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 2wqh_1_A DATA FIRST_RESID 5 DATA SEQUENCE PGNSAEAWYN LGNAYYKQGD YDEAIEYYQK ALELYPNNAE AWYNLGNAYY DATA SEQUENCE KQGDYDEAIE YYQKALELYP NNAEAWYNLG NAYYKQGDYD EAIEYYQKAL DATA SEQUENCE ELYP 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.381 177.300 0.136 0.000 1.155 5 P CA 0.000 63.215 63.100 0.192 0.000 0.800 5 P CB 0.000 31.897 31.700 0.329 0.000 0.726 6 G N 1.032 109.913 108.800 0.136 0.000 2.427 6 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.193 6 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.193 6 G C 0.254 175.440 174.900 0.476 0.000 1.086 6 G CA 0.170 45.497 45.100 0.380 0.000 0.818 6 G HN 0.335 nan 8.290 nan 0.000 0.490 7 N N -0.216 118.631 118.700 0.246 0.000 2.197 7 N HA 0.154 4.894 4.740 -0.000 0.000 0.201 7 N C 0.611 176.229 175.510 0.181 0.000 1.148 7 N CA 0.643 53.810 53.050 0.196 0.000 0.883 7 N CB 0.975 39.527 38.487 0.108 0.000 1.012 7 N HN 0.423 nan 8.380 nan 0.000 0.507 8 S N 0.158 115.966 115.700 0.180 0.000 2.422 8 S HA 0.531 5.000 4.470 -0.000 0.000 0.298 8 S C 1.147 175.927 174.600 0.300 0.000 1.118 8 S CA -0.500 57.794 58.200 0.157 0.000 1.083 8 S CB 1.232 64.473 63.200 0.068 0.000 0.971 8 S HN 0.268 nan 8.310 nan 0.000 0.478 9 A N 4.668 127.661 122.820 0.288 0.000 1.933 9 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 9 A C 1.936 179.742 177.584 0.369 0.000 1.175 9 A CA 1.471 53.728 52.037 0.366 0.000 0.628 9 A CB -0.581 18.630 19.000 0.351 0.000 0.814 9 A HN 0.914 nan 8.150 nan 0.000 0.444 10 E N -0.298 120.063 120.200 0.268 0.000 2.077 10 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 10 E C 2.378 179.138 176.600 0.266 0.000 0.989 10 E CA 0.953 57.518 56.400 0.274 0.000 0.800 10 E CB -0.297 29.512 29.700 0.181 0.000 0.746 10 E HN 0.629 nan 8.360 nan 0.000 0.452 11 A N 0.920 123.820 122.820 0.134 0.000 1.865 11 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 11 A C 1.832 179.405 177.584 -0.018 0.000 1.191 11 A CA 1.441 53.462 52.037 -0.026 0.000 0.623 11 A CB -1.214 17.670 19.000 -0.193 0.000 0.826 11 A HN 0.362 nan 8.150 nan 0.000 0.444 12 W N -1.763 119.635 121.300 0.164 0.000 2.363 12 W HA -0.165 4.496 4.660 0.000 0.000 0.296 12 W C 2.176 178.817 176.519 0.204 0.000 1.212 12 W CA 1.200 58.672 57.345 0.211 0.000 1.260 12 W CB -0.567 29.015 29.460 0.203 0.000 1.131 12 W HN 0.574 nan 8.180 nan 0.000 0.530 13 Y N 1.792 122.296 120.300 0.340 0.000 2.200 13 Y HA -0.215 4.335 4.550 -0.001 0.000 0.290 13 Y C 2.119 178.146 175.900 0.211 0.000 1.137 13 Y CA 1.859 60.142 58.100 0.306 0.000 1.163 13 Y CB -0.876 37.732 38.460 0.246 0.000 0.988 13 Y HN -0.168 nan 8.280 nan 0.000 0.518 14 N N 0.652 119.354 118.700 0.003 0.000 2.120 14 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 14 N C 1.970 177.362 175.510 -0.197 0.000 1.024 14 N CA 1.760 54.718 53.050 -0.154 0.000 0.852 14 N CB -0.636 37.824 38.487 -0.046 0.000 1.003 14 N HN 0.415 nan 8.380 nan 0.000 0.424 15 L N 0.591 121.705 121.223 -0.181 0.000 2.083 15 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 15 L C 2.442 179.108 176.870 -0.340 0.000 1.083 15 L CA 1.330 55.972 54.840 -0.329 0.000 0.752 15 L CB -0.809 40.950 42.059 -0.500 0.000 0.899 15 L HN 0.209 nan 8.230 nan 0.000 0.433 16 G N -0.211 108.394 108.800 -0.325 0.000 2.491 16 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 16 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 16 G C 1.363 176.017 174.900 -0.409 0.000 1.180 16 G CA 0.981 45.673 45.100 -0.680 0.000 0.774 16 G HN 0.332 nan 8.290 nan 0.000 0.562 17 N N 1.299 119.873 118.700 -0.209 0.000 2.104 17 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 17 N C 2.414 177.917 175.510 -0.012 0.000 1.024 17 N CA 1.439 54.461 53.050 -0.046 0.000 0.853 17 N CB -0.565 37.801 38.487 -0.202 0.000 1.008 17 N HN 0.351 nan 8.380 nan 0.000 0.424 18 A N -0.081 122.658 122.820 -0.135 0.000 1.898 18 A HA -0.097 4.222 4.320 -0.000 0.000 0.216 18 A C 1.966 179.412 177.584 -0.231 0.000 1.181 18 A CA 0.906 52.823 52.037 -0.200 0.000 0.620 18 A CB -0.873 17.933 19.000 -0.322 0.000 0.819 18 A HN 0.320 nan 8.150 nan 0.000 0.442 19 Y N -2.057 118.142 120.300 -0.168 0.000 2.181 19 Y HA -0.253 4.297 4.550 -0.000 0.000 0.288 19 Y C 2.355 178.201 175.900 -0.089 0.000 1.146 19 Y CA 1.972 59.984 58.100 -0.147 0.000 1.164 19 Y CB -0.590 37.768 38.460 -0.169 0.000 0.982 19 Y HN 0.508 nan 8.280 nan 0.000 0.515 20 Y N 1.192 121.520 120.300 0.046 0.000 2.128 20 Y HA -0.333 4.216 4.550 -0.000 0.000 0.284 20 Y C 2.563 178.503 175.900 0.066 0.000 1.154 20 Y CA 2.099 60.277 58.100 0.130 0.000 1.149 20 Y CB -0.323 38.285 38.460 0.248 0.000 0.976 20 Y HN -0.023 nan 8.280 nan 0.000 0.505 21 K N -0.286 120.250 120.400 0.228 0.000 2.152 21 K HA -0.273 4.047 4.320 -0.000 0.000 0.206 21 K C 1.833 178.401 176.600 -0.054 0.000 1.048 21 K CA 1.891 58.239 56.287 0.102 0.000 0.933 21 K CB -0.110 32.435 32.500 0.075 0.000 0.721 21 K HN 0.328 nan 8.250 nan 0.000 0.447 22 Q N -1.092 118.640 119.800 -0.113 0.000 2.451 22 Q HA 0.098 4.437 4.340 -0.000 0.000 0.206 22 Q C 0.720 176.580 176.000 -0.235 0.000 0.947 22 Q CA 0.885 56.599 55.803 -0.149 0.000 0.937 22 Q CB 0.758 29.407 28.738 -0.148 0.000 1.025 22 Q HN 0.573 nan 8.270 nan 0.000 0.511 23 G N 0.370 108.912 108.800 -0.430 0.000 2.141 23 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 23 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 23 G C -0.109 174.238 174.900 -0.922 0.000 0.982 23 G CA 0.240 44.851 45.100 -0.816 0.000 0.662 23 G HN 0.351 nan 8.290 nan 0.000 0.527 24 D N 0.124 120.202 120.400 -0.538 0.000 2.639 24 D HA 0.442 5.082 4.640 -0.000 0.000 0.233 24 D C 1.366 177.521 176.300 -0.242 0.000 1.161 24 D CA -0.846 52.982 54.000 -0.286 0.000 1.003 24 D CB -0.254 40.548 40.800 0.003 0.000 1.034 24 D HN 0.295 nan 8.370 nan 0.000 0.514 25 Y N 0.774 121.043 120.300 -0.052 0.000 2.224 25 Y HA -0.165 4.384 4.550 -0.001 0.000 0.289 25 Y C 2.155 178.001 175.900 -0.090 0.000 1.146 25 Y CA 1.056 59.121 58.100 -0.059 0.000 1.182 25 Y CB -0.337 38.070 38.460 -0.089 0.000 0.983 25 Y HN 0.356 nan 8.280 nan 0.000 0.524 26 D N 0.041 120.453 120.400 0.020 0.000 2.117 26 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 26 D C 1.584 177.827 176.300 -0.096 0.000 0.987 26 D CA 1.242 55.211 54.000 -0.051 0.000 0.829 26 D CB -0.392 40.378 40.800 -0.050 0.000 0.961 26 D HN 0.331 nan 8.370 nan 0.000 0.460 27 E N 1.035 121.150 120.200 -0.142 0.000 2.047 27 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 27 E C 2.318 178.838 176.600 -0.134 0.000 0.987 27 E CA 1.015 57.260 56.400 -0.259 0.000 0.799 27 E CB -0.358 28.959 29.700 -0.638 0.000 0.752 27 E HN 0.351 nan 8.360 nan 0.000 0.449 28 A N 1.590 124.362 122.820 -0.080 0.000 1.892 28 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 28 A C 2.338 179.811 177.584 -0.186 0.000 1.188 28 A CA 1.573 53.545 52.037 -0.108 0.000 0.631 28 A CB -0.873 18.194 19.000 0.111 0.000 0.822 28 A HN 0.200 nan 8.150 nan 0.000 0.447 29 I N -0.710 119.844 120.570 -0.025 0.000 2.208 29 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 29 I C 2.567 178.660 176.117 -0.040 0.000 1.097 29 I CA 1.867 63.166 61.300 -0.003 0.000 1.363 29 I CB -0.434 37.469 38.000 -0.161 0.000 1.051 29 I HN 0.447 nan 8.210 nan 0.000 0.413 30 E N -0.205 119.932 120.200 -0.105 0.000 2.110 30 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 30 