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 2hpp_1_P DATA FIRST_RESID 301 DATA SEQUENCE cVPDRGREYR GRLAVTTSGS RCLAWSSEQA KALSKDQDFN PAVPLAENFc DATA SEQUENCE RNPDGDEEGA WCYVADQPGD FEYcNLNYc 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 301 c HA 0.000 nan 4.570 nan 0.000 0.325 301 c C 0.000 174.057 174.090 -0.056 0.000 1.270 301 c CA 0.000 56.302 56.329 -0.045 0.000 1.963 301 c CB 0.000 42.503 42.510 -0.011 0.000 2.134 302 V N 5.370 125.227 119.914 -0.095 0.000 2.409 302 V HA 0.491 4.611 4.120 -0.000 0.000 0.290 302 V C -1.724 174.415 176.094 0.075 0.000 1.017 302 V CA -1.013 61.245 62.300 -0.070 0.000 0.841 302 V CB 1.451 33.076 31.823 -0.329 0.000 1.003 302 V HN 0.839 nan 8.190 nan 0.000 0.426 303 P HA -0.048 nan 4.420 nan 0.000 0.202 303 P C 0.232 177.624 177.300 0.152 0.000 1.027 303 P CA 0.410 63.575 63.100 0.108 0.000 0.791 303 P CB 0.128 31.869 31.700 0.068 0.000 0.612 304 D N 0.045 120.516 120.400 0.117 0.000 2.487 304 D HA -0.024 4.616 4.640 -0.000 0.000 0.243 304 D C 0.637 177.035 176.300 0.164 0.000 1.154 304 D CA 0.146 54.207 54.000 0.103 0.000 0.876 304 D CB 0.059 40.906 40.800 0.077 0.000 1.161 304 D HN -0.044 nan 8.370 nan 0.000 0.478 305 R N 3.408 123.968 120.500 0.100 0.000 2.163 305 R HA -0.157 4.183 4.340 -0.000 0.000 0.153 305 R C 0.980 177.409 176.300 0.215 0.000 0.651 305 R CA 0.801 56.908 56.100 0.012 0.000 0.595 305 R CB -1.685 28.538 30.300 -0.128 0.000 1.662 305 R HN 0.839 nan 8.270 nan 0.000 0.573 306 G N 0.620 109.680 108.800 0.434 0.000 2.225 306 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.267 306 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.267 306 G C 0.906 175.939 174.900 0.222 0.000 1.024 306 G CA 0.600 45.928 45.100 0.380 0.000 0.784 306 G HN 0.427 nan 8.290 nan 0.000 0.507 307 R N 0.345 120.943 120.500 0.163 0.000 2.371 307 R HA 0.027 4.367 4.340 -0.000 0.000 0.226 307 R C 1.826 178.169 176.300 0.072 0.000 1.132 307 R CA 1.861 58.020 56.100 0.098 0.000 1.027 307 R CB -0.030 30.314 30.300 0.073 0.000 0.848 307 R HN 0.823 nan 8.270 nan 0.000 0.479 308 E N -2.584 117.676 120.200 0.099 0.000 2.904 308 E HA -0.052 4.298 4.350 -0.000 0.000 0.162 308 E C -0.995 175.665 176.600 0.100 0.000 0.909 308 E CA -0.491 55.950 56.400 0.068 0.000 1.368 308 E CB -0.636 29.087 29.700 0.038 0.000 1.007 308 E HN 0.184 nan 8.360 nan 0.000 0.451 309 Y N 3.386 123.697 120.300 0.018 0.000 2.650 309 Y HA 0.183 4.733 4.550 -0.000 0.000 0.342 309 Y C -0.248 175.650 175.900 -0.004 0.000 1.110 309 Y CA -0.501 57.596 58.100 -0.006 0.000 1.438 309 Y CB 0.412 38.859 38.460 -0.023 0.000 1.181 309 Y HN -0.028 nan 8.280 nan 0.000 0.526 310 R N 5.424 125.724 120.500 -0.334 0.000 2.860 310 R HA 0.494 4.834 4.340 -0.000 0.000 0.282 310 R C 0.162 176.058 176.300 -0.674 0.000 