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 3jv4_1_F DATA FIRST_RESID 245 DATA SEQUENCE ASNLKIVRMD RTAGCVTGGE EIYLLCDKVQ KDDIQIRFYE EEENGGVWEG DATA SEQUENCE FGDFSPTDVH RQFAIVFKTP KYKDVNITKP ASVFVQLRRK SDLETSEPKP DATA SEQUENCE FLYYPEIKDK EE 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 245 A HA 0.000 nan 4.320 nan 0.000 0.244 245 A C 0.000 177.591 177.584 0.012 0.000 1.274 245 A CA 0.000 52.041 52.037 0.007 0.000 0.836 245 A CB 0.000 19.001 19.000 0.002 0.000 0.831 246 S N 0.704 116.411 115.700 0.012 0.000 2.355 246 S HA -0.131 4.339 4.470 0.000 0.000 0.222 246 S C 1.609 176.220 174.600 0.019 0.000 1.031 246 S CA 1.865 60.074 58.200 0.016 0.000 0.993 246 S CB -0.345 62.864 63.200 0.014 0.000 0.859 246 S HN 0.706 nan 8.310 nan 0.000 0.453 247 N N 0.803 119.511 118.700 0.014 0.000 2.289 247 N HA 0.059 4.799 4.740 0.000 0.000 0.184 247 N C 0.055 175.573 175.510 0.013 0.000 1.016 247 N CA 0.621 53.679 53.050 0.014 0.000 0.872 247 N CB -0.207 38.283 38.487 0.005 0.000 0.973 247 N HN 0.432 nan 8.380 nan 0.000 0.433 248 L N 0.287 121.517 121.223 0.012 0.000 2.334 248 L HA 0.450 4.790 4.340 0.000 0.000 0.276 248 L C 0.034 176.917 176.870 0.022 0.000 1.014 248 L CA -0.565 54.281 54.840 0.011 0.000 0.815 248 L CB 1.912 43.974 42.059 0.005 0.000 1.268 248 L HN -0.150 nan 8.230 nan 0.000 0.428 249 K N 3.181 123.598 120.400 0.028 0.000 2.561 249 K HA 0.454 4.774 4.320 0.000 0.000 0.254 249 K C -1.759 174.865 176.600 0.039 0.000 0.942 249 K CA -0.552 55.757 56.287 0.037 0.000 0.818 249 K CB 2.307 34.835 32.500 0.047 0.000 1.306 249 K HN 0.514 nan 8.250 nan 0.000 0.435 250 I N 4.894 125.484 120.570 0.033 0.000 2.365 250 I HA 0.100 4.270 4.170 0.000 0.000 0.291 250 I C 0.679 176.824 176.117 0.046 0.000 1.004 250 I CA -0.227 61.093 61.300 0.034 0.000 1.311 250 I CB 1.622 39.632 38.000 0.017 0.000 1.401 250 I HN 0.531 nan 8.210 nan 0.000 0.491 251 V N 6.323 126.272 119.914 0.059 0.000 2.806 251 V HA 0.256 4.376 4.120 0.000 0.000 0.239 251 V C 0.809 176.934 176.094 0.051 0.000 1.113 251 V CA 0.556 62.890 62.300 0.057 0.000 1.137 251 V CB -0.096 31.769 31.823 0.069 0.000 0.865 251 V HN 0.663 nan 8.190 nan 0.000 0.482 252 R N -0.983 119.556 120.500 0.066 0.000 2.831 252 R HA 0.806 5.146 4.340 0.000 0.000 0.266 252 R C -1.464 174.888 176.300 0.086 0.000 1.051 252 R CA -0.728 55.410 56.100 0.063 0.000 0.943 252 R CB 2.250 32.587 30.300 0.063 0.000 1.228 252 R HN 0.093 nan 8.270 nan 0.000 0.467 253 M N 1.571 121.217 119.600 0.076 0.000 2.298 253 M HA 0.059 4.540 4.480 0.000 0.000 0.255 253 M C -0.338 175.997 176.300 0.057 0.000 1.021 253 M CA -0.477 54.884 55.300 0.102 0.000 0.968 253 M CB 2.212 34.874 32.600 0.102 0.000 2.037 253 M HN 0.757 nan 8.290 nan 0.000 0.478 254 D N 1.872 122.314 120.400 0.069 0.000 2.265 254 D HA -0.110 4.530 4.640 0.000 0.000 0.208 254 D C 0.015 176.299 176.300 -0.028 0.000 0.977 254 D CA 1.479 55.479 54.000 -0.000 0.000 0.871 254 D CB 0.403 41.174 40.800 -0.048 0.000 0.925 254 D HN 0.345 nan 8.370 nan 0.000 0.485 255 R N -1.685 118.805 120.500 -0.018 0.000 2.774 255 R HA 0.398 4.738 4.340 0.000 0.000 0.272 255 R C 0.021 176.246 176.300 -0.124 0.000 1.000 255 R CA -0.079 55.975 56.100 -0.076 0.000 0.906 255 R CB 1.540 31.794 30.300 -0.076 0.000 1.227 255 R HN 0.148 nan 8.270 nan 0.000 0.468 256 T N -2.919 111.483 114.554 -0.254 0.000 3.209 256 T HA 0.546 4.896 4.350 0.000 0.000 0.295 256 T C 0.078 174.264 174.700 -0.856 0.000 0.977 256 T CA -0.184 61.669 62.100 -0.412 0.000 0.922 256 T CB 0.629 69.344 68.868 -0.256 0.000 1.152 256 T HN 0.624 nan 8.240 nan 0.000 0.527 257 A N -0.186 122.185 122.820 -0.748 0.000 2.549 257 A HA 0.953 5.273 4.320 0.000 0.000 0.297 257 A C -0.228 177.134 177.584 -0.369 0.000 1.061 257 A CA -0.419 51.183 52.037 -0.724 0.000 0.690 257 A CB 1.488 20.384 19.000 -0.173 0.000 1.287 257 A HN 0.753 nan 8.150 nan 0.000 0.402 258 G N -1.002 107.571 