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 3jv5_1_B DATA FIRST_RESID 226 DATA SEQUENCE SNLKISRMDK TAGSVRGGDE VYLLCDKVQK DDIEVRFYED DENGWQAFGD DATA SEQUENCE FSPTDVHKQY AIVFRTPPYH KMKIERPVTV FLQLKRKRGG DVSDSKQFTY DATA SEQUENCE YPL 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 226 S HA 0.000 nan 4.470 nan 0.000 0.327 226 S C 0.000 174.599 174.600 -0.001 0.000 1.055 226 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 226 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 227 N N 0.678 119.377 118.700 -0.002 0.000 2.207 227 N HA 0.166 4.905 4.740 -0.001 0.000 0.182 227 N C 0.263 175.777 175.510 0.007 0.000 1.020 227 N CA 0.465 53.516 53.050 0.002 0.000 0.858 227 N CB 0.115 38.600 38.487 -0.002 0.000 0.991 227 N HN 0.435 nan 8.380 nan 0.000 0.427 228 L N 1.196 122.421 121.223 0.003 0.000 2.395 228 L HA 0.340 4.680 4.340 -0.001 0.000 0.269 228 L C -0.080 176.797 176.870 0.011 0.000 1.133 228 L CA -0.205 54.639 54.840 0.007 0.000 0.812 228 L CB 1.281 43.339 42.059 -0.001 0.000 1.125 228 L HN 0.063 nan 8.230 nan 0.000 0.452 229 K N 2.369 122.781 120.400 0.020 0.000 2.523 229 K HA 0.536 4.855 4.320 -0.001 0.000 0.257 229 K C -1.532 175.082 176.600 0.024 0.000 0.932 229 K CA -0.579 55.720 56.287 0.020 0.000 0.812 229 K CB 2.031 34.547 32.500 0.026 0.000 1.326 229 K HN 0.487 nan 8.250 nan 0.000 0.433 230 I N 3.422 124.003 120.570 0.017 0.000 2.307 230 I HA 0.110 4.279 4.170 -0.001 0.000 0.289 230 I C 0.769 176.903 176.117 0.028 0.000 1.021 230 I CA -0.165 61.147 61.300 0.020 0.000 1.224 230 I CB 1.811 39.816 38.000 0.009 0.000 1.376 230 I HN 0.718 nan 8.210 nan 0.000 0.470 231 S N 5.919 121.641 115.700 0.037 0.000 2.348 231 S HA 0.171 4.640 4.470 -0.001 0.000 0.219 231 S C 0.578 175.200 174.600 0.037 0.000 1.033 231 S CA 0.877 59.097 58.200 0.033 0.000 0.974 231 S CB 0.169 63.388 63.200 0.030 0.000 0.868 231 S HN 0.589 nan 8.310 nan 0.000 0.459 232 R N -0.827 119.703 120.500 0.049 0.000 2.680 232 R HA 0.542 4.881 4.340 -0.001 0.000 0.269 232 R C -1.590 174.758 176.300 0.080 0.000 1.026 232 R CA -0.310 55.824 56.100 0.056 0.000 0.889 232 R CB 1.546 31.874 30.300 0.048 0.000 1.241 232 R HN 0.135 nan 8.270 nan 0.000 0.463 233 M N 0.951 120.605 119.600 0.090 0.000 2.395 233 M HA 0.175 4.654 4.480 -0.001 0.000 0.307 233 M C 0.189 176.560 176.300 0.120 0.000 1.091 233 M CA -0.722 54.654 55.300 0.126 0.000 0.919 233 M CB 2.118 34.802 32.600 0.141 0.000 1.662 233 M HN 0.651 nan 8.290 nan 0.000 0.440 234 D N 2.591 123.081 120.400 0.149 0.000 2.126 234 D HA -0.136 4.503 4.640 -0.001 0.000 0.190 234 D C 0.014 176.368 176.300 0.090 0.000 1.001 234 D CA 1.843 55.913 54.000 0.116 0.000 0.841 234 D CB 0.500 41.415 40.800 0.192 0.000 0.949 234 D HN 0.585 nan 8.370 nan 0.000 0.446 235 K N -2.715 117.763 120.400 0.130 0.000 2.509 235 K HA 0.452 4.772 4.320 -0.001 0.000 0.266 235 K C -0.541 176.198 176.600 0.233 0.000 0.987 235 K CA -0.524 55.846 56.287 0.140 0.000 0.868 235 K CB 1.624 34.202 32.500 0.130 0.000 1.421 235 K HN -0.034 nan 8.250 nan 0.000 0.444 236 T N -2.700 111.979 114.554 0.208 0.000 3.275 236 T HA 0.526 4.876 4.350 -0.001 0.000 0.298 236 T C -0.028 174.682 174.700 0.017 0.000 0.988 236 T CA -0.053 62.205 62.100 0.264 0.000 0.936 236 T CB 0.321 69.272 68.868 0.139 0.000 1.159 236 T HN 0.788 nan 8.240 nan 0.000 0.519 237 A N -0.339 122.440 122.820 -0.067 0.000 2.599 237 A HA 1.016 5.335 4.320 -0.001 0.000 0.290 237 A C -0.279 177.194 177.584 -0.185 0.000 1.101 237 A CA -0.432 51.382 52.037 -0.372 0.000 0.674 237 A CB 1.283 20.196 19.000 -0.145 0.000 1.277 237 A HN 1.141 nan 8.150 nan 0.000 0.419 238 G N -0.887 