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 3vgc_1_C DATA FIRST_RESID 151 DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE CKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 151 T HA 0.000 nan 4.350 nan 0.000 0.228 151 T C 0.000 174.700 174.700 -0.000 0.000 1.109 151 T CA 0.000 62.100 62.100 0.001 0.000 1.349 151 T CB 0.000 68.868 68.868 0.000 0.000 0.612 152 P HA 0.455 nan 4.420 nan 0.000 0.275 152 P C -0.129 177.169 177.300 -0.003 0.000 1.228 152 P CA -0.241 62.858 63.100 -0.002 0.000 0.786 152 P CB 0.865 32.563 31.700 -0.003 0.000 0.927 153 D N 0.696 121.094 120.400 -0.004 0.000 2.123 153 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 153 D C 0.617 176.913 176.300 -0.006 0.000 0.976 153 D CA 1.206 55.203 54.000 -0.004 0.000 0.831 153 D CB 0.178 40.975 40.800 -0.004 0.000 0.974 153 D HN 0.418 nan 8.370 nan 0.000 0.469 154 R N 0.264 120.759 120.500 -0.007 0.000 2.428 154 R HA 0.371 4.711 4.340 -0.000 0.000 0.294 154 R C -0.350 175.942 176.300 -0.013 0.000 1.000 154 R CA -0.991 55.103 56.100 -0.010 0.000 0.960 154 R CB 1.327 31.621 30.300 -0.010 0.000 1.076 154 R HN -0.048 nan 8.270 nan 0.000 0.475 155 L N 2.660 123.873 121.223 -0.017 0.000 2.559 155 L HA -0.055 4.284 4.340 -0.000 0.000 0.274 155 L C -0.414 176.441 176.870 -0.025 0.000 1.205 155 L CA 1.048 55.875 54.840 -0.022 0.000 0.907 155 L CB 0.292 42.333 42.059 -0.030 0.000 1.153 155 L HN 0.463 nan 8.230 nan 0.000 0.490 156 Q N 4.679 124.465 119.800 -0.023 0.000 2.241 156 Q HA 0.486 4.826 4.340 -0.000 0.000 0.262 156 Q C -0.977 175.003 176.000 -0.033 0.000 1.014 156 Q CA -0.553 55.236 55.803 -0.023 0.000 0.885 156 Q CB 1.949 30.680 28.738 -0.013 0.000 1.311 156 Q HN 0.772 nan 8.270 nan 0.000 0.461 157 Q N -1.081 118.698 119.800 -0.035 0.000 2.456 157 Q HA 0.887 5.227 4.340 -0.000 0.000 0.284 157 Q C -1.800 174.181 176.000 -0.032 0.000 1.061 157 Q CA -1.190 54.583 55.803 -0.049 0.000 0.799 157 Q CB 2.286 30.980 28.738 -0.075 0.000 1.445 157 Q HN 0.553 nan 8.270 nan 0.000 0.411 158 A N 1.070 123.871 122.820 -0.032 0.000 2.555 158 A HA 0.621 4.941 4.320 -0.000 0.000 0.297 158 A C -1.185 176.389 177.584 -0.017 0.000 1.060 158 A CA -0.656 51.371 52.037 -0.016 0.000 0.710 158 A CB 2.107 21.106 19.000 -0.002 0.000 1.282 158 A HN 0.585 nan 8.150 nan 0.000 0.399 159 S N 1.077 116.774 115.700 -0.004 0.000 2.586 159 S HA 0.819 5.289 4.470 -0.000 0.000 0.274 159 S C -0.225 174.374 174.600 -0.001 0.000 1.281 159 S CA -0.329 57.875 58.200 0.006 0.000 1.035 159 S CB 0.637 63.851 63.200 0.024 0.000 0.962 159 S HN 1.311 nan 8.310 nan 0.000 0.512 160 L N 0.147 121.365 121.223 -0.009 0.000 2.653 160 L HA 0.734 5.074 4.340 -0.000 0.000 0.257 160 L C -3.071 173.783 176.870 -0.028 0.000 0.969 160 L CA -1.903 52.927 54.840 -0.017 0.000 0.869 160 L CB 1.684 43.730 42.059 -0.023 0.000 1.439 160 L HN 0.376 nan 8.230 nan 0.000 0.414 161 P HA 0.448 nan 4.420 nan 0.000 0.286 161 P C -0.930 176.348 177.300 -0.037 0.000 1.261 161 P CA -0.473 62.614 63.100 -0.021 0.000 0.821 161 P CB 1.877 33.574 31.700 -0.006 0.000 1.013 162 L N 2.204 123.404 121.223 -0.038 0.000 2.395 162 L HA 0.398 4.737 4.340 -0.000 0.000 0.269 162 L C 0.683 177.547 176.870 -0.010 0.000 1.133 162 L CA -0.689 54.126 54.840 -0.042 0.000 0.812 162 L CB 0.241 42.275 42.059 -0.042 0.000 1.125 162 L HN 0.248 nan 8.230 nan 0.000 0.452 