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 2p7t_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVS DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.601 174.600 0.002 0.000 1.055 22 S CA 0.000 58.215 58.200 0.025 0.000 1.107 22 S CB 0.000 63.205 63.200 0.009 0.000 0.593 23 A N 3.225 126.037 122.820 -0.013 0.000 2.547 23 A HA 0.345 4.665 4.320 -0.000 0.000 0.233 23 A C 1.485 178.913 177.584 -0.260 0.000 1.067 23 A CA 0.144 52.077 52.037 -0.175 0.000 0.763 23 A CB -0.060 18.700 19.000 -0.400 0.000 1.007 23 A HN 1.447 nan 8.150 nan 0.000 0.506 24 L N 1.697 122.810 121.223 -0.185 0.000 1.989 24 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 24 L C 2.407 179.174 176.870 -0.171 0.000 1.071 24 L CA 3.231 58.001 54.840 -0.118 0.000 0.749 24 L CB -1.278 40.760 42.059 -0.036 0.000 0.890 24 L HN 0.966 nan 8.230 nan 0.000 0.431 25 H N -3.812 115.108 119.070 -0.251 0.000 2.422 25 H HA -0.200 4.356 4.556 -0.000 0.000 0.298 25 H C 1.840 176.999 175.328 -0.283 0.000 1.098 25 H CA 1.821 57.657 56.048 -0.354 0.000 1.315 25 H CB -1.214 28.206 29.762 -0.569 0.000 1.382 25 H HN 0.538 nan 8.280 nan 0.000 0.523 26 W N 1.432 122.522 121.300 -0.350 0.000 2.453 26 W HA 0.089 4.749 4.660 -0.000 0.000 0.289 26 W C 2.518 178.946 176.519 -0.152 0.000 1.215 26 W CA 0.055 57.261 57.345 -0.231 0.000 1.297 26 W CB 0.114 29.394 29.460 -0.301 0.000 1.113 26 W HN 0.053 nan 8.180 nan 0.000 0.551 27 R N 0.383 120.922 120.500 0.065 0.000 2.075 27 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 27 R C 2.391 178.698 176.300 0.011 0.000 1.126 27 R CA 1.411 57.525 56.100 0.024 0.000 0.963 27 R CB -0.917 29.379 30.300 -0.007 0.000 0.858 27 R HN 0.132 nan 8.270 nan 0.000 0.435 28 A N 1.535 124.353 122.820 -0.003 0.000 1.902 28 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 28 A C 2.412 179.997 177.584 0.001 0.000 1.181 28 A CA 1.689 53.721 52.037 -0.009 0.000 0.623 28 A CB -0.644 18.346 19.000 -0.018 0.000 0.818 28 A HN 0.389 nan 8.150 nan 0.000 0.443 29 A N -0.495 122.347 122.820 0.036 0.000 1.902 29 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 29 A C 2.405 179.997 177.584 0.013 0.000 1.181 29 A CA 2.004 54.069 52.037 0.047 0.000 0.623 29 A CB -1.370 17.729 19.000 0.165 0.000 0.818 29 A HN 0.717 nan 8.150 nan 0.000 0.443 30 G N -0.610 108.205 108.800 0.025 0.000 2.404 30 G HA2 0.029 3.989 3.960 -0.000 0.000 0.215 30 G HA3 0.029 3.989 3.960 -0.000 0.000 0.215 30 G C 1.766 176.651 174.900 -0.026 0.000 1.174 30 G CA 1.413 46.508 45.100 -0.008 0.000 0.780 30 G HN 0.803 nan 8.290 nan 0.000 0.537 31 A N 1.154 123.962 122.820 -0.020 0.000 1.933 31 A HA 0.267 4.587 4.320 -0.000 0.000 0.218 31 A C 2.802 180.362 177.584 -0.040 0.000 1.175 31 A CA 2.223 54.244 52.037 -0.027 0.000 0.628 31 A CB -0.751 18.236 19.000 -0.021 0.000 0.814 31 A HN 0.782 nan 8.150 nan 0.000 0.444 32 A N -0.937 121.853 122.820 -0.049 0.000 1.902 32 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 32 A C 2.305 179.825 177.584 -0.106 0.000 1.181 32 A CA 2.314 54.307 52.037 -0.074 0.000 0.623 32 A CB -1.268 17.681 19.000 -0.084 0.000 0.818 32 A HN 0.430 nan 8.150 nan 0.000 0.443 33 T N -0.244 114.245 114.554 -0.108 0.000 2.708 33 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 33 T C 1.890 176.540 174.700 -0.083 0.000 1.037 33 T CA 1.673 63.698 62.100 -0.124 0.000 1.146 33 T CB -0.450 68.359 68.868 -0.099 0.000 0.865 33 T HN 0.179 nan 8.240 nan 0.000 0.435 34 V N 1.448 121.327 119.914 -0.058 0.000 2.358 34 V HA -0.089 4.031 4.120 -0.000 0.000 0.246 34 V C 2.388 178.460 176.094 -0.037 0.000 1.047 34 V CA 1.195 63.471 62.300 -0.041 0.000 1.035 34 V CB -0.710 31.094 31.823 -0.032 