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 2qbi_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.206 176.300 -0.157 0.000 1.140 1 M CA 0.000 55.133 55.300 -0.278 0.000 0.988 1 M CB 0.000 32.291 32.600 -0.514 0.000 1.302 2 F N 0.455 120.390 119.950 -0.025 0.000 2.685 2 F HA -0.102 4.425 4.527 -0.000 0.000 0.336 2 F C 0.398 176.181 175.800 -0.029 0.000 1.061 2 F CA 1.126 59.120 58.000 -0.009 0.000 1.118 2 F CB -2.433 36.553 39.000 -0.024 0.000 1.436 2 F HN 0.689 nan 8.300 nan 0.000 0.816 3 T N -0.283 114.357 114.554 0.143 0.000 2.761 3 T HA 0.533 4.883 4.350 -0.000 0.000 0.287 3 T C 0.618 175.364 174.700 0.076 0.000 0.931 3 T CA -0.468 61.675 62.100 0.070 0.000 1.164 3 T CB 0.391 69.284 68.868 0.042 0.000 0.876 3 T HN 0.418 nan 8.240 nan 0.000 0.534 4 I N 4.000 124.595 120.570 0.042 0.000 2.802 4 I HA 0.165 4.335 4.170 -0.000 0.000 0.307 4 I C 0.501 176.633 176.117 0.024 0.000 1.232 4 I CA -1.068 60.255 61.300 0.038 0.000 1.060 4 I CB -0.441 37.560 38.000 0.002 0.000 1.866 4 I HN 0.677 nan 8.210 nan 0.000 0.568 5 N N 3.161 121.875 118.700 0.024 0.000 2.353 5 N HA 0.273 5.013 4.740 -0.000 0.000 0.248 5 N C -0.185 175.332 175.510 0.011 0.000 1.240 5 N CA 0.167 53.226 53.050 0.015 0.000 0.862 5 N CB 1.507 40.002 38.487 0.015 0.000 1.086 5 N HN 0.508 nan 8.380 nan 0.000 0.453 6 A N 0.474 123.296 122.820 0.004 0.000 5.810 6 A HA 0.631 4.951 4.320 -0.000 0.000 0.151 6 A C -1.314 176.266 177.584 -0.006 0.000 0.903 6 A CA -0.237 51.796 52.037 -0.007 0.000 1.207 6 A CB 0.500 19.492 19.000 -0.014 0.000 2.339 6 A HN 0.898 nan 8.150 nan 0.000 1.102 7 E N -1.414 118.780 120.200 -0.010 0.000 2.331 7 E HA 0.487 4.837 4.350 -0.000 0.000 0.263 7 E C -1.577 175.020 176.600 -0.004 0.000 1.224 7 E CA -0.806 55.591 56.400 -0.004 0.000 0.898 7 E CB 0.840 30.537 29.700 -0.005 0.000 1.591 7 E HN 0.657 nan 8.360 nan 0.000 0.463 8 V N 1.288 121.202 119.914 0.001 0.000 2.567 8 V HA 0.341 4.461 4.120 -0.000 0.000 0.289 8 V C 0.388 176.484 176.094 0.002 0.000 1.049 8 V CA -0.868 61.435 62.300 0.005 0.000 0.969 8 V CB 1.132 32.960 31.823 0.009 0.000 0.995 8 V HN 0.444 nan 8.190 nan 0.000 0.471 9 R N 3.067 123.570 120.500 0.005 0.000 2.421 9 R HA 0.070 4.410 4.340 -0.000 0.000 0.305 9 R C 1.303 177.607 176.300 0.007 0.000 1.039 9 R CA 0.106 56.209 56.100 0.005 0.000 1.003 9 R CB 0.264 30.571 30.300 0.011 0.000 0.959 9 R HN 0.689 nan 8.270 nan 0.000 0.427 10 K N 2.404 122.807 120.400 0.005 0.000 2.103 10 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 10 K C -0.083 176.521 176.600 0.006 0.000 1.052 10 K CA 1.379 57.669 56.287 0.006 0.000 0.945 10 K CB 0.486 32.989 32.500 0.005 0.000 0.722 10 K HN 0.594 nan 8.250 nan 0.000 0.443 11 E N -1.468 118.736 120.200 0.007 