163 L N 0.708 121.933 121.223 0.003 0.000 2.286 163 L HA 0.515 4.855 4.340 -0.000 0.000 0.265 163 L C 0.218 177.111 176.870 0.038 0.000 1.012 163 L CA -0.724 54.134 54.840 0.030 0.000 0.818 163 L CB 2.112 44.200 42.059 0.047 0.000 1.337 163 L HN 0.675 nan 8.230 nan 0.000 0.438 164 S N -1.499 114.232 115.700 0.052 0.000 2.610 164 S HA 0.213 4.683 4.470 -0.000 0.000 0.273 164 S C 0.475 175.118 174.600 0.071 0.000 1.274 164 S CA -0.706 57.525 58.200 0.051 0.000 1.023 164 S CB 1.187 64.415 63.200 0.047 0.000 0.962 164 S HN 0.661 nan 8.310 nan 0.000 0.523 165 N N 0.698 119.439 118.700 0.067 0.000 2.223 165 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 165 N C 1.258 176.829 175.510 0.101 0.000 1.016 165 N CA 1.411 54.512 53.050 0.086 0.000 0.863 165 N CB -0.227 38.303 38.487 0.073 0.000 0.983 165 N HN 0.659 nan 8.380 nan 0.000 0.429 166 T N 0.720 115.322 114.554 0.080 0.000 2.701 166 T HA -0.131 4.219 4.350 -0.000 0.000 0.263 166 T C 1.662 176.415 174.700 0.087 0.000 1.040 166 T CA 1.124 63.268 62.100 0.074 0.000 1.147 166 T CB -0.377 68.522 68.868 0.051 0.000 0.865 166 T HN 0.275 nan 8.240 nan 0.000 0.426 167 N N 0.456 119.212 118.700 0.094 0.000 2.166 167 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 167 N C 2.005 177.644 175.510 0.214 0.000 1.019 167 N CA 1.063 54.184 53.050 0.117 0.000 0.856 167 N CB -0.849 37.705 38.487 0.113 0.000 0.993 167 N HN 0.401 nan 8.380 nan 0.000 0.426 168 c N 0.549 119.283 118.600 0.222 0.000 2.450 168 c HA 0.147 4.717 4.570 -0.000 0.000 0.279 168 c C 2.208 176.512 174.090 0.356 0.000 1.335 168 c CA 0.496 57.014 56.329 0.315 0.000 1.749 168 c CB -0.971 41.675 42.510 0.227 0.000 1.963 168 c HN 0.404 nan 8.230 nan 0.000 0.501 169 K N 0.376 120.920 120.400 0.240 0.000 2.362 169 K HA -0.088 4.232 4.320 -0.000 0.000 0.200 169 K C 1.969 178.652 176.600 0.139 0.000 1.046 169 K CA 0.989 57.402 56.287 0.210 0.000 0.952 169 K CB -0.052 32.535 32.500 0.145 0.000 0.753 169 K HN 0.587 nan 8.250 nan 0.000 0.466 170 K N -0.421 120.027 120.400 0.080 0.000 2.211 170 K HA -0.127 4.193 4.320 -0.000 0.000 0.203 170 K C 1.445 177.934 176.600 -0.185 0.000 1.050 170 K CA 1.242 57.479 56.287 -0.083 0.000 0.945 170 K CB 0.031 32.418 32.500 -0.189 0.000 0.732 170 K HN 0.201 nan 8.250 nan 0.000 0.451 171 Y N -1.672 118.552 120.300 -0.127 0.000 2.301 171 Y HA -0.027 4.523 4.550 0.000 0.000 0.295 171 Y C 1.468 177.112 175.900 -0.426 0.000 1.126 171 Y CA 0.530 58.405 58.100 -0.375 0.000 1.154 171 Y CB 0.018 38.100 38.460 -0.629 0.000 1.075 171 Y HN 0.060 nan 8.280 nan 0.000 0.534 172 W N -0.114 121.341 121.300 0.259 0.000 3.177 172 W HA 0.430 5.090 4.660 0.000 0.000 0.309 172 W C 1.471 178.093 176.519 0.172 0.000 1.224 172 W CA 0.491 57.971 57.345 0.225 0.000 1.718 172 W CB 0.006 29.628 29.460 0.271 0.000 1.078 172 W HN 0.207 nan 8.180 nan 0.000 0.618 173 G N 1.532 110.509 108.800 0.295 0.000 2.566 173 G HA2 -0.463 3.496 3.960 -0.000 0.000 0.280 173 G HA3 -0.463 3.496 3.960 -0.000 0.000 0.280 173 G C 1.005 176.029 174.900 0.208 0.000 1.225 173 G CA 1.517 46.736 45.100 0.198 0.000 0.966 173 G HN 0.295 nan 8.290 nan 0.000 0.560 174 T N -1.035 113.612 114.554 0.155 0.000 3.163 174 T HA 0.140 4.490 4.350 -0.000 0.000 0.260 174 T C 1.827 176.610 174.700 0.137 0.000 1.156 174 T CA 1.737 63.912 62.100 0.125 0.000 1.072 174 T CB -0.080 68.835 68.868 