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 2vt1_1_B DATA FIRST_RESID 258 DATA SEQUENCE PTHIAIGIYF NPEIAPAPFI SLIETNQCAL AVRKYANEVG IPTVRDVKLA DATA SEQUENCE RKLYKTHTKY SFVDFEHLDE VLRLIVWLEQ V 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 258 P HA 0.000 nan 4.420 nan 0.000 0.216 258 P C 0.000 177.179 177.300 -0.202 0.000 1.155 258 P CA 0.000 62.991 63.100 -0.182 0.000 0.800 258 P CB 0.000 31.647 31.700 -0.089 0.000 0.726 259 T N -0.314 114.111 114.554 -0.215 0.000 2.674 259 T HA -0.034 4.323 4.350 0.012 0.000 0.265 259 T C 0.243 174.606 174.700 -0.561 0.000 1.039 259 T CA 1.531 63.412 62.100 -0.366 0.000 1.150 259 T CB -0.444 68.206 68.868 -0.364 0.000 0.864 259 T HN 0.312 nan 8.240 nan 0.000 0.427 260 H N -0.869 118.137 119.070 -0.107 0.000 2.600 260 H HA 0.665 5.224 4.556 0.006 0.000 0.357 260 H C -0.904 174.330 175.328 -0.156 0.000 1.106 260 H CA -0.740 55.245 56.048 -0.104 0.000 1.193 260 H CB 1.540 31.260 29.762 -0.070 0.000 1.594 260 H HN 0.111 nan 8.280 nan 0.000 0.526 261 I N 1.812 122.367 120.570 -0.025 0.000 2.545 261 I HA 0.645 4.822 4.170 0.012 0.000 0.292 261 I C -0.729 175.367 176.117 -0.036 0.000 1.040 261 I CA -0.857 60.378 61.300 -0.109 0.000 1.068 261 I CB 2.033 39.931 38.000 -0.170 0.000 1.251 261 I HN 0.649 nan 8.210 nan 0.000 0.424 262 A N 7.403 130.202 122.820 -0.034 0.000 2.353 262 A HA 0.824 5.151 4.320 0.012 0.000 0.299 262 A C -1.034 176.546 177.584 -0.007 0.000 1.089 262 A CA -0.423 51.608 52.037 -0.009 0.000 0.736 262 A CB 1.011 20.009 19.000 -0.002 0.000 1.195 262 A HN 0.507 nan 8.150 nan 0.000 0.447 263 I N 2.733 123.302 120.570 -0.001 0.000 2.418 263 I HA 0.414 4.591 4.170 0.012 0.000 0.287 263 I C 0.737 176.856 176.117 0.004 0.000 1.008 263 I CA -0.289 61.006 61.300 -0.009 0.000 1.104 263 I CB 1.107 39.097 38.000 -0.018 0.000 1.264 263 I HN 0.728 nan 8.210 nan 0.000 0.438 264 G N 7.142 115.946 108.800 0.006 0.000 2.390 264 G HA2 0.594 4.561 3.960 0.012 0.000 0.270 264 G HA3 0.594 4.561 3.960 0.012 0.000 0.270 264 G C -0.406 174.536 174.900 0.070 0.000 1.211 264 G CA -0.284 44.846 45.100 0.050 0.000 0.842 264 G HN 0.418 nan 8.290 nan 0.000 0.519 265 I N 1.883 122.525 120.570 0.120 0.000 2.466 265 I HA 0.281 4.458 4.170 0.012 0.000 0.289 265 I C -1.023 175.259 176.117 0.274 0.000 1.026 265 I CA -0.962 60.436 61.300 0.163 0.000 1.078 265 I CB 1.566 39.624 38.000 0.097 0.000 1.249 265 I HN 0.547 nan 8.210 nan 0.000 0.429 266 Y N 7.233 127.675 120.300 0.237 0.000 2.496 266 Y HA 0.716 5.258 4.550 -0.013 0.000 0.331 266 Y C -1.677 174.432 175.900 0.348 0.000 1.140 266 Y CA -1.273 56.976 58.100 0.249 0.000 1.166 266 Y CB 1.941 40.544 38.460 0.238 0.000 1.249 266 Y HN 0.398 nan 8.280 nan 0.000 0.479 267 F N 4.826 124.249 119.950 -0.878 0.000 2.605 267 F HA 0.397 4.925 4.527 0.002 0.000 0.320 267 F C -1.995 173.415 175.800 -0.650 0.000 1.159 267 F CA -0.716 56.969 58.000 -0.525 0.000 0.999 267 F CB 1.265 40.152 39.000 -0.188 0.000 1.258 267 F HN 0.564 nan 8.300 nan 0.000 0.464 268 N N 7.276 125.368 118.700 -1.012 0.000 2.533 268 N HA 0.435 5.182 4.740 0.012 0.000 0.289 268 N C -2.509 172.568 175.510 -0.722 0.000 1.103 268 N CA -2.099 50.539 53.050 -0.687 0.000 0.877 268 N CB 2.768 41.105 38.487 -0.250 0.000 1.419 268 N HN 0.266 nan 8.380 nan 0.000 0.517 269 P HA 0.017 nan 4.420 nan 0.000 0.233 269 P C 0.352 177.534 177.300 -0.196 0.000 1.167 269 P CA 0.696 63.540 63.100 -0.428 0.000 0.770 269 P CB 0.662 32.251 31.700 -0.184 0.000 0.837 270 E N -0.279 119.825 120.200 -0.160 0.000 2.358 270 E HA 0.028 4.385 4.350 0.012 0.000 0.195 270 E C 1.940 178.494 176.600 -0.077 0.000 1.010 270 E CA 0.618 56.965 56.400 -0.088 0.000 0.856 270 E CB -0.164 29.500 29.700 -0.061 0.000 0.795 270 E HN 0.437 nan 8.360 nan 0.000 0.504 271 I N -0.422 120.092 120.570 -0.093 0.000 3.172 271 I HA 0.166 4.343 4.170 0.012 0.000 0.278 271 I C 0.845 176.898 176.117 -0.108 0.000 1.174 271 I CA 0.225 61.491 61.300 -0.057 0.000 1.445 271 I CB 0.452 38.466 38.000 0.024 0.000 1.175 271 I HN -0.132 nan 8.210 nan 0.000 0.447 272 A N 0.382 123.127 122.820 -0.126 0.000 2.583 272 A HA 0.479 4.806 4.320 0.012 0.000 0.292 272 A C -2.350 175.204 177.584 -0.051 0.000 1.045 272 A CA -0.606 51.349 52.037 -0.137 0.000 0.672 272 A CB 0.243 19.045 19.000 -0.331 0.000 1.283 272 A HN -0.120 nan 8.150 nan 0.000 0.419 273 P HA 0.206 nan 4.420 nan 0.000 0.241 273 P C 0.524 178.035 177.300 0.353 0.000 1.191 273 P CA 1.205 64.414 63.100 0.181 0.000 0.771 273 P CB 0.205 31.974 31.700 0.114 0.000 0.929 274 A N 1.198 124.197 122.820 0.299 0.000 2.306 274 A HA 0.612 4.939 4.320 0.012 0.000 0.314 274 A C -2.505 175.445 177.584 0.611 0.000 1.164 274 A CA -1.949 50.321 52.037 0.387 0.000 0.822 274 A CB -0.118 19.064 19.000 0.304 0.000 1.130 274 A HN -0.036 nan 8.150 nan 0.000 0.496 275 P HA 0.268 nan 4.420 nan 0.000 0.271 275 P C -0.869 176.727 177.300 0.493 0.000 1.233 275 P CA 0.168 63.598 63.100 0.551 0.000 0.789 275 P CB 0.279 32.121 31.700 0.237 0.000 0.951 276 F N 1.197 121.283 119.950 0.227 0.000 2.518 276 F HA 0.514 5.048 4.527 0.012 0.000 0.323 276 F C -0.689 175.119 175.800 0.015 0.000 1.129 276 F CA -1.018 56.972 58.000 -0.017 0.000 0.920 276 F CB 0.833 39.756 39.000 -0.128 0.000 1.160 276 F HN 0.080 nan 8.300 nan 0.000 0.440 277 I N 5.796 126.015 120.570 -0.586 0.000 2.363 277 I HA 0.090 4.267 4.170 0.012 0.000 0.292 277 I C 0.823 176.639 176.117 -0.502 0.000 1.075 277 I CA 0.115 61.166 61.300 -0.415 0.000 1.333 277 I CB 1.193 38.966 38.000 -0.378 0.000 1.415 277 I HN 0.807 nan 8.210 nan 0.000 0.502 278 S N 6.867 122.530 115.700 -0.061 0.000 2.524 278 S HA 0.281 4.759 4.470 0.012 0.000 0.216 278 S C 0.147 174.682 174.600 -0.109 