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 1aks_1_B DATA FIRST_RESID 146 DATA SEQUENCE SSGSSYPSLL QCLKAPVLSN SScKSSYPGQ ITGNMIcVFL QGKDScQGDS DATA SEQUENCE GGPVVCNGQX XXXLQGIVSW GYXGcQKNKP GVYTKVCNYV NWIQQTIAAN 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 146 S HA 0.000 nan 4.470 nan 0.000 0.327 146 S C 0.000 174.608 174.600 0.013 0.000 1.055 146 S CA 0.000 58.207 58.200 0.011 0.000 1.107 146 S CB 0.000 63.207 63.200 0.012 0.000 0.593 147 S N 2.132 117.840 115.700 0.013 0.000 2.521 147 S HA 0.266 nan 4.470 nan 0.000 0.295 147 S C -0.419 174.192 174.600 0.018 0.000 1.098 147 S CA -0.261 57.948 58.200 0.016 0.000 0.999 147 S CB 0.973 64.182 63.200 0.015 0.000 1.034 147 S HN -0.274 8.043 8.310 0.012 0.000 0.483 148 G N 4.157 112.970 108.800 0.023 0.000 2.428 148 G HA2 -0.127 nan 3.960 nan 0.000 0.202 148 G HA3 -0.127 nan 3.960 nan 0.000 0.202 148 G C -1.432 173.495 174.900 0.046 0.000 1.247 148 G CA -0.486 44.632 45.100 0.030 0.000 1.020 148 G HN 0.018 8.321 8.290 0.022 0.000 0.529 149 S N 0.234 115.970 115.700 0.061 0.000 2.565 149 S HA 0.253 nan 4.470 nan 0.000 0.269 149 S C -1.685 172.987 174.600 0.120 0.000 1.153 149 S CA 0.585 58.851 58.200 0.109 0.000 0.835 149 S CB 1.681 64.955 63.200 0.123 0.000 1.122 149 S HN -0.024 8.317 8.310 0.051 0.000 0.462 150 S N 2.075 117.896 115.700 0.202 0.000 2.198 150 S HA 0.047 nan 4.470 nan 0.000 0.274 150 S C -1.475 173.278 174.600 0.256 0.000 0.714 150 S CA 0.783 59.096 58.200 0.188 0.000 0.863 150 S CB 0.105 63.360 63.200 0.091 0.000 1.258 150 S HN -0.170 8.314 8.310 0.290 0.000 0.412 151 Y N 4.734 125.037 120.300 0.006 0.000 2.365 151 Y HA 0.263 nan 4.550 nan 0.000 0.340 151 Y C -1.084 174.821 175.900 0.008 0.000 1.016 151 Y CA -1.591 56.514 58.100 0.008 0.000 1.196 151 Y CB -0.181 38.284 38.460 0.008 0.000 1.167 151 Y HN 0.167 8.725 8.280 0.462 0.000 0.509 152 P HA 0.164 nan 4.420 nan 0.000 0.274 152 P C -1.134 176.210 177.300 0.074 0.000 1.237 152 P CA -0.524 62.621 63.100 0.075 0.000 0.793 152 P CB 1.878 33.600 31.700 0.037 0.000 0.977 153 S N -0.839 114.891 115.700 0.051 0.000 2.456 153 S HA -0.047 nan 4.470 nan 0.000 0.224 153 S C 0.188 174.808 174.600 0.033 0.000 1.035 153 S CA 1.117 59.342 58.200 0.042 0.000 0.940 153 S CB 0.300 63.519 63.200 0.032 0.000 0.799 153 S HN 0.064 8.400 8.310 0.044 0.000 0.508 154 L N 2.242 123.482 121.223 0.028 0.000 2.357 154 L HA 0.133 nan 4.340 nan 0.000 0.273 154 L C -0.723 176.159 176.870 0.019 0.000 1.080 154 L CA -0.661 54.191 54.840 0.020 0.000 0.803 154 L CB 0.583 42.652 42.059 0.016 0.000 1.174 154 L HN -0.614 7.634 8.230 0.029 0.000 0.443 155 L N 2.663 123.896 121.223 0.016 0.000 2.462 155 L HA -0.073 nan 4.340 nan 0.000 0.272 155 L C -0.025 176.850 176.870 0.009 0.000 1.166 155 L CA 0.676 55.524 54.840 0.013 0.000 0.880 155 L CB 0.266 42.333 42.059 0.013 0.000 1.142 155 L HN 0.039 8.279 8.230 0.015 0.000 0.473 156 Q N 3.451 123.255 119.800 0.007 0.000 2.235 156 Q HA 0.202 nan 4.340 nan 0.000 0.256 156 Q C -0.968 175.036 176.000 0.007 0.000 0.951 156 Q CA -0.763 55.042 55.803 0.004 0.000 0.890 156 Q CB 1.469 30.205 28.738 -0.003 0.000 1.279 156 Q HN 0.162 8.435 8.270 0.006 