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 2vv8_1_D DATA FIRST_RESID 151 DATA SEQUENCE TIPDAMIVID GHGIIQLFST AAERLFGWSE LEAIGQNVNI LMPEPDRSRH DATA SEQUENCE DSYISRYRTT SDPHIIGIGR IVTGKRRDGT TFPMHLSIGE MQSGGEPYFT DATA SEQUENCE GFVRDLTE 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 0.000 174.660 174.700 -0.066 0.000 1.109 151 T CA 0.000 62.070 62.100 -0.049 0.000 1.349 151 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 152 I N 0.059 120.580 120.570 -0.082 0.000 2.740 152 I HA 0.815 4.985 4.170 -0.000 0.000 0.303 152 I C -2.723 173.388 176.117 -0.009 0.000 1.044 152 I CA -2.755 58.477 61.300 -0.113 0.000 1.064 152 I CB 1.692 39.483 38.000 -0.348 0.000 1.249 152 I HN 0.367 nan 8.210 nan 0.000 0.433 153 P HA 0.137 nan 4.420 nan 0.000 0.270 153 P C -0.672 176.752 177.300 0.207 0.000 1.223 153 P CA -0.033 63.159 63.100 0.153 0.000 0.785 153 P CB 0.454 32.294 31.700 0.233 0.000 0.923 154 D N -0.519 119.964 120.400 0.138 0.000 2.354 154 D HA 0.132 4.772 4.640 -0.000 0.000 0.209 154 D C 0.358 176.716 176.300 0.096 0.000 1.015 154 D CA -0.002 54.074 54.000 0.126 0.000 0.867 154 D CB -0.462 40.378 40.800 0.065 0.000 0.933 154 D HN 0.284 nan 8.370 nan 0.000 0.520 155 A N 0.974 123.848 122.820 0.090 0.000 2.376 155 A HA 0.502 4.821 4.320 -0.000 0.000 0.298 155 A C -0.242 177.347 177.584 0.008 0.000 1.271 155 A CA -0.422 51.631 52.037 0.027 0.000 0.926 155 A CB -0.259 18.770 19.000 0.049 0.000 1.141 155 A HN 0.346 nan 8.150 nan 0.000 0.539 156 M N 3.686 123.213 119.600 -0.122 0.000 2.457 156 M HA 0.743 5.222 4.480 -0.000 0.000 0.300 156 M C -1.925 174.227 176.300 -0.247 0.000 1.141 156 M CA -0.646 54.456 55.300 -0.329 0.000 0.901 156 M CB 1.577 33.921 32.600 -0.428 0.000 1.687 156 M HN 0.545 nan 8.290 nan 0.000 0.449 157 I N 3.847 124.283 120.570 -0.224 0.000 2.647 157 I HA 0.563 4.733 4.170 -0.000 0.000 0.295 157 I C -1.159 174.930 176.117 -0.046 0.000 1.078 157 I CA -1.055 60.221 61.300 -0.041 0.000 1.048 157 I CB 2.316 40.357 38.000 0.069 0.000 1.239 157 I HN 0.346 nan 8.210 nan 0.000 0.421 158 V N 6.034 125.968 119.914 0.033 0.000 2.448 158 V HA 0.527 4.646 4.120 -0.000 0.000 0.295 158 V C -0.033 176.141 176.094 0.134 0.000 1.025 158 V CA -0.469 61.874 62.300 0.071 0.000 0.859 158 V CB 2.011 33.862 31.823 0.047 0.000 0.988 158 V HN 0.463 nan 8.190 nan 0.000 0.431 159 I N 3.378 124.067 120.570 0.198 0.000 2.797 159 I HA 0.463 4.633 4.170 -0.000 0.000 0.307 159 I C -0.200 176.084 176.117 0.278 0.000 1.033 159 I CA -0.636 60.788 61.300 0.206 0.000 1.071 159 I CB 2.406 40.514 38.000 0.180 0.000 1.255 159 I HN 0.749 nan 8.210 nan 0.000 0.445 160 D N 2.367 122.871 120.400 0.173 0.000 2.440 160 D HA 0.098 4.738 4.640 -0.000 0.000 0.269 160 D C 1.155 177.449 176.300 -0.010 0.000 1.249 160 D CA -0.425 53.525 54.000 -0.083 0.000 1.055 160 D CB 0.398 41.157 40.800 -0.067 0.000 1.104 160 D HN 0.632 nan 8.370 nan 0.000 0.561 161 G N -2.263 106.444 108.800 -0.156 0.000 2.848 161 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.208 161 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.208 161 G C 0.679 175.386 174.900 -0.321 0.000 1.152 161 G CA 0.200 45.238 45.100 -0.103 0.000 0.789 161 G HN 0.566 nan 8.290 nan 0.000 0.531 162 H N -0.773 118.314 119.070 0.028 0.000 2.785 162 H HA 0.227 4.783 4.556 -0.000 0.000 0.268 162 H C 1.846 177.182 175.328 0.014 0.000 1.153 162 H CA 0.255 56.310 56.048 0.011 0.000 1.111 162 H CB 0.879 30.633 29.762 -0.014 0.000 1.633 162 H HN 0.362 nan 8.280 nan 0.000 0.576 163 G N 1.646 110.509 108.800 0.105 0.000 2.159 163 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 163 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 163 G C 0.160 175.083 174.900 0.040 0.000 0.977 163 G CA -0.083 45.066 45.100 0.081 0.000 0.652 163 G HN 0.200 nan 8.290 nan 0.000 0.531 164 I N 1.726 