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 2cia_1_A DATA FIRST_RESID 283 DATA SEQUENCE SEWYYGNVTR HQAECALNER GVEGDFLIRD SESSPSDFSV SLKASGKNKH DATA SEQUENCE FKVQLVDNVY CIGQRRFHTM DELVEHYKKA PIFTSEHGEK LYLVRALQ 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 283 S HA 0.000 nan 4.470 nan 0.000 0.327 283 S C 0.000 174.129 174.600 -0.785 0.000 1.055 283 S CA 0.000 57.609 58.200 -0.986 0.000 1.107 283 S CB 0.000 62.842 63.200 -0.597 0.000 0.593 284 E N 0.746 120.575 120.200 -0.618 0.000 2.209 284 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 284 E C 1.456 177.960 176.600 -0.160 0.000 0.993 284 E CA 1.786 57.999 56.400 -0.313 0.000 0.819 284 E CB -0.139 29.456 29.700 -0.175 0.000 0.745 284 E HN 0.891 nan 8.360 nan 0.000 0.477 285 W N -0.434 120.909 121.300 0.072 0.000 2.905 285 W HA 0.021 4.681 4.660 -0.000 0.000 0.251 285 W C 0.157 176.851 176.519 0.291 0.000 1.305 285 W CA -0.682 56.706 57.345 0.072 0.000 1.465 285 W CB -0.670 28.765 29.460 -0.043 0.000 1.122 285 W HN -0.034 nan 8.180 nan 0.000 0.659 286 Y N 1.740 122.185 120.300 0.242 0.000 2.452 286 Y HA 0.154 4.703 4.550 -0.000 0.000 0.348 286 Y C -0.175 175.875 175.900 0.250 0.000 0.985 286 Y CA -1.323 56.975 58.100 0.330 0.000 1.214 286 Y CB 0.005 38.542 38.460 0.129 0.000 1.136 286 Y HN -0.120 nan 8.280 nan 0.000 0.523 287 Y N 4.547 124.687 120.300 -0.266 0.000 2.524 287 Y HA 0.306 4.855 4.550 -0.000 0.000 0.266 287 Y C 1.471 177.092 175.900 -0.465 0.000 1.180 287 Y CA 0.034 57.964 58.100 -0.284 0.000 1.244 287 Y CB 0.122 38.528 38.460 -0.090 0.000 1.125 287 Y HN 0.935 nan 8.280 nan 0.000 0.524 288 G N 1.668 109.865 108.800 -1.005 0.000 2.550 288 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.277 288 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.277 288 G C 0.532 175.370 174.900 -0.103 0.000 1.190 288 G CA 0.258 45.004 45.100 -0.591 0.000 0.971 288 G HN 0.453 nan 8.290 nan 0.000 0.559 289 N N 0.742 119.435 118.700 -0.012 0.000 2.466 289 N HA 0.276 5.016 4.740 -0.000 0.000 0.251 289 N C 0.577 176.115 175.510 0.046 0.000 1.164 289 N CA 0.581 53.660 53.050 0.047 0.000 0.888 289 N CB 0.423 38.940 38.487 0.049 0.000 1.177 289 N HN 1.154 nan 8.380 nan 0.000 0.498 290 V N 1.383 121.332 119.914 0.059 0.000 2.673 290 V HA 0.115 4.235 4.120 -0.000 0.000 0.303 290 V C 0.767 176.900 176.094 0.065 0.000 1.046 290 V CA -0.133 62.212 62.300 0.075 0.000 1.126 290 V CB 0.083 31.976 31.823 0.117 0.000 0.934 290 V HN 0.608 nan 8.190 nan 0.000 0.487 291 T N 3.887 118.476 114.554 0.057 0.000 2.788 291 T HA 0.238 4.588 4.350 -0.000 0.000 0.287 291 T C 1.173 175.894 174.700 0.035 0.000 1.007 291 T CA 0.311 62.440 62.100 0.048 0.000 1.005 291 T CB 0.682 69.589 68.868 0.064 0.000 1.012 291 T HN 0.835 nan 8.240 nan 0.000 0.530 292 R N -0.274 120.223 120.500 -0.006 0.000 2.096 292 R HA -0.228 4.112 4.340 -0.000 0.000 0.240 292 R C 2.351 178.653 176.300 0.003 0.000 1.139 292 R CA 1.883 57.937 56.100 -0.077 0.000 0.952 292 R CB -0.705 29.464 30.300 -0.218 0.000 0.854 292 R HN 0.926 nan 8.270 nan 0.000 0.436 293 H N 0.325 119.369 119.070 -0.043 0.000 2.353 293 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 293 H C 1.789 177.120 175.328 0.004 0.000 1.090 293 H CA 2.088 58.126 56.048 -0.017 0.000 1.327 293 H CB 0.093 29.845 29.762 -0.018 0.000 1.383 293 H HN 0.412 nan 8.280 nan 0.000 0.508 294 Q N 0.074 119.846 119.800 -0.047 0.000 2.124 294 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 294 Q C 2.562 178.510 176.000 -0.087 0.000 0.977 294 Q