E C 2.158 178.611 176.600 -0.244 0.000 0.988 30 E CA 1.352 57.636 56.400 -0.193 0.000 0.804 30 E CB -0.088 29.448 29.700 -0.273 0.000 0.745 30 E HN 0.497 nan 8.360 nan 0.000 0.458 31 Y N -0.969 119.244 120.300 -0.145 0.000 2.242 31 Y HA -0.224 4.325 4.550 -0.001 0.000 0.291 31 Y C 1.984 177.871 175.900 -0.021 0.000 1.137 31 Y CA 1.134 59.210 58.100 -0.041 0.000 1.181 31 Y CB -0.221 38.230 38.460 -0.015 0.000 0.989 31 Y HN 0.127 nan 8.280 nan 0.000 0.527 32 Y N 0.080 120.456 120.300 0.126 0.000 2.200 32 Y HA -0.238 4.311 4.550 -0.001 0.000 0.290 32 Y C 2.389 178.199 175.900 -0.151 0.000 1.137 32 Y CA 1.075 59.185 58.100 0.017 0.000 1.163 32 Y CB -0.967 37.471 38.460 -0.036 0.000 0.988 32 Y HN 0.197 nan 8.280 nan 0.000 0.518 33 Q N -0.278 119.500 119.800 -0.037 0.000 2.124 33 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 33 Q C 2.163 178.021 176.000 -0.237 0.000 0.977 33 Q CA 1.648 57.343 55.803 -0.181 0.000 0.850 33 Q CB -0.117 28.532 28.738 -0.149 0.000 0.901 33 Q HN 0.189 nan 8.270 nan 0.000 0.429 34 K N 0.913 121.138 120.400 -0.292 0.000 2.057 34 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 34 K C 1.816 178.173 176.600 -0.405 0.000 1.050 34 K CA 1.313 57.289 56.287 -0.519 0.000 0.935 34 K CB -0.412 31.480 32.500 -1.014 0.000 0.715 34 K HN 0.160 nan 8.250 nan 0.000 0.439 35 A N 0.634 123.377 122.820 -0.129 0.000 1.908 35 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 35 A C 2.185 179.727 177.584 -0.069 0.000 1.181 35 A CA 1.690 53.757 52.037 0.050 0.000 0.627 35 A CB -0.677 18.472 19.000 0.249 0.000 0.818 35 A HN 0.337 nan 8.150 nan 0.000 0.445 36 L N -1.338 119.758 121.223 -0.212 0.000 2.179 36 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 36 L C 2.539 179.297 176.870 -0.187 0.000 1.096 36 L CA 1.183 55.823 54.840 -0.333 0.000 0.779 36 L CB -0.365 41.298 42.059 -0.659 0.000 0.922 36 L HN 0.517 nan 8.230 nan 0.000 0.443 37 E N 0.502 120.599 120.200 -0.172 0.000 2.077 37 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 37 E C 2.317 178.888 176.600 -0.049 0.000 0.989 37 E CA 1.127 57.459 56.400 -0.114 0.000 0.800 37 E CB 0.038 29.639 29.700 -0.166 0.000 0.746 37 E HN 0.431 nan 8.360 nan 0.000 0.452 38 L N -0.555 120.646 121.223 -0.037 0.000 2.072 38 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 38 L C 0.873 177.831 176.870 0.147 0.000 1.079 38 L CA 0.650 55.520 54.840 0.050 0.000 0.752 38 L CB 0.166 42.280 42.059 0.091 0.000 0.906 38 L HN 0.219 nan 8.230 nan 0.000 0.436 39 Y N -0.008 120.273 120.300 -0.031 0.000 2.628 39 Y HA 0.347 4.897 4.550 -0.000 0.000 0.354 39 Y C -2.365 173.522 175.900 -0.022 0.000 1.061 39 Y CA -3.571 54.522 58.100 -0.012 0.000 1.251 39 Y CB 0.504 38.962 38.460 -0.003 0.000 1.098 39 Y HN -0.085 nan 8.280 nan 0.000 0.626 40 P HA -0.088 nan 4.420 nan 0.000 0.220 40 P C 0.667 178.070 177.300 0.173 0.000 1.148 40 P CA 1.443 64.602 63.100 0.097 0.000 0.803 40 P CB 0.487 32.293 31.700 0.176 0.000 0.782 41 N N -0.886 117.869 118.700 0.093 0.000 2.370 41 N HA -0.022 4.717 4.740 -0.000 0.000 0.198 41 N C 0.363 175.674 175.510 -0.332 0.000 1.156 41 N CA 0.196 53.290 53.050 0.073 0.000 0.839 41 N CB -0.823 37.814 38.487 0.250 0.000 0.989 41 N HN 0.068 nan 8.380 nan 0.000 0.468 42 N N 1.640 119.765 118.700 -0.958 0.000 2.434 42 N HA 0.071 4.810 4.740 -0.000 0.000 0.273 42 N C 0.964 176.321 175.510 -0.255 0.000 1.210 42 N CA -0.101 52.360 53.050 -0.983 0.000 0.992 42 N CB 0.556 38.403 38.487 -1.067 0.000 1.355 42 N HN 0.107 nan 8.380 nan 0.000 0.495 43 A N 4.050 126.851 122.820 -0.031 0.000 1.948 43 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 43 A C 1.867 179.551 177.584 0.167 0.000 1.177 43 A CA 1.212 53.358 52.037 