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 1h56_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ VLLITGLTVL DATA SEQUENCE PGREGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII AKYRQVPWIF DATA SEQUENCE AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN PKIPVKYVME DATA SEQUENCE HGTKIY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.364 174.600 -0.394 0.000 1.055 2 S CA 0.000 58.035 58.200 -0.274 0.000 1.107 2 S CB 0.000 63.122 63.200 -0.130 0.000 0.593 3 H N 0.635 119.707 119.070 0.002 0.000 2.977 3 H HA 0.450 5.002 4.556 -0.007 0.000 0.350 3 H C -2.175 173.156 175.328 0.007 0.000 1.238 3 H CA -1.625 54.425 56.048 0.003 0.000 1.124 3 H CB 0.833 30.595 29.762 0.000 0.000 1.866 3 H HN 0.197 nan 8.280 nan 0.000 0.550 4 P HA -0.204 nan 4.420 nan 0.000 0.217 4 P C 0.775 178.114 177.300 0.065 0.000 1.158 4 P CA 1.795 64.942 63.100 0.078 0.000 0.887 4 P CB 0.431 32.157 31.700 0.043 0.000 0.792 5 D N -1.112 119.328 120.400 0.066 0.000 2.103 5 D HA -0.093 4.543 4.640 -0.007 0.000 0.199 5 D C 1.938 178.271 176.300 0.056 0.000 0.978 5 D CA 0.848 54.879 54.000 0.052 0.000 0.829 5 D CB -0.882 39.942 40.800 0.039 0.000 0.981 5 D HN 0.052 nan 8.370 nan 0.000 0.464 6 L N 1.412 122.671 121.223 0.061 0.000 2.261 6 L HA -0.147 4.189 4.340 -0.007 0.000 0.216 6 L C 1.395 178.292 176.870 0.045 0.000 1.114 6 L CA 1.387 56.252 54.840 0.042 0.000 0.777 6 L CB -0.381 41.694 42.059 0.027 0.000 0.910 6 L HN -0.110 nan 8.230 nan 0.000 0.440 7 N N -0.976 117.756 118.700 0.053 0.000 2.376 7 N HA -0.085 4.651 4.740 -0.007 0.000 0.177 7 N C 1.676 177.226 175.510 0.066 0.000 1.024 7 N CA 0.613 53.695 53.050 0.053 0.000 0.893 7 N CB -0.075 38.441 38.487 0.048 0.000 0.980 7 N HN 0.183 nan 8.380 nan 0.000 0.439 8 K N 0.396 120.836 120.400 0.066 0.000 2.155 8 K HA 0.030 4.346 4.320 -0.007 0.000 0.203 8 K C 1.644 178.307 176.600 0.105 0.000 1.052 8 K CA 0.327 56.657 56.287 0.072 0.000 0.948 8 K CB -0.220 32.314 32.500 0.056 0.000 0.728 8 K HN 0.152 nan 8.250 nan 0.000 0.448 9 L N 0.989 122.277 121.223 0.107 0.000 2.131 9 L HA -0.066 4.270 4.340 -0.007 0.000 0.206 9 L C 2.024 179.015 176.870 0.202 0.000 1.087 9 L CA 1.166 56.099 54.840 0.156 0.000 0.767 9 L CB -0.484 41.628 42.059 0.088 0.000 0.917 9 L HN 0.011 nan 8.230 nan 0.000 0.441 10 L N -0.217 121.088 121.223 0.136 0.000 2.056 10 L HA -0.153 4.183 4.340 -0.007 0.000 0.207 10 L C 2.468 179.443 176.870 0.176 0.000 1.078 10 L CA 2.012 56.936 54.840 0.139 0.000 0.749 10 L CB -0.791 41.317 42.059 0.081 0.000 0.901 10 L HN 0.534 nan 8.230 nan 0.000 0.433 11 E N -0.588 119.702 120.200 0.150 0.000 2.031 11 E HA -0.222 4.124 4.350 -0.007 0.000 0.193 11 E C 2.215 178.948 176.600 0.223 0.000 0.994 11 E CA 1.639 58.133 56.400 0.155 0.000 0.800 11 E CB -0.211 29.552 29.700 0.106 0.000 0.752 11 E HN 0.564 nan 8.360 nan 0.000 0.447 12 L N 0.213 121.560 121.223 0.206 0.000 2.109 12 L HA -0.110 4.226 4.340 -0.007 0.000 0.207 12 L C 2.511 179.546 176.870 0.275 0.000 1.086 12 L CA 0.581 55.549 54.840 0.214 0.000 0.760 12 L CB -0.537 41.600 42.059 0.131 0.000 0.910 12 L HN 0.448 nan 8.230 nan 0.000 0.437 13 W N 2.321 123.708 121.300 0.146 0.000 2.325 13 W HA -0.179 4.477 4.660 -0.007 0.000 0.299 13 W C -0.719 175.863 176.519 0.105 0.000 1.215 13 W CA 1.712 59.132 57.345 0.125 0.000 1.244 13 W CB -1.251 28.262 29.460 0.087 0.000 1.140 13 W HN 0.145 nan 8.180 nan 0.000 0.523 14 P HA -0.188 nan 4.420 nan 0.000 0.215 14 P C 0.850 177.966 177.300 -0.307 0.000 1.157 14 P CA 2.472 65.480 63.100 -0.154 0.000 0.868 14 P CB -0.336 31.247 31.700 -0.195 0.000 0.788 15 H N -1.527 117.463 119.070 -0.133 0.000 2.423 15 H HA -0.029 4.523 4.556 -0.007 0.000 0.297 15 H C 1.865 177.076 175.328 -0.195 0.000 1.075 15 H CA 0.762 56.737 56.048 -0.122 0.000 1.342 15 H CB -0.871 28.844 29.762 -0.077 0.000 1.395 15 H HN 0.055 nan 8.280 nan 0.000 0.530 16 I N 0.726 121.156 120.570 -0.232 0.000 2.226 16 I HA -0.207 3.959 4.170 -0.007 0.000 0.245 16 I C 2.301 178.131 176.117 -0.479 0.000 1.100 16 I CA 1.218 62.290 61.300 -0.381 0.000 1.374 16 I CB -0.853 36.767 38.000 -0.633 0.000 1.057 16 I HN 0.297 nan 8.210 nan 0.000 0.413 17 Q N 1.282 120.667 119.800 -0.693 0.000 2.167 17 Q HA -0.218 4.118 4.340 -0.007 0.000 0.202 17 Q C 2.078 177.967 176.000 -0.185 0.000 0.970 17 Q CA 1.728 57.286 55.803 -0.407 0.000 0.855 17 Q CB -0.219 28.352 28.738 -0.279 0.000 0.911 17 Q HN 0.537 nan 8.270 nan 0.000 0.438 18 E N -1.505 118.604 120.200 -0.151 0.000 2.072 18 E HA -0.198 4.148 4.350 -0.007 0.000 0.191 18 E C 1.585 178.172 176.600 -0.023 0.000 0.985 18 E CA 0.871 57.230 56.400 -0.068 0.000 0.801 18 E CB -0.276 29.393 29.700 -0.053 0.000 0.750 18 E HN 0.514 nan 8.360 nan 0.000 0.452 19 Y N 1.262 121.479 120.300 -0.139 0.000 2.224 19 Y HA -0.244 4.302 4.550 -0.007 0.000 0.289 19 Y C 2.273 178.084 175.900 -0.149 0.000 1.146 19 Y CA 2.075 60.100 58.100 -0.126 0.000 1.182 19 Y CB -0.165 38.214 38.460 -0.136 0.000 0.983 19 Y HN 0.118 nan 8.280 nan 0.000 0.524 20 Q N 0.378 120.083 119.800 -0.158 0.000 2.123 20 Q HA -0.142 4.194 4.340 -0.007 0.000 0.199 20 Q C 1.667 177.562 176.000 -0.175 0.000 0.966 20 Q CA 2.133 57.800 55.803 -0.226 0.000 0.845 20 Q CB -0.402 28.218 28.738 -0.197 0.000 0.907 20 Q HN 0.437 nan 8.270 nan 0.000 0.439 21 D N 0.062 120.389 120.400 -0.122 0.000 2.097 21 D HA -0.156 4.480 4.640 -0.007 0.000 0.195 21 D C 1.783 178.029 176.300 -0.090 0.000 0.989 21 