107.822 108.800 -0.152 0.000 2.328 238 G HA2 0.596 4.555 3.960 -0.001 0.000 0.295 238 G HA3 0.596 4.555 3.960 -0.001 0.000 0.295 238 G C -0.413 174.601 174.900 0.189 0.000 1.413 238 G CA 0.282 45.425 45.100 0.072 0.000 0.817 238 G HN 1.890 nan 8.290 nan 0.000 0.546 239 S N -0.800 115.017 115.700 0.194 0.000 2.549 239 S HA 0.148 4.617 4.470 -0.001 0.000 0.286 239 S C 1.783 176.576 174.600 0.321 0.000 1.314 239 S CA 0.422 58.747 58.200 0.207 0.000 1.062 239 S CB 1.274 64.553 63.200 0.133 0.000 0.865 239 S HN 1.973 nan 8.310 nan 0.000 0.498 240 V N 6.316 126.376 119.914 0.243 0.000 2.828 240 V HA -0.135 3.985 4.120 -0.001 0.000 0.260 240 V C 2.056 178.199 176.094 0.082 0.000 1.101 240 V CA 2.077 64.449 62.300 0.121 0.000 1.123 240 V CB -0.736 31.056 31.823 -0.051 0.000 0.704 240 V HN 0.937 nan 8.190 nan 0.000 0.493 241 R N 0.696 121.269 120.500 0.121 0.000 2.280 241 R HA 0.313 4.652 4.340 -0.001 0.000 0.207 241 R C 1.333 177.715 176.300 0.136 0.000 1.043 241 R CA 0.571 56.727 56.100 0.094 0.000 1.006 241 R CB -0.545 29.800 30.300 0.076 0.000 0.885 241 R HN 0.707 nan 8.270 nan 0.000 0.467 242 G N -0.278 108.663 108.800 0.234 0.000 2.697 242 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.240 242 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.240 242 G C 0.655 175.639 174.900 0.139 0.000 1.346 242 G CA -0.094 45.150 45.100 0.240 0.000 0.887 242 G HN 0.650 nan 8.290 nan 0.000 0.569 243 G N -1.700 107.154 108.800 0.090 0.000 2.176 243 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.253 243 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.253 243 G C 0.078 174.996 174.900 0.030 0.000 0.979 243 G CA 1.115 46.247 45.100 0.054 0.000 0.641 243 G HN 1.247 nan 8.290 nan 0.000 0.530 244 D N 0.906 121.325 120.400 0.031 0.000 2.308 244 D HA 0.352 4.991 4.640 -0.001 0.000 0.251 244 D C 0.407 176.638 176.300 -0.116 0.000 1.127 244 D CA -0.006 53.996 54.000 0.004 0.000 0.876 244 D CB 1.426 42.274 40.800 0.081 0.000 1.176 244 D HN 0.550 nan 8.370 nan 0.000 0.446 245 E N 1.686 121.829 120.200 -0.096 0.000 2.229 245 E HA 0.339 4.688 4.350 -0.001 0.000 0.283 245 E C -1.263 175.238 176.600 -0.166 0.000 1.030 245 E CA -0.587 55.713 56.400 -0.166 0.000 0.836 245 E CB 0.920 30.596 29.700 -0.042 0.000 1.068 245 E HN 0.063 nan 8.360 nan 0.000 0.401 246 V N 5.063 124.732 119.914 -0.408 0.000 2.656 246 V HA 0.263 4.382 4.120 -0.001 0.000 0.307 246 V C -1.175 174.908 176.094 -0.019 0.000 1.051 246 V CA -0.853 61.319 62.300 -0.213 0.000 0.893 246 V CB 1.328 32.904 31.823 -0.413 0.000 0.999 246 V HN 0.626 nan 8.190 nan 0.000 0.426 247 Y N 4.185 124.493 120.300 0.013 0.000 2.320 247 Y HA 0.652 5.201 4.550 -0.001 0.000 0.334 247 Y C -0.033 175.937 175.900 0.117 0.000 1.055 247 Y CA -0.606 57.530 58.100 0.060 0.000 1.143 247 Y CB 1.616 40.087 38.460 0.018 0.000 1.193 247 Y HN 0.503 nan 8.280 nan 0.000 0.477 248 L N 5.262 126.608 121.223 0.206 0.000 2.376 248 L HA 0.537 4.876 4.340 -0.001 0.000 0.275 248 L C -1.573 175.360 176.870 0.104 0.000 0.987 248 L CA -0.611 54.320 54.840 0.152 0.000 0.828 248 L CB 0.853 42.973 42.059 0.100 0.000 1.249 248 L HN 0.543 nan 8.230 nan 0.000 0.409 249 L N 5.516 126.802 121.223 0.104 0.000 2.265 249 L HA 0.480 4.820 4.340 -0.001 0.000 0.288 249 L C -0.200 176.717 176.870 0.078 0.000 1.058 249 L CA -0.567 54.332 54.840 0.097 0.000 0.809 249 L CB 0.978 43.088 42.059 0.085 0.000 1.179 249 L HN 0.763 nan 8.230 nan 0.000 0.429 250 C N -0.212 119.148 119.300 0.100 0.000 3.154 250 C HA 0.637 5.096 4.460 -0.001 0.000 0.312 250 C C -0.141 174.956 174.990 0.178 0.000 1.349 250 C CA -1.060 58.015 59.018 0.096 0.000 1.518 