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 1wwa_1_Y DATA FIRST_RESID 278 DATA SEQUENCE VQVNVSFPAS VQLHTAVEMH HWcIPFSVDG QPAPSLRWLF NGSVLNETSF DATA SEQUENCE IFTEFLEPAA NETVRHGcLR LNQPTHVNNG NYTLLAANPF GQASASIMAA DATA SEQUENCE FMDNP 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 278 V HA 0.000 nan 4.120 nan 0.000 0.244 278 V C 0.000 176.047 176.094 -0.079 0.000 1.182 278 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 278 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 279 Q N 1.169 120.919 119.800 -0.082 0.000 2.325 279 Q HA 0.619 4.959 4.340 -0.000 0.000 0.262 279 Q C -0.845 175.061 176.000 -0.156 0.000 0.968 279 Q CA -0.475 55.257 55.803 -0.118 0.000 0.877 279 Q CB 1.847 30.538 28.738 -0.078 0.000 1.253 279 Q HN 0.839 nan 8.270 nan 0.000 0.448 280 V N 1.129 120.872 119.914 -0.286 0.000 2.539 280 V HA 0.424 4.544 4.120 -0.000 0.000 0.292 280 V C 0.079 175.953 176.094 -0.368 0.000 1.045 280 V CA -0.337 61.757 62.300 -0.343 0.000 0.945 280 V CB 1.477 32.986 31.823 -0.524 0.000 0.993 280 V HN 0.863 nan 8.190 nan 0.000 0.464 281 N N 1.274 119.922 118.700 -0.087 0.000 2.145 281 N HA 0.312 5.052 4.740 -0.000 0.000 0.219 281 N C -0.350 175.360 175.510 0.333 0.000 1.266 281 N CA 0.424 53.550 53.050 0.126 0.000 0.902 281 N CB 1.966 40.492 38.487 0.066 0.000 1.078 281 N HN 0.774 nan 8.380 nan 0.000 0.513 282 V N -1.468 118.642 119.914 0.327 0.000 2.888 282 V HA 0.488 4.608 4.120 -0.000 0.000 0.309 282 V C -0.762 175.523 176.094 0.318 0.000 1.114 282 V CA -0.548 61.917 62.300 0.275 0.000 0.940 282 V CB 1.750 33.648 31.823 0.125 0.000 1.021 282 V HN 0.108 nan 8.190 nan 0.000 0.426 283 S N 4.247 120.045 115.700 0.163 0.000 3.527 283 S HA -0.126 4.344 4.470 -0.000 0.000 0.409 283 S C -0.597 174.122 174.600 0.199 0.000 0.900 283 S CA 1.458 59.714 58.200 0.093 0.000 1.320 283 S CB -2.178 61.068 63.200 0.077 0.000 0.915 283 S HN 2.179 nan 8.310 nan 0.000 0.575 284 F N -1.569 118.381 119.950 0.000 0.000 2.626 284 F HA 0.890 5.417 4.527 0.000 0.000 0.311 284 F C -2.408 173.392 175.800 -0.001 0.000 1.088 284 F CA -2.989 55.011 58.000 -0.000 0.000 0.949 284 F CB -0.565 38.435 39.000 0.001 0.000 1.322 284 F HN -0.010 nan 8.300 nan 0.000 0.461 285 P HA 0.377 nan 4.420 nan 0.000 0.269 285 P C -0.775 176.514 177.300 -0.018 0.000 1.217 285 P CA -0.292 62.819 63.100 0.017 0.000 0.783 285 P CB 0.328 32.066 31.700 0.063 0.000 0.898 286 A N 1.690 124.481 122.820 -0.048 0.000 2.401 286 A HA 0.526 4.846 4.320 -0.000 0.000 0.259 286 A C 0.271 177.863 177.584 0.012 0.000 1.103 286 A CA -0.116 51.895 52.037 -0.043 0.000 0.789 286 A CB -0.178 18.791 19.000 -0.051 0.000 1.035 286 A HN 0.590 nan 8.150 nan 0.000 0.491 287 S N 0.821 116.540 115.700 0.032 0.000 2.548 287 S HA 0.751 5.221 4.470 -0.000 0.000 0.286 287 S C -0.861 173.750 174.600 0.019 0.000 1.098 287 S CA -0.715 57.507 58.200 0.036 0.000 0.930 287 S CB 1.570 64.811 63.200 0.068 0.000 1.070 287 S HN 1.193 nan 8.310 nan 0.000 0.480 288 V N 1.450 121.364 119.914 0.000 0.000 2.876 288 V HA 0.694 4.814 4.120 -0.000 0.000 0.312 288 V C -1.399 174.668 176.094 -0.044 0.000 1.085 288 V CA -0.413 61.877 62.300 -0.017 0.000 0.945 288 V CB 2.122 33.931 31.823 -0.023 0.000 1.017 288 V HN 1.038 nan 8.190 nan 0.000 0.428 289 Q N 3.441 123.194 119.800 -0.079 0.000 2.268 289 Q HA 0.530 4.870 4.340 -0.000 0.000 0.266 289 Q C -2.276 173.539 176.000 -0.308 0.000 1.006 289 Q CA -0.641 55.053 55.803 -0.181 0.000 0.824 289 Q CB 2.152 30.779 28.738 -0.184 0.000 1.306 289 Q HN 0.589 nan 8.270 nan 0.000 0.424 290 L N 3.566 124.601 121.223 -0.313 0.000 2.331 290 L HA 0.548 4.888 4.340 -0.000 0.000 0.275 290 L C -0.453 176.175 