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 3d6w_1_B DATA FIRST_RESID 107 DATA SEQUENCE KSVVTLKTTD GWIPVPFSKV XYLEAKDKKT YVNAEELTGT HKYSLQEFEY DATA SEQUENCE LLPKDSFIRC HRSFIVNVNH IKAIYPDTHS TFLLSXDNGE RVPVSQSYAS DATA SEQUENCE YFRKLLGFG 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 107 K HA 0.000 nan 4.320 nan 0.000 0.191 107 K C 0.000 176.494 176.600 -0.177 0.000 0.988 107 K CA 0.000 56.301 56.287 0.024 0.000 0.838 107 K CB 0.000 32.598 32.500 0.163 0.000 1.064 108 S N -0.407 115.037 115.700 -0.426 0.000 2.882 108 S HA 0.175 4.647 4.470 0.003 0.000 0.258 108 S C 0.033 174.064 174.600 -0.949 0.000 1.081 108 S CA 0.578 58.417 58.200 -0.601 0.000 0.886 108 S CB 0.650 63.696 63.200 -0.257 0.000 0.855 108 S HN 0.419 nan 8.310 nan 0.000 0.467 109 V N 0.159 119.711 119.914 -0.604 0.000 3.046 109 V HA 0.928 5.050 4.120 0.003 0.000 0.316 109 V C -0.452 175.619 176.094 -0.038 0.000 1.104 109 V CA -0.759 61.352 62.300 -0.316 0.000 1.006 109 V CB 1.504 33.264 31.823 -0.106 0.000 1.058 109 V HN 0.055 nan 8.190 nan 0.000 0.440 110 V N 1.707 121.737 119.914 0.193 0.000 2.540 110 V HA 0.628 4.750 4.120 0.003 0.000 0.302 110 V C 0.081 176.316 176.094 0.234 0.000 1.035 110 V CA 0.148 62.641 62.300 0.322 0.000 0.873 110 V CB 2.063 34.129 31.823 0.404 0.000 0.992 110 V HN 1.144 nan 8.190 nan 0.000 0.428 111 T N 8.564 123.262 114.554 0.241 0.000 2.747 111 T HA 0.479 4.830 4.350 0.003 0.000 0.301 111 T C -0.377 174.460 174.700 0.228 0.000 0.952 111 T CA -0.197 62.008 62.100 0.174 0.000 0.983 111 T CB 0.375 69.278 68.868 0.059 0.000 0.930 111 T HN 0.392 nan 8.240 nan 0.000 0.494 112 L N 3.571 124.917 121.223 0.206 0.000 2.331 112 L HA 0.377 4.719 4.340 0.003 0.000 0.278 112 L C 0.574 177.549 176.870 0.174 0.000 1.106 112 L CA -0.162 54.779 54.840 0.168 0.000 0.824 112 L CB 0.475 42.593 42.059 0.098 0.000 1.142 112 L HN 0.498 nan 8.230 nan 0.000 0.443 113 K N 1.658 122.137 120.400 0.132 0.000 2.322 113 K HA 0.390 4.712 4.320 0.003 0.000 0.283 113 K C -0.245 176.264 176.600 -0.151 0.000 1.042 113 K CA -0.084 56.178 56.287 -0.042 0.000 0.958 113 K CB 0.626 33.125 32.500 -0.002 0.000 0.984 113 K HN 0.683 nan 8.250 nan 0.000 0.473 114 T N 1.204 115.580 114.554 -0.296 0.000 2.910 114 T HA 0.140 4.492 4.350 0.003 0.000 0.287 114 T C 1.197 175.740 174.700 -0.262 0.000 1.050 114 T CA -0.292 61.681 62.100 -0.212 0.000 1.011 114 T CB 1.447 70.213 68.868 -0.169 0.000 1.195 114 T HN 0.817 nan 8.240 nan 0.000 0.540 115 T N -0.804 113.646 114.554 -0.173 0.000 2.708 115 T HA -0.093 4.258 4.350 0.003 0.000 0.266 115 T C 0.882 175.461 174.700 -0.201 0.000 1.037 115 T CA 1.868 63.872 62.100 -0.159 0.000 1.146 115 T CB -0.475 68.336 68.868 -0.094 0.000 0.865 115 T HN 0.576 nan 8.240 nan 0.000 0.435 116 D N 0.929 121.213 120.400 -0.193 0.000 2.339 116 D HA 0.487 5.129 4.640 0.003 0.000 0.217 116 D C 1.001 177.129 176.300 -0.286 0.000 1.050 116 D CA 0.550 54.435 54.000 -0.191 0.000 0.856 116 D CB 0.512 41.244 40.800 -0.113 0.000 0.922 116 D HN 0.698 nan 8.370 nan 0.000 0.518 117 G N -0.851 107.674 108.800 -0.458 0.000 2.392 117 G HA2 0.207 4.169 3.960 0.003 0.000 0.260 117 G HA3 0.207 4.169 3.960 0.003 0.000 0.260 117 G C -1.831 172.637 174.900 -0.720 0.000 1.226 117 G CA -0.974 43.767 45.100 -0.598 0.000 0.913 117 G HN -0.007 nan 8.290 nan 0.000 0.483 118 W N -0.236 121.049 121.300 -0.026 0.000 2.936 118 W HA 0.735 5.396 4.660 0.002 0.000 0.338 118 W C -0.915 175.595 176.519 -0.016 0.000 1.121 118 W CA -0.700 56.627 57.345 -0.029 0.000 1.209 118 W CB 2.085 31.519 29.460 -0.043 0.000 1.420 118 W HN 0.326 nan 8.180 nan 0.000 0.516 