122.329 120.570 0.055 0.000 2.396 164 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 164 I C 1.386 177.509 176.117 0.009 0.000 1.056 164 I CA -1.370 59.934 61.300 0.006 0.000 1.365 164 I CB 0.525 38.535 38.000 0.016 0.000 1.407 164 I HN 0.072 nan 8.210 nan 0.000 0.509 165 I N 6.945 127.478 120.570 -0.062 0.000 2.668 165 I HA -0.093 4.077 4.170 -0.000 0.000 0.285 165 I C 1.380 177.493 176.117 -0.007 0.000 1.168 165 I CA 0.264 61.531 61.300 -0.055 0.000 1.424 165 I CB 0.430 38.310 38.000 -0.199 0.000 1.377 165 I HN 0.566 nan 8.210 nan 0.000 0.560 166 Q N 5.858 125.693 119.800 0.059 0.000 2.402 166 Q HA 0.354 4.694 4.340 -0.000 0.000 0.231 166 Q C -0.004 176.029 176.000 0.057 0.000 0.888 166 Q CA 0.390 56.235 55.803 0.070 0.000 0.938 166 Q CB 1.259 30.072 28.738 0.125 0.000 1.086 166 Q HN 0.649 nan 8.270 nan 0.000 0.543 167 L N -0.382 120.889 121.223 0.080 0.000 2.472 167 L HA 0.579 4.919 4.340 -0.000 0.000 0.260 167 L C -1.930 175.061 176.870 0.202 0.000 0.963 167 L CA -0.836 54.063 54.840 0.098 0.000 0.829 167 L CB 2.239 44.325 42.059 0.045 0.000 1.348 167 L HN -0.103 nan 8.230 nan 0.000 0.408 168 F N 3.621 123.562 119.950 -0.015 0.000 2.941 168 F HA 0.441 4.968 4.527 -0.000 0.000 0.359 168 F C -0.063 175.753 175.800 0.025 0.000 1.231 168 F CA -0.452 57.545 58.000 -0.004 0.000 1.089 168 F CB 1.606 40.605 39.000 -0.002 0.000 1.407 168 F HN 0.540 nan 8.300 nan 0.000 0.538 169 S N 2.428 118.036 115.700 -0.154 0.000 2.600 169 S HA 0.180 4.650 4.470 -0.000 0.000 0.265 169 S C 1.169 175.699 174.600 -0.117 0.000 1.325 169 S CA 0.190 58.334 58.200 -0.094 0.000 1.002 169 S CB 1.232 64.384 63.200 -0.079 0.000 0.921 169 S HN 0.649 nan 8.310 nan 0.000 0.554 170 T N 2.056 116.589 114.554 -0.035 0.000 2.665 170 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 170 T C 2.115 176.789 174.700 -0.043 0.000 1.035 170 T CA 1.903 63.994 62.100 -0.014 0.000 1.151 170 T CB -1.037 67.835 68.868 0.008 0.000 0.862 170 T HN 0.874 nan 8.240 nan 0.000 0.438 171 A N 1.141 123.930 122.820 -0.053 0.000 1.969 171 A HA 0.269 4.588 4.320 -0.000 0.000 0.218 171 A C 2.610 180.140 177.584 -0.089 0.000 1.169 171 A CA 1.618 53.624 52.037 -0.052 0.000 0.635 171 A CB -0.908 18.078 19.000 -0.024 0.000 0.810 171 A HN 0.524 nan 8.150 nan 0.000 0.445 172 A N 0.024 122.733 122.820 -0.185 0.000 1.930 172 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 172 A C 1.865 179.302 177.584 -0.245 0.000 1.175 172 A CA 1.462 53.327 52.037 -0.288 0.000 0.627 172 A CB -0.445 18.106 19.000 -0.747 0.000 0.815 172 A HN 0.625 nan 8.150 nan 0.000 0.443 173 E N -0.622 119.448 120.200 -0.217 0.000 2.085 173 E HA -0.219 4.130 4.350 -0.000 0.000 0.194 173 E C 2.286 178.985 176.600 0.164 0.000 0.994 173 E CA 1.250 57.762 56.400 0.185 0.000 0.801 173 E CB -0.190 29.631 29.700 0.202 0.000 0.743 173 E HN 0.590 nan 8.360 nan 0.000 0.453 174 R N 0.587 121.111 120.500 0.041 0.000 2.092 174 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 174 R C 2.351 178.614 176.300 -0.061 0.000 1.119 174 R CA 0.777 56.875 56.100 -0.003 0.000 0.970 174 R CB -0.099 30.181 30.300 -0.034 0.000 0.864 174 R HN 0.125 nan 8.270 nan 0.000 0.440 175 L N -0.103 121.052 121.223 -0.113 0.000 2.023 175 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 175 L C 1.552 178.207 176.870 -0.359 0.000 1.073 175 L CA 1.777 56.409 54.840 -0.347 0.000 0.745 175 L CB -0.473 41.327 42.059 -0.432 0.000 0.900 175 L HN 0.104 nan 8.230 nan 0.000 0.435 176 F N -0.094 119.941 119.950 0.143 0.000 2.615 176 F HA 0.284 4.811 4.527 -0.000 0.000 0.297 176 F C 1.879 177.838 175.800 0.264 0.000 1.124 176 F CA 0.692 58.901 58.000 0.347 0.000 1.451 176 F CB -0.283 39.096 39.000 0.632 0.000 1.103 176 F HN 0.258 nan 8.300 nan 0.000 0.569 177 G N -0.580 108.395 108.800 0.291 0.000 2.136 177 