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 1g1t_1_A DATA FIRST_RESID 1 DATA SEQUENCE WSYNTSTEAM TYDEASAYcQ QRYTHLVAIQ NKEEIEYLNS ILSYSPSYYW DATA SEQUENCE IGIRKVNNVW VWVGTQKPLT EEAKNWAPGE PNNRQKDEDc VEIYIKREKD DATA SEQUENCE VGMWNDERcS KKKLALcYTA AcTNTScSGH GEcVETINNY TcKcDPGFSG DATA SEQUENCE LKcEQIV 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.326 176.519 -0.321 0.000 1.175 1 W CA 0.000 57.257 57.345 -0.146 0.000 1.226 1 W CB 0.000 29.401 29.460 -0.098 0.000 1.126 2 S N 0.105 115.794 115.700 -0.019 0.000 2.607 2 S HA 0.869 5.338 4.470 -0.000 0.000 0.303 2 S C -1.536 172.859 174.600 -0.340 0.000 1.086 2 S CA -0.782 57.316 58.200 -0.171 0.000 0.995 2 S CB 2.088 65.280 63.200 -0.014 0.000 1.084 2 S HN 0.443 nan 8.310 nan 0.000 0.507 3 Y N 0.275 120.591 120.300 0.026 0.000 2.446 3 Y HA 0.653 5.203 4.550 -0.000 0.000 0.338 3 Y C 0.189 175.999 175.900 -0.150 0.000 1.055 3 Y CA -0.786 57.275 58.100 -0.065 0.000 1.101 3 Y CB 1.775 40.229 38.460 -0.010 0.000 1.221 3 Y HN 0.805 nan 8.280 nan 0.000 0.460 4 N N -0.771 117.881 118.700 -0.080 0.000 2.494 4 N HA 0.672 5.412 4.740 -0.000 0.000 0.270 4 N C -1.458 174.040 175.510 -0.021 0.000 1.285 4 N CA -0.939 51.996 53.050 -0.190 0.000 0.812 4 N CB 2.393 40.425 38.487 -0.758 0.000 1.557 4 N HN 0.649 nan 8.380 nan 0.000 0.487 5 T N -2.654 111.953 114.554 0.090 0.000 2.901 5 T HA 0.719 5.069 4.350 -0.000 0.000 0.293 5 T C -0.299 174.511 174.700 0.183 0.000 1.084 5 T CA -0.847 61.358 62.100 0.175 0.000 1.008 5 T CB 1.125 70.130 68.868 0.229 0.000 1.170 5 T HN 0.442 nan 8.240 nan 0.000 0.509 6 S N 0.322 116.030 115.700 0.013 0.000 2.669 6 S HA 0.441 4.911 4.470 -0.000 0.000 0.270 6 S C 0.782 175.333 174.600 -0.083 0.000 1.225 6 S CA -0.421 57.653 58.200 -0.209 0.000 0.991 6 S CB 0.789 63.541 63.200 -0.747 0.000 0.987 6 S HN 0.776 nan 8.310 nan 0.000 0.552 7 T N 0.421 114.935 114.554 -0.067 0.000 3.039 7 T HA 0.188 4.538 4.350 -0.000 0.000 0.250 7 T C 0.159 174.802 174.700 -0.095 0.000 1.052 7 T CA 0.471 62.542 62.100 -0.047 0.000 1.125 7 T CB -0.108 68.760 68.868 0.001 0.000 0.908 7 T HN 0.569 nan 8.240 nan 0.000 0.473 8 E N 1.492 121.625 120.200 -0.111 0.000 2.277 8 E HA 0.622 4.972 4.350 -0.000 0.000 0.274 8 E C -0.482 176.035 176.600 -0.138 0.000 1.022 8 E CA -0.455 55.881 56.400 -0.106 0.000 0.853 8 E CB 1.426 31.085 29.700 -0.067 0.000 1.086 8 E HN 0.282 nan 8.360 nan 0.000 0.397 9 A N 3.403 126.152 122.820 -0.119 0.000 2.354 9 A HA 0.619 4.939 4.320 -0.000 0.000 0.269 9 A C 0.226 177.792 177.584 -0.030 0.000 1.109 9 A CA -0.254 51.717 52.037 -0.109 0.000 0.800 9 A CB 0.063 18.985 19.000 -0.130 0.000 1.045 9 A HN 0.666 nan 8.150 nan 0.000 0.489 10 M N 0.710 120.340 119.600 0.049 0.000 2.755 10 M HA 0.607 5.087 4.480 -0.000 0.000 0.273 10 M C -0.018 176.452 176.300 0.285 0.000 1.278 10 M CA -0.601 54.764 55.300 0.108 0.000 0.819 10 M CB 1.354 33.979 32.600 0.042 0.000 1.694 10 M HN 0.648 nan 8.290 nan 0.000 0.460 11 T N -1.440 113.238 114.554 0.207 0.000 2.748 11 T HA 0.134 4.484 4.350 -0.000 0.000 0.304 11 T C 0.679 175.391 174.700 0.020 0.000 1.041 11 T CA 0.120 62.358 62.100 0.231 0.000 1.033 11 T CB 0.611 69.545 68.868 0.110 0.000 0.995 11 T HN 0.739 nan 8.240 nan 0.000 0.536 12 Y N 1.000 121.008 120.300 -0.486 0.000 2.145 12 Y HA -0.149 4.401 4.550 -0.000 0.000 0.286 12 Y C 2.141 177.828 175.900 -0.355 0.000 1.145 12 Y CA 2.245 59.785 58.100 -0.934 0.000 1.148 12 Y CB -0.584 37.186 38.460 -1.150 0.000 0.981 12 Y HN 0.700 nan 8.280 nan 0.000 0.507 13 D N 0.291 120.632 120.400 -0.100 0.000 2.123 13 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 13 D C 1.923 178.149 176.300 -0.123 0.000 0.992 13 D CA 1.879 55.835 54.000 -0.074 0.000 0.833 13 D CB -0.237 40.580 40.800 0.027 0.000 0.954 13 D HN 0.630 nan 8.370 nan 0.000 0.455 14 E N 0.634 120.788 120.200 -0.076 0.000 2.106 14 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 14 E C 2.129 178.714 176.600 -0.025 0.000 0.984 14 E CA 0.839 57.225 56.400 -0.024 0.000 0.806 14 E CB -0.013 29.697 29.700 0.017 0.000 0.750 14 E HN 0.183 nan 8.360 nan 0.000 0.458 15 A N 1.065 123.826 122.820 -0.099 0.000 1.930 15 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 15 A C 2.271 179.806 177.584 -0.082 0.000 1.175 15 A CA 1.628 53.631 52.037 -0.058 0.000 0.627 15 A CB -0.540 18.446 19.000 -0.024 0.000 0.815 15 A HN 0.212 nan 8.150 nan 0.000 0.443 16 S N -0.279 115.232 115.700 -0.315 0.000 2.356 16 S HA -0.061 4.409 4.470 -0.000 0.000 0.223 16 S C 2.188 176.704 174.600 -0.141 0.000 1.032 16 S CA 1.657 59.714 58.200 -0.238 0.000 1.005 16 S CB -0.477 62.521 63.200 -0.337 0.000 0.867 16 S HN 0.809 nan 8.310 nan 0.000 0.449 17 A N 0.056 122.816 122.820 -0.100 0.000 1.902 17 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 17 A C 2.024 179.584 177.584 -0.039 0.000 1.181 17 A CA 1.660 53.651 52.037 -0.077 0.000 0.623 17 A CB -1.228 17.747 19.000 -0.041 0.000 0.818 17 A HN 0.771 nan 8.150 nan 0.000 0.443 18 Y N 0.237 120.483 120.300 -0.090 0.000 2.128 18 Y HA -0.313 4.237 4.550 -0.000 0.000 0.284 18 Y C 2.565 178.435 175.900 -0.050 0.000 1.154 18 Y CA 1.851 59.918 58.100 -0.054 0.000 1.149 18 Y CB -0.768 37.692 38.460 -0.001 0.000 0.976 18 Y HN 0.370 nan 8.280 nan 0.000 0.505 19 c N 0.480 119.194 118.600 0.189 0.000 2.440 19 c HA -0.178 4.392 4.570 -0.000 0.000 0.278 19 c C 2.587 176.619 174.090 -0.097 0.000 1.295 19 c CA 1.367 57.782 56.329 0.144 0.000 1.738 19 c CB -1.145 41.494 42.510 0.214 0.000 1.987 19 c HN 0.636 nan 8.230 nan 0.000 0.492 