0.000 0.987 278 S CA -0.286 57.996 58.200 0.136 0.000 0.909 278 S CB -0.101 63.273 63.200 0.290 0.000 0.781 278 S HN 0.548 nan 8.310 nan 0.000 0.521 279 L N -2.062 119.056 121.223 -0.174 0.000 2.672 279 L HA 0.706 5.053 4.340 0.012 0.000 0.256 279 L C -1.810 174.977 176.870 -0.139 0.000 0.946 279 L CA -0.935 53.788 54.840 -0.195 0.000 0.889 279 L CB 1.183 43.200 42.059 -0.071 0.000 1.441 279 L HN 0.035 nan 8.230 nan 0.000 0.418 280 I N 2.102 122.597 120.570 -0.126 0.000 2.497 280 I HA 0.581 4.758 4.170 0.012 0.000 0.284 280 I C -0.885 175.226 176.117 -0.009 0.000 1.060 280 I CA -0.352 60.928 61.300 -0.034 0.000 1.071 280 I CB 1.872 39.881 38.000 0.014 0.000 1.216 280 I HN 0.664 nan 8.210 nan 0.000 0.442 281 E N 3.851 124.046 120.200 -0.009 0.000 2.336 281 E HA 0.670 5.027 4.350 0.012 0.000 0.267 281 E C -0.671 175.901 176.600 -0.047 0.000 0.906 281 E CA -0.567 55.824 56.400 -0.014 0.000 0.781 281 E CB 2.881 32.570 29.700 -0.019 0.000 1.261 281 E HN 0.643 nan 8.360 nan 0.000 0.436 282 T N -1.192 113.331 114.554 -0.053 0.000 2.901 282 T HA 0.503 4.860 4.350 0.012 0.000 0.293 282 T C 0.511 175.195 174.700 -0.027 0.000 1.084 282 T CA -0.545 61.495 62.100 -0.100 0.000 1.008 282 T CB 1.717 70.475 68.868 -0.183 0.000 1.170 282 T HN 0.427 nan 8.240 nan 0.000 0.509 283 N N 0.607 119.318 118.700 0.019 0.000 1.188 283 N HA -0.233 4.515 4.740 0.012 0.000 0.128 283 N C 1.316 176.858 175.510 0.054 0.000 0.759 283 N CA 1.441 54.550 53.050 0.098 0.000 0.905 283 N CB -1.076 37.438 38.487 0.045 0.000 1.156 283 N HN 0.779 nan 8.380 nan 0.000 0.553 284 Q N 0.025 119.839 119.800 0.024 0.000 2.079 284 Q HA -0.011 4.337 4.340 0.012 0.000 0.200 284 Q C 2.305 178.288 176.000 -0.028 0.000 0.974 284 Q CA 1.435 57.228 55.803 -0.015 0.000 0.840 284 Q CB -0.827 27.907 28.738 -0.007 0.000 0.898 284 Q HN 0.717 nan 8.270 nan 0.000 0.430 285 C N 0.648 119.938 119.300 -0.017 0.000 2.422 285 C HA -0.018 4.449 4.460 0.012 0.000 0.279 285 C C 2.800 177.776 174.990 -0.024 0.000 1.305 285 C CA 0.792 59.798 59.018 -0.021 0.000 1.757 285 C CB -1.041 26.689 27.740 -0.017 0.000 1.962 285 C HN 0.569 nan 8.230 nan 0.000 0.499 286 A N 0.159 122.965 122.820 -0.023 0.000 1.933 286 A HA -0.078 4.249 4.320 0.012 0.000 0.218 286 A C 2.127 179.686 177.584 -0.041 0.000 1.175 286 A CA 1.668 53.692 52.037 -0.022 0.000 0.628 286 A CB -0.613 18.384 19.000 -0.005 0.000 0.814 286 A HN 0.666 nan 8.150 nan 0.000 0.444 287 L N -1.120 120.052 121.223 -0.085 0.000 2.141 287 L HA -0.129 4.218 4.340 0.012 0.000 0.209 287 L C 2.995 179.833 176.870 -0.053 0.000 1.094 287 L CA 0.872 55.639 54.840 -0.121 0.000 0.763 287 L CB -0.461 41.479 42.059 -0.199 0.000 0.908 287 L HN 0.440 nan 8.230 nan 0.000 0.437 288 A N -0.386 122.415 122.820 -0.031 0.000 1.929 288 A HA -0.081 4.246 4.320 0.012 0.000 0.216 288 A C 2.323 179.929 177.584 