176.870 -0.403 0.000 1.022 290 L CA -0.209 54.467 54.840 -0.274 0.000 0.812 290 L CB 1.403 43.391 42.059 -0.119 0.000 1.257 290 L HN 0.685 nan 8.230 nan 0.000 0.435 291 H N 0.468 119.533 119.070 -0.008 0.000 2.737 291 H HA 0.434 4.990 4.556 -0.000 0.000 0.358 291 H C -0.553 174.767 175.328 -0.014 0.000 1.187 291 H CA -0.824 55.218 56.048 -0.009 0.000 1.221 291 H CB 1.255 31.012 29.762 -0.009 0.000 1.799 291 H HN 0.428 nan 8.280 nan 0.000 0.568 292 T N 1.100 115.732 114.554 0.130 0.000 2.928 292 T HA 0.228 4.578 4.350 -0.000 0.000 0.305 292 T C 0.635 175.356 174.700 0.036 0.000 1.035 292 T CA -0.379 61.754 62.100 0.055 0.000 1.145 292 T CB 0.259 69.149 68.868 0.037 0.000 0.963 292 T HN 0.611 nan 8.240 nan 0.000 0.545 293 A N 3.131 125.957 122.820 0.010 0.000 2.520 293 A HA 0.446 4.766 4.320 -0.000 0.000 0.245 293 A C 0.093 177.657 177.584 -0.033 0.000 1.072 293 A CA -0.321 51.709 52.037 -0.012 0.000 0.761 293 A CB 0.078 19.066 19.000 -0.020 0.000 1.004 293 A HN 0.689 nan 8.150 nan 0.000 0.499 294 V N 2.794 122.674 119.914 -0.057 0.000 2.656 294 V HA 0.288 4.408 4.120 -0.000 0.000 0.307 294 V C 0.041 176.041 176.094 -0.156 0.000 1.051 294 V CA -0.631 61.612 62.300 -0.095 0.000 0.893 294 V CB 1.912 33.682 31.823 -0.089 0.000 0.999 294 V HN 1.053 nan 8.190 nan 0.000 0.426 295 E N 3.816 123.890 120.200 -0.210 0.000 2.223 295 E HA 0.227 4.577 4.350 -0.000 0.000 0.282 295 E C 0.802 177.108 176.600 -0.489 0.000 1.046 295 E CA -0.206 56.020 56.400 -0.291 0.000 0.857 295 E CB 1.019 30.574 29.700 -0.241 0.000 1.055 295 E HN 0.635 nan 8.360 nan 0.000 0.409 296 M N 2.488 121.832 119.600 -0.426 0.000 2.659 296 M HA 0.020 4.500 4.480 -0.000 0.000 0.243 296 M C -0.345 175.778 176.300 -0.295 0.000 1.111 296 M CA 0.416 55.452 55.300 -0.441 0.000 1.070 296 M CB -0.491 31.757 32.600 -0.586 0.000 1.525 296 M HN 0.652 nan 8.290 nan 0.000 0.517 297 H N -0.086 118.926 119.070 -0.096 0.000 2.765 297 H HA -0.155 4.401 4.556 -0.000 0.000 0.332 297 H C -0.556 174.926 175.328 0.256 0.000 1.180 297 H CA -0.154 55.932 56.048 0.064 0.000 1.142 297 H CB -2.072 27.805 29.762 0.192 0.000 1.576 297 H HN 0.584 nan 8.280 nan 0.000 0.420 298 H N -0.050 119.057 119.070 0.062 0.000 2.476 298 H HA 0.178 4.734 4.556 -0.000 0.000 0.328 298 H C -0.176 175.139 175.328 -0.022 0.000 1.073 298 H CA -0.854 55.230 56.048 0.060 0.000 1.229 298 H CB 0.877 30.635 29.762 -0.006 0.000 1.432 298 H HN 0.228 nan 8.280 nan 0.000 0.477 299 W N 2.512 123.835 121.300 0.039 0.000 2.578 299 W HA 0.460 5.120 4.660 -0.000 0.000 0.353 299 W C -0.431 176.039 176.519 -0.081 0.000 1.088 299 W CA -0.622 56.731 57.345 0.014 0.000 1.235 299 W CB 1.398 30.897 29.460 0.066 0.000 1.362 299 W HN 0.454 nan 8.180 nan 0.000 0.592 300 c N 4.096 122.826 118.600 0.217 0.000 2.481 300 c HA 0.679 5.248 4.570 -0.000 0.000 0.324 300 c C -0.705 173.449 174.090 0.105 0.000 1.170 300 c CA -0.763 55.605 56.329 0.065 0.000 1.361 300 c CB -0.532 41.983 42.510 0.009 0.000 1.977 300 c HN 0.595 nan 8.230 nan 0.000 0.459 301 I N 7.690 128.280 120.570 0.034 0.000 2.337 301 I HA 0.328 4.498 4.170 -0.000 0.000 0.285 301 I C -2.019 174.207 176.117 0.181 0.000 1.041 301 I CA -1.663 59.688 61.300 0.085 0.000 1.199 301 I CB 1.474 39.457 38.000 -0.028 0.000 1.370 301 I HN 0.511 nan 8.210 nan 0.000 0.470 302 P HA 0.251 nan 4.420 nan 0.000 0.275 302 P C -0.954 176.486 177.300 0.234 0.000 1.227 302 P CA 0.091 63.246 63.100 0.092 0.000 0.781 302 P CB 0.473 32.193 31.700 0.033 0.000 0.906 303 F N -1.128 118.924 119.950 0.169 0.000 2.685 303 F HA 0.824 5.351 4.527 -0.000 0.000 0.315 303 F C -1.078 174.828 175.800 0.175 0.000 1.126 303 F CA -1.076 57.029 58.000 