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 1fym_1_B DATA FIRST_RESID 193 DATA SEQUENCE ARPAFVNKLW SMVNDKSNEK FIHWSTSGES IVVPNRERFV QEVLPKYFKH DATA SEQUENCE SNFASFVRQL NMYGWHKVQD XXXXXXXXXX DSRWEFEN 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 193 A HA 0.000 nan 4.320 nan 0.000 0.244 193 A C 0.000 177.603 177.584 0.031 0.000 1.274 193 A CA 0.000 52.058 52.037 0.035 0.000 0.836 193 A CB 0.000 19.019 19.000 0.032 0.000 0.831 194 R N 1.999 122.509 120.500 0.017 0.000 2.248 194 R HA 0.464 4.804 4.340 -0.000 0.000 0.337 194 R C -2.545 173.725 176.300 -0.051 0.000 1.085 194 R CA -1.363 54.730 56.100 -0.013 0.000 0.934 194 R CB 0.047 30.346 30.300 -0.000 0.000 1.034 194 R HN 0.245 nan 8.270 nan 0.000 0.465 195 P HA -0.027 nan 4.420 nan 0.000 0.264 195 P C 0.072 177.266 177.300 -0.177 0.000 1.183 195 P CA 0.107 63.116 63.100 -0.150 0.000 0.763 195 P CB 1.074 32.519 31.700 -0.424 0.000 0.807 196 A N 3.221 125.999 122.820 -0.070 0.000 1.917 196 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 196 A C 1.886 179.416 177.584 -0.089 0.000 1.182 196 A CA 1.546 53.554 52.037 -0.049 0.000 0.633 196 A CB -1.585 17.429 19.000 0.024 0.000 0.819 196 A HN 0.625 nan 8.150 nan 0.000 0.448 197 F N 0.759 120.578 119.950 -0.218 0.000 2.095 197 F HA -0.190 4.337 4.527 -0.001 0.000 0.298 197 F C 2.247 177.823 175.800 -0.374 0.000 1.104 197 F CA 2.073 59.947 58.000 -0.211 0.000 1.232 197 F CB -0.340 38.562 39.000 -0.163 0.000 0.987 197 F HN 0.034 nan 8.300 nan 0.000 0.475 198 V N 0.913 120.498 119.914 -0.547 0.000 2.332 198 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 198 V C 2.225 177.789 176.094 -0.884 0.000 1.055 198 V CA 2.165 63.980 62.300 -0.808 0.000 1.038 198 V CB -0.867 30.507 31.823 -0.748 0.000 0.651 198 V HN 0.387 nan 8.190 nan 0.000 0.450 199 N N 0.300 118.693 118.700 -0.511 0.000 2.120 199 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 199 N C 1.863 177.251 175.510 -0.203 0.000 1.024 199 N CA 1.595 54.481 53.050 -0.274 0.000 0.852 199 N CB -0.337 38.078 38.487 -0.121 0.000 1.003 199 N HN 0.511 nan 8.380 nan 0.000 0.424 200 K N 0.688 120.916 120.400 -0.286 0.000 2.057 200 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 200 K C 1.989 178.348 176.600 -0.403 0.000 1.049 200 K CA 0.724 56.836 56.287 -0.292 0.000 0.931 200 K CB -0.257 32.054 32.500 -0.315 0.000 0.714 200 K HN 0.017 nan 8.250 nan 0.000 0.440 201 L N 0.360 121.242 121.223 -0.569 0.000 1.976 201 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 201 L C 1.849 178.693 176.870 -0.043 0.000 1.071 201 L CA 1.863 56.433 54.840 -0.451 0.000 0.746 201 L CB -0.742 40.923 42.059 -0.655 0.000 0.890 201 L HN 0.396 nan 8.230 nan 0.000 0.432 202 W N -0.394 120.801 121.300 -0.175 0.000 2.304 202 W HA -0.337 4.323 4.660 0.000 0.000 0.315 202 W C 2.645 179.142 176.519 -0.037 0.000 1.233 202 W CA 0.644 57.983 57.345 -0.010 0.000 1.261 202 W CB -0.604 28.893 29.460 0.062 0.000 1.150 202 W HN 0.217 nan 8.180 nan 0.000 0.494 203 S N 0.966 116.769 115.700 0.171 0.000 2.369 203 S HA -0.338 4.132 4.470 -0.000 0.000 0.225 203 S C 1.698 176.302 174.600 0.006 0.000 1.043 203 S CA 2.323 60.573 58.200 0.083 0.000 1.074 203 S CB -0.924 62.310 63.200 0.057 0.000 0.962 203 S HN 0.424 nan 8.310 nan 0.000 0.433 204 M N 1.169 120.622 119.600 -0.244 0.000 2.108 204 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 204 M C 1.921 178.171 176.300 -0.083 0.000 1.066 204 M CA 1.734 56.854 55.300 -0.300 0.000 1.107 204 M CB -0.986 31.147 32.600 -0.777 0.000 1.356 204 M HN 0.116 nan 8.290 nan 0.000 0.406 205 V N 1.942 121.783 119.914 -0.123 0.000 2.407 205 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 205 V C 2.012 178.067 176.094 -0.065 0.000 1.055 205 V CA 1.998 64.165 62.300 -0.221 0.000 1.049 205 V CB -1.307 30.166 31.823 -0.584 0.000 0.662 205 V HN 0.565 nan 8.190 nan 0.000 0.455 206 N N -0.750 117.997 118.700 0.078 0.000 2.376 206 N HA -0.023 4.717 4.740 -0.000 0.000 0.177 206 N C 0.869 176.450 175.510 0.117 0.000 1.024 206 N CA 0.346 53.490 53.050 0.156 0.000 0.893 206 N CB -0.276 38.321 38.487 0.183 0.000 0.980 206 N HN 0.462 nan 8.380 nan 0.000 0.439 207 D N 1.503 121.969 120.400 0.111 0.000 2.525 207 D HA -0.069 4.571 4.640 -0.000 0.000 0.235 207 D C 0.994 177.358 176.300 0.106 0.000 1.137 207 D CA 0.344 54.416 54.000 0.120 0.000 0.868 207 D CB 1.146 42.047 40.800 0.169 0.000 1.180 207 D HN 0.022 nan 8.370 nan 0.000 0.465 208 K N 1.346 121.798 120.400 0.087 0.000 2.097 208 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 208 K C 1.780 178.422 176.600 0.070 0.000 1.050 208 K CA 0.721 57.048 56.287 0.067 0.000 0.938 208 K CB 0.126 32.655 32.500 0.049 0.000 0.718 208 K HN 0.265 nan 8.250 nan 0.000 0.442 209 S N 1.449 117.204 115.700 0.092 0.000 2.469 209 S HA -0.056 4.413 4.470 -0.000 0.000 0.238 209 S C 0.858 175.559 174.600 0.168 0.000 0.998 209 S CA 1.008 59.275 58.200 0.111 0.000 0.957 209 S CB -0.136 63.132 63.200 0.113 0.000 0.764 209 S HN 0.392 nan 8.310 nan 0.000 0.514 210 N N 0.518 119.326 118.700 0.181 0.000 2.184 210 N HA 0.105 4.845 4.740 -0.000 0.000 0.206 210 N C 1.141 176.734 175.510 0.138 0.000 1.151 210 N CA 0.066 53.274 53.050 0.263 0.000 0.878 210 N CB 0.084 38.754 38.487 0.304 0.000 1.014 210 N HN 0.253 nan 8.380 nan 0.000 0.512 211 E N 2.322 122.559 120.200 0.063 0.000 2.147 211 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 211 E C 1.744 178.363 176.600 0.032 0.000 1.005 211 E CA 1.392 57.825 