0.037 0.000 1.176 288 A CA 1.069 53.107 52.037 0.001 0.000 0.628 288 A CB -0.600 18.392 19.000 -0.013 0.000 0.816 288 A HN 0.147 nan 8.150 nan 0.000 0.444 289 V N 0.049 119.977 119.914 0.022 0.000 2.332 289 V HA -0.300 3.827 4.120 0.012 0.000 0.248 289 V C 2.683 178.828 176.094 0.085 0.000 1.055 289 V CA 2.442 64.776 62.300 0.057 0.000 1.038 289 V CB -0.794 31.046 31.823 0.029 0.000 0.651 289 V HN 0.524 nan 8.190 nan 0.000 0.450 290 R N 0.056 120.579 120.500 0.040 0.000 2.073 290 R HA -0.162 4.185 4.340 0.012 0.000 0.234 290 R C 2.413 178.736 176.300 0.038 0.000 1.134 290 R CA 1.796 57.913 56.100 0.030 0.000 0.952 290 R CB -0.411 29.888 30.300 -0.003 0.000 0.850 290 R HN 0.507 nan 8.270 nan 0.000 0.433 291 K N -0.530 119.894 120.400 0.040 0.000 2.057 291 K HA -0.220 4.107 4.320 0.012 0.000 0.207 291 K C 1.966 178.607 176.600 0.069 0.000 1.049 291 K CA 1.513 57.824 56.287 0.041 0.000 0.931 291 K CB -0.229 32.293 32.500 0.036 0.000 0.714 291 K HN 0.156 nan 8.250 nan 0.000 0.440 292 Y N 0.884 121.180 120.300 -0.007 0.000 2.163 292 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 292 Y C 2.092 177.995 175.900 0.005 0.000 1.136 292 Y CA 1.549 59.649 58.100 -0.000 0.000 1.147 292 Y CB -0.543 37.918 38.460 0.002 0.000 0.987 292 Y HN 0.187 nan 8.280 nan 0.000 0.509 293 A N 0.663 123.534 122.820 0.085 0.000 1.892 293 A HA -0.325 4.002 4.320 0.012 0.000 0.218 293 A C 2.309 179.853 177.584 -0.067 0.000 1.188 293 A CA 2.161 54.202 52.037 0.007 0.000 0.631 293 A CB -1.259 17.779 19.000 0.062 0.000 0.822 293 A HN 0.705 nan 8.150 nan 0.000 0.447 294 N N -0.388 118.286 118.700 -0.043 0.000 2.188 294 N HA -0.167 4.580 4.740 0.012 0.000 0.184 294 N C 1.653 177.111 175.510 -0.087 0.000 1.018 294 N CA 1.534 54.555 53.050 -0.048 0.000 0.858 294 N CB -0.193 38.279 38.487 -0.023 0.000 0.989 294 N HN 0.668 nan 8.380 nan 0.000 0.426 295 E N 0.105 120.227 120.200 -0.129 0.000 2.150 295 E HA -0.117 4.240 4.350 0.012 0.000 0.193 295 E C 1.618 178.087 176.600 -0.219 0.000 0.985 295 E CA 1.201 57.506 56.400 -0.160 0.000 0.814 295 E CB 0.166 29.766 29.700 -0.167 0.000 0.752 295 E HN 0.402 nan 8.360 nan 0.000 0.466 296 V N -3.064 116.656 119.914 -0.322 0.000 3.444 296 V HA 0.445 4.572 4.120 0.012 0.000 0.308 296 V C 0.992 176.999 176.094 -0.144 0.000 1.371 296 V CA 0.313 62.445 62.300 -0.280 0.000 1.141 296 V CB -0.124 31.431 31.823 -0.447 0.000 1.037 296 V HN 0.251 nan 8.190 nan 0.000 0.433 297 G N 1.084 109.820 108.800 -0.107 0.000 2.147 297 G HA2 -0.194 3.773 3.960 0.012 0.000 0.244 297 G HA3 -0.194 3.773 3.960 0.012 0.000 0.244 297 G C -0.166 174.714 174.900 -0.034 0.000 1.005 297 G CA 0.264 45.330 45.100 -0.058 0.000 0.713 297 G HN 0.498 nan 8.290 nan 0.000 0.515 298 I N 1.355 121.906 120.570 -0.031 0.000 2.325 298 I HA 0.279 4.456 4.170 0.012 0.000 0.291 298 I C -1.736 174.387 