108.800 -0.378 0.000 2.687 258 G HA2 0.528 4.488 3.960 0.000 0.000 0.291 258 G HA3 0.528 4.488 3.960 0.000 0.000 0.291 258 G C -0.869 173.550 174.900 -0.801 0.000 1.420 258 G CA -0.053 44.888 45.100 -0.266 0.000 0.796 258 G HN 1.489 nan 8.290 nan 0.000 0.485 259 C N 0.071 119.082 119.300 -0.482 0.000 2.601 259 C HA 0.372 4.832 4.460 0.000 0.000 0.409 259 C C 2.215 177.202 174.990 -0.006 0.000 1.293 259 C CA -0.049 58.717 59.018 -0.420 0.000 2.101 259 C CB 0.586 28.254 27.740 -0.119 0.000 2.639 259 C HN 0.728 nan 8.230 nan 0.000 0.592 260 V N 4.964 124.878 119.914 0.001 0.000 2.688 260 V HA -0.132 3.988 4.120 0.000 0.000 0.256 260 V C 2.365 178.464 176.094 0.009 0.000 1.084 260 V CA 2.789 65.106 62.300 0.028 0.000 1.103 260 V CB -0.588 31.222 31.823 -0.023 0.000 0.688 260 V HN 1.127 nan 8.190 nan 0.000 0.480 261 T N -0.918 113.652 114.554 0.026 0.000 2.746 261 T HA 0.197 4.547 4.350 0.000 0.000 0.267 261 T C 0.926 175.653 174.700 0.046 0.000 1.039 261 T CA 1.588 63.705 62.100 0.028 0.000 1.142 261 T CB -0.570 68.315 68.868 0.028 0.000 0.866 261 T HN 1.295 nan 8.240 nan 0.000 0.444 262 G N -1.152 107.696 108.800 0.080 0.000 2.661 262 G HA2 0.368 4.328 3.960 0.000 0.000 0.685 262 G HA3 0.368 4.328 3.960 0.000 0.000 0.685 262 G C 0.457 175.392 174.900 0.059 0.000 1.298 262 G CA -0.310 44.846 45.100 0.093 0.000 0.855 262 G HN 1.399 nan 8.290 nan 0.000 0.560 263 G N -0.532 108.297 108.800 0.049 0.000 2.341 263 G HA2 0.186 4.146 3.960 0.000 0.000 0.278 263 G HA3 0.186 4.146 3.960 0.000 0.000 0.278 263 G C -0.144 174.769 174.900 0.022 0.000 1.111 263 G CA 1.180 46.301 45.100 0.036 0.000 0.982 263 G HN 1.204 nan 8.290 nan 0.000 0.502 264 E N -0.418 119.781 120.200 -0.001 0.000 2.238 264 E HA 0.442 4.792 4.350 0.000 0.000 0.267 264 E C -0.149 176.409 176.600 -0.070 0.000 0.887 264 E CA -0.862 55.529 56.400 -0.014 0.000 0.769 264 E CB 1.891 31.593 29.700 0.004 0.000 1.187 264 E HN 0.333 nan 8.360 nan 0.000 0.416 265 E N 2.829 123.009 120.200 -0.033 0.000 2.299 265 E HA 0.170 4.521 4.350 0.000 0.000 0.272 265 E C -0.863 175.710 176.600 -0.046 0.000 1.043 265 E CA 0.095 56.478 56.400 -0.027 0.000 0.895 265 E CB 0.513 30.259 29.700 0.076 0.000 1.011 265 E HN 0.360 nan 8.360 nan 0.000 0.432 266 I N 4.884 125.345 120.570 -0.183 0.000 2.466 266 I HA 0.180 4.351 4.170 0.000 0.000 0.289 266 I C -1.166 175.005 176.117 0.090 0.000 1.026 266 I CA -0.906 60.307 61.300 -0.144 0.000 1.078 266 I CB 1.124 38.834 38.000 -0.483 0.000 1.249 266 I HN 0.508 nan 8.210 nan 0.000 0.429 267 Y N 6.439 126.731 120.300 -0.013 0.000 2.326 267 Y HA 0.450 5.000 4.550 0.000 0.000 0.337 267 Y C -0.190 175.787 175.900 0.128 0.000 1.023 267 Y CA -0.503 57.638 58.100 0.067 0.000 1.143 267 Y CB 1.334 39.818 38.460 0.040 0.000 1.183 267 Y HN 0.360 nan 8.280 nan 0.000 0.485 268 L N 5.574 126.959 121.223 0.269 0.000 2.319 268 L HA 0.511 4.851 4.340 0.000 0.000 0.281 268 L C -1.413 175.547 176.870 0.151 0.000 1.005 268 L CA -0.600 54.368 54.840 0.212 0.000 0.828 268 L CB 0.682 42.863 42.059 0.203 0.000 1.227 268 L HN 0.533 nan 8.230 nan 0.000 0.415 269 L N 5.826 127.137 121.223 0.147 0.000 2.255 269 L HA 0.396 4.736 4.340 0.000 0.000 0.289 269 L C 0.050 176.997 176.870 0.127 0.000 1.046 269 L CA -0.589 54.338 54.840 0.145 0.000 0.816 269 L CB 0.682 42.822 42.059 0.136 0.000 1.197 269 L HN 0.750 nan 8.230 nan 0.000 0.427 270 C N -0.128 119.256 119.300 0.140 0.000 3.017 270 C HA 0.660 5.120 4.460 0.000 0.000 0.380 270 C C 0.473 175.596 174.990 0.223 0.000 1.583 270 C CA -0.788 58.304 59.018 0.123 0.000 1.616 270 C CB 1.476 29.244 27.740 0.047 0.000 2.145 270 C HN 0.730 nan 8.230 nan 0.000 0.466 271 D N -0.025 120.472 120.400 0.162 0.000 2.399 271 D HA 0.271 4.911 4.640 0.000 0.000 0.288 271 D C -0.363 175.855 176.300 -0.137 0.000 1.197 271 D CA -0.321 53.830 54.000 0.253 0.000 1.081 271 D CB 0.236 41.130 40.800 0.156 0.000 1.139 271 D HN 0.610 nan 