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 1c6x_1_B DATA FIRST_RESID 201 DATA SEQUENCE PQITLWQRPV VTIKIGGQLM EALIDTGADD TVLEEMDLPG RWKPKIIGGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK VIGTVLVGPT PTNIIGRNLL TQIGCTLNF 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 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P C 0.000 177.318 177.300 0.031 0.000 1.155 201 P CA 0.000 63.123 63.100 0.039 0.000 0.800 201 P CB 0.000 31.724 31.700 0.040 0.000 0.726 202 Q N 0.901 120.720 119.800 0.031 0.000 2.314 202 Q HA 0.614 4.955 4.340 0.001 0.000 0.259 202 Q C -0.767 175.254 176.000 0.035 0.000 0.951 202 Q CA -0.644 55.177 55.803 0.030 0.000 0.909 202 Q CB 0.980 29.739 28.738 0.035 0.000 1.236 202 Q HN 0.356 nan 8.270 nan 0.000 0.444 203 I N 3.131 123.717 120.570 0.027 0.000 2.404 203 I HA 0.319 4.489 4.170 0.001 0.000 0.293 203 I C 0.340 176.469 176.117 0.020 0.000 0.992 203 I CA -0.717 60.599 61.300 0.027 0.000 1.149 203 I CB 1.959 39.967 38.000 0.014 0.000 1.315 203 I HN 0.608 nan 8.210 nan 0.000 0.446 204 T N 3.275 117.853 114.554 0.040 0.000 2.927 204 T HA 0.522 4.872 4.350 0.001 0.000 0.281 204 T C 0.429 175.079 174.700 -0.082 0.000 0.998 204 T CA -0.797 61.303 62.100 0.001 0.000 1.019 204 T CB 1.545 70.500 68.868 0.145 0.000 1.061 204 T HN 0.450 nan 8.240 nan 0.000 0.518 205 L N 0.313 121.370 121.223 -0.277 0.000 2.728 205 L HA 0.290 4.630 4.340 0.001 0.000 0.235 205 L C 0.935 177.584 176.870 -0.368 0.000 1.197 205 L CA -0.434 54.228 54.840 -0.297 0.000 0.992 205 L CB -0.491 41.386 42.059 -0.305 0.000 1.263 205 L HN 0.762 nan 8.230 nan 0.000 0.484 206 W N 0.119 121.418 121.300 -0.002 0.000 2.519 206 W HA 0.023 4.683 4.660 0.001 0.000 0.266 206 W C 1.376 177.892 176.519 -0.005 0.000 1.253 206 W CA 0.110 57.453 57.345 -0.004 0.000 1.274 206 W CB 0.173 29.632 29.460 -0.002 0.000 1.114 206 W HN 0.207 nan 8.180 nan 0.000 0.596 207 Q N -0.335 119.538 119.800 0.122 0.000 2.572 207 Q HA 0.412 4.752 4.340 0.001 0.000 0.284 207 Q C -0.215 175.796 176.000 0.018 0.000 1.091 207 Q CA -1.158 54.689 55.803 0.074 0.000 0.840 207 Q CB 1.538 30.323 28.738 0.079 0.000 1.433 207 Q HN -0.159 nan 8.270 nan 0.000 0.471 208 R N 2.080 122.588 120.500 0.012 0.000 2.347 208 R HA 0.199 4.539 4.340 0.001 0.000 0.304 208 R C -2.092 174.206 176.300 -0.003 0.000 1.072 208 R CA -1.457 54.639 56.100 -0.006 0.000 0.980 208 R CB -0.069 30.229 30.300 -0.004 0.000 0.986 208 R HN 0.263 nan 8.270 nan 0.000 0.448 209 P HA 0.020 nan 4.420 nan 0.000 0.264 209 P C -0.631 176.666 177.300 -0.006 0.000 1.537 209 P CA 0.074 63.169 63.100 -0.009 0.000 1.189 209 P CB 0.329 32.017 31.700 -0.019 0.000 1.687 210 V N 4.983 124.898 119.914 0.001 0.000 2.347 210 V HA 0.250 4.370 4.120 0.001 0.000 0.280 210 V C 0.950 177.047 176.094 0.005 0.000 1.021 210 V CA -0.584 61.716 62.300 0.001 0.000 0.847 210 V CB 1.629 33.453 31.823 0.002 0.000 0.990 210 V HN 0.350 nan 8.190 nan 0.000 0.444 211 V N 2.322 122.238 119.914 0.002 0.000 3.234 211 V HA 0.746 4.866 4.120 0.001 0.000 0.317 211 V C 0.012 176.109 176.094 0.006 0.000 1.147 211 V CA -0.617 61.687 62.300 0.007 0.000 1.037 211 V CB 2.025 33.852 31.823 0.007 0.000 1.148 211 V HN 0.662 nan 8.190 nan 0.000 0.455 212 T N 3.271 117.831 114.554 0.010 0.000 2.771 212 T HA 0.708 5.058 4.350 0.001 0.000 0.281 212 T C -0.176 174.529 174.700 0.008 0.000 0.982 212 T CA -0.060 62.045 62.100 0.007 0.000 0.978 212 T CB 0.628 69.501 68.868 0.009 0.000 0.930 