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 6cha_1_C DATA FIRST_RESID 149 DATA SEQUENCE ANTPDRLQQA SLPLLSNTNc KKYWGTKIKD AMIcAGASGV SScMGDSGGP DATA SEQUENCE LVCKKNGAWT LVGIVSWGSS TcSTSTPGVY ARVTALVNWV QQTLAAN 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 149 A HA 0.000 nan 4.320 nan 0.000 0.244 149 A C 0.000 177.586 177.584 0.004 0.000 1.274 149 A CA 0.000 52.039 52.037 0.003 0.000 0.836 149 A CB 0.000 19.002 19.000 0.003 0.000 0.831 150 N N 1.137 119.839 118.700 0.004 0.000 2.320 150 N HA 0.179 4.920 4.740 0.001 0.000 0.237 150 N C -0.088 175.425 175.510 0.004 0.000 1.129 150 N CA 0.847 53.900 53.050 0.005 0.000 0.854 150 N CB 0.709 39.200 38.487 0.007 0.000 1.083 150 N HN 0.863 nan 8.380 nan 0.000 0.504 151 T N -1.074 113.482 114.554 0.003 0.000 2.867 151 T HA 0.610 4.961 4.350 0.001 0.000 0.282 151 T C -2.605 172.095 174.700 0.000 0.000 1.000 151 T CA -1.532 60.569 62.100 0.002 0.000 1.042 151 T CB 1.995 70.864 68.868 0.002 0.000 0.973 151 T HN -0.106 nan 8.240 nan 0.000 0.465 152 P HA 0.479 nan 4.420 nan 0.000 0.290 152 P C -0.266 177.032 177.300 -0.003 0.000 1.276 152 P CA -0.478 62.621 63.100 -0.002 0.000 0.808 152 P CB 1.210 32.908 31.700 -0.004 0.000 0.966 153 D N 0.765 121.163 120.400 -0.004 0.000 2.249 153 D HA 0.015 4.656 4.640 0.001 0.000 0.205 153 D C 0.439 176.735 176.300 -0.006 0.000 0.962 153 D CA 0.886 54.883 54.000 -0.004 0.000 0.860 153 D CB 0.261 41.059 40.800 -0.003 0.000 0.955 153 D HN 0.272 nan 8.370 nan 0.000 0.505 154 R N 0.853 121.348 120.500 -0.008 0.000 2.265 154 R HA 0.289 4.630 4.340 0.001 0.000 0.319 154 R C -0.427 175.865 176.300 -0.014 0.000 1.006 154 R CA -0.984 55.109 56.100 -0.011 0.000 0.880 154 R CB 1.601 31.895 30.300 -0.010 0.000 1.077 154 R HN 0.017 nan 8.270 nan 0.000 0.454 155 L N 3.386 124.598 121.223 -0.018 0.000 2.578 155 L HA -0.102 4.239 4.340 0.001 0.000 0.279 155 L C -0.139 176.716 176.870 -0.026 0.000 1.227 155 L CA 1.177 56.003 54.840 -0.024 0.000 0.900 155 L CB 0.347 42.387 42.059 -0.032 0.000 1.144 155 L HN 0.449 nan 8.230 nan 0.000 0.496 156 Q N 4.597 124.382 119.800 -0.026 0.000 2.297 156 Q HA 0.511 4.852 4.340 0.001 0.000 0.269 156 Q C -1.063 174.915 176.000 -0.038 0.000 1.051 156 Q CA -0.618 55.169 55.803 -0.026 0.000 0.869 156 Q CB 2.111 30.839 28.738 -0.016 0.000 1.346 156 Q HN 0.752 nan 8.270 nan 0.000 0.457 157 Q N -1.112 118.665 119.800 -0.039 0.000 2.565 157 Q HA 0.889 5.230 4.340 0.001 0.000 0.294 157 Q C -1.811 174.167 176.000 -0.037 0.000 1.005 157 Q CA -1.167 54.602 55.803 -0.055 0.000 0.771 157 Q CB 2.265 30.954 28.738 -0.082 0.000 1.486 157 Q HN 0.572 nan 8.270 nan 0.000 0.422 158 A N 0.798 123.594 122.820 -0.041 0.000 2.573 158 A HA 0.571 4.891 4.320 0.001 0.000 0.299 158 A C -1.333 176.234 177.584 -0.027 0.000 1.060 158 A CA -0.628 51.394 52.037 -0.024 0.000 0.736 158 A CB 1.792 20.788 19.000 -0.007 0.000 1.280 158 A HN 0.578 nan 8.150 nan 0.000 0.401 159 S N 0.988 116.681 115.700 -0.011 0.000 2.554 159 S HA 0.793 5.264 4.470 0.001 0.000 0.278 159 S C -0.210 174.387 174.600 -0.004 0.000 1.242 159 S CA -0.301 57.900 58.200 0.001 0.000 1.051 159 S CB 0.645 63.855 63.200 0.018 0.000 0.986 159 S HN 1.469 nan 8.310 nan 0.000 0.502 160 L N 0.200 121.416 121.223 -0.012 0.000 2.556 160 L HA 0.779 5.120 4.340 0.001 0.000 0.257 160 L C -3.163 173.689 176.870 -0.029 0.000 0.955 160 L CA -2.037 52.791 54.840 -0.020 0.000 