CA 1.268 57.019 55.803 -0.086 0.000 0.850 294 Q CB -0.054 28.701 28.738 0.029 0.000 0.901 294 Q HN 0.524 nan 8.270 nan 0.000 0.429 295 A N 1.185 123.984 122.820 -0.035 0.000 1.902 295 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 295 A C 1.939 179.498 177.584 -0.043 0.000 1.181 295 A CA 1.286 53.305 52.037 -0.029 0.000 0.623 295 A CB -0.341 18.691 19.000 0.054 0.000 0.818 295 A HN 0.223 nan 8.150 nan 0.000 0.443 296 E N -0.569 119.616 120.200 -0.026 0.000 2.058 296 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 296 E C 2.226 178.761 176.600 -0.107 0.000 0.997 296 E CA 1.403 57.778 56.400 -0.042 0.000 0.801 296 E CB -0.823 28.861 29.700 -0.027 0.000 0.746 296 E HN 0.683 nan 8.360 nan 0.000 0.450 297 C N 0.882 120.067 119.300 -0.192 0.000 2.446 297 C HA 0.009 4.469 4.460 -0.000 0.000 0.277 297 C C 2.936 177.868 174.990 -0.097 0.000 1.275 297 C CA 1.222 60.139 59.018 -0.168 0.000 1.727 297 C CB -0.960 26.634 27.740 -0.242 0.000 2.010 297 C HN 0.459 nan 8.230 nan 0.000 0.486 298 A N 0.512 123.280 122.820 -0.087 0.000 1.877 298 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 298 A C 2.216 179.760 177.584 -0.067 0.000 1.186 298 A CA 1.830 53.834 52.037 -0.055 0.000 0.620 298 A CB -0.781 18.193 19.000 -0.044 0.000 0.822 298 A HN 0.670 nan 8.150 nan 0.000 0.443 299 L N -0.257 120.911 121.223 -0.090 0.000 2.042 299 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 299 L C 2.251 179.087 176.870 -0.055 0.000 1.076 299 L CA 1.405 56.196 54.840 -0.082 0.000 0.749 299 L CB -0.610 41.395 42.059 -0.090 0.000 0.893 299 L HN 0.363 nan 8.230 nan 0.000 0.432 300 N N -0.690 117.977 118.700 -0.054 0.000 2.270 300 N HA -0.127 4.613 4.740 -0.000 0.000 0.181 300 N C 1.798 177.290 175.510 -0.029 0.000 1.016 300 N CA 0.862 53.888 53.050 -0.040 0.000 0.870 300 N CB -0.050 38.412 38.487 -0.041 0.000 0.979 300 N HN 0.312 nan 8.380 nan 0.000 0.431 301 E N 0.538 120.720 120.200 -0.030 0.000 2.076 301 E HA 0.033 4.382 4.350 -0.000 0.000 0.190 301 E C 1.391 177.985 176.600 -0.011 0.000 0.979 301 E CA 0.750 57.139 56.400 -0.018 0.000 0.807 301 E CB 0.073 29.764 29.700 -0.016 0.000 0.761 301 E HN 0.363 nan 8.360 nan 0.000 0.454 302 R N 0.049 120.542 120.500 -0.012 0.000 2.365 302 R HA 0.234 4.574 4.340 -0.000 0.000 0.223 302 R C 0.877 177.173 176.300 -0.007 0.000 0.899 302 R CA 0.195 56.293 56.100 -0.004 0.000 1.059 302 R CB 1.046 31.351 30.300 0.008 0.000 1.086 302 R HN -0.071 nan 8.270 nan 0.000 0.522 303 G N 0.786 109.576 108.800 -0.017 0.000 2.441 303 G HA2 0.483 4.443 3.960 -0.000 0.000 0.334 303 G HA3 0.483 4.443 3.960 -0.000 0.000 0.334 303 G C -0.416 174.482 174.900 -0.004 0.000 1.161 303 G CA -0.400 44.691 45.100 -0.014 0.000 0.935 303 G HN -0.005 nan 8.290 nan 0.000 0.488 304 V N -1.432 118.486 119.914 0.008 0.000 3.019 304 V HA 0.700 4.820 4.120 -0.000 0.000 0.317 304 V C -0.181 175.930 176.094 0.027 0.000 1.094 304 V CA -1.379 60.930 62.300 0.015 0.000 1.000 304 V CB 1.747 33.581 31.823 0.020 0.000 1.060 304 V HN 0.595 nan 8.190 nan 0.000 0.443 305 E N 1.482 121.699 120.200 0.029 0.000 2.608 305 E HA 0.399 4.749 4.350 -0.000 0.000 0.259 305 E C 1.159 177.801 176.600 0.070 0.000 0.951 305 E CA 2.023 58.447 56.400 0.041 0.000 0.945 305 E CB 0.120 29.844 29.700 0.040 0.000 0.916 305 E HN 1.534 nan 8.360 nan 0.000 0.477 306 G N 2.971 111.827 108.800 0.093 0.000 2.213 306 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.236 306 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.236 306 G C -0.124 174.907 174.900 