0.000 0.658 34 V HN 0.305 nan 8.190 nan 0.000 0.452 35 L N -0.206 120.992 121.223 -0.041 0.000 2.046 35 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 35 L C 2.190 179.040 176.870 -0.034 0.000 1.077 35 L CA 1.795 56.615 54.840 -0.033 0.000 0.747 35 L CB -0.678 41.362 42.059 -0.032 0.000 0.896 35 L HN 0.289 nan 8.230 nan 0.000 0.432 36 L N -1.150 120.038 121.223 -0.059 0.000 2.012 36 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 36 L C 2.398 179.250 176.870 -0.030 0.000 1.073 36 L CA 1.875 56.679 54.840 -0.061 0.000 0.748 36 L CB -0.772 41.211 42.059 -0.126 0.000 0.891 36 L HN 0.118 nan 8.230 nan 0.000 0.431 37 V N -0.106 119.790 119.914 -0.030 0.000 2.392 37 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 37 V C 2.535 178.632 176.094 0.006 0.000 1.059 37 V CA 1.638 63.934 62.300 -0.006 0.000 1.051 37 V CB -0.686 31.132 31.823 -0.008 0.000 0.658 37 V HN 0.388 nan 8.190 nan 0.000 0.455 38 I N -0.283 120.285 120.570 -0.002 0.000 2.226 38 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 38 I C 2.465 178.594 176.117 0.020 0.000 1.100 38 I CA 1.424 62.726 61.300 0.003 0.000 1.374 38 I CB -1.093 36.904 38.000 -0.005 0.000 1.057 38 I HN 0.177 nan 8.210 nan 0.000 0.413 39 V N 0.985 120.910 119.914 0.019 0.000 2.358 39 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 39 V C 2.600 178.728 176.094 0.057 0.000 1.047 39 V CA 1.305 63.628 62.300 0.038 0.000 1.035 39 V CB -0.415 31.422 31.823 0.023 0.000 0.658 39 V HN 0.312 nan 8.190 nan 0.000 0.452 40 L N -0.984 120.264 121.223 0.042 0.000 2.046 40 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 40 L C 2.376 179.307 176.870 0.103 0.000 1.077 40 L CA 1.472 56.346 54.840 0.057 0.000 0.747 40 L CB -0.535 41.549 42.059 0.042 0.000 0.896 40 L HN 0.299 nan 8.230 nan 0.000 0.432 41 L N -0.325 120.947 121.223 0.082 0.000 1.948 41 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 41 L C 2.943 179.886 176.870 0.122 0.000 1.074 41 L CA 1.322 56.216 54.840 0.090 0.000 0.753 41 L CB -0.839 41.245 42.059 0.041 0.000 0.888 41 L HN 0.222 nan 8.230 nan 0.000 0.432 42 A N 0.381 123.256 122.820 0.091 0.000 1.927 42 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 42 A C 2.323 180.035 177.584 0.215 0.000 1.185 42 A CA 2.146 54.257 52.037 0.123 0.000 0.639 42 A CB -1.488 17.562 19.000 0.083 0.000 0.820 42 A HN 0.552 nan 8.150 nan 0.000 0.451 43 G N -1.106 107.819 108.800 0.208 0.000 2.432 43 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 43 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 43 G C 1.763 176.889 174.900 0.375 0.000 1.135 43 G CA 1.292 46.563 45.100 0.285 0.000 0.767 43 G HN 0.535 nan 8.290 nan 0.000 0.550 44 S N -0.371 115.542 115.700 0.356 0.000 2.383 44 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 44 S C 1.942 176.789 174.600 0.411 0.000 1.026 44 S CA 1.043 59.480 58.200 0.395 0.000 0.981 44 S CB -0.420 62.998 63.200 0.364 0.000 0.818 44 S HN 0.532 nan 8.310 nan 0.000 0.472 45 Y N 2.280 122.740 120.300 0.267 0.000 2.163 45 Y HA -0.014 4.536 4.550 -0.000 0.000 0.288 45 Y C 1.873 177.910 175.900 0.229 0.000 1.136 45 Y CA 1.258 59.529 58.100 0.285 0.000 1.147 45 Y CB -0.388 38.136 38.460 0.106 0.000 0.987 45 Y HN 0.113 nan 8.280 nan 0.000 0.509 46 L N -0.401 120.996 121.223 0.291 0.000 2.141 46 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 46 L C 2.730 179.640 176.870 0.068 0.000 1.094 46 L CA 0.904 55.831 54.840 0.145 0.000 0.763 46 L CB -0.879 41.309 42.059 0.216 0.000 0.908 46 L HN 0.334 nan 8.230 nan 0.000 0.437 47 A N -0.152 122.727 122.820 0.099 0.000 1.873 47 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 47 A C 2.334 179.849 177.584 -0.114 0.000 1.186 47 A CA 1.675 53.691 52.037 -0.035 0.000 0.616 47 A CB -0.800 18.125 19.000 -0.125 0.000 0.823 47 A HN 0.160 nan 8.150 nan 0.000 0.442 48 V N -0.233 119.619 119.914 -0.104 0.000 2.343 48 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 48 V C 2.506 178.485 176.094 -0.192 0.000 1.051 48 V CA 1.949 64.126 62.300 -0.207 0.000 1.036 48 V CB -0.781 30.823 31.823 -0.365 0.000 0.654 48 V HN 0.587 nan 8.190 nan 0.000 0.451 49 L N 0.793 121.901 121.223 -0.193 0.000 2.046 49 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 49 L C 2.394 179.197 176.870 -0.111 0.000 1.077 49 L CA 2.439 57.163 54.840 -0.194 0.000 0.747 49 L CB -0.823 41.079 42.059 -0.262 0.000 0.896 49 L HN 0.224 nan 8.230 nan 0.000 0.432 50 A N -1.259 121.522 122.820 -0.064 0.000 1.929 50 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 50 A C 2.118 179.690 177.584 -0.019 0.000 1.176 50 A CA 1.319 53.358 52.037 0.003 0.000 0.628 50 A CB -0.394 18.665 19.000 0.100 0.000 0.816 50 A HN 0.519 nan 8.150 nan 0.000 0.444 51 E N 0.211 120.364 120.200 -0.079 0.000 2.170 51 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 51 E C 0.490 177.033 176.600 -0.095 0.000 0.981 51 E CA 0.078 56.419 56.400 -0.099 0.000 0.830 51 E CB -0.126 29.475 29.700 -0.166 0.000 0.775 51 E HN 0.502 nan 8.360 nan 0.000 0.470 52 R N 0.086 120.522 120.500 -0.108 0.000 2.570 52 R HA 0.184 4.524 4.340 -0.000 0.000 0.277 52 R C 0.982 177.244 176.300 -0.064 0.000 1.039 52 R CA 0.932 56.975 56.100 -0.095 0.000 1.065 52 R CB 0.358 30.594 30.300 -0.108 0.000 0.964 52 R HN 0.314 nan 8.270 nan 0.000 0.428 53 G N 0.753 109.522 108.800 -0.052 0.000 2.218 53 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 53 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 53 G C -0.093 174.791 174.900 -0.026 0.000 0.994 53 G CA -0.129 44.950 45.100 -0.034 0.000 0.637 53 G HN 0.809 nan 8.290 nan 0.000 0.505 54 A N 1.234 124.034 122.820 -0.034 0.000 2.273 54 A HA 0.757 5.077 4.320 -0.000 0.000 0.320 54 A C -2.070 175.494 177.584 -0.033 0.000 1.358 54 A CA -1.289 50.732 52.037 -0.026 0.000 0.910 54 A CB 0.642 19.625 19.000 -0.027 0.000 1.159 54 A HN 0.097 nan 8.150 nan 0.000 0.526 55 P HA 0.228 nan 4.420 nan 0.000 0.261 55 P C 1.195 178.479 177.300 -0.027 0.000 1.183 55 P CA 2.059 65.145 63.100 -0.024 0.000 0.761 55 P CB 0.675 32.366 31.700 -0.015 0.000 0.785 56 G N 2.201 110.980 108.800 -0.035 0.000 2.217 56 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.246 56 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.246 56 G C 0.497 175.356 174.900 -0.069 0.000 0.990 56 G CA -0.040 45.036 45.100 -0.040 0.000 0.627 56 G HN 0.859 nan 8.290 nan 0.000 0.522 57 A N -0.043 122.729 122.820 -0.081 0.000 2.498 57 A HA 0.587 4.907 4.320 -0.000 0.000 0.239 57 A C 1.092 178.585 177.584 -0.152 0.000 1.068 57 A CA 1.428 53.390 52.037 -0.126 0.000 0.766 57 A CB 0.250 19.179 19.000 -0.118 0.000 1.003 57 A HN 0.547 nan 8.150 nan 0.000 0.497 58 Q N 0.549 120.221 119.800 -0.213 0.000 2.316 58 Q HA 0.139 4.479 4.340 -0.000 0.000 0.235 58 Q C -0.198 175.683 176.000 -0.200 0.000 0.863 58 Q CA -0.199 55.488 55.803 -0.194 0.000 0.939 58 Q CB 0.352 28.961 28.738 -0.215 0.000 1.108 58 Q HN 0.603 nan 8.270 nan 0.000 0.522 59 L N 2.587 123.650 121.223 -0.266 0.000 2.480 59 L HA 0.184 4.524 4.340 -0.000 0.000 0.243 59 L C 0.373 177.096 176.870 -0.245 0.000 1.315 59 L CA 0.442 55.106 54.840 -0.293 0.000 1.231 59 L CB -0.226 41.531 42.059 -0.504 0.000 1.444 59 L HN 0.212 nan 8.230 nan 0.000 0.409 60 I N -1.919 118.529 120.570 -0.203 0.000 4.310 60 I HA 0.341 4.511 4.170 -0.000 0.000 0.328 60 I C -0.185 175.756 176.117 -0.294 0.000 1.406 60 