212 T HN 0.886 nan 8.240 nan 0.000 0.447 213 I N -0.012 120.559 120.570 0.002 0.000 2.603 213 I HA 0.732 4.902 4.170 0.001 0.000 0.300 213 I C -0.589 175.526 176.117 -0.003 0.000 1.017 213 I CA -1.154 60.147 61.300 0.001 0.000 1.098 213 I CB 2.077 40.074 38.000 -0.005 0.000 1.279 213 I HN 0.340 nan 8.210 nan 0.000 0.437 214 K N 6.103 126.503 120.400 -0.001 0.000 2.358 214 K HA 0.678 4.998 4.320 0.001 0.000 0.260 214 K C -1.704 174.888 176.600 -0.012 0.000 0.956 214 K CA -0.719 55.565 56.287 -0.006 0.000 0.834 214 K CB 1.922 34.421 32.500 -0.001 0.000 1.102 214 K HN 0.855 nan 8.250 nan 0.000 0.431 215 I N 3.189 123.746 120.570 -0.022 0.000 2.599 215 I HA 0.294 4.464 4.170 0.001 0.000 0.285 215 I C 0.022 176.113 176.117 -0.043 0.000 1.168 215 I CA 0.201 61.480 61.300 -0.034 0.000 1.060 215 I CB 1.430 39.402 38.000 -0.047 0.000 1.249 215 I HN 0.903 nan 8.210 nan 0.000 0.442 216 G N 4.370 113.148 108.800 -0.038 0.000 2.149 216 G HA2 -0.087 3.873 3.960 0.001 0.000 0.235 216 G HA3 -0.087 3.873 3.960 0.001 0.000 0.235 216 G C 1.003 175.889 174.900 -0.023 0.000 1.018 216 G CA 0.185 45.263 45.100 -0.037 0.000 0.728 216 G HN 2.008 nan 8.290 nan 0.000 0.508 217 G N -1.443 107.347 108.800 -0.017 0.000 2.179 217 G HA2 -0.070 3.891 3.960 0.001 0.000 0.260 217 G HA3 -0.070 3.891 3.960 0.001 0.000 0.260 217 G C 0.298 175.191 174.900 -0.011 0.000 0.977 217 G CA 1.514 46.608 45.100 -0.011 0.000 0.641 217 G HN 2.046 nan 8.290 nan 0.000 0.533 218 Q N -0.144 119.646 119.800 -0.016 0.000 2.377 218 Q HA 0.790 5.130 4.340 0.001 0.000 0.271 218 Q C -0.343 175.649 176.000 -0.014 0.000 1.077 218 Q CA -1.257 54.538 55.803 -0.015 0.000 0.820 218 Q CB 1.919 30.646 28.738 -0.018 0.000 1.347 218 Q HN 0.312 nan 8.270 nan 0.000 0.444 219 L N 3.185 124.402 121.223 -0.010 0.000 2.334 219 L HA 0.640 4.980 4.340 0.001 0.000 0.277 219 L C -0.016 176.848 176.870 -0.010 0.000 1.075 219 L CA -0.644 54.191 54.840 -0.008 0.000 0.804 219 L CB 0.887 42.944 42.059 -0.004 0.000 1.174 219 L HN 0.783 nan 8.230 nan 0.000 0.438 220 M N 0.947 120.541 119.600 -0.010 0.000 2.471 220 M HA 0.451 4.932 4.480 0.001 0.000 0.284 220 M C -1.269 175.026 176.300 -0.009 0.000 1.203 220 M CA -0.865 54.428 55.300 -0.012 0.000 0.915 220 M CB 2.326 34.915 32.600 -0.018 0.000 1.734 220 M HN 0.559 nan 8.290 nan 0.000 0.485 221 E N 1.765 121.961 120.200 -0.008 0.000 2.331 221 E HA 0.766 5.117 4.350 0.001 0.000 0.272 221 E C -0.966 175.629 176.600 -0.009 0.000 1.036 221 E CA -0.866 55.530 56.400 -0.006 0.000 0.864 221 E CB 1.493 31.191 29.700 -0.003 0.000 1.035 221 E HN 0.798 nan 8.360 nan 0.000 0.408 222 A N 2.997 125.812 122.820 -0.008 0.000 2.498 222 A HA 0.498 4.819 4.320 0.001 0.000 0.298 222 A C -1.333 176.244 177.584 -0.011 0.000 1.075 222 A CA -0.926 51.104 52.037 -0.012 0.000 0.714 222 A CB 1.463 20.454 19.000 -0.014 0.000 1.299 222 A HN 0.609 nan 8.150 nan 0.000 0.407 223 L N 1.788 123.003 121.223 -0.013 0.000 2.334 223 L HA 0.582 4.923 4.340 0.001 0.000 0.277 223 L C -0.512 176.348 176.870 -0.017 0.000 1.075 223 L CA -0.218 54.613 54.840 -0.015 0.000 0.804 223 L CB 0.667 42.716 42.059 -0.017 0.000 1.174 223 L HN 0.572 nan 8.230 nan 0.000 0.438 224 I N 4.508 125.067 120.570 -0.018 0.000 2.337 224 I HA 0.181 4.351 4.170 0.001 0.000 0.291 224 I C -0.485 175.618 176.117 -0.024 0.000 1.046 224 I CA 0.054 61.341 61.300 -0.021 0.000 1.324 224 I CB 0.624 38.611 38.000 -0.021 0.000 1.409 224 I HN 0.554 nan 8.210 nan 0.000 