0.000 0.444 157 C N 2.165 121.470 119.300 0.008 0.000 2.779 157 C HA 0.551 nan 4.460 nan 0.000 0.314 157 C C -0.908 174.094 174.990 0.019 0.000 1.231 157 C CA -0.192 58.833 59.018 0.012 0.000 1.652 157 C CB 2.063 29.808 27.740 0.009 0.000 2.198 157 C HN 0.392 8.625 8.230 0.006 0.000 0.483 158 L N 2.392 123.633 121.223 0.029 0.000 2.588 158 L HA 0.292 nan 4.340 nan 0.000 0.263 158 L C -1.445 175.465 176.870 0.068 0.000 0.935 158 L CA -0.065 54.808 54.840 0.055 0.000 0.891 158 L CB 1.862 43.969 42.059 0.079 0.000 1.318 158 L HN 0.142 8.385 8.230 0.022 0.000 0.409 159 K N 5.736 126.192 120.400 0.093 0.000 2.227 159 K HA 0.413 nan 4.320 nan 0.000 0.280 159 K C -1.600 175.119 176.600 0.199 0.000 1.041 159 K CA -0.484 55.861 56.287 0.096 0.000 0.905 159 K CB 0.685 33.233 32.500 0.081 0.000 1.068 159 K HN 0.306 8.610 8.250 0.090 0.000 0.470 160 A N 2.859 125.714 122.820 0.058 0.000 2.574 160 A HA 0.341 nan 4.320 nan 0.000 0.297 160 A C -2.887 174.563 177.584 -0.224 0.000 1.062 160 A CA -1.763 50.197 52.037 -0.127 0.000 0.686 160 A CB 1.668 20.567 19.000 -0.168 0.000 1.285 160 A HN 0.007 8.153 8.150 -0.007 0.000 0.403 161 P HA 0.182 nan 4.420 nan 0.000 0.285 161 P C -1.355 175.817 177.300 -0.213 0.000 1.269 161 P CA -0.749 62.218 63.100 -0.220 0.000 0.844 161 P CB 1.272 32.860 31.700 -0.187 0.000 1.094 162 V N -0.192 119.635 119.914 -0.145 0.000 2.521 162 V HA 0.001 nan 4.120 nan 0.000 0.286 162 V C 0.544 176.579 176.094 -0.098 0.000 1.034 162 V CA 0.263 62.493 62.300 -0.116 0.000 1.045 162 V CB -0.368 31.405 31.823 -0.083 0.000 0.974 162 V HN 0.087 8.204 8.190 -0.120 0.000 0.480 163 L N 9.246 130.417 121.223 -0.086 0.000 2.350 163 L HA 0.245 nan 4.340 nan 0.000 0.275 163 L C 0.152 177.001 176.870 -0.035 0.000 1.099 163 L CA -0.689 54.112 54.840 -0.064 0.000 0.808 163 L CB 1.260 43.287 42.059 -0.053 0.000 1.149 163 L HN 0.377 8.558 8.230 -0.082 0.000 0.442 164 S N 3.009 118.692 115.700 -0.027 0.000 2.562 164 S HA -0.111 nan 4.470 nan 0.000 0.281 164 S C 0.927 175.524 174.600 -0.004 0.000 1.333 164 S CA -0.191 58.000 58.200 -0.015 0.000 1.052 164 S CB 1.145 64.337 63.200 -0.013 0.000 0.884 164 S HN 0.145 8.436 8.310 -0.032 0.000 0.506 165 N N 3.592 122.293 118.700 0.002 0.000 2.430 165 N HA -0.230 nan 4.740 nan 0.000 0.186 165 N C 1.753 177.275 175.510 0.019 0.000 1.032 165 N CA 2.582 55.639 53.050 0.013 0.000 0.893 165 N CB -0.662 37.833 38.487 0.014 0.000 0.957 165 N HN 0.527 8.907 8.380 -0.001 0.000 0.442 166 S N -1.731 113.976 115.700 0.012 0.000 2.395 166 S HA -0.165 nan 4.470 nan 0.000 0.225 166 S C 2.099 176.707 174.600 0.012 0.000 1.027 166 S CA 2.889 61.096 58.200 0.013 0.000 0.965 166 S CB -0.136 63.068 63.200 0.006 0.000 0.812 166 S HN -0.020 8.263 8.310 0.006 0.031 0.482 167 S N 3.338 119.042 115.700 0.006 0.000 2.387 167 S HA -0.178 nan 4.470 nan 0.000 0.226 167 S C 1.630 176.239 174.600 0.016 0.000 1.026 167 S CA 2.823 61.025 58.200 0.002 0.000 0.972 167 S CB -0.188 63.008 63.200 -0.007 0.000 0.814 167 S HN -0.463 7.849 8.310 0.003 0.000 0.477 168 c N 1.739 120.357 118.600 0.030 0.000 2.462 168 c HA -0.250 nan 4.570 nan 0.000 0.278 168 c C 1.799 175.957 174.090 0.114 0.000 