8.370 nan 0.000 0.554 272 K N 0.381 120.645 120.400 -0.227 0.000 2.276 272 K HA 0.420 4.740 4.320 0.000 0.000 0.283 272 K C -1.096 175.294 176.600 -0.350 0.000 1.044 272 K CA -0.338 55.562 56.287 -0.645 0.000 0.944 272 K CB 0.389 32.697 32.500 -0.320 0.000 1.012 272 K HN 0.296 nan 8.250 nan 0.000 0.472 273 V N 0.252 119.937 119.914 -0.382 0.000 3.216 273 V HA 0.392 4.512 4.120 0.000 0.000 0.302 273 V C -1.662 174.344 176.094 -0.147 0.000 1.286 273 V CA -1.172 61.016 62.300 -0.186 0.000 1.048 273 V CB 1.924 33.678 31.823 -0.114 0.000 1.081 273 V HN 0.760 nan 8.190 nan 0.000 0.442 274 Q N 1.077 120.832 119.800 -0.075 0.000 2.333 274 Q HA 0.384 4.724 4.340 0.000 0.000 0.265 274 Q C 0.377 176.366 176.000 -0.018 0.000 0.989 274 Q CA -0.635 55.138 55.803 -0.050 0.000 0.842 274 Q CB 2.205 30.918 28.738 -0.041 0.000 1.262 274 Q HN 0.934 nan 8.270 nan 0.000 0.451 275 K N 0.705 121.101 120.400 -0.007 0.000 2.521 275 K HA -0.215 4.105 4.320 0.000 0.000 0.198 275 K C -0.027 176.559 176.600 -0.022 0.000 1.046 275 K CA 1.675 57.972 56.287 0.016 0.000 0.931 275 K CB 0.129 32.638 32.500 0.016 0.000 0.764 275 K HN 0.446 nan 8.250 nan 0.000 0.487 276 D N -0.443 119.938 120.400 -0.032 0.000 2.540 276 D HA 0.022 4.663 4.640 0.000 0.000 0.229 276 D C -0.165 176.107 176.300 -0.046 0.000 1.250 276 D CA 0.081 54.049 54.000 -0.054 0.000 0.817 276 D CB 0.606 41.377 40.800 -0.049 0.000 1.060 276 D HN 0.189 nan 8.370 nan 0.000 0.508 277 D N 0.706 121.090 120.400 -0.026 0.000 2.602 277 D HA 0.102 4.743 4.640 0.000 0.000 0.265 277 D C -0.670 175.635 176.300 0.010 0.000 1.454 277 D CA -0.252 53.737 54.000 -0.018 0.000 0.795 277 D CB 0.837 41.624 40.800 -0.020 0.000 1.140 277 D HN 0.030 nan 8.370 nan 0.000 0.486 278 I N 1.540 122.135 120.570 0.042 0.000 2.740 278 I HA 0.503 4.673 4.170 0.000 0.000 0.303 278 I C -1.512 174.735 176.117 0.217 0.000 1.044 278 I CA -0.522 60.840 61.300 0.103 0.000 1.064 278 I CB 1.607 39.672 38.000 0.107 0.000 1.249 278 I HN 0.031 nan 8.210 nan 0.000 0.433 279 Q N 6.466 126.407 119.800 0.235 0.000 2.391 279 Q HA 0.567 4.907 4.340 0.000 0.000 0.279 279 Q C -1.756 174.361 176.000 0.195 0.000 1.028 279 Q CA -0.822 55.195 55.803 0.356 0.000 0.836 279 Q CB 1.954 30.879 28.738 0.311 0.000 1.414 279 Q HN 0.606 nan 8.270 nan 0.000 0.397 280 I N 1.626 122.273 120.570 0.129 0.000 2.310 280 I HA 0.363 4.533 4.170 0.000 0.000 0.287 280 I C -0.039 176.099 176.117 0.036 0.000 1.073 280 I CA -0.533 60.692 61.300 -0.126 0.000 1.216 280 I CB 0.555 38.153 38.000 -0.670 0.000 1.415 280 I HN 0.422 nan 8.210 nan 0.000 0.480 281 R N 5.585 126.063 120.500 -0.037 0.000 2.216 281 R HA 0.397 4.737 4.340 0.000 0.000 0.332 281 R C -1.297 174.957 176.300 -0.078 0.000 1.056 281 R CA -0.473 55.491 56.100 -0.227 0.000 0.901 281 R CB 0.673 30.843 30.300 -0.217 0.000 1.039 281 R HN 0.268 nan 8.270 nan 0.000 0.456 282 F N 5.339 125.046 119.950 -0.406 0.000 2.408 282 F HA 0.318 4.845 4.527 0.000 0.000 0.344 282 F C 0.062 175.720 175.800 -0.237 0.000 1.112 282 F CA -0.421 57.435 58.000 -0.239 0.000 1.096 282 F CB 0.882 39.783 39.000 -0.164 0.000 1.129 282 F HN 0.423 nan 8.300 nan 0.000 0.486 283 Y N -0.240 120.088 120.300 0.048 0.000 2.655 283 Y HA 0.744 5.294 4.550 0.000 0.000 0.336 283 Y C -1.608 174.519 175.900 0.378 0.000 1.154 283 Y CA -1.574 56.572 58.100 0.075 0.000 1.055 283 Y CB 1.673 40.095 38.460 -0.064 0.000 1.295 283 Y HN 0.578 nan 8.280 nan 0.000 0.465 284 E N 0.888 121.450 120.200 0.604 0.000 2.311 284 E HA 0.219 4.569 4.350 0.000 0.000 0.281 284 E C -1.561 175.285 176.600 0.410 0.000 0.905 284 E CA -0.691 55.998 56.400 0.482 0.000 0.778 284 E CB 1.406 31.440 29.700 0.557 0.000 1.240 284 E HN 0.709 nan 8.360 nan 0.000 0.410 285 E N 3.815 124.197 120.200 0.304 0.000 1.842 285 E HA 0.060 4.410 4.350 0.000 0.000 0.278 285 E C -0.675 176.024 176.600 0.164 0.000 1.171 285 E CA 0.042 56.564 56.400 0.204 0.000 1.127 285 E