0.175 0.000 0.950 303 F CB 1.025 40.153 39.000 0.213 0.000 1.360 303 F HN 0.100 nan 8.300 nan 0.000 0.469 304 S N 0.779 116.687 115.700 0.346 0.000 2.548 304 S HA 0.765 5.235 4.470 -0.000 0.000 0.276 304 S C -1.693 173.043 174.600 0.227 0.000 1.129 304 S CA -0.702 57.616 58.200 0.196 0.000 0.931 304 S CB 2.068 65.384 63.200 0.193 0.000 1.068 304 S HN 0.656 nan 8.310 nan 0.000 0.480 305 V N 2.866 122.870 119.914 0.149 0.000 2.569 305 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 305 V C -1.065 175.055 176.094 0.043 0.000 1.044 305 V CA -0.613 61.764 62.300 0.128 0.000 0.874 305 V CB 2.019 33.963 31.823 0.201 0.000 1.002 305 V HN 0.814 nan 8.190 nan 0.000 0.424 306 D N 2.262 122.680 120.400 0.029 0.000 2.350 306 D HA 0.886 5.526 4.640 -0.000 0.000 0.238 306 D C 0.001 176.311 176.300 0.017 0.000 0.989 306 D CA 0.382 54.388 54.000 0.010 0.000 0.921 306 D CB 2.433 43.237 40.800 0.006 0.000 1.297 306 D HN 0.917 nan 8.370 nan 0.000 0.490 307 G N 1.046 109.852 108.800 0.010 0.000 2.358 307 G HA2 0.356 4.315 3.960 -0.000 0.000 0.303 307 G HA3 0.356 4.315 3.960 -0.000 0.000 0.303 307 G C -1.954 172.954 174.900 0.013 0.000 1.537 307 G CA -0.653 44.458 45.100 0.019 0.000 0.928 307 G HN 0.299 nan 8.290 nan 0.000 0.656 308 Q N 1.027 120.836 119.800 0.015 0.000 2.374 308 Q HA 0.348 4.688 4.340 -0.000 0.000 0.250 308 Q C -2.415 173.624 176.000 0.064 0.000 0.918 308 Q CA -1.153 54.654 55.803 0.007 0.000 0.778 308 Q CB 2.982 31.690 28.738 -0.050 0.000 1.328 308 Q HN 0.626 nan 8.270 nan 0.000 0.445 309 P HA 0.139 nan 4.420 nan 0.000 0.271 309 P C -0.539 176.797 177.300 0.060 0.000 1.244 309 P CA -0.303 62.846 63.100 0.082 0.000 0.793 309 P CB 0.549 32.304 31.700 0.093 0.000 0.984 310 A N 2.477 125.316 122.820 0.031 0.000 2.546 310 A HA 0.285 4.605 4.320 -0.000 0.000 0.243 310 A C -1.737 175.866 177.584 0.032 0.000 1.063 310 A CA -0.605 51.444 52.037 0.020 0.000 0.757 310 A CB -1.422 17.576 19.000 -0.005 0.000 0.991 310 A HN 0.434 nan 8.150 nan 0.000 0.503 311 P HA 0.305 nan 4.420 nan 0.000 0.278 311 P C -0.196 177.120 177.300 0.027 0.000 1.258 311 P CA -0.400 62.719 63.100 0.031 0.000 0.811 311 P CB 1.059 32.776 31.700 0.028 0.000 1.063 312 S N 0.549 116.258 115.700 0.014 0.000 2.585 312 S HA 0.609 5.079 4.470 -0.000 0.000 0.277 312 S C 0.033 174.624 174.600 -0.016 0.000 1.241 312 S CA -0.710 57.499 58.200 0.015 0.000 1.041 312 S CB 0.169 63.375 63.200 0.010 0.000 0.987 312 S HN 0.299 nan 8.310 nan 0.000 0.512 313 L N 1.271 122.485 121.223 -0.015 0.000 2.304 313 L HA 0.787 5.127 4.340 -0.000 0.000 0.268 313 L C 0.217 177.020 176.870 -0.112 0.000 1.010 313 L CA -1.118 53.652 54.840 -0.117 0.000 0.813 313 L CB 1.399 43.366 42.059 -0.154 0.000 1.315 313 L HN 0.712 nan 8.230 nan 0.000 0.445 314 R N -0.403 119.952 120.500 -0.241 0.000 2.634 314 R HA 0.417 4.757 4.340 -0.000 0.000 0.263 314 R C -2.110 174.030 176.300 -0.267 0.000 1.060 314 R CA -0.474 55.553 56.100 -0.121 0.000 0.898 314 R CB 1.871 32.132 30.300 -0.065 0.000 1.253 314 R HN 0.443 nan 8.270 nan 0.000 0.461 315 W N 2.977 124.277 121.300 -0.001 0.000 2.736 315 W HA 0.721 5.381 4.660 -0.000 0.000 0.355 315 W C -0.802 175.745 176.519 0.047 0.000 1.102 315 W CA -0.581 56.781 57.345 0.028 0.000 1.164 315 W CB 1.389 30.884 29.460 0.058 0.000 1.422 315 W HN 0.084 nan 8.180 nan 0.000 0.572 316 L N 2.400 123.831 121.223 0.348 0.000 2.464 316 L HA 0.427 4.767 4.340 -0.000 0.000 0.266 316 L C -1.461 175.514 176.870 0.176 0.000 0.965 316 L CA -0.987 53.967 54.840 0.189 0.000 0.833 316 L CB 1.882 43.986 42.059 0.075 0.000 1.296 316 L HN 0.227 nan 8.230 nan 0.000 0.405 317 F N 4.073 123.978 119.950 -0.075 0.000 