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.242 177 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.242 177 G C -0.382 174.505 174.900 -0.021 0.000 0.989 177 G CA -0.355 44.784 45.100 0.065 0.000 0.682 177 G HN 0.311 nan 8.290 nan 0.000 0.522 178 W N 1.076 122.541 121.300 0.275 0.000 2.573 178 W HA 0.658 5.317 4.660 -0.001 0.000 0.326 178 W C 0.807 177.483 176.519 0.261 0.000 1.049 178 W CA -0.296 57.168 57.345 0.198 0.000 1.220 178 W CB 1.601 31.116 29.460 0.092 0.000 1.373 178 W HN 0.460 nan 8.180 nan 0.000 0.507 179 S N 0.920 116.846 115.700 0.378 0.000 2.617 179 S HA 0.089 4.559 4.470 -0.000 0.000 0.269 179 S C 1.178 175.952 174.600 0.290 0.000 1.292 179 S CA -0.060 58.321 58.200 0.301 0.000 1.010 179 S CB 1.381 64.689 63.200 0.180 0.000 0.944 179 S HN 0.717 nan 8.310 nan 0.000 0.536 180 E N 1.511 121.888 120.200 0.295 0.000 2.118 180 E HA -0.232 4.117 4.350 -0.000 0.000 0.195 180 E C 1.793 178.439 176.600 0.076 0.000 0.992 180 E CA 1.299 57.825 56.400 0.211 0.000 0.804 180 E CB -0.506 29.331 29.700 0.229 0.000 0.741 180 E HN 0.577 nan 8.360 nan 0.000 0.458 181 L N 1.051 122.327 121.223 0.087 0.000 2.081 181 L HA -0.219 4.120 4.340 -0.000 0.000 0.212 181 L C 1.677 178.568 176.870 0.035 0.000 1.080 181 L CA 2.246 57.119 54.840 0.055 0.000 0.754 181 L CB -0.126 41.971 42.059 0.063 0.000 0.893 181 L HN 0.157 nan 8.230 nan 0.000 0.433 182 E N -1.338 118.900 120.200 0.064 0.000 2.307 182 E HA 0.146 4.496 4.350 -0.000 0.000 0.195 182 E C 2.089 178.615 176.600 -0.123 0.000 0.975 182 E CA 0.664 57.102 56.400 0.062 0.000 0.878 182 E CB -0.209 29.647 29.700 0.261 0.000 0.845 182 E HN 0.540 nan 8.360 nan 0.000 0.488 183 A N 1.325 123.996 122.820 -0.249 0.000 1.898 183 A HA 0.031 4.351 4.320 -0.000 0.000 0.214 183 A C 1.186 178.490 177.584 -0.467 0.000 1.183 183 A CA 0.245 51.890 52.037 -0.653 0.000 0.622 183 A CB -0.409 17.844 19.000 -1.245 0.000 0.824 183 A HN 0.110 nan 8.150 nan 0.000 0.444 184 I N 0.153 120.565 120.570 -0.263 0.000 2.668 184 I HA 0.249 4.419 4.170 -0.000 0.000 0.285 184 I C 1.541 177.578 176.117 -0.134 0.000 1.168 184 I CA 1.275 62.484 61.300 -0.152 0.000 1.424 184 I CB 0.313 38.282 38.000 -0.051 0.000 1.377 184 I HN 0.528 nan 8.210 nan 0.000 0.560 185 G N 4.089 112.818 108.800 -0.119 0.000 2.213 185 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 185 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 185 G C 0.215 175.036 174.900 -0.132 0.000 0.991 185 G CA -0.437 44.606 45.100 -0.096 0.000 0.629 185 G HN 0.584 nan 8.290 nan 0.000 0.517 186 Q N 0.008 119.681 119.800 -0.212 0.000 2.221 186 Q HA 0.428 4.768 4.340 -0.000 0.000 0.242 186 Q C 0.137 175.998 176.000 -0.233 0.000 0.940 186 Q CA -0.649 55.004 55.803 -0.251 0.000 0.896 186 Q CB 1.011 29.508 28.738 -0.401 0.000 1.226 186 Q HN 0.356 nan 8.270 nan 0.000 0.463 187 N N -0.281 118.300 118.700 -0.199 0.000 2.492 187 N HA -0.066 4.674 4.740 -0.000 0.000 0.262 187 N C 0.920 176.285 175.510 -0.242 0.000 1.202 187 N CA -0.088 52.863 53.050 -0.165 0.000 0.926 187 N CB 0.843 39.260 38.487 -0.117 0.000 1.078 187 N HN 0.403 nan 8.380 nan 0.000 0.454 188 V N 3.417 123.204 119.914 -0.211 0.000 2.660 188 V HA -0.284 3.836 4.120 -0.000 0.000 0.257 188 V C 1.725 177.622 176.094 -0.328 0.000 1.088 188 V CA 2.310 64.443 62.300 -0.278 0.000 1.106 188 V CB -0.949 30.745 31.823 -0.216 0.000 0.686 188 V HN 0.929 nan 8.190 nan 0.000 0.481 189 N N 1.576 120.116 118.700 -0.267 0.000 2.519 189 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 189 N C 1.569 176.966 175.510 -0.187 0.000 1.062 189 N CA 2.038 54.946 53.050 -0.237 0.000 0.910 189 N CB -1.154 37.249 38.487 -0.140 0.000 0.958 189 N HN 0.742 nan 8.380 nan 0.000 0.445 190 I N -2.830 117.600 120.570 -0.233 0.000 2.700 190 I HA -0.059 4.111 4.170 -0.000 0.000 0.261 190 I C 1.053 177.110 176.117 -0.101 0.000 1.219 