20 Q N -0.241 119.425 119.800 -0.223 0.000 2.172 20 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 20 Q C 2.423 178.275 176.000 -0.247 0.000 0.964 20 Q CA 0.932 56.558 55.803 -0.295 0.000 0.855 20 Q CB -0.248 28.259 28.738 -0.385 0.000 0.918 20 Q HN 0.647 nan 8.270 nan 0.000 0.444 21 Q N 0.862 120.508 119.800 -0.257 0.000 2.083 21 Q HA -0.104 4.236 4.340 -0.000 0.000 0.198 21 Q C 1.742 177.523 176.000 -0.365 0.000 0.969 21 Q CA 1.374 57.016 55.803 -0.268 0.000 0.838 21 Q CB 0.260 28.851 28.738 -0.244 0.000 0.900 21 Q HN 0.315 nan 8.270 nan 0.000 0.436 22 R N -1.821 118.347 120.500 -0.554 0.000 2.128 22 R HA 0.065 4.405 4.340 -0.000 0.000 0.211 22 R C 0.607 176.337 176.300 -0.950 0.000 1.067 22 R CA 0.604 56.183 56.100 -0.868 0.000 1.010 22 R CB 0.329 29.819 30.300 -1.350 0.000 0.922 22 R HN 0.135 nan 8.270 nan 0.000 0.457 23 Y N -1.456 118.724 120.300 -0.201 0.000 3.310 23 Y HA 0.308 4.858 4.550 -0.000 0.000 0.309 23 Y C 1.842 177.602 175.900 -0.232 0.000 1.629 23 Y CA -0.636 57.354 58.100 -0.183 0.000 0.862 23 Y CB -0.106 38.264 38.460 -0.151 0.000 1.296 23 Y HN -0.336 nan 8.280 nan 0.000 0.737 24 T N -1.262 113.201 114.554 -0.152 0.000 2.904 24 T HA 0.114 4.464 4.350 -0.000 0.000 0.243 24 T C -0.258 174.284 174.700 -0.264 0.000 1.024 24 T CA 1.202 63.109 62.100 -0.320 0.000 1.158 24 T CB -0.032 68.455 68.868 -0.635 0.000 0.867 24 T HN 0.410 nan 8.240 nan 0.000 0.429 25 H N -1.570 117.235 119.070 -0.443 0.000 2.849 25 H HA 0.381 4.937 4.556 -0.000 0.000 0.271 25 H C -1.442 173.908 175.328 0.036 0.000 1.461 25 H CA -0.996 54.980 56.048 -0.120 0.000 1.146 25 H CB 0.152 29.927 29.762 0.022 0.000 1.834 25 H HN 0.030 nan 8.280 nan 0.000 0.555 26 L N 1.525 123.085 121.223 0.562 0.000 2.461 26 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 26 L C 1.024 178.099 176.870 0.340 0.000 1.197 26 L CA -0.166 54.881 54.840 0.346 0.000 0.836 26 L CB 0.477 42.694 42.059 0.264 0.000 1.105 26 L HN 0.284 nan 8.230 nan 0.000 0.477 27 V N 3.407 123.454 119.914 0.222 0.000 2.814 27 V HA 0.186 4.306 4.120 -0.000 0.000 0.307 27 V C 0.470 176.414 176.094 -0.251 0.000 1.089 27 V CA 0.005 62.291 62.300 -0.024 0.000 1.212 27 V CB 1.030 32.806 31.823 -0.079 0.000 0.912 27 V HN 0.833 nan 8.190 nan 0.000 0.497 28 A N 7.622 129.965 122.820 -0.794 0.000 2.337 28 A HA 0.812 5.131 4.320 -0.000 0.000 0.329 28 A C -0.657 176.180 177.584 -1.246 0.000 1.146 28 A CA -0.732 50.635 52.037 -1.117 0.000 0.800 28 A CB 0.953 19.427 19.000 -0.876 0.000 1.220 28 A HN 0.800 nan 8.150 nan 0.000 0.472 29 I N 1.605 121.092 120.570 -1.804 0.000 2.433 29 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 29 I C 0.608 176.464 176.117 -0.434 0.000 1.001 29 I CA -0.209 60.654 61.300 -0.728 0.000 1.119 29 I CB 2.130 39.959 38.000 -0.285 0.000 1.289 29 I HN 0.885 nan 8.210 nan 0.000 0.438 30 Q N 3.762 123.517 119.800 -0.076 0.000 2.392 30 Q HA 0.142 4.482 4.340 -0.000 0.000 0.219 30 Q C -0.428 175.607 176.000 0.058 0.000 0.895 30 Q CA 0.297 56.101 55.803 0.002 0.000 0.929 30 Q CB 0.502 29.243 28.738 0.004 0.000 1.077 30 Q HN 0.840 nan 8.270 nan 0.000 0.532 31 N N -2.125 116.618 118.700 0.071 0.000 3.179 31 N HA 0.138 4.878 4.740 -0.000 0.000 0.250 31 N C -0.377 175.169 175.510 0.061 0.000 1.507 31 N CA -0.698 52.389 53.050 0.062 0.000 0.883 31 N CB 0.503 39.013 38.487 0.038 0.000 1.435 31 N HN -0.382 nan 8.380 nan 0.000 0.532 32 K N -0.102 120.318 120.400 0.033 0.000 2.217 32 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 32 K C 0.698 177.321 176.600 0.038 0.000 1.051 32 K CA 1.091 57.389 56.287 0.019 0.000 0.952 32 K CB -0.260 32.235 32.500 -0.008 0.000 0.736 32 K HN 0.583 nan 8.250 nan 0.000 0.453 33 E N 1.186 121.413 120.200 0.046 0.000 2.110 33 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 33 E C 1.816 178.479 176.600 0.105 0.000 0.988 33 E CA 1.126 57.562 56.400 0.061 0.000 0.804 33 E CB -0.056 29.669 29.700 0.042 0.000 0.745 33 E HN 0.403 nan 8.360 nan 0.000 0.458 34 E N -0.000 120.269 120.200 0.116 0.000 2.106 34 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 34 E C 2.028 178.703 176.600 0.126 0.000 0.984 34 E CA 0.714 57.216 56.400 0.171 0.000 0.806 34 E CB -0.091 29.731 29.700 0.202 0.000 0.750 34 E HN 0.279 nan 8.360 nan 0.000 0.458 35 I N 1.043 121.665 120.570 0.086 0.000 2.252 35 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 35 I C 2.631 178.765 176.117 0.029 0.000 1.102 35 I CA 1.118 62.452 61.300 0.056 0.000 1.385 35 I CB -0.215 37.821 38.000 0.061 0.000 1.064 35 I HN 0.135 nan 8.210 nan 0.000 0.414 36 E N 0.652 120.880 120.200 0.047 0.000 2.077 36 E HA -0.294 4.056 4.350 -0.000 0.000 0.193 36 E C 2.270 178.893 176.600 0.038 0.000 0.989 36 E CA 1.375 57.797 56.400 0.036 0.000 0.800 36 E CB -0.187 29.541 29.700 0.047 0.000 0.746 36 E HN 0.498 nan 8.360 nan 0.000 0.452 37 Y N 1.098 121.383 120.300 -0.025 0.000 2.145 37 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 37 Y C 1.895 177.741 175.900 -0.090 0.000 1.145 37 Y CA 1.695 59.775 58.100 -0.032 0.000 1.148 37 Y CB -0.324 38.136 38.460 0.001 0.000 0.981 37 Y HN 0.019 nan 8.280 nan 0.000 0.507 38 L N 0.293 121.353 121.223 -0.273 0.000 2.083 38 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 38 L C 2.229 178.900 176.870 -0.331 0.000 1.083 38 L CA 1.829 56.405 54.840 -0.440 0.000 0.752 38 L CB -0.710 41.132 42.059 -0.363 0.000 0.899 38 L HN 0.281 nan 8.230 nan 0.000 0.433 39 N N -0.794 117.797 118.700 -0.182 0.000 2.381 39 N HA -0.134 4.606 4.740 -0.000 0.000 0.182 39 N C 1.785 177.231 