119 I N 3.546 124.233 120.570 0.195 0.000 2.468 119 I HA 0.177 4.349 4.170 0.003 0.000 0.284 119 I C -2.323 173.863 176.117 0.115 0.000 1.038 119 I CA -2.081 59.289 61.300 0.117 0.000 1.083 119 I CB 2.282 40.320 38.000 0.063 0.000 1.223 119 I HN -0.191 nan 8.210 nan 0.000 0.443 120 P HA 0.124 nan 4.420 nan 0.000 0.271 120 P C -0.733 176.605 177.300 0.063 0.000 1.226 120 P CA -0.021 63.122 63.100 0.073 0.000 0.765 120 P CB 0.796 32.521 31.700 0.042 0.000 0.835 121 V N 6.493 126.454 119.914 0.077 0.000 2.540 121 V HA 0.395 4.517 4.120 0.003 0.000 0.302 121 V C -2.131 174.009 176.094 0.077 0.000 1.035 121 V CA -2.317 60.030 62.300 0.078 0.000 0.873 121 V CB 1.974 33.852 31.823 0.093 0.000 0.992 121 V HN 0.464 nan 8.190 nan 0.000 0.428 122 P HA 0.182 nan 4.420 nan 0.000 0.272 122 P C 0.554 177.977 177.300 0.205 0.000 1.223 122 P CA -0.141 62.975 63.100 0.027 0.000 0.784 122 P CB 0.594 32.314 31.700 0.033 0.000 0.923 123 F N 0.858 120.894 119.950 0.144 0.000 2.161 123 F HA -0.187 4.342 4.527 0.003 0.000 0.300 123 F C 2.635 178.638 175.800 0.337 0.000 1.089 123 F CA 1.827 59.974 58.000 0.245 0.000 1.282 123 F CB -2.146 37.007 39.000 0.255 0.000 1.010 123 F HN 0.329 nan 8.300 nan 0.000 0.485 124 S N 0.046 115.991 115.700 0.409 0.000 2.420 124 S HA -0.219 4.253 4.470 0.003 0.000 0.237 124 S C 1.598 176.411 174.600 0.355 0.000 1.023 124 S CA 1.229 59.603 58.200 0.290 0.000 0.991 124 S CB -0.551 62.749 63.200 0.167 0.000 0.792 124 S HN 0.475 nan 8.310 nan 0.000 0.488 125 K N 0.599 121.174 120.400 0.291 0.000 2.374 125 K HA 0.321 4.643 4.320 0.003 0.000 0.196 125 K C 0.160 176.807 176.600 0.078 0.000 1.023 125 K CA -0.070 56.336 56.287 0.199 0.000 1.103 125 K CB 0.508 33.078 32.500 0.118 0.000 0.848 125 K HN 0.276 nan 8.250 nan 0.000 0.528 129 L N 2.030 123.421 121.223 0.279 0.000 2.381 129 L HA 0.682 5.024 4.340 0.003 0.000 0.268 129 L C -0.794 176.178 176.870 0.169 0.000 0.997 129 L CA -0.676 54.205 54.840 0.068 0.000 0.818 129 L CB 2.233 44.188 42.059 -0.174 0.000 1.310 129 L HN 0.762 nan 8.230 nan 0.000 0.416 130 E N 1.373 121.614 120.200 0.068 0.000 2.246 130 E HA 0.733 5.085 4.350 0.003 0.000 0.266 130 E C -1.281 175.281 176.600 -0.064 0.000 0.880 130 E CA -0.855 55.450 56.400 -0.159 0.000 0.762 130 E CB 1.857 31.509 29.700 -0.079 0.000 1.180 130 E HN 0.728 nan 8.360 nan 0.000 0.416 131 A N 4.841 127.564 122.820 -0.162 0.000 2.366 131 A HA 0.447 4.769 4.320 0.003 0.000 0.272 131 A C -0.414 177.154 177.584 -0.028 0.000 1.135 131 A CA -0.040 51.984 52.037 -0.021 0.000 0.804 131 A CB 0.479 19.470 19.000 -0.016 0.000 1.064 131 A HN 0.524 nan 8.150 nan 0.000 0.499 132 K N 2.302 122.764 120.400 0.104 0.000 2.571 132 K HA 0.251 4.572 4.320 0.003 0.000 0.252 132 K C -1.392 175.300 176.600 0.153 0.000 0.956 132 K CA -0.589 55.742 56.287 0.073 0.000 0.822 132 K CB 1.205 33.690 32.500 -0.025 0.000 1.286 132 K HN 0.727 nan 8.250 nan 0.000 0.439 133 D N 3.859 124.313 120.400 0.089 0.000 2.689 133 D HA -0.172 4.469 4.640 0.003 0.000 0.237 133 D C -0.444 175.916 176.300 0.101 0.000 1.148 133 D CA 1.103 55.159 54.000 0.093 0.000 0.656 133 D CB -0.315 40.550 40.800 0.107 0.000 1.050 133 D HN 0.729 nan 8.370 nan 0.000 0.426 134 K N -2.743 117.709 120.400 0.086 0.000 3.339 134 K HA -0.236 4.086 4.320 0.003 0.000 0.299 134 K C 0.286 176.933 176.600 0.078 0.000 1.270 134 K CA 1.158 57.489 56.287 0.074 0.000 0.875 134 K CB -1.344 31.192 32.500 0.059 0.000 1.298 134 K HN 0.527 nan 8.250 nan 0.000 0.485 135 K N -0.174 120.287 120.400 0.102 0.000 2.502 135 K HA 0.358 4.680 4.320 0.003 0.000 0.257 135 K C -1.045 175.599 176.600 0.074 