0.218 0.000 0.991 306 G CA -0.045 45.142 45.100 0.145 0.000 0.629 306 G HN 0.549 nan 8.290 nan 0.000 0.517 307 D N 0.756 121.246 120.400 0.151 0.000 2.372 307 D HA 0.605 5.245 4.640 -0.000 0.000 0.243 307 D C 0.407 176.814 176.300 0.179 0.000 1.121 307 D CA 0.730 54.807 54.000 0.129 0.000 0.898 307 D CB 0.676 41.492 40.800 0.026 0.000 1.202 307 D HN 0.582 nan 8.370 nan 0.000 0.428 308 F N -0.258 119.693 119.950 0.002 0.000 2.711 308 F HA 0.693 5.220 4.527 -0.000 0.000 0.313 308 F C -1.996 173.790 175.800 -0.024 0.000 1.141 308 F CA -1.411 56.575 58.000 -0.022 0.000 0.941 308 F CB 0.694 39.695 39.000 0.000 0.000 1.349 308 F HN 0.149 nan 8.300 nan 0.000 0.464 309 L N 0.699 121.916 121.223 -0.010 0.000 2.415 309 L HA 0.827 5.167 4.340 -0.000 0.000 0.256 309 L C -1.764 175.263 176.870 0.261 0.000 1.010 309 L CA -1.071 53.730 54.840 -0.064 0.000 0.826 309 L CB 1.970 43.712 42.059 -0.528 0.000 1.405 309 L HN 0.603 nan 8.230 nan 0.000 0.410 310 I N 1.966 122.776 120.570 0.400 0.000 2.404 310 I HA 0.650 4.820 4.170 -0.000 0.000 0.293 310 I C -0.124 176.301 176.117 0.513 0.000 0.992 310 I CA -0.266 61.311 61.300 0.461 0.000 1.149 310 I CB 1.505 39.809 38.000 0.506 0.000 1.315 310 I HN 0.931 nan 8.210 nan 0.000 0.446 311 R N 2.829 123.609 120.500 0.466 0.000 2.836 311 R HA 0.592 4.932 4.340 -0.000 0.000 0.269 311 R C -1.308 175.308 176.300 0.526 0.000 1.010 311 R CA -0.941 55.408 56.100 0.416 0.000 0.930 311 R CB 1.346 31.782 30.300 0.227 0.000 1.218 311 R HN 0.267 nan 8.270 nan 0.000 0.473 312 D N 1.146 121.796 120.400 0.417 0.000 2.443 312 D HA 0.001 4.641 4.640 -0.000 0.000 0.239 312 D C -0.153 176.206 176.300 0.098 0.000 1.136 312 D CA 0.312 54.441 54.000 0.214 0.000 0.879 312 D CB 1.244 42.125 40.800 0.134 0.000 1.195 312 D HN 0.436 nan 8.370 nan 0.000 0.443 313 S N 0.678 116.366 115.700 -0.020 0.000 2.549 313 S HA -0.001 4.469 4.470 -0.000 0.000 0.279 313 S C 1.052 175.643 174.600 -0.015 0.000 1.321 313 S CA -0.331 57.868 58.200 -0.002 0.000 1.054 313 S CB 0.513 63.693 63.200 -0.034 0.000 0.899 313 S HN 0.271 nan 8.310 nan 0.000 0.497 314 E N 2.572 122.767 120.200 -0.009 0.000 2.371 314 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 314 E C 1.402 177.988 176.600 -0.022 0.000 1.012 314 E CA 0.382 56.773 56.400 -0.015 0.000 0.860 314 E CB 0.140 29.828 29.700 -0.020 0.000 0.811 314 E HN 0.581 nan 8.360 nan 0.000 0.502 315 S N 0.039 115.725 115.700 -0.023 0.000 2.486 315 S HA 0.047 4.517 4.470 -0.000 0.000 0.220 315 S C 0.708 175.296 174.600 -0.021 0.000 1.011 315 S CA -0.055 58.132 58.200 -0.021 0.000 0.921 315 S CB 0.556 63.746 63.200 -0.016 0.000 0.785 315 S HN -0.027 nan 8.310 nan 0.000 0.517 316 S N 0.431 116.112 115.700 -0.031 0.000 2.540 316 S HA 0.451 4.921 4.470 -0.000 0.000 0.275 316 S C -2.242 172.318 174.600 -0.066 0.000 1.123 316 S CA -1.576 56.600 58.200 -0.040 0.000 0.907 316 S CB 1.692 64.871 63.200 -0.034 0.000 1.081 316 S HN -0.079 nan 8.310 nan 0.000 0.476 317 P HA -0.018 nan 4.420 nan 0.000 0.216 317 P C 0.978 178.204 177.300 -0.123 0.000 1.153 317 P CA 1.060 64.116 63.100 -0.073 0.000 0.844 317 P CB -0.077 31.598 31.700 -0.041 0.000 0.787 318 S N -2.346 113.276 115.700 -0.130 0.000 2.577 318 S HA 0.129 4.599 4.470 -0.000 0.000 0.219 318 S C 0.477 174.881 174.600 -0.327 0.000 0.962 318 S CA -0.504 57.596 58.200 -0.167 0.000 0.921 318 S CB -0.446 62.711 63.200 -0.071 0.000 0.789 318 S HN -0.061 nan 8.310 nan 0.000 0.497 319 D N 0.537 120.726 120.400 -0.351 0.000 2.487 319 D HA 0.648 5.288 4.640 -0.000 0.000 0.262 319 D C -0.710 175.209 176.300 -0.636 0.000 1.130 319 D CA -0.360 53.447 54.000 -0.322 0.000 1.038 319 D CB 0.781 41.540 40.800 -0.068 0.000 1.142 319 D HN 0.217 nan 8.370 nan 0.000 0.575 320 F N -0.667 119.373 119.950 0.151 0.000 2.640 320 F HA 0.444 4.970 4.527 -0.000 0.000 0.324 320 F C 0.235 176.134 175.800 0.165 0.000 1.077 320 F CA -0.902 57.211 58.000 0.188 0.000 0.965 320 F CB 1.885 41.027 39.000 0.236 0.000 1.351 320 F HN 0.023 nan 8.300 nan 0.000 0.487 321 S N 0.515 116.441 115.700 0.378 0.000 2.538 321 S HA 0.745 5.215 4.470 -0.000 0.000 0.288 321 S C -1.654 173.119 174.600 0.289 0.000 1.108 321 S CA -0.545 57.821 58.200 0.278 0.000 0.971 321 S CB 1.302 64.626 63.200 0.207 0.000 1.041 321 S HN 0.393 nan 8.310 nan 0.000 0.483 322 V N 4.391 124.459 119.914 0.257 0.000 2.383 322 V HA 0.492 4.612 4.120 -0.000 0.000 0.275 322 V C -0.066 176.146 176.094 0.196 0.000 1.036 322 V CA -0.401 62.041 62.300 0.236 0.000 0.889 322 V CB 1.237 33.176 31.823 0.194 0.000 0.985 322 V HN 0.896 nan 8.190 nan 0.000 0.459 323 S N 5.750 121.541 115.700 0.152 0.000 2.456 323 S HA 0.688 5.157 4.470 -0.000 0.000 0.316 323 S C -0.703 173.886 174.600 -0.018 0.000 1.089 323 S CA -0.409 57.767 58.200 -0.040 0.000 1.101 323 S CB 1.353 64.586 63.200 0.055 0.000 0.995 323 S HN 0.572 nan 8.310 nan 0.000 0.468 324 L N 3.747 124.893 121.223 -0.129 0.000 2.356 324 L HA 0.649 4.988 4.340 -0.000 0.000 0.277 324 L C -0.511 176.301 176.870 -0.097 0.000 0.996 324 L CA -0.732 54.102 54.840 -0.011 0.000 0.822 324 L CB 1.342 43.441 42.059 0.067 0.000 1.256 324 L HN 0.421 nan 8.230 nan 0.000 0.413 325 K N 4.212 124.593 120.400 -0.032 0.000 2.383 325 K HA 0.700 5.020 4.320 -0.000 0.000 0.286 325 K C -0.988 175.590 176.600 -0.036 0.000 1.051 325 K CA 0.608 56.866 56.287 -0.048 0.000 0.974 325 K CB 0.497 32.986 32.500 -0.019 0.000 0.968 325 K HN 0.767 nan 8.250 nan 0.000 0.475 326 A N 3.193 125.971 122.820 -0.069 0.000 2.498 326 A HA 0.522 4.841 4.320 -0.000 0.000 0.298 326 A C -0.884 176.670 177.584 -0.051 0.000 1.075 326 A CA -0.660 51.340 52.037 -0.061 0.000 0.714 326 A CB 1.056 19.983 19.000 -0.121 0.000 1.299 326 A HN 0.840 nan 8.150 nan 0.000 0.407 327 S N 0.663 116.348 115.700 -0.025 0.000 2.537 327 S HA 0.460 4.930 4.470 -0.000 0.000 0.286 327 S C 1.274 175.858 174.600 -0.027 0.000 1.299 327 S CA 0.530 58.720 58.200 -0.017 0.000 1.067 327 S CB 0.704 63.905 63.200 0.002 0.000 0.864 327 S HN 2.695 nan 8.310 nan 0.000 0.494 328 G N 2.281 111.066 108.800 -0.025 0.000 2.708 328 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.229 328 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.229 328 G C -0.034 174.844 174.900 -0.037 0.000 1.236 328 G CA 0.582 45.667 45.100 -0.024 0.000 0.749 328 G HN 1.067 nan 8.290 nan 0.000 0.515 329 K N 0.491 120.853 120.400 -0.062 0.000 2.571 329 K HA 0.390 4.709 4.320 -0.000 0.000 0.252 329 K C -0.939 175.579 176.600 -0.138 0.000 0.956 329 K CA -0.801 55.438 56.287 -0.080 0.000 0.822 329 K CB 0.735 33.191 32.500 -0.073 0.000 1.286 329 K HN 0.186 nan 8.250 nan 0.000 0.439 330 N N 2.773 121.384 118.700 -0.149 0.000 2.444 330 N HA 0.175 4.914 4.740 -0.000 0.000 0.255 330 N C -0.770 174.501 175.510 -0.398 0.000 1.255 330 N CA -0.052 52.848 53.050 -0.249 0.000 0.933 330 N CB 0.649 38.995 38.487 -0.236 0.000 1.143 330 N HN 0.404 nan 8.380 nan 0.000 0.453 331 K N 1.191 121.260 120.400 -0.551 0.000 2.156 331 K HA 0.409 4.729 4.320 -0.000 0.000 0.250 331 K C -0.453 175.509 176.600 -1.064 0.000 0.955 