56.400 0.054 0.000 0.810 211 E CB 0.061 29.768 29.700 0.013 0.000 0.736 211 E HN 0.267 nan 8.360 nan 0.000 0.460 212 K N -1.308 118.974 120.400 -0.197 0.000 2.217 212 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 212 K C 1.293 177.683 176.600 -0.349 0.000 1.051 212 K CA 1.221 57.283 56.287 -0.376 0.000 0.952 212 K CB -0.062 31.999 32.500 -0.731 0.000 0.736 212 K HN 0.172 nan 8.250 nan 0.000 0.453 213 F N -0.007 120.022 119.950 0.132 0.000 2.437 213 F HA 0.313 4.840 4.527 0.002 0.000 0.288 213 F C 0.971 176.770 175.800 -0.001 0.000 1.085 213 F CA -0.099 57.977 58.000 0.127 0.000 1.430 213 F CB 0.445 39.586 39.000 0.235 0.000 1.120 213 F HN -0.148 nan 8.300 nan 0.000 0.556 214 I N 0.621 121.261 120.570 0.117 0.000 2.644 214 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 214 I C -1.243 174.798 176.117 -0.128 0.000 1.180 214 I CA -0.503 60.698 61.300 -0.166 0.000 1.040 214 I CB 1.555 39.413 38.000 -0.236 0.000 1.255 214 I HN 0.169 nan 8.210 nan 0.000 0.422 215 H N 2.622 121.598 119.070 -0.156 0.000 2.960 215 H HA 0.301 4.857 4.556 0.000 0.000 0.323 215 H C -1.990 173.203 175.328 -0.226 0.000 1.326 215 H CA -1.027 54.919 56.048 -0.171 0.000 1.124 215 H CB 0.643 30.384 29.762 -0.036 0.000 1.853 215 H HN 0.552 nan 8.280 nan 0.000 0.536 216 W N 1.211 122.636 121.300 0.208 0.000 2.202 216 W HA 0.328 4.988 4.660 0.001 0.000 0.332 216 W C 1.153 177.793 176.519 0.202 0.000 1.263 216 W CA -0.053 57.369 57.345 0.129 0.000 1.223 216 W CB 1.321 30.806 29.460 0.042 0.000 1.128 216 W HN 0.504 nan 8.180 nan 0.000 0.573 217 S N 0.541 116.519 115.700 0.464 0.000 2.596 217 S HA -0.034 4.436 4.470 -0.000 0.000 0.260 217 S C 1.595 176.330 174.600 0.224 0.000 1.336 217 S CA 0.372 58.759 58.200 0.312 0.000 0.993 217 S CB 0.659 64.018 63.200 0.264 0.000 0.923 217 S HN 0.622 nan 8.310 nan 0.000 0.567 218 T N 0.183 114.825 114.554 0.147 0.000 2.867 218 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 218 T C 1.834 176.578 174.700 0.073 0.000 1.057 218 T CA 1.493 63.645 62.100 0.087 0.000 1.136 218 T CB -0.766 68.138 68.868 0.059 0.000 0.874 218 T HN 0.646 nan 8.240 nan 0.000 0.466 219 S N 0.473 116.227 115.700 0.090 0.000 2.458 219 S HA 0.424 4.894 4.470 -0.000 0.000 0.223 219 S C 2.126 176.768 174.600 0.070 0.000 1.019 219 S CA 0.522 58.763 58.200 0.069 0.000 0.937 219 S CB -0.598 62.647 63.200 0.075 0.000 0.788 219 S HN 1.238 nan 8.310 nan 0.000 0.511 220 G N 1.363 110.240 108.800 0.127 0.000 2.176 220 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 220 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 220 G C 0.540 175.548 174.900 0.181 0.000 0.979 220 G CA 0.419 45.589 45.100 0.116 0.000 0.641 220 G HN 0.575 nan 8.290 nan 0.000 0.530 221 E