1.253 168 c CA 3.536 59.906 56.329 0.069 0.000 1.713 168 c CB -1.179 41.357 42.510 0.044 0.000 2.049 168 c HN 0.123 8.286 8.230 0.019 0.079 0.477 169 K N -1.597 118.852 120.400 0.081 0.000 2.211 169 K HA -0.284 nan 4.320 nan 0.000 0.203 169 K C 1.455 178.097 176.600 0.071 0.000 1.050 169 K CA 2.682 59.026 56.287 0.094 0.000 0.945 169 K CB -0.211 32.327 32.500 0.064 0.000 0.732 169 K HN 0.153 8.304 8.250 0.055 0.132 0.451 170 S N -1.284 114.435 115.700 0.032 0.000 2.368 170 S HA -0.129 nan 4.470 nan 0.000 0.224 170 S C 1.098 175.671 174.600 -0.044 0.000 1.029 170 S CA 2.066 60.264 58.200 -0.003 0.000 0.988 170 S CB 0.162 63.353 63.200 -0.015 0.000 0.838 170 S HN 0.074 8.276 8.310 0.029 0.125 0.462 171 S N 0.499 116.151 115.700 -0.079 0.000 2.402 171 S HA -0.131 nan 4.470 nan 0.000 0.229 171 S C -0.840 173.479 174.600 -0.469 0.000 1.021 171 S CA 3.408 61.427 58.200 -0.302 0.000 0.974 171 S CB 0.747 63.715 63.200 -0.387 0.000 0.800 171 S HN -0.628 7.668 8.310 -0.024 0.000 0.484 172 Y N -1.969 118.354 120.300 0.038 0.000 2.592 172 Y HA 0.296 nan 4.550 nan 0.000 0.354 172 Y C -2.780 173.170 175.900 0.083 0.000 1.063 172 Y CA -3.041 55.115 58.100 0.092 0.000 1.205 172 Y CB 0.256 38.837 38.460 0.202 0.000 1.106 172 Y HN -0.801 7.583 8.280 0.173 0.000 0.649 173 P HA -0.164 nan 4.420 nan 0.000 0.261 173 P C 0.340 177.703 177.300 0.105 0.000 1.183 173 P CA 1.238 64.397 63.100 0.098 0.000 0.761 173 P CB -0.163 31.566 31.700 0.048 0.000 0.785 174 G N 4.323 113.177 108.800 0.090 0.000 2.166 174 G HA2 -0.384 nan 3.960 nan 0.000 0.260 174 G HA3 -0.384 nan 3.960 nan 0.000 0.260 174 G C 0.130 175.079 174.900 0.082 0.000 0.986 174 G CA 0.813 45.956 45.100 0.071 0.000 0.683 174 G HN 0.613 8.954 8.290 0.084 0.000 0.527 175 Q N -2.353 117.530 119.800 0.138 0.000 2.189 175 Q HA 0.098 nan 4.340 nan 0.000 0.223 175 Q C -0.631 175.505 176.000 0.227 0.000 0.828 175 Q CA -0.479 55.417 55.803 0.155 0.000 0.967 175 Q CB 1.547 30.416 28.738 0.220 0.000 1.139 175 Q HN -0.447 7.870 8.270 0.176 0.059 0.497 176 I N 0.563 121.250 120.570 0.195 0.000 2.321 176 I HA 0.029 nan 4.170 nan 0.000 0.291 176 I C -0.220 175.965 176.117 0.113 0.000 0.998 176 I CA -1.485 59.917 61.300 0.170 0.000 1.227 176 I CB -0.673 37.402 38.000 0.125 0.000 1.368 176 I HN -0.217 8.092 8.210 0.165 0.000 0.466 177 T N 3.670 118.290 114.554 0.111 0.000 2.884 177 T HA 0.363 nan 4.350 nan 0.000 0.277 177 T C 1.338 176.072 174.700 0.056 0.000 0.976 177 T CA -1.541 60.602 62.100 0.072 0.000 0.956 177 T CB 2.525 71.434 68.868 0.068 0.000 1.113 177 T HN -0.291 8.037 8.240 0.147 0.000 0.554 178 G N -1.952 106.868 108.800 0.034 0.000 2.744 178 G HA2 -0.055 nan 3.960 nan 0.000 0.211 178 G HA3 -0.055 nan 3.960 nan 0.000 0.211 178 G C 0.006 174.917 174.900 0.018 0.000 1.143 178 G CA 0.690 45.800 45.100 0.017 0.000 0.788 178 G HN 0.378 8.684 8.290 0.026 0.000 0.534 179 N N 0.464 119.193 118.700 0.048 0.000 2.279 179 N HA 0.205 nan 4.740 nan 0.000 0.226 179 N C -1.889 173.707 175.510 0.144 0.000 1.126 179 N CA -0.163 52.946 53.050 0.098 0.000 0.846 179 N CB 0.421 39.000 38.487 0.155 0.000 1.050 179 N HN -0.554 7.789 8.380 0.058 0.071 0.502 180 M N -1.411 