190 I CA 1.075 62.256 61.300 -0.197 0.000 1.463 190 I CB -0.266 37.492 38.000 -0.402 0.000 1.092 190 I HN 0.020 nan 8.210 nan 0.000 0.452 191 L N 1.847 122.963 121.223 -0.180 0.000 2.653 191 L HA 0.368 4.708 4.340 -0.000 0.000 0.231 191 L C 0.505 177.393 176.870 0.031 0.000 1.153 191 L CA -0.142 54.643 54.840 -0.092 0.000 0.933 191 L CB -0.309 41.465 42.059 -0.474 0.000 1.175 191 L HN 0.441 nan 8.230 nan 0.000 0.473 192 M N -1.694 117.898 119.600 -0.012 0.000 2.593 192 M HA 0.687 5.167 4.480 -0.000 0.000 0.290 192 M C -2.991 173.317 176.300 0.014 0.000 1.244 192 M CA -1.926 53.368 55.300 -0.009 0.000 0.857 192 M CB 2.433 34.993 32.600 -0.066 0.000 1.738 192 M HN -0.344 nan 8.290 nan 0.000 0.461 193 P HA 0.273 nan 4.420 nan 0.000 0.276 193 P C -1.104 176.208 177.300 0.019 0.000 1.261 193 P CA -0.109 63.005 63.100 0.024 0.000 0.800 193 P CB 0.518 32.230 31.700 0.020 0.000 1.066 194 E N 1.090 121.302 120.200 0.020 0.000 2.349 194 E HA 0.147 4.497 4.350 -0.000 0.000 0.265 194 E C -1.344 175.270 176.600 0.023 0.000 1.064 194 E CA -1.396 55.014 56.400 0.016 0.000 0.886 194 E CB -0.138 29.570 29.700 0.013 0.000 1.036 194 E HN 0.424 nan 8.360 nan 0.000 0.413 195 P HA 0.026 nan 4.420 nan 0.000 0.249 195 P C 0.305 177.623 177.300 0.029 0.000 1.229 195 P CA 0.190 63.303 63.100 0.021 0.000 0.788 195 P CB 0.461 32.174 31.700 0.023 0.000 1.072 196 D N 1.023 121.464 120.400 0.069 0.000 2.133 196 D HA -0.197 4.442 4.640 -0.000 0.000 0.192 196 D C 2.041 178.352 176.300 0.018 0.000 1.001 196 D CA 1.162 55.237 54.000 0.125 0.000 0.844 196 D CB -0.246 40.660 40.800 0.178 0.000 0.944 196 D HN 0.215 nan 8.370 nan 0.000 0.447 197 R N 0.629 121.126 120.500 -0.005 0.000 2.094 197 R HA -0.177 4.162 4.340 -0.000 0.000 0.239 197 R C 2.251 178.510 176.300 -0.068 0.000 1.137 197 R CA 2.391 58.466 56.100 -0.042 0.000 0.943 197 R CB -0.363 29.918 30.300 -0.031 0.000 0.850 197 R HN 0.216 nan 8.270 nan 0.000 0.433 198 S N -0.417 115.245 115.700 -0.063 0.000 2.474 198 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 198 S C 1.636 176.154 174.600 -0.137 0.000 0.997 198 S CA 0.865 59.018 58.200 -0.077 0.000 0.949 198 S CB -0.114 63.057 63.200 -0.049 0.000 0.766 198 S HN 0.468 nan 8.310 nan 0.000 0.517 199 R N -0.876 119.486 120.500 -0.230 0.000 2.365 199 R HA 0.267 4.607 4.340 -0.000 0.000 0.223 199 R C 1.971 177.743 176.300 -0.880 0.000 0.899 199 R CA 0.176 56.001 56.100 -0.458 0.000 1.059 199 R CB -0.324 29.714 30.300 -0.437 0.000 1.086 199 R HN 0.531 nan 8.270 nan 0.000 0.522 200 H N 1.451 120.098 119.070 -0.705 0.000 2.423 200 H HA -0.093 4.463 4.556 -0.001 0.000 0.297 200 H C 0.687 175.800 175.328 -0.359 0.000 1.075 200 H CA 1.491 57.156 56.048 -0.638 0.000 1.342 200 H CB 0.488 30.115 29.762 -0.226 0.000 1.395 200 H HN 0.103 nan 8.280 nan 0.000 0.530 201 D N -0.250 120.042 120.400 -0.180 0.000 2.123 201 D HA -0.113 4.526 4.640 -0.000 0.000 0.196 201 D C 2.328 178.541 176.300 -0.144 0.000 0.992 201 D CA 1.031 54.963 54.000 -0.113 0.000 0.833 201 D CB -0.183 40.580 40.800 -0.063 0.000 0.954 201 D HN 0.212 nan 8.370 nan 0.000 0.455 202 S N -0.632 114.950 115.700 -0.196 0.000 2.383 202 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 202 S C 1.899 176.488 174.600 -0.019 0.000 1.026 202 S CA 0.546 58.681 58.200 -0.109 0.000 0.981 202 S CB -0.323 62.814 63.200 -0.106 0.000 0.818 202 S HN 0.445 nan 8.310 nan 0.000 0.472 203 Y N 1.229 121.440 120.300 -0.148 0.000 2.145 203 Y HA -0.138 4.412 4.550 -0.000 0.000 0.286 203 Y C 2.277 178.059 175.900 -0.196 0.000 1.145 203 Y CA 0.695 58.679 58.100 -0.195 0.000 1.148 203 Y CB -0.420 37.821 38.460 -0.365 0.000 0.981 203 Y HN 0.203 nan 8.280 nan 0.000 0.507 204 I N 0.095 120.589 120.570 -0.128 0.000 2.142 204 I HA -0.314 3.855 4.170 -0.000 0.000 0.240 204 I C 2.647 178.753 176.117 -0.019 0.000 1.078 