N 0.237 120.558 120.200 0.202 0.000 2.427 221 E HA 0.221 4.571 4.350 -0.000 0.000 0.196 221 E C 1.384 178.232 176.600 0.413 0.000 1.028 221 E CA 0.875 57.417 56.400 0.237 0.000 0.864 221 E CB 0.118 29.913 29.700 0.158 0.000 0.813 221 E HN 0.748 nan 8.360 nan 0.000 0.514 222 S N -0.436 115.544 115.700 0.468 0.000 2.661 222 S HA 0.550 5.020 4.470 -0.000 0.000 0.285 222 S C -0.626 174.240 174.600 0.442 0.000 1.138 222 S CA -1.000 57.522 58.200 0.536 0.000 0.855 222 S CB 1.491 64.904 63.200 0.356 0.000 1.136 222 S HN 0.016 nan 8.310 nan 0.000 0.484 223 I N 1.773 122.477 120.570 0.224 0.000 2.378 223 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 223 I C -1.071 175.046 176.117 -0.001 0.000 0.992 223 I CA -1.008 60.215 61.300 -0.129 0.000 1.154 223 I CB 1.888 39.633 38.000 -0.425 0.000 1.315 223 I HN 0.431 nan 8.210 nan 0.000 0.448 224 V N 7.184 127.007 119.914 -0.152 0.000 2.459 224 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 224 V C -0.057 175.825 176.094 -0.353 0.000 1.029 224 V CA -0.688 61.488 62.300 -0.207 0.000 0.874 224 V CB 2.053 33.748 31.823 -0.214 0.000 0.985 224 V HN 0.398 nan 8.190 nan 0.000 0.438 225 V N 7.564 127.383 119.914 -0.157 0.000 2.284 225 V HA 0.253 4.373 4.120 -0.000 0.000 0.274 225 V C -1.601 174.481 176.094 -0.019 0.000 1.023 225 V CA -1.267 60.948 62.300 -0.142 0.000 0.808 225 V CB 1.551 33.334 31.823 -0.067 0.000 1.035 225 V HN 0.728 nan 8.190 nan 0.000 0.445 226 P HA -0.110 nan 4.420 nan 0.000 0.216 226 P C 0.464 177.820 177.300 0.094 0.000 1.150 226 P CA 1.266 64.399 63.100 0.055 0.000 0.843 226 P CB 0.232 31.986 31.700 0.090 0.000 0.787 227 N N -1.725 117.050 118.700 0.125 0.000 2.581 227 N HA 0.090 4.830 4.740 -0.000 0.000 0.279 227 N C 0.669 176.236 175.510 0.095 0.000 1.124 227 N CA -0.408 52.714 53.050 0.119 0.000 0.833 227 N CB 0.805 39.379 38.487 0.146 0.000 1.338 227 N HN -0.267 nan 8.380 nan 0.000 0.533 228 R N 2.643 123.140 120.500 -0.004 0.000 2.112 228 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 228 R C 0.975 177.172 176.300 -0.171 0.000 1.137 228 R CA 1.949 57.902 56.100 -0.244 0.000 0.944 228 R CB 0.111 30.099 30.300 -0.521 0.000 0.857 228 R HN 0.623 nan 8.270 nan 0.000 0.435 229 E N -0.319 119.813 120.200 -0.114 0.000 2.058 229 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 229 E C 2.273 178.828 176.600 -0.076 0.000 0.997 229 E CA 1.303 57.648 56.400 -0.092 0.000 0.801 229 E CB -0.042 29.627 29.700 -0.053 0.000 0.746 229 E HN 0.395 nan 8.360 nan 0.000 0.450 230 R N -0.099 120.393 120.500 -0.013 0.000 2.096 230 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 230 R C 2.316 178.470 176.300 -0.244 0.000 1.127 230 R CA 0.985 57.047 56.100 -0.063 0.000 0.968 230 R CB -0.454 