175.510 -0.108 0.000 1.025 39 N CA 1.144 54.133 53.050 -0.100 0.000 0.888 39 N CB 0.188 38.657 38.487 -0.029 0.000 0.965 39 N HN 0.120 nan 8.380 nan 0.000 0.438 40 S N -0.433 115.166 115.700 -0.169 0.000 2.371 40 S HA 0.084 4.553 4.470 -0.000 0.000 0.219 40 S C 1.656 176.139 174.600 -0.194 0.000 1.040 40 S CA 0.163 58.277 58.200 -0.144 0.000 0.958 40 S CB -0.105 63.023 63.200 -0.120 0.000 0.860 40 S HN 0.287 nan 8.310 nan 0.000 0.487 41 I N 1.925 122.272 120.570 -0.371 0.000 2.286 41 I HA 0.064 4.234 4.170 -0.000 0.000 0.245 41 I C 0.202 176.189 176.117 -0.217 0.000 1.104 41 I CA 0.801 61.897 61.300 -0.341 0.000 1.397 41 I CB -0.249 37.384 38.000 -0.611 0.000 1.072 41 I HN 0.148 nan 8.210 nan 0.000 0.417 42 L N 0.891 121.964 121.223 -0.250 0.000 2.416 42 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 42 L C 0.724 177.581 176.870 -0.022 0.000 1.161 42 L CA -0.214 54.522 54.840 -0.173 0.000 0.845 42 L CB 0.273 42.112 42.059 -0.367 0.000 1.119 42 L HN 0.016 nan 8.230 nan 0.000 0.464 43 S N 1.321 117.060 115.700 0.065 0.000 2.576 43 S HA 0.091 4.561 4.470 -0.000 0.000 0.276 43 S C -0.387 174.338 174.600 0.208 0.000 1.339 43 S CA -0.362 57.911 58.200 0.121 0.000 1.039 43 S CB 0.374 63.631 63.200 0.096 0.000 0.902 43 S HN 0.352 nan 8.310 nan 0.000 0.516 44 Y N 2.403 122.750 120.300 0.078 0.000 2.511 44 Y HA 0.328 4.878 4.550 -0.000 0.000 0.332 44 Y C 0.309 176.210 175.900 0.000 0.000 1.177 44 Y CA 0.152 58.297 58.100 0.074 0.000 1.422 44 Y CB 0.449 38.926 38.460 0.028 0.000 1.271 44 Y HN 0.494 nan 8.280 nan 0.000 0.550 45 S N 7.483 122.586 115.700 -0.995 0.000 2.614 45 S HA 0.394 4.864 4.470 -0.000 0.000 0.288 45 S C -2.082 171.677 174.600 -1.401 0.000 1.137 45 S CA -1.527 56.074 58.200 -0.998 0.000 0.992 45 S CB 1.584 64.345 63.200 -0.733 0.000 1.026 45 S HN 0.618 nan 8.310 nan 0.000 0.486 46 P HA 0.009 nan 4.420 nan 0.000 0.228 46 P C 0.784 177.576 177.300 -0.848 0.000 1.151 46 P CA 0.675 63.262 63.100 -0.855 0.000 0.770 46 P CB 0.105 31.591 31.700 -0.357 0.000 0.786 47 S N -2.271 112.995 115.700 -0.723 0.000 2.524 47 S HA 0.089 4.559 4.470 -0.000 0.000 0.216 47 S C -0.067 174.253 174.600 -0.467 0.000 0.987 47 S CA -0.199 57.699 58.200 -0.504 0.000 0.909 47 S CB -0.674 62.286 63.200 -0.400 0.000 0.781 47 S HN 0.053 nan 8.310 nan 0.000 0.521 48 Y N -0.798 119.274 120.300 -0.380 0.000 2.658 48 Y HA -0.300 4.250 4.550 -0.000 0.000 0.455 48 Y C -0.436 175.185 175.900 -0.465 0.000 1.562 48 Y CA -0.295 57.648 58.100 -0.262 0.000 1.748 48 Y CB -0.969 37.454 38.460 -0.061 0.000 1.846 48 Y HN 0.203 nan 8.280 nan 0.000 0.407 49 Y N -1.963 118.327 120.300 -0.016 0.000 2.499 49 Y HA 0.466 5.016 4.550 -0.000 0.000 0.347 49 Y C -0.554 175.298 175.900 -0.080 0.000 0.987 49 Y CA -1.517 56.531 58.100 -0.087 0.000 1.044 49 Y CB 1.196 39.647 38.460 -0.016 0.000 1.245 49 Y HN 0.438 nan 8.280 nan 0.000 0.461 50 W N 4.881 126.290 121.300 0.181 0.000 2.272 50 W HA 0.604 5.264 4.660 -0.000 0.000 0.318 50 W C -0.021 176.568 176.519 0.117 0.000 1.255 50 W CA -0.543 56.888 57.345 0.144 0.000 1.200 50 W CB 0.837 30.385 29.460 0.147 0.000 1.170 50 W HN 0.342 nan 8.180 nan 0.000 0.549 51 I N 0.288 121.080 120.570 0.370 0.000 2.863 51 I HA 0.785 4.955 4.170 -0.000 0.000 0.311 51 I C 0.650 176.929 176.117 0.271 0.000 1.026 51 I CA -1.300 60.116 61.300 0.194 0.000 1.077 51 I CB 1.686 39.664 38.000 -0.036 0.000 1.262 51 I HN 0.513 nan 8.210 nan 0.000 0.461 52 G N 4.910 113.873 108.800 0.271 0.000 3.209 52 G HA2 0.496 4.456 3.960 -0.000 0.000 0.274 52 G HA3 0.496 4.456 3.960 -0.000 0.000 0.274 52 G C -0.626 174.433 174.900 0.264 0.000 0.850 52 G CA -0.105 45.160 45.100 0.276 0.000 1.907 52 G HN 0.604 nan 8.290 nan 0.000 0.591 53 I N 0.464 121.091 120.570 0.096 0.000 2.752 53 I HA 0.628 4.798 4.170 -0.000 0.000 0.295 53 I C -1.301 174.824 176.117 0.014 0.000 1.219 53 I CA -1.149 60.071 61.300 -0.134 0.000 1.030 53 I CB 2.161 39.736 38.000 -0.710 0.000 1.259 53 I HN 0.155 nan 8.210 nan 0.000 0.423 54 R N 4.467 124.988 120.500 0.034 0.000 2.774 54 R HA 0.419 4.759 4.340 -0.000 0.000 0.272 54 R C -1.406 174.784 176.300 -0.184 0.000 1.000 54 R CA -1.036 55.043 56.100 -0.034 0.000 0.906 54 R CB 1.944 32.161 30.300 -0.137 0.000 1.227 54 R HN 0.500 nan 8.270 nan 0.000 0.468 55 K N 1.530 121.586 120.400 -0.573 0.000 2.268 55 K HA 0.364 4.684 4.320 -0.000 0.000 0.276 55 K C -0.991 175.323 176.600 -0.476 0.000 1.080 55 K CA -0.343 55.388 56.287 -0.927 0.000 0.910 55 K CB 0.789 32.371 32.500 -1.530 0.000 1.163 55 K HN 0.261 nan 8.250 nan 0.000 0.465 56 V N 5.597 125.311 119.914 -0.333 0.000 2.357 56 V HA 0.168 4.288 4.120 -0.000 0.000 0.284 56 V C 0.483 176.472 176.094 -0.176 0.000 1.018 56 V CA -0.797 61.383 62.300 -0.201 0.000 0.841 56 V CB 0.912 32.662 31.823 -0.122 0.000 0.991 56 V HN 1.122 nan 8.190 nan 0.000 0.437 57 N N 4.225 122.833 118.700 -0.155 0.000 2.727 57 N HA -0.261 4.479 4.740 -0.000 0.000 0.249 57 N C 0.746 176.171 175.510 -0.142 0.000 1.048 57 N CA 0.757 53.735 53.050 -0.120 0.000 0.714 57 N CB -0.488 37.951 38.487 -0.080 0.000 0.959 57 N HN 0.993 nan 8.380 nan 0.000 0.544 58 N N -1.369 117.203 118.700 -0.212 0.000 2.828 58 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 58 N C -1.461 173.900 175.510 -0.248 0.000 1.044 58 N CA 1.414 54.320 53.050 -0.239 0.000 0.851 58 N CB -0.697 37.707 38.487 -0.138 0.000 1.136 58 N HN 0.243 nan 8.380 nan 0.000 0.572 59 V N 0.681 120.443 119.914 -0.254 0.000 2.448 59 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 59 V C 