0.079 0.000 0.937 174 T HN 0.681 nan 8.240 nan 0.000 0.528 175 K N 0.455 120.974 120.400 0.198 0.000 2.283 175 K HA 0.100 4.420 4.320 -0.000 0.000 0.202 175 K C 0.258 177.016 176.600 0.262 0.000 1.048 175 K CA 0.340 56.734 56.287 0.177 0.000 0.948 175 K CB -0.034 32.592 32.500 0.210 0.000 0.742 175 K HN 0.370 nan 8.250 nan 0.000 0.458 176 I N 3.089 123.826 120.570 0.277 0.000 2.347 176 I HA 0.025 4.195 4.170 -0.000 0.000 0.294 176 I C 0.296 176.503 176.117 0.149 0.000 1.090 176 I CA 0.108 61.544 61.300 0.226 0.000 1.314 176 I CB 0.032 38.160 38.000 0.213 0.000 1.423 176 I HN -0.047 nan 8.210 nan 0.000 0.503 177 K N 4.506 124.986 120.400 0.132 0.000 2.132 177 K HA 0.255 4.575 4.320 -0.000 0.000 0.241 177 K C 0.667 177.308 176.600 0.069 0.000 1.000 177 K CA -0.745 55.593 56.287 0.085 0.000 0.911 177 K CB 1.053 33.593 32.500 0.066 0.000 1.093 177 K HN 0.259 nan 8.250 nan 0.000 0.460 178 D N 0.924 121.354 120.400 0.050 0.000 2.178 178 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 178 D C 0.880 177.203 176.300 0.039 0.000 0.980 178 D CA 1.159 55.184 54.000 0.042 0.000 0.842 178 D CB 0.084 40.904 40.800 0.033 0.000 0.948 178 D HN 0.579 nan 8.370 nan 0.000 0.472 179 A N -0.256 122.586 122.820 0.036 0.000 2.412 179 A HA 0.244 4.564 4.320 -0.000 0.000 0.253 179 A C 0.490 178.101 177.584 0.045 0.000 1.334 179 A CA 0.011 52.068 52.037 0.032 0.000 0.929 179 A CB -0.442 18.566 19.000 0.013 0.000 0.983 179 A HN 0.092 nan 8.150 nan 0.000 0.508 180 M N -0.438 119.193 119.600 0.052 0.000 2.591 180 M HA 0.612 5.092 4.480 -0.000 0.000 0.306 180 M C -0.917 175.405 176.300 0.037 0.000 1.190 180 M CA -0.383 54.944 55.300 0.046 0.000 0.889 180 M CB 2.540 35.175 32.600 0.058 0.000 1.728 180 M HN 0.225 nan 8.290 nan 0.000 0.458 181 I N 0.889 121.480 120.570 0.036 0.000 2.619 181 I HA 0.517 4.687 4.170 -0.000 0.000 0.292 181 I C -1.448 174.705 176.117 0.060 0.000 1.100 181 I CA -0.456 60.867 61.300 0.039 0.000 1.043 181 I CB 1.475 39.493 38.000 0.030 0.000 1.239 181 I HN 0.770 nan 8.210 nan 0.000 0.420 182 c N 6.019 124.643 118.600 0.041 0.000 2.365 182 c HA 0.989 5.559 4.570 -0.000 0.000 0.349 182 c C 0.304 174.414 174.090 0.033 0.000 1.191 182 c CA -0.202 56.161 56.329 0.056 0.000 2.114 182 c CB 0.699 43.233 42.510 0.039 0.000 2.367 182 c HN 0.845 nan 8.230 nan 0.000 0.530 183 A N 1.458 124.318 122.820 0.067 0.000 2.594 183 A HA 0.947 5.267 4.320 -0.000 0.000 0.295 183 A C -0.105 177.501 177.584 0.036 0.000 1.071 183 A CA 0.415 52.438 52.037 -0.024 0.000 0.685 183 A CB 0.960 19.814 19.000 -0.243 0.000 1.285 183 A HN 2.469 nan 8.150 nan 0.000 0.405 184 G N -0.120 108.676 108.800 -0.008 0.000 2.443 184 G HA2 0.501 4.461 3.960 -0.000 0.000 0.209 184 G HA3 0.501 4.461 3.960 -0.000 0.000 0.209 184 G C 0.835 175.713 174.900 -0.036 0.000 1.176 184 G CA 1.504 46.604 45.100 -0.001 0.000 1.074 184 G HN 2.660 nan 8.290 nan 0.000 0.577 185 A N -1.925 120.861 122.820 -0.056 0.000 2.826 185 A HA 0.110 4.430 4.320 -0.000 0.000 0.274 185 A C 1.604 179.177 177.584 -0.018 0.000 1.443 185 A CA 2.678 54.667 52.037 -0.080 0.000 0.833 185 A CB -2.137 16.748 19.000 -0.191 0.000 1.023 185 A HN 2.631 nan 8.150 nan 0.000 0.600 186 S N -2.559 113.137 115.700 -0.007 0.000 2.650 186 S HA 0.512 4.981 4.470 -0.000 0.000 0.240 186 S C 1.700 176.305 174.600 0.008 0.000 1.007 186 S CA 1.042 59.245 58.200 