29.958 30.300 0.186 0.000 0.861 230 R HN 0.193 nan 8.270 nan 0.000 0.440 231 F N 1.510 121.347 119.950 -0.188 0.000 2.102 231 F HA -0.165 4.363 4.527 0.002 0.000 0.298 231 F C 2.110 177.779 175.800 -0.218 0.000 1.105 231 F CA 1.127 59.010 58.000 -0.195 0.000 1.239 231 F CB -0.405 38.565 39.000 -0.050 0.000 0.991 231 F HN -0.309 nan 8.300 nan 0.000 0.474 232 V N 0.477 120.210 119.914 -0.301 0.000 2.490 232 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 232 V C 2.364 178.273 176.094 -0.308 0.000 1.061 232 V CA 2.255 64.355 62.300 -0.333 0.000 1.064 232 V CB -0.727 31.010 31.823 -0.143 0.000 0.670 232 V HN 0.525 nan 8.190 nan 0.000 0.461 233 Q N -0.399 119.232 119.800 -0.282 0.000 2.089 233 Q HA -0.160 4.180 4.340 -0.000 0.000 0.195 233 Q C 2.141 177.963 176.000 -0.296 0.000 0.963 233 Q CA 1.517 57.175 55.803 -0.241 0.000 0.834 233 Q CB 0.151 28.779 28.738 -0.184 0.000 0.906 233 Q HN 0.661 nan 8.270 nan 0.000 0.452 234 E N -0.726 119.200 120.200 -0.456 0.000 2.102 234 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 234 E C 1.901 178.279 176.600 -0.370 0.000 0.971 234 E CA 1.026 57.147 56.400 -0.465 0.000 0.821 234 E CB 0.384 29.613 29.700 -0.785 0.000 0.777 234 E HN 0.139 nan 8.360 nan 0.000 0.460 235 V N 0.802 120.445 119.914 -0.452 0.000 2.300 235 V HA -0.130 3.990 4.120 -0.000 0.000 0.241 235 V C 2.247 178.214 176.094 -0.212 0.000 1.034 235 V CA 1.025 63.181 62.300 -0.239 0.000 1.021 235 V CB -0.591 31.168 31.823 -0.106 0.000 0.662 235 V HN 0.208 nan 8.190 nan 0.000 0.458 236 L N 0.208 121.117 121.223 -0.524 0.000 2.051 236 L HA -0.194 4.146 4.340 -0.000 0.000 0.214 236 L C -0.102 176.783 176.870 0.026 0.000 1.076 236 L CA 2.036 56.743 54.840 -0.222 0.000 0.758 236 L CB -1.918 39.906 42.059 -0.391 0.000 0.890 236 L HN 0.357 nan 8.230 nan 0.000 0.433 237 P HA -0.161 nan 4.420 nan 0.000 0.223 237 P C 1.110 178.337 177.300 -0.122 0.000 1.144 237 P CA 1.300 64.356 63.100 -0.073 0.000 0.783 237 P CB 0.022 31.657 31.700 -0.109 0.000 0.771 238 K N -2.500 117.778 120.400 -0.204 0.000 2.314 238 K HA 0.023 4.343 4.320 -0.000 0.000 0.198 238 K C 1.179 177.406 176.600 -0.621 0.000 1.045 238 K CA 0.947 56.988 56.287 -0.411 0.000 0.988 238 K CB -0.034 32.145 32.500 -0.535 0.000 0.783 238 K HN 0.261 nan 8.250 nan 0.000 0.484 239 Y N -1.018 119.137 120.300 -0.241 0.000 2.535 239 Y HA 0.218 4.768 4.550 0.000 0.000 0.266 239 Y C 0.412 175.847 175.900 -0.776 0.000 1.088 239 Y CA -0.243 57.532 58.100 -0.542 0.000 1.285 239 Y CB 0.580 38.604 38.460 -0.726 0.000 1.166 239 Y HN -0.190 nan 8.280 nan 0.000 0.525 240 F N -0.108 119.886 119.950 0.074 0.000 2.603 240 F HA 0.353 4.879 4.527 -0.002 0.000 0.317 240 F C 0.964 176.746 175.800 -0.029 0.000 1.066 240 F