1.408 310 R CA -0.208 55.725 56.100 -0.277 0.000 1.636 310 R CB 0.418 30.652 30.300 -0.109 0.000 1.187 310 R HN 0.833 nan 8.270 nan 0.000 0.611 311 G N 0.794 108.753 108.800 -1.402 0.000 2.887 311 G HA2 0.232 4.192 3.960 -0.000 0.000 0.277 311 G HA3 0.232 4.192 3.960 -0.000 0.000 0.277 311 G C -0.229 174.063 174.900 -1.012 0.000 1.346 311 G CA -0.972 43.364 45.100 -1.274 0.000 1.058 311 G HN 0.459 nan 8.290 nan 0.000 0.535 312 R N 0.005 119.989 120.500 -0.861 0.000 2.831 312 R HA 0.261 4.601 4.340 -0.000 0.000 0.337 312 R C -0.212 175.887 176.300 -0.335 0.000 1.200 312 R CA -0.552 54.800 56.100 -1.246 0.000 1.088 312 R CB -0.154 29.677 30.300 -0.781 0.000 1.397 312 R HN 0.272 nan 8.270 nan 0.000 0.581 313 L N 0.966 122.191 121.223 0.005 0.000 2.464 313 L HA 0.322 4.662 4.340 -0.000 0.000 0.264 313 L C 0.222 177.203 176.870 0.185 0.000 1.199 313 L CA 0.664 55.577 54.840 0.123 0.000 0.818 313 L CB 1.242 43.358 42.059 0.095 0.000 1.102 313 L HN 0.431 nan 8.230 nan 0.000 0.473 314 A N 3.705 126.601 122.820 0.127 0.000 2.455 314 A HA 0.444 4.764 4.320 -0.000 0.000 0.233 314 A C -1.023 176.596 177.584 0.057 0.000 0.968 314 A CA 0.186 52.306 52.037 0.137 0.000 1.189 314 A CB -0.290 18.825 19.000 0.192 0.000 1.175 314 A HN 0.548 nan 8.150 nan 0.000 0.451 315 V N -1.228 118.709 119.914 0.039 0.000 2.612 315 V HA 0.647 4.766 4.120 -0.000 0.000 0.301 315 V C 0.311 176.411 176.094 0.011 0.000 1.059 315 V CA -0.216 62.094 62.300 0.018 0.000 0.886 315 V CB 0.558 32.392 31.823 0.017 0.000 1.007 315 V HN 0.357 nan 8.190 nan 0.000 0.426 316 T N 2.115 116.671 114.554 0.003 0.000 2.788 316 T HA -0.024 4.326 4.350 -0.000 0.000 0.333 316 T C 1.499 176.206 174.700 0.012 0.000 1.090 316 T CA 1.418 63.520 62.100 0.003 0.000 1.094 316 T CB 0.909 69.762 68.868 -0.025 0.000 0.999 316 T HN 1.022 nan 8.240 nan 0.000 0.549 317 T N 1.321 115.890 114.554 0.026 0.000 2.849 317 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 317 T C 1.912 176.619 174.700 0.011 0.000 1.066 317 T CA 1.792 63.909 62.100 0.029 0.000 1.130 317 T CB -0.537 68.364 68.868 0.055 0.000 0.864 317 T HN 0.766 nan 8.240 nan 0.000 0.481 318 S N -0.188 115.510 115.700 -0.002 0.000 2.671 318 S HA 0.346 4.816 4.470 -0.000 0.000 0.220 318 S C 1.556 176.153 174.600 -0.005 0.000 0.951 318 S CA 0.632 58.827 58.200 -0.007 0.000 0.932 318 S CB -0.375 62.814 63.200 -0.019 0.000 0.777 318 S HN 0.702 nan 8.310 nan 0.000 0.508 319 G N 0.327 109.127 108.800 -0.000 0.000 2.153 319 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.252 319 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.252 319 G C 0.103 175.003 174.900 -0.001 0.000 0.994 319 G CA 0.322 45.423 45.100 0.001 0.000 0.698 319 G HN 0.652 nan 8.290 nan 0.000 0.521 320 S N -0.813 114.884 115.700 -0.005 0.000 