250 C CB 1.748 29.521 27.740 0.055 0.000 1.934 250 C HN 0.674 nan 8.230 nan 0.000 0.462 251 D N 0.560 121.051 120.400 0.151 0.000 2.377 251 D HA 0.385 5.024 4.640 -0.001 0.000 0.245 251 D C -0.134 176.318 176.300 0.253 0.000 1.196 251 D CA 0.138 54.276 54.000 0.230 0.000 0.962 251 D CB 0.613 41.489 40.800 0.127 0.000 1.127 251 D HN 0.780 nan 8.370 nan 0.000 0.471 252 K N 0.197 120.784 120.400 0.311 0.000 2.579 252 K HA 0.090 4.409 4.320 -0.001 0.000 0.277 252 K C -1.060 175.478 176.600 -0.103 0.000 0.985 252 K CA 0.350 56.558 56.287 -0.133 0.000 1.088 252 K CB -0.170 32.295 32.500 -0.059 0.000 0.836 252 K HN 0.232 nan 8.250 nan 0.000 0.487 253 V N 0.960 120.764 119.914 -0.184 0.000 2.969 253 V HA 0.394 4.513 4.120 -0.001 0.000 0.304 253 V C -1.299 174.729 176.094 -0.110 0.000 1.192 253 V CA -1.153 61.088 62.300 -0.099 0.000 0.962 253 V CB 2.104 33.894 31.823 -0.055 0.000 1.045 253 V HN 0.638 nan 8.190 nan 0.000 0.428 254 Q N 2.901 122.660 119.800 -0.068 0.000 2.314 254 Q HA 0.267 4.606 4.340 -0.001 0.000 0.257 254 Q C 1.042 177.024 176.000 -0.029 0.000 0.975 254 Q CA -0.043 55.725 55.803 -0.058 0.000 0.933 254 Q CB 1.779 30.489 28.738 -0.047 0.000 1.195 254 Q HN 1.061 nan 8.270 nan 0.000 0.426 255 K N 0.953 121.339 120.400 -0.023 0.000 2.442 255 K HA -0.137 4.182 4.320 -0.001 0.000 0.199 255 K C 0.124 176.735 176.600 0.018 0.000 1.044 255 K CA 1.367 57.666 56.287 0.021 0.000 0.941 255 K CB 0.365 32.879 32.500 0.023 0.000 0.759 255 K HN 0.195 nan 8.250 nan 0.000 0.472 256 D N 0.435 120.827 120.400 -0.013 0.000 2.395 256 D HA 0.032 4.671 4.640 -0.001 0.000 0.213 256 D C -0.578 175.697 176.300 -0.042 0.000 1.110 256 D CA 0.319 54.300 54.000 -0.031 0.000 0.835 256 D CB 0.513 41.292 40.800 -0.035 0.000 0.965 256 D HN 0.273 nan 8.370 nan 0.000 0.505 257 D N 0.319 120.701 120.400 -0.031 0.000 2.992 257 D HA 0.191 4.830 4.640 -0.001 0.000 0.372 257 D C -1.232 175.052 176.300 -0.026 0.000 1.374 257 D CA -0.319 53.657 54.000 -0.040 0.000 0.769 257 D CB 0.062 40.839 40.800 -0.039 0.000 1.215 257 D HN -0.074 nan 8.370 nan 0.000 0.473 258 I N 0.823 121.391 120.570 -0.003 0.000 2.802 258 I HA 0.491 4.661 4.170 -0.001 0.000 0.298 258 I C -1.533 174.634 176.117 0.084 0.000 1.176 258 I CA -0.453 60.870 61.300 0.038 0.000 1.025 258 I CB 1.735 39.774 38.000 0.065 0.000 1.243 258 I HN 0.100 nan 8.210 nan 0.000 0.424 259 E N 5.356 125.605 120.200 0.081 0.000 2.433 259 E HA 0.650 4.999 4.350 -0.001 0.000 0.278 259 E C -1.779 174.924 176.600 0.172 0.000 0.976 259 E CA -1.011 55.460 56.400 0.120 0.000 0.793 259 E CB 2.296 31.921 29.700 -0.125 0.000 1.311 259 E HN 0.211 nan 8.360 nan 0.000 0.460 260 V N 1.538 121.615 119.914 0.272 0.000 2.304 260 V HA 0.349 4.468 4.120 -0.001 0.000 0.278 260 V C -0.129 176.230 176.094 0.441 0.000 1.018 260 V CA -0.635 61.763 62.300 0.162 0.000 0.814 260 V CB 0.842 32.552 31.823 -0.188 0.000 1.021 260 V HN 0.593 nan 8.190 nan 0.000 0.440 261 R N 4.264 124.977 120.500 0.355 0.000 2.254 261 R HA 0.509 4.848 4.340 -0.001 0.000 0.318 261 R C -1.430 175.015 176.300 0.243 0.000 1.031 261 R CA -0.414 55.868 56.100 0.304 0.000 0.905 261 R CB 0.660 31.102 30.300 0.236 0.000 1.050 261 R HN 0.423 nan 8.270 nan 0.000 0.456 262 F N 6.017 125.911 119.950 -0.094 0.000 2.415 262 F HA 0.355 4.882 4.527 -0.002 0.000 0.348 262 F C -0.378 175.312 175.800 -0.183 0.000 1.119 262 F CA -0.317 57.694 58.000 0.020 0.000 1.069 262 F CB 1.040 40.102 39.000 0.103 0.000 1.124 262 F HN 0.476 nan 8.300 nan 0.000 0.472 263 Y N -0.474 119.850 120.300 0.039 0.000 2.670 263 Y HA 0.721 5.270 4.550 -0.001 0.000 0.334 263 Y C -1.577 174.553 175.900 0.384 