176.117 0.010 0.000 1.019 298 I CA -2.968 58.335 61.300 0.005 0.000 1.302 298 I CB 0.653 38.669 38.000 0.027 0.000 1.401 298 I HN -0.128 nan 8.210 nan 0.000 0.485 299 P HA 0.071 nan 4.420 nan 0.000 0.265 299 P C -0.284 177.036 177.300 0.032 0.000 1.193 299 P CA 0.112 63.225 63.100 0.021 0.000 0.765 299 P CB 0.246 31.960 31.700 0.024 0.000 0.823 300 T N -0.189 114.384 114.554 0.031 0.000 2.786 300 T HA 0.565 4.922 4.350 0.012 0.000 0.283 300 T C -0.516 174.207 174.700 0.039 0.000 0.992 300 T CA -0.723 61.397 62.100 0.033 0.000 0.954 300 T CB 0.543 69.427 68.868 0.026 0.000 0.934 300 T HN 0.034 nan 8.240 nan 0.000 0.440 301 V N 3.682 123.621 119.914 0.042 0.000 2.448 301 V HA 0.544 4.671 4.120 0.012 0.000 0.295 301 V C 0.322 176.434 176.094 0.031 0.000 1.025 301 V CA -1.094 61.234 62.300 0.047 0.000 0.859 301 V CB 1.659 33.519 31.823 0.062 0.000 0.988 301 V HN 0.956 nan 8.190 nan 0.000 0.431 302 R N 3.122 123.637 120.500 0.025 0.000 2.234 302 R HA 0.436 4.783 4.340 0.012 0.000 0.324 302 R C -1.060 175.243 176.300 0.005 0.000 1.054 302 R CA -0.118 55.991 56.100 0.015 0.000 0.912 302 R CB 0.528 30.837 30.300 0.014 0.000 1.030 302 R HN 0.788 nan 8.270 nan 0.000 0.455 303 D N 4.539 124.939 120.400 0.000 0.000 2.319 303 D HA 0.062 4.709 4.640 0.012 0.000 0.237 303 D C 0.444 176.738 176.300 -0.010 0.000 1.353 303 D CA -0.393 53.602 54.000 -0.008 0.000 0.992 303 D CB 1.600 42.394 40.800 -0.010 0.000 1.368 303 D HN 0.300 nan 8.370 nan 0.000 0.564 304 V N 2.704 122.611 119.914 -0.011 0.000 2.427 304 V HA -0.161 3.966 4.120 0.012 0.000 0.248 304 V C 2.518 178.604 176.094 -0.014 0.000 1.051 304 V CA 1.385 63.677 62.300 -0.013 0.000 1.048 304 V CB -0.264 31.550 31.823 -0.015 0.000 0.666 304 V HN 0.316 nan 8.190 nan 0.000 0.456 305 K N -0.482 119.910 120.400 -0.014 0.000 2.116 305 K HA 0.037 4.364 4.320 0.012 0.000 0.203 305 K C 1.970 178.559 176.600 -0.018 0.000 1.052 305 K CA 1.065 57.344 56.287 -0.013 0.000 0.952 305 K CB -0.567 31.927 32.500 -0.010 0.000 0.729 305 K HN 0.444 nan 8.250 nan 0.000 0.446 306 L N 0.741 121.951 121.223 -0.021 0.000 2.072 306 L HA 0.134 4.481 4.340 0.012 0.000 0.205 306 L C 2.310 179.161 176.870 -0.032 0.000 1.079 306 L CA 2.076 56.896 54.840 -0.034 0.000 0.752 306 L CB -0.974 41.070 42.059 -0.025 0.000 0.906 306 L HN 0.221 nan 8.230 nan 0.000 0.436 307 A N -0.229 122.581 122.820 -0.016 0.000 1.873 307 A HA -0.270 4.057 4.320 0.012 0.000 0.218 307 A C 2.480 180.079 177.584 0.026 0.000 1.193 307 A CA 2.082 54.117 52.037 -0.004 0.000 0.629 307 A CB -0.653 18.340 19.000 -0.011 0.000 0.826 307 A HN 0.485 nan 8.150 nan 0.000 0.447 308 R N -0.793 119.718 120.500 0.020 0.000 2.083 308 R HA -0.164 4.183 4.340 0.012 0.000 0.237 308 R C 2.409 178.750 176.300 0.069 0.000 1.137 308 R CA 1.871 58.007 56.100 0.061 0.000 0.951 308 R CB -0.324 29.992 30.300 