331 K CA -0.483 55.347 56.287 -0.762 0.000 0.855 331 K CB 1.385 33.412 32.500 -0.788 0.000 1.101 331 K HN 0.529 nan 8.250 nan 0.000 0.434 332 H N 1.797 120.428 119.070 -0.732 0.000 2.689 332 H HA 0.388 4.944 4.556 -0.000 0.000 0.346 332 H C -0.911 174.020 175.328 -0.663 0.000 1.037 332 H CA -0.527 55.214 56.048 -0.512 0.000 1.234 332 H CB 0.946 30.565 29.762 -0.238 0.000 1.572 332 H HN 0.323 nan 8.280 nan 0.000 0.524 333 F N 1.190 121.183 119.950 0.072 0.000 2.520 333 F HA 0.325 4.852 4.527 -0.000 0.000 0.322 333 F C 0.604 176.444 175.800 0.067 0.000 1.103 333 F CA -0.891 57.130 58.000 0.035 0.000 0.926 333 F CB 1.874 40.843 39.000 -0.052 0.000 1.154 333 F HN 0.191 nan 8.300 nan 0.000 0.453 334 K N 2.067 122.609 120.400 0.237 0.000 2.234 334 K HA 0.621 4.940 4.320 -0.000 0.000 0.282 334 K C -1.284 175.432 176.600 0.193 0.000 1.039 334 K CA -0.363 56.033 56.287 0.182 0.000 0.928 334 K CB 0.971 33.547 32.500 0.126 0.000 1.039 334 K HN 0.520 nan 8.250 nan 0.000 0.470 335 V N 4.848 124.898 119.914 0.228 0.000 2.409 335 V HA 0.208 4.327 4.120 -0.000 0.000 0.291 335 V C -0.456 175.796 176.094 0.262 0.000 1.020 335 V CA -0.757 61.702 62.300 0.264 0.000 0.848 335 V CB 1.324 33.347 31.823 0.333 0.000 0.990 335 V HN 0.765 nan 8.190 nan 0.000 0.430 336 Q N 3.573 123.485 119.800 0.188 0.000 2.290 336 Q HA 0.567 4.907 4.340 -0.000 0.000 0.259 336 Q C -1.220 174.826 176.000 0.076 0.000 0.941 336 Q CA -0.832 55.041 55.803 0.116 0.000 0.912 336 Q CB 1.810 30.587 28.738 0.066 0.000 1.244 336 Q HN 0.681 nan 8.270 nan 0.000 0.441 337 L N 5.568 126.808 121.223 0.029 0.000 2.257 337 L HA 0.417 4.757 4.340 -0.000 0.000 0.290 337 L C -1.554 175.253 176.870 -0.105 0.000 1.044 337 L CA -0.177 54.581 54.840 -0.137 0.000 0.810 337 L CB 1.337 43.328 42.059 -0.112 0.000 1.193 337 L HN 0.459 nan 8.230 nan 0.000 0.425 338 V N 4.906 124.747 119.914 -0.121 0.000 2.380 338 V HA 0.335 4.455 4.120 -0.000 0.000 0.286 338 V C -0.588 175.459 176.094 -0.078 0.000 1.015 338 V CA -0.817 61.440 62.300 -0.072 0.000 0.834 338 V CB 1.103 32.898 31.823 -0.046 0.000 1.009 338 V HN 0.789 nan 8.190 nan 0.000 0.428 339 D N 5.611 125.976 120.400 -0.059 0.000 2.740 339 D HA -0.220 4.420 4.640 -0.000 0.000 0.231 339 D C 1.124 177.398 176.300 -0.043 0.000 1.194 339 D CA 1.432 55.408 54.000 -0.040 0.000 0.673 339 D CB -0.535 40.251 40.800 -0.023 0.000 0.995 339 D HN 1.178 nan 8.370 nan 0.000 0.411 340 N N -3.376 115.277 118.700 -0.077 0.000 2.878 340 N HA -0.252 4.487 4.740 -0.000 0.000 0.247 340 N C -0.946 174.539 175.510 -0.041 0.000 1.021 340 N CA 1.175 54.200 53.050 -0.041 0.000 0.873 340 N CB -1.519 36.992 38.487 0.040 0.000 1.128 340 N HN 0.280 nan 8.380 nan 0.000 0.571 341 V N 1.374 121.212 119.914 -0.127 0.000 2.540 341 V HA 0.483 4.603 4.120 -0.000 0.000 0.302 341 V C -0.464 175.539 176.094 -0.152 0.000 1.035 341 V CA -0.745 61.516 62.300 -0.065 0.000 0.873 341 V CB 1.253 33.038 31.823 -0.063 0.000 0.992 341 V HN 0.146 nan 8.190 nan 0.000 0.428 342 Y N 2.588 122.936 120.300 0.081 0.000 2.367 342 Y HA 0.457 5.006 4.550 -0.000 0.000 0.342 342 Y C 0.391 176.382 175.900 0.152 0.000 0.979 342 Y CA -0.434 57.744 58.100 0.131 0.000 1.161 342 Y CB 1.193 39.735 38.460 0.137 0.000 1.155 342 Y HN 0.549 nan 8.280 nan 0.000 0.503 343 C N 5.846 125.266 119.300 0.200 0.000 2.303 343 C HA 0.679 5.139 4.460 -0.000 0.000 0.326 343 C C 0.047 175.147 174.990 0.182 0.000 1.285 343 C CA -1.234 57.870 59.018 0.143 0.000 1.675 343 C CB -0.233 27.543 27.740 0.059 0.000 2.289 343 C HN 