0.000 1.185 263 Y CA -1.763 56.347 58.100 0.016 0.000 1.053 263 Y CB 1.158 39.602 38.460 -0.027 0.000 1.298 263 Y HN 0.497 nan 8.280 nan 0.000 0.459 264 E N 0.800 121.262 120.200 0.438 0.000 2.222 264 E HA 0.194 4.544 4.350 -0.001 0.000 0.267 264 E C -1.706 175.101 176.600 0.346 0.000 0.884 264 E CA -1.026 55.548 56.400 0.290 0.000 0.764 264 E CB 2.222 32.169 29.700 0.412 0.000 1.169 264 E HN 0.619 nan 8.360 nan 0.000 0.413 265 D N 3.254 123.841 120.400 0.311 0.000 2.494 265 D HA 0.142 4.781 4.640 -0.001 0.000 0.217 265 D C -1.461 174.978 176.300 0.232 0.000 1.153 265 D CA -0.067 54.148 54.000 0.359 0.000 0.954 265 D CB -0.199 40.867 40.800 0.443 0.000 1.034 265 D HN 0.426 nan 8.370 nan 0.000 0.518 266 D N -0.337 120.180 120.400 0.196 0.000 2.648 266 D HA 0.121 4.760 4.640 -0.001 0.000 0.244 266 D C 0.746 177.113 176.300 0.111 0.000 1.244 266 D CA -0.689 53.392 54.000 0.135 0.000 0.772 266 D CB 0.592 41.462 40.800 0.116 0.000 1.379 266 D HN -0.180 nan 8.370 nan 0.000 0.428 267 E N 0.042 120.290 120.200 0.080 0.000 2.253 267 E HA -0.267 4.083 4.350 -0.001 0.000 0.202 267 E C 1.083 177.715 176.600 0.053 0.000 1.014 267 E CA 1.704 58.140 56.400 0.060 0.000 0.823 267 E CB -0.176 29.551 29.700 0.044 0.000 0.736 267 E HN 0.473 nan 8.360 nan 0.000 0.478 268 N N -1.045 117.687 118.700 0.055 0.000 2.300 268 N HA -0.009 4.730 4.740 -0.001 0.000 0.179 268 N C 0.639 176.185 175.510 0.059 0.000 1.016 268 N CA 1.187 54.256 53.050 0.032 0.000 0.876 268 N CB 0.071 38.555 38.487 -0.005 0.000 0.979 268 N HN 0.241 nan 8.380 nan 0.000 0.432 269 G N 0.074 108.941 108.800 0.111 0.000 2.273 269 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.280 269 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.280 269 G C -0.125 174.859 174.900 0.141 0.000 1.047 269 G CA 0.412 45.594 45.100 0.137 0.000 0.869 269 G HN 0.505 nan 8.290 nan 0.000 0.502 270 W N 0.684 121.974 121.300 -0.018 0.000 2.187 270 W HA 0.499 5.159 4.660 -0.001 0.000 0.348 270 W C 0.465 177.017 176.519 0.055 0.000 1.282 270 W CA 0.536 57.846 57.345 -0.058 0.000 1.271 270 W CB 0.520 29.876 29.460 -0.173 0.000 1.170 270 W HN 0.820 nan 8.180 nan 0.000 0.583 271 Q N 4.098 123.179 119.800 -1.198 0.000 2.378 271 Q HA 0.659 4.998 4.340 -0.001 0.000 0.262 271 Q C -1.975 173.275 176.000 -1.250 0.000 0.978 271 Q CA -0.961 54.097 55.803 -1.241 0.000 0.918 271 Q CB 1.187 29.546 28.738 -0.632 0.000 1.415 271 Q HN 0.760 nan 8.270 nan 0.000 0.409 272 A N 2.488 124.609 122.820 -1.167 0.000 2.485 272 A HA 0.939 5.259 4.320 -0.001 0.000 0.292 272 A C -1.701 175.516 177.584 -0.611 0.000 1.147 272 A CA -0.659 51.037 52.037 -0.568 0.000 0.750 272 A CB 1.302 20.266 19.000 -0.060 0.000 1.331 272 A HN 0.560 nan 8.150 nan 0.000 0.419 273 F N -0.377 119.569 119.950 -0.006 0.000 2.579 273 F HA 0.602 5.128 4.527 -0.001 0.000 0.324 273 F C 1.041 176.886 175.800 0.075 0.000 1.058 273 F CA -0.468 57.572 58.000 0.065 0.000 0.944 273 F CB 2.013 41.038 39.000 0.042 0.000 1.245 273 F HN 0.724 nan 8.300 nan 0.000 0.477 274 G N 0.894 109.975 108.800 0.468 0.000 2.361 274 G HA2 0.297 4.256 3.960 -0.001 0.000 0.260 274 G HA3 0.297 4.256 3.960 -0.001 0.000 0.260 274 G C -1.036 174.208 174.900 0.572 0.000 1.261 274 G CA -0.211 45.213 45.100 0.541 0.000 0.897 274 G HN 0.567 nan 8.290 nan 0.000 0.499 275 D N 1.549 122.245 120.400 0.494 0.000 2.256 275 D HA 0.600 5.240 4.640 -0.001 0.000 0.250 275 D C -0.183 176.441 176.300 0.540 0.000 1.093 275 D CA -0.055 54.145 54.000 0.333 0.000 0.882 275 D CB 0.407 41.324 40.800 0.195 0.000 1.185 275 D HN 0.407 nan 8.370 nan 0.000 0.437 276 F N -0.074 119.934 119.950 0.097 0.000 2.838 