0.092 176.054 176.094 -0.221 0.000 1.025 59 V CA -0.701 61.507 62.300 -0.153 0.000 0.859 59 V CB 0.947 32.739 31.823 -0.052 0.000 0.988 59 V HN 0.205 nan 8.190 nan 0.000 0.431 60 W N 3.852 125.142 121.300 -0.017 0.000 2.304 60 W HA 0.554 5.214 4.660 -0.000 0.000 0.313 60 W C -0.237 176.170 176.519 -0.186 0.000 1.323 60 W CA -0.149 57.143 57.345 -0.089 0.000 1.223 60 W CB 0.964 30.414 29.460 -0.016 0.000 1.237 60 W HN 0.308 nan 8.180 nan 0.000 0.535 61 V N 3.699 123.592 119.914 -0.035 0.000 2.638 61 V HA 0.310 4.430 4.120 -0.000 0.000 0.306 61 V C -0.814 175.200 176.094 -0.133 0.000 1.052 61 V CA -1.491 60.763 62.300 -0.077 0.000 0.885 61 V CB 1.015 32.835 31.823 -0.005 0.000 0.999 61 V HN 0.433 nan 8.190 nan 0.000 0.424 62 W N 3.629 124.968 121.300 0.065 0.000 2.368 62 W HA 0.359 5.019 4.660 -0.000 0.000 0.316 62 W C 1.439 177.949 176.519 -0.015 0.000 1.375 62 W CA -0.262 57.086 57.345 0.006 0.000 1.261 62 W CB 0.984 30.440 29.460 -0.007 0.000 1.298 62 W HN 0.622 nan 8.180 nan 0.000 0.539 63 V N 1.565 121.557 119.914 0.129 0.000 2.515 63 V HA -0.103 4.017 4.120 -0.000 0.000 0.250 63 V C 1.766 177.805 176.094 -0.092 0.000 1.058 63 V CA 2.134 64.413 62.300 -0.036 0.000 1.064 63 V CB -1.189 30.532 31.823 -0.170 0.000 0.675 63 V HN 0.793 nan 8.190 nan 0.000 0.461 64 G N 0.830 109.600 108.800 -0.050 0.000 2.430 64 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 64 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 64 G C 1.633 176.705 174.900 0.287 0.000 1.146 64 G CA 1.462 46.682 45.100 0.200 0.000 0.793 64 G HN 0.696 nan 8.290 nan 0.000 0.537 65 T N -3.350 111.345 114.554 0.236 0.000 2.990 65 T HA 0.204 4.553 4.350 -0.000 0.000 0.250 65 T C 1.177 175.989 174.700 0.186 0.000 1.041 65 T CA 0.742 62.971 62.100 0.216 0.000 1.010 65 T CB 0.073 69.056 68.868 0.190 0.000 1.003 65 T HN 0.350 nan 8.240 nan 0.000 0.499 66 Q N 0.343 120.258 119.800 0.192 0.000 2.489 66 Q HA -0.150 4.190 4.340 -0.000 0.000 0.259 66 Q C -0.730 175.368 176.000 0.163 0.000 0.934 66 Q CA 0.731 56.626 55.803 0.153 0.000 1.131 66 Q CB -1.567 27.240 28.738 0.116 0.000 1.472 66 Q HN 0.615 nan 8.270 nan 0.000 0.560 67 K N 1.755 122.297 120.400 0.236 0.000 2.156 67 K HA 0.399 4.719 4.320 -0.000 0.000 0.271 67 K C -2.189 174.580 176.600 0.282 0.000 0.995 67 K CA -1.809 54.625 56.287 0.244 0.000 0.890 67 K CB 1.114 33.772 32.500 0.262 0.000 1.073 67 K HN -0.076 nan 8.250 nan 0.000 0.454 68 P HA -0.019 nan 4.420 nan 0.000 0.272 68 P C -0.501 176.936 177.300 0.229 0.000 1.223 68 P CA -0.623 62.573 63.100 0.159 0.000 0.784 68 P CB 0.565 32.340 31.700 0.124 0.000 0.923 69 L N 2.732 124.051 121.223 0.159 0.000 2.499 69 L HA 0.161 4.501 4.340 -0.000 0.000 0.273 69 L C 0.490 177.525 176.870 0.276 0.000 1.195 69 L CA 0.894 55.879 54.840 0.242 0.000 0.882 69 L CB -0.305 41.853 42.059 0.165 0.000 1.133 69 L HN 0.542 nan 8.230 nan 0.000 0.483 70 T N 0.799 115.544 114.554 0.319 0.000 2.943 70 T HA 0.381 4.730 4.350 -0.000 0.000 0.284 70 T C 0.780 175.589 174.700 0.183 0.000 1.015 70 T CA -0.732 61.499 62.100 0.219 0.000 1.042 70 T CB 1.197 70.180 68.868 0.192 0.000 1.055 70 T HN 0.618 nan 8.240 nan 0.000 0.500 71 E N 0.750 121.027 120.200 0.129 0.000 2.150 71 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 71 E C 2.015 178.652 176.600 0.063 0.000 0.985 71 E CA 1.522 57.978 56.400 0.093 0.000 0.814 71 E CB -0.126 29.618 29.700 0.073 0.000 0.752 71 E HN 0.990 nan 8.360 nan 0.000 0.466 72 E N 0.363 120.606 120.200 0.072 0.000 2.274 72 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 72 E C 1.818 178.449 176.600 0.053 0.000 0.996 72 E CA 0.995 57.424 56.400 0.049 0.000 0.840 72 E CB 0.016 29.746 29.700 0.049 0.000 0.772 72 E HN 0.114 nan 8.360 nan 0.000 0.491 73 A N 1.664 124.555 122.820 0.118 0.000 1.956 73 A HA 0.032 4.352 4.320 -0.000 0.000 0.212 73 A C 1.310 178.941 177.584 0.079 0.000 1.188 73 A CA 0.073 52.223 52.037 0.189 0.000 0.675 73 A CB -0.201 19.023 19.000 0.373 0.000 0.845 73 A HN 0.145 nan 8.150 nan 0.000 0.455 74 K N 0.795 121.196 120.400 0.001 0.000 2.511 74 K HA -0.119 4.200 4.320 -0.000 0.000 0.277 74 K C -0.593 175.536 176.600 -0.786 0.000 1.025 74 K CA 0.861 56.936 56.287 -0.353 0.000 1.112 74 K CB -0.076 32.378 32.500 -0.078 0.000 0.859 74 K HN 0.298 nan 8.250 nan 0.000 0.485 75 N N 4.688 122.343 118.700 -1.741 0.000 2.622 75 N HA 0.162 4.902 4.740 -0.000 0.000 0.293 75 N C -1.756 172.999 175.510 -1.260 0.000 1.788 75 N CA -0.499 51.709 53.050 -1.403 0.000 0.860 75 N CB 0.247 37.889 38.487 -1.408 0.000 1.388 75 N HN 0.432 nan 8.380 nan 0.000 0.496 76 W N 1.556 122.488 121.300 -0.613 0.000 2.158 76 W HA 0.480 5.140 4.660 -0.000 0.000 0.339 76 W C 1.117 177.525 176.519 -0.186 0.000 1.294 76 W CA -0.656 56.521 57.345 -0.280 0.000 1.231 76 W CB 0.544 29.907 29.460 -0.162 0.000 1.143 76 W HN 0.150 nan 8.180 nan 0.000 0.571 77 A N 4.293 127.235 122.820 0.203 0.000 2.366 77 A HA 0.398 4.718 4.320 -0.000 0.000 0.249 77 A C -2.261 175.402 177.584 0.132 0.000 1.084 77 A CA -1.362 50.771 52.037 0.159 0.000 0.794 77 A CB -0.467 18.700 19.000 0.279 0.000 1.034 77 A HN 0.409 nan 8.150 nan 0.000 0.491 78 P HA 0.241 nan 4.420 nan 0.000 0.261 78 P C 0.940 178.270 177.300 0.049 0.000 1.183 78 P CA 2.027 65.158 63.100 0.052 0.000 0.761 78 P CB 0.540 32.260 31.700 0.033 0.000 0.785 79 G N 1.565 110.378 108.800 0.022 0.000 2.195 79 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.246 79 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.246 79 G C 0.072 174.958 174.900 -0.024 