2.616 320 S HA 0.636 5.106 4.470 -0.000 0.000 0.277 320 S C 0.566 175.163 174.600 -0.005 0.000 1.234 320 S CA -0.650 57.546 58.200 -0.008 0.000 1.028 320 S CB 1.261 64.451 63.200 -0.016 0.000 0.988 320 S HN 0.564 nan 8.310 nan 0.000 0.522 321 R N 1.686 122.183 120.500 -0.004 0.000 2.255 321 R HA 0.355 4.695 4.340 -0.000 0.000 0.326 321 R C -0.822 175.467 176.300 -0.019 0.000 0.986 321 R CA -0.554 55.544 56.100 -0.004 0.000 0.847 321 R CB 0.099 30.400 30.300 0.002 0.000 1.111 321 R HN 0.688 nan 8.270 nan 0.000 0.452 322 C N 5.760 125.040 119.300 -0.033 0.000 2.378 322 C HA -0.045 4.415 4.460 -0.000 0.000 0.395 322 C C 0.876 175.806 174.990 -0.100 0.000 1.476 322 C CA -0.207 58.756 59.018 -0.091 0.000 1.541 322 C CB -1.294 26.375 27.740 -0.119 0.000 2.524 322 C HN 0.713 nan 8.230 nan 0.000 0.595 323 L N 3.582 124.743 121.223 -0.104 0.000 2.289 323 L HA 0.680 5.020 4.340 -0.000 0.000 0.285 323 L C 0.576 177.360 176.870 -0.143 0.000 1.049 323 L CA -0.492 54.301 54.840 -0.077 0.000 0.804 323 L CB 0.791 42.835 42.059 -0.025 0.000 1.195 323 L HN 0.787 nan 8.230 nan 0.000 0.428 324 A N 3.993 126.749 122.820 -0.107 0.000 2.589 324 A HA -0.169 4.151 4.320 -0.000 0.000 0.265 324 A C 0.816 178.399 177.584 -0.002 0.000 0.973 324 A CA 0.635 52.625 52.037 -0.079 0.000 0.902 324 A CB -0.674 18.310 19.000 -0.027 0.000 0.846 324 A HN 1.099 nan 8.150 nan 0.000 0.489 325 W N 1.867 123.184 121.300 0.029 0.000 2.279 325 W HA -0.298 4.362 4.660 -0.000 0.000 0.298 325 W C 2.071 178.619 176.519 0.049 0.000 1.228 325 W CA 1.596 58.986 57.345 0.075 0.000 1.230 325 W CB -0.028 29.456 29.460 0.040 0.000 1.138 325 W HN 0.885 nan 8.180 nan 0.000 0.532 326 S N -1.819 114.029 115.700 0.246 0.000 2.602 326 S HA 0.228 4.698 4.470 -0.000 0.000 0.240 326 S C 0.490 175.124 174.600 0.057 0.000 0.992 326 S CA -0.193 58.084 58.200 0.129 0.000 0.971 326 S CB 0.207 63.461 63.200 0.090 0.000 0.855 326 S HN 0.061 nan 8.310 nan 0.000 0.481 327 S N 1.571 117.294 115.700 0.038 0.000 2.622 327 S HA -0.059 4.411 4.470 -0.000 0.000 0.251 327 S C 1.065 175.660 174.600 -0.009 0.000 1.402 327 S CA 0.175 58.373 58.200 -0.003 0.000 0.972 327 S CB 0.420 63.605 63.200 -0.025 0.000 0.913 327 S HN 0.643 nan 8.310 nan 0.000 0.573 328 E N -0.460 119.728 120.200 -0.020 0.000 2.479 328 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 328 E C 0.680 177.254 176.600 -0.044 0.000 1.049 328 E CA 0.125 56.511 56.400 -0.024 0.000 0.870 328 E CB 0.003 29.691 29.700 -0.019 0.000 0.944 328 E HN 0.688 nan 8.360 nan 0.000 0.492 329 Q N -1.452 118.311 119.800 -0.062 0.000 2.149 329 Q HA 0.354 4.694 4.340 -0.000 0.000 0.221 329 Q C 0.847 176.742 176.000 -0.176 0.000 0.807 329 Q CA 0.291 56.039 55.803 -0.091 0.000 1.000 329 Q CB 1.340 30.038 28.738 -0.066 0.000 1.157 329 Q HN 