0.844 nan 8.230 nan 0.000 0.512 344 I N 3.249 123.935 120.570 0.194 0.000 2.548 344 I HA 0.597 4.766 4.170 -0.000 0.000 0.287 344 I C 0.637 176.833 176.117 0.131 0.000 1.103 344 I CA 0.908 62.313 61.300 0.175 0.000 1.049 344 I CB 1.112 39.233 38.000 0.202 0.000 1.232 344 I HN 0.955 nan 8.210 nan 0.000 0.429 345 G N 6.719 115.573 108.800 0.090 0.000 2.611 345 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.301 345 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.301 345 G C 0.261 175.186 174.900 0.041 0.000 1.233 345 G CA 0.343 45.482 45.100 0.064 0.000 0.993 345 G HN 0.613 nan 8.290 nan 0.000 0.553 346 Q N 1.295 121.107 119.800 0.020 0.000 2.204 346 Q HA 0.257 4.597 4.340 -0.000 0.000 0.209 346 Q C 1.202 177.166 176.000 -0.060 0.000 0.861 346 Q CA 0.280 56.073 55.803 -0.015 0.000 0.971 346 Q CB 0.529 29.256 28.738 -0.019 0.000 1.095 346 Q HN 0.546 nan 8.270 nan 0.000 0.486 347 R N 0.301 120.765 120.500 -0.060 0.000 2.598 347 R HA 0.615 4.954 4.340 -0.000 0.000 0.279 347 R C -0.293 175.822 176.300 -0.308 0.000 0.984 347 R CA -0.495 55.469 56.100 -0.228 0.000 0.999 347 R CB 1.445 31.615 30.300 -0.216 0.000 1.114 347 R HN -0.079 nan 8.270 nan 0.000 0.493 348 R N 1.460 121.570 120.500 -0.650 0.000 2.621 348 R HA 0.464 4.804 4.340 -0.000 0.000 0.284 348 R C -1.363 174.397 176.300 -0.899 0.000 0.998 348 R CA -0.563 55.235 56.100 -0.504 0.000 0.895 348 R CB 1.574 31.683 30.300 -0.319 0.000 1.195 348 R HN 0.347 nan 8.270 nan 0.000 0.450 349 F N 0.428 120.334 119.950 -0.072 0.000 2.588 349 F HA 0.350 4.876 4.527 -0.001 0.000 0.310 349 F C 1.396 177.201 175.800 0.009 0.000 1.082 349 F CA -0.862 57.100 58.000 -0.062 0.000 0.929 349 F CB 1.624 40.612 39.000 -0.019 0.000 1.254 349 F HN 0.523 nan 8.300 nan 0.000 0.455 350 H N -0.017 119.209 119.070 0.261 0.000 2.428 350 H HA 0.028 4.583 4.556 -0.001 0.000 0.296 350 H C 0.572 176.064 175.328 0.273 0.000 1.062 350 H CA 1.626 57.803 56.048 0.214 0.000 1.350 350 H CB 0.329 30.168 29.762 0.129 0.000 1.403 350 H HN 0.575 nan 8.280 nan 0.000 0.533 351 T N -3.702 111.006 114.554 0.258 0.000 2.868 351 T HA 0.248 4.598 4.350 -0.000 0.000 0.306 351 T C 0.843 175.236 174.700 -0.510 0.000 1.224 351 T CA -0.832 61.203 62.100 -0.108 0.000 1.012 351 T CB 2.152 71.014 68.868 -0.010 0.000 1.221 351 T HN -0.112 nan 8.240 nan 0.000 0.499 352 M N 1.174 120.161 119.600 -1.023 0.000 2.149 352 M HA 0.010 4.490 4.480 -0.000 0.000 0.261 352 M C 1.615 177.632 176.300 -0.471 0.000 1.064 352 M CA 2.090 56.904 55.300 -0.811 0.000 1.102 352 M CB -1.076 31.066 32.600 -0.764 0.000 1.369 352 M HN 0.890 nan 8.290 nan 0.000 0.408 353 D N -0.508 119.808 120.400 -0.140 0.000 2.117 353 D HA -0.226 4.414 4.640 -0.000 0.000 0.197 353 D C 1.947 178.194 176.300 -0.089 0.000 0.987 353 D CA 1.657 55.692 54.000 0.058 0.000 0.829 353 D CB -0.139 40.785 40.800 0.207 0.000 0.961 353 D HN 0.634 nan 8.370 nan 0.000 0.460 354 E N -0.352 119.794 120.200 -0.089 0.000 2.077 354 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 354 E C 2.274 178.668 176.600 -0.344 0.000 0.989 354 E CA 0.566 56.930 56.400 -0.060 0.000 0.800 354 E CB -0.200 29.585 29.700 0.140 0.000 0.746 354 E HN 0.411 nan 8.360 nan 0.000 0.452 355 L N 0.324 121.167 121.223 -0.633 0.000 2.012 355 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 355 L C 2.343 178.832 176.870 -0.635 0.000 1.073 355 L CA 1.189 55.324 54.840 -1.175 0.000 0.748 355 L CB -0.218 41.381 42.059 -0.766 0.000 0.891 355 L HN 0.058 nan 8.230 nan 0.000 0.431 356 V N 0.145 119.743 