CB 0.116 29.895 29.700 0.132 0.000 1.100 285 E HN 0.476 nan 8.360 nan 0.000 0.456 286 E N 3.113 123.414 120.200 0.169 0.000 2.568 286 E HA -0.157 4.193 4.350 0.000 0.000 0.262 286 E C 1.526 178.181 176.600 0.092 0.000 0.961 286 E CA 0.078 56.553 56.400 0.125 0.000 0.945 286 E CB 0.610 30.375 29.700 0.108 0.000 0.924 286 E HN 0.395 nan 8.360 nan 0.000 0.467 287 E N 4.016 124.264 120.200 0.080 0.000 2.340 287 E HA -0.411 3.939 4.350 0.000 0.000 0.246 287 E C 0.717 177.348 176.600 0.052 0.000 1.077 287 E CA 2.429 58.866 56.400 0.062 0.000 1.060 287 E CB -1.098 28.633 29.700 0.051 0.000 0.935 287 E HN 0.685 nan 8.360 nan 0.000 0.495 288 N N 1.400 120.128 118.700 0.046 0.000 2.168 288 N HA -0.011 4.729 4.740 0.000 0.000 0.241 288 N C 1.789 177.322 175.510 0.039 0.000 1.239 288 N CA 1.236 54.309 53.050 0.038 0.000 0.906 288 N CB -1.025 37.482 38.487 0.034 0.000 0.948 288 N HN 0.298 nan 8.380 nan 0.000 0.399 289 G N -1.992 106.828 108.800 0.034 0.000 2.492 289 G HA2 0.185 4.146 3.960 0.000 0.000 0.214 289 G HA3 0.185 4.146 3.960 0.000 0.000 0.214 289 G C 0.798 175.722 174.900 0.040 0.000 1.147 289 G CA 0.271 45.389 45.100 0.030 0.000 0.809 289 G HN 0.738 nan 8.290 nan 0.000 0.533 290 G N -0.656 108.174 108.800 0.049 0.000 2.707 290 G HA2 0.328 4.288 3.960 0.000 0.000 0.231 290 G HA3 0.328 4.288 3.960 0.000 0.000 0.231 290 G C -0.928 174.028 174.900 0.094 0.000 1.246 290 G CA 0.248 45.388 45.100 0.067 0.000 0.852 290 G HN 0.535 nan 8.290 nan 0.000 0.584 291 V N 1.493 121.477 119.914 0.116 0.000 2.817 291 V HA 0.447 4.567 4.120 0.000 0.000 0.303 291 V C -1.058 175.166 176.094 0.217 0.000 1.151 291 V CA -0.746 61.651 62.300 0.161 0.000 0.929 291 V CB 1.988 33.858 31.823 0.079 0.000 1.030 291 V HN 0.953 nan 8.190 nan 0.000 0.427 292 W N 5.087 126.447 121.300 0.100 0.000 2.578 292 W HA 0.790 5.450 4.660 0.000 0.000 0.346 292 W C -0.160 176.433 176.519 0.123 0.000 1.075 292 W CA -0.185 57.206 57.345 0.077 0.000 1.233 292 W CB 1.434 30.910 29.460 0.028 0.000 1.358 292 W HN 0.733 nan 8.180 nan 0.000 0.574 293 E N 3.114 122.573 120.200 -1.235 0.000 2.446 293 E HA 0.842 5.192 4.350 0.000 0.000 0.276 293 E C -0.995 174.537 176.600 -1.780 0.000 0.969 293 E CA -1.447 54.213 56.400 -1.233 0.000 0.800 293 E CB 1.876 31.254 29.700 -0.538 0.000 1.341 293 E HN 0.715 nan 8.360 nan 0.000 0.460 294 G N 0.635 108.706 108.800 -1.215 0.000 2.733 294 G HA2 0.518 4.478 3.960 0.000 0.000 0.297 294 G HA3 0.518 4.478 3.960 0.000 0.000 0.297 294 G C -1.889 172.677 174.900 -0.556 0.000 1.452 294 G CA -0.799 43.929 45.100 -0.620 0.000 0.940 294 G HN 0.243 nan 8.290 nan 0.000 0.547 295 F N 0.913 120.804 119.950 -0.099 0.000 2.469 295 F HA 0.634 5.161 4.527 0.000 0.000 0.332 295 F C 1.021 176.829 175.800 0.013 0.000 1.103 295 F CA -0.723 57.275 58.000 -0.003 0.000 0.979 295 F CB 2.286 41.298 39.000 0.021 0.000 1.137 295 F HN 0.649 nan 8.300 nan 0.000 0.463 296 G N 1.271 110.183 108.800 0.186 0.000 2.365 296 G HA2 0.197 4.157 3.960 0.000 0.000 0.249 296 G HA3 0.197 4.157 3.960 0.000 0.000 0.249 296 G C -0.851 174.343 174.900 0.490 0.000 1.288 296 G CA -0.319 44.957 45.100 0.294 0.000 0.887 296 G HN 0.682 nan 8.290 nan 0.000 0.524 297 D N 1.067 121.728 120.400 0.434 0.000 2.308 297 D HA 0.551 5.191 4.640 0.000 0.000 0.251 297 D C -0.326 176.319 176.300 0.575 0.000 1.127 297 D CA -0.014 54.217 54.000 0.385 0.000 0.876 297 D CB 0.287 41.217 40.800 0.216 0.000 1.176 297 D HN 0.364 nan 8.370 nan 0.000 0.446 298 F N 0.766 120.787 119.950 0.118 0.000 2.662 298 F HA 0.296 4.823 4.527 0.000 0.000 0.319 298 F C -1.110 174.725 175.800 0.060 0.000 1.079 298 F CA -1.389 56.674 58.000 0.105 0.000 1.062 298 F CB -0.384 38.708 39.000 0.153 0.000 1.299 298 F HN 0.188 nan 8.300 nan 0.000 0.487 299 S N 1.789 117.499 115.700 0.017 0.000 2.601 299 S HA 0.575 5.045 4.470 0.000 0.000 0.271 299 S C -2.241 172.322 174.600 -0.062 0.000 1.305 299 S CA -1.098 