204 I CA 1.676 62.886 61.300 -0.148 0.000 1.343 204 I CB -0.587 37.287 38.000 -0.209 0.000 1.046 204 I HN 0.225 nan 8.210 nan 0.000 0.405 205 S N 0.869 116.548 115.700 -0.034 0.000 2.402 205 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 205 S C 2.148 176.747 174.600 -0.001 0.000 1.021 205 S CA 0.946 59.130 58.200 -0.026 0.000 0.974 205 S CB -0.510 62.672 63.200 -0.029 0.000 0.800 205 S HN 0.386 nan 8.310 nan 0.000 0.484 206 R N -0.504 120.014 120.500 0.030 0.000 2.115 206 R HA -0.063 4.277 4.340 -0.000 0.000 0.226 206 R C 2.262 178.588 176.300 0.043 0.000 1.100 206 R CA 1.181 57.305 56.100 0.039 0.000 0.980 206 R CB -0.462 29.882 30.300 0.074 0.000 0.875 206 R HN 0.585 nan 8.270 nan 0.000 0.445 207 Y N 1.201 121.482 120.300 -0.033 0.000 2.145 207 Y HA -0.158 4.391 4.550 -0.001 0.000 0.286 207 Y C 1.916 177.809 175.900 -0.011 0.000 1.145 207 Y CA 1.645 59.718 58.100 -0.044 0.000 1.148 207 Y CB -0.086 38.318 38.460 -0.093 0.000 0.981 207 Y HN -0.057 nan 8.280 nan 0.000 0.507 208 R N -0.602 119.797 120.500 -0.169 0.000 2.152 208 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 208 R C 2.178 178.352 176.300 -0.210 0.000 1.117 208 R CA 1.748 57.725 56.100 -0.205 0.000 0.981 208 R CB -0.568 29.711 30.300 -0.035 0.000 0.870 208 R HN 0.574 nan 8.270 nan 0.000 0.451 209 T N -2.881 111.581 114.554 -0.153 0.000 3.031 209 T HA -0.023 4.326 4.350 -0.000 0.000 0.254 209 T C 1.974 176.599 174.700 -0.125 0.000 1.060 209 T CA 1.104 63.138 62.100 -0.110 0.000 1.135 209 T CB 0.079 68.912 68.868 -0.059 0.000 0.896 209 T HN 0.272 nan 8.240 nan 0.000 0.472 210 T N -1.646 112.816 114.554 -0.154 0.000 3.039 210 T HA 0.250 4.600 4.350 -0.000 0.000 0.250 210 T C 1.432 176.025 174.700 -0.178 0.000 1.052 210 T CA 0.811 62.838 62.100 -0.122 0.000 1.125 210 T CB -0.491 68.341 68.868 -0.060 0.000 0.908 210 T HN 0.418 nan 8.240 nan 0.000 0.473 211 S N 0.914 116.395 115.700 -0.366 0.000 3.382 211 S HA -0.136 4.334 4.470 -0.000 0.000 0.293 211 S C -0.883 173.654 174.600 -0.104 0.000 1.262 211 S CA 0.683 58.635 58.200 -0.414 0.000 0.969 211 S CB -1.868 61.197 63.200 -0.224 0.000 1.136 211 S HN 0.723 nan 8.310 nan 0.000 0.635 212 D N 2.718 123.092 120.400 -0.043 0.000 2.428 212 D HA 0.410 5.050 4.640 -0.000 0.000 0.221 212 D C -1.892 174.379 176.300 -0.048 0.000 1.123 212 D CA -1.197 52.779 54.000 -0.040 0.000 0.869 212 D CB 1.188 41.926 40.800 -0.103 0.000 1.032 212 D HN 0.312 nan 8.370 nan 0.000 0.506 213 P HA 0.218 nan 4.420 nan 0.000 0.278 213 P C 0.133 177.207 177.300 -0.376 0.000 1.238 213 P CA -0.225 62.786 63.100 -0.148 0.000 0.794 213 P CB 1.709 33.383 31.700 -0.044 0.000 0.955 214 H N 1.130 120.148 119.070 -0.086 0.000 2.326 214 H HA 0.282 4.838 4.556 -0.001 0.000 0.272 214 H C 1.671 176.940 175.328 -0.099 0.000 0.949 214 H CA 0.740 56.735 56.048 -0.089 0.000 1.175 214 H CB 0.322 30.010 29.762 -0.124 0.000 1.462 214 H HN 0.263 nan 8.280 nan 0.000 0.514 215 I N 0.973 121.528 120.570 -0.025 0.000 2.927 215 I HA 0.046 4.216 4.170 -0.000 0.000 0.268 215 I C 0.580 176.661 176.117 -0.060 0.000 1.153 215 I CA 0.091 61.360 61.300 -0.052 0.000 1.459 215 I CB 0.567 38.522 38.000 -0.075 0.000 1.149 215 I HN -0.071 nan 8.210 nan 0.000 0.443 216 I N 2.336 122.836 120.570 -0.116 0.000 2.828 216 I HA -0.095 4.075 4.170 -0.000 0.000 0.292 216 I C 1.412 177.519 176.117 -0.017 0.000 1.206 216 I CA 1.192 62.447 61.300 -0.075 0.000 1.420 216 I CB 0.034 37.945 38.000 -0.148 0.000 1.368 216 I HN 0.506 nan 8.210 nan 0.000 0.556 217 G N 5.140 113.953 108.800 0.022 0.000 2.199 217 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 217 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 217 G C 0.707 175.628 174.900 0.035 0.000 0.982 217 G CA 0.153 45.273 45.100 0.033 0.000 0.632 217 G HN 0.525 nan 8.290 nan 0.000 0.529 218 I N 0.381 120.969 120.570 