0.000 2.417 11 E HA 0.174 4.524 4.350 -0.000 0.000 0.200 11 E C -0.962 175.642 176.600 0.007 0.000 0.791 11 E CA -0.823 55.580 56.400 0.006 0.000 0.911 11 E CB 1.106 30.809 29.700 0.005 0.000 1.936 11 E HN 0.165 nan 8.360 nan 0.000 0.395 12 Q N -1.024 118.779 119.800 0.005 0.000 2.919 12 Q HA 0.514 4.854 4.340 -0.000 0.000 0.323 12 Q C -0.643 175.355 176.000 -0.002 0.000 0.829 12 Q CA -0.411 55.394 55.803 0.003 0.000 0.803 12 Q CB 0.650 29.390 28.738 0.002 0.000 1.423 12 Q HN 0.824 nan 8.270 nan 0.000 0.478 13 G N 0.442 109.237 108.800 -0.009 0.000 2.795 13 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.664 13 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.664 13 G C 0.058 174.951 174.900 -0.012 0.000 1.381 13 G CA 0.134 45.226 45.100 -0.014 0.000 0.853 13 G HN 0.910 nan 8.290 nan 0.000 0.545 14 K N 0.032 120.423 120.400 -0.015 0.000 2.015 14 K HA -0.138 4.182 4.320 -0.000 0.000 0.216 14 K C 2.829 179.427 176.600 -0.003 0.000 1.052 14 K CA 2.896 59.176 56.287 -0.012 0.000 0.937 14 K CB -0.953 31.540 32.500 -0.013 0.000 0.719 14 K HN 1.032 nan 8.250 nan 0.000 0.446 15 G N 0.332 109.130 108.800 -0.002 0.000 2.628 15 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.217 15 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.217 15 G C 1.564 176.467 174.900 0.005 0.000 1.240 15 G CA 1.660 46.761 45.100 0.001 0.000 0.792 15 G HN 0.531 nan 8.290 nan 0.000 0.593 16 A N 0.416 123.239 122.820 0.004 0.000 1.859 16 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 16 A C 2.733 180.325 177.584 0.013 0.000 1.198 16 A CA 2.810 54.852 52.037 0.008 0.000 0.629 16 A CB -1.066 17.938 19.000 0.007 0.000 0.830 16 A HN 0.408 nan 8.150 nan 0.000 0.446 17 S N -0.614 115.094 115.700 0.014 0.000 2.377 17 S HA -0.280 4.190 4.470 -0.000 0.000 0.224 17 S C 2.090 176.708 174.600 0.029 0.000 1.042 17 S CA 1.973 60.188 58.200 0.025 0.000 1.086 17 S CB -0.453 62.758 63.200 0.018 0.000 0.995 17 S HN 0.574 nan 8.310 nan 0.000 0.428 18 R N 1.244 121.755 120.500 0.019 0.000 2.103 18 R HA -0.022 4.318 4.340 -0.000 0.000 0.242 18 R C 2.445 178.756 176.300 0.019 0.000 1.142 18 R CA 1.437 57.548 56.100 0.019 0.000 0.960 18 R CB -0.255 30.052 30.300 0.011 0.000 0.858 18 R HN 0.354 nan 8.270 nan 0.000 0.439 19 R N -0.144 120.366 120.500 0.016 0.000 2.091 19 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 19 R C 2.300 178.612 176.300 0.019 0.000 1.136 19 R CA 1.729 57.838 56.100 0.015 0.000 0.959 19 R CB -0.562 29.746 30.300 0.012 0.000 0.856 19 R HN 0.273 nan 8.270 nan 0.000 0.437 20 L N 0.402 121.641 121.223 0.026 0.000 2.042 20 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 20 L C 2.544 179.441 176.870 0.045 0.000 1.076 20 L CA 1.436 56.297 54.840 0.035 