2.426 317 F HA 0.443 4.970 4.527 -0.000 0.000 0.348 317 F C 0.748 176.426 175.800 -0.204 0.000 1.124 317 F CA -0.582 57.238 58.000 -0.299 0.000 1.008 317 F CB 0.795 39.613 39.000 -0.304 0.000 1.139 317 F HN 0.564 nan 8.300 nan 0.000 0.452 318 N N 4.503 122.670 118.700 -0.888 0.000 2.714 318 N HA -0.204 4.536 4.740 -0.000 0.000 0.252 318 N C 1.064 176.375 175.510 -0.331 0.000 1.014 318 N CA 1.419 54.062 53.050 -0.678 0.000 0.735 318 N CB -1.071 36.860 38.487 -0.927 0.000 0.924 318 N HN 1.315 nan 8.380 nan 0.000 0.540 319 G N -2.585 106.092 108.800 -0.204 0.000 2.267 319 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 319 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 319 G C 0.142 175.003 174.900 -0.066 0.000 0.998 319 G CA 0.717 45.751 45.100 -0.111 0.000 0.620 319 G HN 0.700 nan 8.290 nan 0.000 0.529 320 S N -0.494 115.170 115.700 -0.060 0.000 2.638 320 S HA 0.686 5.156 4.470 -0.000 0.000 0.298 320 S C 0.348 174.972 174.600 0.040 0.000 1.111 320 S CA -0.066 58.129 58.200 -0.008 0.000 1.027 320 S CB 2.558 65.756 63.200 -0.003 0.000 1.064 320 S HN 1.211 nan 8.310 nan 0.000 0.525 321 V N 2.148 122.092 119.914 0.049 0.000 2.788 321 V HA 0.176 4.296 4.120 -0.000 0.000 0.307 321 V C -0.456 175.707 176.094 0.114 0.000 1.069 321 V CA -0.005 62.344 62.300 0.081 0.000 1.173 321 V CB 0.680 32.541 31.823 0.063 0.000 0.925 321 V HN 0.679 nan 8.190 nan 0.000 0.492 322 L N 7.651 128.972 121.223 0.163 0.000 2.316 322 L HA 0.544 4.884 4.340 -0.000 0.000 0.280 322 L C -0.174 176.781 176.870 0.142 0.000 1.006 322 L CA -0.056 54.884 54.840 0.167 0.000 0.836 322 L CB 1.238 43.439 42.059 0.236 0.000 1.221 322 L HN 0.673 nan 8.230 nan 0.000 0.418 323 N N 4.201 122.958 118.700 0.094 0.000 2.472 323 N HA 0.177 4.917 4.740 -0.000 0.000 0.277 323 N C -0.758 174.797 175.510 0.076 0.000 1.081 323 N CA -0.365 52.736 53.050 0.085 0.000 0.973 323 N CB 1.236 39.760 38.487 0.061 0.000 1.105 323 N HN 0.672 nan 8.380 nan 0.000 0.470 324 E N 0.705 120.962 120.200 0.096 0.000 2.344 324 E HA 0.078 4.428 4.350 -0.000 0.000 0.270 324 E C 0.666 177.333 176.600 0.112 0.000 1.021 324 E CA 0.004 56.468 56.400 0.107 0.000 0.887 324 E CB 0.867 30.654 29.700 0.146 0.000 0.997 324 E HN 0.610 nan 8.360 nan 0.000 0.429 325 T N -1.350 113.290 114.554 0.142 0.000 2.708 325 T HA 0.212 4.562 4.350 -0.000 0.000 0.256 325 T C 1.059 175.886 174.700 0.211 0.000 0.946 325 T CA -0.111 62.081 62.100 0.154 0.000 1.039 325 T CB 0.761 69.715 68.868 0.144 0.000 1.557 325 T HN 0.297 nan 8.240 nan 0.000 0.576 326 S N -0.500 115.371 115.700 0.284 0.000 2.524 326 S HA 0.218 4.688 4.470 -0.000 0.000 0.216 326 S C 0.900 175.564 174.600 0.106 0.000 0.987 326 S CA -0.222 58.046 58.200 0.114 0.000 0.909 326 S CB -0.455 62.825 63.200 0.133 0.000 0.781 326 S HN 0.540 nan 8.310 nan 0.000 0.521 327 F N 1.481 121.507 119.950 0.126 0.000 2.720 327 F HA 0.534 5.061 4.527 -0.000 0.000 0.301 327 F C 0.512 176.324 175.800 0.020 0.000 1.103 327 F CA -0.861 57.190 58.000 0.085 0.000 1.291 327 F CB 0.380 39.373 39.000 -0.012 0.000 1.086 327 F HN 0.086 nan 8.300 nan 0.000 0.592 328 I N 1.356 122.078 120.570 0.253 0.000 2.590 328 I HA 0.263 4.433 4.170 -0.000 0.000 0.283 328 I C -1.315 174.830 176.117 0.046 0.000 1.154 328 I CA -0.542 60.721 61.300 -0.062 0.000 1.067 328 I CB 1.482 39.422 38.000 -0.100 0.000 1.243 328 I HN -0.138 nan 8.210 nan 0.000 0.451 329 F N 1.903 121.756 119.950 -0.162 0.000 2.713 329 F HA 0.645 5.172 4.527 -0.000 0.000 0.311 329 F C -0.560 175.156 175.800 -0.139 0.000 1.141 329 F CA -1.022 56.909 58.000 -0.117 0.000 0.939 329 F CB 1.028 39.995 39.000 -0.056 0.000 1.325 329 F HN 0.053 nan 8.300 nan 0.000 