0.031 0.000 3.812 218 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 218 I C 1.628 177.785 176.117 0.067 0.000 1.206 218 I CA 1.733 63.059 61.300 0.043 0.000 1.370 218 I CB -0.550 37.470 38.000 0.032 0.000 1.328 218 I HN 1.367 nan 8.210 nan 0.000 0.453 219 G N 2.396 111.210 108.800 0.023 0.000 2.758 219 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.686 219 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.686 219 G C -0.299 174.560 174.900 -0.068 0.000 1.389 219 G CA -0.416 44.651 45.100 -0.054 0.000 0.845 219 G HN 0.484 nan 8.290 nan 0.000 0.572 220 R N -0.537 119.817 120.500 -0.244 0.000 2.634 220 R HA 0.499 4.839 4.340 -0.000 0.000 0.263 220 R C -0.502 175.725 176.300 -0.122 0.000 1.060 220 R CA -1.081 54.959 56.100 -0.100 0.000 0.898 220 R CB 1.029 31.285 30.300 -0.073 0.000 1.253 220 R HN 0.660 nan 8.270 nan 0.000 0.461 221 I N 5.095 125.685 120.570 0.033 0.000 2.396 221 I HA 0.226 4.395 4.170 -0.000 0.000 0.289 221 I C 0.451 176.567 176.117 -0.002 0.000 1.056 221 I CA -0.261 61.069 61.300 0.050 0.000 1.365 221 I CB 0.976 39.036 38.000 0.100 0.000 1.407 221 I HN 0.379 nan 8.210 nan 0.000 0.509 222 V N 2.126 122.026 119.914 -0.023 0.000 3.164 222 V HA 0.629 4.749 4.120 -0.000 0.000 0.313 222 V C -0.159 175.889 176.094 -0.077 0.000 1.188 222 V CA -0.628 61.647 62.300 -0.040 0.000 1.058 222 V CB 1.945 33.745 31.823 -0.037 0.000 1.110 222 V HN 0.578 nan 8.190 nan 0.000 0.453 223 T N 1.548 116.048 114.554 -0.091 0.000 2.749 223 T HA 0.717 5.067 4.350 -0.000 0.000 0.287 223 T C 0.235 174.797 174.700 -0.231 0.000 0.970 223 T CA 0.334 62.338 62.100 -0.160 0.000 0.980 223 T CB 0.820 69.636 68.868 -0.086 0.000 0.924 223 T HN 1.287 nan 8.240 nan 0.000 0.456 224 G N 1.912 110.392 108.800 -0.534 0.000 2.491 224 G HA2 0.661 4.621 3.960 -0.000 0.000 0.327 224 G HA3 0.661 4.621 3.960 -0.000 0.000 0.327 224 G C -1.050 173.638 174.900 -0.352 0.000 1.189 224 G CA -0.659 44.136 45.100 -0.508 0.000 0.956 224 G HN 0.624 nan 8.290 nan 0.000 0.491 225 K N 0.179 120.648 120.400 0.114 0.000 2.443 225 K HA 0.366 4.686 4.320 -0.000 0.000 0.252 225 K C -0.138 176.786 176.600 0.540 0.000 0.933 225 K CA -0.702 55.748 56.287 0.271 0.000 0.792 225 K CB 1.739 34.348 32.500 0.182 0.000 1.185 225 K HN 0.561 nan 8.250 nan 0.000 0.425 226 R N 2.102 122.890 120.500 0.479 0.000 2.543 226 R HA 0.227 4.567 4.340 -0.000 0.000 0.268 226 R C 1.228 177.691 176.300 0.272 0.000 1.067 226 R CA -0.591 55.764 56.100 0.424 0.000 1.142 226 R CB 0.668 31.095 30.300 0.211 0.000 1.110 226 R HN 0.672 nan 8.270 nan 0.000 0.549 227 R N 1.218 121.757 120.500 0.066 0.000 2.119 227 R HA -0.210 4.129 4.340 -0.000 0.000 0.246 227 R C 1.110 177.313 176.300 -0.163 0.000 1.146 227 R CA 2.478 58.374 56.100 -0.340 0.000 0.962 227 R CB -0.267 29.372 30.300 -1.102 0.000 0.863 227 R HN 0.747 nan 8.270 nan 0.000 0.442 228 D N -1.643 118.698 120.400 -0.097 0.000 2.378 228 D HA 0.018 4.657 4.640 -0.000 0.000 0.227 228 D C 1.123 177.428 176.300 0.008 0.000 1.012 228 D CA 1.002 54.969 54.000 -0.055 0.000 0.905 228 D CB 0.087 40.856 40.800 -0.052 0.000 0.895 228 D HN 0.485 nan 8.370 nan 0.000 0.532 229 G N -0.072 108.763 108.800 0.058 0.000 2.175 229 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 229 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 229 G C 0.490 175.446 174.900 0.094 0.000 0.982 229 G CA 0.410 45.560 45.100 0.083 0.000 0.641 229 G HN 0.796 nan 8.290 nan 0.000 0.527 230 T N 0.621 115.234 114.554 0.099 0.000 2.930 230 T HA 0.534 4.883 4.350 -0.000 0.000 0.306 230 T C 0.651 175.466 174.700 0.192 0.000 1.045 230 T CA 0.775 62.944 62.100 0.115 0.000 1.134 230 T CB 1.548 70.470 68.868 0.091 0.000 0.961 230 T HN 1.219 nan 8.240 nan 0.000 0.545 231 T N 0.079 114.734 114.554 0.168 0.000 2.952 231 T HA 0.771 5.121 4.350 -0.000 0.000 0.286 231 