0.005 0.000 0.984 186 S CB 0.454 63.656 63.200 0.004 0.000 0.910 186 S HN 2.457 nan 8.310 nan 0.000 0.509 187 G N 0.578 109.383 108.800 0.009 0.000 2.201 187 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.212 187 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.212 187 G C 0.031 174.938 174.900 0.011 0.000 0.994 187 G CA -0.008 45.098 45.100 0.011 0.000 0.644 187 G HN 1.566 nan 8.290 nan 0.000 0.508 188 V N -2.439 117.482 119.914 0.012 0.000 3.074 188 V HA 0.982 5.102 4.120 -0.000 0.000 0.314 188 V C -0.195 175.913 176.094 0.024 0.000 1.117 188 V CA -0.211 62.099 62.300 0.016 0.000 1.014 188 V CB 1.948 33.781 31.823 0.016 0.000 1.057 188 V HN 1.407 nan 8.190 nan 0.000 0.438 189 S N 0.799 116.517 115.700 0.029 0.000 2.543 189 S HA 0.601 5.071 4.470 -0.000 0.000 0.273 189 S C -0.466 174.156 174.600 0.037 0.000 1.152 189 S CA -0.326 57.895 58.200 0.036 0.000 0.910 189 S CB 1.902 65.119 63.200 0.029 0.000 1.105 189 S HN 1.190 nan 8.310 nan 0.000 0.465 190 S N 2.033 117.760 115.700 0.045 0.000 2.600 190 S HA 0.637 5.107 4.470 -0.000 0.000 0.265 190 S C -0.009 174.588 174.600 -0.005 0.000 1.325 190 S CA -0.328 57.887 58.200 0.026 0.000 1.002 190 S CB 0.996 64.201 63.200 0.010 0.000 0.921 190 S HN 0.869 nan 8.310 nan 0.000 0.554 191 c N 1.097 119.692 118.600 -0.007 0.000 3.292 191 c HA 0.585 5.155 4.570 -0.000 0.000 0.369 191 c C -1.034 173.051 174.090 -0.007 0.000 1.664 191 c CA -0.864 55.463 56.329 -0.003 0.000 1.204 191 c CB 0.589 43.103 42.510 0.008 0.000 1.978 191 c HN 0.843 nan 8.230 nan 0.000 0.435 192 M N 1.961 121.561 119.600 0.000 0.000 2.251 192 M HA 0.387 4.867 4.480 -0.000 0.000 0.343 192 M C 1.273 177.572 176.300 -0.001 0.000 1.245 192 M CA 2.188 57.487 55.300 -0.001 0.000 1.061 192 M CB 0.014 32.616 32.600 0.004 0.000 1.723 192 M HN 1.142 nan 8.290 nan 0.000 0.449 193 G N 1.414 110.212 108.800 -0.003 0.000 2.234 193 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.235 193 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.235 193 G C 0.772 175.671 174.900 -0.002 0.000 0.997 193 G CA 0.162 45.261 45.100 -0.002 0.000 0.623 193 G HN 0.666 nan 8.290 nan 0.000 0.514 194 D N 0.920 121.318 120.400 -0.004 0.000 2.333 194 D HA 0.176 4.816 4.640 -0.000 0.000 0.208 194 D C 1.396 177.695 176.300 -0.003 0.000 0.984 194 D CA 0.717 54.716 54.000 -0.001 0.000 0.873 194 D CB 0.066 40.868 40.800 0.002 0.000 0.935 194 D HN 0.347 nan 8.370 nan 0.000 0.521 195 S N -0.529 115.162 115.700 -0.014 0.000 2.599 195 S HA 0.220 4.690 4.470 -0.000 0.000 0.303 195 S C 1.543 176.144 174.600 0.002 0.000 1.267 195 S CA 0.970 59.160 58.200 -0.017 0.000 1.055 195 S CB 0.749 63.940 63.200 -0.015 0.000 0.790 195 S HN 0.497 nan 8.310 nan 0.000 0.500 196 G N 2.324 111.130 108.800 0.010 0.000 2.253 196 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.251 196 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.251 196 G C 0.487 175.410 174.900 0.038 0.000 0.998 196 G CA 0.121 45.237 45.100 0.026 0.000 0.621 196 G HN 1.147 nan 8.290 nan 0.000 0.524 197 G N 0.962 109.784 108.800 0.037 0.000 2.651 197 G HA2 0.564 4.524 3.960 -0.000 0.000 0.260 197 G HA3 0.564 4.524 3.960 -0.000 0.000 0.260 197 G C -1.734 173.205 174.900 0.065 0.000 1.216 197 G CA -0.027 45.097 45.100 0.040 0.000 0.913 197 G HN 0.434 nan 8.290 nan 0.000 0.535 198 P HA 0.355 nan 4.420 nan 0.000 0.284 