D CA 1.165 55.114 54.000 -0.085 0.000 0.827 21 D CB -0.223 40.542 40.800 -0.059 0.000 0.966 21 D HN 0.290 nan 8.370 nan 0.000 0.456 22 L N 1.112 122.272 121.223 -0.105 0.000 2.131 22 L HA -0.069 4.267 4.340 -0.007 0.000 0.210 22 L C 2.057 178.892 176.870 -0.059 0.000 1.092 22 L CA 1.480 56.280 54.840 -0.067 0.000 0.759 22 L CB -0.811 41.190 42.059 -0.097 0.000 0.903 22 L HN -0.060 nan 8.230 nan 0.000 0.435 23 A N -1.051 121.645 122.820 -0.208 0.000 1.968 23 A HA -0.079 4.237 4.320 -0.007 0.000 0.217 23 A C 2.310 179.837 177.584 -0.095 0.000 1.169 23 A CA 1.406 53.319 52.037 -0.206 0.000 0.638 23 A CB -0.601 18.196 19.000 -0.339 0.000 0.812 23 A HN 0.473 nan 8.150 nan 0.000 0.446 24 L N -0.760 120.407 121.223 -0.093 0.000 2.056 24 L HA -0.147 4.189 4.340 -0.007 0.000 0.207 24 L C 2.515 179.342 176.870 -0.073 0.000 1.078 24 L CA 1.423 56.220 54.840 -0.071 0.000 0.749 24 L CB -0.305 41.714 42.059 -0.066 0.000 0.901 24 L HN 0.361 nan 8.230 nan 0.000 0.433 25 K N -0.965 119.379 120.400 -0.092 0.000 2.160 25 K HA -0.185 4.131 4.320 -0.007 0.000 0.206 25 K C 1.354 177.780 176.600 -0.290 0.000 1.047 25 K CA 1.015 57.193 56.287 -0.181 0.000 0.930 25 K CB -0.087 32.284 32.500 -0.216 0.000 0.720 25 K HN 0.454 nan 8.250 nan 0.000 0.450 26 H N -0.973 118.045 119.070 -0.087 0.000 2.519 26 H HA 0.113 4.665 4.556 -0.007 0.000 0.289 26 H C 0.742 176.027 175.328 -0.072 0.000 1.040 26 H CA 0.668 56.668 56.048 -0.079 0.000 1.165 26 H CB 0.734 30.439 29.762 -0.095 0.000 1.462 26 H HN 0.434 nan 8.280 nan 0.000 0.555 27 G N 1.526 110.318 108.800 -0.013 0.000 2.149 27 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.235 27 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.235 27 G C 0.053 174.940 174.900 -0.022 0.000 1.018 27 G CA -0.111 44.978 45.100 -0.020 0.000 0.728 27 G HN 0.380 nan 8.290 nan 0.000 0.508 28 I N 1.035 121.584 120.570 -0.036 0.000 2.466 28 I HA 0.190 4.356 4.170 -0.007 0.000 0.279 28 I C 1.094 177.173 176.117 -0.064 0.000 1.033 28 I CA -1.122 60.147 61.300 -0.051 0.000 1.123 28 I CB 1.024 38.983 38.000 -0.069 0.000 1.237 28 I HN -0.006 nan 8.210 nan 0.000 0.460 29 N N 3.531 122.204 118.700 -0.044 0.000 2.018 29 N HA -0.153 4.583 4.740 -0.007 0.000 0.196 29 N C 0.386 175.867 175.510 -0.048 0.000 1.043 29 N CA 1.510 54.537 53.050 -0.038 0.000 0.856 29 N CB 0.096 38.572 38.487 -0.018 0.000 1.042 29 N HN 0.563 nan 8.380 nan 0.000 0.423 30 D N 0.256 120.631 120.400 -0.041 0.000 2.462 30 D HA 0.175 4.811 4.640 -0.007 0.000 0.245 30 D C 1.263 177.517 176.300 -0.078 0.000 1.122 30 D CA -0.338 53.637 54.000 -0.043 0.000 0.864 30 D CB 1.625 42.440 40.800 0.026 0.000 1.098 30 D HN 0.112 nan 8.370 nan 0.000 0.541 31 I N -0.139 120.304 120.570 -0.212 0.000 2.614 31 I HA -0.070 4.096 4.170 -0.007 0.000 0.258 31 I C 0.712 176.781 176.117 -0.081 0.000 1.189 31 I CA 0.772 61.943 61.300 -0.215 0.000 1.462 31 I CB -0.247 37.552 38.000 -0.335 0.000 1.092 31 I HN 0.064 nan 8.210 nan 0.000 0.442 32 F N 1.230 121.218 119.950 0.062 0.000 2.732 32 F HA 0.229 4.752 4.527 -0.007 0.000 0.303 32 F C 2.033 177.854 175.800 0.035 0.000 1.110 32 F CA -0.109 57.925 58.000 0.057 0.000 1.355 32 F CB -0.587 38.460 39.000 0.078 0.000 1.081 32 F HN 0.148 nan 8.300 nan 0.000 0.565 33 Q N -0.119 119.784 119.800 0.171 0.000 2.225 33 Q HA 0.085 4.421 4.340 -0.007 0.000 0.357 33 Q C 0.325 176.361 176.000 0.060 0.000 1.007 33 Q CA 0.381 56.245 55.803 0.101 0.000 0.776 33 Q CB -0.497 28.282 28.738 0.068 0.000 2.677 33 Q HN 0.124 nan 8.270 nan 0.000 0.438 34 D N 2.002 122.421 120.400 0.032 0.000 2.934 34 D HA 0.104 4.740 4.640 -0.007 0.000 0.237 34 D C -0.573 175.728 176.300 0.001 0.000 1.158 34 D CA 0.026 54.034 54.000 0.013 0.000 0.971 34 D CB -0.824 39.978 40.800 0.004 0.000 1.123 34 D HN 0.418 nan 8.370 nan 0.000 0.467 35 N N -0.523 118.180 118.700 0.006 0.000 2.741 35 N HA -0.204 4.532 4.740 -0.007 0.000 0.250 35 N C 1.461 176.960 175.510 -0.018 0.000 1.115 35 N CA 0.206 53.242 53.050 -0.024 0.000 0.724 35 N CB -0.766 37.678 38.487 -0.072 0.000 1.090 35 N HN 0.425 nan 8.380 nan 0.000 0.558 36 G N 0.354 109.154 108.800 -0.001 0.000 2.469 36 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.219 36 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.219 36 G C 1.527 176.418 174.900 -0.015 0.000 1.150 36 G CA 1.134 46.221 45.100 -0.021 0.000 0.763 36 G HN 0.500 nan 8.290 nan 0.000 0.561 37 G N -0.077 108.745 108.800 0.036 0.000 2.498 37 G HA2 -0.097 3.859 3.960 -0.007 0.000 0.219 37 G HA3 -0.097 3.859 3.960 -0.007 0.000 0.219 37 G C 1.752 176.742 174.900 0.150 0.000 1.119 37 G CA 1.187 46.382 45.100 0.158 0.000 0.766 37 G HN 0.494 nan 8.290 nan 0.000 0.552 38 K N -1.006 119.414 120.400 0.034 0.000 2.172 38 K HA 0.232 4.548 4.320 -0.007 0.000 0.203 38 K C 2.185 178.845 176.600 0.101 0.000 1.040 38 K CA 0.049 56.334 56.287 -0.005 0.000 0.974 38 K CB -0.265 32.023 32.500 -0.354 0.000 0.857 38 K HN 0.165 nan 8.250 nan 0.000 0.464 39 L N 1.898 123.147 121.223 0.042 0.000 2.137 39 L HA -0.179 4.157 4.340 -0.007 0.000 0.213 39 L C 1.931 178.813 176.870 0.019 0.000 1.085 39 L CA 1.395 56.268 54.840 0.056 0.000 0.760 39 L CB -0.414 41.651 42.059 0.011 0.000 0.893 39 L HN 0.151 nan 8.230 nan 0.000 0.434 40 L N -0.845 120.367 121.223 -0.018 0.000 2.083 40 L HA -0.222 4.114 4.340 -0.007 0.000 0.209 40 L C 2.477 179.291 176.870 -0.093 0.000 1.083 40 L CA 1.680 56.461 54.840 -0.099 0.000 0.752 40 L CB -0.513 41.428 42.059 -0.197 0.000 0.899 40 L HN 0.415 nan 8.230 nan 0.000 0.433 41 Q N -1.105 118.701 119.800 0.011 0.000 2.061 41 Q HA -0.211 4.126 4.340 -0.007 0.000 0.204 41 Q C 2.134 178.062 176.000 -0.120 0.000 0.984 41 Q CA 2.306 58.101 55.803 -0.014 0.000 0.846 41 Q CB -0.322 28.469 28.738 0.089 0.000 0.902 41 Q HN 0.498 nan 8.270 nan 0.000 0.421 42 V N 1.069 120.939 119.914 -0.073 0.000 2.343 42 V HA -0.267 3.849 4.120 -0.007 0.000 0.247 42 V C 2.234 178.240 176.094 -0.148 0.000 1.051 42 V CA 1.516 63.736 62.300 -0.133 0.000 1.036 42 V CB -0.690 31.099 31.823 -0.056 0.000 0.654 42 V HN 0.325 nan 8.190 nan 0.000 0.451 43 L N -0.596 120.553 121.223 -0.124 0.000 1.970 43 L HA -0.205 4.131 4.340 -0.007 0.000 0.212 43 L C 2.519 179.273 176.870 -0.193 0.000 1.071 43 L CA 1.786 56.543 54.840 -0.139 0.000 0.751 43 L CB -0.654 41.329 42.059 -0.128 0.000 0.889 43 L HN 0.273 nan 8.230 nan 0.000 0.432 44 L N -0.449 120.613 121.223 -0.268 0.000 2.042 44 L HA -0.258 4.078 4.340 -0.007 0.000 0.210 44 L C 2.519 179.270 176.870 -0.199 0.000 1.076 44 L CA 1.416 56.085 54.840 -0.286 0.000 0.749 44 L CB -0.459 41.426 42.059 -0.289 0.000 0.893 44 L HN 0.273 nan 8.230 nan 0.000 0.432 45 I N -0.915 119.519 120.570 -0.227 0.000 2.454 45 I HA -0.246 3.920 4.170 -0.007 0.000 0.254 45 I C 2.198 178.199 176.117 -0.193 0.000 1.156 45 I CA 1.492 62.631 61.300 -0.269 0.000 1.433 45 I CB -0.176 37.521 38.000 -0.504 0.000 1.082 45 I HN 0.235 nan 8.210 nan 0.000 0.432 46 T N -0.879 113.572 114.554 -0.171 0.000 3.044 46 T HA 0.250 4.596 4.350 -0.007 0.000 0.260 46 T C 1.191 175.826 174.700 -0.108 0.000 1.019 46 T CA 0.586 62.603 62.100 -0.139 0.000 0.921 46 T CB 0.002 68.768 68.868 -0.170 0.000 1.053 46 T HN 0.556 nan 8.240 nan 0.000 0.533 47 G N 1.655 110.402 108.800 -0.088 0.000 2.166 47 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.260 47 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.260 47 G C 0.156 175.039 174.900 -0.028 0.000 0.986 47 G CA 0.678 45.752 45.100 -0.042 0.000 0.683 47 G HN 0.564 nan 8.290 nan 0.000 0.527 48 L N -0.398 120.790 121.223 -0.059 0.000 2.479 48 L HA 0.629 4.965 4.340 -0.007 0.000 0.249 48 L C 0.656 177.532 176.870 0.010 0.000 1.178 48 L CA -0.136 54.681 54.840 -0.038 0.000 0.811 48 L CB 1.104 43.106 42.059 -0.096 0.000 1.187 48 L HN 0.144 nan 8.230 nan 0.000 0.480 49 T N 0.458 115.029 114.554 0.027 0.000 2.879 49 T HA 0.359 4.705 4.350 -0.007 0.000 0.290 49 T C -0.534 174.182 174.700 0.026 0.000 0.993 49 T CA -0.545 61.577 62.100 0.036 0.000 0.975 49 T CB 1.776 70.665 68.868 0.036 0.000 0.981 49 T HN 0.363 nan 8.240 nan 0.000 0.439 50 V N 2.577 122.501 119.914 0.017 0.000 2.614 50 V HA 0.527 4.643 4.120 -0.007 0.000 0.291 50 V C -0.017 176.079 176.094 0.004 0.000 1.049 50 V CA -0.669 61.635 62.300 0.006 0.000 1.038 50 V CB 0.017 31.839 31.823 -0.001 0.000 0.980 50 V HN 0.744 nan 8.190 nan 0.000 0.481 51 L N 6.864 128.088 121.223 0.002 0.000 2.307 51 L HA 0.430 4.766 4.340 -0.007 0.000 0.282 51 L C -0.668 176.197 176.870 -0.008 0.000 1.051 51 L CA -1.515 53.324 54.840 -0.002 0.000 0.804 51 L CB 1.647 43.704 42.059 -0.002 0.000 1.197 51 L HN 0.628 nan 8.230 nan 0.000 0.431 52 P HA -0.012 nan 4.420 nan 0.000 0.202 52 P C 0.708 178.001 177.300 -0.012 0.000 1.027 52 P CA 0.767 63.861 63.100 -0.011 0.000 0.791 52 P CB -0.084 31.610 31.700 -0.011 0.000 0.612 53 G N -0.037 108.757 108.800 -0.011 0.000 2.586 53 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.308 53 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.308 53 G C 0.787 175.679 174.900 -0.012 0.000 1.317 53 G CA 0.665 45.758 45.100 -0.012 0.000 0.922 53 G HN 0.644 nan 8.290 nan 0.000 0.551 54 R N 0.033 120.526 120.500 -0.012 0.000 1.741 54 R HA 0.298 4.634 4.340 -0.007 0.000 0.135 54 R C 0.738 177.030 176.300 -0.014 0.000 2.034 54 R CA 1.060 57.152 56.100 -0.013 0.000 1.732 54 R CB -0.418 29.875 30.300 -0.013 0.000 1.201 54 R HN 0.537 nan 8.270 nan 0.000 0.485 55 E N 0.360 120.554 120.200 -0.010 0.000 3.898 55 E HA 0.307 4.653 4.350 -0.007 0.000 0.219 55 E C -0.235 176.378 176.600 0.022 0.000 1.207 55 E CA -0.203 56.193 56.400 -0.007 0.000 1.240 55 E CB 0.408 30.093 29.700 -0.024 0.000 1.239 55 E HN 0.546 nan 8.360 nan 0.000 0.422 56 G N 0.776 109.583 108.800 0.012 0.000 2.754 56 G HA2 0.062 4.019 3.960 -0.007 0.000 0.210 56 G HA3 0.062 4.019 3.960 -0.007 0.000 0.210 56 G C 0.086 174.993 174.900 0.012 0.000 2.092 56 G CA -0.346 44.767 45.100 0.021 0.000 0.766 56 G HN 0.305 nan 8.290 nan 0.000 0.745 57 N N 1.034 119.728 118.700 -0.010 0.000 2.499 57 N HA 0.197 4.933 4.740 -0.007 0.000 0.281 57 N C -0.145 175.344 175.510 -0.035 0.000 1.098 57 N CA -0.286 52.747 53.050 -0.029 0.000 0.979 57 N CB 1.684 40.154 38.487 -0.027 0.000 1.121 57 N HN 0.243 nan 8.380 nan 0.000 0.466 58 D N 1.259 121.625 120.400 -0.056 0.000 2.125 58 D HA 0.094 4.731 4.640 -0.007 0.000 0.266 58 D C 0.321 176.619 176.300 -0.002 0.000 1.124 58 D CA 0.438 54.412 54.000 -0.043 0.000 0.913 58 D CB -0.294 40.456 40.800 -0.082 0.000 0.964 58 D HN 0.575 nan 8.370 nan 0.000 0.370 59 A N 0.206 123.046 122.820 0.033 0.000 2.239 59 A HA 0.589 4.905 4.320 -0.007 0.000 0.303 59 A C -0.292 177.387 177.584 0.157 0.000 1.114 59 A CA -0.337 51.744 52.037 0.074 0.000 0.871 59 A CB 1.128 20.157 19.000 0.049 0.000 1.201 59 A HN 0.305 nan 8.150 nan 0.000 0.506 60 V N -1.362 118.656 119.914 0.173 0.000 2.969 60 V HA 0.626 4.742 