118.246 119.600 0.094 0.000 2.501 180 M HA 0.584 nan 4.480 nan 0.000 0.293 180 M C -1.731 174.591 176.300 0.036 0.000 1.192 180 M CA -0.301 55.041 55.300 0.071 0.000 0.886 180 M CB 4.888 37.529 32.600 0.068 0.000 1.710 180 M HN -0.731 7.518 8.290 0.069 0.083 0.457 181 I N -5.780 114.807 120.570 0.028 0.000 2.865 181 I HA 0.646 nan 4.170 nan 0.000 0.302 181 I C -1.891 174.249 176.117 0.038 0.000 1.140 181 I CA -2.020 59.296 61.300 0.028 0.000 1.021 181 I CB 4.176 42.199 38.000 0.037 0.000 1.233 181 I HN 0.505 8.738 8.210 0.037 0.000 0.427 182 c N 4.025 122.638 118.600 0.022 0.000 2.355 182 c HA 0.709 nan 4.570 nan 0.000 0.332 182 c C -1.017 173.102 174.090 0.048 0.000 1.255 182 c CA -0.696 55.658 56.329 0.043 0.000 1.792 182 c CB 0.621 43.141 42.510 0.015 0.000 2.300 182 c HN 0.744 8.978 8.230 0.008 0.000 0.515 183 V N 3.959 123.942 119.914 0.116 0.000 2.445 183 V HA 0.557 nan 4.120 nan 0.000 0.283 183 V C -1.657 174.414 176.094 -0.038 0.000 1.014 183 V CA -0.529 61.734 62.300 -0.061 0.000 0.852 183 V CB 0.904 32.550 31.823 -0.294 0.000 1.021 183 V HN 0.084 8.449 8.190 0.292 0.000 0.435 184 F N 4.552 124.519 119.950 0.028 0.000 2.408 184 F HA 0.306 nan 4.527 nan 0.000 0.344 184 F C 1.396 177.205 175.800 0.015 0.000 1.112 184 F CA -1.281 56.729 58.000 0.016 0.000 1.096 184 F CB 0.810 39.817 39.000 0.012 0.000 1.129 184 F HN -0.237 8.215 8.300 0.253 0.000 0.486 185 L N 3.530 124.839 121.223 0.143 0.000 2.291 185 L HA -0.270 nan 4.340 nan 0.000 0.214 185 L C 1.375 178.294 176.870 0.082 0.000 1.120 185 L CA 2.372 57.259 54.840 0.079 0.000 0.799 185 L CB -0.675 41.406 42.059 0.038 0.000 0.925 185 L HN 0.413 8.718 8.230 0.125 0.000 0.446 186 Q N -1.917 117.951 119.800 0.114 0.000 2.369 186 Q HA -0.120 nan 4.340 nan 0.000 0.206 186 Q C 0.866 176.902 176.000 0.061 0.000 0.963 186 Q CA 0.287 56.133 55.803 0.071 0.000 0.894 186 Q CB -0.219 28.553 28.738 0.056 0.000 0.965 186 Q HN 0.085 8.411 8.270 0.173 0.048 0.475 187 G N 0.927 109.785 108.800 0.097 0.000 3.421 187 G HA2 -0.382 nan 3.960 nan 0.000 0.656 187 G HA3 -0.382 nan 3.960 nan 0.000 0.656 187 G C -0.998 173.922 174.900 0.033 0.000 1.007 187 G CA -0.201 44.946 45.100 0.078 0.000 0.811 187 G HN -0.645 7.588 8.290 0.154 0.150 0.433 188 K N 0.338 120.731 120.400 -0.011 0.000 6.739 188 K HA -0.542 nan 4.320 nan 0.000 0.734 188 K C -2.335 174.378 176.600 0.190 0.000 2.222 188 K CA 0.778 57.078 56.287 0.022 0.000 1.670 188 K CB 0.257 32.632 32.500 -0.209 0.000 1.867 188 K HN 0.291 8.560 8.250 0.032 0.000 0.308 189 D N -0.391 120.091 120.400 0.136 0.000 2.710 189 D HA 0.357 nan 4.640 nan 0.000 0.276 189 D C -1.557 174.804 176.300 0.101 0.000 1.267 189 D CA -0.593 53.495 54.000 0.146 0.000 0.772 189 D CB 2.503 43.371 40.800 0.113 0.000 1.299 189 D HN -0.393 8.028 8.370 0.085 0.000 0.421 190 S N -0.905 114.862 115.700 0.112 0.000 2.693 190 S HA 0.538 nan 4.470 nan 0.000 0.276 190 S C -1.344 173.264 174.600 0.014 0.000 1.192 190 S CA -0.548 57.696 58.200 0.073 0.000 0.994 190 S CB 1.899 65.183 63.200 0.140 0.000 1.012 190 S HN 0.425 8.824 8.310 0.148 0.000 0.550 191 c N -1.157 117.425 118.600 -0.029 0.000 3.275 191 c HA 0.378 nan 4.570 nan 0.000 