198 P C -1.195 176.125 177.300 0.034 0.000 1.258 198 P CA -0.592 62.533 63.100 0.043 0.000 0.824 198 P CB 2.032 33.736 31.700 0.007 0.000 1.038 199 L N 3.826 125.052 121.223 0.005 0.000 2.377 199 L HA 0.386 4.726 4.340 -0.000 0.000 0.270 199 L C -0.813 176.034 176.870 -0.038 0.000 0.991 199 L CA -0.839 53.936 54.840 -0.107 0.000 0.851 199 L CB 1.048 42.895 42.059 -0.353 0.000 1.218 199 L HN 0.197 nan 8.230 nan 0.000 0.420 200 V N 1.473 121.393 119.914 0.010 0.000 2.581 200 V HA 0.799 4.919 4.120 -0.000 0.000 0.303 200 V C -0.272 175.994 176.094 0.286 0.000 1.041 200 V CA -0.592 61.797 62.300 0.148 0.000 0.907 200 V CB 1.264 33.201 31.823 0.190 0.000 0.994 200 V HN 0.813 nan 8.190 nan 0.000 0.442 201 C N 3.386 122.848 119.300 0.271 0.000 2.563 201 C HA 0.606 5.066 4.460 -0.000 0.000 0.314 201 C C 0.014 175.002 174.990 -0.004 0.000 1.199 201 C CA -0.884 58.234 59.018 0.167 0.000 1.564 201 C CB 1.338 29.101 27.740 0.039 0.000 2.173 201 C HN 1.063 nan 8.230 nan 0.000 0.485 202 K N 1.930 122.114 120.400 -0.361 0.000 2.297 202 K HA 0.410 4.730 4.320 -0.000 0.000 0.286 202 K C -0.574 175.830 176.600 -0.327 0.000 1.053 202 K CA 0.010 55.891 56.287 -0.678 0.000 0.940 202 K CB 0.387 32.212 32.500 -1.125 0.000 1.019 202 K HN 0.561 nan 8.250 nan 0.000 0.475 203 K N 3.719 123.973 120.400 -0.244 0.000 2.545 203 K HA 0.232 4.552 4.320 -0.000 0.000 0.252 203 K C -1.020 175.499 176.600 -0.135 0.000 0.948 203 K CA -0.351 55.848 56.287 -0.146 0.000 0.827 203 K CB 0.688 33.137 32.500 -0.085 0.000 1.128 203 K HN 0.682 nan 8.250 nan 0.000 0.429 204 N N 3.261 121.889 118.700 -0.120 0.000 2.725 204 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 204 N C 0.468 175.910 175.510 -0.114 0.000 1.103 204 N CA 1.627 54.619 53.050 -0.097 0.000 0.707 204 N CB -1.150 37.297 38.487 -0.066 0.000 1.043 204 N HN 1.072 nan 8.380 nan 0.000 0.553 205 G N -2.331 106.367 108.800 -0.170 0.000 2.217 205 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.246 205 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.246 205 G C 0.095 174.861 174.900 -0.224 0.000 0.990 205 G CA 0.701 45.691 45.100 -0.183 0.000 0.627 205 G HN 1.215 nan 8.290 nan 0.000 0.522 206 A N -0.674 122.015 122.820 -0.218 0.000 2.355 206 A HA 0.691 5.011 4.320 -0.000 0.000 0.324 206 A C -0.508 176.941 177.584 -0.226 0.000 1.117 206 A CA -0.680 51.258 52.037 -0.164 0.000 0.785 206 A CB 0.804 19.778 19.000 -0.044 0.000 1.254 206 A HN 0.622 nan 8.150 nan 0.000 0.453 207 W N 1.294 122.589 121.300 -0.008 0.000 2.356 207 W HA 0.457 5.117 4.660 -0.000 0.000 0.311 207 W C 0.905 177.419 176.519 -0.009 0.000 1.328 207 W CA 0.637 57.976 57.345 -0.011 0.000 1.251 207 W CB 1.364 30.818 29.460 -0.010 0.000 1.280 207 W HN 0.727 nan 8.180 nan 0.000 0.524 208 T N 3.288 117.960 114.554 0.197 0.000 2.863 208 T HA 0.429 4.779 4.350 -0.000 0.000 0.285 208 T C -1.045 173.726 174.700 0.118 0.000 1.009 208 T CA -1.072 61.100 62.100 0.120 0.000 0.989 208 T CB 1.043 69.942 68.868 0.051 0.000 1.004 208 T HN 0.246 nan 8.240 nan 0.000 0.455 209 L N 5.688 126.965 121.223 0.090 0.000 2.485 209 L HA 0.320 4.660 4.340 -0.000 0.000 0.279 209 L C 0.806 177.709 176.870 0.054 0.000 1.124 209 L CA 0.465 55.348 54.840 0.071 0.000 0.888 209 L CB 0.122 42.220 42.059 0.066 0.000 1.217 209 L HN 0.742 nan 8.230 nan 0.000 0.464 210 V N 4.085 124.022 119.914 0.038 