57.049 58.200 -0.089 0.000 1.022 299 S CB 1.592 64.786 63.200 -0.011 0.000 0.940 299 S HN 0.563 nan 8.310 nan 0.000 0.525 300 P HA -0.127 nan 4.420 nan 0.000 0.217 300 P C 1.556 178.879 177.300 0.039 0.000 1.148 300 P CA 1.732 64.809 63.100 -0.038 0.000 0.828 300 P CB -0.401 31.266 31.700 -0.055 0.000 0.783 301 T N -4.857 109.720 114.554 0.038 0.000 3.072 301 T HA -0.081 4.269 4.350 0.000 0.000 0.266 301 T C 1.361 176.116 174.700 0.091 0.000 1.127 301 T CA 0.906 63.041 62.100 0.059 0.000 1.107 301 T CB -0.661 68.234 68.868 0.044 0.000 0.910 301 T HN 0.056 nan 8.240 nan 0.000 0.513 302 D N 1.386 121.864 120.400 0.129 0.000 2.194 302 D HA 0.037 4.677 4.640 0.000 0.000 0.204 302 D C 0.694 177.094 176.300 0.167 0.000 0.964 302 D CA 0.433 54.525 54.000 0.153 0.000 0.846 302 D CB -0.024 40.927 40.800 0.253 0.000 0.962 302 D HN 0.291 nan 8.370 nan 0.000 0.490 303 V N 3.186 123.226 119.914 0.210 0.000 2.220 303 V HA -0.074 4.046 4.120 0.000 0.000 0.236 303 V C 0.380 176.564 176.094 0.149 0.000 1.314 303 V CA -0.154 62.253 62.300 0.179 0.000 1.349 303 V CB -1.525 30.410 31.823 0.186 0.000 1.428 303 V HN 0.151 nan 8.190 nan 0.000 0.495 304 H N 5.905 125.002 119.070 0.045 0.000 3.064 304 H HA 0.055 4.611 4.556 0.000 0.000 0.329 304 H C 1.219 176.593 175.328 0.076 0.000 1.020 304 H CA 0.137 56.216 56.048 0.051 0.000 1.402 304 H CB 0.336 30.124 29.762 0.042 0.000 1.379 304 H HN 0.461 nan 8.280 nan 0.000 0.594 305 R N 4.054 124.347 120.500 -0.344 0.000 3.255 305 R HA -0.343 3.997 4.340 0.000 0.000 0.229 305 R C 0.532 176.810 176.300 -0.038 0.000 0.920 305 R CA 1.436 57.384 56.100 -0.253 0.000 0.624 305 R CB -1.804 28.228 30.300 -0.448 0.000 1.072 305 R HN 1.006 nan 8.270 nan 0.000 0.491 306 Q N -3.796 115.958 119.800 -0.076 0.000 2.217 306 Q HA -0.273 4.067 4.340 0.000 0.000 0.170 306 Q C 0.256 175.978 176.000 -0.463 0.000 0.597 306 Q CA 2.094 57.752 55.803 -0.242 0.000 1.426 306 Q CB -1.348 27.196 28.738 -0.322 0.000 1.504 306 Q HN 0.484 nan 8.270 nan 0.000 0.860 307 F N -0.932 119.007 119.950 -0.019 0.000 2.688 307 F HA 0.594 5.122 4.527 0.000 0.000 0.310 307 F C 0.660 176.487 175.800 0.045 0.000 1.098 307 F CA 0.279 58.285 58.000 0.011 0.000 1.228 307 F CB 1.306 40.308 39.000 0.004 0.000 1.042 307 F HN 0.140 nan 8.300 nan 0.000 0.557 308 A N 0.412 123.340 122.820 0.180 0.000 2.566 308 A HA 0.906 5.226 4.320 0.000 0.000 0.292 308 A C -1.303 176.342 177.584 0.101 0.000 1.112 308 A CA -0.572 51.566 52.037 0.169 0.000 0.707 308 A CB 1.716 20.871 19.000 0.259 0.000 1.302 308 A HN 0.095 nan 8.150 nan 0.000 0.409 309 I N 0.285 120.877 120.570 0.037 0.000 2.710 309 I HA 0.334 4.504 4.170 0.000 0.000 0.290 309 I C -1.208 174.868 176.117 -0.068 0.000 1.318 309 I CA -0.678 60.610 61.300 -0.020 0.000 1.045 309 I CB 2.354 40.273 38.000 -0.134 0.000 1.307 309 I HN 0.366 nan 8.210 nan 0.000 0.424 310 V N 6.231 126.080 119.914 -0.109 0.000 2.427 310 V HA 0.608 4.728 4.120 0.000 0.000 0.286 310 V C -0.475 175.671 176.094 0.086 0.000 1.034 310 V CA -0.421 61.768 62.300 -0.186 0.000 0.893 310 V CB 1.261 32.864 31.823 -0.367 0.000 0.982 310 V HN 0.617 nan 8.190 nan 0.000 0.452 311 F N 2.476 122.370 119.950 -0.092 0.000 2.754 311 F HA 0.798 5.325 4.527 0.000 0.000 0.320 311 F C -0.873 174.963 175.800 0.060 0.000 1.156 311 F CA -1.309 56.675 58.000 -0.027 0.000 0.950 311 F CB 1.824 40.686 39.000 -0.230 0.000 1.388 311 F HN 0.194 nan 8.300 nan 0.000 0.485 312 K N 0.865 121.349 120.400 0.140 0.000 2.259 312 K HA 0.452 4.772 4.320 0.000 0.000 0.249 312 K C -1.118 175.507 176.600 0.043 0.000 0.942 312 K CA -1.036 55.241 56.287 -0.016 0.000 0.816 312 K CB 2.195 34.740 32.500 0.075 0.000 1.155 312 K HN 0.756 nan 8.250 nan 0.000 0.428 313 T N 4.072 118.589 114.554 -0.062 0.000 2.853 313 T HA 0.090 4.440 4.350 0.000 0.000 0.298 313 T C -2.179 172.488 174.700 -0.054 0.000 0.978 313 T CA -1.002 61.061 62.100 -0.062 0.000 1.152 313 T