0.453 330 T N 1.223 115.801 114.554 0.039 0.000 2.856 330 T HA 0.461 4.811 4.350 -0.000 0.000 0.292 330 T C -0.954 173.799 174.700 0.088 0.000 0.980 330 T CA -0.328 61.763 62.100 -0.015 0.000 1.091 330 T CB 0.962 69.868 68.868 0.062 0.000 0.936 330 T HN 0.778 nan 8.240 nan 0.000 0.503 331 E N 2.727 122.914 120.200 -0.023 0.000 2.278 331 E HA 0.464 4.814 4.350 -0.000 0.000 0.272 331 E C -1.431 175.147 176.600 -0.036 0.000 0.890 331 E CA -0.668 55.781 56.400 0.082 0.000 0.770 331 E CB 0.904 30.687 29.700 0.139 0.000 1.212 331 E HN 0.390 nan 8.360 nan 0.000 0.415 332 F N 2.444 122.512 119.950 0.196 0.000 2.411 332 F HA 0.449 4.976 4.527 -0.000 0.000 0.324 332 F C 0.604 176.447 175.800 0.072 0.000 1.086 332 F CA -0.732 57.346 58.000 0.132 0.000 1.028 332 F CB 0.707 39.797 39.000 0.149 0.000 1.284 332 F HN 0.305 nan 8.300 nan 0.000 0.501 333 L N 0.023 121.407 121.223 0.267 0.000 2.569 333 L HA 0.358 4.698 4.340 -0.000 0.000 0.247 333 L C -0.203 176.764 176.870 0.161 0.000 1.135 333 L CA -0.919 54.016 54.840 0.159 0.000 0.812 333 L CB 0.655 42.785 42.059 0.118 0.000 1.431 333 L HN 0.477 nan 8.230 nan 0.000 0.499 334 E N 0.748 121.011 120.200 0.106 0.000 2.289 334 E HA 0.224 4.574 4.350 -0.000 0.000 0.278 334 E C -2.234 174.408 176.600 0.070 0.000 1.032 334 E CA -1.395 55.051 56.400 0.078 0.000 0.854 334 E CB 0.619 30.352 29.700 0.055 0.000 1.046 334 E HN 0.148 nan 8.360 nan 0.000 0.409 335 P HA 0.095 nan 4.420 nan 0.000 0.266 335 P C -1.257 176.066 177.300 0.039 0.000 1.193 335 P CA -0.022 63.096 63.100 0.031 0.000 0.770 335 P CB 0.808 32.505 31.700 -0.005 0.000 0.836 336 A N 1.951 124.799 122.820 0.046 0.000 2.256 336 A HA 0.648 4.968 4.320 -0.000 0.000 0.318 336 A C 0.097 177.697 177.584 0.027 0.000 1.103 336 A CA -0.384 51.678 52.037 0.043 0.000 0.860 336 A CB 0.378 19.415 19.000 0.061 0.000 1.182 336 A HN 0.550 nan 8.150 nan 0.000 0.501 337 A N 1.386 124.220 122.820 0.022 0.000 2.729 337 A HA 0.349 4.669 4.320 -0.000 0.000 0.291 337 A C 0.358 177.951 177.584 0.014 0.000 1.574 337 A CA 0.529 52.575 52.037 0.015 0.000 1.194 337 A CB -1.883 17.125 19.000 0.013 0.000 1.047 337 A HN 1.037 nan 8.150 nan 0.000 0.578 338 N N 1.227 119.934 118.700 0.010 0.000 2.525 338 N HA -0.140 4.599 4.740 -0.000 0.000 0.283 338 N C -0.830 174.687 175.510 0.011 0.000 1.259 338 N CA 0.919 53.973 53.050 0.007 0.000 0.689 338 N CB -0.525 37.965 38.487 0.005 0.000 0.899 338 N HN 0.869 nan 8.380 nan 0.000 0.541 339 E N -0.619 119.589 120.200 0.012 0.000 2.343 339 E HA 0.212 4.562 4.350 -0.000 0.000 0.278 339 E C 0.466 177.068 176.600 0.002 0.000 0.910 339 E CA -0.515 55.895 56.400 0.017 0.000 0.757 339 E CB 1.253 30.978 29.700 0.041 0.000 1.218 339 E HN 0.393 nan 8.360 nan 0.000 0.435 340 T N -2.025 112.526 114.554 -0.005 0.000 3.054 340 T HA 0.055 4.405 4.350 -0.000 0.000 0.259 340 T C 1.080 175.762 174.700 -0.031 0.000 1.092 340 T CA -0.113 61.977 62.100 -0.016 0.000 1.121 340 T CB -0.216 68.643 68.868 -0.014 0.000 0.912 340 T HN 0.224 nan 8.240 nan 0.000 0.489 341 V N 1.132 121.020 119.914 -0.042 0.000 3.032 341 V HA 0.298 4.418 4.120 -0.000 0.000 0.307 341 V C 0.396 176.380 176.094 -0.183 0.000 1.097 341 V CA -0.554 61.672 62.300 -0.125 0.000 1.191 341 V CB -0.158 31.561 31.823 -0.173 0.000 0.964 341 V HN 0.343 nan 8.190 nan 0.000 0.494 342 R N 1.410 121.766 120.500 -0.241 0.000 2.538 342 R HA 0.486 4.826 4.340 -0.000 0.000 0.292 342 R C -0.997 175.181 176.300 -0.203 0.000 1.008 342 R CA -0.659 55.376 56.100 -0.109 0.000 0.896 342 R CB 1.542 31.881 30.300 0.065 0.000 1.187 342 R HN 0.896 nan 8.270 nan 0.000 0.440 343 H N 0.444 119.592 119.070 0.131 0.000 2.595 343 H HA 0.761 