0.000 2.949 210 V HA 0.419 4.539 4.120 -0.000 0.000 0.245 210 V C 1.060 177.164 176.094 0.017 0.000 1.086 210 V CA 0.846 63.157 62.300 0.018 0.000 1.097 210 V CB 0.029 31.848 31.823 -0.007 0.000 0.762 210 V HN 0.839 nan 8.190 nan 0.000 0.470 211 G N -0.718 108.092 108.800 0.016 0.000 2.690 211 G HA2 0.703 4.663 3.960 -0.000 0.000 0.291 211 G HA3 0.703 4.663 3.960 -0.000 0.000 0.291 211 G C -1.678 173.304 174.900 0.137 0.000 1.403 211 G CA -0.564 44.580 45.100 0.074 0.000 0.864 211 G HN 0.028 nan 8.290 nan 0.000 0.480 212 I N 0.780 121.464 120.570 0.190 0.000 2.436 212 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 212 I C 0.112 176.332 176.117 0.172 0.000 1.010 212 I CA -1.064 60.331 61.300 0.157 0.000 1.098 212 I CB 2.289 40.345 38.000 0.094 0.000 1.266 212 I HN 0.144 nan 8.210 nan 0.000 0.434 213 V N 5.295 125.297 119.914 0.146 0.000 2.509 213 V HA -0.059 4.061 4.120 -0.000 0.000 0.297 213 V C 0.869 176.870 176.094 -0.155 0.000 1.014 213 V CA 0.816 63.061 62.300 -0.092 0.000 1.127 213 V CB 0.626 32.429 31.823 -0.032 0.000 0.925 213 V HN 0.983 nan 8.190 nan 0.000 0.480 214 S N 5.144 120.655 115.700 -0.314 0.000 3.249 214 S HA 0.345 4.815 4.470 -0.000 0.000 0.237 214 S C -0.048 174.538 174.600 -0.023 0.000 1.007 214 S CA 0.037 58.165 58.200 -0.120 0.000 0.811 214 S CB 0.572 63.745 63.200 -0.045 0.000 0.832 214 S HN 0.887 nan 8.310 nan 0.000 0.573 215 W N -0.300 120.794 121.300 -0.343 0.000 3.005 215 W HA 0.612 5.271 4.660 -0.000 0.000 0.343 215 W C -0.310 175.981 176.519 -0.379 0.000 1.243 215 W CA -0.447 56.708 57.345 -0.316 0.000 1.186 215 W CB 0.245 29.527 29.460 -0.297 0.000 1.453 215 W HN 0.565 nan 8.180 nan 0.000 0.575 216 G N 0.288 109.079 108.800 -0.015 0.000 2.393 216 G HA2 0.319 4.279 3.960 -0.000 0.000 0.264 216 G HA3 0.319 4.279 3.960 -0.000 0.000 0.264 216 G C -1.163 173.842 174.900 0.175 0.000 1.221 216 G CA -0.207 44.797 45.100 -0.160 0.000 0.912 216 G HN 0.842 nan 8.290 nan 0.000 0.483 217 S N 0.107 116.017 115.700 0.349 0.000 2.575 217 S HA 0.273 4.743 4.470 -0.000 0.000 0.295 217 S C 1.977 176.701 174.600 0.208 0.000 1.267 217 S CA 0.895 59.326 58.200 0.385 0.000 1.074 217 S CB 0.562 63.923 63.200 0.269 0.000 0.829 217 S HN 1.826 nan 8.310 nan 0.000 0.497 218 S N 3.373 119.190 115.700 0.196 0.000 2.442 218 S HA -0.103 4.367 4.470 -0.000 0.000 0.236 218 S C 1.517 176.168 174.600 0.085 0.000 1.007 218 S CA 1.500 59.769 58.200 0.116 0.000 0.965 218 S CB -0.540 62.721 63.200 0.102 0.000 0.773 218 S HN 0.781 nan 8.310 nan 0.000 0.504 219 T N -0.332 114.277 114.554 0.091 0.000 3.092 219 T HA 0.218 4.568 4.350 -0.000 0.000 0.258 219 T C 0.386 175.120 174.700 0.057 0.000 1.031 219 T CA 0.335 62.473 62.100 0.064 0.000 0.925 219 T CB -1.291 67.611 68.868 0.057 0.000 1.036 219 T HN 0.603 nan 8.240 nan 0.000 0.544 220 c N 2.560 121.201 118.600 0.069 0.000 4.235 220 c HA -0.136 4.434 4.570 -0.000 0.000 0.301 220 c C 0.876 174.995 174.090 0.048 0.000 1.409 220 c CA 0.318 56.679 56.329 0.054 0.000 2.024 220 c CB -3.409 39.122 42.510 0.034 0.000 1.286 220 c HN 0.731 nan 8.230 nan 0.000 0.746 221 S N 0.950 116.685 115.700 0.059 0.000 2.515 221 S HA 0.287 4.757 4.470 -0.000 0.000 0.285 221 S C 1.479 176.097 174.600 0.030 0.000 1.265 221 S CA 0.659 58.884 58.200 0.042 0.000 1.079 221 S CB 0.729 63.954 63.200 0.042 0.000 0.877 221 S HN 0.978 nan 