0.000 0.749 20 L CB -0.552 41.531 42.059 0.041 0.000 0.893 20 L HN 0.175 nan 8.230 nan 0.000 0.432 21 R N 0.319 120.847 120.500 0.046 0.000 2.159 21 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 21 R C 2.292 178.585 176.300 -0.011 0.000 1.131 21 R CA 1.204 57.318 56.100 0.023 0.000 0.982 21 R CB -0.528 29.779 30.300 0.012 0.000 0.868 21 R HN 0.379 nan 8.270 nan 0.000 0.453 22 A N 1.062 123.883 122.820 0.001 0.000 2.067 22 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 22 A C 1.777 179.361 177.584 0.001 0.000 1.158 22 A CA 1.410 53.444 52.037 -0.005 0.000 0.661 22 A CB 0.019 19.020 19.000 0.002 0.000 0.801 22 A HN 0.320 nan 8.150 nan 0.000 0.452 23 A N -1.265 121.565 122.820 0.016 0.000 2.701 23 A HA 0.485 4.805 4.320 -0.000 0.000 0.297 23 A C 0.666 178.282 177.584 0.053 0.000 1.197 23 A CA 0.395 52.449 52.037 0.028 0.000 0.963 23 A CB -0.353 18.664 19.000 0.027 0.000 1.175 23 A HN 0.444 nan 8.150 nan 0.000 0.531 24 N N -0.052 118.677 118.700 0.048 0.000 2.356 24 N HA -0.257 4.483 4.740 -0.000 0.000 0.217 24 N C 0.045 175.693 175.510 0.230 0.000 0.296 24 N CA 2.257 55.376 53.050 0.115 0.000 4.166 24 N CB -1.384 37.208 38.487 0.175 0.000 0.821 24 N HN 0.594 nan 8.380 nan 0.000 0.229 25 K N 2.125 122.625 120.400 0.168 0.000 2.196 25 K HA -0.057 4.263 4.320 -0.000 0.000 0.254 25 K C -0.385 176.286 176.600 0.118 0.000 1.303 25 K CA 0.519 56.872 56.287 0.110 0.000 1.306 25 K CB -1.304 31.215 32.500 0.032 0.000 0.803 25 K HN 0.405 nan 8.250 nan 0.000 0.469 26 F N 2.576 122.562 119.950 0.059 0.000 2.396 26 F HA 0.449 4.976 4.527 -0.000 0.000 0.343 26 F C -1.978 173.854 175.800 0.053 0.000 1.104 26 F CA -3.266 54.763 58.000 0.048 0.000 1.161 26 F CB 0.253 39.291 39.000 0.064 0.000 1.146 26 F HN 0.270 nan 8.300 nan 0.000 0.522 27 P HA 0.448 nan 4.420 nan 0.000 0.273 27 P C -0.850 176.494 177.300 0.073 0.000 1.250 27 P CA 0.045 63.168 63.100 0.039 0.000 0.793 27 P CB 1.558 33.325 31.700 0.111 0.000 1.011 28 A N -0.033 122.814 122.820 0.044 0.000 2.526 28 A HA 0.709 5.029 4.320 -0.000 0.000 0.306 28 A C -1.633 175.944 177.584 -0.011 0.000 1.088 28 A CA -0.380 51.557 52.037 -0.165 0.000 0.600 28 A CB 0.242 18.932 19.000 -0.518 0.000 1.423 28 A HN 0.475 nan 8.150 nan 0.000 0.582 29 I N -2.589 117.924 120.570 -0.095 0.000 3.066 29 I HA 0.769 4.939 4.170 -0.000 0.000 0.307 29 I C -1.122 175.032 176.117 0.061 0.000 1.366 29 I CA -0.743 60.608 61.300 0.085 0.000 0.972 29 I CB 1.659 39.817 38.000 0.264 0.000 1.307 29 I HN 0.517 nan 8.210 nan 0.000 0.470 30 I N 3.529 124.181 120.570 0.135 0.000 2.503 30 I HA 0.539 4.709 4.170 -0.000 0.000 0.282 30 I C -1.235 174.944 176.117 0.104 0.000 1.059 30 I CA -0.427 60.913 61.300 0.066 0.000 1.081 30 I CB 1.223 