0.140 nan 8.270 nan 0.000 0.487 330 A N 0.371 123.083 122.820 -0.181 0.000 2.288 330 A HA 0.179 4.499 4.320 -0.000 0.000 0.216 330 A C 1.736 179.194 177.584 -0.209 0.000 1.199 330 A CA 0.240 52.069 52.037 -0.348 0.000 0.891 330 A CB 0.317 19.239 19.000 -0.130 0.000 0.923 330 A HN -0.012 nan 8.150 nan 0.000 0.500 331 K N 0.244 120.583 120.400 -0.102 0.000 2.334 331 K HA 0.403 4.723 4.320 -0.000 0.000 0.195 331 K C 1.681 178.227 176.600 -0.091 0.000 1.045 331 K CA 1.036 57.294 56.287 -0.047 0.000 1.004 331 K CB -0.391 32.099 32.500 -0.016 0.000 0.837 331 K HN 0.243 nan 8.250 nan 0.000 0.510 332 A N 1.155 123.907 122.820 -0.113 0.000 1.821 332 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 332 A C 2.093 179.613 177.584 -0.106 0.000 1.214 332 A CA 1.538 53.517 52.037 -0.096 0.000 0.608 332 A CB -1.026 17.921 19.000 -0.089 0.000 0.862 332 A HN 0.229 nan 8.150 nan 0.000 0.448 333 L N -0.299 120.836 121.223 -0.147 0.000 2.051 333 L HA -0.235 4.105 4.340 -0.000 0.000 0.214 333 L C 2.760 179.606 176.870 -0.039 0.000 1.076 333 L CA 1.674 56.458 54.840 -0.093 0.000 0.758 333 L CB -0.450 41.489 42.059 -0.199 0.000 0.890 333 L HN 0.386 nan 8.230 nan 0.000 0.433 334 S N -0.735 114.908 115.700 -0.094 0.000 2.474 334 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 334 S C 1.994 176.377 174.600 -0.362 0.000 0.997 334 S CA 0.945 59.032 58.200 -0.189 0.000 0.949 334 S CB -0.102 63.064 63.200 -0.056 0.000 0.766 334 S HN 0.384 nan 8.310 nan 0.000 0.517 335 K N 1.580 121.861 120.400 -0.197 0.000 2.044 335 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 335 K C 0.739 177.257 176.600 -0.136 0.000 1.049 335 K CA 1.581 57.767 56.287 -0.168 0.000 0.945 335 K CB -0.675 31.764 32.500 -0.102 0.000 0.724 335 K HN 0.232 nan 8.250 nan 0.000 0.440 336 D N 1.405 121.751 120.400 -0.090 0.000 2.371 336 D HA -0.049 4.591 4.640 -0.000 0.000 0.221 336 D C 0.715 176.986 176.300 -0.049 0.000 0.986 336 D CA 0.424 54.392 54.000 -0.054 0.000 0.899 336 D CB 0.155 40.939 40.800 -0.026 0.000 0.902 336 D HN 0.374 nan 8.370 nan 0.000 0.530 337 Q N 0.350 120.093 119.800 -0.096 0.000 2.544 337 Q HA 0.149 4.489 4.340 -0.000 0.000 0.194 337 Q C -0.600 175.406 176.000 0.010 0.000 1.104 337 Q CA 0.138 55.935 55.803 -0.011 0.000 1.131 337 Q CB 0.629 29.428 28.738 0.102 0.000 1.210 337 Q HN -0.159 nan 8.270 nan 0.000 0.639 338 D N 0.095 120.617 120.400 0.204 0.000 2.446 338 D HA 0.280 4.920 4.640 -0.000 0.000 0.251 338 D C -1.610 174.962 176.300 0.453 0.000 1.137 338 D CA -0.214 53.914 54.000 0.214 0.000 0.890 338 D CB 0.367 41.245 40.800 0.130 0.000 1.071 338 D HN 0.136 nan 8.370 nan 0.000 0.528 339 F N 1.555 121.529 119.950 0.040 0.000 2.421 339 F HA 0.360 4.887 4.527 0.000 0.000 0.337 339 F C 0.857 176.659 175.800 0.002 0.000 1.105 339 F