0.494 225 D N 5.351 125.737 120.400 -0.023 0.000 2.440 225 D HA 0.105 4.745 4.640 0.001 0.000 0.252 225 D C 1.069 177.355 176.300 -0.023 0.000 1.180 225 D CA -0.278 53.707 54.000 -0.025 0.000 0.894 225 D CB 1.484 42.269 40.800 -0.025 0.000 1.111 225 D HN 0.633 nan 8.370 nan 0.000 0.544 226 T N -0.342 114.198 114.554 -0.023 0.000 3.072 226 T HA 0.033 4.383 4.350 0.001 0.000 0.266 226 T C 1.617 176.307 174.700 -0.018 0.000 1.127 226 T CA 0.706 62.795 62.100 -0.018 0.000 1.107 226 T CB 0.217 69.077 68.868 -0.013 0.000 0.910 226 T HN 0.290 nan 8.240 nan 0.000 0.513 227 G N 0.731 109.517 108.800 -0.023 0.000 2.744 227 G HA2 0.484 4.444 3.960 0.001 0.000 0.211 227 G HA3 0.484 4.444 3.960 0.001 0.000 0.211 227 G C 0.582 175.467 174.900 -0.025 0.000 1.146 227 G CA 0.040 45.125 45.100 -0.025 0.000 0.787 227 G HN 0.792 nan 8.290 nan 0.000 0.534 228 A N 0.732 123.537 122.820 -0.023 0.000 2.320 228 A HA 0.462 4.783 4.320 0.001 0.000 0.287 228 A C 0.779 178.354 177.584 -0.015 0.000 1.181 228 A CA -0.366 51.658 52.037 -0.022 0.000 0.831 228 A CB 0.537 19.524 19.000 -0.022 0.000 1.102 228 A HN 0.119 nan 8.150 nan 0.000 0.513 229 D N 1.024 121.417 120.400 -0.012 0.000 2.269 229 D HA -0.021 4.619 4.640 0.001 0.000 0.208 229 D C -0.060 176.239 176.300 -0.001 0.000 0.963 229 D CA 1.291 55.288 54.000 -0.005 0.000 0.864 229 D CB 0.345 41.144 40.800 -0.001 0.000 0.936 229 D HN 0.667 nan 8.370 nan 0.000 0.505 230 D N -0.504 119.895 120.400 -0.002 0.000 2.531 230 D HA 0.208 4.848 4.640 0.001 0.000 0.244 230 D C -0.507 175.793 176.300 -0.001 0.000 1.090 230 D CA -0.428 53.575 54.000 0.004 0.000 0.989 230 D CB 1.586 42.394 40.800 0.012 0.000 1.433 230 D HN -0.308 nan 8.370 nan 0.000 0.492 231 T N 0.693 115.249 114.554 0.003 0.000 2.733 231 T HA 0.393 4.743 4.350 0.001 0.000 0.294 231 T C -0.084 174.617 174.700 0.000 0.000 0.956 231 T CA -0.471 61.628 62.100 -0.002 0.000 0.987 231 T CB 0.705 69.572 68.868 -0.001 0.000 0.920 231 T HN 0.070 nan 8.240 nan 0.000 0.470 232 V N 6.051 125.960 119.914 -0.007 0.000 2.350 232 V HA 0.449 4.569 4.120 0.001 0.000 0.285 232 V C -0.038 176.045 176.094 -0.018 0.000 1.014 232 V CA -0.827 61.468 62.300 -0.010 0.000 0.831 232 V CB 0.887 32.702 31.823 -0.012 0.000 1.000 232 V HN 0.738 nan 8.190 nan 0.000 0.433 233 L N 2.803 124.012 121.223 -0.023 0.000 2.358 233 L HA 0.578 4.918 4.340 0.001 0.000 0.268 233 L C 0.560 177.408 176.870 -0.037 0.000 1.032 233 L CA -0.814 54.007 54.840 -0.033 0.000 0.805 233 L CB 1.242 43.274 42.059 -0.045 0.000 1.253 233 L HN 0.533 nan 8.230 nan 0.000 0.452 234 E N 0.511 120.689 120.200 -0.036 0.000 2.392 234 E HA -0.003 4.348 4.350 0.001 0.000 0.264 234 E C -0.480 176.094 176.600 -0.043 0.000 1.024 234 E CA -0.317 56.062 56.400 -0.035 0.000 0.903 234 E CB 0.573 30.256 29.700 -0.029 0.000 0.963 234 E HN 0.301 nan 8.360 nan 0.000 0.432 235 E N 3.582 123.756 120.200 -0.043 0.000 3.250 235 E HA -0.139 4.211 4.350 0.001 0.000 0.244 235 E C -0.655 175.920 176.600 -0.043 0.000 0.931 235 E CA 1.071 57.441 56.400 -0.049 0.000 0.954 235 E CB -0.223 29.451 29.700 -0.043 0.000 0.894 235 E HN 0.433 nan 8.360 nan 0.000 0.560 236 M N 1.439 121.010 119.600 -0.050 0.000 3.084 236 M HA 0.500 4.980 4.480 0.001 0.000 0.273 236 M C -1.478 174.800 176.300 -0.036 0.000 1.242 236 M CA -1.011 54.263 55.300 -0.043 0.000 0.819 236 M CB 1.690 34.253 32.600 -0.062 0.000 1.625 236 M HN -0.035 nan 8.290 nan 0.000 0.493 237 D N 2.270 122.658 120.400 -0.021 