0.182 0.000 0.636 43 A CB -0.206 18.901 19.000 0.178 0.000 0.815 43 A HN 0.672 nan 8.150 nan 0.000 0.449 44 E N -0.289 119.914 120.200 0.006 0.000 2.150 44 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 44 E C 2.290 178.872 176.600 -0.030 0.000 0.985 44 E CA 1.079 57.490 56.400 0.019 0.000 0.814 44 E CB -0.418 29.165 29.700 -0.194 0.000 0.752 44 E HN 0.618 nan 8.360 nan 0.000 0.466 45 A N 0.269 122.955 122.820 -0.223 0.000 1.929 45 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 45 A C 1.976 179.388 177.584 -0.287 0.000 1.176 45 A CA 0.779 52.683 52.037 -0.222 0.000 0.628 45 A CB -0.972 17.864 19.000 -0.273 0.000 0.816 45 A HN 0.271 nan 8.150 nan 0.000 0.444 46 W N -1.547 119.675 121.300 -0.130 0.000 2.355 46 W HA -0.196 4.464 4.660 -0.000 0.000 0.309 46 W C 2.186 178.696 176.519 -0.016 0.000 1.206 46 W CA 1.342 58.631 57.345 -0.094 0.000 1.284 46 W CB -0.587 28.862 29.460 -0.018 0.000 1.145 46 W HN 0.524 nan 8.180 nan 0.000 0.502 47 Y N 1.858 122.259 120.300 0.168 0.000 2.097 47 Y HA -0.288 4.262 4.550 -0.001 0.000 0.282 47 Y C 2.138 178.069 175.900 0.051 0.000 1.152 47 Y CA 2.034 60.233 58.100 0.166 0.000 1.136 47 Y CB -1.050 37.472 38.460 0.104 0.000 0.975 47 Y HN -0.140 nan 8.280 nan 0.000 0.498 48 N N 0.368 118.825 118.700 -0.405 0.000 2.309 48 N HA -0.140 4.599 4.740 -0.000 0.000 0.182 48 N C 1.887 176.980 175.510 -0.695 0.000 1.018 48 N CA 1.129 53.731 53.050 -0.747 0.000 0.876 48 N CB -0.582 37.423 38.487 -0.804 0.000 0.972 48 N HN 0.412 nan 8.380 nan 0.000 0.434 49 L N 1.144 121.992 121.223 -0.625 0.000 2.012 49 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 49 L C 2.134 179.030 176.870 0.044 0.000 1.073 49 L CA 1.895 56.602 54.840 -0.223 0.000 0.748 49 L CB -1.188 40.696 42.059 -0.291 0.000 0.891 49 L HN 0.148 nan 8.230 nan 0.000 0.431 50 G N -0.693 108.092 108.800 -0.025 0.000 2.491 50 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.218 50 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.218 50 G C 1.472 176.244 174.900 -0.214 0.000 1.180 50 G CA 1.025 45.945 45.100 -0.300 0.000 0.774 50 G HN 0.479 nan 8.290 nan 0.000 0.562 51 N N 1.285 119.927 118.700 -0.097 0.000 2.104 51 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 51 N C 2.495 178.173 175.510 0.280 0.000 1.024 51 N CA 1.452 54.556 53.050 0.089 0.000 0.853 51 N CB -0.629 37.740 38.487 -0.196 0.000 1.008 51 N HN 0.346 nan 8.380 nan 0.000 0.424 52 A N 0.206 123.180 122.820 0.257 0.000 1.877 52 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 52 A C 2.023 179.568 177.584 -0.065 0.000 1.186 52 A CA 1.099 53.268 52.037 0.220 0.000 0.620 52 A CB -1.003 18.174 19.000 0.294 0.000 0.822 52 A HN 0.345 nan 8.150 nan 0.000 0.443 53 Y N -2.237 118.093 120.300 0.051 0.000 2.181 53 Y HA -0.246 4.303 4.550 -0.000 0.000 0.288 53 Y C 2.352 178.201 175.900 -0.084 0.000 1.146 53 Y CA 1.911 60.003 58.100 -0.013 0.000 1.164 53 Y CB -0.537 37.943 38.460 0.033 0.000 0.982 53 Y HN 0.507 nan 8.280 nan 0.000 0.515 54 Y N 1.229 121.542 120.300 0.020 0.000 2.128 54 Y HA -0.289 4.260 4.550 -0.000 0.000 0.284 54 Y C 2.178 178.040 175.900 -0.064 0.000 1.154 54 Y CA 1.639 59.768 58.100 0.048 0.000 1.149 54 Y CB -0.133 38.458 38.460 0.219 0.000 0.976 54 Y HN -0.145 nan 8.280 nan 0.000 0.505 55 K N 0.373 120.770 120.400 -0.005 0.000 2.209 55 K HA -0.179 4.140 4.320 -0.000 0.000 0.204 55 K C 1.789 178.142 176.600 -0.411 0.000 1.048 55 K CA 1.546 57.630 56.287 -0.338 0.000 0.940 55 K CB -0.326 31.552 32.500 -1.037 0.000 0.729 55 K HN 0.610 nan 8.250 nan 0.000 0.451 56 Q N -0.811 118.777 119.800 -0.353 0.000 2.451 56 Q HA 0.038 4.378 4.340 -0.000 0.000 0.206 56 Q C 0.757 176.599 176.000 -0.263 0.000 0.947 56 