CB 0.196 69.105 68.868 0.068 0.000 0.914 313 T HN 0.312 nan 8.240 nan 0.000 0.539 314 P HA 0.158 nan 4.420 nan 0.000 0.280 314 P C 0.001 177.332 177.300 0.051 0.000 1.386 314 P CA -0.628 62.425 63.100 -0.078 0.000 0.899 314 P CB 0.311 31.896 31.700 -0.193 0.000 1.098 315 K N 4.803 125.243 120.400 0.067 0.000 2.454 315 K HA -0.204 4.116 4.320 0.000 0.000 0.261 315 K C -0.399 176.211 176.600 0.016 0.000 1.053 315 K CA 0.055 56.368 56.287 0.042 0.000 1.159 315 K CB -0.231 32.291 32.500 0.038 0.000 0.786 315 K HN 0.324 nan 8.250 nan 0.000 0.485 316 Y N 4.618 124.646 120.300 -0.453 0.000 2.607 316 Y HA -0.147 4.403 4.550 0.000 0.000 0.348 316 Y C 1.398 176.967 175.900 -0.552 0.000 1.261 316 Y CA 0.656 58.271 58.100 -0.808 0.000 1.480 316 Y CB 0.762 38.464 38.460 -1.264 0.000 1.358 316 Y HN 0.787 nan 8.280 nan 0.000 0.630 317 K N 1.414 120.858 120.400 -1.594 0.000 1.972 317 K HA -0.241 4.079 4.320 0.000 0.000 0.227 317 K C 0.304 176.464 176.600 -0.733 0.000 1.046 317 K CA 1.858 57.450 56.287 -1.158 0.000 1.013 317 K CB -0.637 30.835 32.500 -1.713 0.000 0.741 317 K HN 0.615 nan 8.250 nan 0.000 0.446 318 D N 1.331 121.226 120.400 -0.841 0.000 2.435 318 D HA 0.025 4.665 4.640 0.000 0.000 0.230 318 D C 0.638 176.885 176.300 -0.089 0.000 1.215 318 D CA -0.103 53.703 54.000 -0.324 0.000 0.947 318 D CB 1.276 41.947 40.800 -0.215 0.000 1.048 318 D HN 0.174 nan 8.370 nan 0.000 0.512 319 V N 4.007 123.874 119.914 -0.078 0.000 3.026 319 V HA -0.119 4.001 4.120 0.000 0.000 0.265 319 V C 0.369 176.470 176.094 0.011 0.000 1.121 319 V CA 0.957 63.250 62.300 -0.012 0.000 1.142 319 V CB -0.360 31.449 31.823 -0.023 0.000 0.730 319 V HN 0.470 nan 8.190 nan 0.000 0.503 320 N N 1.634 120.335 118.700 0.002 0.000 2.609 320 N HA 0.478 5.218 4.740 0.000 0.000 0.234 320 N C -1.037 174.487 175.510 0.024 0.000 1.001 320 N CA -0.122 52.935 53.050 0.012 0.000 0.926 320 N CB 1.238 39.725 38.487 0.001 0.000 1.130 320 N HN 0.324 nan 8.380 nan 0.000 0.510 321 I N -1.696 118.897 120.570 0.038 0.000 2.680 321 I HA 0.279 4.449 4.170 0.000 0.000 0.291 321 I C 0.916 177.057 176.117 0.040 0.000 1.244 321 I CA -0.907 60.419 61.300 0.043 0.000 1.042 321 I CB 1.463 39.501 38.000 0.065 0.000 1.277 321 I HN 0.129 nan 8.210 nan 0.000 0.423 322 T N 0.161 114.735 114.554 0.034 0.000 3.235 322 T HA 0.429 4.779 4.350 0.000 0.000 0.251 322 T C 0.315 175.036 174.700 0.035 0.000 1.060 322 T CA -0.113 62.008 62.100 0.034 0.000 0.949 322 T CB -0.561 68.322 68.868 0.025 0.000 1.020 322 T HN 0.629 nan 8.240 nan 0.000 0.564 323 K N 2.153 122.576 120.400 0.038 0.000 2.501 323 K HA 0.480 4.800 4.320 0.000 0.000 0.252 323 K C -3.011 173.612 176.600 0.039 0.000 0.934 323 K CA -2.245 54.063 56.287 0.035 0.000 0.797 323 K CB 2.212 34.729 32.500 0.028 0.000 1.270 323 K HN -0.054 nan 8.250 nan 0.000 0.431 324 P HA 0.049 nan 4.420 nan 0.000 0.269 324 P C -1.199 176.112 177.300 0.018 0.000 1.209 324 P CA -0.307 62.828 63.100 0.058 0.000 0.776 324 P CB 0.928 32.677 31.700 0.081 0.000 0.876 325 A N 1.749 124.554 122.820 -0.025 0.000 2.330 325 A HA 0.487 4.807 4.320 0.000 0.000 0.313 325 A C -0.027 177.558 177.584 0.002 0.000 1.124 325 A CA -0.619 51.389 52.037 -0.047 0.000 0.774 325 A CB 0.998 19.875 19.000 -0.206 0.000 1.198 325 A HN 0.471 nan 8.150 nan 0.000 0.465 326 S N 1.735 117.461 115.700 0.043 0.000 2.475 326 S HA 0.619 5.089 4.470 0.000 0.000 0.281 326 S C 0.289 174.952 174.600 0.105 0.000 1.198 326 S CA 0.068 58.292 58.200 0.040 0.000 1.063 326 S CB 0.145 63.342 63.200 -0.005 0.000 0.972 326 S HN 1.738 nan 8.310 nan 0.000 0.486 327 V N 3.119 123.097 119.914 0.107 0.000 3.528 327 V HA 0.833 4.953 4.120 0.000 0.000 0.301 327 V C -1.036 175.010 176.094 -0.080 0.000 1.332 327 V CA -0.899 61.517 62.300 0.194 0.000 1.004 327 V CB 0.587 32.642 31.823 0.387 0.000 1.222 327 V HN 0.751 nan 8.190 nan 0.000 0.478 328 F N -1.481 118.282 119.950 -0.312 0.000 2.629 328 F