39.284 38.000 0.102 0.000 1.210 30 I HN 0.725 nan 8.210 nan 0.000 0.450 31 Y N 2.981 123.320 120.300 0.065 0.000 2.665 31 Y HA 0.955 5.505 4.550 -0.000 0.000 0.336 31 Y C 0.293 176.219 175.900 0.042 0.000 1.085 31 Y CA -1.919 56.209 58.100 0.046 0.000 1.096 31 Y CB 1.538 40.023 38.460 0.041 0.000 1.301 31 Y HN 0.659 nan 8.280 nan 0.000 0.493 32 G N -0.043 108.899 108.800 0.236 0.000 3.035 32 G HA2 0.494 4.454 3.960 -0.000 0.000 0.674 32 G HA3 0.494 4.454 3.960 -0.000 0.000 0.674 32 G C -0.306 174.635 174.900 0.068 0.000 1.159 32 G CA -0.197 44.984 45.100 0.134 0.000 1.098 32 G HN 2.385 nan 8.290 nan 0.000 0.473 33 G N 1.074 109.915 108.800 0.068 0.000 2.288 33 G HA2 0.290 4.250 3.960 -0.000 0.000 0.227 33 G HA3 0.290 4.250 3.960 -0.000 0.000 0.227 33 G C 0.665 175.589 174.900 0.041 0.000 1.339 33 G CA 0.451 45.576 45.100 0.042 0.000 1.057 33 G HN 0.764 nan 8.290 nan 0.000 0.470 34 K N 0.832 121.250 120.400 0.031 0.000 2.044 34 K HA 0.126 4.446 4.320 -0.000 0.000 0.204 34 K C 1.305 177.924 176.600 0.031 0.000 1.045 34 K CA 1.202 57.505 56.287 0.027 0.000 0.951 34 K CB -0.183 32.328 32.500 0.019 0.000 0.738 34 K HN 0.706 nan 8.250 nan 0.000 0.443 35 E N 1.137 121.356 120.200 0.032 0.000 2.409 35 E HA 0.285 4.635 4.350 -0.000 0.000 0.257 35 E C -0.647 175.983 176.600 0.050 0.000 1.150 35 E CA -0.567 55.854 56.400 0.035 0.000 0.942 35 E CB 0.619 30.338 29.700 0.031 0.000 0.979 35 E HN 0.101 nan 8.360 nan 0.000 0.447 36 A N 2.265 125.114 122.820 0.048 0.000 2.304 36 A HA 0.376 4.696 4.320 -0.000 0.000 0.271 36 A C -2.157 175.475 177.584 0.081 0.000 1.091 36 A CA -1.614 50.458 52.037 0.058 0.000 0.812 36 A CB -0.222 18.802 19.000 0.040 0.000 1.056 36 A HN 0.550 nan 8.150 nan 0.000 0.489 37 P HA 0.095 nan 4.420 nan 0.000 0.258 37 P C -0.751 176.612 177.300 0.106 0.000 1.172 37 P CA 0.212 63.405 63.100 0.155 0.000 0.762 37 P CB 0.095 31.890 31.700 0.160 0.000 0.764 38 L N 4.290 125.575 121.223 0.102 0.000 2.281 38 L HA 0.439 4.779 4.340 -0.000 0.000 0.285 38 L C 0.167 177.080 176.870 0.072 0.000 1.074 38 L CA -0.357 54.526 54.840 0.072 0.000 0.817 38 L CB 0.246 42.342 42.059 0.061 0.000 1.168 38 L HN 0.372 nan 8.230 nan 0.000 0.434 39 A N 7.604 130.456 122.820 0.054 0.000 2.671 39 A HA 0.441 4.761 4.320 -0.000 0.000 0.306 39 A C 0.100 177.700 177.584 0.027 0.000 1.473 39 A CA -0.535 51.529 52.037 0.046 0.000 1.155 39 A CB -0.970 18.052 19.000 0.036 0.000 1.123 39 A HN 0.665 nan 8.150 nan 0.000 0.545 40 I N -0.447 120.134 120.570 0.018 0.000 3.062 40 I HA 0.718 4.888 4.170 -0.000 0.000 0.316 40 I C -0.170 175.917 176.117 -0.051 0.000 1.041 40 I CA -1.061 60.235 61.300 -0.007 0.000 1.069 40 I CB 1.413 39.419 38.000 0.011 0.000 1.300 40 I HN 0.687 nan 8.210 nan 