CA -1.558 56.459 58.000 0.029 0.000 1.049 339 F CB 0.950 39.953 39.000 0.005 0.000 1.139 339 F HN 0.203 nan 8.300 nan 0.000 0.479 340 N N 3.947 122.721 118.700 0.123 0.000 2.472 340 N HA 0.329 5.069 4.740 -0.000 0.000 0.277 340 N C -2.510 173.011 175.510 0.019 0.000 1.081 340 N CA -1.466 51.615 53.050 0.052 0.000 0.973 340 N CB 1.102 39.602 38.487 0.023 0.000 1.105 340 N HN 0.130 nan 8.380 nan 0.000 0.470 341 P HA 0.191 nan 4.420 nan 0.000 0.225 341 P C -0.880 176.418 177.300 -0.004 0.000 1.813 341 P CA 0.124 63.228 63.100 0.007 0.000 1.013 341 P CB 0.594 32.302 31.700 0.013 0.000 1.961 342 A N 0.614 123.425 122.820 -0.016 0.000 1.485 342 A HA 0.044 4.364 4.320 -0.000 0.000 0.211 342 A C 0.363 177.928 177.584 -0.032 0.000 1.759 342 A CA 0.129 52.156 52.037 -0.016 0.000 1.385 342 A CB -0.148 18.847 19.000 -0.008 0.000 1.293 342 A HN 0.177 nan 8.150 nan 0.000 0.400 343 V N 4.666 124.551 119.914 -0.048 0.000 2.416 343 V HA 0.337 4.457 4.120 -0.000 0.000 0.260 343 V C -2.644 173.378 176.094 -0.120 0.000 1.018 343 V CA -1.371 60.878 62.300 -0.085 0.000 1.120 343 V CB 0.301 32.049 31.823 -0.126 0.000 1.081 343 V HN 0.358 nan 8.190 nan 0.000 0.474 344 P HA 0.292 nan 4.420 nan 0.000 0.286 344 P C -0.719 176.484 177.300 -0.161 0.000 1.269 344 P CA -0.540 62.503 63.100 -0.094 0.000 0.787 344 P CB 1.225 32.903 31.700 -0.037 0.000 0.920 345 L N 2.962 124.039 121.223 -0.243 0.000 2.328 345 L HA 0.367 4.707 4.340 -0.000 0.000 0.280 345 L C 0.625 177.426 176.870 -0.115 0.000 1.111 345 L CA -0.164 54.408 54.840 -0.445 0.000 0.909 345 L CB -0.315 41.284 42.059 -0.766 0.000 1.277 345 L HN 0.390 nan 8.230 nan 0.000 0.433 346 A N 3.890 126.725 122.820 0.024 0.000 2.395 346 A HA 0.380 4.700 4.320 -0.000 0.000 0.286 346 A C 1.031 178.482 177.584 -0.223 0.000 1.193 346 A CA -0.198 51.832 52.037 -0.011 0.000 0.852 346 A CB -0.280 18.860 19.000 0.233 0.000 1.118 346 A HN 0.893 nan 8.150 nan 0.000 0.524 347 E N 2.025 122.086 120.200 -0.233 0.000 3.533 347 E HA -0.420 3.930 4.350 -0.000 0.000 0.457 347 E C 0.561 177.052 176.600 -0.182 0.000 1.598 347 E CA 2.308 58.532 56.400 -0.293 0.000 1.248 347 E CB -0.734 28.540 29.700 -0.711 0.000 1.278 347 E HN 1.108 nan 8.360 nan 0.000 0.395 348 N N 0.071 118.555 118.700 -0.360 0.000 2.475 348 N HA 0.221 4.961 4.740 -0.000 0.000 0.272 348 N C -0.831 174.646 175.510 -0.055 0.000 1.482 348 N CA -0.399 52.500 53.050 -0.251 0.000 0.863 348 N CB 0.298 38.692 38.487 -0.154 0.000 1.400 348 N HN -0.065 nan 8.380 nan 0.000 0.489 349 F N 1.195 121.212 119.950 0.113 0.000 2.399 349 F HA 0.344 4.871 4.527 0.000 0.000 0.342 349 F C 1.174 177.136 175.800 0.270 0.000 1.106 349 F CA -1.963 56.155 58.000 0.197 0.000 1.196 349 F CB 0.463 39.623 39.000 0.266 0.000 1.163 349 F HN 0.092 nan 8.300 nan 0.000 