0.000 0.938 135 K CA -0.378 55.938 56.287 0.047 0.000 0.819 135 K CB 1.733 34.231 32.500 -0.003 0.000 1.333 135 K HN -0.068 nan 8.250 nan 0.000 0.434 136 T N 2.622 117.185 114.554 0.015 0.000 2.767 136 T HA 0.359 4.710 4.350 0.003 0.000 0.284 136 T C -1.176 173.458 174.700 -0.110 0.000 0.973 136 T CA -0.248 61.891 62.100 0.065 0.000 0.996 136 T CB 0.144 69.121 68.868 0.181 0.000 0.927 136 T HN 0.246 nan 8.240 nan 0.000 0.456 137 Y N 1.952 122.252 120.300 0.000 0.000 2.342 137 Y HA 0.426 4.977 4.550 0.002 0.000 0.338 137 Y C 0.141 175.988 175.900 -0.089 0.000 0.965 137 Y CA -1.095 56.992 58.100 -0.022 0.000 1.159 137 Y CB 0.783 39.231 38.460 -0.020 0.000 1.157 137 Y HN 0.306 nan 8.280 nan 0.000 0.486 138 V N 4.491 124.400 119.914 -0.010 0.000 2.385 138 V HA 0.173 4.294 4.120 0.003 0.000 0.269 138 V C -0.046 175.982 176.094 -0.111 0.000 1.043 138 V CA -0.811 61.426 62.300 -0.105 0.000 0.906 138 V CB 0.273 32.034 31.823 -0.104 0.000 0.995 138 V HN 0.736 nan 8.190 nan 0.000 0.467 139 N N 4.275 122.815 118.700 -0.267 0.000 2.527 139 N HA 0.545 5.287 4.740 0.003 0.000 0.236 139 N C -0.038 175.290 175.510 -0.304 0.000 0.999 139 N CA -0.055 52.770 53.050 -0.374 0.000 0.935 139 N CB 2.047 39.994 38.487 -0.900 0.000 1.132 139 N HN 0.794 nan 8.380 nan 0.000 0.511 140 A N 1.889 124.610 122.820 -0.164 0.000 2.248 140 A HA 0.311 4.633 4.320 0.003 0.000 0.316 140 A C 1.116 178.630 177.584 -0.118 0.000 1.101 140 A CA -0.435 51.530 52.037 -0.120 0.000 0.875 140 A CB 1.066 20.043 19.000 -0.037 0.000 1.207 140 A HN 0.586 nan 8.150 nan 0.000 0.504 141 E N -0.097 120.043 120.200 -0.099 0.000 2.031 141 E HA -0.200 4.151 4.350 0.003 0.000 0.193 141 E C 1.408 177.988 176.600 -0.033 0.000 0.994 141 E CA 1.934 58.292 56.400 -0.070 0.000 0.800 141 E CB -0.054 29.628 29.700 -0.030 0.000 0.752 141 E HN 0.790 nan 8.360 nan 0.000 0.447 142 E N 0.176 120.365 120.200 -0.017 0.000 2.318 142 E HA 0.087 4.439 4.350 0.003 0.000 0.193 142 E C 0.549 177.143 176.600 -0.010 0.000 0.998 142 E CA 0.246 56.642 56.400 -0.006 0.000 0.859 142 E CB 0.262 29.965 29.700 0.005 0.000 0.812 142 E HN 0.181 nan 8.360 nan 0.000 0.492 143 L N -3.751 117.462 121.223 -0.017 0.000 2.671 143 L HA 0.612 4.954 4.340 0.003 0.000 0.259 143 L C -1.040 175.815 176.870 -0.024 0.000 1.021 143 L CA -1.116 53.716 54.840 -0.013 0.000 0.871 143 L CB 2.322 44.379 42.059 -0.002 0.000 1.472 143 L HN -0.372 nan 8.230 nan 0.000 0.410 144 T N 0.202 114.751 114.554 -0.008 0.000 2.863 144 T HA 0.864 5.216 4.350 0.003 0.000 0.285 144 T C -0.147 174.577 174.700 0.040 0.000 1.009 144 T CA -0.208 61.897 62.100 0.009 0.000 0.989 144 T CB 1.707 70.593 68.868 0.030 0.000 1.004 144 T HN 1.098 nan 8.240 nan 0.000 0.455 145 G N 0.936 109.763 108.800 0.045 0.000 2.682 145 G HA2 0.671 4.633 3.960 0.003 0.000 0.290 145 G HA3 0.671 4.633 3.960 0.003 0.000 0.290 145 G C -0.528 174.350 174.900 -0.036 0.000 1.425 145 G CA -0.708 44.403 45.100 0.017 0.000 0.807 145 G HN 0.827 nan 8.290 nan 0.000 0.482 146 T N -2.107 112.376 114.554 -0.119 0.000 2.927 146 T HA 0.693 5.045 4.350 0.003 0.000 0.281 146 T C -0.511 174.184 174.700 -0.008 0.000 0.998 146 T CA -0.570 61.394 62.100 -0.227 0.000 1.019 146 T CB 1.945 70.592 68.868 -0.369 0.000 1.061 146 T HN 0.684 nan 8.240 nan 0.000 0.518 147 H N 0.117 119.145 119.070 -0.070 0.000 2.930 147 H HA 0.324 4.882 4.556 0.003 0.000 0.371 147 H C 0.523 175.872 175.328 0.035 0.000 1.169 147 H CA -0.750 55.318 56.048 0.033 0.000 1.157 147 H CB 2.453 32.323 29.762 0.180 0.000 1.789 147 H HN 0.909 nan 8.280 nan 0.000 0.547 148 K N 1.981 122.374 120.400 -0.012 0.000 2.366 