276 F HA 0.293 4.819 4.527 -0.002 0.000 0.327 276 F C -1.314 174.507 175.800 0.035 0.000 1.132 276 F CA -1.209 56.836 58.000 0.075 0.000 0.931 276 F CB -0.385 38.684 39.000 0.115 0.000 1.279 276 F HN 0.219 nan 8.300 nan 0.000 0.456 277 S N 0.163 115.924 115.700 0.102 0.000 2.745 277 S HA 0.742 5.211 4.470 -0.001 0.000 0.292 277 S C -2.405 172.266 174.600 0.118 0.000 1.133 277 S CA -1.384 56.811 58.200 -0.008 0.000 0.998 277 S CB 1.992 65.203 63.200 0.018 0.000 1.087 277 S HN 0.546 nan 8.310 nan 0.000 0.551 278 P HA -0.084 nan 4.420 nan 0.000 0.216 278 P C 1.314 178.681 177.300 0.112 0.000 1.153 278 P CA 1.620 64.769 63.100 0.083 0.000 0.858 278 P CB -0.466 31.248 31.700 0.023 0.000 0.789 279 T N -0.722 113.886 114.554 0.089 0.000 2.897 279 T HA -0.138 4.211 4.350 -0.001 0.000 0.271 279 T C 1.151 175.915 174.700 0.106 0.000 1.084 279 T CA 1.382 63.532 62.100 0.084 0.000 1.123 279 T CB -0.817 68.090 68.868 0.065 0.000 0.865 279 T HN 0.184 nan 8.240 nan 0.000 0.496 280 D N 0.786 121.271 120.400 0.143 0.000 2.347 280 D HA 0.042 4.681 4.640 -0.001 0.000 0.215 280 D C 0.365 176.710 176.300 0.075 0.000 0.976 280 D CA 0.255 54.320 54.000 0.108 0.000 0.884 280 D CB 0.049 40.941 40.800 0.154 0.000 0.915 280 D HN 0.224 nan 8.370 nan 0.000 0.526 281 V N 1.740 121.723 119.914 0.116 0.000 2.427 281 V HA 0.013 4.132 4.120 -0.001 0.000 0.268 281 V C 0.058 176.214 176.094 0.103 0.000 1.046 281 V CA -0.460 61.883 62.300 0.072 0.000 0.970 281 V CB 0.586 32.456 31.823 0.078 0.000 1.001 281 V HN 0.081 nan 8.190 nan 0.000 0.476 282 H N 6.741 125.813 119.070 0.003 0.000 2.668 282 H HA 0.272 4.827 4.556 -0.001 0.000 0.303 282 H C 0.840 176.193 175.328 0.042 0.000 1.074 282 H CA -0.372 55.695 56.048 0.031 0.000 1.406 282 H CB 0.438 30.230 29.762 0.049 0.000 1.442 282 H HN 0.542 nan 8.280 nan 0.000 0.482 283 K N 4.364 124.603 120.400 -0.267 0.000 2.884 283 K HA -0.364 3.955 4.320 -0.001 0.000 0.247 283 K C 0.143 176.632 176.600 -0.186 0.000 0.951 283 K CA 1.415 57.578 56.287 -0.207 0.000 0.706 283 K CB -1.352 31.014 32.500 -0.223 0.000 1.240 283 K HN 1.036 nan 8.250 nan 0.000 0.484 284 Q N -3.610 116.082 119.800 -0.180 0.000 2.362 284 Q HA -0.263 4.076 4.340 -0.001 0.000 0.220 284 Q C -0.186 175.577 176.000 -0.396 0.000 0.713 284 Q CA 1.862 57.480 55.803 -0.308 0.000 1.345 284 Q CB -1.467 26.989 28.738 -0.470 0.000 1.570 284 Q HN 0.544 nan 8.270 nan 0.000 0.701 285 Y N -1.491 118.817 120.300 0.013 0.000 2.707 285 Y HA 0.654 5.203 4.550 -0.002 0.000 0.249 285 Y C 0.423 176.358 175.900 0.058 0.000 1.166 285 Y CA 0.262 58.380 58.100 0.030 0.000 1.184 285 Y CB 1.465 39.944 38.460 0.032 0.000 1.240 285 Y HN 0.250 nan 8.280 nan 0.000 0.547 286 A N 0.256 123.183 122.820 0.177 0.000 2.599 286 A HA 0.781 5.100 4.320 -0.001 0.000 0.294 286 A C -1.750 175.852 177.584 0.030 0.000 1.055 286 A CA -0.505 51.610 52.037 0.130 0.000 0.683 286 A CB 0.864 19.983 19.000 0.197 0.000 1.278 286 A HN 0.132 nan 8.150 nan 0.000 0.412 287 I N 1.275 121.813 120.570 -0.052 0.000 2.512 287 I HA 0.414 4.584 4.170 -0.001 0.000 0.287 287 I C -0.928 175.097 176.117 -0.153 0.000 1.069 287 I CA -0.904 60.277 61.300 -0.198 0.000 1.056 287 I CB 2.194 39.938 38.000 -0.428 0.000 1.229 287 I HN 0.318 nan 8.210 nan 0.000 0.429 288 V N 7.167 126.944 119.914 -0.229 0.000 2.318 288 V HA 0.438 4.557 4.120 -0.001 0.000 0.271 288 V C -0.394 175.655 176.094 -0.076 0.000 1.030 288 V CA -0.355 61.761 62.300 -0.307 0.000 0.844 288 V CB 0.520 31.998 31.823 -0.575 0.000 1.015 288 V HN 0.549 nan 8.190 nan 0.000 0.460 289 F N 3.629 123.438 119.950 -0.234 0.000 2.664 289 F HA 0.931 5.457 4.527 -0.001 0.000 