0.000 0.984 79 G CA -0.284 44.817 45.100 0.002 0.000 0.633 79 G HN 0.507 nan 8.290 nan 0.000 0.525 80 E N 1.259 121.448 120.200 -0.017 0.000 2.222 80 E HA 0.534 4.884 4.350 -0.000 0.000 0.272 80 E C -2.371 173.961 176.600 -0.446 0.000 0.982 80 E CA -1.897 54.440 56.400 -0.104 0.000 0.842 80 E CB 1.888 31.652 29.700 0.107 0.000 1.144 80 E HN 0.275 nan 8.360 nan 0.000 0.397 81 P HA 0.190 nan 4.420 nan 0.000 0.282 81 P C -0.134 177.023 177.300 -0.238 0.000 1.249 81 P CA -0.309 62.444 63.100 -0.578 0.000 0.806 81 P CB 0.763 31.940 31.700 -0.873 0.000 0.984 82 N N 0.217 118.860 118.700 -0.095 0.000 2.118 82 N HA 0.035 4.775 4.740 -0.000 0.000 0.226 82 N C -0.718 174.791 175.510 -0.003 0.000 1.305 82 N CA -0.208 52.817 53.050 -0.042 0.000 0.890 82 N CB -0.805 37.670 38.487 -0.019 0.000 1.118 82 N HN 0.099 nan 8.380 nan 0.000 0.511 83 N N 1.144 119.858 118.700 0.023 0.000 2.521 83 N HA 0.198 4.938 4.740 -0.000 0.000 0.236 83 N C -0.589 174.939 175.510 0.030 0.000 1.067 83 N CA -0.241 52.834 53.050 0.042 0.000 0.939 83 N CB 0.689 39.223 38.487 0.078 0.000 1.201 83 N HN 0.079 nan 8.380 nan 0.000 0.511 84 R N 2.013 122.518 120.500 0.008 0.000 3.956 84 R HA 0.204 4.544 4.340 -0.000 0.000 0.237 84 R C -0.401 175.891 176.300 -0.013 0.000 1.552 84 R CA -0.160 55.934 56.100 -0.010 0.000 1.529 84 R CB 0.019 30.308 30.300 -0.018 0.000 1.376 84 R HN 0.566 nan 8.270 nan 0.000 0.733 85 Q N 0.940 120.733 119.800 -0.010 0.000 2.435 85 Q HA 0.197 4.537 4.340 -0.000 0.000 0.282 85 Q C -1.396 174.591 176.000 -0.022 0.000 1.020 85 Q CA -0.974 54.822 55.803 -0.013 0.000 0.820 85 Q CB 2.198 30.937 28.738 0.001 0.000 1.436 85 Q HN 0.034 nan 8.270 nan 0.000 0.395 86 K N 1.797 122.180 120.400 -0.028 0.000 2.524 86 K HA -0.056 4.264 4.320 -0.000 0.000 0.279 86 K C -0.743 175.840 176.600 -0.027 0.000 0.993 86 K CA 1.375 57.640 56.287 -0.036 0.000 1.030 86 K CB 0.173 32.655 32.500 -0.031 0.000 0.891 86 K HN 0.646 nan 8.250 nan 0.000 0.488 87 D N 2.974 123.347 120.400 -0.045 0.000 2.945 87 D HA -0.180 4.460 4.640 -0.000 0.000 0.225 87 D C -0.624 175.663 176.300 -0.022 0.000 1.158 87 D CA 1.248 55.222 54.000 -0.044 0.000 0.805 87 D CB -0.760 40.027 40.800 -0.021 0.000 1.098 87 D HN 0.821 nan 8.370 nan 0.000 0.426 88 E N 0.123 120.317 120.200 -0.010 0.000 2.876 88 E HA 0.009 4.359 4.350 -0.000 0.000 0.208 88 E C 0.191 176.838 176.600 0.079 0.000 0.981 88 E CA -0.073 56.354 56.400 0.045 0.000 1.174 88 E CB 0.505 30.240 29.700 0.058 0.000 1.047 88 E HN 0.252 nan 8.360 nan 0.000 0.477 89 D N 0.136 120.549 120.400 0.022 0.000 2.738 89 D HA 0.060 4.700 4.640 -0.000 0.000 0.246 89 D C 0.046 176.428 176.300 0.137 0.000 1.270 89 D CA -0.361 53.709 54.000 0.116 0.000 0.833 89 D CB -0.550 40.171 40.800 -0.132 0.000 1.040 89 D HN -0.062 nan 8.370 nan 0.000 0.487 90 c N 0.168 118.799 118.600 0.051 0.000 2.366 90 c HA 0.676 5.246 4.570 -0.000 0.000 0.345 90 c C 0.227 174.493 174.090 0.294 0.000 1.209 90 c CA -0.579 55.702 56.329 -0.080 0.000 2.050 90 c CB 1.637 43.862 42.510 -0.474 0.000 2.359 90 c HN 0.203 nan 8.230 nan 0.000 0.527 91 V N 2.862 122.967 119.914 0.318 0.000 2.656 91 V HA 0.476 4.596 4.120 -0.000 0.000 0.307 91 V C -0.195 176.066 176.094 0.279 0.000 1.051 91 V CA -0.490 61.953 62.300 0.238 0.000 0.893 91 V CB 1.700 33.453 31.823 -0.116 0.000 0.999 91 V HN 0.982 nan 8.190 nan 0.000 0.426 92 E N 4.584 124.819 120.200 0.058 0.000 2.212 92 E HA 0.733 5.083 4.350 -0.000 0.000 0.270 92 E C -1.064 175.399 176.600 -0.229 0.000 0.956 92 E CA -0.812 55.519 56.400 -0.114 0.000 0.825 92 E CB 3.024 32.544 29.700 -0.301 0.000 1.167 92 E HN 0.619 nan 8.360 nan 0.000 0.400 93 I N 2.470 122.968 120.570 -0.120 0.000 2.378 93 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 93 I C -1.077 175.048 176.117 0.013 0.000 0.992 93 I CA -1.177 60.098 61.300 -0.042 0.000 1.154 93 I CB 0.708 38.734 38.000 0.043 0.000 1.315 93 I HN 0.588 nan 8.210 nan 0.000 0.448 94 Y N 7.880 128.160 120.300 -0.035 0.000 2.889 94 Y HA 0.182 4.732 4.550 -0.000 0.000 0.367 94 Y C 0.455 176.418 175.900 0.105 0.000 1.197 94 Y CA -0.695 57.293 58.100 -0.187 0.000 1.993 94 Y CB -1.002 37.306 38.460 -0.255 0.000 2.112 94 Y HN 0.275 nan 8.280 nan 0.000 0.413 95 I N 2.130 122.944 120.570 0.406 0.000 2.662 95 I HA -0.150 4.020 4.170 -0.000 0.000 0.285 95 I C 1.081 177.457 176.117 0.432 0.000 1.161 95 I CA 0.158 61.651 61.300 0.323 0.000 1.415 95 I CB -0.006 38.148 38.000 0.256 0.000 1.385 95 I HN 0.551 nan 8.210 nan 0.000 0.552 96 K N 2.643 123.208 120.400 0.276 0.000 3.088 96 K HA -0.243 4.077 4.320 -0.000 0.000 0.273 96 K C 0.619 177.352 176.600 0.221 0.000 1.111 96 K CA 0.721 57.145 56.287 0.228 0.000 0.803 96 K CB -0.877 31.773 32.500 0.250 0.000 1.226 96 K HN 0.614 nan 8.250 nan 0.000 0.485 97 R N 1.509 122.177 120.500 0.280 0.000 2.594 97 R HA 0.009 4.349 4.340 -0.000 0.000 0.272 97 R C 1.397 177.712 176.300 0.025 0.000 1.074 97 R CA 0.305 56.528 56.100 0.206 0.000 1.105 97 R CB 0.637 30.971 30.300 0.057 0.000 1.008 97 R HN 0.292 nan 8.270 nan 0.000 0.472 98 E N 2.544 122.728 120.200 -0.026 0.000 2.070 98 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 98 E C -0.388 176.181 176.600 -0.051 0.000 1.004 98 E CA 1.493 57.860 56.400 -0.054 0.000 0.805 98 E CB 0.271 29.935 29.700 -0.060 0.000 0.744 98 E HN 0.454 nan 8.360 nan 0.000 0.451 99 K N -0.160 120.195 120.400 -0.075 0.000 2.350 99 K HA 0.150 4.469 4.320 -0.000 0.000 0.241 99 K C -0.748 175.799 176.600 -0.090 0.000 0.994 99 K CA -0.344 55.899 56.287 -0.072 0.000 