5.317 4.556 -0.000 0.000 0.346 343 H C 0.400 175.578 175.328 -0.251 0.000 1.181 343 H CA -0.564 55.431 56.048 -0.087 0.000 1.242 343 H CB 2.293 32.005 29.762 -0.082 0.000 1.652 343 H HN 0.866 nan 8.280 nan 0.000 0.548 344 G N -0.776 107.621 108.800 -0.671 0.000 2.335 344 G HA2 0.361 4.321 3.960 -0.000 0.000 0.291 344 G HA3 0.361 4.321 3.960 -0.000 0.000 0.291 344 G C -1.720 172.683 174.900 -0.829 0.000 1.261 344 G CA -0.390 44.247 45.100 -0.772 0.000 0.871 344 G HN 0.743 nan 8.290 nan 0.000 0.491 345 c N -0.824 117.626 118.600 -0.251 0.000 2.888 345 c HA 0.710 5.279 4.570 -0.000 0.000 0.308 345 c C -0.500 173.705 174.090 0.192 0.000 1.213 345 c CA -0.637 55.719 56.329 0.045 0.000 1.461 345 c CB 1.083 43.549 42.510 -0.074 0.000 1.934 345 c HN 0.926 nan 8.230 nan 0.000 0.474 346 L N 3.434 124.658 121.223 0.002 0.000 2.260 346 L HA 0.550 4.889 4.340 -0.000 0.000 0.289 346 L C 0.128 176.713 176.870 -0.475 0.000 1.057 346 L CA 0.475 55.004 54.840 -0.518 0.000 0.811 346 L CB 0.009 41.346 42.059 -1.203 0.000 1.184 346 L HN 0.540 nan 8.230 nan 0.000 0.429 347 R N 4.817 124.932 120.500 -0.642 0.000 2.297 347 R HA 0.576 4.916 4.340 -0.000 0.000 0.308 347 R C -1.466 174.411 176.300 -0.705 0.000 1.029 347 R CA -0.603 55.081 56.100 -0.695 0.000 0.929 347 R CB 1.033 30.728 30.300 -1.009 0.000 1.046 347 R HN 0.648 nan 8.270 nan 0.000 0.461 348 L N 4.014 124.979 121.223 -0.429 0.000 2.372 348 L HA 0.378 4.718 4.340 -0.000 0.000 0.274 348 L C -0.525 176.232 176.870 -0.188 0.000 0.988 348 L CA -0.483 54.145 54.840 -0.355 0.000 0.833 348 L CB 1.713 43.467 42.059 -0.508 0.000 1.236 348 L HN 0.344 nan 8.230 nan 0.000 0.410 349 N N 3.506 122.102 118.700 -0.172 0.000 2.425 349 N HA 0.340 5.080 4.740 -0.000 0.000 0.268 349 N C -0.628 174.943 175.510 0.101 0.000 0.991 349 N CA -0.569 52.408 53.050 -0.122 0.000 0.931 349 N CB 1.455 39.705 38.487 -0.394 0.000 1.130 349 N HN 0.474 nan 8.380 nan 0.000 0.493 350 Q N -1.103 118.844 119.800 0.245 0.000 2.453 350 Q HA -0.149 4.191 4.340 -0.000 0.000 0.330 350 Q C -2.269 173.798 176.000 0.111 0.000 1.417 350 Q CA 0.281 56.228 55.803 0.240 0.000 0.902 350 Q CB -1.695 27.197 28.738 0.258 0.000 1.154 350 Q HN 0.488 nan 8.270 nan 0.000 0.395 351 P HA 0.278 nan 4.420 nan 0.000 0.276 351 P C -0.065 177.173 177.300 -0.102 0.000 1.252 351 P CA -0.163 62.780 63.100 -0.262 0.000 0.802 351 P CB 1.344 32.536 31.700 -0.845 0.000 1.035 352 T N -3.697 110.822 114.554 -0.058 0.000 2.864 352 T HA 0.284 4.634 4.350 -0.000 0.000 0.289 352 T C 1.331 176.155 174.700 0.208 0.000 1.082 352 T CA -0.422 61.739 62.100 0.101 0.000 1.009 352 T CB 0.412 69.367 68.868 0.144 0.000 1.234 352 T HN 0.563 nan 8.240 nan 0.000 0.526 353 H N 0.106 119.198 119.070 0.035 0.000 2.518 353 H HA -0.004 4.552 4.556 -0.000 0.000 0.292 353 H C 1.600 176.976 175.328 0.080 0.000 1.068 353 H CA 1.259 57.344 56.048 0.061 0.000 1.275 353 H CB -1.504 28.281 29.762 0.039 0.000 1.375 353 H HN 0.330 nan 8.280 nan 0.000 0.563 354 V N 1.214 121.051 119.914 -0.128 0.000 2.759 354 V HA -0.209 3.910 4.120 -0.000 0.000 0.256 354 V C 1.434 177.506 176.094 -0.036 0.000 1.080 354 V CA 1.958 64.153 62.300 -0.175 0.000 1.101 354 V CB -0.688 31.061 31.823 -0.123 0.000 0.698 354 V HN 0.458 nan 8.190 nan 0.000 0.477 355 N N -0.469 118.217 118.700 -0.023 0.000 2.373 355 N HA 0.031 4.771 4.740 -0.000 0.000 0.181 355 N C 0.304 176.024 175.510 0.349 0.000 1.082 355 N CA -0.142 52.839 53.050 -0.115 0.000 0.885 355 N CB -0.013 38.299 38.487 -0.292 0.000 0.977 355 N HN 0.411 nan 8.380 nan 0.000 0.462 356 N N 0.918 119.848 118.700 0.384 0.000 2.454 356 N HA 0.307 5.047 4.740 -0.000 0.000 0.260 356 N C 0.531 