0.547 350 c N 3.631 122.494 118.600 0.437 0.000 2.634 350 c HA 0.467 5.037 4.570 -0.000 0.000 0.418 350 c C 0.731 175.039 174.090 0.363 0.000 1.373 350 c CA -0.030 56.443 56.329 0.240 0.000 1.756 350 c CB -0.824 41.694 42.510 0.013 0.000 2.589 350 c HN 0.763 nan 8.230 nan 0.000 0.602 351 R N 1.739 122.358 120.500 0.199 0.000 2.795 351 R HA 0.408 4.748 4.340 -0.000 0.000 0.268 351 R C -0.510 175.570 176.300 -0.366 0.000 1.041 351 R CA -0.555 55.572 56.100 0.046 0.000 0.927 351 R CB 0.725 31.017 30.300 -0.012 0.000 1.235 351 R HN 0.627 nan 8.270 nan 0.000 0.463 352 N N 1.419 119.930 118.700 -0.316 0.000 2.723 352 N HA 0.218 4.958 4.740 -0.000 0.000 0.290 352 N C -2.180 173.204 175.510 -0.211 0.000 1.882 352 N CA -1.796 51.098 53.050 -0.261 0.000 0.851 352 N CB 1.011 39.555 38.487 0.094 0.000 1.234 352 N HN 0.243 nan 8.380 nan 0.000 0.491 353 P HA -0.022 nan 4.420 nan 0.000 0.228 353 P C 0.450 177.553 177.300 -0.328 0.000 1.151 353 P CA 0.931 63.706 63.100 -0.542 0.000 0.770 353 P CB 0.706 31.755 31.700 -1.085 0.000 0.786 354 D N -0.681 119.689 120.400 -0.049 0.000 2.121 354 D HA 0.131 4.771 4.640 -0.000 0.000 0.209 354 D C 1.725 178.065 176.300 0.067 0.000 0.981 354 D CA 2.095 56.134 54.000 0.065 0.000 0.875 354 D CB -0.524 40.386 40.800 0.184 0.000 1.016 354 D HN 0.176 nan 8.370 nan 0.000 0.452 355 G N -0.170 108.702 108.800 0.121 0.000 2.321 355 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.174 355 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.174 355 G C -0.353 174.605 174.900 0.095 0.000 1.008 355 G CA -0.057 45.095 45.100 0.087 0.000 0.739 355 G HN 0.290 nan 8.290 nan 0.000 0.502 356 D N 1.595 122.088 120.400 0.155 0.000 2.982 356 D HA -0.001 4.639 4.640 -0.000 0.000 0.222 356 D C 1.806 178.143 176.300 0.062 0.000 1.124 356 D CA 1.049 55.113 54.000 0.107 0.000 0.810 356 D CB 0.535 41.450 40.800 0.191 0.000 1.152 356 D HN 0.738 nan 8.370 nan 0.000 0.538 357 E N 2.794 122.989 120.200 -0.009 0.000 2.209 357 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 357 E C 1.447 177.965 176.600 -0.137 0.000 0.993 357 E CA 1.241 57.607 56.400 -0.057 0.000 0.819 357 E CB 0.015 29.681 29.700 -0.057 0.000 0.745 357 E HN 0.479 nan 8.360 nan 0.000 0.477 358 E N 1.169 121.263 120.200 -0.177 0.000 2.033 358 E HA 0.104 4.454 4.350 -0.000 0.000 0.189 358 E C 0.860 177.198 176.600 -0.437 0.000 0.979 358 E CA 1.512 57.679 56.400 -0.389 0.000 0.802 358 E CB 0.092 29.336 29.700 -0.761 0.000 0.763 358 E HN 0.322 nan 8.360 nan 0.000 0.449 359 G N -1.267 107.440 108.800 -0.154 0.000 2.368 359 G HA2 0.414 4.374 3.960 -0.000 0.000 0.269 359 G HA3 0.414 4.374 3.960 -0.000 0.000 0.269 359 G C -1.328 173.878 174.900 0.510 0.000 1.291 359 G CA -0.418 44.665 45.100 -0.028 0.000 0.903 359 G HN 0.456 nan 8.290 nan 0.000 