0.373 191 c C -1.279 172.761 174.090 -0.083 0.000 1.934 191 c CA -0.662 55.630 56.329 -0.061 0.000 1.228 191 c CB 3.007 45.458 42.510 -0.099 0.000 2.317 191 c HN 0.159 8.655 8.230 -0.034 -0.286 0.437 192 Q N 2.823 122.569 119.800 -0.091 0.000 2.263 192 Q HA -0.151 nan 4.340 nan 0.000 0.289 192 Q C 0.739 176.648 176.000 -0.151 0.000 1.061 192 Q CA 1.497 57.269 55.803 -0.050 0.000 0.927 192 Q CB -0.563 28.203 28.738 0.045 0.000 1.154 192 Q HN 0.659 8.881 8.270 -0.080 0.000 0.378 193 G N 5.435 114.224 108.800 -0.019 0.000 2.259 193 G HA2 -0.216 nan 3.960 nan 0.000 0.217 193 G HA3 -0.216 nan 3.960 nan 0.000 0.217 193 G C -0.075 174.817 174.900 -0.013 0.000 1.001 193 G CA 0.184 45.289 45.100 0.008 0.000 0.627 193 G HN 0.411 8.716 8.290 0.025 0.000 0.501 194 D N 1.472 121.850 120.400 -0.037 0.000 2.354 194 D HA 0.113 nan 4.640 nan 0.000 0.209 194 D C 0.115 176.432 176.300 0.028 0.000 1.015 194 D CA 0.563 54.562 54.000 -0.002 0.000 0.867 194 D CB 0.499 41.301 40.800 0.003 0.000 0.933 194 D HN 0.082 8.341 8.370 -0.061 0.074 0.520 195 S N -0.174 115.540 115.700 0.023 0.000 2.593 195 S HA -0.471 nan 4.470 nan 0.000 0.300 195 S C 0.931 175.555 174.600 0.040 0.000 1.267 195 S CA 2.144 60.362 58.200 0.031 0.000 1.065 195 S CB 0.049 63.266 63.200 0.028 0.000 0.807 195 S HN -0.460 7.812 8.310 0.013 0.045 0.499 196 G N 5.557 114.385 108.800 0.046 0.000 2.241 196 G HA2 -0.349 nan 3.960 nan 0.000 0.244 196 G HA3 -0.349 nan 3.960 nan 0.000 0.244 196 G C 0.171 175.102 174.900 0.052 0.000 0.998 196 G CA -0.308 44.818 45.100 0.044 0.000 0.621 196 G HN 0.180 8.499 8.290 0.049 0.000 0.519 197 G N 2.534 111.370 108.800 0.059 0.000 2.664 197 G HA2 0.001 nan 3.960 nan 0.000 0.242 197 G HA3 0.001 nan 3.960 nan 0.000 0.242 197 G C -2.241 172.694 174.900 0.058 0.000 1.225 197 G CA -1.292 43.841 45.100 0.055 0.000 0.849 197 G HN -0.170 8.060 8.290 0.060 0.096 0.581 198 P HA 0.398 nan 4.420 nan 0.000 0.282 198 P C -1.465 175.820 177.300 -0.025 0.000 1.249 198 P CA -0.612 62.495 63.100 0.012 0.000 0.806 198 P CB 0.904 32.608 31.700 0.006 0.000 0.984 199 V N 3.398 123.273 119.914 -0.065 0.000 2.357 199 V HA 0.219 nan 4.120 nan 0.000 0.281 199 V C -1.476 174.558 176.094 -0.101 0.000 1.015 199 V CA -0.349 61.856 62.300 -0.157 0.000 0.827 199 V CB 1.015 32.629 31.823 -0.348 0.000 1.018 199 V HN 0.082 8.249 8.190 -0.039 0.000 0.432 200 V N 5.881 125.750 119.914 -0.075 0.000 2.384 200 V HA 0.584 nan 4.120 nan 0.000 0.287 200 V C -0.482 175.581 176.094 -0.052 0.000 1.020 200 V CA -1.276 60.995 62.300 -0.049 0.000 0.850 200 V CB 0.966 32.773 31.823 -0.027 0.000 0.987 200 V HN 0.098 8.243 8.190 -0.074 0.000 0.436 201 C N 8.269 127.541 119.300 -0.047 0.000 2.396 201 C HA 0.350 nan 4.460 nan 0.000 0.321 201 C C -0.281 174.693 174.990 -0.028 0.000 1.233 201 C CA -1.540 57.452 59.018 -0.043 0.000 1.440 201 C CB 1.252 28.959 27.740 -0.055 0.000 2.110 201 C HN 0.645 8.851 8.230 -0.041 0.000 0.473 202 N N 4.535 123.222 118.700 -0.022 0.000 2.738 202 N HA -0.313 nan 4.740 nan 0.000 0.249 202 N C 0.274 175.778 175.510 -0.010 0.000 1.047 202 N CA 0.663 53.705 53.050 -0.014 0.000 0.707 202 N CB -1.775 36.704 38.487 -0.014 0.000 