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 2v85_1_A DATA FIRST_RESID 414 DATA SEQUENCE GYWITCCPTC DVDINTWVPF YSTELNKPAM IYCSHGDGHW VHAQCMDLEE DATA SEQUENCE RTLIHLSEGS NKYYCNEHVQ IARA 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 414 G HA2 0.000 nan 3.960 nan 0.000 0.000 414 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 414 G C 0.000 174.690 174.900 -0.350 0.000 0.000 414 G CA 0.000 44.962 45.100 -0.229 0.000 0.000 415 Y N -0.275 119.784 120.300 -0.402 0.000 2.337 415 Y HA 0.134 4.683 4.550 -0.002 0.000 0.293 415 Y C 1.628 177.137 175.900 -0.651 0.000 1.123 415 Y CA 1.032 58.722 58.100 -0.683 0.000 1.201 415 Y CB 0.159 37.953 38.460 -1.109 0.000 1.011 415 Y HN 0.356 nan 8.280 nan 0.000 0.545 416 W N 1.460 122.866 121.300 0.176 0.000 3.086 416 W HA 0.315 4.974 4.660 -0.002 0.000 0.436 416 W C -0.033 176.571 176.519 0.141 0.000 0.939 416 W CA -0.746 56.684 57.345 0.141 0.000 2.108 416 W CB -0.513 28.989 29.460 0.070 0.000 1.093 416 W HN -0.162 nan 8.180 nan 0.000 0.783 417 I N -1.984 118.739 120.570 0.256 0.000 3.021 417 I HA 0.482 4.651 4.170 -0.002 0.000 0.303 417 I C 0.523 176.793 176.117 0.256 0.000 1.044 417 I CA -0.347 61.066 61.300 0.188 0.000 1.266 417 I CB 0.575 38.620 38.000 0.076 0.000 1.447 417 I HN -0.315 nan 8.210 nan 0.000 0.593 418 T N 2.539 117.203 114.554 0.184 0.000 2.891 418 T HA 0.165 4.514 4.350 -0.002 0.000 0.315 418 T C 1.010 175.793 174.700 0.139 0.000 1.054 418 T CA -0.476 61.735 62.100 0.185 0.000 0.958 418 T CB 0.300 69.246 68.868 0.131 0.000 1.008 418 T HN 0.871 nan 8.240 nan 0.000 0.521 419 C N 1.959 121.347 119.300 0.146 0.000 2.432 419 C HA 0.177 4.636 4.460 -0.002 0.000 0.280 419 C C 1.259 176.315 174.990 0.110 0.000 1.353 419 C CA -0.325 58.742 59.018 0.082 0.000 1.766 419 C CB -1.757 25.963 27.740 -0.033 0.000 1.924 419 C HN 0.925 nan 8.230 nan 0.000 0.509 420 C N -4.373 114.990 119.300 0.106 0.000 3.321 420 C HA 0.607 5.066 4.460 -0.002 0.000 0.329 420 C C -1.970 173.052 174.990 0.054 0.000 1.394 420 C CA -1.063 57.994 59.018 0.065 0.000 1.291 420 C CB 0.193 27.973 27.740 0.066 0.000 1.606 420 C HN 0.070 nan 8.230 nan 0.000 0.463 421 P HA -0.103 nan 4.420 nan 0.000 0.218 421 P C 1.218 178.539 177.300 0.034 0.000 1.146 421 P CA 2.858 65.971 63.100 0.022 0.000 0.820 421 P CB 0.024 31.725 31.700 0.002 0.000 0.778 422 T N -6.033 108.546 114.554 0.041 0.000 3.129 422 T HA 0.128 4.477 4.350 -0.002 0.000 0.267 422 T C 0.511 175.251 174.700 0.066 0.000 1.018 422 T CA -0.534 61.592 62.100 0.044 0.000 0.903 422 T CB -1.486 67.401 68.868 0.032 0.000 1.067 422 T HN 0.038 nan 8.240 nan 