0.850 160 L CB 1.342 43.383 42.059 -0.030 0.000 1.398 160 L HN 0.318 nan 8.230 nan 0.000 0.412 161 P HA 0.493 nan 4.420 nan 0.000 0.286 161 P C -0.866 176.412 177.300 -0.036 0.000 1.261 161 P CA -0.405 62.683 63.100 -0.020 0.000 0.821 161 P CB 1.391 33.088 31.700 -0.005 0.000 1.013 162 L N 1.767 122.967 121.223 -0.037 0.000 2.418 162 L HA 0.334 4.675 4.340 0.001 0.000 0.265 162 L C 0.298 177.161 176.870 -0.011 0.000 1.143 162 L CA -0.668 54.147 54.840 -0.042 0.000 0.809 162 L CB 0.370 42.407 42.059 -0.037 0.000 1.124 162 L HN 0.234 nan 8.230 nan 0.000 0.456 163 L N 0.447 121.671 121.223 0.001 0.000 2.303 163 L HA 0.402 4.743 4.340 0.001 0.000 0.266 163 L C -0.052 176.839 176.870 0.035 0.000 1.011 163 L CA -0.158 54.699 54.840 0.027 0.000 0.818 163 L CB 2.111 44.193 42.059 0.038 0.000 1.326 163 L HN 0.510 nan 8.230 nan 0.000 0.435 164 S N -0.159 115.570 115.700 0.049 0.000 2.545 164 S HA 0.208 4.679 4.470 0.001 0.000 0.275 164 S C 0.941 175.581 174.600 0.067 0.000 1.299 164 S CA -0.642 57.588 58.200 0.049 0.000 1.048 164 S CB 0.561 63.791 63.200 0.051 0.000 0.938 164 S HN 0.622 nan 8.310 nan 0.000 0.496 165 N N 1.557 120.293 118.700 0.061 0.000 2.247 165 N HA -0.176 4.565 4.740 0.001 0.000 0.189 165 N C 1.523 177.090 175.510 0.096 0.000 1.009 165 N CA 1.356 54.453 53.050 0.077 0.000 0.872 165 N CB -0.101 38.424 38.487 0.063 0.000 0.980 165 N HN 0.560 nan 8.380 nan 0.000 0.436 166 T N 0.956 115.558 114.554 0.081 0.000 2.643 166 T HA -0.098 4.253 4.350 0.001 0.000 0.264 166 T C 1.388 176.148 174.700 0.100 0.000 1.045 166 T CA 1.480 63.626 62.100 0.076 0.000 1.155 166 T CB -0.198 68.703 68.868 0.055 0.000 0.863 166 T HN 0.343 nan 8.240 nan 0.000 0.420 167 N N 0.096 118.864 118.700 0.114 0.000 2.270 167 N HA -0.032 4.709 4.740 0.001 0.000 0.181 167 N C 1.953 177.636 175.510 0.288 0.000 1.016 167 N CA 0.729 53.877 53.050 0.163 0.000 0.870 167 N CB -0.512 38.069 38.487 0.158 0.000 0.979 167 N HN 0.376 nan 8.380 nan 0.000 0.431 168 c N 1.149 119.901 118.600 0.254 0.000 2.435 168 c HA 0.050 4.621 4.570 0.001 0.000 0.279 168 c C 2.224 176.554 174.090 0.399 0.000 1.321 168 c CA 0.723 57.246 56.329 0.324 0.000 1.752 168 c CB -0.799 41.838 42.510 0.211 0.000 1.959 168 c HN 0.357 nan 8.230 nan 0.000 0.500 169 K N 0.324 120.882 120.400 0.262 0.000 2.211 169 K HA -0.072 4.249 4.320 0.001 0.000 0.203 169 K C 2.122 178.811 176.600 0.149 0.000 1.050 169 K CA 1.057 57.475 56.287 0.219 0.000 0.945 169 K CB 0.002 32.592 32.500 0.150 0.000 0.732 169 K HN 0.563 nan 8.250 nan 0.000 0.451 170 K N -0.443 120.010 120.400 0.088 0.000 2.103 170 K HA -0.186 4.134 4.320 0.001 0.000 0.207 170 K C 1.751 178.234 176.600 -0.195 0.000 1.048 170 K CA 1.641 57.867 56.287 -0.100 0.000 0.930 170 K CB -0.114 32.253 32.500 -0.220 0.000 0.716 170 K HN 0.245 nan 8.250 nan 0.000 0.444 171 Y N -1.549 118.704 120.300 -0.079 0.000 2.262 171 Y HA -0.067 4.483 4.550 0.000 0.000 0.295 171 Y C 1.609 177.289 175.900 -0.368 0.000 1.121 171 Y CA 0.513 58.443 58.100 -0.284 0.000 1.144 171 Y CB -0.096 38.111 38.460 -0.422 0.000 1.043 171 Y HN 0.083 nan 8.280 nan 0.000 0.528 172 W N 0.027 121.481 121.300 0.257 0.000 3.220 172 W HA 0.455 5.115 4.660 0.001 0.000 0.328 172 W C 1.466 178.083 176.519 0.163 0.000 1.205 172 W CA 0.414 57.895 57.345 0.226 0.000 1.773 172 W CB -0.213 29.435 29.460 0.314 0.000 1.086 172 W HN 0.198 nan 8.180 nan 0.000 0.622 173 G N 