0.937 202 N HN 0.798 9.164 8.380 -0.023 0.000 0.545 203 G N -6.359 102.435 108.800 -0.010 0.000 2.175 203 G HA2 -0.493 nan 3.960 nan 0.000 0.265 203 G HA3 -0.493 nan 3.960 nan 0.000 0.265 203 G C -0.961 173.936 174.900 -0.004 0.000 0.979 203 G CA 0.430 45.526 45.100 -0.006 0.000 0.663 203 G HN 0.433 8.716 8.290 -0.012 0.000 0.533 210 Q N 1.317 121.112 119.800 -0.008 0.000 2.396 210 Q HA 0.245 nan 4.340 nan 0.000 0.209 210 Q C -0.579 175.426 176.000 0.008 0.000 0.906 210 Q CA -0.193 55.609 55.803 -0.001 0.000 0.927 210 Q CB 2.114 30.835 28.738 -0.027 0.000 1.069 210 Q HN 0.515 8.767 8.270 -0.030 0.000 0.523 211 G N -2.896 105.896 108.800 -0.013 0.000 2.692 211 G HA2 0.531 nan 3.960 nan 0.000 0.291 211 G HA3 0.531 nan 3.960 nan 0.000 0.291 211 G C -3.403 171.534 174.900 0.061 0.000 1.423 211 G CA -0.101 45.012 45.100 0.022 0.000 0.843 211 G HN -0.501 7.770 8.290 -0.031 0.000 0.486 212 I N -0.027 120.633 120.570 0.150 0.000 2.436 212 I HA 0.351 nan 4.170 nan 0.000 0.289 212 I C -0.416 175.864 176.117 0.271 0.000 1.010 212 I CA -1.378 60.011 61.300 0.148 0.000 1.098 212 I CB 3.447 41.485 38.000 0.064 0.000 1.266 212 I HN -0.372 7.947 8.210 0.182 0.000 0.434 213 V N 8.545 128.629 119.914 0.282 0.000 2.475 213 V HA -0.215 nan 4.120 nan 0.000 0.292 213 V C -0.246 175.842 176.094 -0.010 0.000 1.003 213 V CA 1.887 64.296 62.300 0.181 0.000 1.120 213 V CB -2.014 29.903 31.823 0.157 0.000 0.937 213 V HN 0.320 8.637 8.190 0.211 0.000 0.476 214 S N 8.732 124.326 115.700 -0.176 0.000 3.066 214 S HA 0.525 nan 4.470 nan 0.000 0.235 214 S C -1.080 173.560 174.600 0.068 0.000 0.995 214 S CA 0.979 59.158 58.200 -0.034 0.000 0.835 214 S CB 2.272 65.491 63.200 0.031 0.000 0.814 214 S HN -0.033 7.987 8.310 -0.483 0.000 0.594 215 W N -3.104 118.027 121.300 -0.282 0.000 2.874 215 W HA 0.281 nan 4.660 nan 0.000 0.403 215 W C -2.690 173.687 176.519 -0.237 0.000 1.144 215 W CA -0.185 57.028 57.345 -0.221 0.000 1.175 215 W CB 1.364 30.718 29.460 -0.178 0.000 1.483 215 W HN 0.201 8.092 8.180 -0.483 0.000 0.591 216 G N -2.964 106.031 108.800 0.324 0.000 2.321 216 G HA2 0.063 nan 3.960 nan 0.000 0.296 216 G HA3 0.063 nan 3.960 nan 0.000 0.296 216 G C -2.620 172.560 174.900 0.467 0.000 1.287 216 G CA 0.241 45.447 45.100 0.176 0.000 0.846 216 G HN -0.023 8.626 8.290 0.599 0.000 0.508 220 c N 1.968 120.581 118.600 0.022 0.000 3.327 220 c HA 0.179 nan 4.570 nan 0.000 0.192 220 c C -1.141 172.980 174.090 0.053 0.000 1.603 220 c CA -1.128 55.222 56.329 0.036 0.000 1.222 220 c CB -1.622 40.892 42.510 0.007 0.000 1.981 220 c HN 0.318 8.559 8.230 0.018 0.000 0.563 221 Q N -1.029 118.828 119.800 0.096 0.000 2.852 221 Q HA 0.110 nan 4.340 nan 0.000 0.250 221 Q C -1.747 174.299 176.000 0.076 0.000 0.988 221 Q CA -0.300 55.562 55.803 0.099 0.000 0.905 221 Q CB 2.468 31.304 28.738 0.163 0.000 1.896 221 Q HN 0.145 8.482 8.270 0.113 0.000 0.464 222 K N 3.741 124.173 120.400 0.053 0.000 2.447 222 K HA -0.225 nan 4.320 nan 0.000 0.281 222 K C -0.297 176.308 176.600 0.008 0.000 1.031 222 K CA 0.907 57.215 56.287 0.033 0.000 1.019 222 K CB -0.160 32.352 32.500 0.021 0.000 0.918 222 K HN 0.295 8.576 8.250 0.053 0.000 0.476 223 N N 