119.914 -0.526 0.000 2.295 356 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 356 V C 2.624 178.546 176.094 -0.287 0.000 1.049 356 V CA 1.891 63.898 62.300 -0.489 0.000 1.024 356 V CB -0.648 30.722 31.823 -0.755 0.000 0.648 356 V HN 0.491 nan 8.190 nan 0.000 0.447 357 E N -0.633 119.453 120.200 -0.190 0.000 2.153 357 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 357 E C 2.138 178.670 176.600 -0.114 0.000 0.988 357 E CA 1.185 57.533 56.400 -0.088 0.000 0.811 357 E CB -0.542 29.146 29.700 -0.019 0.000 0.746 357 E HN 0.740 nan 8.360 nan 0.000 0.466 358 H N -0.139 118.754 119.070 -0.296 0.000 2.319 358 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 358 H C 1.035 176.137 175.328 -0.377 0.000 1.092 358 H CA 1.374 57.212 56.048 -0.350 0.000 1.302 358 H CB -0.063 29.378 29.762 -0.536 0.000 1.373 358 H HN 0.180 nan 8.280 nan 0.000 0.497 359 Y N 0.948 121.154 120.300 -0.156 0.000 2.529 359 Y HA 0.082 4.632 4.550 -0.000 0.000 0.290 359 Y C 2.244 178.064 175.900 -0.133 0.000 1.177 359 Y CA 0.225 58.217 58.100 -0.180 0.000 1.305 359 Y CB 0.207 38.525 38.460 -0.238 0.000 1.047 359 Y HN 0.148 nan 8.280 nan 0.000 0.522 360 K N -0.241 120.142 120.400 -0.029 0.000 2.365 360 K HA -0.003 4.317 4.320 -0.000 0.000 0.197 360 K C 1.394 178.007 176.600 0.021 0.000 1.042 360 K CA 0.757 57.052 56.287 0.014 0.000 0.987 360 K CB 0.205 32.696 32.500 -0.015 0.000 0.779 360 K HN 0.247 nan 8.250 nan 0.000 0.484 361 K N -0.528 119.859 120.400 -0.020 0.000 2.399 361 K HA 0.203 4.523 4.320 -0.000 0.000 0.196 361 K C -0.009 176.648 176.600 0.094 0.000 1.103 361 K CA -0.073 56.189 56.287 -0.041 0.000 0.986 361 K CB 1.374 33.801 32.500 -0.122 0.000 0.952 361 K HN -0.048 nan 8.250 nan 0.000 0.541 362 A N 2.263 125.073 122.820 -0.016 0.000 2.386 362 A HA 0.539 4.859 4.320 -0.000 0.000 0.311 362 A C -2.801 174.719 177.584 -0.107 0.000 1.068 362 A CA -1.926 50.057 52.037 -0.090 0.000 0.743 362 A CB 0.840 19.559 19.000 -0.468 0.000 1.258 362 A HN -0.182 nan 8.150 nan 0.000 0.429 363 P HA 0.172 nan 4.420 nan 0.000 0.271 363 P C 0.531 177.748 177.300 -0.137 0.000 1.216 363 P CA 0.023 62.772 63.100 -0.586 0.000 0.776 363 P CB 0.757 32.122 31.700 -0.559 0.000 0.881 364 I N 1.794 122.237 120.570 -0.211 0.000 3.226 364 I HA 0.179 4.349 4.170 -0.000 0.000 0.277 364 I C -0.122 175.774 176.117 -0.368 0.000 1.243 364 I CA 0.472 61.485 61.300 -0.479 0.000 1.459 364 I CB 0.138 37.635 38.000 -0.839 0.000 1.093 364 I HN 0.157 nan 8.210 nan 0.000 0.453 365 F N -0.322 119.447 119.950 -0.301 0.000 2.615 365 F HA 0.419 4.946 4.527 0.000 0.000 0.312 365 F C -1.143 174.593 175.800 -0.107 0.000 1.119 365 F CA -0.431 57.490 58.000 -0.131 0.000 0.979 365 F CB 1.682 40.712 39.000 0.050 0.000 1.266 365 F HN -0.408 nan 8.300 nan 0.000 0.444 366 T N 3.604 117.725 114.554 -0.722 0.000 2.879 366 T HA 0.481 4.831 4.350 -0.000 0.000 0.290 366 T C -0.584 173.773 174.700 -0.571 0.000 0.993 366 T CA -0.717 61.130 62.100 -0.422 0.000 0.975 366 T CB 1.409 70.108 68.868 -0.281 0.000 0.981 366 T HN 0.687 nan 8.240 nan 0.000 0.439 367 S N 1.878 117.474 115.700 -0.174 0.000 2.681 367 S HA 0.252 4.722 4.470 -0.000 0.000 0.270 367 S C 1.281 175.817 174.600 -0.106 0.000 1.209 367 S CA -0.719 57.459 58.200 -0.037 0.000 0.988 367 S CB 0.758 64.085 63.200 0.211 0.000 1.006 367 S HN 0.767 nan 8.310 nan 0.000 0.558 368 E N -0.109 119.998 120.200 -0.155 0.000 2.265 368 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 368 E C 0.502 176.887 176.600 -0.359 0.000 0.996 368 E CA 1.078 