 119.914 -0.020 0.000 2.470 98 V HA -0.008 4.112 4.120 0.001 0.000 0.276 98 V C 0.763 176.841 176.094 -0.027 0.000 1.040 98 V CA 0.040 62.323 62.300 -0.028 0.000 1.008 98 V CB 0.958 32.758 31.823 -0.038 0.000 0.990 98 V HN 0.762 nan 8.190 nan 0.000 0.477 99 V N 3.892 123.794 119.914 -0.020 0.000 2.672 99 V HA 0.458 4.579 4.120 0.001 0.000 0.242 99 V C 0.763 176.808 176.094 -0.082 0.000 1.059 99 V CA 1.379 63.675 62.300 -0.005 0.000 1.081 99 V CB 0.422 32.291 31.823 0.076 0.000 0.752 99 V HN 0.970 nan 8.190 nan 0.000 0.472 100 A N 0.406 123.155 122.820 -0.119 0.000 2.605 100 A HA 0.633 4.954 4.320 0.001 0.000 0.294 100 A C -2.174 175.300 177.584 -0.184 0.000 1.062 100 A CA -0.432 51.458 52.037 -0.244 0.000 0.682 100 A CB 1.342 20.070 19.000 -0.455 0.000 1.278 100 A HN 0.326 nan 8.150 nan 0.000 0.410 101 D N 0.323 120.593 120.400 -0.217 0.000 2.964 101 D HA 0.667 5.307 4.640 0.001 0.000 0.234 101 D C -0.568 175.626 176.300 -0.176 0.000 1.223 101 D CA 0.037 53.945 54.000 -0.153 0.000 0.889 101 D CB 2.029 42.762 40.800 -0.112 0.000 1.609 101 D HN 1.162 nan 8.370 nan 0.000 0.523 102 A N 2.021 124.761 122.820 -0.133 0.000 2.515 102 A HA 0.719 5.040 4.320 0.001 0.000 0.296 102 A C -1.390 176.151 177.584 -0.071 0.000 1.094 102 A CA -0.886 51.079 52.037 -0.121 0.000 0.718 102 A CB 1.712 20.635 19.000 -0.129 0.000 1.307 102 A HN 0.552 nan 8.150 nan 0.000 0.408 103 L N 1.281 122.470 121.223 -0.057 0.000 2.356 103 L HA 0.506 4.846 4.340 0.001 0.000 0.277 103 L C -1.434 175.428 176.870 -0.013 0.000 0.996 103 L CA -0.574 54.248 54.840 -0.031 0.000 0.822 103 L CB 1.690 43.729 42.059 -0.033 0.000 1.256 103 L HN 0.551 nan 8.230 nan 0.000 0.413 104 I N 2.277 122.857 120.570 0.017 0.000 2.330 104 I HA 0.283 4.453 4.170 0.001 0.000 0.289 104 I C 0.262 176.439 176.117 0.098 0.000 1.001 104 I CA 0.079 61.410 61.300 0.053 0.000 1.193 104 I CB 1.770 39.803 38.000 0.056 0.000 1.345 104 I HN 0.443 nan 8.210 nan 0.000 0.461 105 T N 7.359 121.944 114.554 0.053 0.000 2.799 105 T HA 0.673 5.023 4.350 0.001 0.000 0.286 105 T C -0.437 174.298 174.700 0.059 0.000 0.973 105 T CA -0.226 61.860 62.100 -0.023 0.000 1.035 105 T CB 0.340 69.175 68.868 -0.056 0.000 0.932 105 T HN 0.362 nan 8.240 nan 0.000 0.469 106 F N 1.498 121.441 119.950 -0.011 0.000 2.650 106 F HA 0.888 5.415 4.527 0.000 0.000 0.320 106 F C -0.872 174.966 175.800 0.064 0.000 1.091 106 F CA -1.557 56.456 58.000 0.021 0.000 0.962 106 F CB 0.890 39.883 39.000 -0.011 0.000 1.363 106 F HN 0.440 nan 8.300 nan 0.000 0.482 107 V N -2.072 118.045 119.914 0.339 0.000 3.130 107 V HA 0.716 4.837 4.120 0.001 0.000 0.310 107 V C -1.309 174.989 176.094 0.340 0.000 1.158 107 V CA -1.242 61.190 62.300 0.220 0.000 1.029 107 V CB 1.348 33.224 31.823 0.088 0.000 1.057 107 V HN 1.142 nan 8.190 nan 0.000 0.436 108 C N 3.479 122.888 119.300 0.182 0.000 2.264 108 C HA 0.712 5.172 4.460 0.001 0.000 0.322 108 C C -0.015 174.957 174.990 -0.029 0.000 1.210 108 C CA -0.414 58.624 59.018 0.032 0.000 1.539 