Q CA 0.559 56.235 55.803 -0.213 0.000 0.937 56 Q CB 0.401 29.062 28.738 -0.127 0.000 1.025 56 Q HN 0.494 nan 8.270 nan 0.000 0.511 57 G N 1.718 110.225 108.800 -0.487 0.000 2.141 57 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.242 57 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.242 57 G C -0.206 174.109 174.900 -0.975 0.000 0.982 57 G CA 0.193 44.774 45.100 -0.866 0.000 0.662 57 G HN 0.337 nan 8.290 nan 0.000 0.527 58 D N 0.182 120.231 120.400 -0.584 0.000 2.522 58 D HA 0.435 5.075 4.640 -0.000 0.000 0.218 58 D C 1.280 177.381 176.300 -0.331 0.000 1.149 58 D CA -0.751 53.046 54.000 -0.339 0.000 0.981 58 D CB -0.198 40.585 40.800 -0.028 0.000 1.041 58 D HN 0.322 nan 8.370 nan 0.000 0.518 59 Y N 0.633 120.889 120.300 -0.073 0.000 2.373 59 Y HA -0.072 4.478 4.550 -0.001 0.000 0.293 59 Y C 2.001 177.820 175.900 -0.135 0.000 1.129 59 Y CA 0.365 58.422 58.100 -0.072 0.000 1.226 59 Y CB -0.045 38.374 38.460 -0.069 0.000 1.000 59 Y HN 0.267 nan 8.280 nan 0.000 0.549 60 D N 0.181 120.549 120.400 -0.054 0.000 2.097 60 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 60 D C 1.996 178.136 176.300 -0.267 0.000 0.989 60 D CA 1.195 55.108 54.000 -0.146 0.000 0.827 60 D CB -0.053 40.669 40.800 -0.130 0.000 0.966 60 D HN 0.272 nan 8.370 nan 0.000 0.456 61 E N 0.851 120.850 120.200 -0.335 0.000 2.058 61 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 61 E C 2.091 178.354 176.600 -0.561 0.000 0.997 61 E CA 0.949 56.984 56.400 -0.607 0.000 0.801 61 E CB -0.424 28.776 29.700 -0.833 0.000 0.746 61 E HN 0.210 nan 8.360 nan 0.000 0.450 62 A N 1.179 123.838 122.820 -0.267 0.000 1.883 62 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 62 A C 2.416 179.726 177.584 -0.457 0.000 1.186 62 A CA 1.544 53.390 52.037 -0.317 0.000 0.624 62 A CB -0.833 18.121 19.000 -0.077 0.000 0.822 62 A HN 0.207 nan 8.150 nan 0.000 0.444 63 I N -0.468 119.967 120.570 -0.225 0.000 2.118 63 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 63 I C 2.626 178.626 176.117 -0.194 0.000 1.070 63 I CA 2.102 63.307 61.300 -0.158 0.000 1.327 63 I CB -0.342 37.476 38.000 -0.303 0.000 1.034 63 I HN 0.593 nan 8.210 nan 0.000 0.405 64 E N 0.319 120.318 120.200 -0.334 0.000 2.058 64 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 64 E C 2.306 178.707 176.600 -0.330 0.000 0.997 64 E CA 1.682 57.853 56.400 -0.382 0.000 0.801 64 E CB -0.121 29.244 29.700 -0.559 0.000 0.746 64 E HN 0.468 nan 8.360 nan 0.000 0.450 65 Y N -0.654 119.554 120.300 -0.153 0.000 2.200 65 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 65 Y C 2.222 178.119 175.900 -0.005 0.000 1.137 65 Y CA 0.942 59.018 58.100 -0.040 0.000 1.163 65 Y CB -0.989 37.509 38.460 0.063 0.000 0.988 65 Y HN 0.175 nan 8.280 nan 0.000 0.518 66 Y N 0.507 120.866 120.300 0.098 0.000 2.207 66 Y HA -0.278 4.271 4.550 -0.001 0.000 0.287 66 Y C 2.474 178.266 175.900 -0.179 0.000 1.156 66 Y CA 1.131 59.225 58.100 -0.010 0.000 1.182 66 Y CB -1.138 37.289 38.460 -0.055 0.000 0.979 66 Y HN 0.251 nan 8.280 nan 0.000 0.521 67 Q N -0.116 119.656 119.800 -0.047 0.000 2.061 67 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 67 Q C 2.302 178.170 176.000 -0.219 0.000 0.984 67 Q CA 1.384 57.086 55.803 -0.168 0.000 0.846 67 Q CB -0.108 28.547 28.738 -0.139 0.000 0.902 67 Q HN 0.355 nan 8.270 nan 0.000 0.421 68 K N 0.277 120.510 120.400 -0.280 0.000 2.026 68 K HA -0.135 4.184 4.320 -0.000 0.000 0.208 68 K C 2.140 178.524 176.600 -0.359 0.000 1.048 68 K CA 1.139 57.124 56.287 -0.503 0.000 0.929 68 K CB -0.382 31.451 32.500 -1.111 0.000 0.713 68 K HN 0.169 nan 8.250 nan 0.000 0.439 69 A N 1.701 124.445 122.820 -0.128 0.000 1.903 69 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 