1.680 110.647 108.800 0.279 0.000 2.581 173 G HA2 -0.499 3.462 3.960 0.001 0.000 0.291 173 G HA3 -0.499 3.462 3.960 0.001 0.000 0.291 173 G C 1.157 176.180 174.900 0.204 0.000 1.277 173 G CA 1.875 47.085 45.100 0.183 0.000 0.959 173 G HN 0.403 nan 8.290 nan 0.000 0.554 174 T N -0.949 113.693 114.554 0.147 0.000 3.093 174 T HA -0.011 4.340 4.350 0.001 0.000 0.270 174 T C 1.804 176.584 174.700 0.133 0.000 1.170 174 T CA 2.069 64.241 62.100 0.120 0.000 1.072 174 T CB -0.225 68.688 68.868 0.075 0.000 0.863 174 T HN 0.645 nan 8.240 nan 0.000 0.562 175 K N 0.276 120.790 120.400 0.189 0.000 2.366 175 K HA 0.163 4.484 4.320 0.001 0.000 0.198 175 K C 0.426 177.172 176.600 0.242 0.000 1.044 175 K CA 0.225 56.610 56.287 0.164 0.000 0.973 175 K CB 0.115 32.698 32.500 0.139 0.000 0.767 175 K HN 0.445 nan 8.250 nan 0.000 0.475 176 I N 2.924 123.645 120.570 0.251 0.000 2.322 176 I HA 0.086 4.257 4.170 0.001 0.000 0.292 176 I C 0.184 176.381 176.117 0.134 0.000 1.060 176 I CA 0.134 61.556 61.300 0.204 0.000 1.309 176 I CB 0.495 38.613 38.000 0.198 0.000 1.415 176 I HN -0.037 nan 8.210 nan 0.000 0.492 177 K N 3.935 124.405 120.400 0.117 0.000 2.211 177 K HA 0.255 4.575 4.320 0.001 0.000 0.237 177 K C 0.483 177.118 176.600 0.058 0.000 1.002 177 K CA -0.790 55.543 56.287 0.076 0.000 0.885 177 K CB 1.216 33.755 32.500 0.065 0.000 1.136 177 K HN 0.256 nan 8.250 nan 0.000 0.448 178 D N 1.040 121.466 120.400 0.044 0.000 2.133 178 D HA -0.171 4.470 4.640 0.001 0.000 0.192 178 D C 1.015 177.333 176.300 0.030 0.000 1.001 178 D CA 1.604 55.624 54.000 0.034 0.000 0.844 178 D CB -0.078 40.739 40.800 0.027 0.000 0.944 178 D HN 0.601 nan 8.370 nan 0.000 0.447 179 A N -0.564 122.272 122.820 0.027 0.000 2.346 179 A HA 0.240 4.561 4.320 0.001 0.000 0.242 179 A C 0.346 177.945 177.584 0.024 0.000 1.323 179 A CA 0.087 52.137 52.037 0.022 0.000 0.940 179 A CB -0.480 18.524 19.000 0.008 0.000 0.943 179 A HN 0.145 nan 8.150 nan 0.000 0.501 180 M N 0.032 119.648 119.600 0.026 0.000 2.530 180 M HA 0.543 5.023 4.480 0.001 0.000 0.307 180 M C -0.880 175.423 176.300 0.006 0.000 1.161 180 M CA -0.343 54.960 55.300 0.005 0.000 0.903 180 M CB 2.520 35.117 32.600 -0.005 0.000 1.711 180 M HN 0.168 nan 8.290 nan 0.000 0.451 181 I N 1.537 122.113 120.570 0.009 0.000 2.499 181 I HA 0.452 4.623 4.170 0.001 0.000 0.288 181 I C -1.508 174.647 176.117 0.064 0.000 1.048 181 I CA -0.378 60.939 61.300 0.027 0.000 1.062 181 I CB 1.451 39.464 38.000 0.023 0.000 1.238 181 I HN 0.735 nan 8.210 nan 0.000 0.426 182 c N 6.778 125.403 118.600 0.041 0.000 2.365 182 c HA 0.899 5.469 4.570 0.001 0.000 0.351 182 c C 0.542 174.662 174.090 0.050 0.000 1.240 182 c CA -0.143 56.228 56.329 0.069 0.000 2.062 182 c CB 0.665 43.199 42.510 0.041 0.000 2.387 182 c HN 0.851 nan 8.230 nan 0.000 0.537 183 A N 2.346 125.222 122.820 0.095 0.000 2.556 183 A HA 0.986 5.307 4.320 0.001 0.000 0.294 183 A C -0.020 177.594 177.584 0.050 0.000 1.091 183 A CA 0.396 52.423 52.037 -0.016 0.000 0.704 183 A CB 1.124 19.958 19.000 -0.277 0.000 1.300 183 A HN 2.303 nan 8.150 nan 0.000 0.406 184 G N -0.446 108.354 108.800 0.001 0.000 2.416 184 G HA2 0.500 4.461 3.960 0.001 0.000 0.203 184 G HA3 0.500 4.461 3.960 0.001 0.000 0.203 184 G C 0.703 175.583 174.900 -0.033 0.000 1.227 184 G CA 1.466 46.568 45.100 0.005 0.000 1.041 184 G HN 2.636 nan 8.290 nan 0.000 0.546 185 A N -2.529 120.266 122.820 -0.042 