T C -0.543 174.313 174.700 0.259 0.000 1.024 231 T CA -1.073 61.125 62.100 0.162 0.000 1.029 231 T CB 1.021 69.922 68.868 0.055 0.000 1.094 231 T HN 0.976 nan 8.240 nan 0.000 0.515 232 F N -1.857 118.107 119.950 0.023 0.000 2.688 232 F HA 0.681 5.207 4.527 -0.001 0.000 0.308 232 F C -3.268 172.540 175.800 0.014 0.000 1.117 232 F CA -2.469 55.532 58.000 0.002 0.000 0.976 232 F CB 0.829 39.809 39.000 -0.034 0.000 1.291 232 F HN 0.431 nan 8.300 nan 0.000 0.439 233 P HA 0.388 nan 4.420 nan 0.000 0.276 233 P C -1.213 176.153 177.300 0.110 0.000 1.230 233 P CA -0.126 62.994 63.100 0.034 0.000 0.776 233 P CB 1.530 33.275 31.700 0.075 0.000 0.888 234 M N 0.594 120.214 119.600 0.034 0.000 2.421 234 M HA 0.415 4.895 4.480 -0.000 0.000 0.287 234 M C -0.795 175.580 176.300 0.124 0.000 1.183 234 M CA -0.894 54.485 55.300 0.132 0.000 0.916 234 M CB 2.625 35.295 32.600 0.116 0.000 1.701 234 M HN 0.266 nan 8.290 nan 0.000 0.470 235 H N 2.588 121.711 119.070 0.089 0.000 2.502 235 H HA 0.633 5.189 4.556 -0.000 0.000 0.327 235 H C -2.097 173.293 175.328 0.103 0.000 1.099 235 H CA -0.479 55.614 56.048 0.076 0.000 1.323 235 H CB 1.662 31.464 29.762 0.068 0.000 1.450 235 H HN 0.735 nan 8.280 nan 0.000 0.502 236 L N 4.055 124.976 121.223 -0.504 0.000 2.356 236 L HA 0.311 4.650 4.340 -0.000 0.000 0.277 236 L C -0.965 175.731 176.870 -0.290 0.000 0.996 236 L CA -0.233 54.473 54.840 -0.224 0.000 0.822 236 L CB 1.862 43.866 42.059 -0.093 0.000 1.256 236 L HN 0.457 nan 8.230 nan 0.000 0.413 237 S N 5.888 121.588 115.700 0.001 0.000 2.449 237 S HA 0.744 5.214 4.470 -0.000 0.000 0.310 237 S C -0.706 174.007 174.600 0.187 0.000 1.096 237 S CA -0.502 57.762 58.200 0.106 0.000 1.095 237 S CB 1.074 64.402 63.200 0.213 0.000 1.007 237 S HN 0.393 nan 8.310 nan 0.000 0.474 238 I N 2.553 123.199 120.570 0.127 0.000 2.509 238 I HA 0.593 4.762 4.170 -0.000 0.000 0.293 238 I C 0.621 176.838 176.117 0.167 0.000 1.020 238 I CA -0.464 60.922 61.300 0.143 0.000 1.088 238 I CB 1.326 39.353 38.000 0.045 0.000 1.267 238 I HN 0.719 nan 8.210 nan 0.000 0.430 239 G N 3.810 112.751 108.800 0.235 0.000 2.498 239 G HA2 0.619 4.579 3.960 -0.000 0.000 0.312 239 G HA3 0.619 4.579 3.960 -0.000 0.000 0.312 239 G C -1.329 173.726 174.900 0.258 0.000 1.230 239 G CA -0.402 44.829 45.100 0.218 0.000 0.968 239 G HN 0.605 nan 8.290 nan 0.000 0.481 240 E N -0.080 120.228 120.200 0.181 0.000 2.238 240 E HA 0.669 5.018 4.350 -0.000 0.000 0.267 240 E C -0.266 176.328 176.600 -0.009 0.000 0.887 240 E CA -0.774 55.659 56.400 0.054 0.000 0.769 240 E CB 1.685 31.480 29.700 0.158 0.000 1.187 240 E HN 0.642 nan 8.360 nan 0.000 0.416 241 M N 1.129 120.670 119.600 -0.099 0.000 2.755 241 M HA 0.490 4.970 4.480 -0.000 0.000 0.273 241 M C -1.590 174.696 176.300 -0.024 0.000 1.278 241 M CA -1.020 54.264 55.300 -0.027 0.000 0.819 241 M CB 2.348 34.957 32.600 0.015 0.000 1.694 241 M HN 0.220 nan 8.290 nan 0.000 0.460 242 Q N 1.309 121.120 119.800 0.018 0.000 2.337 242 Q HA 0.613 4.952 4.340 -0.000 0.000 0.266 242 Q C -1.550 174.493 176.000 0.073 0.000 1.023 242 Q CA -0.393 55.441 55.803 0.052 0.000 0.829 242 Q CB 2.396 31.146 28.738 0.021 0.000 1.306 242 Q HN 0.814 nan 8.270 nan 0.000 0.449 243 S N 0.084 115.873 115.700 0.148 0.000 2.677 243 S HA 0.536 5.006 4.470 -0.000 0.000 0.283 243 S C 0.309 174.982 174.600 0.122 0.000 1.159 243 S CA 0.384 58.624 58.200 0.067 0.000 1.001 243 S CB 0.771 63.900 63.200 -0.118 0.000 1.032 243 S HN 0.889 nan 8.310 nan 0.000 0.487 244 G N 2.891 111.728 108.800 0.061 0.000 2.249 244 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.273 244 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.273 244 G C 1.258 176.198 174.900 0.066 0.000 1.036 244 G CA 0.789 45.924 45.100 0.059 0.000 0.824 244 G HN 2.246 nan 8.290 nan 0.000 0.504 245 G N -1.954 106.880 108.800 