108 C CB -0.719 26.990 27.740 -0.053 0.000 2.167 108 C HN 0.881 nan 8.230 nan 0.000 0.463 109 I N 3.212 123.761 120.570 -0.035 0.000 2.441 109 I HA 0.460 4.630 4.170 0.001 0.000 0.295 109 I C -1.160 174.918 176.117 -0.064 0.000 0.994 109 I CA -0.012 61.267 61.300 -0.036 0.000 1.144 109 I CB 1.325 39.323 38.000 -0.003 0.000 1.314 109 I HN 0.521 nan 8.210 nan 0.000 0.445 110 D N 7.481 127.846 120.400 -0.058 0.000 2.217 110 D HA 0.271 4.911 4.640 0.001 0.000 0.243 110 D C 0.929 177.206 176.300 -0.038 0.000 1.054 110 D CA -0.283 53.681 54.000 -0.060 0.000 0.838 110 D CB 2.186 42.949 40.800 -0.061 0.000 1.162 110 D HN 0.471 nan 8.370 nan 0.000 0.472 111 L N 1.918 123.121 121.223 -0.033 0.000 2.642 111 L HA -0.158 4.183 4.340 0.001 0.000 0.236 111 L C 2.216 179.075 176.870 -0.019 0.000 1.169 111 L CA 0.832 55.660 54.840 -0.020 0.000 0.851 111 L CB -0.408 41.642 42.059 -0.015 0.000 0.968 111 L HN 0.402 nan 8.230 nan 0.000 0.453 112 K N -0.929 119.456 120.400 -0.025 0.000 2.031 112 K HA -0.139 4.181 4.320 0.001 0.000 0.205 112 K C 1.906 178.495 176.600 -0.018 0.000 1.049 112 K CA 1.813 58.086 56.287 -0.023 0.000 0.939 112 K CB -0.381 32.102 32.500 -0.028 0.000 0.717 112 K HN 0.013 nan 8.250 nan 0.000 0.438 113 T N -1.270 113.272 114.554 -0.019 0.000 2.971 113 T HA -0.013 4.338 4.350 0.001 0.000 0.252 113 T C -0.087 174.606 174.700 -0.012 0.000 1.022 113 T CA 0.092 62.183 62.100 -0.016 0.000 0.980 113 T CB -0.000 68.857 68.868 -0.017 0.000 1.044 113 T HN 0.359 nan 8.240 nan 0.000 0.501 114 Q N 1.096 120.888 119.800 -0.014 0.000 2.478 114 Q HA -0.108 4.232 4.340 0.001 0.000 0.286 114 Q C -1.196 174.800 176.000 -0.006 0.000 1.299 114 Q CA 0.699 56.497 55.803 -0.008 0.000 0.826 114 Q CB -1.308 27.428 28.738 -0.004 0.000 1.199 114 Q HN 0.368 nan 8.270 nan 0.000 0.451 115 K N -0.820 119.574 120.400 -0.011 0.000 2.477 115 K HA 0.796 5.117 4.320 0.001 0.000 0.255 115 K C -0.789 175.804 176.600 -0.012 0.000 0.952 115 K CA -0.237 56.044 56.287 -0.009 0.000 0.826 115 K CB 1.509 34.002 32.500 -0.011 0.000 1.331 115 K HN 0.149 nan 8.250 nan 0.000 0.437 116 A N 3.226 126.043 122.820 -0.006 0.000 2.491 116 A HA 0.301 4.621 4.320 0.001 0.000 0.261 116 A C 0.145 177.720 177.584 -0.016 0.000 1.101 116 A CA -0.037 51.997 52.037 -0.005 0.000 0.772 116 A CB -0.427 18.573 19.000 0.000 0.000 1.043 116 A HN 0.549 nan 8.150 nan 0.000 0.501 117 L N 2.121 123.330 121.223 -0.023 0.000 2.399 117 L HA 0.537 4.878 4.340 0.001 0.000 0.266 117 L C 1.151 178.004 176.870 -0.028 0.000 1.114 117 L CA -0.592 54.227 54.840 -0.034 0.000 0.804 117 L CB 1.063 43.087 42.059 -0.058 0.000 1.146 117 L HN 0.829 nan 8.230 nan 0.000 0.451 118 A N 2.584 125.385 122.820 -0.030 0.000 2.281 118 A HA 0.531 4.852 4.320 0.001 0.000 0.271 118 A C -0.188 177.383 177.584 -0.022 0.000 1.196 118 A CA -0.010 52.012 52.037 -0.026 0.000 0.807 118 A CB 0.149 19.135 19.000 -0.024 0.000 1.138 118 A HN 0.686 nan 8.150 nan 0.000 0.506 119 L N 0.112 121.327 121.223 -0.014 0.000 2.470 119 