0.000 3.201 185 A HA 0.019 4.340 4.320 0.001 0.000 0.260 185 A C 1.844 179.420 177.584 -0.013 0.000 1.222 185 A CA 2.687 54.683 52.037 -0.068 0.000 1.124 185 A CB -2.250 16.652 19.000 -0.165 0.000 1.155 185 A HN 2.578 nan 8.150 nan 0.000 0.924 186 S N -1.764 113.935 115.700 -0.002 0.000 2.540 186 S HA 0.487 4.958 4.470 0.001 0.000 0.218 186 S C 1.747 176.355 174.600 0.012 0.000 0.977 186 S CA 1.027 59.233 58.200 0.009 0.000 0.918 186 S CB 0.642 63.845 63.200 0.006 0.000 0.806 186 S HN 2.471 nan 8.310 nan 0.000 0.496 187 G N 0.536 109.343 108.800 0.013 0.000 2.151 187 G HA2 -0.048 3.912 3.960 0.001 0.000 0.140 187 G HA3 -0.048 3.912 3.960 0.001 0.000 0.140 187 G C -0.141 174.768 174.900 0.014 0.000 1.020 187 G CA -0.105 45.004 45.100 0.014 0.000 0.688 187 G HN 1.468 nan 8.290 nan 0.000 0.500 188 V N -3.162 116.761 119.914 0.016 0.000 3.206 188 V HA 0.994 5.115 4.120 0.001 0.000 0.305 188 V C -0.455 175.655 176.094 0.027 0.000 1.257 188 V CA 0.001 62.312 62.300 0.019 0.000 1.057 188 V CB 1.722 33.554 31.823 0.015 0.000 1.075 188 V HN 1.794 nan 8.190 nan 0.000 0.443 189 S N 0.623 116.343 115.700 0.033 0.000 2.565 189 S HA 0.673 5.144 4.470 0.001 0.000 0.274 189 S C -0.531 174.095 174.600 0.043 0.000 1.144 189 S CA -0.014 58.212 58.200 0.043 0.000 0.849 189 S CB 1.838 65.061 63.200 0.037 0.000 1.103 189 S HN 1.439 nan 8.310 nan 0.000 0.455 190 S N 1.148 116.877 115.700 0.048 0.000 2.645 190 S HA 0.760 5.231 4.470 0.001 0.000 0.266 190 S C -0.258 174.346 174.600 0.007 0.000 1.258 190 S CA -0.363 57.856 58.200 0.032 0.000 0.990 190 S CB 1.103 64.314 63.200 0.018 0.000 0.967 190 S HN 0.907 nan 8.310 nan 0.000 0.556 191 c N 0.747 119.349 118.600 0.002 0.000 3.320 191 c HA 0.503 5.074 4.570 0.001 0.000 0.335 191 c C -1.026 173.065 174.090 0.002 0.000 1.430 191 c CA -0.904 55.428 56.329 0.006 0.000 1.271 191 c CB 0.718 43.236 42.510 0.014 0.000 1.609 191 c HN 0.899 nan 8.230 nan 0.000 0.457 192 M N 2.517 122.121 119.600 0.007 0.000 2.301 192 M HA 0.267 4.748 4.480 0.001 0.000 0.404 192 M C 1.330 177.632 176.300 0.003 0.000 1.497 192 M CA 2.411 57.714 55.300 0.005 0.000 0.867 192 M CB -0.390 32.216 32.600 0.009 0.000 2.037 192 M HN 1.205 nan 8.290 nan 0.000 0.496 193 G N 1.875 110.675 108.800 0.000 0.000 2.213 193 G HA2 -0.210 3.751 3.960 0.001 0.000 0.226 193 G HA3 -0.210 3.751 3.960 0.001 0.000 0.226 193 G C 0.642 175.542 174.900 0.000 0.000 0.992 193 G CA 0.105 45.206 45.100 0.001 0.000 0.632 193 G HN 0.650 nan 8.290 nan 0.000 0.511 194 D N 0.871 121.271 120.400 -0.001 0.000 2.350 194 D HA 0.242 4.883 4.640 0.001 0.000 0.213 194 D C 1.348 177.648 176.300 -0.000 0.000 1.031 194 D CA 0.592 54.594 54.000 0.003 0.000 0.861 194 D CB 0.216 41.020 40.800 0.007 0.000 0.926 194 D HN 0.311 nan 8.370 nan 0.000 0.520 195 S N -0.607 115.087 115.700 -0.011 0.000 2.573 195 S HA 0.247 4.718 4.470 0.001 0.000 0.297 195 S C 1.525 176.126 174.600 0.001 0.000 1.280 195 S CA 0.992 59.184 58.200 -0.015 0.000 1.061 195 S CB 0.592 63.786 63.200 -0.011 0.000 0.812 195 S HN 0.495 nan 8.310 nan 0.000 0.500 196 G N 2.624 111.426 108.800 0.003 0.000 2.205 196 G HA2 -0.211 3.750 3.960 0.001 0.000 0.261 196 G HA3 -0.211 3.750 3.960 0.001 0.000 0.261 196 G C 0.437 175.356 174.900 0.032 0.000 0.980 196 G CA 0.138 45.251 45.100 0.021 0.000 0.632 196 G HN 1.121 nan 8.290 nan 0.000 0.533 197 G N 0.247 109.067 108.800 0.034 0.000 2.580 197 