0.329 289 F C -0.649 175.161 175.800 0.017 0.000 1.090 289 F CA -2.212 55.749 58.000 -0.064 0.000 0.978 289 F CB 1.485 40.431 39.000 -0.091 0.000 1.378 289 F HN 0.180 nan 8.300 nan 0.000 0.495 290 R N 1.035 121.530 120.500 -0.008 0.000 2.387 290 R HA 0.467 4.806 4.340 -0.001 0.000 0.314 290 R C -0.485 175.783 176.300 -0.055 0.000 0.958 290 R CA -0.338 55.693 56.100 -0.115 0.000 0.846 290 R CB 1.193 31.508 30.300 0.025 0.000 1.147 290 R HN 1.023 nan 8.270 nan 0.000 0.447 291 T N 2.217 116.660 114.554 -0.186 0.000 2.855 291 T HA 0.315 4.664 4.350 -0.001 0.000 0.314 291 T C -2.004 172.641 174.700 -0.091 0.000 1.077 291 T CA -0.968 61.024 62.100 -0.181 0.000 1.095 291 T CB 0.815 69.634 68.868 -0.081 0.000 0.987 291 T HN 0.389 nan 8.240 nan 0.000 0.546 292 P HA 0.517 nan 4.420 nan 0.000 0.285 292 P C -2.894 174.535 177.300 0.215 0.000 1.285 292 P CA -2.332 60.770 63.100 0.005 0.000 0.854 292 P CB 0.966 32.625 31.700 -0.069 0.000 1.180 293 P HA 0.231 nan 4.420 nan 0.000 0.285 293 P C -0.757 176.578 177.300 0.059 0.000 1.269 293 P CA -0.468 62.718 63.100 0.144 0.000 0.844 293 P CB 0.745 32.496 31.700 0.085 0.000 1.094 294 Y N 1.998 121.974 120.300 -0.541 0.000 2.330 294 Y HA -0.008 4.541 4.550 -0.002 0.000 0.341 294 Y C 2.308 177.902 175.900 -0.509 0.000 1.278 294 Y CA 0.156 57.747 58.100 -0.848 0.000 1.453 294 Y CB 0.370 38.115 38.460 -1.192 0.000 1.342 294 Y HN 0.463 nan 8.280 nan 0.000 0.590 295 H N 0.647 119.044 119.070 -1.122 0.000 2.555 295 H HA 0.185 4.740 4.556 -0.001 0.000 0.269 295 H C -0.685 174.373 175.328 -0.449 0.000 0.988 295 H CA 0.385 56.044 56.048 -0.649 0.000 1.178 295 H CB 0.199 29.539 29.762 -0.703 0.000 1.373 295 H HN 0.143 nan 8.280 nan 0.000 0.588 296 K N 1.320 121.277 120.400 -0.738 0.000 2.613 296 K HA 0.223 4.542 4.320 -0.001 0.000 0.248 296 K C 0.543 177.038 176.600 -0.175 0.000 0.959 296 K CA -0.545 55.530 56.287 -0.353 0.000 0.855 296 K CB 2.079 34.357 32.500 -0.372 0.000 1.143 296 K HN 0.051 nan 8.250 nan 0.000 0.437 297 M N 0.620 120.151 119.600 -0.114 0.000 2.506 297 M HA 0.048 4.527 4.480 -0.001 0.000 0.260 297 M C 0.337 176.601 176.300 -0.059 0.000 1.104 297 M CA 0.818 56.074 55.300 -0.072 0.000 1.112 297 M CB -0.156 32.416 32.600 -0.047 0.000 1.401 297 M HN 0.121 nan 8.290 nan 0.000 0.473 298 K N 2.675 123.037 120.400 -0.063 0.000 2.535 298 K HA 0.400 4.719 4.320 -0.001 0.000 0.242 298 K C -0.088 176.475 176.600 -0.061 0.000 1.210 298 K CA -0.066 56.190 56.287 -0.051 0.000 1.178 298 K CB -0.166 32.309 32.500 -0.042 0.000 1.778 298 K HN 0.434 nan 8.250 nan 0.000 0.372 299 I N -2.176 118.350 120.570 -0.073 0.000 2.460 299 I HA 0.287 4.456 4.170 -0.001 0.000 0.298 299 I C 0.872 176.939 176.117 -0.084 0.000 0.989 299 I CA -0.620 60.626 61.300 -0.091 0.000 1.173 299 I CB 1.573 39.489 38.000 -0.141 0.000 1.338 299 I HN -0.047 nan 8.210 nan 0.000 0.456 300 E N 4.064 124.216 120.200 -0.079 0.000 2.051 300 E HA -0.026 4.323 4.350 -0.001 0.000 0.189 300 E C 0.568 177.118 176.600 -0.085 0.000 0.979 300 E CA 1.022 57.381 56.400 -0.067 0.000 0.803 300 E CB 0.013 29.680 29.700 -0.055 0.000 0.761 300 E HN 0.688 nan 8.360 nan 0.000 0.451 301 R N 0.883 121.312 120.500 -0.119 0.000 2.902 301 R HA 0.497 4.837 4.340 -0.001 0.000 0.258 301 R C -2.920 173.221 176.300 -0.265 0.000 1.071 301 R CA -2.352 53.654 56.100 -0.157 0.000 1.024 301 R CB -0.542 29.679 30.300 -0.131 0.000 1.184 301 R HN -0.285 nan 8.270 nan 0.000 0.492 302 P HA 0.125 nan 4.420 nan 0.000 0.271 302 P C -0.728 176.288 177.300 -0.472 0.000 1.220 302 P CA -0.315 62.380 63.100 -0.674 0.000 0.768 302 P CB 0.749 31.789 31.700 -1.099 0.000 0.848 303 V N 3.970 