0.000 2.303 237 D HA 0.644 5.284 4.640 0.001 0.000 0.236 237 D C -1.182 175.062 176.300 -0.093 0.000 1.068 237 D CA -0.171 53.846 54.000 0.029 0.000 0.830 237 D CB 2.103 42.959 40.800 0.095 0.000 1.109 237 D HN 0.495 nan 8.370 nan 0.000 0.496 238 L N 3.208 124.255 121.223 -0.294 0.000 2.334 238 L HA 0.375 4.715 4.340 0.001 0.000 0.272 238 L C -1.968 174.843 176.870 -0.097 0.000 1.020 238 L CA -1.947 52.667 54.840 -0.377 0.000 0.812 238 L CB 1.639 43.184 42.059 -0.856 0.000 1.264 238 L HN 0.109 nan 8.230 nan 0.000 0.439 239 P HA 0.164 nan 4.420 nan 0.000 0.263 239 P C -0.099 177.268 177.300 0.112 0.000 1.345 239 P CA 0.452 63.580 63.100 0.047 0.000 1.119 239 P CB 0.304 32.014 31.700 0.017 0.000 1.363 240 G N 2.868 111.798 108.800 0.216 0.000 2.343 240 G HA2 0.321 4.281 3.960 0.001 0.000 0.289 240 G HA3 0.321 4.281 3.960 0.001 0.000 0.289 240 G C -1.624 173.483 174.900 0.345 0.000 1.295 240 G CA -0.992 44.264 45.100 0.260 0.000 0.869 240 G HN 0.659 nan 8.290 nan 0.000 0.522 241 R N -0.639 119.992 120.500 0.219 0.000 2.750 241 R HA 0.792 5.132 4.340 0.001 0.000 0.281 241 R C -0.125 176.129 176.300 -0.077 0.000 0.972 241 R CA -1.061 55.068 56.100 0.048 0.000 0.912 241 R CB 2.032 32.288 30.300 -0.073 0.000 1.187 241 R HN 0.911 nan 8.270 nan 0.000 0.464 242 W N 0.878 121.905 121.300 -0.455 0.000 2.630 242 W HA 0.670 5.331 4.660 0.002 0.000 0.365 242 W C -1.247 175.118 176.519 -0.258 0.000 1.270 242 W CA -1.213 55.820 57.345 -0.520 0.000 1.291 242 W CB 0.308 29.226 29.460 -0.905 0.000 1.440 242 W HN 0.456 nan 8.180 nan 0.000 0.652 243 K N 0.757 121.290 120.400 0.222 0.000 2.482 243 K HA 0.462 4.782 4.320 0.001 0.000 0.257 243 K C -2.615 174.207 176.600 0.369 0.000 0.969 243 K CA -1.720 54.645 56.287 0.129 0.000 0.842 243 K CB 2.710 35.242 32.500 0.054 0.000 1.359 243 K HN 0.068 nan 8.250 nan 0.000 0.441 244 P HA 0.242 nan 4.420 nan 0.000 0.282 244 P C -1.485 175.895 177.300 0.134 0.000 1.249 244 P CA -0.418 62.844 63.100 0.269 0.000 0.806 244 P CB 1.275 33.103 31.700 0.214 0.000 0.984 245 K N 2.193 122.650 120.400 0.096 0.000 2.546 245 K HA 0.539 4.859 4.320 0.001 0.000 0.264 245 K C -1.459 175.180 176.600 0.064 0.000 0.937 245 K CA -0.765 55.564 56.287 0.069 0.000 0.833 245 K CB 1.937 34.476 32.500 0.064 0.000 1.378 245 K HN 0.387 nan 8.250 nan 0.000 0.432 246 I N 5.880 126.495 120.570 0.075 0.000 2.389 246 I HA 0.364 4.534 4.170 0.001 0.000 0.288 246 I C -0.113 176.107 176.117 0.172 0.000 0.999 246 I CA -0.963 60.404 61.300 0.111 0.000 1.129 246 I CB 1.394 39.440 38.000 0.076 0.000 1.288 246 I HN 0.507 nan 8.210 nan 0.000 0.444 247 I N 2.664 123.337 120.570 0.173 0.000 2.493 247 I HA 0.832 5.002 4.170 0.001 0.000 0.298 247 I C 0.129 176.297 176.117 0.084 0.000 0.998 247 I CA -0.637 60.739 61.300 0.127 0.000 1.137 247 I CB 1.908 39.934 38.000 0.043 0.000 1.310 247 I HN 0.524 nan 8.210 nan 0.000 0.445 248 G N 2.811 111.551 108.800 -0.100 0.000 2.379 248 G HA2 0.684 4.644 3.960 0.001 0.000 0.327 248 G HA3 0.684 4.644 3.960 0.001 0.000 0.327 248 G C -0.409 174.274 174.900 -0.363 0.000 1.145 248 G CA -0.504 44.230 45.100 -0.611 0.000 0.905 248 G HN 1.069 nan 8.290 nan 0.000 0.466 249 G N 0.148 108.722 108.800 -0.376 0.000 3.166 249 G HA2 0.534 4.494 3.960 0.001 0.000 0.267 249 G HA3 0.534 4.494 3.960 0.001 0.000 0.267 249 G C -0.685 174.093 174.900 -0.204 0.000 1.256 249 G CA -0.969 44.003 45.100 -0.214 0.000 0.859 249 G HN 0.650 nan 8.290 nan 0.000 0.590 250 I N 