G HA2 0.661 4.622 3.960 0.001 0.000 0.278 197 G HA3 0.661 4.622 3.960 0.001 0.000 0.278 197 G C -2.129 172.806 174.900 0.059 0.000 1.212 197 G CA -0.536 44.585 45.100 0.036 0.000 0.939 197 G HN 0.281 nan 8.290 nan 0.000 0.513 198 P HA 0.380 nan 4.420 nan 0.000 0.282 198 P C -0.999 176.311 177.300 0.018 0.000 1.259 198 P CA -0.651 62.467 63.100 0.030 0.000 0.826 198 P CB 1.711 33.407 31.700 -0.007 0.000 1.064 199 L N 3.085 124.298 121.223 -0.015 0.000 2.372 199 L HA 0.537 4.878 4.340 0.001 0.000 0.274 199 L C -0.937 175.903 176.870 -0.050 0.000 0.988 199 L CA -0.783 53.980 54.840 -0.129 0.000 0.833 199 L CB 1.269 43.110 42.059 -0.363 0.000 1.236 199 L HN 0.238 nan 8.230 nan 0.000 0.410 200 V N 1.630 121.539 119.914 -0.009 0.000 2.823 200 V HA 0.866 4.986 4.120 0.001 0.000 0.312 200 V C -0.546 175.719 176.094 0.286 0.000 1.072 200 V CA -0.663 61.723 62.300 0.144 0.000 0.937 200 V CB 1.369 33.294 31.823 0.169 0.000 1.013 200 V HN 0.873 nan 8.190 nan 0.000 0.430 201 C N 2.530 121.998 119.300 0.281 0.000 2.712 201 C HA 0.636 5.097 4.460 0.001 0.000 0.308 201 C C -0.114 174.873 174.990 -0.004 0.000 1.201 201 C CA -1.012 58.104 59.018 0.164 0.000 1.554 201 C CB 1.539 29.302 27.740 0.038 0.000 2.117 201 C HN 0.995 nan 8.230 nan 0.000 0.480 202 K N 1.769 121.960 120.400 -0.350 0.000 2.234 202 K HA 0.461 4.782 4.320 0.001 0.000 0.282 202 K C -0.394 176.025 176.600 -0.303 0.000 1.039 202 K CA -0.035 55.886 56.287 -0.610 0.000 0.928 202 K CB 0.910 32.912 32.500 -0.830 0.000 1.039 202 K HN 0.634 nan 8.250 nan 0.000 0.470 203 K N 3.216 123.470 120.400 -0.243 0.000 2.565 203 K HA 0.114 4.435 4.320 0.001 0.000 0.249 203 K C -0.995 175.521 176.600 -0.139 0.000 0.958 203 K CA -0.475 55.724 56.287 -0.147 0.000 0.806 203 K CB 0.757 33.203 32.500 -0.091 0.000 1.194 203 K HN 0.576 nan 8.250 nan 0.000 0.434 204 N N 2.763 121.391 118.700 -0.120 0.000 2.758 204 N HA -0.174 4.567 4.740 0.001 0.000 0.248 204 N C 0.378 175.820 175.510 -0.115 0.000 1.076 204 N CA 1.496 54.488 53.050 -0.096 0.000 0.696 204 N CB -1.416 37.032 38.487 -0.067 0.000 0.979 204 N HN 1.123 nan 8.380 nan 0.000 0.550 205 G N -1.906 106.798 108.800 -0.161 0.000 2.203 205 G HA2 -0.031 3.930 3.960 0.001 0.000 0.263 205 G HA3 -0.031 3.930 3.960 0.001 0.000 0.263 205 G C 0.168 174.935 174.900 -0.222 0.000 1.012 205 G CA 1.098 46.084 45.100 -0.189 0.000 0.749 205 G HN 1.306 nan 8.290 nan 0.000 0.512 206 A N -1.174 121.493 122.820 -0.255 0.000 2.435 206 A HA 0.712 5.032 4.320 0.001 0.000 0.304 206 A C -0.523 176.900 177.584 -0.269 0.000 1.064 206 A CA -0.872 51.043 52.037 -0.204 0.000 0.727 206 A CB 0.980 19.938 19.000 -0.071 0.000 1.284 206 A HN 0.634 nan 8.150 nan 0.000 0.415 207 W N 1.693 122.986 121.300 -0.011 0.000 2.388 207 W HA 0.481 5.141 4.660 0.001 0.000 0.308 207 W C -0.009 176.502 176.519 -0.013 0.000 1.263 207 W CA 0.452 57.788 57.345 -0.014 0.000 1.286 207 W CB 1.397 30.849 29.460 -0.014 0.000 1.294 207 W HN 0.584 nan 8.180 nan 0.000 0.493 208 T N 4.312 118.982 114.554 0.193 0.000 2.841 208 T HA 0.314 4.665 4.350 0.001 0.000 0.283 208 T C -0.912 173.856 174.700 0.113 0.000 1.000 208 T CA -0.871 61.296 62.100 0.112 0.000 0.977 208 T CB 1.481 70.373 68.868 0.041 0.000 0.979 208 T HN 0.124 nan 8.240 nan 0.000 0.446 209 L N 4.302 125.575 121.223 0.083 0.000 2.385 209 L HA 0.284 4.625 4.340 0.001 0.000 0.281 209 L C 0.668 177.565 176.870 0.045 0.000 1.106 