0.000 0.549 423 C N 2.563 121.920 119.300 0.095 0.000 2.437 423 C HA 0.059 4.518 4.460 -0.002 0.000 0.399 423 C C 1.119 176.177 174.990 0.113 0.000 1.478 423 C CA 0.365 59.468 59.018 0.142 0.000 1.538 423 C CB -1.001 26.857 27.740 0.197 0.000 2.506 423 C HN 0.528 nan 8.230 nan 0.000 0.603 424 D N 2.947 123.406 120.400 0.099 0.000 2.379 424 D HA 0.129 4.768 4.640 -0.002 0.000 0.208 424 D C 0.441 176.792 176.300 0.084 0.000 1.065 424 D CA 0.405 54.445 54.000 0.067 0.000 0.848 424 D CB 0.397 41.212 40.800 0.025 0.000 0.949 424 D HN 0.462 nan 8.370 nan 0.000 0.509 425 V N 1.720 121.675 119.914 0.069 0.000 2.488 425 V HA 0.214 4.333 4.120 -0.002 0.000 0.277 425 V C -0.035 176.167 176.094 0.180 0.000 1.046 425 V CA -0.123 62.219 62.300 0.070 0.000 0.986 425 V CB 1.582 33.120 31.823 -0.475 0.000 0.989 425 V HN -0.025 nan 8.190 nan 0.000 0.475 426 D N 3.396 123.956 120.400 0.266 0.000 2.896 426 D HA 0.243 4.882 4.640 -0.002 0.000 0.241 426 D C 0.577 176.943 176.300 0.110 0.000 1.188 426 D CA -0.635 53.482 54.000 0.195 0.000 0.879 426 D CB 2.007 42.870 40.800 0.106 0.000 1.553 426 D HN 0.415 nan 8.370 nan 0.000 0.515 427 I N 3.258 123.744 120.570 -0.141 0.000 2.657 427 I HA -0.201 3.967 4.170 -0.002 0.000 0.261 427 I C 0.797 176.665 176.117 -0.415 0.000 1.212 427 I CA 0.959 61.771 61.300 -0.814 0.000 1.453 427 I CB 0.170 37.548 38.000 -1.036 0.000 1.092 427 I HN 0.283 nan 8.210 nan 0.000 0.452 428 N N -0.235 118.361 118.700 -0.174 0.000 2.353 428 N HA 0.001 4.740 4.740 -0.002 0.000 0.185 428 N C 1.304 176.791 175.510 -0.038 0.000 1.098 428 N CA 1.336 54.325 53.050 -0.101 0.000 0.872 428 N CB 0.449 38.897 38.487 -0.065 0.000 0.970 428 N HN 0.530 nan 8.380 nan 0.000 0.467 429 T N -5.237 109.325 114.554 0.013 0.000 3.046 429 T HA 0.043 4.392 4.350 -0.002 0.000 0.270 429 T C 0.111 174.857 174.700 0.076 0.000 0.920 429 T CA -0.562 61.557 62.100 0.032 0.000 0.874 429 T CB -0.141 68.741 68.868 0.024 0.000 1.214 429 T HN 0.131 nan 8.240 nan 0.000 0.536 430 W N 3.967 125.270 121.300 0.004 0.000 2.293 430 W HA 0.404 5.064 4.660 -0.000 0.000 0.342 430 W C -0.271 176.291 176.519 0.071 0.000 1.274 430 W CA 0.587 57.980 57.345 0.080 0.000 1.290 430 W CB 0.612 30.228 29.460 0.260 0.000 1.176 430 W HN 0.382 nan 8.180 nan 0.000 0.570 431 V N 4.591 123.743 119.914 -1.270 0.000 3.049 431 V HA 0.623 4.742 4.120 -0.002 0.000 0.309 431 V C -2.424 172.632 176.094 -1.729 0.000 1.148 431 V CA -2.795 58.778 62.300 -1.211 0.000 0.990 431 V CB 1.619 33.136 31.823 -0.509 0.000 1.039 431 V HN 0.569 nan 8.190 nan 0.000 0.430 432 P HA 0.147 nan 4.420 nan 0.000 0.266 432 P C -0.511 176.684 177.300 -0.175 0.000 1.195 432 P CA 0.450 63.275 63.100 -0.459 0.000 0.768 432 P CB 0.919 32.561 31.700 -0.097 0.000 0.838 433 F N 2.286 122.141 119.950 -0.158 0.000 2.421 433 F HA 0.275 4.800 4.527 -0.003 0.000 0.270 433 F C 0.384 176.069 175.800 -0.193 0.000 0.894 433 F CA 0.071 57.929 58.000 -0.237 0.000 1.128 433 F CB -0.152 38.632 39.000 -0.360 0.000 1.011 433 F HN 0.092 nan 8.300 nan 0.000 0.788 434 Y N 1.603 121.904 120.300 0.003 0.000 2.314 434 Y HA 0.180 4.730 4.550 -0.001 0.000 0.334 434 Y C 2.082 177.939 175.900 -0.072 0.000 1.266 434 Y CA 0.390 58.426 58.100 -0.107 0.000 1.391 434 Y CB 0.833 39.336 38.460 0.072 0.000 1.306 434 Y HN 0.146 nan 8.280 nan 0.000 0.558 435 S N -1.551 114.195 115.700 0.077 0.000 2.507 435 S HA -0.156 4.313 4.470 -0.002 0.000 0.235 435 S C 1.376 176.018 174.600 0.071 0.000 0.988 435 S CA 1.221 59.441 58.200 0.034 0.000 0.944 435 S CB -0.866 62.337 63.200 0.005 0.000 0.762 435 S HN 0.869 nan 8.310 nan 0.000 0.526 436 T N -1.347 113.276 114.554 0.115 0.000 3.107 436 T HA 0.281 4.630 4.350 -0.002 0.000 0.249 436 T C 0.221 175.000 174.700 0.132 0.000 1.096 436 T CA -0.377 61.779 62.100 0.094 0.000 1.012 436 T CB -0.223 68.679 68.868 0.058 0.000 0.977 436 T HN 0.487 nan 8.240 nan 0.000 0.527 437 E N 0.085 120.407 120.200 0.204 0.000 2.242 437 E HA 0.590 4.939 4.350 -0.002 0.000 0.275 437 E C -0.084 176.662 176.600 0.243 0.000 1.002 437 E CA -0.642 55.925 56.400 0.278 0.000 0.841 437 E CB 2.181 32.174 29.700 0.488 0.000 1.109 437 E HN 0.072 nan 8.360 nan 0.000 0.394 438 L N 2.187 123.574 121.223 0.273 0.000 2.865 438 L HA 0.228 4.567 4.340 -0.002 0.000 0.167 438 L C 0.500 177.582 176.870 0.355 0.000 1.135 438 L CA 0.540 55.513 54.840 0.223 0.000 0.895 438 L CB 0.381 42.513 42.059 0.120 0.000 1.643 438 L HN 0.372 nan 8.230 nan 0.000 0.518 439 N N -0.302 118.559 118.700 0.268 0.000 2.184 439 N HA 0.209 4.948 4.740 -0.002 0.000 0.206 439 N C -0.641 174.884 175.510 0.025 0.000 1.151 439 N CA 0.168 53.389 53.050 0.284 0.000 0.878 439 N CB 0.972 39.536 38.487 0.128 0.000 1.014 439 N HN 0.295 nan 8.380 nan 0.000 0.512 440 K N 0.845 121.073 120.400 -0.286 0.000 2.502 440 K HA 0.388 4.707 4.320 -0.002 0.000 0.257 440 K C -2.793 173.282 176.600 -0.875 0.000 0.938 440 K CA -1.645 54.111 56.287 -0.885 0.000 0.819 440 K CB 2.941 34.849 32.500 -0.986 0.000 1.333 440 K HN -0.155 nan 8.250 nan 0.000 0.434 441 P HA 0.059 nan 4.420 nan 0.000 0.276 441 P C -0.900 176.417 177.300 0.028 0.000 1.230 441 P CA -0.259 62.593 63.100 -0.414 0.000 0.776 441 P CB 1.002 32.329 31.700 -0.622 0.000 0.888 442 A N 4.936 127.895 