1.655 122.148 120.570 -0.129 0.000 2.396 250 I HA 0.363 4.533 4.170 0.001 0.000 0.289 250 I C 1.181 177.244 176.117 -0.090 0.000 1.056 250 I CA 1.032 62.271 61.300 -0.101 0.000 1.365 250 I CB 0.696 38.655 38.000 -0.069 0.000 1.407 250 I HN 0.956 nan 8.210 nan 0.000 0.509 251 G N 4.303 113.052 108.800 -0.085 0.000 2.326 251 G HA2 0.085 4.046 3.960 0.001 0.000 0.286 251 G HA3 0.085 4.046 3.960 0.001 0.000 0.286 251 G C 0.265 175.134 174.900 -0.051 0.000 1.096 251 G CA -0.053 45.015 45.100 -0.054 0.000 1.003 251 G HN 1.399 nan 8.290 nan 0.000 0.503 252 G N -1.833 106.913 108.800 -0.089 0.000 2.354 252 G HA2 0.449 4.410 3.960 0.001 0.000 0.582 252 G HA3 0.449 4.410 3.960 0.001 0.000 0.582 252 G C -0.735 174.058 174.900 -0.178 0.000 1.316 252 G CA -0.359 44.722 45.100 -0.031 0.000 0.995 252 G HN 1.114 nan 8.290 nan 0.000 0.573 253 F N -0.984 118.964 119.950 -0.003 0.000 2.561 253 F HA 0.792 5.320 4.527 0.000 0.000 0.321 253 F C 0.490 176.287 175.800 -0.005 0.000 1.065 253 F CA -0.823 57.175 58.000 -0.003 0.000 0.934 253 F CB 2.645 41.645 39.000 -0.001 0.000 1.215 253 F HN 0.406 nan 8.300 nan 0.000 0.471 254 V N 1.788 121.816 119.914 0.189 0.000 2.962 254 V HA 0.399 4.519 4.120 0.001 0.000 0.313 254 V C -0.907 175.242 176.094 0.090 0.000 1.099 254 V CA -1.227 61.132 62.300 0.099 0.000 0.971 254 V CB 2.421 34.266 31.823 0.038 0.000 1.028 254 V HN 0.613 nan 8.190 nan 0.000 0.430 255 K N 2.916 123.346 120.400 0.050 0.000 2.240 255 K HA 0.711 5.031 4.320 0.001 0.000 0.271 255 K C -0.929 175.664 176.600 -0.012 0.000 1.018 255 K CA -0.345 55.961 56.287 0.032 0.000 0.874 255 K CB 1.395 33.912 32.500 0.028 0.000 1.098 255 K HN 0.612 nan 8.250 nan 0.000 0.458 256 V N 1.050 120.952 119.914 -0.020 0.000 2.960 256 V HA 0.599 4.719 4.120 0.001 0.000 0.315 256 V C -0.612 175.397 176.094 -0.141 0.000 1.087 256 V CA -1.315 60.938 62.300 -0.079 0.000 0.982 256 V CB 1.666 33.468 31.823 -0.035 0.000 1.039 256 V HN 0.713 nan 8.190 nan 0.000 0.437 257 R N 1.946 122.263 120.500 -0.306 0.000 2.202 257 R HA 0.386 4.726 4.340 0.001 0.000 0.334 257 R C -0.307 175.908 176.300 -0.142 0.000 1.036 257 R CA -0.264 55.522 56.100 -0.524 0.000 0.878 257 R CB 1.132 30.713 30.300 -1.199 0.000 1.067 257 R HN 0.880 nan 8.270 nan 0.000 0.457 258 Q N 3.729 123.535 119.800 0.011 0.000 2.322 258 Q HA 0.139 4.479 4.340 0.001 0.000 0.256 258 Q C -1.377 174.680 176.000 0.095 0.000 0.960 258 Q CA -0.403 55.452 55.803 0.085 0.000 0.934 258 Q CB 0.622 29.413 28.738 0.090 0.000 1.200 258 Q HN 0.517 nan 8.270 nan 0.000 0.435 259 Y N 2.956 123.315 120.300 0.098 0.000 2.342 259 Y HA 0.260 4.809 4.550 -0.001 0.000 0.338 259 Y C -0.273 175.671 175.900 0.073 0.000 0.965 259 Y CA -0.736 57.431 58.100 0.112 0.000 1.159 259 Y CB 1.282 39.792 38.460 0.083 0.000 1.157 259 Y HN 0.637 nan 8.280 nan 0.000 0.486 260 D N 2.597 123.117 120.400 0.201 0.000 2.294 260 D HA 0.138 4.778 4.640 0.001 0.000 0.250 260 D C -0.186 176.181 176.300 0.111 0.000 1.058 260 D CA -0.103 53.973 54.000 0.127 0.000 0.950 260 D CB 0.698 41.549 40.800 0.085 0.000 1.158 260 D HN 0.399 nan 8.370 nan 0.000 0.453 261 Q N 0.022 119.868 119.800 0.077 0.000 2.423 261 Q HA -0.188 4.152 4.340 0.001 0.000 0.332 261 Q C -0.490 175.545 176.000 0.059 0.000 1.355 261 Q CA 0.686 56.525 55.803 0.058 0.000 0.947 261 Q CB -1.364 27.404 28.738 0.049 0.000 1.189 261 Q HN 0.411 nan 8.270 nan 0.000 0.418 262 I N 2.372 122.977 120.570 0.058 0.000 2.365 262 I HA 0.239 