CA -1.610 56.419 58.000 0.048 0.000 0.941 240 F CB 1.547 40.611 39.000 0.106 0.000 1.291 240 F HN -0.314 nan 8.300 nan 0.000 0.472 241 K N -0.410 120.059 120.400 0.114 0.000 2.067 241 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 241 K C 1.165 177.743 176.600 -0.036 0.000 1.048 241 K CA 1.364 57.624 56.287 -0.045 0.000 0.954 241 K CB -0.364 32.032 32.500 -0.175 0.000 0.737 241 K HN 0.698 nan 8.250 nan 0.000 0.444 242 H N 1.771 120.893 119.070 0.087 0.000 2.353 242 H HA -0.022 4.532 4.556 -0.003 0.000 0.300 242 H C 0.161 175.501 175.328 0.020 0.000 1.090 242 H CA 1.427 57.498 56.048 0.038 0.000 1.327 242 H CB -0.037 29.738 29.762 0.021 0.000 1.383 242 H HN 0.439 nan 8.280 nan 0.000 0.508 243 S N 1.291 117.086 115.700 0.159 0.000 3.292 243 S HA -0.244 4.226 4.470 -0.000 0.000 0.360 243 S C -0.522 174.077 174.600 -0.003 0.000 0.930 243 S CA 0.497 58.734 58.200 0.062 0.000 1.317 243 S CB -2.222 61.006 63.200 0.045 0.000 0.920 243 S HN 0.781 nan 8.310 nan 0.000 0.540 244 N N -0.364 118.332 118.700 -0.007 0.000 2.242 244 N HA 0.705 5.445 4.740 -0.000 0.000 0.292 244 N C 0.040 175.584 175.510 0.057 0.000 1.125 244 N CA -1.321 51.738 53.050 0.015 0.000 0.783 244 N CB 0.249 38.745 38.487 0.015 0.000 1.558 244 N HN 0.028 nan 8.380 nan 0.000 0.472 245 F N 1.257 121.161 119.950 -0.078 0.000 2.120 245 F HA -0.101 4.425 4.527 -0.001 0.000 0.300 245 F C 2.294 178.069 175.800 -0.043 0.000 1.095 245 F CA 2.023 59.995 58.000 -0.048 0.000 1.249 245 F CB -0.555 38.370 39.000 -0.124 0.000 0.995 245 F HN 0.783 nan 8.300 nan 0.000 0.480 246 A N -0.701 122.136 122.820 0.029 0.000 1.873 246 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 246 A C 2.425 179.919 177.584 -0.150 0.000 1.193 246 A CA 2.416 54.413 52.037 -0.066 0.000 0.629 246 A CB -1.363 17.622 19.000 -0.024 0.000 0.826 246 A HN 0.400 nan 8.150 nan 0.000 0.447 247 S N -1.159 114.462 115.700 -0.131 0.000 2.370 247 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 247 S C 1.681 176.128 174.600 -0.255 0.000 1.033 247 S CA 1.524 59.616 58.200 -0.179 0.000 1.011 247 S CB -0.560 62.554 63.200 -0.143 0.000 0.852 247 S HN 0.591 nan 8.310 nan 0.000 0.457 248 F N 2.574 122.276 119.950 -0.413 0.000 2.069 248 F HA -0.147 4.380 4.527 -0.001 0.000 0.298 248 F C 2.208 177.729 175.800 -0.465 0.000 1.113 248 F CA 1.169 58.902 58.000 -0.446 0.000 1.214 248 F CB -0.728 38.055 39.000 -0.363 0.000 0.978 248 F HN -0.029 nan 8.300 nan 0.000 0.474 249 V N 1.023 120.565 119.914 -0.619 0.000 2.490 249 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 249 V C 2.513 178.323 176.094 -0.474 0.000 1.061 249 V CA 1.988 63.903 62.300 -0.642 0.000 1.064 249 V CB -0.682 30.834 31.823 -0.511 0.000 0.670 249 V HN 0.297 nan 8.190 