176.301 175.510 0.434 0.000 1.218 356 N CA 0.597 53.848 53.050 0.335 0.000 0.904 356 N CB 1.022 39.599 38.487 0.150 0.000 1.065 356 N HN 0.297 nan 8.380 nan 0.000 0.462 357 G N 0.980 110.018 108.800 0.397 0.000 2.336 357 G HA2 0.088 4.048 3.960 -0.000 0.000 0.286 357 G HA3 0.088 4.048 3.960 -0.000 0.000 0.286 357 G C -1.468 173.492 174.900 0.101 0.000 1.269 357 G CA -0.962 44.231 45.100 0.155 0.000 0.873 357 G HN 0.606 nan 8.290 nan 0.000 0.494 358 N N -0.484 118.103 118.700 -0.189 0.000 2.437 358 N HA 0.619 5.359 4.740 -0.000 0.000 0.259 358 N C -1.438 173.983 175.510 -0.149 0.000 0.983 358 N CA -0.448 52.550 53.050 -0.088 0.000 0.937 358 N CB 0.662 39.064 38.487 -0.141 0.000 1.122 358 N HN 0.416 nan 8.380 nan 0.000 0.499 359 Y N 1.786 122.204 120.300 0.198 0.000 2.341 359 Y HA 0.382 4.932 4.550 -0.000 0.000 0.337 359 Y C 0.151 176.218 175.900 0.277 0.000 1.014 359 Y CA -0.523 57.767 58.100 0.316 0.000 1.111 359 Y CB 2.032 40.715 38.460 0.373 0.000 1.194 359 Y HN 0.349 nan 8.280 nan 0.000 0.462 360 T N 4.874 119.645 114.554 0.362 0.000 2.841 360 T HA 0.443 4.793 4.350 -0.000 0.000 0.283 360 T C -1.530 173.176 174.700 0.010 0.000 1.000 360 T CA -0.604 61.595 62.100 0.164 0.000 0.977 360 T CB 1.247 70.146 68.868 0.052 0.000 0.979 360 T HN 0.325 nan 8.240 nan 0.000 0.446 361 L N 4.434 125.498 121.223 -0.264 0.000 2.298 361 L HA 0.620 4.960 4.340 -0.000 0.000 0.284 361 L C -1.614 175.006 176.870 -0.417 0.000 1.013 361 L CA -0.870 53.526 54.840 -0.740 0.000 0.824 361 L CB 0.660 42.122 42.059 -0.995 0.000 1.221 361 L HN 0.390 nan 8.230 nan 0.000 0.418 362 L N 5.349 126.340 121.223 -0.386 0.000 2.282 362 L HA 0.821 5.160 4.340 -0.000 0.000 0.288 362 L C 0.055 176.797 176.870 -0.215 0.000 1.033 362 L CA -0.462 54.246 54.840 -0.219 0.000 0.807 362 L CB 0.963 42.936 42.059 -0.144 0.000 1.209 362 L HN 0.804 nan 8.230 nan 0.000 0.423 363 A N 3.093 125.828 122.820 -0.142 0.000 2.386 363 A HA 1.000 5.320 4.320 -0.000 0.000 0.311 363 A C -0.907 176.649 177.584 -0.047 0.000 1.068 363 A CA -0.244 51.735 52.037 -0.096 0.000 0.743 363 A CB 1.710 20.664 19.000 -0.077 0.000 1.258 363 A HN 0.868 nan 8.150 nan 0.000 0.429 364 A N 2.293 125.097 122.820 -0.025 0.000 2.540 364 A HA 0.755 5.075 4.320 -0.000 0.000 0.297 364 A C -1.119 176.471 177.584 0.010 0.000 1.056 364 A CA -0.460 51.572 52.037 -0.007 0.000 0.700 364 A CB 1.288 20.277 19.000 -0.019 0.000 1.280 364 A HN 1.744 nan 8.150 nan 0.000 0.398 365 N N 1.597 120.315 118.700 0.029 0.000 2.525 365 N HA 0.626 5.366 4.740 -0.000 0.000 0.270 365 N C -2.593 172.926 175.510 0.014 0.000 1.321 365 N CA -1.926 51.152 53.050 0.046 0.000 0.797 365 N CB 1.282 39.831 38.487 0.104 0.000 1.529 365 N HN 0.103 nan 8.380 nan 0.000 0.491 366 P HA -0.066 nan 4.420 nan 0.000 0.229 366 P C -0.272 176.730 177.300 -0.497 0.000 1.147 366 P CA 1.211 64.133 63.100 -0.296 0.000 0.766 366 P CB -0.222 31.223 31.700 -0.424 0.000 0.775 367 F N -1.004 118.942 119.950 -0.006 0.000 2.729 367 F HA 0.505 5.032 4.527 -0.000 0.000 0.315 367 F C 1.294 177.090 175.800 -0.006 0.000 1.102 367 F CA 0.129 58.126 58.000 -0.005 0.000 1.204 367 F CB 0.997 39.995 39.000 -0.004 0.000 1.052 367 F HN -0.078 nan 8.300 nan 0.000 0.551 368 G N 0.307 109.182 108.800 0.124 0.000 2.358 368 G HA2 0.394 4.354 3.960 -0.000 0.000 0.301 368 G HA3 0.394 4.354 3.960 -0.000 0.000 0.301 368 G C -1.863 173.061 174.900 0.040 0.000 1.539 368 G CA -0.951 44.194 45.100 0.075 0.000 0.893 368 G HN -0.064 nan 8.290 nan 0.000 0.636 369 Q N -0.375 119.436 119.800 0.018 0.000 2.325 369 Q HA 0.703 5.043 4.340 -0.000 0.000 0.270 369 Q C -0.039 175.958 176.000 -0.005 0.000 1.020 369 Q CA -0.608 55.195 