122.820 0.231 0.000 2.462 442 A HA 0.495 4.814 4.320 -0.002 0.000 0.243 442 A C 0.328 178.009 177.584 0.162 0.000 1.076 442 A CA 0.042 52.179 52.037 0.167 0.000 0.773 442 A CB -0.246 18.811 19.000 0.095 0.000 1.010 442 A HN 0.576 nan 8.150 nan 0.000 0.493 443 M N 2.219 121.880 119.600 0.103 0.000 2.593 443 M HA 0.562 5.041 4.480 -0.002 0.000 0.290 443 M C -0.975 175.465 176.300 0.235 0.000 1.244 443 M CA -0.497 54.885 55.300 0.136 0.000 0.857 443 M CB 2.225 34.835 32.600 0.018 0.000 1.738 443 M HN 0.618 nan 8.290 nan 0.000 0.461 444 I N 1.180 121.895 120.570 0.242 0.000 2.686 444 I HA 0.406 4.575 4.170 -0.002 0.000 0.295 444 I C -1.943 174.166 176.117 -0.014 0.000 1.114 444 I CA -0.568 60.799 61.300 0.111 0.000 1.038 444 I CB 2.275 40.161 38.000 -0.191 0.000 1.238 444 I HN 0.714 nan 8.210 nan 0.000 0.420 445 Y N 6.574 126.555 120.300 -0.531 0.000 2.316 445 Y HA 0.273 4.822 4.550 -0.002 0.000 0.331 445 Y C 0.162 175.798 175.900 -0.440 0.000 1.083 445 Y CA 0.154 57.734 58.100 -0.866 0.000 1.206 445 Y CB 0.898 38.603 38.460 -1.258 0.000 1.195 445 Y HN 0.649 nan 8.280 nan 0.000 0.497 446 C N 5.048 123.814 119.300 -0.890 0.000 2.347 446 C HA 0.358 4.817 4.460 -0.002 0.000 0.353 446 C C 0.999 175.525 174.990 -0.773 0.000 1.273 446 C CA -0.297 58.303 59.018 -0.696 0.000 1.861 446 C CB -0.475 26.811 27.740 -0.758 0.000 2.420 446 C HN 0.976 nan 8.230 nan 0.000 0.542 447 S N 2.518 117.826 115.700 -0.653 0.000 2.631 447 S HA 0.006 4.475 4.470 -0.002 0.000 0.217 447 S C 0.295 174.835 174.600 -0.101 0.000 0.958 447 S CA 0.086 58.036 58.200 -0.416 0.000 0.920 447 S CB -0.774 62.127 63.200 -0.498 0.000 0.776 447 S HN 0.929 nan 8.310 nan 0.000 0.517 448 H N 1.862 120.898 119.070 -0.057 0.000 2.975 448 H HA 0.434 4.989 4.556 -0.002 0.000 0.303 448 H C 1.243 176.526 175.328 -0.074 0.000 1.023 448 H CA 1.006 57.081 56.048 0.045 0.000 1.473 448 H CB -0.370 29.334 29.762 -0.098 0.000 1.498 448 H HN 0.255 nan 8.280 nan 0.000 0.549 449 G N 4.832 113.264 108.800 -0.613 0.000 2.574 449 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.286 449 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.286 449 G C 0.925 175.716 174.900 -0.182 0.000 1.212 449 G CA 0.483 45.313 45.100 -0.450 0.000 0.979 449 G HN 0.669 nan 8.290 nan 0.000 0.557 450 D N 2.599 122.930 120.400 -0.117 0.000 2.310 450 D HA 0.357 4.996 4.640 -0.002 0.000 0.212 450 D C 1.577 177.905 176.300 0.047 0.000 0.965 450 D CA 2.497 56.487 54.000 -0.017 0.000 0.879 450 D CB -0.399 40.405 40.800 0.006 0.000 0.921 450 D HN 1.805 nan 8.370 nan 0.000 0.510 451 G N 0.353 109.125 108.800 -0.047 0.000 