4.410 4.170 0.001 0.000 0.291 262 I C -1.686 174.443 176.117 0.020 0.000 1.004 262 I CA -2.167 59.156 61.300 0.038 0.000 1.311 262 I CB 1.291 39.305 38.000 0.023 0.000 1.401 262 I HN -0.031 nan 8.210 nan 0.000 0.491 263 P HA 0.373 nan 4.420 nan 0.000 0.287 263 P C -0.768 176.534 177.300 0.002 0.000 1.307 263 P CA -0.223 62.884 63.100 0.011 0.000 0.777 263 P CB 1.718 33.425 31.700 0.012 0.000 0.883 264 I N 1.881 122.454 120.570 0.006 0.000 2.533 264 I HA 0.312 4.482 4.170 0.001 0.000 0.290 264 I C -0.676 175.450 176.117 0.015 0.000 1.056 264 I CA -1.097 60.204 61.300 0.003 0.000 1.057 264 I CB 2.593 40.591 38.000 -0.004 0.000 1.240 264 I HN 0.151 nan 8.210 nan 0.000 0.423 265 E N 7.556 127.766 120.200 0.017 0.000 1.993 265 E HA 0.383 4.733 4.350 0.001 0.000 0.271 265 E C -0.891 175.733 176.600 0.040 0.000 1.008 265 E CA -0.339 56.081 56.400 0.032 0.000 0.814 265 E CB 0.724 30.438 29.700 0.023 0.000 1.098 265 E HN 0.454 nan 8.360 nan 0.000 0.407 266 I N 3.292 123.894 120.570 0.055 0.000 2.281 266 I HA 0.074 4.244 4.170 0.001 0.000 0.293 266 I C 0.121 176.302 176.117 0.106 0.000 1.085 266 I CA -0.590 60.739 61.300 0.048 0.000 1.257 266 I CB 0.627 38.632 38.000 0.008 0.000 1.430 266 I HN 0.656 nan 8.210 nan 0.000 0.489 267 C N 5.861 125.214 119.300 0.088 0.000 4.056 267 C HA -0.171 4.289 4.460 0.001 0.000 0.302 267 C C 1.629 176.708 174.990 0.149 0.000 1.356 267 C CA 0.783 59.868 59.018 0.112 0.000 2.074 267 C CB -2.219 25.593 27.740 0.120 0.000 1.328 267 C HN 1.263 nan 8.230 nan 0.000 0.684 268 G N -0.692 108.151 108.800 0.072 0.000 2.454 268 G HA2 -0.230 3.731 3.960 0.001 0.000 0.225 268 G HA3 -0.230 3.731 3.960 0.001 0.000 0.225 268 G C -0.019 174.864 174.900 -0.028 0.000 1.138 268 G CA 0.403 45.495 45.100 -0.012 0.000 0.667 268 G HN 0.963 nan 8.290 nan 0.000 0.512 269 H N 1.819 120.889 119.070 -0.000 0.000 2.929 269 H HA 0.331 4.887 4.556 0.000 0.000 0.317 269 H C 0.363 175.690 175.328 -0.000 0.000 1.031 269 H CA 0.348 56.396 56.048 0.000 0.000 1.466 269 H CB 1.130 30.892 29.762 0.000 0.000 1.482 269 H HN 0.173 nan 8.280 nan 0.000 0.561 270 K N 3.600 124.059 120.400 0.097 0.000 2.234 270 K HA 0.301 4.621 4.320 0.001 0.000 0.282 270 K C -0.992 175.645 176.600 0.062 0.000 1.039 270 K CA -0.443 55.879 56.287 0.058 0.000 0.928 270 K CB 0.835 33.354 32.500 0.031 0.000 1.039 270 K HN 0.347 nan 8.250 nan 0.000 0.470 271 V N 5.264 125.204 119.914 0.045 0.000 3.078 271 V HA 0.547 4.667 4.120 0.001 0.000 0.311 271 V C -0.637 175.470 176.094 0.023 0.000 1.138 271 V CA -0.949 61.371 62.300 0.033 0.000 1.007 271 V CB 2.391 34.229 31.823 0.025 0.000 1.045 271 V HN 0.705 nan 8.190 nan 0.000 0.432 272 I N 1.758 122.340 120.570 0.021 0.000 2.533 272 I HA 0.833 5.003 4.170 0.001 0.000 0.290 272 I C 0.199 176.329 176.117 0.022 0.000 1.056 272 I CA 0.083 61.396 61.300 0.021 0.000 1.057 272 I CB 2.150 40.163 38.000 0.023 0.000 1.240 272 I HN 0.826 nan 8.210 nan 0.000 0.423 273 G N 2.775 111.591 108.800 0.026 0.000 2.488 273 G HA2 0.379 4.340 3.960 0.001 0.000 0.301 273 G HA3 0.379 4.340 3.960 0.001 0.000 0.301 273 G C -1.409 173.516 174.900 0.042 0.000 1.339 273 G CA -0.544 44.573 45.100 0.029 0.000 0.803 273 G HN 0.310 nan 8.290 nan 0.000 0.482 274 T N 0.608 115.190 114.554 0.046 0.000 2.794 274 T HA 0.481 4.831 4.350 0.001 0.000 0.296 274 T C 0.328 175.065 174.700 0.061 0.000 0.949 274 T CA 0.134 62.273 62.100 0.066 0.000 1.101 274 T CB 0.927 69.831 68.868 0.061 0.000 0.905 274 