8.310 nan 0.000 0.493 222 T N 2.188 116.754 114.554 0.021 0.000 3.163 222 T HA 0.064 4.414 4.350 -0.000 0.000 0.260 222 T C 1.059 175.762 174.700 0.005 0.000 1.156 222 T CA 0.658 62.767 62.100 0.014 0.000 1.072 222 T CB -0.128 68.749 68.868 0.015 0.000 0.937 222 T HN 0.439 nan 8.240 nan 0.000 0.528 223 S N 0.454 116.156 115.700 0.004 0.000 2.559 223 S HA 0.236 4.706 4.470 -0.000 0.000 0.226 223 S C 0.260 174.839 174.600 -0.034 0.000 1.000 223 S CA -0.495 57.709 58.200 0.006 0.000 0.948 223 S CB 0.567 63.787 63.200 0.033 0.000 0.870 223 S HN 0.554 nan 8.310 nan 0.000 0.497 224 T N 3.983 118.484 114.554 -0.088 0.000 2.885 224 T HA 0.477 4.827 4.350 -0.000 0.000 0.285 224 T C -2.941 171.620 174.700 -0.231 0.000 1.019 224 T CA -1.731 60.225 62.100 -0.240 0.000 1.010 224 T CB 1.715 70.520 68.868 -0.104 0.000 1.022 224 T HN -0.126 nan 8.240 nan 0.000 0.466 225 P HA 0.344 nan 4.420 nan 0.000 0.275 225 P C 0.027 177.376 177.300 0.083 0.000 1.227 225 P CA -0.222 62.789 63.100 -0.147 0.000 0.781 225 P CB 0.466 32.033 31.700 -0.221 0.000 0.906 226 G N 1.455 110.269 108.800 0.022 0.000 2.448 226 G HA2 0.494 4.454 3.960 -0.000 0.000 0.285 226 G HA3 0.494 4.454 3.960 -0.000 0.000 0.285 226 G C -0.950 173.760 174.900 -0.315 0.000 1.176 226 G CA -0.423 44.594 45.100 -0.138 0.000 0.852 226 G HN 0.346 nan 8.290 nan 0.000 0.530 227 V N 1.142 120.552 119.914 -0.840 0.000 2.495 227 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 227 V C -1.089 174.465 176.094 -0.901 0.000 1.031 227 V CA -0.707 61.029 62.300 -0.940 0.000 0.871 227 V CB 0.903 31.571 31.823 -1.924 0.000 0.988 227 V HN 0.624 nan 8.190 nan 0.000 0.432 228 Y N 1.512 121.627 120.300 -0.307 0.000 2.499 228 Y HA 0.741 5.291 4.550 -0.000 0.000 0.347 228 Y C 0.478 176.323 175.900 -0.091 0.000 0.987 228 Y CA -0.965 57.042 58.100 -0.155 0.000 1.044 228 Y CB 1.831 40.230 38.460 -0.102 0.000 1.245 228 Y HN 0.735 nan 8.280 nan 0.000 0.461 229 A N 2.670 125.543 122.820 0.088 0.000 2.450 229 A HA 0.332 4.652 4.320 -0.000 0.000 0.255 229 A C 0.243 177.877 177.584 0.083 0.000 1.096 229 A CA -0.551 51.528 52.037 0.069 0.000 0.778 229 A CB 0.026 19.058 19.000 0.052 0.000 1.031 229 A HN 0.808 nan 8.150 nan 0.000 0.494 230 R N 3.477 124.014 120.500 0.063 0.000 2.291 230 R HA 0.256 4.596 4.340 -0.000 0.000 0.333 230 R C 0.360 176.694 176.300 0.056 0.000 1.082 230 R CA -0.311 55.822 56.100 0.055 0.000 0.948 230 R CB 0.184 30.510 30.300 0.044 0.000 1.009 230 R HN 0.558 nan 8.270 nan 0.000 0.460 231 V N 3.394 123.345 119.914 0.062 0.000 2.469 231 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 231 V C 2.231 178.366 176.094 0.068 0.000 1.064 231 V CA 2.114 64.458 62.300 0.072 0.000 1.066 231 V CB -0.418 31.448 31.823 0.072 0.000 0.667 231 V HN 0.821 nan 8.190 nan 0.000 0.461 232 T N -0.206 114.380 114.554 0.052 0.000 2.881 232 T HA -0.128 4.222 4.350 -0.000 0.000 0.270 232 T C 1.698 176.429 174.700 0.052 0.000 1.068 232 T CA 1.518 63.646 62.100 0.047 0.000 1.131 232 T CB -0.172 68.716 68.868 0.034 0.000 0.871 232 T HN 0.581 nan 8.240 nan 0.000 0.479 233 A N -0.327 122.525 122.820 0.052 0.000 2.238 233 A HA 0.398 4.718 4.320 -0.000 0.000 0.210 233 A C 1.732 179.356 177.584 0.066 0.000 1.179 233 A CA 0.346 52.413 52.037 0.050 0.000 0.827 233 A CB -0.014 19.008 19.000 0.037 0.000 0.856 233 A HN 0.544 nan 8.150 nan 0.000 0.488 234 