0.000 0.518 41 E N 3.470 123.622 120.200 -0.080 0.000 3.191 41 E HA 0.396 4.746 4.350 -0.000 0.000 0.303 41 E C -0.903 175.586 176.600 -0.185 0.000 1.197 41 E CA -0.639 55.679 56.400 -0.137 0.000 0.901 41 E CB 0.011 29.671 29.700 -0.068 0.000 1.446 41 E HN 0.637 nan 8.360 nan 0.000 0.385 42 L N -0.894 120.146 121.223 -0.305 0.000 2.467 42 L HA 0.354 4.694 4.340 -0.000 0.000 0.270 42 L C 0.717 177.416 176.870 -0.284 0.000 1.205 42 L CA -0.654 54.028 54.840 -0.264 0.000 0.828 42 L CB 0.363 42.281 42.059 -0.235 0.000 1.101 42 L HN 0.347 nan 8.230 nan 0.000 0.479 43 D N -0.526 119.842 120.400 -0.055 0.000 2.368 43 D HA -0.064 4.576 4.640 -0.000 0.000 0.240 43 D C 0.342 176.840 176.300 0.329 0.000 1.169 43 D CA -0.004 54.054 54.000 0.096 0.000 0.906 43 D CB 1.089 41.938 40.800 0.083 0.000 1.187 43 D HN 0.788 nan 8.370 nan 0.000 0.435 44 H N 1.767 121.027 119.070 0.316 0.000 2.275 44 H HA -0.046 4.510 4.556 -0.000 0.000 0.315 44 H C 1.163 176.577 175.328 0.143 0.000 1.058 44 H CA 1.898 58.157 56.048 0.352 0.000 1.387 44 H CB -0.174 29.696 29.762 0.180 0.000 1.435 44 H HN 0.460 nan 8.280 nan 0.000 0.530 45 D N 0.623 121.034 120.400 0.017 0.000 2.345 45 D HA -0.243 4.397 4.640 -0.000 0.000 0.190 45 D C 1.887 178.127 176.300 -0.099 0.000 1.024 45 D CA 1.717 55.669 54.000 -0.080 0.000 0.893 45 D CB -0.063 40.748 40.800 0.018 0.000 0.907 45 D HN 0.228 nan 8.370 nan 0.000 0.452 46 K N 0.642 121.029 120.400 -0.022 0.000 1.963 46 K HA -0.066 4.254 4.320 -0.000 0.000 0.216 46 K C 2.406 178.970 176.600 -0.060 0.000 1.045 46 K CA 0.420 56.696 56.287 -0.018 0.000 0.954 46 K CB -1.038 31.478 32.500 0.027 0.000 0.732 46 K HN 0.037 nan 8.250 nan 0.000 0.442 47 V N 1.281 121.195 119.914 -0.001 0.000 2.380 47 V HA -0.277 3.842 4.120 -0.000 0.000 0.251 47 V C 2.295 178.239 176.094 -0.250 0.000 1.063 47 V CA 1.976 64.251 62.300 -0.041 0.000 1.055 47 V CB -0.577 31.422 31.823 0.295 0.000 0.657 47 V HN 0.335 nan 8.190 nan 0.000 0.455 48 M N 1.395 120.793 119.600 -0.336 0.000 2.192 48 M HA -0.198 4.282 4.480 -0.000 0.000 0.259 48 M C 1.699 177.815 176.300 -0.306 0.000 1.071 48 M CA 1.903 56.931 55.300 -0.454 0.000 1.082 48 M CB -0.697 31.502 32.600 -0.669 0.000 1.373 48 M HN 0.429 nan 8.290 nan 0.000 0.408 49 N N -0.912 117.643 118.700 -0.241 0.000 2.368 49 N HA 0.029 4.769 4.740 -0.000 0.000 0.176 49 N C 1.699 177.082 175.510 -0.212 0.000 1.021 49 N CA 1.320 54.266 53.050 -0.173 0.000 0.888 49 N CB -0.381 38.044 38.487 -0.104 0.000 0.995 49 N HN 0.468 nan 8.380 nan 0.000 0.437 50 M N 1.136 120.553 119.600 -0.305 0.000 2.149 50 M HA -0.224 4.256 4.480 -0.000 0.000 0.261 50 M C 1.994 177.832 176.300 -0.769 0.000 1.064 50 M CA 1.678 56.716 55.300 -0.436 0.000 1.102 50 M CB -0.346 