4.120 -0.007 0.000 0.304 60 V C -1.188 175.026 176.094 0.201 0.000 1.192 60 V CA -0.649 61.767 62.300 0.194 0.000 0.962 60 V CB 1.553 33.419 31.823 0.072 0.000 1.045 60 V HN 1.049 nan 8.190 nan 0.000 0.428 61 D N 2.428 122.987 120.400 0.265 0.000 2.478 61 D HA 0.335 4.971 4.640 -0.007 0.000 0.274 61 D C 0.882 177.242 176.300 0.100 0.000 1.234 61 D CA -0.367 53.745 54.000 0.186 0.000 1.069 61 D CB 0.237 41.191 40.800 0.256 0.000 1.113 61 D HN 0.438 nan 8.370 nan 0.000 0.571 62 N N -0.468 118.276 118.700 0.075 0.000 2.188 62 N HA -0.120 4.616 4.740 -0.007 0.000 0.184 62 N C 1.639 177.174 175.510 0.041 0.000 1.018 62 N CA 1.279 54.357 53.050 0.047 0.000 0.858 62 N CB -0.327 38.183 38.487 0.038 0.000 0.989 62 N HN 0.582 nan 8.380 nan 0.000 0.426 63 A N 0.498 123.349 122.820 0.051 0.000 2.121 63 A HA 0.173 4.489 4.320 -0.007 0.000 0.218 63 A C 1.748 179.346 177.584 0.023 0.000 1.154 63 A CA 1.549 53.608 52.037 0.036 0.000 0.679 63 A CB -0.451 18.575 19.000 0.044 0.000 0.795 63 A HN 0.413 nan 8.150 nan 0.000 0.458 64 G N -1.815 107.003 108.800 0.029 0.000 2.194 64 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.236 64 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.236 64 G C 0.260 175.147 174.900 -0.021 0.000 0.987 64 G CA 0.417 45.522 45.100 0.009 0.000 0.635 64 G HN 0.839 nan 8.290 nan 0.000 0.520 65 Q N 1.944 121.723 119.800 -0.035 0.000 2.255 65 Q HA 0.454 4.790 4.340 -0.007 0.000 0.280 65 Q C 0.430 176.267 176.000 -0.272 0.000 1.068 65 Q CA 0.487 56.196 55.803 -0.158 0.000 0.911 65 Q CB 0.146 28.775 28.738 -0.181 0.000 1.157 65 Q HN 0.584 nan 8.270 nan 0.000 0.380 66 E N 3.103 123.133 120.200 -0.282 0.000 2.319 66 E HA 0.271 4.617 4.350 -0.007 0.000 0.268 66 E C -0.915 175.412 176.600 -0.455 0.000 1.050 66 E CA -0.375 55.889 56.400 -0.227 0.000 0.878 66 E CB 0.783 30.418 29.700 -0.107 0.000 1.066 66 E HN 0.570 nan 8.360 nan 0.000 0.406 67 Y N 0.040 120.318 120.300 -0.035 0.000 2.545 67 Y HA 0.257 4.803 4.550 -0.007 0.000 0.348 67 Y C 0.266 176.070 175.900 -0.160 0.000 1.002 67 Y CA -0.962 57.101 58.100 -0.063 0.000 1.039 67 Y CB 1.684 40.115 38.460 -0.048 0.000 1.271 67 Y HN 0.310 nan 8.280 nan 0.000 0.467 68 E N 1.798 121.930 120.200 -0.112 0.000 2.204 68 E HA 0.459 4.805 4.350 -0.007 0.000 0.276 68 E C -1.679 174.684 176.600 -0.395 0.000 0.974 68 E CA -0.765 55.343 56.400 -0.486 0.000 0.815 68 E CB 2.328 31.265 29.700 -1.272 0.000 1.119 68 E HN 0.487 nan 8.360 nan 0.000 0.393 69 L N 3.196 124.182 121.223 -0.394 0.000 2.441 69 L HA 0.383 4.719 4.340 -0.007 0.000 0.270 69 L C -1.363 175.357 176.870 -0.250 0.000 0.973 69 L CA -0.568 54.106 54.840 -0.278 0.000 0.842 69 L CB 1.316 43.292 42.059 -0.139 0.000 1.239 69 L HN 0.173 nan 8.230 nan 0.000 0.406 70 K N 2.127 122.356 120.400 -0.286 0.000 2.164 70 K HA 0.838 5.154 4.320 -0.007 0.000 0.258 70 K C -0.866 175.849 176.600 0.191 0.000 0.951 70 K CA -0.408 55.842 56.287 -0.063 0.000 0.844 70 K CB 2.084 34.509 32.500 -0.125 0.000 1.099 70 K HN 0.583 nan 8.250 nan 0.000 0.435 71 S N 1.459 117.409 115.700 0.417 0.000 2.542 71 S HA 0.724 5.190 4.470 -0.007 0.000 0.293 71 S C -1.226 173.702 174.600 0.546 0.000 1.089 71 S CA -0.648 57.877 58.200 0.542 0.000 0.961 71 S CB 1.246 64.715 63.200 0.447 0.000 1.062 71 S HN 0.383 nan 8.310 nan 0.000 0.483 72 I N 2.394 123.248 120.570 0.473 0.000 2.827 72 I HA 0.412 4.578 4.170 -0.007 0.000 0.298 72 I C -1.206 175.033 176.117 0.203 0.000 1.235 72 I CA -0.526 60.854 61.300 0.133 0.000 1.021 72 I CB 2.269 40.005 38.000 -0.439 0.000 1.259 72 I HN 0.537 nan 8.210 nan 0.000 0.427 73 N N 5.270 124.032 118.700 0.103 0.000 2.501 73 N HA 0.179 4.915 4.740 -0.007 0.000 0.245 73 N C 0.691 176.234 175.510 0.055 0.000 0.974 73 N CA -0.249 52.872 53.050 0.119 0.000 0.941 73 N CB 0.882 39.415 38.487 0.077 0.000 1.122 73 N HN 0.635 nan 8.380 nan 0.000 0.507 74 I N 2.820 123.430 120.570 0.067 0.000 2.800 74 I HA -0.167 3.999 4.170 -0.007 0.000 0.266 74 I C 1.089 177.223 176.117 0.028 0.000 1.249 74 I CA 1.209 62.528 61.300 0.032 0.000 1.458 74 I CB 0.079 38.110 38.000 0.052 0.000 1.093 74 I HN 0.482 nan 8.210 nan 0.000 0.466 75 D N -0.472 119.951 120.400 0.039 0.000 2.213 75 D HA -0.026 4.610 4.640 -0.007 0.000 0.205 75 D C 2.103 178.414 176.300 0.019 0.000 0.961 75 D CA 1.230 55.248 54.000 0.030 0.000 0.853 75 D CB 0.185 41.006 40.800 0.036 0.000 0.967 75 D HN 0.365 nan 8.370 nan 0.000 0.496 76 L N -0.655 120.578 121.223 0.017 0.000 2.347 76 L HA 0.135 4.471 4.340 -0.007 0.000 0.196 76 L C 1.445 178.314 176.870 -0.002 0.000 1.072 76 L CA 0.390 55.236 54.840 0.009 0.000 0.817 76 L CB -0.189 41.877 42.059 0.013 0.000 1.029 76 L HN -0.109 nan 8.230 nan 0.000 0.478 77 T N -0.759 113.784 114.554 -0.017 0.000 2.949 77 T HA 0.270 4.616 4.350 -0.007 0.000 0.287 77 T C 0.145 174.798 174.700 -0.078 0.000 1.034 77 T CA -0.537 61.538 62.100 -0.042 0.000 1.018 77 T CB 2.233 71.070 68.868 -0.053 0.000 1.135 77 T HN 0.127 nan 8.240 nan 0.000 0.532 78 K N 0.035 120.381 120.400 -0.090 0.000 2.520 78 K HA 0.366 4.682 4.320 -0.007 0.000 0.206 78 K C 0.205 176.724 176.600 -0.135 0.000 1.122 78 K CA -0.381 55.846 56.287 -0.100 0.000 1.045 78 K CB 0.447 32.925 32.500 -0.036 0.000 0.932 78 K HN 0.726 nan 8.250 nan 0.000 0.571 79 G N 0.515 109.213 108.800 -0.170 0.000 2.659 79 G HA2 0.521 4.477 3.960 -0.007 0.000 0.296 79 G HA3 0.521 4.477 3.960 -0.007 0.000 0.296 79 G C -1.451 173.355 174.900 -0.158 