0.483 360 A N 0.151 123.233 122.820 0.438 0.000 2.362 360 A HA 0.693 5.013 4.320 -0.000 0.000 0.276 360 A C 0.192 178.043 177.584 0.444 0.000 1.153 360 A CA 0.130 52.354 52.037 0.311 0.000 0.813 360 A CB -0.171 18.880 19.000 0.085 0.000 1.081 360 A HN 1.362 nan 8.150 nan 0.000 0.507 361 W N 0.795 122.231 121.300 0.227 0.000 3.307 361 W HA 0.709 5.369 4.660 -0.000 0.000 0.325 361 W C -0.306 176.253 176.519 0.068 0.000 1.255 361 W CA -0.783 56.607 57.345 0.075 0.000 1.006 361 W CB 0.220 29.609 29.460 -0.120 0.000 1.608 361 W HN 1.345 nan 8.180 nan 0.000 0.620 362 C N -1.253 118.160 119.300 0.188 0.000 3.216 362 C HA 0.610 5.070 4.460 -0.000 0.000 0.346 362 C C -1.219 173.667 174.990 -0.173 0.000 1.384 362 C CA -1.045 57.845 59.018 -0.213 0.000 1.208 362 C CB 0.427 28.029 27.740 -0.230 0.000 1.483 362 C HN 0.699 nan 8.230 nan 0.000 0.453 363 Y N -0.081 120.117 120.300 -0.170 0.000 2.334 363 Y HA 0.618 5.168 4.550 -0.000 0.000 0.325 363 Y C 1.150 177.037 175.900 -0.020 0.000 1.308 363 Y CA 0.121 58.229 58.100 0.013 0.000 1.389 363 Y CB 1.175 39.630 38.460 -0.009 0.000 1.328 363 Y HN 0.508 nan 8.280 nan 0.000 0.532 364 V N -0.656 119.377 119.914 0.199 0.000 3.400 364 V HA 0.521 4.641 4.120 -0.000 0.000 0.281 364 V C -0.022 176.113 176.094 0.069 0.000 1.617 364 V CA 0.764 63.108 62.300 0.073 0.000 1.044 364 V CB 0.332 32.165 31.823 0.016 0.000 0.858 364 V HN 0.896 nan 8.190 nan 0.000 0.425 365 A N 0.523 123.410 122.820 0.113 0.000 2.552 365 A HA 0.477 4.797 4.320 -0.000 0.000 0.308 365 A C -0.848 176.777 177.584 0.068 0.000 1.114 365 A CA 0.411 52.489 52.037 0.068 0.000 0.610 365 A CB 0.109 19.139 19.000 0.050 0.000 1.402 365 A HN 0.148 nan 8.150 nan 0.000 0.563 366 D N -0.158 120.262 120.400 0.033 0.000 2.402 366 D HA 0.171 4.811 4.640 -0.000 0.000 0.216 366 D C 0.047 176.360 176.300 0.022 0.000 1.128 366 D CA 0.263 54.265 54.000 0.003 0.000 0.833 366 D CB 0.477 41.269 40.800 -0.013 0.000 0.971 366 D HN 0.470 nan 8.370 nan 0.000 0.503 367 Q N 0.832 120.667 119.800 0.059 0.000 2.399 367 Q HA 0.414 4.754 4.340 -0.000 0.000 0.276 367 Q C -2.680 173.384 176.000 0.107 0.000 1.098 367 Q CA -2.315 53.525 55.803 0.062 0.000 0.827 367 Q CB 2.327 31.091 28.738 0.044 0.000 1.386 367 Q HN -0.056 nan 8.270 nan 0.000 0.443 368 P HA -0.061 nan 4.420 nan 0.000 0.261 368 P C 0.504 177.889 177.300 0.142 0.000 1.183 368 P CA 1.185 64.360 63.100 0.124 0.000 0.761 368 P CB 0.322 32.071 31.700 0.081 0.000 0.785 369 G N 2.842 111.778 108.800 0.227 0.000 2.234 369 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.235 369 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.235 369 G C 0.137 175.158 174.900 0.202 0.000 0.997 369 G CA -0.293 44.951 45.100 0.240 0.000 0.623 369 G HN 0.519 nan 8.290 nan 0.000 0.514 370 D N 1.120 