I CA -0.137 61.025 61.300 -0.230 0.000 1.174 60 I CB 0.389 38.280 38.000 -0.181 0.000 1.279 60 I HN 0.306 nan 8.210 nan 0.000 0.471 61 T N -3.184 111.218 114.554 -0.254 0.000 2.876 61 T HA 0.473 4.823 4.350 -0.000 0.000 0.289 61 T C 0.325 174.893 174.700 -0.220 0.000 1.014 61 T CA -0.495 61.434 62.100 -0.284 0.000 0.986 61 T CB 1.591 70.391 68.868 -0.114 0.000 1.021 61 T HN 0.154 nan 8.240 nan 0.000 0.458 62 Y N 1.147 121.482 120.300 0.058 0.000 2.181 62 Y HA 0.009 4.559 4.550 -0.000 0.000 0.288 62 Y C -0.640 175.334 175.900 0.124 0.000 1.146 62 Y CA 1.179 59.337 58.100 0.097 0.000 1.164 62 Y CB -1.927 36.596 38.460 0.105 0.000 0.982 62 Y HN 0.517 nan 8.280 nan 0.000 0.515 63 P HA -0.204 nan 4.420 nan 0.000 0.215 63 P C 1.102 178.537 177.300 0.226 0.000 1.157 63 P CA 2.134 65.353 63.100 0.198 0.000 0.868 63 P CB -0.129 31.651 31.700 0.132 0.000 0.788 64 R N -0.349 120.269 120.500 0.196 0.000 2.189 64 R HA 0.119 4.459 4.340 -0.000 0.000 0.218 64 R C 2.004 178.518 176.300 0.358 0.000 1.074 64 R CA 1.336 57.604 56.100 0.280 0.000 0.991 64 R CB -1.243 29.172 30.300 0.192 0.000 0.883 64 R HN 0.022 nan 8.270 nan 0.000 0.457 65 A N 1.805 124.788 122.820 0.272 0.000 1.969 65 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 65 A C 2.107 179.961 177.584 0.451 0.000 1.169 65 A CA 0.903 53.138 52.037 0.329 0.000 0.635 65 A CB -0.305 18.825 19.000 0.217 0.000 0.810 65 A HN 0.326 nan 8.150 nan 0.000 0.445 66 L N -0.863 120.581 121.223 0.368 0.000 2.109 66 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 66 L C 2.195 179.263 176.870 0.330 0.000 1.086 66 L CA 1.791 56.820 54.840 0.314 0.000 0.760 66 L CB -0.666 41.550 42.059 0.261 0.000 0.910 66 L HN 0.707 nan 8.230 nan 0.000 0.437 67 W N -0.897 120.514 121.300 0.185 0.000 2.358 67 W HA -0.286 4.374 4.660 -0.000 0.000 0.303 67 W C 2.152 178.780 176.519 0.182 0.000 1.208 67 W CA 1.187 58.628 57.345 0.160 0.000 1.274 67 W CB -0.697 28.854 29.460 0.152 0.000 1.138 67 W HN 0.459 nan 8.180 nan 0.000 0.515 68 W N 2.263 123.548 121.300 -0.025 0.000 2.355 68 W HA -0.186 4.474 4.660 -0.000 0.000 0.309 68 W C 2.585 179.027 176.519 -0.128 0.000 1.206 68 W CA 3.057 60.303 57.345 -0.166 0.000 1.284 68 W CB -0.784 28.669 29.460 -0.012 0.000 1.145 68 W HN -0.271 nan 8.180 nan 0.000 0.502 69 S N 0.341 115.886 115.700 -0.258 0.000 2.359 69 S HA -0.262 4.208 4.470 -0.000 0.000 0.224 69 S C 1.866 176.213 174.600 -0.421 0.000 1.035 69 S CA 1.719 59.609 58.200 -0.516 0.000 1.018 69 S CB -1.164 62.016 63.200 -0.033 0.000 0.876 69 S HN 0.248 nan 8.310 nan 0.000 0.448 70 V N 2.424 122.205 119.914 -0.221 0.000 2.358 70 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 70 V C 2.275 178.189 176.094 -0.301 0.000 1.047 70 V CA 2.175 64.379 62.300 -0.159 0.000 1.035 70 V CB -0.687 31.141 31.823 0.007 0.000 0.658 70 V HN 0.688 nan 8.190 nan 0.000 0.452 71 S N -1.965 113.418 115.700 -0.528 0.000 2.555 71 S HA -0.102 4.368 4.470 -0.000 0.000 0.230 71 S C 1.639 175.927 174.600 -0.519 0.000 0.978 71 S CA 1.305 59.144 58.200 -0.603 0.000 0.934 71 S CB -0.169 62.483 63.200 -0.913 0.000 0.766 71 S HN 0.630 nan 8.310 nan 0.000 0.533 72 T N 1.907 116.114 114.554 -0.579 0.000 3.021 72 T HA 0.361 4.711 4.350 -0.000 0.000 0.245 72 T C 2.209 176.710 174.700 -0.332 0.000 1.028 72 T CA 0.687 62.474 62.100 -0.520 0.000 1.139 72 T CB -0.467 67.890 68.868 -0.853 0.000 0.884 72 T HN 0.529 nan 8.240 nan 0.000 0.457 73 A N 1.953 124.601 122.820 -0.288 0.000 1.972 73 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 73 A C 2.421 179.975 177.584 -0.051 0.000 1.169 73 A CA 2.074 54.042 52.037 -0.114 0.000 0.635 73 A CB -1.059 17.917 19.000 -0.041 0.000 