0.000 1.369 79 G CA -0.675 44.360 45.100 -0.109 0.000 0.937 79 G HN 0.019 nan 8.290 nan 0.000 0.485 80 F N 1.012 121.035 119.950 0.122 0.000 2.385 80 F HA 0.495 5.018 4.527 -0.007 0.000 0.336 80 F C 1.168 177.036 175.800 0.114 0.000 1.100 80 F CA -0.386 57.718 58.000 0.172 0.000 1.116 80 F CB 1.822 41.020 39.000 0.331 0.000 1.166 80 F HN 0.280 nan 8.300 nan 0.000 0.511 81 S N 0.306 116.161 115.700 0.257 0.000 2.593 81 S HA 0.285 4.751 4.470 -0.007 0.000 0.269 81 S C 0.913 175.604 174.600 0.151 0.000 1.334 81 S CA 0.051 58.315 58.200 0.107 0.000 1.015 81 S CB 1.172 64.409 63.200 0.062 0.000 0.912 81 S HN 0.860 nan 8.310 nan 0.000 0.541 82 T N -2.545 112.045 114.554 0.061 0.000 3.250 82 T HA 0.253 4.599 4.350 -0.007 0.000 0.265 82 T C -0.087 174.757 174.700 0.239 0.000 0.973 82 T CA -0.056 62.141 62.100 0.161 0.000 1.040 82 T CB 0.121 69.081 68.868 0.153 0.000 1.167 82 T HN 0.682 nan 8.240 nan 0.000 0.471 83 H N 0.180 119.249 119.070 -0.002 0.000 3.249 83 H HA 0.159 4.711 4.556 -0.007 0.000 0.327 83 H C -0.248 175.064 175.328 -0.028 0.000 1.498 83 H CA -0.382 55.695 56.048 0.048 0.000 1.637 83 H CB 0.597 30.456 29.762 0.161 0.000 2.475 83 H HN 0.221 nan 8.280 nan 0.000 0.370 84 H N 2.902 122.006 119.070 0.057 0.000 2.456 84 H HA -0.033 4.519 4.556 -0.006 0.000 0.296 84 H C 0.059 175.625 175.328 0.396 0.000 1.079 84 H CA 1.121 57.256 56.048 0.146 0.000 1.322 84 H CB 0.487 30.271 29.762 0.037 0.000 1.388 84 H HN 0.468 nan 8.280 nan 0.000 0.538 85 H N -0.023 119.274 119.070 0.377 0.000 2.539 85 H HA 0.238 4.790 4.556 -0.007 0.000 0.247 85 H C -0.284 175.152 175.328 0.180 0.000 1.363 85 H CA -0.372 55.840 56.048 0.273 0.000 1.371 85 H CB 0.658 30.564 29.762 0.239 0.000 1.438 85 H HN 0.065 nan 8.280 nan 0.000 0.523 86 M N 3.936 123.640 119.600 0.173 0.000 2.113 86 M HA 0.154 4.630 4.480 -0.007 0.000 0.352 86 M C -0.759 175.515 176.300 -0.043 0.000 1.170 86 M CA -0.494 54.791 55.300 -0.025 0.000 1.053 86 M CB 0.366 32.940 32.600 -0.042 0.000 1.601 86 M HN 0.627 nan 8.290 nan 0.000 0.459 87 N N 5.114 123.648 118.700 -0.278 0.000 3.091 87 N HA 0.673 5.409 4.740 -0.007 0.000 0.329 87 N C -2.715 172.329 175.510 -0.776 0.000 1.430 87 N CA -1.244 51.367 53.050 -0.732 0.000 0.755 87 N CB 0.349 38.471 38.487 -0.608 0.000 1.626 87 N HN 0.243 nan 8.380 nan 0.000 0.614 88 P HA 0.007 nan 4.420 nan 0.000 0.229 88 P C 0.773 177.815 177.300 -0.430 0.000 1.160 88 P CA 0.536 63.242 63.100 -0.657 0.000 0.777 88 P CB 0.262 31.511 31.700 -0.752 0.000 0.814 89 V N 0.528 120.174 119.914 -0.446 0.000 2.346 89 V HA -0.155 3.961 4.120 -0.007 0.000 0.244 89 V C 2.701 178.588 176.094 -0.346 0.000 1.037 89 V CA 1.224 63.330 62.300 -0.323 0.000 1.029 89 V CB -0.852 30.804 31.823 -0.279 0.000 0.663 89 V HN -0.037 nan 8.190 nan 0.000 0.454 90 I N 0.306 120.617 120.570 -0.432 0.000 2.076 90 I HA -0.247 3.919 4.170 -0.007 0.000 0.237 90 I C 2.458 178.237 176.117 -0.563 0.000 1.059 90 I CA 2.067 63.005 61.300 -0.603 0.000 1.317 90 I CB -0.991 36.576 38.000 -0.721 0.000 1.037 90 I HN 0.237 nan 8.210 nan 0.000 0.398 91 I N 1.110 121.481 120.570 -0.333 0.000 2.315 91 I HA -0.304 3.862 4.170 -0.007 0.000 0.251 91 I C 2.661 178.666 176.117 -0.187 0.000 1.125 91 I CA 1.379 62.610 61.300 -0.116 0.000 1.392 91 I CB -0.502 37.513 38.000 0.023 0.000 1.065 91 I HN 0.184 nan 8.210 nan 0.000 0.424 92 A N 0.572 123.263 122.820 -0.215 0.000 2.015 92 A HA -0.223 4.093 4.320 -0.007 0.000 0.219 92 A C 2.434 179.922 177.584 -0.160 0.000 1.163 92 A CA 1.678 53.611 52.037 -0.173 0.000 0.646 92 A CB -0.377 18.525 19.000 -0.163 0.000 0.806 92 A HN 0.423 nan 8.150 nan 0.000 0.448 93 K N -1.759 118.521 120.400 -0.201 0.000 2.067 93 K HA -0.091 4.225 4.320 -0.007 0.000 0.203 93 K C 1.559 178.166 176.600 0.011 0.000 1.048 93 K CA 0.954 57.159 56.287 -0.137 0.000 0.954 93 K CB -0.307 32.067 32.500 -0.210 0.000 0.737 93 K HN 0.363 nan 8.250 nan 0.000 0.444 94 Y N 1.791 122.070 120.300 -0.034 0.000 2.403 94 Y HA -0.115 4.431 4.550 -0.007 0.000 0.291 94 Y C 1.492 177.402 175.900 0.016 0.000 1.143 94 Y CA 1.053 59.234 58.100 0.134 0.000 1.257 94 Y CB -0.382 38.335 38.460 0.428 0.000 0.984 94 Y HN 0.219 nan 8.280 nan 0.000 0.550 95 R N 0.064 120.463 120.500 -0.169 0.000 2.555 95 R HA 0.140 4.476 4.340 -0.007 0.000 0.272 95 R C 0.618 176.900 176.300 -0.030 0.000 1.089 95 R CA 0.231 56.147 56.100 -0.306 0.000 1.126 95 R CB -0.323 29.677 30.300 -0.500 0.000 1.250 95 R HN 0.324 nan 8.270 nan 0.000 0.551 96 Q N 0.172 120.002 119.800 0.050 0.000 2.288 96 Q HA 0.148 4.484 4.340 -0.007 0.000 0.256 96 Q C 0.127 176.160 176.000 0.055 0.000 0.835 96 Q CA 0.101 55.928 55.803 0.038 0.000 0.958 96 Q CB 1.898 30.638 28.738 0.003 0.000 1.125 96 Q HN 0.311 nan 8.270 nan 0.000 0.513 97 V N -1.034 118.948 119.914 0.113 0.000 2.735 97 V HA 0.647 4.763 4.120 -0.007 0.000 0.310 97 V C -2.894 173.345 176.094 0.241 0.000 1.061 97 V CA -2.755 59.587 62.300 0.070 0.000 0.913 97 V CB 2.157 33.968 31.823 -0.021 0.000 1.005 97 V HN -0.125 nan 8.190 nan 0.000 0.428 98 P HA 0.278 nan 4.420 nan 0.000 0.274 98 P C -1.501 176.118 177.300 0.531 0.000 1.237 98 P CA 0.029 63.364 63.100 0.392 0.000 0.793 98 P CB 0.642 32.542 31.700 0.334 0.000 0.977 99 W N 0.772 122.149 121.300 0.127 0.000 2.551 99 W HA 0.394 5.051 4.660 -0.005 0.000 0.330 99 W C -0.157 176.252 176.519 -0.182 0.000 1.063 99 W CA -0.512 56.753 57.345 -0.133 0.000 1.222 99 W CB 0.695 29.897 29.460 -0.429 