nan 0.000 0.461 250 R N -0.371 119.895 120.500 -0.391 0.000 2.062 250 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 250 R C 2.404 178.443 176.300 -0.435 0.000 1.136 250 R CA 1.491 57.393 56.100 -0.330 0.000 0.948 250 R CB -0.372 29.774 30.300 -0.257 0.000 0.845 250 R HN 0.566 nan 8.270 nan 0.000 0.430 251 Q N 0.553 120.014 119.800 -0.565 0.000 2.170 251 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 251 Q C 2.299 177.843 176.000 -0.759 0.000 0.976 251 Q CA 1.041 56.367 55.803 -0.794 0.000 0.858 251 Q CB -0.044 27.980 28.738 -1.191 0.000 0.907 251 Q HN 0.402 nan 8.270 nan 0.000 0.433 252 L N 0.693 121.505 121.223 -0.685 0.000 1.994 252 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 252 L C 1.974 178.734 176.870 -0.182 0.000 1.071 252 L CA 1.034 55.638 54.840 -0.394 0.000 0.745 252 L CB -0.491 41.125 42.059 -0.739 0.000 0.892 252 L HN 0.248 nan 8.230 nan 0.000 0.431 253 N N 0.048 118.542 118.700 -0.343 0.000 2.094 253 N HA -0.275 4.465 4.740 -0.000 0.000 0.191 253 N C 1.749 177.139 175.510 -0.200 0.000 1.023 253 N CA 1.545 54.359 53.050 -0.393 0.000 0.857 253 N CB -0.391 37.843 38.487 -0.421 0.000 1.013 253 N HN 0.286 nan 8.380 nan 0.000 0.426 254 M N -0.629 118.776 119.600 -0.325 0.000 2.195 254 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 254 M C 0.188 176.176 176.300 -0.519 0.000 1.066 254 M CA 1.641 56.656 55.300 -0.476 0.000 1.089 254 M CB -0.010 32.145 32.600 -0.743 0.000 1.377 254 M HN 0.117 nan 8.290 nan 0.000 0.411 255 Y N -0.405 119.874 120.300 -0.035 0.000 2.720 255 Y HA 0.448 4.997 4.550 -0.001 0.000 0.277 255 Y C 1.268 177.206 175.900 0.063 0.000 1.144 255 Y CA -0.044 58.086 58.100 0.050 0.000 1.221 255 Y CB -0.016 38.519 38.460 0.125 0.000 1.163 255 Y HN 0.428 nan 8.280 nan 0.000 0.537 256 G N -1.223 107.665 108.800 0.147 0.000 2.176 256 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.253 256 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.253 256 G C -0.148 174.836 174.900 0.141 0.000 0.979 256 G CA -0.398 44.762 45.100 0.099 0.000 0.641 256 G HN 0.378 nan 8.290 nan 0.000 0.530 257 W N 1.336 122.765 121.300 0.216 0.000 2.358 257 W HA 0.712 5.372 4.660 0.000 0.000 0.307 257 W C 0.555 177.156 176.519 0.135 0.000 1.203 257 W CA -0.377 57.088 57.345 0.200 0.000 1.279 257 W CB 0.487 29.972 29.460 0.042 0.000 1.264 257 W HN 0.211 nan 8.180 nan 0.000 0.474 258 H N 1.028 120.338 119.070 0.400 0.000 2.622 258 H HA 0.278 4.834 4.556 0.000 0.000 0.363 258 H C -0.237 175.350 175.328 0.431 0.000 1.151 258 H CA -1.354 54.909 56.048 0.358 0.000 1.184 258 H CB 1.520 31.388 29.762 0.178 0.000 1.643 258 H HN 0.219 nan 8.280 nan 0.000 0.531 259 K N 1.624 122.293 120.400 0.448 0.000 2.382 259 K HA 0.190 4.510 