0.027 0.000 0.851 308 R HN 0.580 nan 8.270 nan 0.000 0.434 309 K N 0.673 121.068 120.400 -0.008 0.000 2.020 309 K HA -0.161 4.166 4.320 0.012 0.000 0.212 309 K C 2.108 178.661 176.600 -0.078 0.000 1.050 309 K CA 1.551 57.788 56.287 -0.083 0.000 0.929 309 K CB -0.162 32.231 32.500 -0.178 0.000 0.714 309 K HN 0.093 nan 8.250 nan 0.000 0.443 310 L N -0.649 120.543 121.223 -0.053 0.000 2.093 310 L HA -0.179 4.168 4.340 0.012 0.000 0.208 310 L C 2.377 179.305 176.870 0.097 0.000 1.085 310 L CA 1.232 56.080 54.840 0.013 0.000 0.755 310 L CB -0.519 41.496 42.059 -0.075 0.000 0.904 310 L HN 0.308 nan 8.230 nan 0.000 0.435 311 Y N 1.059 121.347 120.300 -0.020 0.000 2.224 311 Y HA -0.218 4.329 4.550 -0.006 0.000 0.289 311 Y C 2.380 178.279 175.900 -0.003 0.000 1.146 311 Y CA 1.400 59.492 58.100 -0.013 0.000 1.182 311 Y CB 0.166 38.612 38.460 -0.024 0.000 0.983 311 Y HN -0.047 nan 8.280 nan 0.000 0.524 312 K N -0.435 119.906 120.400 -0.098 0.000 2.365 312 K HA 0.017 4.344 4.320 0.012 0.000 0.197 312 K C 1.627 178.143 176.600 -0.140 0.000 1.042 312 K CA 1.389 57.576 56.287 -0.167 0.000 0.987 312 K CB -0.265 32.214 32.500 -0.035 0.000 0.779 312 K HN 0.570 nan 8.250 nan 0.000 0.484 313 T N -3.415 111.091 114.554 -0.079 0.000 2.975 313 T HA 0.165 4.522 4.350 0.012 0.000 0.257 313 T C 0.318 174.869 174.700 -0.249 0.000 1.003 313 T CA -0.249 61.785 62.100 -0.111 0.000 0.932 313 T CB 0.054 68.901 68.868 -0.036 0.000 1.087 313 T HN 0.025 nan 8.240 nan 0.000 0.512 314 H N 1.472 120.489 119.070 -0.087 0.000 2.797 314 H HA 0.654 5.234 4.556 0.040 0.000 0.372 314 H C -0.017 175.246 175.328 -0.107 0.000 1.168 314 H CA -0.400 55.605 56.048 -0.071 0.000 1.163 314 H CB 1.973 31.702 29.762 -0.056 0.000 1.778 314 H HN 0.251 nan 8.280 nan 0.000 0.551 315 T N -1.358 113.214 114.554 0.031 0.000 2.944 315 T HA 0.430 4.787 4.350 0.012 0.000 0.284 315 T C -0.047 174.605 174.700 -0.079 0.000 1.010 315 T CA -1.268 60.813 62.100 -0.032 0.000 1.025 315 T CB 1.069 69.922 68.868 -0.024 0.000 1.079 315 T HN 0.686 nan 8.240 nan 0.000 0.516 316 K N 0.282 120.588 120.400 -0.157 0.000 2.230 316 K HA 0.171 4.498 4.320 0.012 0.000 0.253 316 K C -0.958 175.459 176.600 -0.305 0.000 1.008 316 K CA -0.713 55.362 56.287 -0.353 0.000 0.910 316 K CB -0.277 31.891 32.500 -0.553 0.000 0.994 316 K HN 0.629 nan 8.250 nan 0.000 0.495 317 Y N -1.239 118.887 120.300 -0.290 0.000 3.168 317 Y HA -0.264 4.305 4.550 0.031 0.000 0.207 317 Y C -0.488 175.128 175.900 -0.473 0.000 1.280 317 Y CA 0.857 58.742 58.100 -0.358 0.000 1.235 317 Y CB -2.651 35.818 38.460 0.014 0.000 1.370 317 Y HN 0.796 nan 8.280 nan 0.000 0.537 318 S N -1.971 113.327 115.700 -0.669 0.000 2.588 318 S HA 0.861 5.338 4.470 0.012 0.000 0.275 318 S C -0.584 173.715 174.600 -0.502 0.000 1.130 318 S CA -1.232 56.753 58.200 -0.359 0.000 0.855 318 S CB 1.685 