T HN 1.502 nan 8.240 nan 0.000 0.516 275 V N 3.592 123.556 119.914 0.084 0.000 2.540 275 V HA 0.709 4.829 4.120 0.001 0.000 0.302 275 V C -0.789 175.367 176.094 0.103 0.000 1.035 275 V CA -1.116 61.220 62.300 0.060 0.000 0.873 275 V CB 1.244 33.075 31.823 0.014 0.000 0.992 275 V HN 0.767 nan 8.190 nan 0.000 0.428 276 L N 5.052 126.314 121.223 0.065 0.000 2.343 276 L HA 0.755 5.095 4.340 0.001 0.000 0.275 276 L C -0.456 176.436 176.870 0.036 0.000 1.056 276 L CA -0.868 54.010 54.840 0.065 0.000 0.804 276 L CB 1.829 43.908 42.059 0.033 0.000 1.203 276 L HN 0.512 nan 8.230 nan 0.000 0.440 277 V N 1.426 121.356 119.914 0.027 0.000 2.487 277 V HA 0.915 5.035 4.120 0.001 0.000 0.298 277 V C 0.284 176.333 176.094 -0.075 0.000 1.028 277 V CA -0.169 62.118 62.300 -0.022 0.000 0.860 277 V CB 1.486 33.313 31.823 0.007 0.000 0.991 277 V HN 1.004 nan 8.190 nan 0.000 0.427 278 G N 4.910 113.673 108.800 -0.062 0.000 2.489 278 G HA2 0.501 4.461 3.960 0.001 0.000 0.305 278 G HA3 0.501 4.461 3.960 0.001 0.000 0.305 278 G C -3.153 171.721 174.900 -0.044 0.000 1.311 278 G CA -0.593 44.468 45.100 -0.064 0.000 0.813 278 G HN 0.404 nan 8.290 nan 0.000 0.480 279 P HA 0.206 nan 4.420 nan 0.000 0.237 279 P C -0.168 177.120 177.300 -0.020 0.000 1.788 279 P CA 0.380 63.466 63.100 -0.024 0.000 1.061 279 P CB 0.184 31.874 31.700 -0.017 0.000 1.967 280 T N 2.450 116.990 114.554 -0.023 0.000 2.867 280 T HA 0.366 4.716 4.350 0.001 0.000 0.282 280 T C -1.182 173.506 174.700 -0.020 0.000 1.000 280 T CA -2.325 59.762 62.100 -0.021 0.000 1.042 280 T CB 1.117 69.971 68.868 -0.023 0.000 0.973 280 T HN 0.057 nan 8.240 nan 0.000 0.465 281 P HA 0.076 nan 4.420 nan 0.000 0.220 281 P C 0.101 177.391 177.300 -0.016 0.000 1.148 281 P CA 0.684 63.774 63.100 -0.016 0.000 0.803 281 P CB 0.073 31.764 31.700 -0.016 0.000 0.782 282 T N -1.251 113.292 114.554 -0.018 0.000 2.894 282 T HA 0.289 4.639 4.350 0.001 0.000 0.309 282 T C -0.509 174.179 174.700 -0.019 0.000 1.208 282 T CA -0.920 61.169 62.100 -0.017 0.000 1.016 282 T CB 0.940 69.799 68.868 -0.016 0.000 1.192 282 T HN -0.194 nan 8.240 nan 0.000 0.491 283 N N 1.458 120.147 118.700 -0.019 0.000 2.452 283 N HA 0.340 5.080 4.740 0.001 0.000 0.266 283 N C -0.665 174.833 175.510 -0.019 0.000 1.175 283 N CA 0.002 53.040 53.050 -0.021 0.000 0.945 283 N CB 0.279 38.753 38.487 -0.021 0.000 1.063 283 N HN 0.536 nan 8.380 nan 0.000 0.472 284 I N 2.650 123.208 120.570 -0.020 0.000 2.474 284 I HA 0.392 4.563 4.170 0.001 0.000 0.294 284 I C 0.138 176.245 176.117 -0.017 0.000 1.005 284 I CA -0.695 60.594 61.300 -0.019 0.000 1.113 284 I CB 1.656 39.644 38.000 -0.020 0.000 1.289 284 I HN 0.206 nan 8.210 nan 0.000 0.436 285 I N 5.087 125.646 120.570 -0.018 0.000 2.359 285 I HA 0.360 4.530 4.170 0.001 0.000 0.284 285 I C 0.735 176.841 176.117 -0.018 0.000 1.018 285 I CA -0.169 61.121 61.300 -0.017 0.000 1.173 285 I CB 1.326 39.314 38.000 -0.019 0.000 1.326 285 I HN 0.669 nan 8.210 nan 0.000 0.462 286 G N 4.683 113.474 108.800 -0.014 0.000 2.525 286 G HA2 0.297 4.257 3.960 0.001 0.000 0.287 286 G HA3 0.297 4.257 3.960 0.001 0.000 0.287 286 G C 0.799 175.691 174.900 -0.014 0.000 1.350 286 G CA -0.475 44.617 45.100 -0.014 0.000 1.039 286 G HN 0.588 nan 8.290 nan 0.000 0.513 287 R N 0.197 120.690 120.500 -0.012 0.000 2.117 287 R HA -0.166 4.174 4.340 0.001 0.000 0.243 287 R C 2.475 178.769 176.300 -0.010 0.000 1.143 287 R CA 1.613 57.706 56.100 -0.012 0.000 0.968 287 R CB -0.325 29.970 30.300 -0.009 0.000 0.863 287 R HN 0.727 nan 8.270 nan 0.000 0.444 288 N N 1.399 120.096 118.700 -0.005 0.000 2.137 288 N HA -0.212 4.528 4.740 0.001 0.000 0.190 288 N C 1.566 177.074 175.510 -0.004 0.000 1.017 288 N CA 1.626 54.676 53.050 -0.001 0.000 0.859 288 N CB -0.360 38.131 38.487 0.006 0.000 1.002 288 N HN 0.316 nan 8.380 nan 0.000 0.428 289 L N -0.307 120.910 121.223 -0.009 0.000 2.408 289 L HA 0.206 4.546 4.340 0.001 0.000 0.215 289 L C 2.461 179.313 176.870 -0.030 0.000 1.081 289 L CA 0.031 54.862 54.840 -0.015 0.000 0.840 289 L CB -0.152 41.900 42.059 -0.013 0.000 1.002 289 L HN 0.018 nan 8.230 nan 0.000 0.468 290 L N 0.209 121.412 121.223 -0.032 0.000 2.083 290 L HA -0.171 4.170 4.340 0.001 0.000 0.209 290 L C 2.852 179.692 176.870 -0.051 0.000 1.083 290 L CA 1.889 56.700 54.840 -0.047 0.000 0.752 290 L CB -0.901 41.136 42.059 -0.037 0.000 0.899 290 L HN 0.445 nan 8.230 nan 0.000 0.433 291 T N -3.473 111.061 114.554 -0.034 0.000 2.788 291 T HA -0.204 4.146 4.350 0.001 0.000 0.268 291 T C 1.792 176.471 174.700 -0.035 0.000 1.044 291 T CA 0.794 62.877 62.100 -0.030 0.000 1.139 291 T CB -0.215 68.643 68.868 -0.017 0.000 0.867 291 T HN 0.244 nan 8.240 nan 0.000 0.454 292 Q N 1.283 121.063 119.800 -0.033 0.000 2.364 292 Q HA 0.126 4.466 4.340 0.001 0.000 0.207 292 Q C 2.361 178.329 176.000 -0.054 0.000 0.970 292 Q CA 1.003 56.789 55.803 -0.027 0.000 0.888 292 Q CB -0.471 28.260 28.738 -0.012 0.000 0.951 292 Q HN 0.919 nan 8.270 nan 0.000 0.469 293 I N -4.844 115.655 120.570 -0.120 0.000 3.883 293 I HA 0.393 4.564 4.170 0.001 0.000 0.326 293 I C 0.936 176.902 176.117 -0.251 0.000 1.283 293 I CA 0.536 61.664 61.300 -0.286 0.000 1.161 293 I CB 0.175 37.921 38.000 -0.423 0.000 1.012 293 I HN 0.084 nan 8.210 nan 0.000 0.421 294 G N 1.424 110.153 108.800 -0.119 0.000 2.137 294 G HA2 -0.291 3.669 3.960 0.001 0.000 0.237 294 G HA3 -0.291 3.669 3.960 0.001 0.000 0.237 294 G C 0.277 175.136 174.900 -0.069 0.000 1.002 294 G CA 0.019 45.076 45.100 -0.071 0.000 0.702 294 G HN 0.556 nan 8.290 nan 0.000 0.515 295 C N 2.375 121.627 119.300 -0.081 0.000 2.648 295 C HA 0.651 5.111 4.460 0.001 0.000 0.419 295 C C 1.289 176.257 174.990 -0.036 0.000 1.352 295 C CA 0.979 59.961 59.018 -0.059 0.000 1.816 295 C CB -0.907 26.796 27.740 -0.061 0.000 2.598 295 C HN 0.912 nan 8.230 nan 0.000 0.598 296 T N 4.982 119.520 114.554 -0.027 0.000 2.916 296 T HA 0.642 4.992 4.350 0.001 0.000 0.292 296 T C -0.858 173.837 174.700 -0.009 0.000 1.064 296 T CA -0.833 61.255 62.100 -0.021 0.000 1.011 296 T CB 1.154 70.006 68.868 -0.028 0.000 1.152 296 T HN 0.554 nan 8.240 nan 0.000 0.510 297 L N 2.050 123.273 121.223 0.000 0.000 2.313 297 L HA 0.554 4.894 4.340 0.001 0.000 0.283 297 L C -0.430 176.446 176.870 0.010 0.000 1.013 297 L CA -0.893 53.970 54.840 0.039 0.000 0.816 297 L CB 1.237 43.350 42.059 0.091 0.000 1.236 297 L HN 0.634 nan 8.230 nan 0.000 0.419 298 N N 4.091 122.811 118.700 0.034 0.000 2.258 298 N HA 0.691 5.431 4.740 0.001 0.000 0.299 298 N C -1.062 174.496 175.510 0.080 0.000 1.047 298 N CA -0.300 52.724 53.050 -0.044 0.000 0.814 298 N CB 2.803 41.269 38.487 -0.035 0.000 1.413 298 N HN 0.411 nan 8.380 nan 0.000 0.478 299 F N 0.000 119.941 119.950 -0.016 0.000 2.286 299 F HA 0.000 4.527 4.527 0.000 0.000 0.279 299 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 299 F CB 0.000 38.985 39.000 -0.026 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574