L HA 0.317 4.658 4.340 0.001 0.000 0.256 119 L C 0.336 177.208 176.870 0.004 0.000 1.357 119 L CA 0.031 54.872 54.840 0.002 0.000 0.902 119 L CB 0.168 42.240 42.059 0.021 0.000 1.121 119 L HN 1.129 nan 8.230 nan 0.000 0.507 120 E N 0.000 120.200 120.200 -0.001 0.000 3.935 120 E HA 0.204 4.554 4.350 0.001 0.000 0.244 120 E C 1.305 177.910 176.600 0.010 0.000 1.295 120 E CA 0.246 56.649 56.400 0.006 0.000 1.728 120 E CB 0.071 29.771 29.700 0.001 0.000 1.750 120 E HN 0.199 nan 8.360 nan 0.000 0.721 121 G N 1.624 110.425 108.800 0.003 0.000 2.707 121 G HA2 -0.184 3.777 3.960 0.001 0.000 0.192 121 G HA3 -0.184 3.777 3.960 0.001 0.000 0.192 121 G C 0.637 175.545 174.900 0.014 0.000 1.471 121 G CA 0.546 45.652 45.100 0.010 0.000 0.865 121 G HN 0.287 nan 8.290 nan 0.000 0.529 122 E N 0.567 120.765 120.200 -0.004 0.000 2.351 122 E HA 0.358 4.708 4.350 0.001 0.000 0.236 122 E C 0.590 177.119 176.600 -0.118 0.000 1.341 122 E CA -0.153 56.236 56.400 -0.017 0.000 1.579 122 E CB 0.041 29.736 29.700 -0.009 0.000 1.393 122 E HN 0.340 nan 8.360 nan 0.000 0.438 123 L N -1.496 119.680 121.223 -0.079 0.000 2.249 123 L HA 0.129 4.469 4.340 0.001 0.000 0.204 123 L C 2.135 178.990 176.870 -0.024 0.000 1.135 123 L CA -0.329 54.439 54.840 -0.120 0.000 1.070 123 L CB -0.190 41.800 42.059 -0.116 0.000 2.194 123 L HN 0.017 nan 8.230 nan 0.000 0.504 124 R N 1.601 122.110 120.500 0.014 0.000 2.088 124 R HA -0.188 4.153 4.340 0.001 0.000 0.232 124 R C 1.854 178.200 176.300 0.075 0.000 1.136 124 R CA 2.408 58.540 56.100 0.053 0.000 0.926 124 R CB -0.173 30.152 30.300 0.041 0.000 0.837 124 R HN 0.320 nan 8.270 nan 0.000 0.429 125 E N 0.636 120.879 120.200 0.072 0.000 2.114 125 E HA -0.251 4.099 4.350 0.001 0.000 0.199 125 E C 1.828 178.503 176.600 0.125 0.000 1.008 125 E CA 1.946 58.399 56.400 0.089 0.000 0.810 125 E CB -0.138 29.614 29.700 0.086 0.000 0.739 125 E HN 0.547 nan 8.360 nan 0.000 0.456 126 K N 0.539 121.035 120.400 0.160 0.000 2.525 126 K HA -0.025 4.295 4.320 0.001 0.000 0.192 126 K C 1.620 178.330 176.600 0.184 0.000 1.029 126 K CA 0.703 57.136 56.287 0.244 0.000 1.029 126 K CB 0.181 32.909 32.500 0.381 0.000 0.814 126 K HN 0.144 nan 8.250 nan 0.000 0.503 127 L N 0.479 121.789 121.223 0.146 0.000 2.537 127 L HA 0.108 4.449 4.340 0.001 0.000 0.224 127 L C 1.907 178.871 176.870 0.157 0.000 1.065 127 L CA 0.181 55.128 54.840 0.179 0.000 0.860 127 L CB 0.042 42.228 42.059 0.211 0.000 1.086 127 L HN 0.173 nan 8.230 nan 0.000 0.482 128 E N 0.876 121.150 120.200 0.124 0.000 2.051 128 E HA -0.200 4.150 4.350 0.001 0.000 0.192 128 E C 0.830 177.482 176.600 0.086 0.000 0.991 128 E CA 0.961 57.419 56.400 0.097 0.000 0.799 128 E CB -0.021 29.725 29.700 0.076 0.000 0.748 128 E HN 0.559 nan 8.360 nan 0.000 0.449 132 K N 0.000 120.427 120.400 0.046 0.000 2.780 132 K HA 0.000 4.321 4.320 0.001 0.000 0.191 132 K CA 0.000 56.313 56.287 0.044 0.000 0.838 132 K CB 0.000 32.520 32.500 0.033 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543