HA 0.871 5.398 4.527 0.000 0.000 0.316 328 F C -0.485 174.971 175.800 -0.575 0.000 1.081 328 F CA -0.794 56.917 58.000 -0.482 0.000 0.954 328 F CB 2.492 41.002 39.000 -0.815 0.000 1.337 328 F HN 0.387 nan 8.300 nan 0.000 0.474 329 V N 1.288 121.033 119.914 -0.282 0.000 2.808 329 V HA 0.577 4.697 4.120 0.000 0.000 0.308 329 V C -1.555 174.457 176.094 -0.138 0.000 1.099 329 V CA -0.653 61.391 62.300 -0.427 0.000 0.920 329 V CB 2.206 33.587 31.823 -0.737 0.000 1.014 329 V HN 0.789 nan 8.190 nan 0.000 0.425 330 Q N 3.677 123.426 119.800 -0.086 0.000 2.472 330 Q HA 0.768 5.108 4.340 0.000 0.000 0.281 330 Q C -1.669 174.313 176.000 -0.032 0.000 0.997 330 Q CA -0.960 54.840 55.803 -0.005 0.000 0.828 330 Q CB 2.104 30.904 28.738 0.102 0.000 1.443 330 Q HN 0.448 nan 8.270 nan 0.000 0.390 331 L N 0.915 122.124 121.223 -0.024 0.000 2.456 331 L HA 0.674 5.014 4.340 0.000 0.000 0.257 331 L C 0.116 176.995 176.870 0.015 0.000 1.162 331 L CA -0.356 54.473 54.840 -0.019 0.000 0.808 331 L CB 0.605 42.651 42.059 -0.022 0.000 1.136 331 L HN 0.596 nan 8.230 nan 0.000 0.466 332 R N 0.710 121.233 120.500 0.039 0.000 2.594 332 R HA 0.365 4.705 4.340 0.000 0.000 0.265 332 R C -1.457 174.873 176.300 0.050 0.000 1.070 332 R CA -0.919 55.208 56.100 0.045 0.000 0.909 332 R CB 1.645 31.985 30.300 0.065 0.000 1.243 332 R HN 0.619 nan 8.270 nan 0.000 0.455 333 R N 2.633 123.149 120.500 0.027 0.000 2.202 333 R HA 0.119 4.459 4.340 0.000 0.000 0.334 333 R C 0.711 177.017 176.300 0.010 0.000 1.036 333 R CA -0.243 55.866 56.100 0.016 0.000 0.878 333 R CB 0.993 31.294 30.300 0.002 0.000 1.067 333 R HN 0.496 nan 8.270 nan 0.000 0.457 334 K N 1.984 122.387 120.400 0.005 0.000 2.152 334 K HA -0.158 4.162 4.320 0.000 0.000 0.206 334 K C 1.429 178.016 176.600 -0.020 0.000 1.048 334 K CA 2.125 58.404 56.287 -0.014 0.000 0.933 334 K CB -0.009 32.470 32.500 -0.034 0.000 0.721 334 K HN 0.702 nan 8.250 nan 0.000 0.447 335 S N 1.082 116.771 115.700 -0.018 0.000 2.355 335 S HA -0.146 4.324 4.470 0.000 0.000 0.210 335 S C 1.359 175.949 174.600 -0.017 0.000 1.035 335 S CA 1.351 59.540 58.200 -0.019 0.000 1.011 335 S CB -0.689 62.500 63.200 -0.018 0.000 1.000 335 S HN 0.488 nan 8.310 nan 0.000 0.423 336 D N 1.802 122.194 120.400 -0.013 0.000 2.358 336 D HA 0.130 4.770 4.640 0.000 0.000 0.224 336 D C 0.560 176.853 176.300 -0.011 0.000 1.123 336 D CA -0.077 53.915 54.000 -0.012 0.000 0.833 336 D CB -0.558 40.235 40.800 -0.011 0.000 0.946 336 D HN 0.539 nan 8.370 nan 0.000 0.505 337 L N 0.040 121.259 121.223 -0.008 0.000 3.781 337 L HA -0.246 4.094 4.340 0.000 0.000 0.426 337 L C 0.212 177.078 176.870 -0.007 0.000 1.197 337 L CA 0.365 55.202 54.840 -0.005 0.000 0.907 337 L CB -1.923 40.129 42.059 -0.011 0.000 1.812 337 L HN 0.147 nan 8.230 nan 0.000 0.956 338 E N 1.511 121.708 120.200 -0.004 0.000 2.392 338 E HA 0.291 4.642 4.350 0.000 0.000 0.264 338 E C 0.499 177.098 176.600 -0.002 0.000 1.024 338 E CA 0.472 56.869 56.400 -0.005 0.000 0.903 338 E CB 0.813 30.511 29.700 -0.003 0.000 0.963 338 E HN 0.243 nan 8.360 nan 0.000 0.432 339 T N 1.168 115.719 114.554 -0.005 0.000 2.841 339 T HA 0.464 4.815 4.350 0.000 0.000 0.285 339 T C -0.072 174.633 174.700 0.009 0.000 0.991 339 T CA -0.847 61.252 62.100 -0.002 0.000 0.966 339 T CB 1.381 70.236 68.868 -0.021 0.000 0.962 339 T HN 0.297 nan 8.240 nan 0.000 0.438 340 S N 2.534 118.244 115.700 0.017 0.000 2.603 340 S HA 0.230 4.700 4.470 0.000 0.000 0.268 340 S C 0.422 175.046 174.600 0.040 0.000 1.317 340 S CA -0.540 57.675 58.200 0.024 0.000 1.012 340 S CB 0.182 63.394 63.200 0.020 0.000 0.926 340 S HN 0.772 nan 8.310 nan 0.000 0.539 341 E N 2.572 122.798 120.200 0.045 0.000 2.436 341 E HA 0.135 4.485 4.350 0.000 0.000 0.262 341 E C -2.047 174.609 176.600 0.093 0.000 1.063 341 E CA -0.892 55.546 56.400 0.064 0.000 0.944 341 E CB 0.312 30.047 29.700 0.058 0.000 0.950 341 E HN 0.535 nan 8.360 nan 0.000 