0.839 99 K CB 1.408 33.864 32.500 -0.074 0.000 1.244 99 K HN -0.070 nan 8.250 nan 0.000 0.443 100 D N 0.303 120.680 120.400 -0.037 0.000 2.751 100 D HA -0.158 4.482 4.640 -0.000 0.000 0.233 100 D C -0.190 176.148 176.300 0.064 0.000 1.149 100 D CA 0.590 54.601 54.000 0.018 0.000 0.682 100 D CB -1.441 39.390 40.800 0.051 0.000 1.068 100 D HN 0.227 nan 8.370 nan 0.000 0.429 101 V N -0.128 119.805 119.914 0.033 0.000 2.584 101 V HA 0.263 4.383 4.120 -0.000 0.000 0.303 101 V C 1.797 177.938 176.094 0.078 0.000 1.035 101 V CA 1.955 64.294 62.300 0.065 0.000 1.172 101 V CB 0.601 32.445 31.823 0.036 0.000 0.896 101 V HN 0.796 nan 8.190 nan 0.000 0.486 102 G N 4.792 113.669 108.800 0.129 0.000 2.184 102 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 102 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 102 G C 0.201 175.152 174.900 0.084 0.000 0.975 102 G CA 0.693 45.855 45.100 0.103 0.000 0.642 102 G HN 0.712 nan 8.290 nan 0.000 0.536 103 M N -0.614 119.041 119.600 0.092 0.000 2.245 103 M HA 0.595 5.075 4.480 -0.000 0.000 0.292 103 M C 0.329 176.651 176.300 0.037 0.000 1.176 103 M CA -0.516 54.757 55.300 -0.046 0.000 1.035 103 M CB 0.559 33.166 32.600 0.011 0.000 1.440 103 M HN 0.175 nan 8.290 nan 0.000 0.494 104 W N 0.696 121.858 121.300 -0.229 0.000 2.578 104 W HA 0.533 5.192 4.660 -0.000 0.000 0.346 104 W C -0.578 175.825 176.519 -0.192 0.000 1.075 104 W CA -0.990 56.140 57.345 -0.359 0.000 1.233 104 W CB 0.279 29.397 29.460 -0.571 0.000 1.358 104 W HN 0.487 nan 8.180 nan 0.000 0.574 105 N N 1.477 120.163 118.700 -0.023 0.000 2.369 105 N HA 0.124 4.864 4.740 -0.000 0.000 0.287 105 N C -1.472 174.131 175.510 0.155 0.000 1.067 105 N CA -0.412 52.675 53.050 0.062 0.000 0.888 105 N CB 1.288 39.678 38.487 -0.161 0.000 1.616 105 N HN 0.329 nan 8.380 nan 0.000 0.482 106 D N 1.198 121.740 120.400 0.236 0.000 2.350 106 D HA 0.357 4.997 4.640 -0.000 0.000 0.249 106 D C -0.305 176.118 176.300 0.205 0.000 1.119 106 D CA 0.145 54.291 54.000 0.244 0.000 0.886 106 D CB 1.655 42.594 40.800 0.233 0.000 1.195 106 D HN 0.548 nan 8.370 nan 0.000 0.437 107 E N 0.466 120.828 120.200 0.270 0.000 2.446 107 E HA 0.318 4.668 4.350 -0.000 0.000 0.276 107 E C -1.162 175.614 176.600 0.294 0.000 0.969 107 E CA -0.972 55.587 56.400 0.264 0.000 0.800 107 E CB 1.765 31.619 29.700 0.257 0.000 1.341 107 E HN 0.384 nan 8.360 nan 0.000 0.460 108 R N 1.572 122.217 120.500 0.243 0.000 2.484 108 R HA 0.072 4.412 4.340 -0.000 0.000 0.293 108 R C 0.328 176.796 176.300 0.280 0.000 1.023 108 R CA 0.258 56.475 56.100 0.195 0.000 1.037 108 R CB -0.113 30.277 30.300 0.151 0.000 0.951 108 R HN 0.731 nan 8.270 nan 0.000 0.418 109 c N 2.187 120.858 118.600 0.118 0.000 2.422 109 c HA -0.103 4.467 4.570 -0.000 0.000 0.286 109 c C 2.399 176.555 174.090 0.110 0.000 1.412 109 c CA 1.108 57.425 56.329 -0.020 0.000 1.786 109 c CB -1.128 41.289 42.510 -0.156 0.000 1.835 109 c HN 0.943 nan 8.230 nan 0.000 0.533 110 S N -0.458 115.338 115.700 0.159 0.000 2.527 110 S HA 0.025 4.495 4.470 -0.000 0.000 0.222 110 S C 0.563 175.304 174.600 0.235 0.000 0.985 110 S CA 0.460 58.755 58.200 0.159 0.000 0.921 110 S CB -0.156 63.107 63.200 0.105 0.000 0.772 110 S HN 0.490 nan 8.310 nan 0.000 0.529 111 K N 2.291 122.901 120.400 0.349 0.000 2.319 111 K HA 0.256 4.576 4.320 -0.000 0.000 0.265 111 K C -0.238 176.590 176.600 0.380 0.000 1.000 111 K CA 0.225 56.697 56.287 0.309 0.000 0.943 111 K CB 0.397 33.056 32.500 0.265 0.000 0.950 111 K HN 0.341 nan 8.250 nan 0.000 0.485 112 K N 2.816 123.321 120.400 0.175 0.000 2.240 112 K HA 0.270 4.590 4.320 -0.000 0.000 0.271 112 K C -0.208 176.359 176.600 -0.056 0.000 1.018 112 K CA -0.318 56.049 56.287 0.135 0.000 0.874 112 K CB 1.085 33.619 32.500 0.057 0.000 1.098 112 K HN 0.358 nan 8.250 nan 0.000 0.458 113 K N 2.150 122.481 120.400 -0.115 0.000 2.495 113 K HA 0.433 4.753 4.320 -0.000 0.000 0.268 113 K C -0.613 175.833 176.600 -0.256 0.000 1.008 113 K CA -0.950 55.078 56.287 -0.432 0.000 0.882 113 K CB 1.569 33.424 32.500 -1.076 0.000 1.443 113 K HN 0.236 nan 8.250 nan 0.000 0.447 114 L N 1.603 122.603 121.223 -0.373 0.000 2.439 114 L HA 0.282 4.621 4.340 -0.000 0.000 0.269 114 L C 0.321 177.187 176.870 -0.005 0.000 1.179 114 L CA -0.492 54.180 54.840 -0.280 0.000 0.828 114 L CB 0.762 42.459 42.059 -0.603 0.000 1.106 114 L HN 0.714 nan 8.230 nan 0.000 0.467 115 A N 3.545 126.379 122.820 0.022 0.000 2.328 115 A HA 0.507 4.827 4.320 -0.000 0.000 0.284 115 A C -0.661 177.065 177.584 0.237 0.000 1.160 115 A CA -0.346 51.775 52.037 0.140 0.000 0.818 115 A CB 0.655 19.640 19.000 -0.025 0.000 1.087 115 A HN 0.494 nan 8.150 nan 0.000 0.504 116 L N 4.335 125.723 121.223 0.276 0.000 2.318 116 L HA 0.581 4.920 4.340 -0.000 0.000 0.277 116 L C -0.559 176.419 176.870 0.180 0.000 1.008 116 L CA -0.321 54.636 54.840 0.194 0.000 0.846 116 L CB 0.422 42.534 42.059 0.089 0.000 1.220 116 L HN 0.718 nan 8.230 nan 0.000 0.423 117 c N 3.776 122.476 118.600 0.167 0.000 2.407 117 c HA 0.815 5.385 4.570 -0.000 0.000 0.366 117 c C -0.416 173.745 174.090 0.119 0.000 1.213 117 c CA -0.773 55.653 56.329 0.162 0.000 2.011 117 c CB 1.233 43.846 42.510 0.173 0.000 2.306 117 c HN 0.797 nan 8.230 nan 0.000 0.527 118 Y N -1.719 118.527 120.300 -0.090 0.000 2.581 118 Y HA 0.741 5.291 4.550 -0.000 0.000 0.345 118 Y C -0.666 175.170 175.900 -0.107 0.000 1.036 118 Y CA -0.876 57.072 58.100 -0.254 0.000 1.042 118 Y CB 0.967 39.073 38.460 -0.590 0.000 1.289 118 Y HN 0.504 nan 8.280 nan 0.000 0.471 119 T N 3.041 