123.600 119.914 -0.474 0.000 2.435 303 V HA 0.315 4.434 4.120 -0.001 0.000 0.290 303 V C 0.446 176.332 176.094 -0.347 0.000 1.030 303 V CA -0.227 61.836 62.300 -0.394 0.000 0.881 303 V CB 1.782 33.289 31.823 -0.526 0.000 0.983 303 V HN 0.484 nan 8.190 nan 0.000 0.445 304 T N 4.707 119.102 114.554 -0.265 0.000 2.875 304 T HA 0.658 5.007 4.350 -0.001 0.000 0.284 304 T C -0.220 174.342 174.700 -0.231 0.000 0.995 304 T CA -0.266 61.695 62.100 -0.233 0.000 1.060 304 T CB 1.504 70.250 68.868 -0.203 0.000 0.967 304 T HN 0.790 nan 8.240 nan 0.000 0.476 305 V N 0.276 120.092 119.914 -0.163 0.000 3.167 305 V HA 0.847 4.966 4.120 -0.001 0.000 0.310 305 V C -1.607 174.327 176.094 -0.268 0.000 1.207 305 V CA -1.243 60.957 62.300 -0.166 0.000 1.059 305 V CB 1.632 33.698 31.823 0.405 0.000 1.079 305 V HN 0.612 nan 8.190 nan 0.000 0.446 306 F N 2.888 122.752 119.950 -0.143 0.000 2.432 306 F HA 0.897 5.423 4.527 -0.001 0.000 0.329 306 F C -0.086 175.546 175.800 -0.280 0.000 1.076 306 F CA -1.258 56.553 58.000 -0.315 0.000 1.018 306 F CB 1.866 40.444 39.000 -0.704 0.000 1.201 306 F HN 0.698 nan 8.300 nan 0.000 0.489 307 L N 2.050 123.287 121.223 0.024 0.000 2.493 307 L HA 0.652 4.991 4.340 -0.001 0.000 0.265 307 L C -1.312 175.548 176.870 -0.017 0.000 0.954 307 L CA -0.782 53.953 54.840 -0.175 0.000 0.844 307 L CB 1.322 42.862 42.059 -0.865 0.000 1.302 307 L HN 0.917 nan 8.230 nan 0.000 0.405 308 Q N 3.279 123.115 119.800 0.061 0.000 2.683 308 Q HA 0.818 5.157 4.340 -0.001 0.000 0.302 308 Q C -1.560 174.441 176.000 0.003 0.000 1.042 308 Q CA -1.162 54.669 55.803 0.048 0.000 0.773 308 Q CB 2.750 31.554 28.738 0.110 0.000 1.508 308 Q HN 0.713 nan 8.270 nan 0.000 0.459 309 L N 0.934 122.154 121.223 -0.005 0.000 2.331 309 L HA 0.690 5.029 4.340 -0.001 0.000 0.275 309 L C -0.710 176.162 176.870 0.004 0.000 1.022 309 L CA -0.807 54.027 54.840 -0.009 0.000 0.812 309 L CB 1.808 43.851 42.059 -0.026 0.000 1.257 309 L HN 0.814 nan 8.230 nan 0.000 0.435 310 K N 1.580 121.988 120.400 0.012 0.000 2.587 310 K HA 0.503 4.822 4.320 -0.001 0.000 0.276 310 K C -1.457 175.136 176.600 -0.011 0.000 0.956 310 K CA -1.065 55.221 56.287 -0.001 0.000 0.857 310 K CB 1.738 34.240 32.500 0.003 0.000 1.431 310 K HN 0.428 nan 8.250 nan 0.000 0.420 311 R N 2.043 122.529 120.500 -0.023 0.000 2.490 311 R HA 0.163 4.503 4.340 -0.001 0.000 0.280 311 R C 0.605 176.873 176.300 -0.052 0.000 1.077 311 R CA -0.490 55.590 56.100 -0.034 0.000 1.065 311 R CB 0.698 30.978 30.300 -0.032 0.000 1.003 311 R HN 0.609 nan 8.270 nan 0.000 0.470 312 K N 1.950 122.305 120.400 -0.075 0.000 2.436 312 K HA -0.311 4.009 4.320 -0.001 0.000 0.228 312 K C 1.740 178.288 176.600 -0.087 0.000 0.733 312 K CA 2.104 58.325 56.287 -0.110 0.000 0.930 312 K CB -0.171 32.260 32.500 -0.115 0.000 0.423 312 K HN 0.414 nan 8.250 nan 0.000 0.939 313 R N 0.832 121.287 120.500 -0.074 0.000 2.159 313 R HA -0.001 4.338 4.340 -0.001 0.000 0.237 313 R C 1.246 177.519 176.300 -0.044 0.000 1.131 313 R CA 0.905 56.972 56.100 -0.055 0.000 0.982 313 R CB -1.508 28.764 30.300 -0.047 0.000 0.868 313 R HN 0.486 nan 8.270 nan 0.000 0.453 314 G N 0.003 108.776 108.800 -0.045 0.000 2.752 314 G HA2 0.106 4.065 3.960 -0.001 0.000 0.226 314 G HA3 0.106 4.065 3.960 -0.001 0.000 0.226 314 G C 0.458 175.339 174.900 -0.032 0.000 1.185 314 G CA 0.340 45.419 45.100 -0.036 0.000 0.854 314 G HN 0.449 nan 8.290 nan 0.000 0.540 315 G N 0.368 109.151 108.800 -0.028 0.000 4.547 315 G HA2 0.406 4.365 3.960 -0.001 0.000 0.301 315 G HA3 0.406 4.365 3.960 -0.001 0.000 0.301 315 G C -0.359 174.526 174.900 -0.025 0.000 1.240 315 G CA -0.150 44.934 45.100 -0.027 0.000 0.970 315 G HN 0.600 nan 8.290 nan 0.000 0.574 316 D N 0.816 121.201 120.400 -0.025 0.000 2.787 316 D HA 0.531 5.170 4.640 -0.001 0.000 0.246 316 D C -0.407 175.879 176.300 -0.022 0.000 1.150 316 D CA -0.185 53.802 54.000 -0.022 0.000 0.864 316 D CB 2.906 43.695 40.800 -0.019 0.000 1.481 316 D HN 0.200 nan 8.370 nan 0.000 0.509 317 V N 0.193 120.094 119.914 -0.021 0.000 3.181 317 V HA 0.785 4.904 4.120 -0.001 0.000 0.308 317 V C -0.182 175.904 176.094 -0.013 0.000 1.214 317 V CA -0.840 61.448 62.300 -0.020 0.000 1.053 317 V CB 1.358 33.161 31.823 -0.033 0.000 1.069 317 V HN 0.546 nan 8.190 nan 0.000 0.441 318 S N 0.061 115.757 115.700 -0.008 0.000 2.687 318 S HA 0.536 5.005 4.470 -0.001 0.000 0.283 318 S C -0.320 174.278 174.600 -0.003 0.000 1.170 318 S CA -0.571 57.627 58.200 -0.004 0.000 1.008 318 S CB 1.250 64.449 63.200 -0.002 0.000 1.026 318 S HN 0.853 nan 8.310 nan 0.000 0.541 319 D N 1.591 121.989 120.400 -0.005 0.000 2.390 319 D HA 0.253 4.892 4.640 -0.001 0.000 0.236 319 D C -0.229 176.068 176.300 -0.005 0.000 1.189 319 D CA 0.488 54.480 54.000 -0.013 0.000 0.887 319 D CB 0.531 41.323 40.800 -0.014 0.000 1.198 319 D HN 0.555 nan 8.370 nan 0.000 0.444 320 S N 1.340 117.026 115.700 -0.023 0.000 2.437 320 S HA 0.329 4.798 4.470 -0.001 0.000 0.305 320 S C 0.225 174.819 174.600 -0.011 0.000 1.109 320 S CA -0.985 57.214 58.200 -0.002 0.000 1.099 320 S CB 1.673 64.870 63.200 -0.005 0.000 1.004 320 S HN 0.160 nan 8.310 nan 0.000 0.475 321 K N 2.098 122.524 120.400 0.043 0.000 2.177 321 K HA 0.431 4.750 4.320 -0.001 0.000 0.238 321 K C 0.086 176.790 176.600 0.172 0.000 1.015 321 K CA -0.619 55.715 56.287 0.079 0.000 0.922 321 K CB 0.667 33.203 32.500 0.059 0.000 1.127 321 K HN 0.627 nan 8.250 nan 0.000 0.469 322 Q N 0.274 120.185 119.800 0.185 0.000 2.222 322 Q HA 0.478 4.817 4.340 -0.001 0.000 0.252 322 Q C -1.129 174.983 176.000 0.187 0.000 0.926 322 Q CA -0.578 55.347 55.803 0.203 0.000 0.899 322 Q CB 1.256 30.086 28.738 0.154 0.000 1.250 322 Q HN 0.365 nan 8.270 nan 0.000 0.441 323 F N 1.213 121.136 119.950 -0.045 0.000 2.573 323 F HA 0.367 4.893 4.527 -0.001 0.000 0.316 323 F C -0.841 174.891 175.800 -0.114 0.000 1.148 323 F CA -0.520 57.438 58.000 -0.071 0.000 0.940 323 F CB 1.607 40.541 39.000 -0.109 0.000 1.214 323 F HN 0.500 nan 8.300 nan 0.000 0.448 324 T N 2.310 116.425 114.554 -0.731 0.000 2.867 324 T HA 0.564 4.913 4.350 -0.001 0.000 0.282 324 T C -1.189 173.027 174.700 -0.807 0.000 1.000 324 T CA -0.385 61.356 62.100 -0.599 0.000 1.042 324 T CB 1.161 69.846 68.868 -0.305 0.000 0.973 324 T HN 0.451 nan 8.240 nan 0.000 0.465 325 Y N 1.307 121.289 120.300 -0.529 0.000 2.360 325 Y HA 0.563 5.112 4.550 -0.001 0.000 0.337 325 Y C -0.465 175.192 175.900 -0.406 0.000 1.039 325 Y CA -0.920 56.958 58.100 -0.369 0.000 1.109 325 Y CB 1.343 39.537 38.460 -0.443 0.000 1.201 325 Y HN 0.653 nan 8.280 nan 0.000 0.458 326 Y N 3.539 123.813 120.300 -0.043 0.000 2.487 326 Y HA 0.442 4.991 4.550 -0.002 0.000 0.337 326 Y C -1.787 174.088 175.900 -0.041 0.000 1.076 326 Y CA -2.530 55.530 58.100 -0.067 0.000 1.115 326 Y CB 1.044 39.462 38.460 -0.070 0.000 1.235 326 Y HN 0.474 nan 8.280 nan 0.000 0.468 327 P HA 0.015 nan 4.420 nan 0.000 0.323 327 P C -1.045 176.281 177.300 0.043 0.000 1.374 327 P CA 0.410 63.519 63.100 0.015 0.000 0.798 327 P CB 0.413 32.111 31.700 -0.004 0.000 1.763 328 L N 0.000 121.238 121.223 0.024 0.000 2.949 328 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 328 L CA 0.000 54.854 54.840 0.024 0.000 0.813 328 L CB 0.000 42.067 42.059 0.013 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502