0.444 342 P HA 0.255 nan 4.420 nan 0.000 0.282 342 P C -0.723 176.697 177.300 0.200 0.000 1.259 342 P CA -0.462 62.771 63.100 0.223 0.000 0.826 342 P CB 1.292 33.213 31.700 0.368 0.000 1.064 343 K N 1.665 122.130 120.400 0.109 0.000 2.375 343 K HA 0.497 4.817 4.320 0.000 0.000 0.249 343 K C -2.477 173.999 176.600 -0.207 0.000 0.942 343 K CA -2.167 54.110 56.287 -0.016 0.000 0.806 343 K CB 2.314 34.797 32.500 -0.027 0.000 1.227 343 K HN 0.374 nan 8.250 nan 0.000 0.430 344 P HA 0.316 nan 4.420 nan 0.000 0.276 344 P C -0.935 176.207 177.300 -0.263 0.000 1.244 344 P CA -0.300 62.430 63.100 -0.617 0.000 0.801 344 P CB 0.628 31.986 31.700 -0.571 0.000 1.006 345 F N 1.816 121.501 119.950 -0.441 0.000 2.608 345 F HA 0.471 4.998 4.527 0.000 0.000 0.309 345 F C -2.047 173.589 175.800 -0.274 0.000 1.103 345 F CA -1.272 56.539 58.000 -0.316 0.000 0.954 345 F CB 1.564 40.350 39.000 -0.357 0.000 1.267 345 F HN 0.088 nan 8.300 nan 0.000 0.444 346 L N 6.355 127.437 121.223 -0.234 0.000 2.313 346 L HA 0.511 4.851 4.340 0.000 0.000 0.283 346 L C -1.901 174.920 176.870 -0.081 0.000 1.013 346 L CA -0.638 54.151 54.840 -0.085 0.000 0.816 346 L CB 0.888 42.890 42.059 -0.094 0.000 1.236 346 L HN 0.606 nan 8.230 nan 0.000 0.419 347 Y N 5.490 125.844 120.300 0.089 0.000 2.328 347 Y HA 0.508 5.058 4.550 0.000 0.000 0.337 347 Y C -0.689 175.146 175.900 -0.108 0.000 1.008 347 Y CA -0.388 57.653 58.100 -0.098 0.000 1.129 347 Y CB 1.156 39.375 38.460 -0.402 0.000 1.185 347 Y HN 0.621 nan 8.280 nan 0.000 0.476 348 Y N 2.262 122.627 120.300 0.108 0.000 2.499 348 Y HA 0.706 5.256 4.550 0.000 0.000 0.347 348 Y C -2.992 172.939 175.900 0.051 0.000 0.987 348 Y CA -4.069 54.053 58.100 0.037 0.000 1.044 348 Y CB 0.496 38.955 38.460 -0.001 0.000 1.245 348 Y HN 0.384 nan 8.280 nan 0.000 0.461 349 P HA -0.135 nan 4.420 nan 0.000 0.267 349 P C -0.519 176.866 177.300 0.142 0.000 1.175 349 P CA 0.416 63.593 63.100 0.128 0.000 0.763 349 P CB 0.536 32.301 31.700 0.107 0.000 0.795 350 E N 2.784 123.034 120.200 0.084 0.000 2.316 350 E HA 0.159 4.509 4.350 0.000 0.000 0.275 350 E C -0.419 176.227 176.600 0.075 0.000 1.029 350 E CA -0.453 55.992 56.400 0.075 0.000 0.871 350 E CB -0.097 29.630 29.700 0.046 0.000 1.022 350 E HN 0.149 nan 8.360 nan 0.000 0.418 351 I N 4.509 125.127 120.570 0.081 0.000 3.045 351 I HA -0.162 4.008 4.170 0.000 0.000 0.306 351 I C 0.625 176.767 176.117 0.041 0.000 1.232 351 I CA 0.907 62.243 61.300 0.060 0.000 1.415 351 I CB -0.215 37.819 38.000 0.055 0.000 1.364 351 I HN 0.538 nan 8.210 nan 0.000 0.538 352 K N 6.340 126.760 120.400 0.034 0.000 2.530 352 K HA -0.064 4.256 4.320 0.000 0.000 0.280 352 K C 0.342 176.954 176.600 0.020 0.000 1.004 352 K CA 0.516 56.818 56.287 0.025 0.000 1.071 352 K CB 0.023 32.535 32.500 0.019 0.000 0.876 352 K HN 0.564 nan 8.250 nan 0.000 0.487 353 D N 1.331 121.742 120.400 0.018 0.000 2.686 353 D HA -0.236 4.404 4.640 0.000 0.000 0.235 353 D C 0.977 177.287 176.300 0.016 0.000 1.160 353 D CA 1.498 55.507 54.000 0.015 0.000 0.645 353 D CB -0.957 39.850 40.800 0.012 0.000 1.039 353 D HN 0.752 nan 8.370 nan 0.000 0.423 354 K N 0.114 120.525 120.400 0.019 0.000 2.148 354 K HA -0.139 4.181 4.320 0.000 0.000 0.204 354 K C 1.316 177.926 176.600 0.017 0.000 1.050 354 K CA 1.124 57.423 56.287 0.020 0.000 0.942 354 K CB -0.155 32.360 32.500 0.025 0.000 0.724 354 K HN 0.166 nan 8.250 nan 0.000 0.446 355 E N 1.591 121.800 120.200 0.015 0.000 1.954 355 E HA 0.098 4.448 4.350 0.000 0.000 0.272 355 E C -0.510 176.096 176.600 0.011 0.000 1.170 355 E CA 0.344 56.752 56.400 0.012 0.000 1.101 355 E CB -0.495 29.212 29.700 0.011 0.000 1.076 355 E HN 0.470 nan 8.360 nan 0.000 0.449 356 E N 0.000 120.206 120.200 0.011 0.000 2.725 356 E HA 0.000 4.350 4.350 0.000 0.000 0.291 356 E CA 0.000 56.406 56.400 0.009 0.000 0.976 356 E CB 0.000 29.705 29.700 0.008 0.000 0.812 356 E HN 0.000 nan 8.360 nan 0.000 0.440