0.000 1.349 99 W HN 0.087 nan 8.180 nan 0.000 0.536 100 I N 3.839 124.346 120.570 -0.105 0.000 2.339 100 I HA 0.264 4.430 4.170 -0.007 0.000 0.290 100 I C -0.894 175.044 176.117 -0.299 0.000 0.994 100 I CA -1.350 59.892 61.300 -0.096 0.000 1.191 100 I CB 0.030 37.954 38.000 -0.127 0.000 1.343 100 I HN 0.141 nan 8.210 nan 0.000 0.458 101 F N 4.783 124.745 119.950 0.019 0.000 2.411 101 F HA 0.611 5.135 4.527 -0.005 0.000 0.352 101 F C 0.634 176.476 175.800 0.070 0.000 1.123 101 F CA -0.637 57.301 58.000 -0.103 0.000 1.044 101 F CB 1.547 40.370 39.000 -0.294 0.000 1.135 101 F HN 0.490 nan 8.300 nan 0.000 0.461 102 A N 5.286 128.264 122.820 0.262 0.000 2.288 102 A HA 0.782 5.098 4.320 -0.007 0.000 0.320 102 A C -0.582 177.141 177.584 0.233 0.000 1.217 102 A CA -0.575 51.540 52.037 0.131 0.000 0.840 102 A CB 0.356 19.345 19.000 -0.018 0.000 1.179 102 A HN 0.765 nan 8.150 nan 0.000 0.504 103 I N 3.258 123.877 120.570 0.080 0.000 2.359 103 I HA 0.292 4.458 4.170 -0.007 0.000 0.284 103 I C -1.177 174.919 176.117 -0.035 0.000 1.018 103 I CA -0.271 61.115 61.300 0.143 0.000 1.173 103 I CB 0.605 38.746 38.000 0.235 0.000 1.326 103 I HN 0.621 nan 8.210 nan 0.000 0.462 104 Y N 4.780 125.168 120.300 0.147 0.000 2.420 104 Y HA 0.538 5.084 4.550 -0.006 0.000 0.334 104 Y C 0.416 176.363 175.900 0.079 0.000 1.094 104 Y CA -0.850 57.314 58.100 0.107 0.000 1.126 104 Y CB 1.439 39.953 38.460 0.091 0.000 1.217 104 Y HN 0.417 nan 8.280 nan 0.000 0.462 105 R N 1.867 122.508 120.500 0.236 0.000 2.363 105 R HA 0.514 4.850 4.340 -0.007 0.000 0.297 105 R C 0.173 176.555 176.300 0.137 0.000 1.208 105 R CA 0.441 56.627 56.100 0.144 0.000 1.121 105 R CB 0.004 30.364 30.300 0.100 0.000 1.124 105 R HN 1.005 nan 8.270 nan 0.000 0.561 106 G N 3.422 112.293 108.800 0.118 0.000 2.545 106 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.240 106 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.240 106 G C 0.483 175.427 174.900 0.074 0.000 1.172 106 G CA 0.065 45.211 45.100 0.077 0.000 0.949 106 G HN 0.606 nan 8.290 nan 0.000 0.574 107 I N -0.215 120.393 120.570 0.063 0.000 3.860 107 I HA 0.674 4.840 4.170 -0.007 0.000 0.319 107 I C 1.206 177.415 176.117 0.152 0.000 1.279 107 I CA 0.707 62.029 61.300 0.037 0.000 1.220 107 I CB 0.042 38.055 38.000 0.023 0.000 1.027 107 I HN 0.928 nan 8.210 nan 0.000 0.428 108 A N 2.209 125.144 122.820 0.191 0.000 2.309 108 A HA 0.571 4.887 4.320 -0.007 0.000 0.298 108 A C -0.283 177.488 177.584 0.311 0.000 1.165 108 A CA -0.494 51.671 52.037 0.214 0.000 0.821 108 A CB 0.718 19.793 19.000 0.124 0.000 1.102 108 A HN 0.396 nan 8.150 nan 0.000 0.500 109 I N 1.449 122.158 120.570 0.231 0.000 2.519 109 I HA 0.214 4.380 4.170 -0.007 0.000 0.287 109 I C 0.576 176.763 176.117 0.116 0.000 1.047 109 I CA -0.032 61.276 61.300 0.014 0.000 1.381 109 I CB 0.875 38.803 38.000 -0.121 0.000 1.417 109 I HN 0.825 nan 8.210 nan 0.000 0.540 110 E N 5.642 125.883 120.200 0.068 0.000 2.391 110 E HA 0.336 4.682 4.350 -0.007 0.000 0.206 110 E C -0.310 176.322 176.600 0.054 0.000 0.851 110 E CA 0.118 56.566 56.400 0.081 0.000 1.059 110 E CB 1.214 30.951 29.700 0.063 0.000 1.065 110 E HN 0.662 nan 8.360 nan 0.000 0.512 111 A N 0.732 123.601 122.820 0.081 0.000 2.586 111 A HA 0.735 5.051 4.320 -0.007 0.000 0.290 111 A C -1.602 175.998 177.584 0.026 0.000 1.086 111 A CA -0.634 51.417 52.037 0.024 0.000 0.665 111 A CB 1.129 20.109 19.000 -0.033 0.000 1.279 111 A HN 0.051 nan 8.150 nan 0.000 0.423 112 I N 0.425 120.924 120.570 -0.120 0.000 2.627 112 I HA 0.408 4.574 4.170 -0.007 0.000 0.288 112 I C -1.625 174.369 176.117 -0.204 0.000 1.202 112 I CA -0.191 61.076 61.300 -0.056 0.000 1.050 112 I CB 1.811 39.802 38.000 -0.015 0.000 1.264 112 I HN 0.684 nan 8.210 nan 0.000 0.429 113 Y N 3.871 124.272 120.300 0.168 0.000 2.587 113 Y HA 0.694 5.240 4.550 -0.006 0.000 0.337 113 Y C 0.027 176.078 175.900 0.252 0.000 1.065 113 Y CA -0.874 57.327 58.100 0.168 0.000 1.126 113 Y CB 1.928 40.461 38.460 0.123 0.000 1.279 113 Y HN 0.423 nan 8.280 nan 0.000 0.489 114 R N 2.238 122.981 120.500 0.405 0.000 2.502 114 R HA 0.481 4.817 4.340 -0.007 0.000 0.298 114 R C -2.268 174.245 176.300 0.356 0.000 1.018 114 R CA -0.454 55.865 56.100 0.366 0.000 0.899 114 R CB 0.803 31.243 30.300 0.233 0.000 1.181 114 R HN 0.648 nan 8.270 nan 0.000 0.444 115 L N 3.753 125.244 121.223 0.447 0.000 2.295 115 L HA 0.421 4.757 4.340 -0.007 0.000 0.285 115 L C 0.277 177.320 176.870 0.288 0.000 1.035 115 L CA -0.694 54.337 54.840 0.320 0.000 0.806 115 L CB 1.680 43.934 42.059 0.324 0.000 1.214 115 L HN 0.659 nan 8.230 nan 0.000 0.426 116 E N 3.803 124.128 120.200 0.210 0.000 2.345 116 E HA 0.208 4.554 4.350 -0.007 0.000 0.259 116 E C -1.583 175.137 176.600 0.200 0.000 1.117 116 E CA -1.960 54.560 56.400 0.200 0.000 0.913 116 E CB 0.764 30.555 29.700 0.150 0.000 1.057 116 E HN 0.297 nan 8.360 nan 0.000 0.432 117 P HA -0.246 nan 4.420 nan 0.000 0.217 117 P C 1.185 178.648 177.300 0.272 0.000 1.148 117 P CA 2.242 65.511 63.100 0.281 0.000 0.834 117 P CB 0.194 32.019 31.700 0.208 0.000 0.783 118 K N -0.905 119.594 120.400 0.165 0.000 2.155 118 K HA -0.097 4.219 4.320 -0.007 0.000 0.203 118 K C 1.192 177.826 176.600 0.057 0.000 1.052 118 K CA 1.481 57.838 56.287 0.116 0.000 0.948 118 K CB -0.693 31.855 32.500 0.080 0.000 0.728 118 K HN -0.016 nan 8.250 nan 0.000 0.448 119 D N 1.052 121.483 120.400 0.052 0.000 2.350 119 D HA -0.049 