148 K HA 0.015 4.336 4.320 0.003 0.000 0.198 148 K C -0.257 176.546 176.600 0.337 0.000 1.044 148 K CA 0.523 56.863 56.287 0.088 0.000 0.973 148 K CB 0.163 32.629 32.500 -0.058 0.000 0.767 148 K HN 0.087 nan 8.250 nan 0.000 0.475 149 Y N 3.058 123.599 120.300 0.401 0.000 2.346 149 Y HA 0.093 4.644 4.550 0.003 0.000 0.330 149 Y C 1.048 177.050 175.900 0.170 0.000 1.178 149 Y CA -1.868 56.273 58.100 0.068 0.000 1.331 149 Y CB 0.880 39.020 38.460 -0.534 0.000 1.253 149 Y HN 0.137 nan 8.280 nan 0.000 0.529 150 S N 2.286 118.134 115.700 0.245 0.000 2.608 150 S HA 0.213 4.685 4.470 0.003 0.000 0.261 150 S C 1.233 176.008 174.600 0.290 0.000 1.314 150 S CA -0.720 57.609 58.200 0.215 0.000 0.992 150 S CB 0.540 63.808 63.200 0.114 0.000 0.935 150 S HN 0.670 nan 8.310 nan 0.000 0.564 151 L N 0.571 121.935 121.223 0.234 0.000 2.046 151 L HA -0.172 4.170 4.340 0.003 0.000 0.208 151 L C 3.084 180.076 176.870 0.203 0.000 1.077 151 L CA 1.913 56.890 54.840 0.229 0.000 0.747 151 L CB -0.716 41.425 42.059 0.136 0.000 0.896 151 L HN 0.892 nan 8.230 nan 0.000 0.432 152 Q N 0.521 120.405 119.800 0.139 0.000 2.096 152 Q HA -0.251 4.090 4.340 0.003 0.000 0.204 152 Q C 1.956 178.001 176.000 0.074 0.000 0.982 152 Q CA 1.844 57.708 55.803 0.103 0.000 0.850 152 Q CB 0.053 28.829 28.738 0.064 0.000 0.901 152 Q HN 0.544 nan 8.270 nan 0.000 0.422 153 E N -0.449 119.760 120.200 0.014 0.000 2.077 153 E HA -0.171 4.180 4.350 0.003 0.000 0.193 153 E C 1.750 178.305 176.600 -0.075 0.000 0.989 153 E CA 1.125 57.451 56.400 -0.123 0.000 0.800 153 E CB -0.135 29.358 29.700 -0.345 0.000 0.746 153 E HN 0.343 nan 8.360 nan 0.000 0.452 154 F N 1.701 121.654 119.950 0.006 0.000 2.269 154 F HA -0.119 4.409 4.527 0.002 0.000 0.301 154 F C 2.137 177.901 175.800 -0.059 0.000 1.082 154 F CA 1.082 59.056 58.000 -0.043 0.000 1.360 154 F CB -0.091 38.860 39.000 -0.082 0.000 1.041 154 F HN 0.003 nan 8.300 nan 0.000 0.512 155 E N -1.207 119.110 120.200 0.195 0.000 2.153 155 E HA -0.277 4.074 4.350 0.003 0.000 0.194 155 E C 1.922 178.594 176.600 0.120 0.000 0.988 155 E CA 1.341 57.833 56.400 0.152 0.000 0.811 155 E CB -0.419 29.385 29.700 0.173 0.000 0.746 155 E HN 0.540 nan 8.360 nan 0.000 0.466 156 Y N 1.622 121.926 120.300 0.007 0.000 2.163 156 Y HA -0.183 4.369 4.550 0.003 0.000 0.288 156 Y C 2.081 177.964 175.900 -0.027 0.000 1.136 156 Y CA 1.622 59.711 58.100 -0.019 0.000 1.147 156 Y CB -0.061 38.362 38.460 -0.063 0.000 0.987 156 Y HN 0.059 nan 8.280 nan 0.000 0.509 157 L N -0.975 120.204 121.223 -0.073 0.000 2.477 157 L HA 0.298 4.640 4.340 0.003 0.000 0.220 157 L C -0.196 176.565 176.870 -0.183 0.000 1.106 157 L CA 0.507 55.260 54.840 -0.144 0.000 0.851 157 L CB -0.477 41.589 42.059 0.011 0.000 0.994 157 L HN -0.012 nan 8.230 nan 0.000 0.462 158 L N 1.778 122.857 121.223 -0.240 0.000 2.375 158 L HA 0.432 4.774 4.340 0.003 0.000 0.271 158 L C -1.932 174.832 176.870 -0.177 0.000 1.107 158 L CA -2.008 52.541 54.840 -0.486 0.000 0.806 158 L CB 0.240 41.823 42.059 -0.793 0.000 1.146 158 L HN -0.072 nan 8.230 nan 0.000 0.447 159 P HA 0.023 nan 4.420 nan 0.000 0.262 159 P C -0.157 177.258 177.300 0.192 0.000 1.199 159 P CA 0.102 63.281 63.100 0.131 0.000 0.763 159 P CB 0.478 32.322 31.700 0.240 0.000 0.790 160 K N 2.216 122.678 120.400 0.104 0.000 2.283 160 K HA -0.139 4.182 4.320 0.003 0.000 0.202 160 K C 1.397 178.038 176.600 0.069 0.000 1.048 160 K CA 1.326 57.671 56.287 0.096 0.000 0.948 160 K CB -0.082 32.453 32.500 0.058 0.000 0.742 160 K HN 0.577 nan 8.250 nan 0.000 0.458 161 D N -0.805 119.630 120.400 0.059 0.000 2.348 161 D HA -0.075 4.566 4.640 