69 A C 2.260 179.779 177.584 -0.109 0.000 1.191 69 A CA 1.643 53.694 52.037 0.024 0.000 0.638 69 A CB -0.801 18.306 19.000 0.178 0.000 0.823 69 A HN 0.231 nan 8.150 nan 0.000 0.451 70 L N -1.216 119.849 121.223 -0.263 0.000 2.217 70 L HA -0.128 4.211 4.340 -0.000 0.000 0.211 70 L C 2.504 179.250 176.870 -0.207 0.000 1.107 70 L CA 1.113 55.709 54.840 -0.408 0.000 0.783 70 L CB -0.439 41.123 42.059 -0.827 0.000 0.919 70 L HN 0.481 nan 8.230 nan 0.000 0.442 71 E N 0.173 120.277 120.200 -0.160 0.000 2.110 71 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 71 E C 2.180 178.762 176.600 -0.030 0.000 0.988 71 E CA 1.083 57.433 56.400 -0.083 0.000 0.804 71 E CB 0.010 29.642 29.700 -0.112 0.000 0.745 71 E HN 0.456 nan 8.360 nan 0.000 0.458 72 L N -0.673 120.535 121.223 -0.025 0.000 2.307 72 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 72 L C 0.657 177.600 176.870 0.123 0.000 1.099 72 L CA 0.326 55.191 54.840 0.042 0.000 0.816 72 L CB 0.414 42.503 42.059 0.050 0.000 0.952 72 L HN 0.137 nan 8.230 nan 0.000 0.455 73 Y N 1.074 121.336 120.300 -0.063 0.000 2.513 73 Y HA 0.351 4.901 4.550 -0.000 0.000 0.341 73 Y C -2.296 173.555 175.900 -0.081 0.000 1.075 73 Y CA -3.504 54.559 58.100 -0.061 0.000 1.190 73 Y CB 0.470 38.884 38.460 -0.077 0.000 1.111 73 Y HN -0.082 nan 8.280 nan 0.000 0.644 74 P HA -0.030 nan 4.420 nan 0.000 0.233 74 P C 0.321 177.737 177.300 0.194 0.000 1.167 74 P CA 0.987 64.157 63.100 0.117 0.000 0.770 74 P CB 0.530 32.352 31.700 0.204 0.000 0.837 75 N N -0.011 118.755 118.700 0.109 0.000 2.383 75 N HA -0.022 4.717 4.740 -0.000 0.000 0.192 75 N C 0.476 175.856 175.510 -0.218 0.000 1.141 75 N CA 0.212 53.295 53.050 0.056 0.000 0.851 75 N CB -0.843 37.740 38.487 0.159 0.000 0.976 75 N HN 0.054 nan 8.380 nan 0.000 0.465 76 N N 1.513 119.788 118.700 -0.708 0.000 2.671 76 N HA 0.120 4.860 4.740 -0.000 0.000 0.274 76 N C 0.965 176.253 175.510 -0.370 0.000 1.188 76 N CA -0.159 52.361 53.050 -0.885 0.000 1.065 76 N CB 0.363 37.978 38.487 -1.453 0.000 1.415 76 N HN 0.108 nan 8.380 nan 0.000 0.511 77 A N 2.798 125.491 122.820 -0.212 0.000 1.917 77 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 77 A C 1.962 179.560 177.584 0.024 0.000 1.182 77 A CA 1.597 53.562 52.037 -0.119 0.000 0.633 77 A CB -0.495 18.082 19.000 -0.705 0.000 0.819 77 A HN 0.748 nan 8.150 nan 0.000 0.448 78 E N -0.544 119.624 120.200 -0.054 0.000 2.110 78 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 78 E C 2.131 178.676 176.600 -0.092 0.000 0.988 78 E CA 0.956 57.400 56.400 0.073 0.000 0.804 78 E CB -0.209 29.524 29.700 0.054 0.000 0.745 78 E HN 0.602 nan 8.360 nan 0.000 0.458 79 A N 0.059 122.599 122.820 -0.467 0.000 1.929 79 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 79 A C 1.727 179.040 177.584 -0.452 0.000 1.176 79 A CA 0.842 52.496 52.037 -0.637 0.000 0.628 79 A CB -0.980 17.471 19.000 -0.915 0.000 0.816 79 A HN 0.443 nan 8.150 nan 0.000 0.444 80 W N -1.406 119.764 121.300 -0.217 0.000 2.338 80 W HA -0.240 4.420 4.660 -0.000 0.000 0.304 80 W C 2.174 178.740 176.519 0.079 0.000 1.212 80 W CA 1.387 58.687 57.345 -0.075 0.000 1.264 80 W CB -0.547 28.906 29.460 -0.012 0.000 1.142 80 W HN 0.537 nan 8.180 nan 0.000 0.512 81 Y N 1.588 122.020 120.300 0.220 0.000 2.097 81 Y HA -0.273 4.277 4.550 -0.001 0.000 0.282 81 Y C 1.785 177.782 175.900 0.161 0.000 1.152 81 Y CA 2.153 60.411 58.100 0.264 0.000 1.136 81 Y CB -1.237 37.343 38.460 0.200 0.000 0.975 81 Y HN -0.006 nan 8.280 nan 0.000 0.498 82 N N -0.203 118.360 118.700 -0.227 0.000 2.244 82 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 82 N C 1.721 176.996 175.510 -0.391 0.000 1.016 82 N CA 0.908 