4.587 4.640 -0.007 0.000 0.216 119 D C 1.410 177.682 176.300 -0.046 0.000 0.968 119 D CA 0.828 54.821 54.000 -0.012 0.000 0.894 119 D CB 0.203 41.033 40.800 0.050 0.000 0.909 119 D HN 0.335 nan 8.370 nan 0.000 0.520 120 L N -0.310 120.829 121.223 -0.140 0.000 2.858 120 L HA 0.150 4.486 4.340 -0.007 0.000 0.251 120 L C 1.850 178.185 176.870 -0.892 0.000 1.149 120 L CA -0.089 54.451 54.840 -0.500 0.000 0.955 120 L CB 0.412 42.005 42.059 -0.776 0.000 1.289 120 L HN -0.214 nan 8.230 nan 0.000 0.542 121 E N 1.610 121.615 120.200 -0.325 0.000 2.097 121 E HA -0.301 4.045 4.350 -0.007 0.000 0.196 121 E C 1.903 178.364 176.600 -0.231 0.000 1.000 121 E CA 1.862 58.222 56.400 -0.067 0.000 0.804 121 E CB -0.309 29.441 29.700 0.084 0.000 0.740 121 E HN 0.428 nan 8.360 nan 0.000 0.454 122 F N -0.588 119.124 119.950 -0.396 0.000 2.192 122 F HA -0.250 4.274 4.527 -0.005 0.000 0.301 122 F C 1.428 176.788 175.800 -0.733 0.000 1.079 122 F CA 1.447 59.153 58.000 -0.490 0.000 1.303 122 F CB -0.251 38.437 39.000 -0.519 0.000 1.024 122 F HN 0.083 nan 8.300 nan 0.000 0.494 123 Y N -1.515 118.153 120.300 -1.053 0.000 2.476 123 Y HA -0.021 4.525 4.550 -0.006 0.000 0.283 123 Y C 1.882 176.919 175.900 -1.438 0.000 1.109 123 Y CA 0.730 57.805 58.100 -1.708 0.000 1.246 123 Y CB -0.831 36.460 38.460 -1.948 0.000 1.068 123 Y HN 0.046 nan 8.280 nan 0.000 0.552 124 Y N 0.086 120.119 120.300 -0.445 0.000 2.153 124 Y HA -0.181 4.366 4.550 -0.006 0.000 0.289 124 Y C 2.143 177.989 175.900 -0.090 0.000 1.127 124 Y CA 0.781 58.828 58.100 -0.089 0.000 1.131 124 Y CB -0.963 37.516 38.460 0.030 0.000 0.995 124 Y HN 0.068 nan 8.280 nan 0.000 0.505 125 D N 0.225 120.629 120.400 0.007 0.000 2.221 125 D HA -0.167 4.469 4.640 -0.007 0.000 0.204 125 D C 1.990 178.249 176.300 -0.068 0.000 0.982 125 D CA 1.196 55.189 54.000 -0.011 0.000 0.857 125 D CB -0.033 40.740 40.800 -0.045 0.000 0.934 125 D HN 0.370 nan 8.370 nan 0.000 0.475 126 K N -0.078 120.160 120.400 -0.270 0.000 2.005 126 K HA -0.089 4.227 4.320 -0.007 0.000 0.206 126 K C 2.013 178.617 176.600 0.007 0.000 1.044 126 K CA 0.532 56.661 56.287 -0.263 0.000 0.942 126 K CB 0.017 32.141 32.500 -0.628 0.000 0.727 126 K HN 0.040 nan 8.250 nan 0.000 0.439 127 W N 1.913 123.231 121.300 0.029 0.000 2.387 127 W HA -0.113 4.544 4.660 -0.005 0.000 0.272 127 W C 1.793 178.394 176.519 0.137 0.000 1.224 127 W CA 0.793 58.196 57.345 0.097 0.000 1.210 127 W CB -0.493 29.043 29.460 0.127 0.000 1.125 127 W HN 0.433 nan 8.180 nan 0.000 0.572 128 E N 0.150 120.545 120.200 0.326 0.000 2.102 128 E HA -0.078 4.268 4.350 -0.007 0.000 0.190 128 E C 2.236 179.066 176.600 0.383 0.000 0.971 128 E CA 0.462 57.038 56.400 0.293 0.000 0.821 128 E CB 0.044 29.887 29.700 0.238 0.000 0.777 128 E HN 0.060 nan 8.360 nan 0.000 0.460 129 R N 0.548 121.229 120.500 0.301 0.000 2.152 129 R HA -0.090 4.247 4.340 -0.007 0.000 0.232 129 R C 2.138 178.614 176.300 0.294 0.000 1.117 129 R CA 0.793 57.073 56.100 0.300 0.000 0.981 129 R CB 0.010 30.399 30.300 0.148 0.000 0.870 129 R HN 0.052 nan 8.270 nan 0.000 0.451 130 K N -0.072 120.483 120.400 0.259 0.000 1.991 130 K HA -0.164 4.152 4.320 -0.007 0.000 0.207 130 K C 1.686 178.404 176.600 0.196 0.000 1.045 130 K CA 0.873 57.286 56.287 0.211 0.000 0.937 130 K CB -0.609 32.027 32.500 0.226 0.000 0.720 130 K HN 0.215 nan 8.250 nan 0.000 0.438 131 W N 1.310 122.631 121.300 0.035 0.000 2.285 131 W HA -0.295 4.361 4.660 -0.007 0.000 0.290 131 W C 1.624 178.067 176.519 -0.127 0.000 1.217 131 W CA 1.804 59.089 57.345 -0.099 0.000 1.207 131 W CB -0.253 29.062 29.460 -0.242 0.000 1.136 131 W HN 0.145 nan 8.180 nan 0.000 0.546 132 Y N -1.318 119.097 120.300 0.193 0.000 2.230 132 Y HA -0.068 4.478 4.550 -0.007 0.000 0.294 132 Y C 2.808 178.721 175.900 0.021 0.000 1.120 132 Y CA 1.705 59.883 58.100 0.129 0.000 1.129 132 Y CB -1.162 37.425 38.460 0.212 0.000 1.040 132 Y HN -0.280 nan 8.280 nan 0.000 0.519 133 S N 0.261 116.080 115.700 0.199 0.000 2.359 133 S HA -0.212 4.254 4.470 -0.007 0.000 0.223 133 S C 1.383 175.991 174.600 0.013 0.000 1.039 133 S CA 1.781 60.036 58.200 0.093 0.000 1.042 133 S CB -0.555 62.698 63.200 0.089 0.000 0.915 133 S HN 0.473 nan 8.310 nan 0.000 0.439 134 D N 0.682 121.071 120.400 -0.018 0.000 2.384 134 D HA 0.089 4.725 4.640 -0.007 0.000 0.222 134 D C 1.156 177.376 176.300 -0.134 0.000 0.976 134 D CA 0.981 54.941 54.000 -0.068 0.000 0.915 134 D CB -0.461 40.295 40.800 -0.073 0.000 0.896 134 D HN 0.548 nan 8.370 nan 0.000 0.523 135 G N 0.830 109.531 108.800 -0.164 0.000 2.600 135 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.251 135 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.251 135 G C 0.123 174.795 174.900 -0.379 0.000 1.142 135 G CA -0.114 44.833 45.100 -0.255 0.000 0.994 135 G HN 0.580 nan 8.290 nan 0.000 0.511 136 H N -1.805 116.815 119.070 -0.750 0.000 2.958 136 H HA -0.174 4.378 4.556 -0.007 0.000 0.274 136 H C 0.970 175.485 175.328 -1.356 0.000 1.184 136 H CA 1.241 56.372 56.048 -1.528 0.000 1.143 136 H CB -0.568 28.697 29.762 -0.829 0.000 1.297 136 H HN 0.682 nan 8.280 nan 0.000 0.356 137 K N 1.825 121.745 120.400 -0.801 0.000 2.205 137 K HA 0.170 4.486 4.320 -0.007 0.000 0.279 137 K C -0.000 176.407 176.600 -0.321 0.000 1.027 137 K CA -0.631 55.403 56.287 -0.422 0.000 0.932 137 K CB 0.971 33.341 32.500 -0.218 0.000 1.032 137 K HN 0.117 nan 8.250 nan 0.000 0.466 138 D N 1.557 121.961 120.400 0.007 0.000 