0.003 0.000 0.216 161 D C 1.420 177.712 176.300 -0.014 0.000 0.970 161 D CA 0.881 54.890 54.000 0.015 0.000 0.889 161 D CB 0.337 41.145 40.800 0.014 0.000 0.912 161 D HN -0.061 nan 8.370 nan 0.000 0.524 162 S N -1.877 113.832 115.700 0.016 0.000 2.727 162 S HA 0.248 4.720 4.470 0.003 0.000 0.249 162 S C -0.261 174.147 174.600 -0.320 0.000 1.079 162 S CA -0.566 57.541 58.200 -0.155 0.000 0.912 162 S CB 0.287 63.400 63.200 -0.146 0.000 0.861 162 S HN 0.076 nan 8.310 nan 0.000 0.484 163 F N 1.356 121.317 119.950 0.019 0.000 2.480 163 F HA 0.684 5.213 4.527 0.003 0.000 0.329 163 F C -0.293 175.554 175.800 0.077 0.000 1.091 163 F CA -0.891 57.135 58.000 0.043 0.000 0.972 163 F CB 1.595 40.596 39.000 0.001 0.000 1.150 163 F HN -0.008 nan 8.300 nan 0.000 0.467 164 I N 2.566 123.311 120.570 0.291 0.000 2.644 164 I HA 0.438 4.610 4.170 0.003 0.000 0.291 164 I C -0.968 175.355 176.117 0.343 0.000 1.180 164 I CA -0.956 60.523 61.300 0.298 0.000 1.040 164 I CB 1.362 39.487 38.000 0.208 0.000 1.255 164 I HN 0.532 nan 8.210 nan 0.000 0.422 165 R N 5.951 126.673 120.500 0.370 0.000 2.370 165 R HA 0.220 4.562 4.340 0.003 0.000 0.309 165 R C 0.443 176.886 176.300 0.238 0.000 1.059 165 R CA 0.349 56.601 56.100 0.253 0.000 0.981 165 R CB 0.306 30.752 30.300 0.243 0.000 0.972 165 R HN 0.766 nan 8.270 nan 0.000 0.437 166 C N 3.098 122.400 119.300 0.004 0.000 3.491 166 C HA 0.504 4.966 4.460 0.003 0.000 0.298 166 C C -0.065 174.760 174.990 -0.275 0.000 1.424 166 C CA -0.665 58.349 59.018 -0.007 0.000 1.772 166 C CB -0.871 26.867 27.740 -0.004 0.000 2.447 166 C HN 0.794 nan 8.230 nan 0.000 0.670 167 H N 1.114 119.720 119.070 -0.774 0.000 3.060 167 H HA 0.260 4.818 4.556 0.003 0.000 0.330 167 H C 0.762 175.808 175.328 -0.469 0.000 1.305 167 H CA 0.109 55.885 56.048 -0.453 0.000 1.209 167 H CB 1.303 31.102 29.762 0.061 0.000 1.913 167 H HN 0.247 nan 8.280 nan 0.000 0.534 168 R N 0.957 121.406 120.500 -0.085 0.000 2.200 168 R HA -0.025 4.317 4.340 0.003 0.000 0.234 168 R C 0.267 176.667 176.300 0.168 0.000 1.127 168 R CA 2.035 58.212 56.100 0.129 0.000 0.989 168 R CB 0.005 30.391 30.300 0.143 0.000 0.869 168 R HN 0.162 nan 8.270 nan 0.000 0.459 169 S N -0.823 115.086 115.700 0.349 0.000 2.539 169 S HA 0.293 4.765 4.470 0.003 0.000 0.221 169 S C -0.735 173.550 174.600 -0.526 0.000 0.987 169 S CA -0.335 57.793 58.200 -0.119 0.000 0.929 169 S CB 0.270 63.290 63.200 -0.300 0.000 0.832 169 S HN 0.165 nan 8.310 nan 0.000 0.492 170 F N 0.671 120.629 119.950 0.013 0.000 2.578 170 F HA 0.582 5.110 4.527 0.003 0.000 0.311 170 F C -0.467 175.344 175.800 0.018 0.000 1.094 170 F CA -1.014 56.978 58.000 -0.012 0.000 0.923 170 F CB 1.320 40.246 39.000 -0.123 0.000 1.230 170 F HN -0.154 nan 8.300 nan 0.000 0.450 171 I N 3.082 123.815 120.570 0.271 0.000 2.433 171 I HA 0.531 4.702 4.170 0.003 0.000 0.292 171 I C -1.061 175.253 176.117 0.329 0.000 1.001 171 I CA -1.095 60.362 61.300 0.262 0.000 1.119 171 I CB 2.041 40.167 38.000 0.210 0.000 1.289 171 I HN 0.328 nan 8.210 nan 0.000 0.438 172 V N 6.282 126.372 119.914 0.294 0.000 2.581 172 V HA 0.428 4.549 4.120 0.003 0.000 0.303 172 V C -0.404 175.784 176.094 0.157 0.000 1.041 172 V CA -0.561 61.889 62.300 0.251 0.000 0.907 172 V CB 2.060 33.973 31.823 0.151 0.000 0.994 172 V HN 0.752 nan 8.190 nan 0.000 0.442 173 N N 4.178 122.905 118.700 0.046 0.000 2.401 173 N HA 0.093 4.835 4.740 0.003 0.000 0.255 173 N C 0.963 176.395 175.510 -0.130 0.000 1.110 173 N CA 0.419 53.280 53.050 -0.315 0.000 0.949 173 N CB 1.603 39.932 38.487 -0.265 0.000 1.110 173 N HN 0.692 nan 8.380 nan 0.000 0.490 174 V N 1.633 