0.057 0.000 2.143 245 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.249 245 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.249 245 G C -0.039 174.879 174.900 0.030 0.000 0.981 245 G CA 0.893 46.014 45.100 0.036 0.000 0.665 245 G HN 1.029 nan 8.290 nan 0.000 0.528 246 E N 0.556 120.792 120.200 0.060 0.000 2.238 246 E HA 0.491 4.840 4.350 -0.000 0.000 0.267 246 E C -2.633 173.921 176.600 -0.077 0.000 0.887 246 E CA -1.982 54.408 56.400 -0.016 0.000 0.769 246 E CB 2.651 32.340 29.700 -0.020 0.000 1.187 246 E HN 0.182 nan 8.360 nan 0.000 0.416 247 P HA 0.278 nan 4.420 nan 0.000 0.279 247 P C -1.084 175.829 177.300 -0.644 0.000 1.239 247 P CA -0.148 62.745 63.100 -0.346 0.000 0.789 247 P CB 0.485 31.973 31.700 -0.352 0.000 0.933 248 Y N 0.802 120.836 120.300 -0.444 0.000 2.545 248 Y HA 0.548 5.098 4.550 -0.000 0.000 0.348 248 Y C -0.087 175.455 175.900 -0.597 0.000 1.002 248 Y CA -0.587 57.300 58.100 -0.356 0.000 1.039 248 Y CB 1.740 40.124 38.460 -0.126 0.000 1.271 248 Y HN 0.190 nan 8.280 nan 0.000 0.467 249 F N 0.179 120.230 119.950 0.169 0.000 2.520 249 F HA 0.610 5.137 4.527 -0.001 0.000 0.322 249 F C -0.142 175.707 175.800 0.081 0.000 1.103 249 F CA -0.843 57.219 58.000 0.103 0.000 0.926 249 F CB 2.219 41.252 39.000 0.056 0.000 1.154 249 F HN 0.229 nan 8.300 nan 0.000 0.453 250 T N 1.836 116.527 114.554 0.227 0.000 2.779 250 T HA 0.609 4.959 4.350 -0.000 0.000 0.280 250 T C 0.024 174.740 174.700 0.028 0.000 0.987 250 T CA -0.801 61.338 62.100 0.066 0.000 0.966 250 T CB 1.347 70.263 68.868 0.080 0.000 0.933 250 T HN 0.839 nan 8.240 nan 0.000 0.442 251 G N 2.066 110.780 108.800 -0.145 0.000 2.416 251 G HA2 0.671 4.631 3.960 -0.000 0.000 0.324 251 G HA3 0.671 4.631 3.960 -0.000 0.000 0.324 251 G C -1.238 173.473 174.900 -0.315 0.000 1.194 251 G CA -0.531 44.520 45.100 -0.080 0.000 0.922 251 G HN 0.558 nan 8.290 nan 0.000 0.467 252 F N 1.505 121.508 119.950 0.088 0.000 2.467 252 F HA 0.505 5.032 4.527 -0.000 0.000 0.336 252 F C 0.053 175.922 175.800 0.115 0.000 1.123 252 F CA -0.870 57.187 58.000 0.094 0.000 0.964 252 F CB 2.641 41.693 39.000 0.087 0.000 1.136 252 F HN 0.209 nan 8.300 nan 0.000 0.447 253 V N 4.016 124.090 119.914 0.267 0.000 2.448 253 V HA 0.532 4.652 4.120 -0.000 0.000 0.295 253 V C -0.281 175.945 176.094 0.220 0.000 1.025 253 V CA -0.948 61.501 62.300 0.248 0.000 0.859 253 V CB 1.835 33.843 31.823 0.308 0.000 0.988 253 V HN 0.641 nan 8.190 nan 0.000 0.431 254 R N 2.238 122.875 120.500 0.228 0.000 2.310 254 R HA 0.353 4.693 4.340 -0.000 0.000 0.324 254 R C -0.817 175.588 176.300 0.175 0.000 0.955 254 R CA -0.697 55.511 56.100 0.180 0.000 0.830 254 R CB 1.193 31.606 30.300 0.188 0.000 1.154 254 R HN 0.763 nan 8.270 nan 0.000 0.458 255 D N 3.535 124.000 120.400 0.108 0.000 2.417 255 D HA 0.001 4.641 4.640 -0.000 0.000 0.250 255 D C 0.381 176.740 176.300 0.099 0.000 1.166 255 D CA 0.181 54.243 54.000 0.102 0.000 0.881 255 D CB 0.919 41.659 40.800 -0.101 0.000 1.164 255 D HN 0.483 nan 8.370 nan 0.000 0.467 256 L N 3.198 124.514 121.223 0.155 0.000 2.769 256 L HA 0.081 4.421 4.340 -0.000 0.000 0.240 256 L C 1.877 178.797 176.870 0.084 0.000 1.163 256 L CA -0.155 54.747 54.840 0.104 0.000 0.962 256 L CB 0.023 42.148 42.059 0.111 0.000 1.258 256 L HN 0.379 nan 8.230 nan 0.000 0.513 257 T N 0.663 115.265 114.554 0.080 0.000 2.622 257 T HA -0.068 4.281 4.350 -0.000 0.000 0.266 257 T C 0.875 175.586 174.700 0.018 0.000 1.047 257 T CA 1.995 64.123 62.100 0.047 0.000 1.159 257 T CB -0.100 68.767 68.868 -0.002 0.000 0.863 257 T HN 0.635 nan 8.240 nan 0.000 0.422 258 E N 0.000 120.200 120.200 -0.001 0.000 2.725 258 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 258 E CA 0.000 nan 56.400 nan 0.000 0.976 258 E CB 0.000 nan 29.700 nan 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440