0.810 73 A HN 0.594 nan 8.150 nan 0.000 0.446 74 T N -3.305 111.161 114.554 -0.146 0.000 3.129 74 T HA 0.136 4.486 4.350 -0.000 0.000 0.251 74 T C 0.966 175.508 174.700 -0.263 0.000 1.117 74 T CA 1.408 63.356 62.100 -0.254 0.000 1.034 74 T CB -0.906 67.796 68.868 -0.277 0.000 0.968 74 T HN 1.468 nan 8.240 nan 0.000 0.526 75 T N -1.456 112.962 114.554 -0.226 0.000 4.712 75 T HA -0.238 4.112 4.350 -0.000 0.000 0.304 75 T C 1.002 175.554 174.700 -0.248 0.000 1.250 75 T CA 0.595 62.572 62.100 -0.206 0.000 2.371 75 T CB -2.846 65.931 68.868 -0.151 0.000 1.829 75 T HN 0.360 nan 8.240 nan 0.000 0.953 76 V N 1.107 120.823 119.914 -0.331 0.000 2.379 76 V HA 0.257 4.377 4.120 -0.000 0.000 0.245 76 V C 2.597 178.425 176.094 -0.444 0.000 1.044 76 V CA 1.762 63.804 62.300 -0.431 0.000 1.036 76 V CB -1.305 30.151 31.823 -0.613 0.000 0.664 76 V HN 1.828 nan 8.190 nan 0.000 0.453 77 G N -0.640 107.926 108.800 -0.390 0.000 2.371 77 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.299 77 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.299 77 G C 0.303 175.138 174.900 -0.109 0.000 1.014 77 G CA 0.839 45.808 45.100 -0.217 0.000 1.097 77 G HN 0.554 nan 8.290 nan 0.000 0.512 78 Y N -0.534 119.758 120.300 -0.013 0.000 2.228 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.285 78 Y C 2.708 178.675 175.900 0.111 0.000 1.178 78 Y CA 1.519 59.657 58.100 0.065 0.000 1.202 78 Y CB -0.013 38.523 38.460 0.126 0.000 0.974 78 Y HN 1.202 nan 8.280 nan 0.000 0.527 79 G N -0.112 108.873 108.800 0.309 0.000 2.176 79 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.253 79 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.253 79 G C 0.665 175.804 174.900 0.399 0.000 0.979 79 G CA 0.538 45.841 45.100 0.339 0.000 0.641 79 G HN 0.517 nan 8.290 nan 0.000 0.530 80 D N -0.115 120.495 120.400 0.349 0.000 2.269 80 D HA 0.117 4.757 4.640 -0.000 0.000 0.208 80 D C 1.116 177.528 176.300 0.187 0.000 0.963 80 D CA 0.818 54.976 54.000 0.262 0.000 0.864 80 D CB 0.243 41.207 40.800 0.272 0.000 0.936 80 D HN 0.534 nan 8.370 nan 0.000 0.505 81 L N -0.371 120.996 121.223 0.240 0.000 2.445 81 L HA 0.502 4.842 4.340 -0.000 0.000 0.262 81 L C -1.500 175.464 176.870 0.157 0.000 0.974 81 L CA -1.369 53.498 54.840 0.045 0.000 0.822 81 L CB 2.236 44.390 42.059 0.158 0.000 1.339 81 L HN 0.026 nan 8.230 nan 0.000 0.409 82 Y N 1.150 121.427 120.300 -0.038 0.000 2.662 82 Y HA 0.658 5.208 4.550 -0.000 0.000 0.334 82 Y C -3.112 172.651 175.900 -0.228 0.000 1.185 82 Y CA -2.317 55.749 58.100 -0.056 0.000 1.074 82 Y CB 0.566 39.085 38.460 0.098 0.000 1.330 82 Y HN 0.264 nan 8.280 nan 0.000 0.458 83 P HA 0.252 nan 4.420 nan 0.000 0.278 83 P C 0.298 177.637 177.300 0.066 0.000 1.238 83 P CA -0.308 62.716 63.100 -0.127 0.000 0.794 83 P CB 2.473 34.084 31.700 -0.148 0.000 0.955 84 V N -0.931 118.988 119.914 0.007 0.000 3.645 84 V HA 0.147 4.267 4.120 -0.000 0.000 0.275 84 V C 0.933 177.038 176.094 0.018 0.000 1.356 84 V CA 0.712 63.042 62.300 0.051 0.000 1.051 84 V CB -0.614 31.232 31.823 0.039 0.000 0.828 84 V HN 0.652 nan 8.190 nan 0.000 0.441 85 T N -2.088 112.466 114.554 0.001 0.000 2.912 85 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 85 T C 0.868 175.564 174.700 -0.007 0.000 0.989 85 T CA 0.150 62.257 62.100 0.011 0.000 0.995 85 T CB 2.195 71.088 68.868 0.041 0.000 1.077 85 T HN 0.135 nan 8.240 nan 0.000 0.531 86 L N -0.065 121.132 121.223 -0.043 0.000 1.994 86 L HA 0.146 4.486 4.340 -0.000 0.000 0.208 86 L C 2.179 178.907 176.870 -0.238 0.000 1.071 86 L CA 1.594 56.327 54.840 -0.179 0.000 0.745 86 L CB -1.170 40.715 42.059 -0.291 0.000 0.892 86 L HN 0.850 nan 8.230 nan 0.000 0.431 87 W N -0.246 121.058 121.300 0.007 0.000 2.425 87 W HA 0.055 4.715 4.660 -0.000 0.000 0.277 87 W C 2.424 178.953 176.519 0.016 0.000 1.231 87 W CA 0.985 58.339 57.345 0.014 0.000 1.248 87 W CB -0.718 28.747 29.460 0.008 0.000 1.117 87 W HN 0.315 nan 8.180 nan 0.000 0.568 88 G N 0.323 109.218 108.800 0.158 0.000 2.408 88 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 88 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 88 G C 1.531 176.480 174.900 0.081 0.000 1.150 88 G CA 0.590 45.728 45.100 0.063 0.000 0.776 88 G HN 0.183 nan 8.290 nan 0.000 0.542 89 R N -0.766 119.768 120.500 0.057 0.000 2.115 89 R HA 0.030 4.370 4.340 -0.000 0.000 0.226 89 R C 2.587 178.932 176.300 0.075 0.000 1.100 89 R CA 0.929 57.073 56.100 0.073 0.000 0.980 89 R CB -0.516 29.795 30.300 0.018 0.000 0.875 89 R HN 0.351 nan 8.270 nan 0.000 0.445 90 C N -0.094 119.222 119.300 0.026 0.000 2.446 90 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 90 C C 2.638 177.713 174.990 0.142 0.000 1.275 90 C CA 0.448 59.481 59.018 0.025 0.000 1.727 90 C CB -0.505 27.188 27.740 -0.080 0.000 2.010 90 C HN 0.283 nan 8.230 nan 0.000 0.486 91 V N 1.396 121.440 119.914 0.216 0.000 2.332 91 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 91 V C 2.699 178.967 176.094 0.290 0.000 1.055 91 V CA 2.245 64.701 62.300 0.261 0.000 1.038 91 V CB -1.249 30.745 31.823 0.285 0.000 0.651 91 V HN 0.608 nan 8.190 nan 0.000 0.450 92 A N -0.211 122.825 122.820 0.360 0.000 1.883 92 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 92 A C 2.395 180.079 177.584 0.166 0.000 1.186 92 A CA 2.254 54.531 52.037 0.399 0.000 0.624 92 A CB -0.783 18.507 19.000 0.484 0.000 0.822 92 A HN 0.347 nan 8.150 nan 0.000 0.444 93 V N -0.381 119.609 119.914 0.125 0.000 2.392 93 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 93 V C 2.566 178.693 176.094 0.056 0.000 1.059 93 V CA 1.977 64.317 62.300 0.066 0.000 1.051 93 V CB -0.751 31.098 31.823 0.043 0.000 0.658 93 V HN 0.387 nan 8.190 nan 0.000 0.455 94 V N -0.425 119.538 119.914 0.081 0.000 2.343 94 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 94 V C 2.411 178.534 176.094 0.047 0.000 1.051 94 V CA 1.883 64.225 62.300 0.071 0.000 1.036 94 V CB -0.378 31.505 31.823 0.100 0.000 0.654 94 V HN 0.409 nan 8.190 nan 0.000 0.451 95 V N -0.418 119.523 119.914 0.045 0.000 2.295 95 V HA -0.351 3.769 4.120 -0.000 0.000 0.246 95 V C 2.369 178.435 176.094 -0.046 0.000 1.049 95 V CA 2.504 64.793 62.300 -0.019 0.000 1.024 95 V CB -0.599 31.158 31.823 -0.110 0.000 0.648 95 V HN 0.458 nan 8.190 nan 0.000 0.447 96 M N -0.655 118.918 119.600 -0.045 0.000 2.065 96 M HA -0.184 4.296 4.480 -0.000 0.000 0.259 96 M C 2.233 178.527 176.300 -0.010 0.000 1.069 96 M CA 1.859 57.132 55.300 -0.045 0.000 1.110 96 M CB -0.691 31.890 32.600 -0.031 0.000 1.328 96 M HN 0.214 nan 8.290 nan 0.000 0.405 97 V N 0.484 120.401 119.914 0.005 0.000 2.332 97 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 97 V C 2.648 178.752 176.094 0.017 0.000 1.055 97 V CA 2.062 64.370 62.300 0.013 0.000 1.038 97 V CB -1.281 30.552 31.823 0.016 0.000 0.651 97 V HN 0.556 nan 8.190 nan 0.000 0.450 98 A N 0.353 123.181 122.820 0.014 0.000 1.902 98 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 98 A C 2.400 179.993 177.584 0.014 0.000 1.181 98 A CA 1.998 54.039 52.037 0.007 0.000 0.623 98 A CB -1.161 17.841 19.000 0.002 0.000 0.818 98 A HN 0.531 nan 8.150 nan 0.000 0.443 99 G N 0.020 108.845 108.800 0.042 0.000 2.414 99 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 99 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 99 G C 1.542 176.584 174.900 0.235 0.000 1.188 99 G CA 1.060 46.246 45.100 