121.439 119.914 -0.181 0.000 2.688 174 V HA -0.122 4.000 4.120 0.003 0.000 0.256 174 V C 1.304 177.314 176.094 -0.140 0.000 1.084 174 V CA 1.387 63.622 62.300 -0.109 0.000 1.103 174 V CB -0.420 31.328 31.823 -0.126 0.000 0.688 174 V HN 0.563 nan 8.190 nan 0.000 0.480 175 N N -0.019 118.550 118.700 -0.218 0.000 2.515 175 N HA -0.040 4.701 4.740 0.003 0.000 0.185 175 N C 1.142 176.417 175.510 -0.392 0.000 1.109 175 N CA 1.030 53.906 53.050 -0.290 0.000 0.903 175 N CB -0.202 38.078 38.487 -0.344 0.000 0.969 175 N HN 0.694 nan 8.380 nan 0.000 0.450 176 H N -0.214 118.817 119.070 -0.066 0.000 2.755 176 H HA 0.292 4.850 4.556 0.003 0.000 0.273 176 H C 0.336 175.655 175.328 -0.016 0.000 1.055 176 H CA -0.223 55.812 56.048 -0.023 0.000 1.191 176 H CB 1.265 31.033 29.762 0.010 0.000 1.536 176 H HN 0.068 nan 8.280 nan 0.000 0.529 177 I N 1.967 122.559 120.570 0.037 0.000 2.396 177 I HA -0.031 4.141 4.170 0.003 0.000 0.289 177 I C 1.591 177.684 176.117 -0.041 0.000 1.056 177 I CA 0.210 61.509 61.300 -0.002 0.000 1.365 177 I CB 1.522 39.511 38.000 -0.019 0.000 1.407 177 I HN 0.015 nan 8.210 nan 0.000 0.509 178 K N 5.813 126.190 120.400 -0.038 0.000 2.078 178 K HA 0.286 4.608 4.320 0.003 0.000 0.203 178 K C 0.396 176.929 176.600 -0.112 0.000 1.043 178 K CA 0.788 57.046 56.287 -0.049 0.000 0.960 178 K CB 0.350 32.846 32.500 -0.007 0.000 0.761 178 K HN 0.756 nan 8.250 nan 0.000 0.448 179 A N 0.069 122.784 122.820 -0.176 0.000 2.609 179 A HA 0.606 4.927 4.320 0.003 0.000 0.291 179 A C -1.525 175.757 177.584 -0.503 0.000 1.096 179 A CA -0.873 50.934 52.037 -0.383 0.000 0.684 179 A CB 1.069 19.770 19.000 -0.498 0.000 1.282 179 A HN 0.178 nan 8.150 nan 0.000 0.412 180 I N 1.019 121.210 120.570 -0.632 0.000 2.406 180 I HA 0.489 4.661 4.170 0.003 0.000 0.290 180 I C -1.537 174.255 176.117 -0.541 0.000 0.999 180 I CA -0.390 60.638 61.300 -0.453 0.000 1.124 180 I CB 1.501 39.249 38.000 -0.419 0.000 1.289 180 I HN 0.577 nan 8.210 nan 0.000 0.441 181 Y N 6.519 126.858 120.300 0.065 0.000 2.425 181 Y HA 0.450 5.002 4.550 0.003 0.000 0.344 181 Y C -2.366 173.674 175.900 0.233 0.000 0.969 181 Y CA -3.060 55.103 58.100 0.105 0.000 1.052 181 Y CB 1.659 40.143 38.460 0.040 0.000 1.215 181 Y HN 0.336 nan 8.280 nan 0.000 0.451 182 P HA 0.120 nan 4.420 nan 0.000 0.282 182 P C -0.254 177.106 177.300 0.100 0.000 1.274 182 P CA -0.113 63.127 63.100 0.233 0.000 0.770 182 P CB 1.126 32.938 31.700 0.186 0.000 0.867 183 D N 0.903 121.311 120.400 0.013 0.000 2.433 183 D HA 0.129 4.770 4.640 0.003 0.000 0.211 183 D C -0.076 176.154 176.300 -0.117 0.000 1.114 183 D CA -0.128 53.852 54.000 -0.033 0.000 0.837 183 D CB 0.412 41.199 40.800 -0.022 0.000 0.984 183 D HN 0.195 nan 8.370 nan 0.000 0.505 184 T N -0.875 113.570 114.554 -0.181 0.000 2.733 184 T HA 0.084 4.436 4.350 0.003 0.000 0.312 184 T C 0.786 175.305 174.700 -0.301 0.000 1.590 184 T CA -0.690 61.217 62.100 -0.322 0.000 1.005 184 T CB 1.269 69.870 68.868 -0.447 0.000 1.528 184 T HN 0.093 nan 8.240 nan 0.000 0.496 185 H N 0.355 119.384 119.070 -0.068 0.000 2.325 185 H HA -0.052 4.505 4.556 0.002 0.000 0.293 185 H C 0.916 176.176 175.328 -0.113 0.000 1.106 185 H CA 1.781 57.788 56.048 -0.070 0.000 1.247 185 H CB -0.249 29.488 29.762 -0.042 0.000 1.359 185 H HN 0.244 nan 8.280 nan 0.000 0.488 186 S N 0.189 115.886 115.700 -0.005 0.000 2.624 186 S HA 0.262 4.734 4.470 0.003 0.000 0.246 186 S C -0.285 174.223 174.600 -0.153 0.000 1.072 186 S CA -0.252 57.941 58.200 -0.013 0.000 1.045 186 S CB 0.822 64.105 63.200 0.138 0.000 0.851 186 S HN 0.380 nan 8.310 nan 0.000 0.480 187 T N 0.984 115.333 114.554 -0.342 0.000 2.942 187 T HA 0.601 4.953 4.350 0.003 0.000 0.327 187 T C -1.722 172.663 174.700 -0.524 0.000 1.360 187 T CA -0.381 61.531 62.100 -0.314 0.000 1.055 187 T CB 0.849 69.608 68.868 -0.181 0.000 1.261 187 T HN 0.085 nan 8.240 nan 0.000 0.485 188 F N 1.999 121.945 119.950 -0.008 0.000 2.598 188 F HA 0.786 5.314 4.527 0.003 0.000 0.327 188 F C -0.440 175.315 175.800 -0.074 0.000 1.057 188 F CA -1.211 56.782 58.000 -0.012 0.000 0.957 188 F CB 1.418 40.420 39.000 0.003 0.000 1.278 188 F HN 0.153 nan 8.300 nan 0.000 0.484 189 L N 3.424 124.754 121.223 0.177 0.000 2.409 189 L HA 0.567 4.909 4.340 0.003 0.000 0.272 189 L C -1.675 175.215 176.870 0.033 0.000 0.980 189 L CA -0.566 54.303 54.840 0.049 0.000 0.826 189 L CB 1.767 43.859 42.059 0.055 0.000 1.268 189 L HN 0.559 nan 8.230 nan 0.000 0.407 190 L N 4.070 125.248 121.223 -0.075 0.000 2.287 190 L HA 0.461 4.803 4.340 0.003 0.000 0.287 190 L C 0.554 177.387 176.870 -0.062 0.000 1.022 190 L CA -0.249 54.537 54.840 -0.090 0.000 0.814 190 L CB 1.698 43.675 42.059 -0.136 0.000 1.217 190 L HN 0.598 nan 8.230 nan 0.000 0.420 194 N N 1.576 120.318 118.700 0.071 0.000 2.571 194 N HA 0.069 4.810 4.740 0.003 0.000 0.189 194 N C 1.455 176.991 175.510 0.044 0.000 1.154 194 N CA 2.095 55.176 53.050 0.052 0.000 0.907 194 N CB 0.284 38.799 38.487 0.046 0.000 0.977 194 N HN 0.414 nan 8.380 nan 0.000 0.449 195 G N -0.698 108.128 108.800 0.043 0.000 2.254 195 G HA2 -0.260 3.702 3.960 0.003 0.000 0.225 195 G HA3 -0.260 3.702 3.960 0.003 0.000 0.225 195 G C -0.091 174.824 174.900 0.024 0.000 1.003 195 G CA 0.097 45.216 45.100 0.032 0.000 0.622 195 G HN 0.483 nan 8.290 nan 0.000 0.507 196 E N -0.009 120.211 120.200 0.034 0.000 2.416 196 E HA 0.556 4.908 4.350 0.003 0.000 0.254 196 E C 0.303 176.876 176.600 -0.045 0.000 1.241 196 E CA 0.009 56.416 56.400 0.011 0.000 0.969 196 E CB 0.468 30.209 29.700 0.068 0.000 0.999 196 E HN 0.255 nan 8.360 nan 0.000 0.481 197 R N 0.143 120.574 120.500 -0.116 0.000 2.538 197 R HA 0.370 4.711 4.340 0.003 0.000 0.292 197 R C -1.680 174.418 176.300 -0.337 0.000 1.008 197 R CA -0.382 55.620 56.100 -0.163 0.000 0.896 197 R CB 1.699 31.937 30.300 -0.104 0.000 1.187 197 R HN 0.199 nan 8.270 nan 0.000 0.440 198 V N 5.525 125.186 119.914 -0.421 0.000 2.604 198 V HA 0.587 4.709 4.120 0.003 0.000 0.305 198 V C -2.221 173.533 176.094 -0.568 0.000 1.043 198 V CA -2.028 59.834 62.300 -0.730 0.000 0.888 198 V CB 2.065 33.406 31.823 -0.803 0.000 0.995 198 V HN 0.724 nan 8.190 nan 0.000 0.429 199 P HA 0.379 nan 4.420 nan 0.000 0.281 199 P C -1.059 176.113 177.300 -0.213 0.000 1.249 199 P CA -0.429 62.480 63.100 -0.318 0.000 0.810 199 P CB 1.337 32.926 31.700 -0.185 0.000 1.008 200 V N 1.924 121.776 119.914 -0.103 0.000 2.334 200 V HA 0.262 4.384 4.120 0.003 0.000 0.281 200 V C 0.832 176.975 176.094 0.082 0.000 1.016 200 V CA -0.415 61.849 62.300 -0.059 0.000 0.832 200 V CB 0.842 32.526 31.823 -0.231 0.000 0.999 200 V HN 0.724 nan 8.190 nan 0.000 0.439 201 S N 3.604 119.391 115.700 0.144 0.000 2.614 201 S HA 0.141 4.613 4.470 0.003 0.000 0.265 201 S C 1.129 175.797 174.600 0.114 0.000 1.303 201 S CA -0.000 58.252 58.200 0.087 0.000 1.000 201 S CB 1.153 64.287 63.200 -0.109 0.000 0.935 201 S HN 0.778 nan 8.310 nan 0.000 0.551 202 Q N 1.046 120.880 119.800 0.057 0.000 2.112 202 Q HA -0.197 4.145 4.340 0.003 0.000 0.206 202 Q C 1.795 177.832 176.000 0.063 0.000 0.987 202 Q CA 2.249 58.081 55.803 0.048 0.000 0.858 202 Q CB -0.610 28.150 28.738 0.037 0.000 0.905 202 Q HN 0.959 nan 8.270 nan 0.000 0.420 203 S N -1.196 114.537 115.700 0.054 0.000 2.555 203 