117.537 114.554 -0.096 0.000 2.815 119 T HA 0.714 5.064 4.350 -0.000 0.000 0.289 119 T C -0.248 174.531 174.700 0.132 0.000 1.000 119 T CA -0.435 61.629 62.100 -0.060 0.000 0.958 119 T CB 0.762 69.650 68.868 0.033 0.000 0.944 119 T HN 0.984 nan 8.240 nan 0.000 0.442 120 A N 2.306 125.205 122.820 0.133 0.000 2.462 120 A HA 0.614 4.934 4.320 -0.000 0.000 0.243 120 A C 1.324 178.979 177.584 0.117 0.000 1.076 120 A CA -0.036 52.184 52.037 0.305 0.000 0.773 120 A CB 0.093 19.262 19.000 0.282 0.000 1.010 120 A HN 1.025 nan 8.150 nan 0.000 0.493 121 A N 1.205 124.063 122.820 0.063 0.000 2.197 121 A HA 0.318 4.638 4.320 -0.000 0.000 0.210 121 A C 0.712 178.113 177.584 -0.304 0.000 1.180 121 A CA 0.375 52.336 52.037 -0.127 0.000 0.846 121 A CB -0.185 18.748 19.000 -0.111 0.000 0.884 121 A HN 0.747 nan 8.150 nan 0.000 0.487 122 c N 1.306 119.803 118.600 -0.172 0.000 2.330 122 c HA 0.696 5.266 4.570 -0.000 0.000 0.344 122 c C 0.869 174.903 174.090 -0.094 0.000 1.273 122 c CA 0.140 56.360 56.329 -0.181 0.000 1.879 122 c CB 0.220 42.664 42.510 -0.109 0.000 2.376 122 c HN 0.637 nan 8.230 nan 0.000 0.534 123 T N -0.146 114.340 114.554 -0.113 0.000 2.716 123 T HA 0.324 4.674 4.350 -0.000 0.000 0.286 123 T C 0.708 175.367 174.700 -0.069 0.000 1.052 123 T CA -0.608 61.451 62.100 -0.069 0.000 1.024 123 T CB 0.882 69.708 68.868 -0.071 0.000 1.349 123 T HN 0.458 nan 8.240 nan 0.000 0.525 124 N N 0.819 119.486 118.700 -0.055 0.000 2.364 124 N HA -0.056 4.684 4.740 -0.000 0.000 0.183 124 N C 1.784 177.245 175.510 -0.081 0.000 1.022 124 N CA 1.800 54.814 53.050 -0.061 0.000 0.883 124 N CB -0.366 38.091 38.487 -0.049 0.000 0.965 124 N HN 0.898 nan 8.380 nan 0.000 0.438 125 T N -3.203 111.303 114.554 -0.079 0.000 3.086 125 T HA 0.209 4.559 4.350 -0.000 0.000 0.250 125 T C 0.859 175.508 174.700 -0.085 0.000 1.074 125 T CA -0.397 61.653 62.100 -0.083 0.000 0.988 125 T CB 0.129 68.958 68.868 -0.065 0.000 0.988 125 T HN -0.183 nan 8.240 nan 0.000 0.530 126 S N 0.626 116.269 115.700 -0.096 0.000 2.576 126 S HA 0.224 4.694 4.470 -0.000 0.000 0.272 126 S C 0.978 175.550 174.600 -0.046 0.000 1.352 126 S CA -0.213 57.930 58.200 -0.094 0.000 1.021 126 S CB -0.085 63.027 63.200 -0.147 0.000 0.887 126 S HN 0.752 nan 8.310 nan 0.000 0.542 127 c N 1.806 120.419 118.600 0.022 0.000 4.268 127 c HA -0.182 4.388 4.570 -0.000 0.000 0.299 127 c C 1.203 175.287 174.090 -0.011 0.000 1.429 127 c CA 0.292 56.644 56.329 0.038 0.000 2.018 127 c CB -3.334 39.196 42.510 0.034 0.000 1.277 127 c HN 1.097 nan 8.230 nan 0.000 0.767 128 S N -2.931 112.761 115.700 -0.014 0.000 3.143 128 S HA -0.234 4.236 4.470 -0.000 0.000 0.291 128 S C 1.672 176.201 174.600 -0.118 0.000 1.294 128 S CA 1.879 60.065 58.200 -0.022 0.000 1.115 128 S CB -1.549 61.671 63.200 0.033 0.000 1.318 128 S HN 2.653 nan 8.310 nan 0.000 0.685 129 G N 0.268 108.947 108.800 -0.202 0.000 2.143 129 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.249 129 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.249 129 G C -0.133 174.319 174.900 -0.747 0.000 0.981 129 G CA 0.461 45.325 45.100 -0.394 0.000 0.665 129 G HN 0.759 nan 8.290 nan 0.000 0.528 130 H N -0.394 118.507 119.070 -0.281 0.000 2.790 130 H HA 0.515 5.071 4.556 -0.000 0.000 0.232 130 H C 0.763 175.971 175.328 -0.200 0.000 1.313 130 H CA 0.501 56.300 56.048 -0.414 0.000 1.011 130 H CB 0.695 29.799 29.762 -1.097 0.000 2.105 130 H HN 0.906 nan 8.280 nan 0.000 0.580 131 G N 0.039 108.806 108.800 -0.054 0.000 2.632 131 G HA2 0.165 4.124 3.960 -0.000 0.000 0.292 131 G HA3 0.165 4.124 3.960 -0.000 0.000 0.292 131 G C -1.481 173.414 174.900 -0.009 0.000 1.465 131 G CA -0.790 44.313 45.100 0.004 0.000 0.824 131 G HN 0.124 nan 8.290 nan 0.000 0.509 132 E N -0.059 120.144 120.200 0.006 0.000 2.229 132 E HA 0.381 4.731 4.350 -0.000 0.000 0.283 132 E C -0.445 176.158 176.600 0.005 0.000 1.030 132 E CA -0.519 55.880 56.400 -0.002 0.000 0.836 132 E CB 1.045 30.745 29.700 0.000 0.000 1.068 132 E HN 0.473 nan 8.360 nan 0.000 0.401 133 c N 5.399 123.997 118.600 -0.002 0.000 2.347 133 c HA 0.495 5.065 4.570 -0.000 0.000 0.353 133 c C -0.430 173.646 174.090 -0.024 0.000 1.273 133 c CA -0.403 55.938 56.329 0.020 0.000 1.861 133 c CB -0.308 42.194 42.510 -0.013 0.000 2.420 133 c HN 0.514 nan 8.230 nan 0.000 0.542 134 V N 7.423 127.321 119.914 -0.027 0.000 2.487 134 V HA 0.396 4.516 4.120 -0.000 0.000 0.298 134 V C -0.135 175.838 176.094 -0.201 0.000 1.028 134 V CA -0.472 61.753 62.300 -0.124 0.000 0.860 134 V CB 1.614 33.369 31.823 -0.113 0.000 0.991 134 V HN 0.789 nan 8.190 nan 0.000 0.427 135 E N 3.199 123.142 120.200 -0.429 0.000 2.338 135 E HA 0.421 4.771 4.350 -0.000 0.000 0.272 135 E C 0.168 176.300 176.600 -0.780 0.000 1.029 135 E CA 0.005 55.964 56.400 -0.735 0.000 0.872 135 E CB 1.689 30.490 29.700 -1.498 0.000 1.015 135 E HN 0.878 nan 8.360 nan 0.000 0.417 136 T N -1.528 112.680 114.554 -0.578 0.000 2.831 136 T HA 0.532 4.882 4.350 -0.000 0.000 0.287 136 T C 0.499 175.033 174.700 -0.275 0.000 1.070 136 T CA -0.879 60.997 62.100 -0.373 0.000 1.010 136 T CB 0.518 69.258 68.868 -0.214 0.000 1.264 136 T HN 0.306 nan 8.240 nan 0.000 0.532 137 I N 2.814 123.313 120.570 -0.119 0.000 2.578 137 I HA 0.090 4.260 4.170 -0.000 0.000 0.286 137 I C 0.271 176.328 176.117 -0.099 0.000 1.126 137 I CA 0.126 61.389 61.300 -0.061 0.000 1.380 137 I CB -0.522 37.324 38.000 -0.256 0.000 1.408 137 I HN 0.678 nan 8.210 nan 0.000 0.532 138 N N 4.361 123.045 118.700 -0.026 0.000 2.725 138 