2.357 138 D HA 0.137 4.773 4.640 -0.007 0.000 0.242 138 D C -0.261 176.119 176.300 0.134 0.000 1.153 138 D CA -0.045 54.106 54.000 0.252 0.000 0.918 138 D CB 0.525 41.423 40.800 0.163 0.000 1.181 138 D HN 0.177 nan 8.370 nan 0.000 0.435 139 I N 1.482 122.142 120.570 0.150 0.000 2.392 139 I HA 0.148 4.314 4.170 -0.007 0.000 0.295 139 I C 0.440 176.581 176.117 0.039 0.000 0.985 139 I CA -0.574 60.762 61.300 0.060 0.000 1.221 139 I CB 0.722 38.719 38.000 -0.004 0.000 1.366 139 I HN 0.179 nan 8.210 nan 0.000 0.467 140 N N 5.405 124.125 118.700 0.035 0.000 2.555 140 N HA 0.029 4.765 4.740 -0.007 0.000 0.244 140 N C -0.131 175.352 175.510 -0.046 0.000 1.114 140 N CA 0.038 53.129 53.050 0.068 0.000 0.963 140 N CB -0.269 38.284 38.487 0.110 0.000 1.276 140 N HN 0.665 nan 8.380 nan 0.000 0.510 141 N N 2.062 120.680 118.700 -0.137 0.000 2.642 141 N HA -0.139 4.597 4.740 -0.007 0.000 0.269 141 N C -2.704 172.656 175.510 -0.250 0.000 1.073 141 N CA -0.040 52.826 53.050 -0.307 0.000 0.748 141 N CB -0.256 37.798 38.487 -0.721 0.000 0.894 141 N HN 0.415 nan 8.380 nan 0.000 0.548 142 P HA 0.094 nan 4.420 nan 0.000 0.269 142 P C -0.536 176.606 177.300 -0.262 0.000 1.209 142 P CA 0.375 63.240 63.100 -0.391 0.000 0.776 142 P CB 0.621 31.671 31.700 -1.084 0.000 0.876 143 K N 2.466 122.835 120.400 -0.051 0.000 2.259 143 K HA 0.523 4.839 4.320 -0.007 0.000 0.252 143 K C -0.344 176.280 176.600 0.040 0.000 0.936 143 K CA -0.750 55.549 56.287 0.021 0.000 0.810 143 K CB 1.668 34.190 32.500 0.036 0.000 1.143 143 K HN 0.371 nan 8.250 nan 0.000 0.427 144 I N 3.602 124.189 120.570 0.028 0.000 2.342 144 I HA 0.236 4.402 4.170 -0.007 0.000 0.291 144 I C -2.276 173.890 176.117 0.083 0.000 1.010 144 I CA -2.455 58.735 61.300 -0.183 0.000 1.308 144 I CB 1.000 38.857 38.000 -0.239 0.000 1.400 144 I HN 0.212 nan 8.210 nan 0.000 0.488 145 P HA 0.081 nan 4.420 nan 0.000 0.276 145 P C 0.981 178.390 177.300 0.182 0.000 1.230 145 P CA -0.306 62.879 63.100 0.142 0.000 0.776 145 P CB 1.073 32.875 31.700 0.170 0.000 0.888 146 V N 3.873 123.860 119.914 0.121 0.000 2.380 146 V HA -0.290 3.826 4.120 -0.007 0.000 0.251 146 V C 2.314 178.441 176.094 0.055 0.000 1.063 146 V CA 1.929 64.314 62.300 0.142 0.000 1.055 146 V CB -0.990 30.852 31.823 0.033 0.000 0.657 146 V HN 0.695 nan 8.190 nan 0.000 0.455 147 K N -0.680 119.750 120.400 0.050 0.000 2.063 147 K HA -0.267 4.049 4.320 -0.007 0.000 0.208 147 K C 2.237 178.833 176.600 -0.008 0.000 1.048 147 K CA 2.068 58.356 56.287 0.002 0.000 0.928 147 K CB -0.358 32.156 32.500 0.023 0.000 0.713 147 K HN 0.530 nan 8.250 nan 0.000 0.442 148 Y N 1.161 121.445 120.300 -0.025 0.000 2.181 148 Y HA -0.230 4.317 4.550 -0.006 0.000 0.288 148 Y C 1.989 177.854 175.900 -0.057 0.000 1.146 148 Y CA 1.800 59.917 58.100 0.029 0.000 1.164 148 Y CB -0.225 38.325 38.460 0.150 0.000 0.982 148 Y HN 0.035 nan 8.280 nan 0.000 0.515 149 V N -1.707 118.217 119.914 0.017 0.000 2.667 149 V HA -0.226 3.890 4.120 -0.007 0.000 0.252 149 V C 1.988 177.763 176.094 -0.532 0.000 1.065 149 V CA 1.964 64.084 62.300 -0.301 0.000 1.083 149 V CB -0.665 30.796 31.823 -0.604 0.000 0.692 149 V HN 0.477 nan 8.190 nan 0.000 0.468 150 M N -0.030 119.246 119.600 -0.539 0.000 2.319 150 M HA -0.025 4.451 4.480 -0.007 0.000 0.265 150 M C 2.068 178.097 176.300 -0.451 0.000 1.068 150 M CA 1.762 56.619 55.300 -0.738 0.000 1.118 150 M CB -0.201 32.148 32.600 -0.418 0.000 1.395 150 M HN 0.453 nan 8.290 nan 0.000 0.435 151 E N -1.411 118.550 120.200 -0.399 0.000 2.400 151 E HA -0.033 4.313 4.350 -0.007 0.000 0.195 151 E C 1.561 177.812 176.600 -0.582 0.000 1.012 151 E CA 0.390 56.517 56.400 -0.456 0.000 0.875 151 E CB 0.402 29.784 29.700 -0.530 0.000 0.859 151 E HN 0.522 nan 8.360 nan 0.000 0.498 152 H N -0.964 117.884 119.070 -0.370 0.000 2.594 152 H HA 0.203 4.755 4.556 -0.007 0.000 0.274 152 H C 1.050 176.290 175.328 -0.146 0.000 0.982 152 H CA 0.660 56.525 56.048 -0.306 0.000 1.228 152 H CB 0.445 29.931 29.762 -0.460 0.000 1.447 152 H HN 0.043 nan 8.280 nan 0.000 0.485 153 G N 0.572 109.363 108.800 -0.015 0.000 2.528 153 G HA2 0.276 4.232 3.960 -0.007 0.000 0.289 153 G HA3 0.276 4.232 3.960 -0.007 0.000 0.289 153 G C -0.368 174.646 174.900 0.190 0.000 1.192 153 G CA -0.262 44.900 45.100 0.104 0.000 0.921 153 G HN 0.031 nan 8.290 nan 0.000 0.512 154 T N 0.550 115.242 114.554 0.230 0.000 2.817 154 T HA 0.255 4.601 4.350 -0.007 0.000 0.293 154 T C 0.353 175.197 174.700 0.241 0.000 0.964 154 T CA -0.124 62.097 62.100 0.203 0.000 1.085 154 T CB 1.050 70.000 68.868 0.137 0.000 0.921 154 T HN 0.405 nan 8.240 nan 0.000 0.502 155 K N 3.800 124.295 120.400 0.158 0.000 2.310 155 K HA 0.287 4.603 4.320 -0.007 0.000 0.290 155 K C 0.776 177.309 176.600 -0.112 0.000 1.077 155 K CA -0.263 55.929 56.287 -0.158 0.000 0.922 155 K CB 0.131 32.496 32.500 -0.226 0.000 1.057 155 K HN 0.578 nan 8.250 nan 0.000 0.479 156 I N 3.904 124.410 120.570 -0.106 0.000 2.852 156 I HA -0.025 4.141 4.170 -0.007 0.000 0.264 156 I C 0.371 176.507 176.117 0.033 0.000 1.179 156 I CA 0.234 61.521 61.300 -0.023 0.000 1.480 156 I CB 0.068 38.063 38.000 -0.008 0.000 1.111 156 I HN 0.566 nan 8.210 nan 0.000 0.441 157 Y N 0.000 120.179 120.300 -0.202 0.000 2.660 157 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 157 Y CA 0.000 57.999 58.100 -0.168 0.000 1.940 157 Y CB 0.000 38.375 38.460 -0.142 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758