53.650 53.050 -0.514 0.000 0.866 82 N CB -0.270 37.809 38.487 -0.681 0.000 0.980 82 N HN 0.313 nan 8.380 nan 0.000 0.430 83 L N 0.858 121.845 121.223 -0.393 0.000 2.017 83 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 83 L C 2.142 179.138 176.870 0.209 0.000 1.073 83 L CA 1.653 56.464 54.840 -0.049 0.000 0.745 83 L CB -1.075 40.881 42.059 -0.171 0.000 0.894 83 L HN 0.128 nan 8.230 nan 0.000 0.432 84 G N -0.862 108.052 108.800 0.189 0.000 2.440 84 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.218 84 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.218 84 G C 1.409 176.313 174.900 0.007 0.000 1.154 84 G CA 1.127 46.203 45.100 -0.040 0.000 0.767 84 G HN 0.602 nan 8.290 nan 0.000 0.552 85 N N 0.782 119.611 118.700 0.215 0.000 2.166 85 N HA -0.032 4.708 4.740 -0.000 0.000 0.186 85 N C 2.545 178.322 175.510 0.445 0.000 1.019 85 N CA 0.809 54.078 53.050 0.365 0.000 0.856 85 N CB -0.150 38.431 38.487 0.157 0.000 0.993 85 N HN 0.373 nan 8.380 nan 0.000 0.426 86 A N 0.566 123.632 122.820 0.411 0.000 1.873 86 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 86 A C 1.693 179.332 177.584 0.093 0.000 1.186 86 A CA 1.146 53.395 52.037 0.353 0.000 0.616 86 A CB -0.883 18.357 19.000 0.399 0.000 0.823 86 A HN 0.301 nan 8.150 nan 0.000 0.442 87 Y N -1.782 118.630 120.300 0.187 0.000 2.181 87 Y HA -0.240 4.310 4.550 -0.000 0.000 0.288 87 Y C 2.340 178.331 175.900 0.152 0.000 1.146 87 Y CA 1.742 59.934 58.100 0.153 0.000 1.164 87 Y CB -0.848 37.721 38.460 0.182 0.000 0.982 87 Y HN 0.535 nan 8.280 nan 0.000 0.515 88 Y N 1.260 121.692 120.300 0.221 0.000 2.165 88 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 88 Y C 2.001 177.993 175.900 0.154 0.000 1.155 88 Y CA 1.656 59.890 58.100 0.223 0.000 1.164 88 Y CB -0.231 38.344 38.460 0.192 0.000 0.978 88 Y HN -0.140 nan 8.280 nan 0.000 0.513 89 K N 0.370 120.671 120.400 -0.166 0.000 2.365 89 K HA -0.100 4.220 4.320 -0.000 0.000 0.199 89 K C 1.635 177.978 176.600 -0.428 0.000 1.045 89 K CA 1.123 57.086 56.287 -0.539 0.000 0.962 89 K CB -0.177 31.611 32.500 -1.187 0.000 0.759 89 K HN 0.605 nan 8.250 nan 0.000 0.469 90 Q N -0.628 119.044 119.800 -0.213 0.000 2.360 90 Q HA 0.070 4.409 4.340 -0.000 0.000 0.202 90 Q C 0.553 176.523 176.000 -0.049 0.000 0.915 90 Q CA 0.367 56.132 55.803 -0.063 0.000 0.943 90 Q CB 0.544 29.299 28.738 0.028 0.000 1.064 90 Q HN 0.448 nan 8.270 nan 0.000 0.511 91 G N 2.121 110.875 108.800 -0.078 0.000 2.143 91 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 91 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 91 G C -0.231 174.618 174.900 -0.085 0.000 0.991 91 G CA 0.374 45.366 45.100 -0.180 0.000 0.689 91 G HN 0.369 nan 8.290 nan 0.000 0.522 92 D N -0.130 120.361 120.400 0.152 0.000 2.500 92 D HA 0.427 5.067 4.640 -0.000 0.000 0.219 92 D C 1.203 177.702 176.300 0.332 0.000 1.137 92 D CA -0.897 53.221 54.000 0.197 0.000 0.946 92 D CB -0.084 40.876 40.800 0.266 0.000 1.022 92 D HN 0.147 nan 8.370 nan 0.000 0.518 93 Y N 1.372 121.711 120.300 0.066 0.000 2.263 93 Y HA -0.086 4.464 4.550 -0.000 0.000 0.292 93 Y C 1.725 177.633 175.900 0.014 0.000 1.130 93 Y CA 0.498 58.650 58.100 0.086 0.000 1.179 93 Y CB -0.298 38.221 38.460 0.098 0.000 0.998 93 Y HN 0.360 nan 8.280 nan 0.000 0.532 94 D N -0.047 120.429 120.400 0.128 0.000 2.104 94 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 94 D C 2.053 178.270 176.300 -0.137 0.000 0.994 94 D CA 1.523 55.518 54.000 -0.008 0.000 0.830 94 D CB -0.069 40.712 40.800 -0.032 0.000 0.959 94 D HN 0.322 nan 8.370 nan 0.000 0.452 95 E N 0.458 120.538 120.200 -0.201 0.000 2.072 95 E HA -0.051 4.298 4.350 -0.000 0.000 0.190 95 E C 2.175 178.575 176.600 -0.333 0.000 