121.651 120.400 0.218 0.000 2.671 370 D HA 0.472 5.112 4.640 -0.000 0.000 0.228 370 D C 0.323 176.797 176.300 0.290 0.000 1.102 370 D CA 0.712 54.812 54.000 0.167 0.000 1.044 370 D CB -0.752 40.130 40.800 0.136 0.000 1.113 370 D HN 0.593 nan 8.370 nan 0.000 0.480 371 F N -1.436 118.537 119.950 0.038 0.000 2.715 371 F HA 0.685 5.212 4.527 -0.000 0.000 0.318 371 F C -1.209 174.525 175.800 -0.110 0.000 1.141 371 F CA -0.967 57.006 58.000 -0.044 0.000 0.950 371 F CB 1.744 40.660 39.000 -0.139 0.000 1.374 371 F HN -0.201 nan 8.300 nan 0.000 0.477 372 E N 0.045 119.917 120.200 -0.548 0.000 2.416 372 E HA 0.309 4.659 4.350 -0.000 0.000 0.280 372 E C -1.994 174.464 176.600 -0.237 0.000 1.055 372 E CA -0.816 55.227 56.400 -0.595 0.000 0.825 372 E CB 2.246 31.789 29.700 -0.262 0.000 1.312 372 E HN 0.606 nan 8.360 nan 0.000 0.452 373 Y N -0.148 120.168 120.300 0.026 0.000 2.289 373 Y HA 0.409 4.959 4.550 -0.000 0.000 0.332 373 Y C 0.248 176.205 175.900 0.095 0.000 1.324 373 Y CA -0.224 57.976 58.100 0.167 0.000 1.478 373 Y CB 0.891 39.432 38.460 0.135 0.000 1.378 373 Y HN 0.367 nan 8.280 nan 0.000 0.558 374 c N 1.121 119.907 118.600 0.310 0.000 2.563 374 c HA 0.241 4.811 4.570 -0.000 0.000 0.314 374 c C 0.105 174.267 174.090 0.120 0.000 1.199 374 c CA -1.378 55.030 56.329 0.131 0.000 1.564 374 c CB 1.022 43.556 42.510 0.040 0.000 2.173 374 c HN 0.791 nan 8.230 nan 0.000 0.485 375 N N 2.757 121.484 118.700 0.046 0.000 2.549 375 N HA 0.275 5.015 4.740 -0.000 0.000 0.267 375 N C -0.739 174.733 175.510 -0.063 0.000 1.182 375 N CA -0.218 52.848 53.050 0.026 0.000 1.019 375 N CB 0.094 38.590 38.487 0.014 0.000 1.380 375 N HN 0.374 nan 8.380 nan 0.000 0.505 376 L N 1.312 122.468 121.223 -0.113 0.000 2.211 376 L HA 0.441 4.781 4.340 -0.000 0.000 0.259 376 L C 0.414 177.084 176.870 -0.334 0.000 1.031 376 L CA -0.892 53.750 54.840 -0.331 0.000 0.877 376 L CB 0.365 42.078 42.059 -0.577 0.000 1.457 376 L HN 0.340 nan 8.230 nan 0.000 0.466 377 N N -0.780 117.687 118.700 -0.389 0.000 2.446 377 N HA 0.417 5.157 4.740 -0.000 0.000 0.265 377 N C -1.377 173.930 175.510 -0.338 0.000 0.975 377 N CA -0.343 52.576 53.050 -0.218 0.000 0.928 377 N CB 0.949 39.380 38.487 -0.093 0.000 1.160 377 N HN 0.310 nan 8.380 nan 0.000 0.495 378 Y N 1.328 121.626 120.300 -0.004 0.000 2.418 378 Y HA 0.405 4.955 4.550 -0.000 0.000 0.327 378 Y C 0.926 176.828 175.900 0.004 0.000 1.309 378 Y CA -0.649 57.453 58.100 0.003 0.000 1.423 378 Y CB 0.607 39.066 38.460 -0.003 0.000 1.423 378 Y HN 0.377 nan 8.280 nan 0.000 0.532 379 c N 0.000 118.698 118.600 0.163 0.000 2.653 379 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 379 c CA 0.000 56.381 56.329 0.087 0.000 1.963 379 c CB 0.000 42.548 42.510 0.064 0.000 2.134 379 c HN 0.000 nan 8.230 nan 0.000 0.568