209 L CA 0.488 55.366 54.840 0.064 0.000 0.856 209 L CB 0.148 42.241 42.059 0.058 0.000 1.186 209 L HN 0.612 nan 8.230 nan 0.000 0.453 210 V N 4.201 124.131 119.914 0.027 0.000 3.379 210 V HA 0.440 4.561 4.120 0.001 0.000 0.249 210 V C 0.972 177.070 176.094 0.008 0.000 1.184 210 V CA 0.740 63.046 62.300 0.010 0.000 1.106 210 V CB 0.295 32.110 31.823 -0.014 0.000 0.826 210 V HN 0.838 nan 8.190 nan 0.000 0.465 211 G N -0.433 108.368 108.800 0.001 0.000 2.642 211 G HA2 0.732 4.693 3.960 0.001 0.000 0.293 211 G HA3 0.732 4.693 3.960 0.001 0.000 0.293 211 G C -1.613 173.352 174.900 0.108 0.000 1.341 211 G CA -0.563 44.568 45.100 0.052 0.000 0.916 211 G HN 0.053 nan 8.290 nan 0.000 0.474 212 I N 0.757 121.433 120.570 0.176 0.000 2.478 212 I HA 0.231 4.402 4.170 0.001 0.000 0.287 212 I C 0.030 176.237 176.117 0.150 0.000 1.042 212 I CA -1.038 60.349 61.300 0.144 0.000 1.067 212 I CB 2.324 40.372 38.000 0.080 0.000 1.233 212 I HN 0.185 nan 8.210 nan 0.000 0.431 213 V N 4.847 124.841 119.914 0.133 0.000 2.555 213 V HA -0.084 4.037 4.120 0.001 0.000 0.299 213 V C 0.906 176.894 176.094 -0.177 0.000 1.012 213 V CA 0.788 63.021 62.300 -0.111 0.000 1.180 213 V CB 0.380 32.182 31.823 -0.035 0.000 0.887 213 V HN 0.991 nan 8.190 nan 0.000 0.476 214 S N 4.946 120.430 115.700 -0.361 0.000 2.942 214 S HA 0.377 4.848 4.470 0.001 0.000 0.220 214 S C 0.055 174.609 174.600 -0.077 0.000 0.945 214 S CA 0.063 58.156 58.200 -0.178 0.000 0.851 214 S CB 0.523 63.592 63.200 -0.220 0.000 0.820 214 S HN 0.892 nan 8.310 nan 0.000 0.624 215 W N -0.426 120.676 121.300 -0.330 0.000 2.961 215 W HA 0.655 5.316 4.660 0.002 0.000 0.368 215 W C -0.229 176.066 176.519 -0.373 0.000 1.213 215 W CA -0.522 56.643 57.345 -0.300 0.000 1.173 215 W CB 0.297 29.587 29.460 -0.283 0.000 1.487 215 W HN 0.572 nan 8.180 nan 0.000 0.585 216 G N 0.061 108.907 108.800 0.077 0.000 2.341 216 G HA2 0.343 4.304 3.960 0.001 0.000 0.299 216 G HA3 0.343 4.304 3.960 0.001 0.000 0.299 216 G C -1.007 174.054 174.900 0.268 0.000 1.274 216 G CA -0.287 44.788 45.100 -0.041 0.000 0.853 216 G HN 0.876 nan 8.290 nan 0.000 0.493 217 S N -0.428 115.524 115.700 0.420 0.000 2.817 217 S HA 0.091 4.561 4.470 0.001 0.000 0.333 217 S C 1.719 176.471 174.600 0.253 0.000 1.227 217 S CA 0.917 59.373 58.200 0.426 0.000 1.027 217 S CB 0.204 63.568 63.200 0.272 0.000 0.732 217 S HN 1.237 nan 8.310 nan 0.000 0.499 218 S N 3.798 119.635 115.700 0.227 0.000 2.500 218 S HA -0.045 4.425 4.470 0.001 0.000 0.239 218 S C 1.365 176.021 174.600 0.092 0.000 0.989 218 S CA 1.250 59.531 58.200 0.136 0.000 0.951 218 S CB -0.094 63.172 63.200 0.109 0.000 0.759 218 S HN 0.821 nan 8.310 nan 0.000 0.523 219 T N 0.004 114.614 114.554 0.094 0.000 3.040 219 T HA 0.169 4.520 4.350 0.001 0.000 0.266 219 T C 0.445 175.182 174.700 0.062 0.000 1.005 219 T CA -0.111 62.029 62.100 0.067 0.000 0.906 219 T CB -0.204 68.701 68.868 0.062 0.000 1.082 219 T HN 0.408 nan 8.240 nan 0.000 0.531 220 c N 2.724 121.370 118.600 0.077 0.000 4.432 220 c HA -0.148 4.423 4.570 0.001 0.000 0.294 220 c C 1.140 175.263 174.090 0.056 0.000 1.398 220 c CA 0.092 56.458 56.329 0.062 0.000 1.988 220 c CB -3.137 39.397 42.510 0.041 0.000 1.251 220 c HN 0.717 nan 8.230 nan 0.000 0.791 221 S N 0.998 116.738 115.700 0.066 0.000 2.558 221 S HA 0.255 4.726 4.470 0.001 0.000 0.291 221 S C 1.475 176.098 174.600 0.039 0.000 1.306 221 S CA 0.899 