L N -1.989 119.289 121.223 0.092 0.000 2.878 234 L HA 0.163 4.503 4.340 -0.000 0.000 0.253 234 L C 1.925 178.931 176.870 0.227 0.000 1.135 234 L CA 0.076 55.007 54.840 0.152 0.000 0.943 234 L CB 0.289 42.425 42.059 0.128 0.000 1.307 234 L HN 0.138 nan 8.230 nan 0.000 0.545 235 V N 1.209 121.212 119.914 0.149 0.000 2.469 235 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 235 V C 2.154 178.314 176.094 0.110 0.000 1.064 235 V CA 2.129 64.502 62.300 0.121 0.000 1.066 235 V CB -0.217 31.651 31.823 0.076 0.000 0.667 235 V HN 0.531 nan 8.190 nan 0.000 0.461 236 N N -0.885 117.886 118.700 0.119 0.000 2.188 236 N HA -0.196 4.544 4.740 -0.000 0.000 0.184 236 N C 1.342 176.930 175.510 0.130 0.000 1.018 236 N CA 1.857 54.966 53.050 0.099 0.000 0.858 236 N CB -0.526 38.015 38.487 0.089 0.000 0.989 236 N HN 0.834 nan 8.380 nan 0.000 0.426 237 W N 1.756 123.063 121.300 0.011 0.000 2.381 237 W HA -0.062 4.598 4.660 0.000 0.000 0.301 237 W C 1.804 178.329 176.519 0.010 0.000 1.205 237 W CA 0.743 58.094 57.345 0.010 0.000 1.285 237 W CB -0.384 29.083 29.460 0.011 0.000 1.133 237 W HN -0.239 nan 8.180 nan 0.000 0.521 238 V N 1.121 121.014 119.914 -0.034 0.000 2.287 238 V HA -0.374 3.746 4.120 -0.000 0.000 0.248 238 V C 2.401 178.335 176.094 -0.265 0.000 1.053 238 V CA 2.426 64.565 62.300 -0.268 0.000 1.027 238 V CB -1.233 30.584 31.823 -0.010 0.000 0.646 238 V HN 0.167 nan 8.190 nan 0.000 0.447 239 Q N -0.451 119.272 119.800 -0.127 0.000 2.061 239 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 239 Q C 2.378 178.297 176.000 -0.135 0.000 0.984 239 Q CA 1.725 57.468 55.803 -0.100 0.000 0.846 239 Q CB -0.393 28.320 28.738 -0.040 0.000 0.902 239 Q HN 0.618 nan 8.270 nan 0.000 0.421 240 Q N -0.799 118.908 119.800 -0.155 0.000 2.050 240 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 240 Q C 2.122 177.987 176.000 -0.225 0.000 0.980 240 Q CA 1.895 57.609 55.803 -0.148 0.000 0.840 240 Q CB -0.633 28.044 28.738 -0.102 0.000 0.898 240 Q HN 0.418 nan 8.270 nan 0.000 0.424 241 T N 1.914 116.216 114.554 -0.420 0.000 2.720 241 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 241 T C 1.951 176.490 174.700 -0.267 0.000 1.037 241 T CA 0.914 62.753 62.100 -0.436 0.000 1.144 241 T CB -0.199 68.182 68.868 -0.812 0.000 0.864 241 T HN 0.020 nan 8.240 nan 0.000 0.444 242 L N 1.039 122.117 121.223 -0.241 0.000 2.093 242 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 242 L C 2.761 179.568 176.870 -0.105 0.000 1.085 242 L CA 1.434 56.184 54.840 -0.149 0.000 0.755 242 L CB -1.182 40.803 42.059 -0.123 0.000 0.904 242 L HN 0.250 nan 8.230 nan 0.000 0.435 243 A N -0.993 121.766 122.820 -0.102 0.000 1.930 243 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 243 A C 2.380 179.927 177.584 -0.062 0.000 1.175 243 A CA 1.557 53.552 52.037 -0.070 0.000 0.627 243 A CB -0.720 18.244 19.000 -0.060 0.000 0.815 243 A HN 0.366 nan 8.150 nan 0.000 0.443 244 A N -0.872 121.903 122.820 -0.074 0.000 2.072 244 A HA 0.128 4.448 4.320 -0.000 0.000 0.216 244 A C 1.020 178.574 177.584 -0.050 0.000 1.156 244 A CA 0.365 52.368 52.037 -0.056 0.000 0.701 244 A CB -0.131 18.836 19.000 -0.055 0.000 0.816 244 A HN 0.573 nan 8.150 nan 0.000 0.458 245 N N 0.000 118.662 118.700 -0.063 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 245 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667