64.873 63.200 -0.020 0.000 1.116 318 S HN 0.089 nan 8.310 nan 0.000 0.472 319 F N 1.192 121.174 119.950 0.052 0.000 2.418 319 F HA 0.389 4.934 4.527 0.030 0.000 0.341 319 F C 0.710 176.583 175.800 0.122 0.000 1.120 319 F CA -0.565 57.521 58.000 0.142 0.000 1.232 319 F CB 0.729 39.866 39.000 0.229 0.000 1.175 319 F HN 0.367 nan 8.300 nan 0.000 0.569 320 V N 2.654 122.718 119.914 0.250 0.000 2.655 320 V HA -0.006 4.121 4.120 0.012 0.000 0.300 320 V C -0.071 176.221 176.094 0.329 0.000 1.044 320 V CA -0.676 61.711 62.300 0.145 0.000 1.095 320 V CB 0.310 32.166 31.823 0.055 0.000 0.952 320 V HN 0.716 nan 8.190 nan 0.000 0.485 321 D N 2.799 123.498 120.400 0.498 0.000 2.357 321 D HA 0.152 4.799 4.640 0.012 0.000 0.242 321 D C 1.127 177.495 176.300 0.114 0.000 1.153 321 D CA 0.161 54.317 54.000 0.261 0.000 0.918 321 D CB 0.382 41.286 40.800 0.174 0.000 1.181 321 D HN 0.396 nan 8.370 nan 0.000 0.435 322 F N -0.246 119.731 119.950 0.046 0.000 2.192 322 F HA -0.040 4.494 4.527 0.012 0.000 0.301 322 F C 2.587 178.361 175.800 -0.044 0.000 1.079 322 F CA 2.668 60.676 58.000 0.014 0.000 1.303 322 F CB -1.715 37.286 39.000 0.002 0.000 1.024 322 F HN 0.695 nan 8.300 nan 0.000 0.494 323 E N -0.556 119.546 120.200 -0.163 0.000 2.153 323 E HA -0.203 4.154 4.350 0.012 0.000 0.194 323 E C 1.487 177.920 176.600 -0.279 0.000 0.988 323 E CA 1.574 57.794 56.400 -0.300 0.000 0.811 323 E CB -1.370 28.015 29.700 -0.525 0.000 0.746 323 E HN 0.947 nan 8.360 nan 0.000 0.466 324 H N -1.606 117.516 119.070 0.087 0.000 2.755 324 H HA 0.426 4.992 4.556 0.016 0.000 0.273 324 H C 1.922 177.279 175.328 0.048 0.000 1.055 324 H CA -0.072 56.018 56.048 0.070 0.000 1.191 324 H CB 0.708 30.529 29.762 0.098 0.000 1.536 324 H HN 0.265 nan 8.280 nan 0.000 0.529 325 L N 0.765 122.063 121.223 0.126 0.000 1.990 325 L HA -0.239 4.108 4.340 0.012 0.000 0.213 325 L C 1.712 178.616 176.870 0.056 0.000 1.072 325 L CA 1.770 56.669 54.840 0.099 0.000 0.755 325 L CB -0.026 42.087 42.059 0.090 0.000 0.889 325 L HN 0.373 nan 8.230 nan 0.000 0.432 326 D N -0.673 119.754 120.400 0.044 0.000 2.144 326 D HA -0.233 4.414 4.640 0.012 0.000 0.200 326 D C 1.974 178.284 176.300 0.017 0.000 0.978 326 D CA 1.248 55.260 54.000 0.020 0.000 0.833 326 D CB 0.129 40.941 40.800 0.020 0.000 0.961 326 D HN 0.482 nan 8.370 nan 0.000 0.470 327 E N 0.257 120.481 120.200 0.041 0.000 2.153 327 E HA -0.125 4.233 4.350 0.012 0.000 0.194 327 E C 1.993 178.602 176.600 0.015 0.000 0.988 327 E CA 0.597 57.017 56.400 0.033 0.000 0.811 327 E CB 0.336 30.073 29.700 0.062 0.000 0.746 327 E HN 0.025 nan 8.360 nan 0.000 0.466 328 V N 0.696 120.620 119.914 0.017 0.000 2.446 328 V HA -0.160 3.967 4.120 0.012 0.000 0.244 328 V C 2.210 178.275 176.094 -0.049 0.000 1.039 328 V CA 0.914 63.209 62.300 -0.008 0.000 1.045 328 V CB -0.258 31.566 31.823 0.001 0.000 