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 138 N C -0.381 175.125 175.510 -0.006 0.000 1.103 138 N CA 0.954 54.001 53.050 -0.005 0.000 0.707 138 N CB -1.159 37.326 38.487 -0.003 0.000 1.043 138 N HN 0.912 nan 8.380 nan 0.000 0.553 139 N N -1.434 117.255 118.700 -0.018 0.000 3.387 139 N HA 0.417 5.157 4.740 -0.000 0.000 0.294 139 N C -1.915 173.614 175.510 0.031 0.000 1.519 139 N CA -0.548 52.500 53.050 -0.004 0.000 0.875 139 N CB 1.110 39.541 38.487 -0.094 0.000 1.657 139 N HN 0.018 nan 8.380 nan 0.000 0.527 140 Y N -1.411 118.808 120.300 -0.136 0.000 2.656 140 Y HA 0.614 5.164 4.550 -0.000 0.000 0.334 140 Y C -1.416 174.411 175.900 -0.121 0.000 1.179 140 Y CA -0.735 57.266 58.100 -0.165 0.000 1.050 140 Y CB 0.954 39.328 38.460 -0.143 0.000 1.308 140 Y HN 0.502 nan 8.280 nan 0.000 0.456 141 T N -0.999 113.477 114.554 -0.130 0.000 2.906 141 T HA 0.725 5.074 4.350 -0.000 0.000 0.295 141 T C -1.339 173.349 174.700 -0.020 0.000 1.075 141 T CA -0.718 61.276 62.100 -0.178 0.000 1.005 141 T CB 1.344 70.132 68.868 -0.134 0.000 1.136 141 T HN 0.938 nan 8.240 nan 0.000 0.498 142 c N 1.825 120.404 118.600 -0.035 0.000 2.345 142 c HA 0.702 5.272 4.570 -0.000 0.000 0.323 142 c C 0.116 174.210 174.090 0.007 0.000 1.276 142 c CA -0.768 55.576 56.329 0.026 0.000 1.543 142 c CB 0.620 43.161 42.510 0.051 0.000 2.211 142 c HN 1.026 nan 8.230 nan 0.000 0.493 143 K N 3.054 123.463 120.400 0.015 0.000 2.414 143 K HA 0.421 4.741 4.320 -0.000 0.000 0.251 143 K C -0.450 176.173 176.600 0.038 0.000 1.037 143 K CA -0.291 56.006 56.287 0.016 0.000 0.980 143 K CB 0.284 32.788 32.500 0.007 0.000 1.280 143 K HN 0.858 nan 8.250 nan 0.000 0.451 144 c N 3.239 121.873 118.600 0.057 0.000 2.657 144 c HA 0.114 4.684 4.570 -0.000 0.000 0.420 144 c C 0.473 174.636 174.090 0.122 0.000 1.323 144 c CA -0.702 55.687 56.329 0.100 0.000 1.894 144 c CB -0.304 42.285 42.510 0.132 0.000 2.681 144 c HN 0.732 nan 8.230 nan 0.000 0.613 145 D N 2.416 122.919 120.400 0.173 0.000 2.358 145 D HA 0.268 4.907 4.640 -0.000 0.000 0.244 145 D C -2.240 174.213 176.300 0.255 0.000 1.163 145 D CA -1.104 53.015 54.000 0.198 0.000 0.945 145 D CB -0.117 40.819 40.800 0.226 0.000 1.152 145 D HN 0.313 nan 8.370 nan 0.000 0.451 146 P HA 0.160 nan 4.420 nan 0.000 0.265 146 P C 0.754 178.088 177.300 0.058 0.000 1.193 146 P CA 0.629 63.788 63.100 0.098 0.000 0.765 146 P CB 0.580 32.318 31.700 0.063 0.000 0.823 147 G N 1.066 109.795 108.800 -0.119 0.000 2.194 147 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.236 147 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.236 147 G C -0.205 174.172 174.900 -0.871 0.000 0.987 147 G CA -0.544 44.269 45.100 -0.479 0.000 0.635 147 G HN 0.412 nan 8.290 nan 0.000 0.520 148 F N 1.119 121.047 119.950 -0.037 0.000 2.576 148 F HA 0.776 5.303 4.527 -0.000 0.000 0.313 148 F C 0.508 176.303 175.800 -0.008 0.000 1.078 148 F CA -0.202 57.778 58.000 -0.033 0.000 0.921 148 F CB 2.471 41.456 39.000 -0.025 0.000 1.232 148 F HN 0.437 nan 8.300 nan 0.000 0.459 149 S N 0.332 116.126 115.700 0.158 0.000 2.705 149 S HA 0.979 5.449 4.470 -0.000 0.000 0.280 149 S C -0.520 174.130 174.600 0.083 0.000 1.174 149 S CA -0.477 57.778 58.200 0.090 0.000 0.823 149 S CB 1.573 64.794 63.200 0.035 0.000 1.162 149 S HN 1.953 nan 8.310 nan 0.000 0.487 150 G N -0.490 108.339 108.800 0.049 0.000 2.570 150 G HA2 0.006 3.966 3.960 -0.000 0.000 0.686 150 G HA3 0.006 3.966 3.960 -0.000 0.000 0.686 150 G C -0.019 174.897 174.900 0.026 0.000 1.257 150 G CA -0.423 44.699 45.100 0.036 0.000 0.846 150 G HN 1.117 nan 8.290 nan 0.000 0.627 151 L N -0.233 120.993 121.223 0.006 0.000 2.191 151 L HA -0.007 4.333 4.340 -0.000 0.000 0.212 151 L C 2.310 179.177 176.870 -0.004 0.000 1.103 151 L CA 1.396 56.225 54.840 -0.019 0.000 0.769 151 L CB -0.307 41.727 42.059 -0.041 0.000 0.908 151 L HN 0.452 nan 8.230 nan 0.000 0.438 152 K N -1.141 119.278 120.400 0.031 0.000 2.413 152 K HA 0.211 4.531 4.320 -0.000 0.000 0.204 152 K C 0.535 177.176 176.600 0.069 0.000 1.041 152 K CA 0.022 56.346 56.287 0.062 0.000 1.082 152 K CB 0.350 32.891 32.500 0.068 0.000 0.871 152 K HN 0.203 nan 8.250 nan 0.000 0.535 153 c N 2.999 121.644 118.600 0.076 0.000 4.356 153 c HA -0.092 4.478 4.570 -0.000 0.000 0.296 153 c C 1.601 175.773 174.090 0.136 0.000 1.424 153 c CA 1.122 57.521 56.329 0.118 0.000 2.000 153 c CB -1.921 40.648 42.510 0.099 0.000 1.262 153 c HN 0.615 nan 8.230 nan 0.000 0.789 154 E N 0.168 120.435 120.200 0.111 0.000 2.474 154 E HA 0.007 4.356 4.350 -0.000 0.000 0.194 154 E C 0.475 177.152 176.600 0.128 0.000 1.041 154 E CA 0.628 57.093 56.400 0.110 0.000 0.874 154 E CB 0.146 29.889 29.700 0.072 0.000 0.914 154 E HN 0.849 nan 8.360 nan 0.000 0.498 155 Q N 0.785 120.665 119.800 0.133 0.000 2.274 155 Q HA 0.410 4.750 4.340 -0.000 0.000 0.260 155 Q C -0.382 175.670 176.000 0.087 0.000 0.974 155 Q CA -0.903 54.955 55.803 0.092 0.000 0.876 155 Q CB 2.014 30.781 28.738 0.048 0.000 1.297 155 Q HN 0.102 nan 8.270 nan 0.000 0.446 156 I N 2.792 123.366 120.570 0.007 0.000 2.436 156 I HA 0.072 4.242 4.170 -0.000 0.000 0.289 156 I C 0.547 176.570 176.117 -0.155 0.000 1.083 156 I CA 0.136 61.350 61.300 -0.144 0.000 1.372 156 I CB 0.327 38.251 38.000 -0.128 0.000 1.408 156 I HN 0.443 nan 8.210 nan 0.000 0.516 157 V N 0.000 119.772 119.914 -0.236 0.000 2.409 157 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 157 V CA 0.000 62.206 62.300 -0.156 0.000 1.235 157 V CB 0.000 31.733 31.823 -0.150 0.000 1.184 157 V HN 0.000 nan 8.190 nan 0.000 0.556