2.707 451 G HA2 0.001 3.960 3.960 -0.002 0.000 0.686 451 G HA3 0.001 3.960 3.960 -0.002 0.000 0.686 451 G C -0.735 173.981 174.900 -0.306 0.000 1.315 451 G CA -0.334 44.596 45.100 -0.284 0.000 0.832 451 G HN 0.594 nan 8.290 nan 0.000 0.573 452 H N -3.416 115.031 119.070 -1.038 0.000 3.060 452 H HA 0.582 5.137 4.556 -0.002 0.000 0.330 452 H C -1.233 173.721 175.328 -0.623 0.000 1.305 452 H CA -1.422 54.302 56.048 -0.540 0.000 1.209 452 H CB 0.328 29.994 29.762 -0.160 0.000 1.913 452 H HN 0.774 nan 8.280 nan 0.000 0.534 453 W N 2.641 123.853 121.300 -0.146 0.000 2.315 453 W HA 0.502 5.161 4.660 -0.002 0.000 0.316 453 W C -0.267 176.138 176.519 -0.190 0.000 1.211 453 W CA -0.292 56.969 57.345 -0.140 0.000 1.201 453 W CB 1.724 31.141 29.460 -0.072 0.000 1.184 453 W HN 0.631 nan 8.180 nan 0.000 0.544 454 V N -0.428 119.511 119.914 0.041 0.000 3.040 454 V HA 0.522 4.641 4.120 -0.002 0.000 0.312 454 V C -0.816 175.249 176.094 -0.048 0.000 1.115 454 V CA -1.624 60.651 62.300 -0.042 0.000 0.998 454 V CB 1.504 33.341 31.823 0.023 0.000 1.042 454 V HN 0.537 nan 8.190 nan 0.000 0.433 455 H N 1.782 120.920 119.070 0.113 0.000 2.646 455 H HA 0.630 5.185 4.556 -0.001 0.000 0.325 455 H C 1.294 176.698 175.328 0.126 0.000 1.075 455 H CA 0.285 56.400 56.048 0.111 0.000 1.421 455 H CB 1.900 31.732 29.762 0.116 0.000 1.461 455 H HN 1.002 nan 8.280 nan 0.000 0.525 456 A N 3.131 126.096 122.820 0.241 0.000 1.917 456 A HA -0.290 4.029 4.320 -0.002 0.000 0.219 456 A C 2.178 179.945 177.584 0.306 0.000 1.182 456 A CA 1.931 54.068 52.037 0.167 0.000 0.633 456 A CB -0.520 18.494 19.000 0.023 0.000 0.819 456 A HN 0.886 nan 8.150 nan 0.000 0.448 457 Q N -0.933 119.119 119.800 0.420 0.000 2.124 457 Q HA -0.195 4.144 4.340 -0.002 0.000 0.202 457 Q C 1.946 178.008 176.000 0.102 0.000 0.977 457 Q CA 1.825 57.754 55.803 0.209 0.000 0.850 457 Q CB -0.357 28.407 28.738 0.043 0.000 0.901 457 Q HN 0.720 nan 8.270 nan 0.000 0.429 458 C N 0.312 119.712 119.300 0.166 0.000 2.437 458 C HA -0.003 4.456 4.460 -0.002 0.000 0.283 458 C C 2.050 177.111 174.990 0.119 0.000 1.424 458 C CA 0.270 59.369 59.018 0.135 0.000 1.782 458 C CB -0.608 27.254 27.740 0.204 0.000 1.833 458 C HN 0.566 nan 8.230 nan 0.000 0.532 459 M N -0.083 119.600 119.600 0.139 0.000 2.428 459 M HA 0.089 4.568 4.480 -0.002 0.000 0.239 459 M C 0.133 176.509 176.300 0.127 0.000 1.121 459 M CA 0.825 56.213 55.300 0.147 0.000 1.019 459 M CB -0.675 32.036 32.600 0.186 0.000 1.485 459 M HN 0.250 nan 8.290 nan 0.000 0.484 460 D N 1.631 122.093 120.400 0.103 0.000 2.870 460 D HA -0.153 4.486 4.640 -0.002 0.000 0.228 460 