0.681 328 V HN 0.302 nan 8.190 nan 0.000 0.459 329 L N 1.392 122.569 121.223 -0.076 0.000 2.131 329 L HA -0.145 4.202 4.340 0.012 0.000 0.210 329 L C 2.675 179.485 176.870 -0.100 0.000 1.092 329 L CA 2.024 56.767 54.840 -0.163 0.000 0.759 329 L CB -0.865 41.096 42.059 -0.165 0.000 0.903 329 L HN 0.425 nan 8.230 nan 0.000 0.435 330 R N -0.565 119.911 120.500 -0.040 0.000 2.127 330 R HA -0.179 4.168 4.340 0.012 0.000 0.238 330 R C 1.985 178.306 176.300 0.036 0.000 1.134 330 R CA 1.924 58.022 56.100 -0.004 0.000 0.975 330 R CB -0.837 29.459 30.300 -0.006 0.000 0.865 330 R HN 0.446 nan 8.270 nan 0.000 0.447 331 L N 0.568 121.805 121.223 0.024 0.000 2.056 331 L HA -0.088 4.259 4.340 0.012 0.000 0.207 331 L C 2.620 179.536 176.870 0.077 0.000 1.078 331 L CA 1.126 56.011 54.840 0.075 0.000 0.749 331 L CB -0.404 41.682 42.059 0.045 0.000 0.901 331 L HN 0.160 nan 8.230 nan 0.000 0.433 332 I N -0.764 119.796 120.570 -0.016 0.000 2.286 332 I HA -0.238 3.939 4.170 0.012 0.000 0.248 332 I C 2.447 178.547 176.117 -0.029 0.000 1.115 332 I CA 0.899 62.164 61.300 -0.057 0.000 1.392 332 I CB -0.246 37.631 38.000 -0.206 0.000 1.065 332 I HN 0.003 nan 8.210 nan 0.000 0.418 333 V N 0.405 120.312 119.914 -0.011 0.000 2.427 333 V HA -0.285 3.842 4.120 0.012 0.000 0.248 333 V C 2.088 178.248 176.094 0.110 0.000 1.051 333 V CA 1.783 64.099 62.300 0.028 0.000 1.048 333 V CB -0.606 31.234 31.823 0.030 0.000 0.666 333 V HN 0.642 nan 8.190 nan 0.000 0.456 334 W N 0.264 121.541 121.300 -0.039 0.000 2.355 334 W HA -0.154 4.507 4.660 0.001 0.000 0.309 334 W C 2.042 178.549 176.519 -0.020 0.000 1.206 334 W CA 1.273 58.603 57.345 -0.025 0.000 1.284 334 W CB -0.135 29.311 29.460 -0.023 0.000 1.145 334 W HN 0.218 nan 8.180 nan 0.000 0.502 335 L N 0.499 121.664 121.223 -0.097 0.000 2.131 335 L HA -0.221 4.126 4.340 0.012 0.000 0.210 335 L C 2.736 179.478 176.870 -0.213 0.000 1.092 335 L CA 1.352 56.062 54.840 -0.216 0.000 0.759 335 L CB -0.823 41.200 42.059 -0.060 0.000 0.903 335 L HN 0.029 nan 8.230 nan 0.000 0.435 336 E N 0.428 120.548 120.200 -0.133 0.000 2.072 336 E HA -0.220 4.138 4.350 0.012 0.000 0.190 336 E C 2.254 178.765 176.600 -0.149 0.000 0.982 336 E CA 1.462 57.798 56.400 -0.106 0.000 0.803 336 E CB 0.178 29.850 29.700 -0.047 0.000 0.755 336 E HN 0.548 nan 8.360 nan 0.000 0.453 337 Q N 0.322 120.015 119.800 -0.177 0.000 2.443 337 Q HA 0.095 4.442 4.340 0.012 0.000 0.213 337 Q C 1.091 176.889 176.000 -0.337 0.000 0.982 337 Q CA 1.646 57.330 55.803 -0.198 0.000 0.894 337 Q CB -0.926 27.744 28.738 -0.114 0.000 0.947 337 Q HN 0.317 nan 8.270 nan 0.000 0.480 338 V N 0.000 119.645 119.914 -0.448 0.000 0.000 338 V HA 0.000 4.127 4.120 0.012 0.000 0.000 338 V CA 0.000 62.040 62.300 -0.434 0.000 0.000 338 V CB 0.000 31.390 31.823 -0.722 0.000 0.000 338 V HN 0.000 nan 8.190 nan 0.000 0.000