2.278 120.978 118.700 0.000 0.000 2.800 223 N HA -0.371 nan 4.740 nan 0.000 0.250 223 N C -1.198 174.241 175.510 -0.119 0.000 1.078 223 N CA 1.659 54.679 53.050 -0.051 0.000 0.804 223 N CB -0.668 37.779 38.487 -0.068 0.000 1.135 223 N HN 0.752 9.031 8.380 0.026 0.117 0.565 224 K N -1.999 118.373 120.400 -0.047 0.000 2.762 224 K HA 0.502 nan 4.320 nan 0.000 0.180 224 K C -2.225 174.447 176.600 0.121 0.000 1.067 224 K CA -3.201 53.063 56.287 -0.038 0.000 0.973 224 K CB 0.016 32.579 32.500 0.104 0.000 1.290 224 K HN -0.469 7.738 8.250 0.016 0.053 0.604 225 P HA 0.077 nan 4.420 nan 0.000 0.273 225 P C -0.306 177.053 177.300 0.099 0.000 1.250 225 P CA -0.508 62.665 63.100 0.121 0.000 0.793 225 P CB 1.072 32.820 31.700 0.080 0.000 1.011 226 G N -2.335 106.488 108.800 0.038 0.000 2.527 226 G HA2 0.157 nan 3.960 nan 0.000 0.248 226 G HA3 0.157 nan 3.960 nan 0.000 0.248 226 G C -1.507 173.130 174.900 -0.439 0.000 1.231 226 G CA -0.740 44.237 45.100 -0.206 0.000 0.838 226 G HN -0.300 8.058 8.290 0.112 0.000 0.570 227 V N 1.769 121.124 119.914 -0.931 0.000 2.459 227 V HA 0.715 nan 4.120 nan 0.000 0.295 227 V C -1.083 174.385 176.094 -1.043 0.000 1.029 227 V CA -1.041 60.651 62.300 -1.014 0.000 0.874 227 V CB 1.182 31.904 31.823 -1.836 0.000 0.985 227 V HN 0.566 8.077 8.190 -0.968 0.097 0.438 228 Y N 4.751 124.885 120.300 -0.277 0.000 2.485 228 Y HA 0.478 nan 4.550 nan 0.000 0.345 228 Y C -0.097 175.768 175.900 -0.059 0.000 0.998 228 Y CA -2.434 55.587 58.100 -0.133 0.000 1.059 228 Y CB 3.556 41.962 38.460 -0.090 0.000 1.234 228 Y HN 1.150 9.264 8.280 -0.098 0.108 0.461 229 T N 4.357 118.987 114.554 0.127 0.000 2.916 229 T HA -0.077 nan 4.350 nan 0.000 0.303 229 T C -0.514 174.283 174.700 0.162 0.000 1.025 229 T CA 1.318 63.483 62.100 0.108 0.000 1.142 229 T CB -0.092 68.776 68.868 0.001 0.000 0.947 229 T HN 0.261 8.578 8.240 0.128 0.000 0.544 230 K N 7.264 127.801 120.400 0.228 0.000 2.183 230 K HA 0.115 nan 4.320 nan 0.000 0.272 230 K C 1.229 178.020 176.600 0.318 0.000 1.113 230 K CA -0.812 55.597 56.287 0.203 0.000 0.949 230 K CB -0.127 32.455 32.500 0.137 0.000 1.365 230 K HN 0.056 8.369 8.250 0.267 0.098 0.420 231 V N 4.625 124.686 119.914 0.245 0.000 2.469 231 V HA -0.398 nan 4.120 nan 0.000 0.251 231 V C 1.518 177.764 176.094 0.253 0.000 1.064 231 V CA 3.689 66.165 62.300 0.292 0.000 1.066 231 V CB -0.974 30.942 31.823 0.155 0.000 0.667 231 V HN 0.180 8.467 8.190 0.160 0.000 0.461 232 C N -2.650 116.730 119.300 0.134 0.000 2.422 232 C HA -0.183 nan 4.460 nan 0.000 0.286 232 C C 1.472 176.473 174.990 0.019 0.000 1.412 232 C CA 1.487 60.547 59.018 0.068 0.000 1.786 232 C CB -1.976 25.784 27.740 0.033 0.000 1.835 232 C HN 0.382 8.650 8.230 0.119 0.033 0.533 233 N N 0.462 119.134 118.700 -0.046 0.000 2.353 233 N HA 0.051 nan 4.740 nan 0.000 0.185 233 N C 0.226 175.484 175.510 -0.419 0.000 1.098 233 N CA 0.986 53.865 53.050 -0.285 0.000 0.872 233 N CB 0.486 38.659 38.487 -0.523 0.000 0.970 233 N HN -0.364 7.986 8.380 0.035 0.052 0.467 234 Y N -3.160 117.188 120.300 0.080 0.000 2.531 234 Y HA 0.099 nan 4.550 nan 0.000 0.249 234 Y C 0.559 176.576 175.900 0.196 0.000 1.168 234 Y CA 0.023 58.214 