4.320 -0.000 0.000 0.275 259 K C -0.636 176.004 176.600 0.067 0.000 1.009 259 K CA -0.309 56.070 56.287 0.153 0.000 0.970 259 K CB 0.500 32.978 32.500 -0.037 0.000 0.934 259 K HN 0.330 nan 8.250 nan 0.000 0.479 260 V N 4.934 124.836 119.914 -0.020 0.000 2.508 260 V HA 0.019 4.139 4.120 -0.000 0.000 0.281 260 V C 0.300 176.349 176.094 -0.076 0.000 1.041 260 V CA -0.324 61.968 62.300 -0.013 0.000 1.016 260 V CB 1.009 32.830 31.823 -0.004 0.000 0.984 260 V HN 0.830 nan 8.190 nan 0.000 0.478 261 Q N 2.403 122.177 119.800 -0.044 0.000 2.432 261 Q HA 0.084 4.424 4.340 -0.000 0.000 0.264 261 Q C 0.058 176.016 176.000 -0.070 0.000 1.035 261 Q CA -0.012 55.755 55.803 -0.061 0.000 0.908 261 Q CB 0.453 29.173 28.738 -0.030 0.000 1.280 261 Q HN 0.741 nan 8.270 nan 0.000 0.455 274 S N 0.013 115.765 115.700 0.087 0.000 2.605 274 S HA 0.174 4.644 4.470 -0.000 0.000 0.217 274 S C 0.829 175.556 174.600 0.212 0.000 0.958 274 S CA -0.209 58.085 58.200 0.157 0.000 0.919 274 S CB 0.430 63.677 63.200 0.077 0.000 0.780 274 S HN 0.095 nan 8.310 nan 0.000 0.507 275 R N 0.699 121.275 120.500 0.126 0.000 2.229 275 R HA 0.337 4.677 4.340 -0.000 0.000 0.332 275 R C -1.968 174.344 176.300 0.020 0.000 0.989 275 R CA -0.497 55.658 56.100 0.092 0.000 0.842 275 R CB 0.428 30.734 30.300 0.010 0.000 1.119 275 R HN 0.338 nan 8.270 nan 0.000 0.456 276 W N 2.528 123.762 121.300 -0.110 0.000 2.606 276 W HA 0.375 5.036 4.660 0.002 0.000 0.332 276 W C -0.196 176.094 176.519 -0.383 0.000 1.052 276 W CA -0.511 56.692 57.345 -0.237 0.000 1.223 276 W CB 1.598 30.990 29.460 -0.114 0.000 1.383 276 W HN 0.486 nan 8.180 nan 0.000 0.524 277 E N 2.404 122.358 120.200 -0.410 0.000 2.260 277 E HA 0.455 4.805 4.350 -0.000 0.000 0.266 277 E C -1.708 174.691 176.600 -0.335 0.000 0.887 277 E CA -0.586 55.646 56.400 -0.279 0.000 0.777 277 E CB 1.109 30.744 29.700 -0.108 0.000 1.205 277 E HN 0.202 nan 8.360 nan 0.000 0.414 278 F N 2.536 122.626 119.950 0.233 0.000 2.469 278 F HA 0.433 4.960 4.527 -0.000 0.000 0.332 278 F C 0.337 176.472 175.800 0.559 0.000 1.103 278 F CA -0.678 57.538 58.000 0.361 0.000 0.979 278 F CB 1.590 40.787 39.000 0.328 0.000 1.137 278 F HN 0.367 nan 8.300 nan 0.000 0.463 279 E N 1.423 122.066 120.200 0.739 0.000 2.429 279 E HA 0.605 4.955 4.350 -0.000 0.000 0.276 279 E C -1.727 174.991 176.600 0.197 0.000 0.953 279 E CA -1.122 55.611 56.400 0.555 0.000 0.787 279 E CB 2.697 32.582 29.700 0.307 0.000 1.307 279 E HN 0.542 nan 8.360 nan 0.000 0.458 280 N N 0.000 118.562 118.700 -0.230 0.000 1.763 280 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 280 N CA 0.000 52.833 53.050 -0.361 0.000 0.885 280 N CB 0.000 37.955 38.487 -0.887 0.000 1.341 280 N HN 0.000 nan 8.380 nan 0.000 0.667