D C -0.356 176.024 176.300 0.133 0.000 1.147 460 D CA 0.563 54.616 54.000 0.088 0.000 0.757 460 D CB -1.575 39.264 40.800 0.065 0.000 1.091 460 D HN 0.358 nan 8.370 nan 0.000 0.429 461 L N 0.942 122.270 121.223 0.174 0.000 2.319 461 L HA 0.153 4.492 4.340 -0.002 0.000 0.280 461 L C 1.348 178.383 176.870 0.273 0.000 1.099 461 L CA -0.028 54.907 54.840 0.159 0.000 0.828 461 L CB 0.692 42.781 42.059 0.050 0.000 1.150 461 L HN -0.104 nan 8.230 nan 0.000 0.442 462 E N 1.899 122.215 120.200 0.193 0.000 2.392 462 E HA -0.066 4.282 4.350 -0.002 0.000 0.259 462 E C 0.684 177.417 176.600 0.221 0.000 1.108 462 E CA -0.111 56.422 56.400 0.222 0.000 0.916 462 E CB 0.965 30.731 29.700 0.111 0.000 0.989 462 E HN 0.575 nan 8.360 nan 0.000 0.432 463 E N 2.473 122.841 120.200 0.280 0.000 2.085 463 E HA -0.282 4.067 4.350 -0.002 0.000 0.194 463 E C 2.002 178.556 176.600 -0.076 0.000 0.994 463 E CA 1.746 58.245 56.400 0.165 0.000 0.801 463 E CB 0.073 29.893 29.700 0.201 0.000 0.743 463 E HN 0.512 nan 8.360 nan 0.000 0.453 464 R N -0.262 120.163 120.500 -0.126 0.000 2.096 464 R HA -0.071 4.268 4.340 -0.002 0.000 0.235 464 R C 2.122 178.028 176.300 -0.657 0.000 1.127 464 R CA 1.812 57.684 56.100 -0.380 0.000 0.968 464 R CB -0.779 29.345 30.300 -0.294 0.000 0.861 464 R HN 0.027 nan 8.270 nan 0.000 0.440 465 T N 1.995 116.364 114.554 -0.307 0.000 2.708 465 T HA -0.071 4.278 4.350 -0.002 0.000 0.266 465 T C 1.839 176.442 174.700 -0.161 0.000 1.037 465 T CA 1.203 63.194 62.100 -0.182 0.000 1.146 465 T CB -0.212 68.636 68.868 -0.033 0.000 0.865 465 T HN 0.159 nan 8.240 nan 0.000 0.435 466 L N 0.496 121.610 121.223 -0.182 0.000 2.012 466 L HA -0.085 4.254 4.340 -0.002 0.000 0.210 466 L C 2.399 179.167 176.870 -0.169 0.000 1.073 466 L CA 1.711 56.418 54.840 -0.222 0.000 0.748 466 L CB -0.394 41.444 42.059 -0.368 0.000 0.891 466 L HN 0.305 nan 8.230 nan 0.000 0.431 467 I N -1.058 119.409 120.570 -0.173 0.000 2.226 467 I HA -0.332 3.837 4.170 -0.002 0.000 0.245 467 I C 2.523 178.671 176.117 0.052 0.000 1.100 467 I CA 0.880 62.135 61.300 -0.074 0.000 1.374 467 I CB -0.535 37.428 38.000 -0.061 0.000 1.057 467 I HN 0.347 nan 8.210 nan 0.000 0.413 468 H N 0.736 119.792 119.070 -0.024 0.000 2.321 468 H HA -0.100 4.456 4.556 -0.002 0.000 0.300 468 H C 2.348 177.668 175.328 -0.013 0.000 1.087 468 H CA 1.319 57.361 56.048 -0.010 0.000 1.319 468 H CB -0.750 29.014 29.762 0.004 0.000 1.379 468 H HN 0.255 nan 8.280 nan 0.000 0.501 469 L N 0.624 121.903 121.223 0.094 0.000 2.079 469 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 469 L C 2.562 179.443 176.870 0.018 0.000 