58.100 0.151 0.000 1.226 234 Y CB 0.632 39.193 38.460 0.168 0.000 1.177 234 Y HN 0.008 8.208 8.280 0.190 0.194 0.527 235 V N 1.670 121.716 119.914 0.220 0.000 2.324 235 V HA -0.611 nan 4.120 nan 0.000 0.250 235 V C 1.544 177.724 176.094 0.143 0.000 1.060 235 V CA 4.884 67.279 62.300 0.159 0.000 1.042 235 V CB -1.087 30.791 31.823 0.092 0.000 0.650 235 V HN 0.021 8.304 8.190 0.156 0.000 0.450 236 N N -1.087 117.696 118.700 0.137 0.000 2.120 236 N HA -0.362 nan 4.740 nan 0.000 0.188 236 N C 1.662 177.272 175.510 0.166 0.000 1.024 236 N CA 2.759 55.880 53.050 0.118 0.000 0.852 236 N CB -0.099 38.446 38.487 0.096 0.000 1.003 236 N HN -0.103 8.352 8.380 0.124 0.000 0.424 237 W N 1.214 122.559 121.300 0.074 0.000 2.381 237 W HA -0.272 nan 4.660 nan 0.000 0.301 237 W C 1.589 178.151 176.519 0.072 0.000 1.205 237 W CA 3.600 60.997 57.345 0.087 0.000 1.285 237 W CB -0.008 29.543 29.460 0.152 0.000 1.133 237 W HN -0.777 7.651 8.180 0.414 0.000 0.521 238 I N -0.852 119.769 120.570 0.085 0.000 2.226 238 I HA -0.682 nan 4.170 nan 0.000 0.245 238 I C 2.069 178.087 176.117 -0.165 0.000 1.100 238 I CA 3.965 65.180 61.300 -0.141 0.000 1.374 238 I CB -0.379 37.663 38.000 0.069 0.000 1.057 238 I HN 0.117 8.538 8.210 0.352 0.000 0.413 239 Q N -0.617 119.145 119.800 -0.064 0.000 2.083 239 Q HA -0.330 nan 4.340 nan 0.000 0.198 239 Q C 2.323 178.267 176.000 -0.093 0.000 0.969 239 Q CA 2.891 58.658 55.803 -0.059 0.000 0.838 239 Q CB -0.573 28.157 28.738 -0.013 0.000 0.900 239 Q HN -0.063 8.209 8.270 0.004 0.000 0.436 240 Q N -0.327 119.414 119.800 -0.098 0.000 2.061 240 Q HA -0.334 nan 4.340 nan 0.000 0.204 240 Q C 2.654 178.548 176.000 -0.177 0.000 0.984 240 Q CA 3.577 59.319 55.803 -0.101 0.000 0.846 240 Q CB -0.137 28.564 28.738 -0.062 0.000 0.902 240 Q HN 0.090 8.319 8.270 -0.068 0.000 0.421 241 T N 2.852 117.203 114.554 -0.338 0.000 2.746 241 T HA -0.290 nan 4.350 nan 0.000 0.267 241 T C 2.121 176.673 174.700 -0.247 0.000 1.039 241 T CA 4.643 66.509 62.100 -0.390 0.000 1.142 241 T CB -0.457 67.958 68.868 -0.756 0.000 0.866 241 T HN 0.017 7.894 8.240 -0.431 0.106 0.444 242 I N 0.034 120.475 120.570 -0.215 0.000 2.361 242 I HA -0.393 nan 4.170 nan 0.000 0.251 242 I C 1.669 177.730 176.117 -0.094 0.000 1.133 242 I CA 3.334 64.552 61.300 -0.136 0.000 1.413 242 I CB -0.397 37.539 38.000 -0.107 0.000 1.073 242 I HN -0.243 7.821 8.210 -0.244 0.000 0.424 243 A N -0.318 122.448 122.820 -0.089 0.000 1.930 243 A HA -0.108 nan 4.320 nan 0.000 0.215 243 A C 0.862 178.413 177.584 -0.055 0.000 1.176 243 A CA 2.400 54.401 52.037 -0.060 0.000 0.632 243 A CB -0.215 18.755 19.000 -0.049 0.000 0.819 243 A HN -0.230 7.747 8.150 -0.106 0.110 0.445 244 A N -3.748 119.031 122.820 -0.069 0.000 2.251 244 A HA -0.021 nan 4.320 nan 0.000 0.209 244 A C -0.323 177.230 177.584 -0.051 0.000 1.187 244 A CA 0.662 52.667 52.037 -0.054 0.000 0.823 244 A CB 0.415 19.383 19.000 -0.054 0.000 0.846 244 A HN -0.177 7.918 8.150 -0.092 0.000 0.486 245 N N 0.000 118.663 118.700 -0.061 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 245 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 245 N HN 0.000 8.287 8.380 -0.072 0.050 0.667