S HA -0.062 4.410 4.470 0.003 0.000 0.230 203 S C 0.788 175.315 174.600 -0.121 0.000 0.978 203 S CA 0.488 58.660 58.200 -0.048 0.000 0.934 203 S CB -0.092 63.038 63.200 -0.117 0.000 0.766 203 S HN 0.475 nan 8.310 nan 0.000 0.533 204 Y N 0.331 120.684 120.300 0.089 0.000 2.426 204 Y HA 0.557 5.109 4.550 0.002 0.000 0.249 204 Y C 2.326 178.411 175.900 0.308 0.000 1.103 204 Y CA -0.303 57.916 58.100 0.197 0.000 1.256 204 Y CB -0.211 38.374 38.460 0.208 0.000 1.208 204 Y HN 0.285 nan 8.280 nan 0.000 0.519 205 A N -0.567 122.472 122.820 0.365 0.000 1.978 205 A HA -0.207 4.115 4.320 0.003 0.000 0.220 205 A C 2.374 180.229 177.584 0.452 0.000 1.170 205 A CA 2.205 54.508 52.037 0.443 0.000 0.636 205 A CB -0.729 18.390 19.000 0.198 0.000 0.810 205 A HN 0.331 nan 8.150 nan 0.000 0.448 206 S N -2.135 113.736 115.700 0.285 0.000 2.348 206 S HA -0.133 4.339 4.470 0.003 0.000 0.219 206 S C 1.905 176.625 174.600 0.200 0.000 1.033 206 S CA 1.261 59.576 58.200 0.193 0.000 0.974 206 S CB -0.565 62.708 63.200 0.121 0.000 0.868 206 S HN 0.657 nan 8.310 nan 0.000 0.459 207 Y N 1.236 121.607 120.300 0.118 0.000 2.114 207 Y HA -0.189 4.363 4.550 0.004 0.000 0.282 207 Y C 1.921 177.908 175.900 0.145 0.000 1.165 207 Y CA 2.134 60.304 58.100 0.115 0.000 1.148 207 Y CB -0.859 37.687 38.460 0.143 0.000 0.972 207 Y HN 0.400 nan 8.280 nan 0.000 0.504 208 F N 1.796 121.826 119.950 0.133 0.000 2.069 208 F HA -0.252 4.277 4.527 0.003 0.000 0.298 208 F C 2.741 178.433 175.800 -0.181 0.000 1.113 208 F CA 2.541 60.540 58.000 -0.002 0.000 1.214 208 F CB -0.569 38.534 39.000 0.172 0.000 0.978 208 F HN 0.152 nan 8.300 nan 0.000 0.474 209 R N 0.439 120.824 120.500 -0.192 0.000 2.115 209 R HA -0.076 4.266 4.340 0.003 0.000 0.226 209 R C 1.991 177.961 176.300 -0.550 0.000 1.100 209 R CA 1.285 56.910 56.100 -0.792 0.000 0.980 209 R CB -0.677 29.032 30.300 -0.985 0.000 0.875 209 R HN 0.239 nan 8.270 nan 0.000 0.445 210 K N 0.606 120.830 120.400 -0.294 0.000 2.032 210 K HA -0.120 4.202 4.320 0.003 0.000 0.209 210 K C 2.052 178.501 176.600 -0.252 0.000 1.048 210 K CA 1.379 57.537 56.287 -0.215 0.000 0.927 210 K CB -0.213 32.221 32.500 -0.111 0.000 0.712 210 K HN 0.083 nan 8.250 nan 0.000 0.441 211 L N 0.602 121.618 121.223 -0.344 0.000 2.083 211 L HA -0.144 4.198 4.340 0.003 0.000 0.209 211 L C 2.075 178.764 176.870 -0.301 0.000 1.083 211 L CA 1.411 56.044 54.840 -0.345 0.000 0.752 211 L CB -0.376 41.391 42.059 -0.486 0.000 0.899 211 L HN 0.079 nan 8.230 nan 0.000 0.433 212 L N -0.835 120.162 121.223 -0.377 0.000 2.554 212 L HA 0.206 4.548 4.340 0.003 0.000 0.226 212 L C 1.349 178.178 176.870 -0.068 0.000 1.137 212 L CA 0.794 55.488 54.840 -0.244 0.000 0.863 212 L CB -0.510 41.374 42.059 -0.291 0.000 0.985 212 L HN 0.389 nan 8.230 nan 0.000 0.451 213 G N 0.177 108.897 108.800 -0.132 0.000 2.225 213 G HA2 -0.313 3.649 3.960 0.003 0.000 0.264 213 G HA3 -0.313 3.649 3.960 0.003 0.000 0.264 213 G C 0.111 175.039 174.900 0.048 0.000 1.060 213 G CA 0.363 45.425 45.100 -0.065 0.000 0.833 213 G HN 0.350 nan 8.290 nan 0.000 0.498 214 F N -1.272 118.606 119.950 -0.120 0.000 2.538 214 F HA 0.911 5.439 4.527 0.003 0.000 0.325 214 F C 0.602 176.391 175.800 -0.018 0.000 1.066 214 F CA -0.702 57.254 58.000 -0.074 0.000 0.946 214 F CB 2.100 41.041 39.000 -0.097 0.000 1.199 214 F HN 1.024 nan 8.300 nan 0.000 0.473 215 G N 0.000 108.839 108.800 0.064 0.000 5.446 215 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 215 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 215 G CA 0.000 45.106 45.100 0.010 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925