0.982 95 E CA 0.768 56.889 56.400 -0.465 0.000 0.803 95 E CB -0.316 28.873 29.700 -0.852 0.000 0.755 95 E HN 0.207 nan 8.360 nan 0.000 0.453 96 A N 1.787 124.549 122.820 -0.098 0.000 1.903 96 A HA -0.221 4.098 4.320 -0.000 0.000 0.219 96 A C 2.339 179.682 177.584 -0.401 0.000 1.191 96 A CA 1.548 53.451 52.037 -0.224 0.000 0.638 96 A CB -0.857 18.094 19.000 -0.081 0.000 0.823 96 A HN 0.180 nan 8.150 nan 0.000 0.451 97 I N -0.894 119.586 120.570 -0.149 0.000 2.226 97 I HA -0.259 3.910 4.170 -0.000 0.000 0.245 97 I C 2.604 178.654 176.117 -0.111 0.000 1.100 97 I CA 1.765 63.047 61.300 -0.030 0.000 1.374 97 I CB -0.293 37.703 38.000 -0.006 0.000 1.057 97 I HN 0.566 nan 8.210 nan 0.000 0.413 98 E N 0.408 120.437 120.200 -0.285 0.000 2.085 98 E HA -0.261 4.088 4.350 -0.000 0.000 0.194 98 E C 2.132 178.504 176.600 -0.379 0.000 0.994 98 E CA 1.762 57.905 56.400 -0.427 0.000 0.801 98 E CB -0.042 29.220 29.700 -0.730 0.000 0.743 98 E HN 0.481 nan 8.360 nan 0.000 0.453 99 Y N -1.197 119.065 120.300 -0.063 0.000 2.365 99 Y HA -0.097 4.453 4.550 -0.000 0.000 0.293 99 Y C 2.053 178.032 175.900 0.131 0.000 1.119 99 Y CA 0.583 58.712 58.100 0.048 0.000 1.203 99 Y CB -0.645 37.920 38.460 0.175 0.000 1.026 99 Y HN 0.139 nan 8.280 nan 0.000 0.549 100 Y N 0.776 121.201 120.300 0.207 0.000 2.114 100 Y HA -0.292 4.257 4.550 -0.001 0.000 0.282 100 Y C 2.393 178.305 175.900 0.020 0.000 1.165 100 Y CA 1.218 59.389 58.100 0.119 0.000 1.148 100 Y CB -1.150 37.346 38.460 0.060 0.000 0.972 100 Y HN 0.244 nan 8.280 nan 0.000 0.504 101 Q N -0.473 119.401 119.800 0.123 0.000 2.119 101 Q HA -0.204 4.136 4.340 -0.000 0.000 0.201 101 Q C 2.241 178.198 176.000 -0.072 0.000 0.972 101 Q CA 1.609 57.414 55.803 0.004 0.000 0.847 101 Q CB -0.135 28.574 28.738 -0.048 0.000 0.903 101 Q HN 0.175 nan 8.270 nan 0.000 0.433 102 K N 1.054 121.364 120.400 -0.149 0.000 2.025 102 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 102 K C 1.858 178.269 176.600 -0.314 0.000 1.049 102 K CA 1.440 57.495 56.287 -0.386 0.000 0.933 102 K CB -0.537 31.493 32.500 -0.784 0.000 0.714 102 K HN 0.166 nan 8.250 nan 0.000 0.438 103 A N 0.613 123.405 122.820 -0.047 0.000 1.917 103 A HA -0.152 4.167 4.320 -0.000 0.000 0.219 103 A C 2.228 179.877 177.584 0.109 0.000 1.182 103 A CA 1.852 53.956 52.037 0.112 0.000 0.633 103 A CB -0.776 18.427 19.000 0.337 0.000 0.819 103 A HN 0.343 nan 8.150 nan 0.000 0.448 104 L N -0.219 121.069 121.223 0.108 0.000 2.291 104 L HA -0.125 4.214 4.340 -0.000 0.000 0.214 104 L C 2.512 179.430 176.870 0.079 0.000 1.120 104 L CA 1.309 56.231 54.840 0.138 0.000 0.799 104 L CB -0.348 41.730 42.059 0.032 0.000 0.925 104 L HN 0.716 nan 8.230 nan 0.000 0.446 105 E N -0.377 119.810 120.200 -0.021 0.000 2.481 105 E HA -0.136 4.213 4.350 -0.000 0.000 0.195 105 E C 1.547 178.105 176.600 -0.070 0.000 1.047 105 E CA 0.388 56.757 56.400 -0.051 0.000 0.867 105 E CB 0.132 29.777 29.700 -0.091 0.000 0.858 105 E HN 0.306 nan 8.360 nan 0.000 0.513 106 L N 0.534 121.687 121.223 -0.117 0.000 2.592 106 L HA 0.205 4.545 4.340 -0.000 0.000 0.227 106 L C -0.366 176.368 176.870 -0.227 0.000 1.127 106 L CA 0.388 55.115 54.840 -0.187 0.000 0.884 106 L CB -0.417 41.489 42.059 -0.256 0.000 1.065 106 L HN 0.122 nan 8.230 nan 0.000 0.457 107 Y N 0.547 120.828 120.300 -0.031 0.000 2.331 107 Y HA 0.511 5.061 4.550 -0.001 0.000 0.338 107 Y C -1.413 174.471 175.900 -0.027 0.000 0.992 107 Y CA -2.028 56.055 58.100 -0.027 0.000 1.121 107 Y CB 0.809 39.242 38.460 -0.044 0.000 1.184 107 Y HN 0.059 nan 8.280 nan 0.000 0.469 108 P HA 0.000 nan 4.420 nan 0.000 0.216 108 P CA 0.000 63.190 63.100 0.150 0.000 0.800 108 P CB 0.000 31.781 31.700 0.135 0.000 0.726