57.299 56.400 -0.299 0.000 0.832 368 E CB -0.477 28.968 29.700 -0.424 0.000 0.756 368 E HN 0.709 nan 8.360 nan 0.000 0.491 369 H N -0.168 118.913 119.070 0.018 0.000 2.507 369 H HA 0.243 4.799 4.556 -0.000 0.000 0.294 369 H C 1.085 176.423 175.328 0.017 0.000 1.064 369 H CA 0.397 56.457 56.048 0.020 0.000 1.138 369 H CB 0.812 30.592 29.762 0.030 0.000 1.515 369 H HN 0.394 nan 8.280 nan 0.000 0.547 370 G N 1.522 110.357 108.800 0.059 0.000 2.148 370 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 370 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 370 G C 0.209 175.144 174.900 0.058 0.000 0.981 370 G CA 0.337 45.461 45.100 0.041 0.000 0.670 370 G HN 0.512 nan 8.290 nan 0.000 0.528 371 E N 0.765 121.017 120.200 0.088 0.000 2.223 371 E HA 0.436 4.786 4.350 -0.000 0.000 0.282 371 E C 0.216 176.862 176.600 0.077 0.000 1.046 371 E CA -0.430 56.032 56.400 0.104 0.000 0.857 371 E CB 0.283 30.069 29.700 0.144 0.000 1.055 371 E HN 0.328 nan 8.360 nan 0.000 0.409 372 K N 4.913 125.350 120.400 0.060 0.000 2.240 372 K HA 0.356 4.676 4.320 -0.000 0.000 0.271 372 K C -0.604 175.987 176.600 -0.014 0.000 1.018 372 K CA -0.446 55.816 56.287 -0.040 0.000 0.874 372 K CB 1.090 33.547 32.500 -0.071 0.000 1.098 372 K HN 0.437 nan 8.250 nan 0.000 0.458 373 L N 4.296 125.490 121.223 -0.048 0.000 2.307 373 L HA 0.453 4.792 4.340 -0.000 0.000 0.284 373 L C -0.767 176.017 176.870 -0.143 0.000 1.023 373 L CA -0.993 53.866 54.840 0.032 0.000 0.810 373 L CB 0.424 42.567 42.059 0.140 0.000 1.231 373 L HN 0.507 nan 8.230 nan 0.000 0.423 374 Y N 2.123 122.442 120.300 0.031 0.000 2.528 374 Y HA 0.476 5.026 4.550 -0.001 0.000 0.335 374 Y C 0.171 176.046 175.900 -0.042 0.000 1.093 374 Y CA -0.893 57.201 58.100 -0.009 0.000 1.134 374 Y CB 1.539 39.994 38.460 -0.008 0.000 1.253 374 Y HN 0.321 nan 8.280 nan 0.000 0.478 375 L N 2.046 123.282 121.223 0.021 0.000 2.410 375 L HA 0.129 4.469 4.340 -0.000 0.000 0.273 375 L C 0.324 177.230 176.870 0.061 0.000 1.152 375 L CA -0.080 54.659 54.840 -0.168 0.000 0.855 375 L CB 0.356 41.972 42.059 -0.738 0.000 1.129 375 L HN 0.654 nan 8.230 nan 0.000 0.463 376 V N 2.380 122.428 119.914 0.224 0.000 2.911 376 V HA 0.214 4.334 4.120 -0.000 0.000 0.237 376 V C 0.437 176.713 176.094 0.304 0.000 1.156 376 V CA 0.264 62.690 62.300 0.209 0.000 1.180 376 V CB 0.443 32.357 31.823 0.152 0.000 0.932 376 V HN 0.835 nan 8.190 nan 0.000 0.483 377 R N -0.033 120.718 120.500 0.418 0.000 2.561 377 R HA 0.617 4.957 4.340 -0.000 0.000 0.266 377 R C -0.885 175.385 176.300 -0.050 0.000 1.091 377 R CA -0.123 56.126 56.100 0.248 0.000 0.927 377 R CB 1.765 32.138 30.300 0.121 0.000 1.240 377 R HN 0.270 nan 8.270 nan 0.000 0.449 378 A N 3.767 126.458 122.820 -0.216 0.000 2.546 378 A HA 0.118 4.438 4.320 -0.000 0.000 0.243 378 A C -0.025 177.440 177.584 -0.198 0.000 1.063 378 A CA -0.192 51.584 52.037 -0.435 0.000 0.757 378 A CB 0.029 18.977 19.000 -0.087 0.000 0.991 378 A HN 0.666 nan 8.150 nan 0.000 0.503 379 L N 2.519 123.606 121.223 -0.227 0.000 2.578 379 L HA 0.023 4.363 4.340 -0.000 0.000 0.279 379 L C 0.575 177.486 176.870 0.069 0.000 1.227 379 L CA 1.074 55.862 54.840 -0.087 0.000 0.900 379 L CB 0.141 42.075 42.059 -0.208 0.000 1.144 379 L HN 0.767 nan 8.230 nan 0.000 0.496 380 Q N 0.000 119.829 119.800 0.048 0.000 2.315 380 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 380 Q CA 0.000 55.836 55.803 0.054 0.000 1.022 380 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 380 Q HN 0.000 nan 8.270 nan 0.000 0.481