59.128 58.200 0.049 0.000 1.056 221 S CB 0.829 64.060 63.200 0.052 0.000 0.836 221 S HN 1.087 nan 8.310 nan 0.000 0.504 222 T N 0.724 115.295 114.554 0.029 0.000 3.148 222 T HA 0.062 4.413 4.350 0.001 0.000 0.253 222 T C 1.182 175.891 174.700 0.016 0.000 1.134 222 T CA 0.613 62.726 62.100 0.022 0.000 1.051 222 T CB -0.374 68.506 68.868 0.021 0.000 0.959 222 T HN 0.650 nan 8.240 nan 0.000 0.525 223 S N -0.412 115.299 115.700 0.017 0.000 2.578 223 S HA 0.296 4.767 4.470 0.001 0.000 0.231 223 S C 0.283 174.881 174.600 -0.005 0.000 0.994 223 S CA -0.625 57.590 58.200 0.024 0.000 0.956 223 S CB 0.217 63.447 63.200 0.050 0.000 0.870 223 S HN 0.363 nan 8.310 nan 0.000 0.494 224 T N 4.586 119.111 114.554 -0.048 0.000 2.861 224 T HA 0.598 4.949 4.350 0.001 0.000 0.287 224 T C -3.145 171.492 174.700 -0.105 0.000 1.003 224 T CA -1.534 60.486 62.100 -0.133 0.000 0.977 224 T CB 2.089 70.945 68.868 -0.019 0.000 0.996 224 T HN 0.012 nan 8.240 nan 0.000 0.448 225 P HA 0.384 nan 4.420 nan 0.000 0.278 225 P C 0.126 177.470 177.300 0.073 0.000 1.238 225 P CA -0.312 62.747 63.100 -0.069 0.000 0.794 225 P CB 0.563 32.182 31.700 -0.135 0.000 0.955 226 G N 0.913 109.723 108.800 0.016 0.000 2.507 226 G HA2 0.467 4.428 3.960 0.001 0.000 0.271 226 G HA3 0.467 4.428 3.960 0.001 0.000 0.271 226 G C -0.857 173.806 174.900 -0.394 0.000 1.189 226 G CA -0.399 44.574 45.100 -0.212 0.000 0.859 226 G HN 0.348 nan 8.290 nan 0.000 0.542 227 V N 1.127 120.496 119.914 -0.909 0.000 2.513 227 V HA 0.467 4.588 4.120 0.001 0.000 0.299 227 V C -1.068 174.434 176.094 -0.988 0.000 1.035 227 V CA -0.615 61.092 62.300 -0.989 0.000 0.889 227 V CB 1.135 31.812 31.823 -1.911 0.000 0.988 227 V HN 0.623 nan 8.190 nan 0.000 0.440 228 Y N 1.585 121.664 120.300 -0.369 0.000 2.446 228 Y HA 0.708 5.259 4.550 0.001 0.000 0.345 228 Y C 0.509 176.321 175.900 -0.147 0.000 0.984 228 Y CA -0.832 57.141 58.100 -0.212 0.000 1.058 228 Y CB 1.839 40.213 38.460 -0.143 0.000 1.220 228 Y HN 0.726 nan 8.280 nan 0.000 0.455 229 A N 3.282 126.118 122.820 0.027 0.000 2.492 229 A HA 0.255 4.576 4.320 0.001 0.000 0.254 229 A C 0.317 177.936 177.584 0.058 0.000 1.091 229 A CA -0.468 51.587 52.037 0.030 0.000 0.768 229 A CB 0.011 19.027 19.000 0.026 0.000 1.028 229 A HN 0.812 nan 8.150 nan 0.000 0.498 230 R N 3.476 124.001 120.500 0.042 0.000 2.309 230 R HA 0.223 4.564 4.340 0.001 0.000 0.331 230 R C 0.604 176.931 176.300 0.046 0.000 1.116 230 R CA -0.256 55.868 56.100 0.041 0.000 0.970 230 R CB 0.146 30.465 30.300 0.031 0.000 1.024 230 R HN 0.623 nan 8.270 nan 0.000 0.472 231 V N 3.287 123.232 119.914 0.052 0.000 2.392 231 V HA -0.272 3.849 4.120 0.001 0.000 0.249 231 V C 2.220 178.350 176.094 0.060 0.000 1.059 231 V CA 2.131 64.469 62.300 0.064 0.000 1.051 231 V CB -0.428 31.432 31.823 0.061 0.000 0.658 231 V HN 0.793 nan 8.190 nan 0.000 0.455 232 T N 0.166 114.747 114.554 0.045 0.000 2.737 232 T HA -0.232 4.119 4.350 0.001 0.000 0.269 232 T C 1.797 176.525 174.700 0.046 0.000 1.040 232 T CA 1.825 63.949 62.100 0.040 0.000 1.142 232 T CB -0.303 68.582 68.868 0.028 0.000 0.861 232 T HN 0.611 nan 8.240 nan 0.000 0.456 233 A N -0.437 122.410 122.820 0.045 0.000 2.208 233 A HA 0.268 4.589 4.320 0.001 0.000 0.209 233 A C 1.640 179.259 177.584 0.058 0.000 1.161 233 A CA 0.685 52.748 52.037 0.044 0.000 0.782 233 A CB -0.014 19.005 19.000 0.032 0.000 0.816 233 A HN 0.395 nan 8.150 