0.144 0.000 0.783 99 G HN 0.455 nan 8.290 nan 0.000 0.537 100 I N 1.576 122.222 120.570 0.126 0.000 2.163 100 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 100 I C 3.257 179.438 176.117 0.107 0.000 1.085 100 I CA 1.913 63.280 61.300 0.111 0.000 1.347 100 I CB -0.587 37.438 38.000 0.041 0.000 1.044 100 I HN 0.360 nan 8.210 nan 0.000 0.408 101 T N -2.618 111.971 114.554 0.059 0.000 2.821 101 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 101 T C 2.001 176.711 174.700 0.017 0.000 1.046 101 T CA 1.473 63.593 62.100 0.033 0.000 1.139 101 T CB -0.409 68.467 68.868 0.013 0.000 0.871 101 T HN 0.174 nan 8.240 nan 0.000 0.454 102 S N 1.138 116.828 115.700 -0.015 0.000 2.348 102 S HA 0.064 4.534 4.470 -0.000 0.000 0.221 102 S C 1.550 176.064 174.600 -0.144 0.000 1.033 102 S CA 1.232 59.358 58.200 -0.122 0.000 1.010 102 S CB -0.628 62.425 63.200 -0.245 0.000 0.891 102 S HN 0.557 nan 8.310 nan 0.000 0.442 103 F N 1.638 121.585 119.950 -0.005 0.000 2.234 103 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 103 F C 2.580 178.383 175.800 0.004 0.000 1.087 103 F CA 0.782 58.783 58.000 0.001 0.000 1.340 103 F CB -0.847 38.149 39.000 -0.007 0.000 1.031 103 F HN 0.301 nan 8.300 nan 0.000 0.500 104 G N -0.013 108.885 108.800 0.164 0.000 2.422 104 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 104 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 104 G C 1.690 176.621 174.900 0.052 0.000 1.146 104 G CA 0.730 45.885 45.100 0.092 0.000 0.769 104 G HN 0.385 nan 8.290 nan 0.000 0.547 105 L N 0.446 121.685 121.223 0.026 0.000 2.141 105 L HA -0.003 4.337 4.340 -0.000 0.000 0.209 105 L C 2.838 179.711 176.870 0.006 0.000 1.094 105 L CA 0.769 55.609 54.840 -0.000 0.000 0.763 105 L CB -0.070 41.977 42.059 -0.020 0.000 0.908 105 L HN 0.091 nan 8.230 nan 0.000 0.437 106 V N -0.536 119.394 119.914 0.028 0.000 2.343 106 V HA -0.287 3.832 4.120 -0.000 0.000 0.247 106 V C 2.508 178.643 176.094 0.068 0.000 1.051 106 V CA 2.291 64.628 62.300 0.061 0.000 1.036 106 V CB -0.724 31.149 31.823 0.083 0.000 0.654 106 V HN 0.523 nan 8.190 nan 0.000 0.451 107 T N 0.377 114.976 114.554 0.074 0.000 2.746 107 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 107 T C 2.046 176.750 174.700 0.008 0.000 1.039 107 T CA 1.658 63.794 62.100 0.061 0.000 1.142 107 T CB -0.411 68.500 68.868 0.072 0.000 0.866 107 T HN 0.575 nan 8.240 nan 0.000 0.444 108 A N 1.247 124.060 122.820 -0.013 0.000 1.933 108 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 108 A C 2.593 180.093 177.584 -0.139 0.000 1.175 108 A CA 1.798 53.800 52.037 -0.058 0.000 0.628 108 A CB -0.950 18.021 19.000 -0.048 0.000 0.814 108 A HN 0.511 nan 8.150 nan 0.000 0.444 109 A N -0.338 122.394 122.820 -0.146 0.000 1.929 109 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 109 A C 2.130 179.500 177.584 -0.357 0.000 1.176 109 A CA 1.282 53.130 52.037 -0.314 0.000 0.628 109 A CB -0.506 18.358 19.000 -0.227 0.000 0.816 109 A HN 0.462 nan 8.150 nan 0.000 0.444 110 L N -0.773 120.368 121.223 -0.137 0.000 2.046 110 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 110 L C 3.102 179.754 176.870 -0.364 0.000 1.077 110 L CA 1.030 55.776 54.840 -0.155 0.000 0.747 110 L CB -0.590 41.406 42.059 -0.105 0.000 0.896 110 L HN 0.439 nan 8.230 nan 0.000 0.432 111 A N -0.252 122.458 122.820 -0.183 0.000 1.902 111 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 111 A C 2.364 179.880 177.584 -0.114 0.000 1.181 111 A CA 2.367 54.364 52.037 -0.067 0.000 0.623 111 A CB -0.923 18.064 19.000 -0.022 0.000 0.818 111 A HN 0.385 nan 8.150 nan 0.000 0.443 112 T N -1.575 112.821 114.554 -0.263 0.000 2.746 112 