1.081 469 L CA 1.709 56.572 54.840 0.038 0.000 0.752 469 L CB -0.526 41.515 42.059 -0.031 0.000 0.896 469 L HN 0.346 nan 8.230 nan 0.000 0.433 470 S N -0.989 114.713 115.700 0.003 0.000 2.447 470 S HA -0.158 4.311 4.470 -0.002 0.000 0.233 470 S C 1.467 176.079 174.600 0.020 0.000 1.006 470 S CA 0.887 59.090 58.200 0.005 0.000 0.957 470 S CB -0.249 62.946 63.200 -0.009 0.000 0.773 470 S HN 0.521 nan 8.310 nan 0.000 0.507 471 E N 0.835 121.057 120.200 0.036 0.000 2.463 471 E HA 0.344 4.692 4.350 -0.002 0.000 0.193 471 E C 0.714 177.327 176.600 0.021 0.000 1.041 471 E CA -0.046 56.373 56.400 0.031 0.000 0.879 471 E CB 0.654 30.380 29.700 0.044 0.000 0.997 471 E HN 0.645 nan 8.360 nan 0.000 0.478 472 G N 0.118 108.931 108.800 0.023 0.000 2.798 472 G HA2 0.223 4.182 3.960 -0.002 0.000 0.286 472 G HA3 0.223 4.182 3.960 -0.002 0.000 0.286 472 G C 0.279 175.187 174.900 0.014 0.000 1.389 472 G CA -0.469 44.642 45.100 0.017 0.000 0.894 472 G HN 0.052 nan 8.290 nan 0.000 0.488 473 S N -1.006 114.701 115.700 0.012 0.000 2.556 473 S HA 0.114 4.583 4.470 -0.002 0.000 0.216 473 S C 0.484 175.094 174.600 0.016 0.000 0.970 473 S CA -0.385 57.820 58.200 0.008 0.000 0.912 473 S CB -0.243 62.960 63.200 0.005 0.000 0.790 473 S HN 0.401 nan 8.310 nan 0.000 0.504 474 N N 3.046 121.764 118.700 0.030 0.000 2.454 474 N HA 0.178 4.917 4.740 -0.002 0.000 0.254 474 N C -0.219 175.315 175.510 0.040 0.000 1.228 474 N CA 0.240 53.319 53.050 0.048 0.000 0.900 474 N CB 0.384 38.913 38.487 0.069 0.000 1.089 474 N HN 0.144 nan 8.380 nan 0.000 0.449 475 K N 1.503 121.925 120.400 0.037 0.000 2.118 475 K HA 0.215 4.534 4.320 -0.002 0.000 0.264 475 K C -0.743 175.818 176.600 -0.065 0.000 1.000 475 K CA -0.339 55.912 56.287 -0.060 0.000 0.929 475 K CB 0.638 33.066 32.500 -0.119 0.000 1.021 475 K HN 0.580 nan 8.250 nan 0.000 0.463 476 Y N 0.862 120.961 120.300 -0.335 0.000 2.446 476 Y HA 0.381 4.930 4.550 -0.002 0.000 0.338 476 Y C -1.311 174.262 175.900 -0.546 0.000 1.055 476 Y CA -0.851 57.090 58.100 -0.266 0.000 1.101 476 Y CB 1.233 39.592 38.460 -0.168 0.000 1.221 476 Y HN 0.472 nan 8.280 nan 0.000 0.460 477 Y N 4.814 124.485 120.300 -1.049 0.000 2.338 477 Y HA 0.376 4.925 4.550 -0.002 0.000 0.333 477 Y C 0.257 175.553 175.900 -1.005 0.000 0.968 477 Y CA -1.213 56.453 58.100 -0.723 0.000 1.123 477 Y CB 0.949 39.218 38.460 -0.318 0.000 1.165 477 Y HN 0.955 nan 8.280 nan 0.000 0.452 478 C N 1.115 120.139 119.300 -0.461 0.000 2.745 478 C HA 0.072 4.531 4.460 -0.002 0.000 0.387 478 C C 1.655 176.582 174.990 -0.104 0.000 1.312 478 C CA -0.265 58.645 59.018 -0.180 0.000 2.204 