nan 0.000 0.477 234 L N -2.226 119.044 121.223 0.080 0.000 2.920 234 L HA 0.214 4.555 4.340 0.001 0.000 0.257 234 L C 1.965 178.955 176.870 0.201 0.000 1.150 234 L CA 0.543 55.457 54.840 0.123 0.000 0.959 234 L CB 0.062 42.179 42.059 0.097 0.000 1.321 234 L HN 0.139 nan 8.230 nan 0.000 0.555 235 V N 0.594 120.592 119.914 0.140 0.000 2.287 235 V HA -0.304 3.817 4.120 0.001 0.000 0.248 235 V C 2.252 178.416 176.094 0.117 0.000 1.053 235 V CA 1.923 64.295 62.300 0.119 0.000 1.027 235 V CB -0.134 31.734 31.823 0.074 0.000 0.646 235 V HN 0.521 nan 8.190 nan 0.000 0.447 236 N N -0.893 117.874 118.700 0.111 0.000 2.132 236 N HA -0.271 4.470 4.740 0.001 0.000 0.191 236 N C 1.348 176.931 175.510 0.121 0.000 1.015 236 N CA 2.145 55.251 53.050 0.093 0.000 0.864 236 N CB -0.595 37.946 38.487 0.091 0.000 1.006 236 N HN 0.824 nan 8.380 nan 0.000 0.430 237 W N 1.459 122.764 121.300 0.009 0.000 2.381 237 W HA -0.068 4.592 4.660 0.001 0.000 0.301 237 W C 1.864 178.388 176.519 0.009 0.000 1.205 237 W CA 0.799 58.149 57.345 0.009 0.000 1.285 237 W CB -0.296 29.170 29.460 0.010 0.000 1.133 237 W HN -0.208 nan 8.180 nan 0.000 0.521 238 V N 1.359 121.284 119.914 0.018 0.000 2.261 238 V HA -0.352 3.769 4.120 0.001 0.000 0.246 238 V C 2.596 178.523 176.094 -0.278 0.000 1.047 238 V CA 2.166 64.307 62.300 -0.264 0.000 1.015 238 V CB -1.265 30.554 31.823 -0.008 0.000 0.642 238 V HN 0.176 nan 8.190 nan 0.000 0.446 239 Q N 0.261 119.983 119.800 -0.129 0.000 2.077 239 Q HA -0.254 4.087 4.340 0.001 0.000 0.206 239 Q C 2.289 178.211 176.000 -0.131 0.000 0.989 239 Q CA 1.959 57.701 55.803 -0.101 0.000 0.853 239 Q CB -0.595 28.117 28.738 -0.043 0.000 0.907 239 Q HN 0.756 nan 8.270 nan 0.000 0.418 240 Q N -0.218 119.495 119.800 -0.144 0.000 2.050 240 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 240 Q C 2.125 177.994 176.000 -0.218 0.000 0.980 240 Q CA 1.752 57.471 55.803 -0.139 0.000 0.840 240 Q CB -0.375 28.304 28.738 -0.097 0.000 0.898 240 Q HN 0.401 nan 8.270 nan 0.000 0.424 241 T N 2.093 116.407 114.554 -0.399 0.000 2.684 241 T HA -0.134 4.216 4.350 0.001 0.000 0.267 241 T C 1.999 176.541 174.700 -0.263 0.000 1.036 241 T CA 0.987 62.827 62.100 -0.434 0.000 1.148 241 T CB -0.316 68.055 68.868 -0.828 0.000 0.863 241 T HN 0.146 nan 8.240 nan 0.000 0.436 242 L N 0.707 121.787 121.223 -0.238 0.000 2.017 242 L HA -0.132 4.209 4.340 0.001 0.000 0.208 242 L C 3.108 179.914 176.870 -0.106 0.000 1.073 242 L CA 1.355 56.105 54.840 -0.150 0.000 0.745 242 L CB -0.728 41.254 42.059 -0.128 0.000 0.894 242 L HN 0.280 nan 8.230 nan 0.000 0.432 243 A N -0.159 122.600 122.820 -0.100 0.000 1.908 243 A HA -0.200 4.121 4.320 0.001 0.000 0.218 243 A C 2.382 179.928 177.584 -0.064 0.000 1.181 243 A CA 1.928 53.923 52.037 -0.069 0.000 0.627 243 A CB -0.688 18.276 19.000 -0.061 0.000 0.818 243 A HN 0.439 nan 8.150 nan 0.000 0.445 244 A N -1.330 121.443 122.820 -0.077 0.000 2.123 244 A HA 0.131 4.452 4.320 0.001 0.000 0.214 244 A C 1.064 178.614 177.584 -0.057 0.000 1.152 244 A CA 0.352 52.353 52.037 -0.060 0.000 0.728 244 A CB -0.143 18.821 19.000 -0.059 0.000 0.814 244 A HN 0.545 nan 8.150 nan 0.000 0.464 245 N N 0.000 118.659 118.700 -0.069 0.000 1.763 245 N HA 0.000 4.741 4.740 0.001 0.000 0.220 245 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 245 N CB 0.000 38.446 38.487 -0.068 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667