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 112 T C 1.488 176.031 174.700 -0.261 0.000 1.039 112 T CA 1.515 63.389 62.100 -0.376 0.000 1.142 112 T CB -0.345 68.049 68.868 -0.791 0.000 0.866 112 T HN 0.750 nan 8.240 nan 0.000 0.444 113 W N 1.677 122.698 121.300 -0.466 0.000 2.335 113 W HA -0.090 4.570 4.660 -0.000 0.000 0.311 113 W C 1.500 178.058 176.519 0.065 0.000 1.213 113 W CA 0.649 57.916 57.345 -0.129 0.000 1.274 113 W CB -0.863 28.613 29.460 0.028 0.000 1.148 113 W HN 0.162 nan 8.180 nan 0.000 0.498 114 F N 0.149 120.034 119.950 -0.109 0.000 2.134 114 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 114 F C 2.468 178.173 175.800 -0.160 0.000 1.097 114 F CA 1.362 59.197 58.000 -0.274 0.000 1.264 114 F CB -1.594 37.300 39.000 -0.176 0.000 1.001 114 F HN -0.283 nan 8.300 nan 0.000 0.479 115 V N 0.065 120.040 119.914 0.100 0.000 2.343 115 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 115 V C 2.688 178.800 176.094 0.030 0.000 1.051 115 V CA 2.034 64.358 62.300 0.040 0.000 1.036 115 V CB -1.480 30.345 31.823 0.004 0.000 0.654 115 V HN 0.446 nan 8.190 nan 0.000 0.451 116 G N -0.025 108.797 108.800 0.037 0.000 2.418 116 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 116 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 116 G C 1.666 176.605 174.900 0.064 0.000 1.158 116 G CA 0.392 45.532 45.100 0.066 0.000 0.771 116 G HN 0.356 nan 8.290 nan 0.000 0.545 117 R N 0.437 120.956 120.500 0.030 0.000 2.092 117 R HA -0.006 4.334 4.340 -0.000 0.000 0.231 117 R C 2.266 178.558 176.300 -0.013 0.000 1.119 117 R CA 1.250 57.349 56.100 -0.003 0.000 0.970 117 R CB -0.659 29.577 30.300 -0.107 0.000 0.864 117 R HN 0.431 nan 8.270 nan 0.000 0.440 118 E N 1.008 121.198 120.200 -0.017 0.000 2.106 118 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 118 E C 1.894 178.505 176.600 0.018 0.000 0.984 118 E CA 1.035 57.425 56.400 -0.017 0.000 0.806 118 E CB 0.077 29.764 29.700 -0.023 0.000 0.750 118 E HN 0.128 nan 8.360 nan 0.000 0.458 119 Q N 0.556 120.385 119.800 0.047 0.000 2.050 119 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 119 Q C 2.067 178.114 176.000 0.078 0.000 0.980 119 Q CA 1.692 57.556 55.803 0.101 0.000 0.840 119 Q CB -0.273 28.529 28.738 0.105 0.000 0.898 119 Q HN 0.541 nan 8.270 nan 0.000 0.424 120 E N 0.463 120.693 120.200 0.050 0.000 2.051 120 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 120 E C 2.078 178.667 176.600 -0.018 0.000 0.991 120 E CA 0.745 57.160 56.400 0.025 0.000 0.799 120 E CB -0.233 29.491 29.700 0.040 0.000 0.748 120 E HN 0.202 nan 8.360 nan 0.000 0.449 121 R N 1.130 121.620 120.500 -0.017 0.000 2.200 121 R HA -0.094 4.245 4.340 -0.000 0.000 0.234 121 R C 1.640 177.905 176.300 -0.058 0.000 1.127 121 R CA 0.990 57.069 56.100 -0.035 0.000 0.989 121 R CB 0.112 30.391 30.300 -0.036 0.000 0.869 121 R HN 0.007 nan 8.270 nan 0.000 0.459 122 R N -1.054 119.404 120.500 -0.069 0.000 2.359 122 R HA 0.146 4.486 4.340 -0.000 0.000 0.231 122 R C 0.414 176.489 176.300 -0.375 0.000 0.913 122 R CA 0.507 56.529 56.100 -0.130 0.000 1.075 122 R CB 0.927 31.225 30.300 -0.003 0.000 1.087 122 R HN 0.373 nan 8.270 nan 0.000 0.515 123 G N 1.599 110.228 108.800 -0.285 0.000 2.182 123 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 123 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 123 G C -0.268 174.370 174.900 -0.438 0.000 1.042 123 G CA -0.005 44.900 45.100 -0.325 0.000 0.775 123 G HN 0.377 nan 8.290 nan 0.000 0.501 124 H N 0.000 119.076 119.070 0.010 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.055 56.048 0.012 0.000 1.023 124 H CB 0.000 29.767 29.762 0.009 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496