478 C CB 0.081 27.820 27.740 -0.001 0.000 2.686 478 C HN 1.058 nan 8.230 nan 0.000 0.705 479 N N 0.170 118.862 118.700 -0.015 0.000 2.272 479 N HA -0.149 4.590 4.740 -0.002 0.000 0.185 479 N C 1.693 177.154 175.510 -0.083 0.000 1.014 479 N CA 1.667 54.704 53.050 -0.021 0.000 0.870 479 N CB -0.104 38.398 38.487 0.026 0.000 0.975 479 N HN 0.779 nan 8.380 nan 0.000 0.433 480 E N -0.399 119.700 120.200 -0.168 0.000 2.216 480 E HA -0.078 4.271 4.350 -0.002 0.000 0.192 480 E C 0.777 177.165 176.600 -0.353 0.000 0.988 480 E CA 0.783 57.002 56.400 -0.301 0.000 0.834 480 E CB 0.167 29.581 29.700 -0.478 0.000 0.772 480 E HN 0.610 nan 8.360 nan 0.000 0.479 481 H N -1.580 117.416 119.070 -0.124 0.000 2.986 481 H HA 0.113 4.668 4.556 -0.001 0.000 0.267 481 H C 1.763 176.983 175.328 -0.180 0.000 1.072 481 H CA -0.240 55.659 56.048 -0.250 0.000 1.202 481 H CB 0.946 30.498 29.762 -0.349 0.000 1.535 481 H HN -0.071 nan 8.280 nan 0.000 0.522 482 V N 1.121 121.020 119.914 -0.024 0.000 2.469 482 V HA -0.279 3.840 4.120 -0.002 0.000 0.251 482 V C 1.487 177.514 176.094 -0.111 0.000 1.064 482 V CA 2.026 64.283 62.300 -0.072 0.000 1.066 482 V CB -0.096 31.691 31.823 -0.059 0.000 0.667 482 V HN 0.511 nan 8.190 nan 0.000 0.461 483 Q N -0.501 119.250 119.800 -0.082 0.000 2.425 483 Q HA 0.256 4.595 4.340 -0.002 0.000 0.204 483 Q C 0.530 176.483 176.000 -0.079 0.000 0.933 483 Q CA 0.061 55.819 55.803 -0.074 0.000 0.939 483 Q CB 0.154 28.861 28.738 -0.051 0.000 1.044 483 Q HN 0.571 nan 8.270 nan 0.000 0.513 484 I N 1.902 122.417 120.570 -0.090 0.000 2.618 484 I HA 0.011 4.180 4.170 -0.002 0.000 0.284 484 I C 0.366 176.434 176.117 -0.082 0.000 1.146 484 I CA -0.666 60.592 61.300 -0.070 0.000 1.425 484 I CB 0.563 38.522 38.000 -0.067 0.000 1.383 484 I HN 0.082 nan 8.210 nan 0.000 0.562 485 A N 8.103 130.889 122.820 -0.056 0.000 2.553 485 A HA 0.099 4.418 4.320 -0.002 0.000 0.258 485 A C 0.301 177.842 177.584 -0.073 0.000 1.069 485 A CA 0.108 52.108 52.037 -0.062 0.000 0.767 485 A CB -0.221 18.756 19.000 -0.039 0.000 0.997 485 A HN 0.817 nan 8.150 nan 0.000 0.512 486 R N 3.304 123.737 120.500 -0.111 0.000 2.437 486 R HA 0.689 5.028 4.340 -0.002 0.000 0.310 486 R C 0.380 176.635 176.300 -0.075 0.000 0.955 486 R CA -0.105 55.929 56.100 -0.110 0.000 0.851 486 R CB 1.069 31.254 30.300 -0.191 0.000 1.161 486 R HN 0.908 nan 8.270 nan 0.000 0.446 487 A N 0.000 122.789 122.820 -0.051 0.000 0.000 487 A HA 0.000 4.319 4.320 -0.002 0.000 0.000 487 A CA 0.000 52.017 52.037 -0.032 0.000 0.000 487 A CB 0.000 18.983 19.000 -0.028 0.000 0.000 487 A HN 0.000 nan 8.150 nan 0.000 0.000