55.803 -0.000 0.000 0.785 369 Q CB 2.356 31.087 28.738 -0.011 0.000 1.259 369 Q HN 1.038 nan 8.270 nan 0.000 0.452 370 A N 1.781 124.592 122.820 -0.015 0.000 2.322 370 A HA 0.919 5.239 4.320 -0.000 0.000 0.327 370 A C -0.604 176.954 177.584 -0.043 0.000 1.134 370 A CA -0.501 51.524 52.037 -0.020 0.000 0.831 370 A CB 1.554 20.547 19.000 -0.011 0.000 1.288 370 A HN 0.711 nan 8.150 nan 0.000 0.472 371 S N -0.962 114.715 115.700 -0.038 0.000 2.547 371 S HA 0.828 5.298 4.470 -0.000 0.000 0.270 371 S C -0.879 173.701 174.600 -0.032 0.000 1.150 371 S CA 0.005 58.173 58.200 -0.054 0.000 0.850 371 S CB 1.350 64.524 63.200 -0.043 0.000 1.118 371 S HN 2.448 nan 8.310 nan 0.000 0.461 372 A N 1.284 124.083 122.820 -0.036 0.000 2.547 372 A HA 0.874 5.194 4.320 -0.000 0.000 0.297 372 A C -0.611 176.994 177.584 0.035 0.000 1.056 372 A CA -0.617 51.424 52.037 0.008 0.000 0.688 372 A CB 1.777 20.792 19.000 0.024 0.000 1.282 372 A HN 0.965 nan 8.150 nan 0.000 0.400 373 S N 0.901 116.638 115.700 0.063 0.000 2.542 373 S HA 0.856 5.326 4.470 -0.000 0.000 0.293 373 S C -1.033 173.640 174.600 0.121 0.000 1.089 373 S CA -0.454 57.805 58.200 0.098 0.000 0.961 373 S CB 1.229 64.465 63.200 0.059 0.000 1.062 373 S HN 0.693 nan 8.310 nan 0.000 0.483 374 I N 2.600 123.274 120.570 0.174 0.000 2.841 374 I HA 0.361 4.531 4.170 -0.000 0.000 0.298 374 I C -1.512 174.715 176.117 0.184 0.000 1.304 374 I CA -0.739 60.658 61.300 0.163 0.000 1.019 374 I CB 2.045 40.154 38.000 0.182 0.000 1.282 374 I HN 0.523 nan 8.210 nan 0.000 0.432 375 M N 4.787 124.458 119.600 0.118 0.000 2.188 375 M HA 0.513 4.993 4.480 -0.000 0.000 0.357 375 M C -0.225 176.116 176.300 0.069 0.000 1.204 375 M CA -0.368 54.991 55.300 0.098 0.000 1.095 375 M CB 1.144 33.766 32.600 0.037 0.000 1.604 375 M HN 0.617 nan 8.290 nan 0.000 0.464 376 A N 2.859 125.724 122.820 0.076 0.000 2.386 376 A HA 0.938 5.258 4.320 -0.000 0.000 0.311 376 A C -1.060 176.239 177.584 -0.475 0.000 1.068 376 A CA -0.631 51.275 52.037 -0.219 0.000 0.743 376 A CB 1.410 20.293 19.000 -0.195 0.000 1.258 376 A HN 0.859 nan 8.150 nan 0.000 0.429 377 A N 0.962 123.310 122.820 -0.786 0.000 2.359 377 A HA 0.755 5.075 4.320 -0.000 0.000 0.303 377 A C -0.706 176.234 177.584 -1.074 0.000 1.066 377 A CA -0.413 51.224 52.037 -0.668 0.000 0.730 377 A CB 0.408 19.246 19.000 -0.270 0.000 1.211 377 A HN 0.832 nan 8.150 nan 0.000 0.439 378 F N 0.931 120.644 119.950 -0.396 0.000 2.712 378 F HA 0.455 4.982 4.527 -0.000 0.000 0.297 378 F C 0.570 176.226 175.800 -0.240 0.000 1.114 378 F CA 0.314 57.913 58.000 -0.669 0.000 1.305 378 F CB 0.572 39.089 39.000 -0.805 0.000 1.086 378 F HN 0.597 nan 8.300 nan 0.000 0.599 379 M N -0.056 119.562 119.600 0.030 0.000 2.449 379 M HA 0.291 4.770 4.480 -0.000 0.000 0.291 379 M C -1.959 174.368 176.300 0.045 0.000 1.148 379 M CA -0.698 54.630 55.300 0.046 0.000 0.925 379 M CB 1.625 34.250 32.600 0.041 0.000 1.767 379 M HN -0.223 nan 8.290 nan 0.000 0.503 380 D N 2.961 123.372 120.400 0.019 0.000 2.335 380 D HA 0.179 4.819 4.640 -0.000 0.000 0.236 380 D C -0.476 175.837 176.300 0.022 0.000 1.297 380 D CA 0.272 54.285 54.000 0.022 0.000 0.906 380 D CB 0.389 41.192 40.800 0.006 0.000 1.164 380 D HN 0.567 nan 8.370 nan 0.000 0.469 381 N N 0.428 119.165 118.700 0.060 0.000 2.472 381 N HA 0.478 5.218 4.740 -0.000 0.000 0.289 381 N C -2.039 173.489 175.510 0.030 0.000 1.156 381 N CA -0.803 52.320 53.050 0.123 0.000 0.940 381 N CB 0.893 39.496 38.487 0.192 0.000 1.200 381 N HN 0.279 nan 8.380 nan 0.000 0.511 382 P HA 0.000 nan 4.420 nan 0.000 0.216 382 P CA 0.000 63.101 63.100 0.002 0.000 0.800 382 P CB 0.000 31.685 31.700 -0.025 0.000 0.726