31.955 32.600 -0.498 0.000 1.369 50 M HN 0.138 nan 8.290 nan 0.000 0.408 51 Q N 0.208 119.438 119.800 -0.951 0.000 2.369 51 Q HA 0.063 4.403 4.340 -0.000 0.000 0.206 51 Q C 1.686 177.625 176.000 -0.102 0.000 0.963 51 Q CA 1.474 56.827 55.803 -0.750 0.000 0.894 51 Q CB -0.783 27.644 28.738 -0.518 0.000 0.965 51 Q HN 0.406 nan 8.270 nan 0.000 0.475 52 A N 0.601 123.345 122.820 -0.126 0.000 2.019 52 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 52 A C 1.202 178.819 177.584 0.056 0.000 1.164 52 A CA 0.899 52.926 52.037 -0.017 0.000 0.644 52 A CB -0.194 18.780 19.000 -0.043 0.000 0.805 52 A HN 0.093 nan 8.150 nan 0.000 0.449 53 K N 0.589 121.034 120.400 0.075 0.000 2.264 53 K HA 0.537 4.857 4.320 -0.000 0.000 0.277 53 K C 1.061 177.813 176.600 0.253 0.000 1.067 53 K CA 0.264 56.645 56.287 0.156 0.000 0.900 53 K CB 0.923 33.545 32.500 0.202 0.000 1.124 53 K HN 0.125 nan 8.250 nan 0.000 0.469 54 A N 4.476 127.439 122.820 0.239 0.000 2.009 54 A HA -0.216 4.104 4.320 -0.000 0.000 0.222 54 A C 1.506 179.300 177.584 0.349 0.000 1.175 54 A CA 1.910 54.124 52.037 0.295 0.000 0.651 54 A CB -0.308 18.793 19.000 0.167 0.000 0.815 54 A HN 0.817 nan 8.150 nan 0.000 0.459 55 E N -1.405 118.986 120.200 0.319 0.000 2.396 55 E HA -0.144 4.206 4.350 -0.000 0.000 0.200 55 E C 1.309 178.155 176.600 0.410 0.000 1.023 55 E CA 0.636 57.260 56.400 0.374 0.000 0.857 55 E CB -0.503 29.452 29.700 0.425 0.000 0.775 55 E HN 0.735 nan 8.360 nan 0.000 0.525 56 F N -0.833 119.108 119.950 -0.016 0.000 2.407 56 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 56 F C 0.655 176.168 175.800 -0.479 0.000 1.097 56 F CA 0.945 58.580 58.000 -0.610 0.000 1.422 56 F CB 0.170 38.700 39.000 -0.784 0.000 1.067 56 F HN 0.033 nan 8.300 nan 0.000 0.539 57 Y N -1.194 119.113 120.300 0.011 0.000 2.658 57 Y HA 0.280 4.830 4.550 -0.000 0.000 0.276 57 Y C 1.416 177.310 175.900 -0.009 0.000 1.167 57 Y CA 0.017 58.103 58.100 -0.023 0.000 1.230 57 Y CB -0.041 38.459 38.460 0.067 0.000 1.144 57 Y HN -0.047 nan 8.280 nan 0.000 0.529 58 S N -2.100 113.668 115.700 0.113 0.000 3.084 58 S HA 0.032 4.502 4.470 -0.000 0.000 0.262 58 S C 0.396 175.031 174.600 0.059 0.000 1.081 58 S CA -0.361 57.895 58.200 0.093 0.000 0.855 58 S CB 0.993 64.263 63.200 0.117 0.000 0.857 58 S HN 0.245 nan 8.310 nan 0.000 0.449 59 E N 2.110 122.374 120.200 0.108 0.000 2.312 59 E HA 0.391 4.741 4.350 -0.000 0.000 0.259 59 E C -0.746 175.883 176.600 0.048 0.000 1.122 59 E CA -0.210 56.245 56.400 0.093 0.000 0.922 59 E CB 1.338 31.117 29.700 0.132 0.000 1.109 59 E HN -0.001 nan 8.360 nan 0.000 0.442 60 V N 3.481 123.398 119.914 0.004 0.000 2.555 60 V HA 0.111 4.231 4.120 -0.000 0.000 0.286 60 V C 0.544 176.632 176.094 -0.010 0.000 1.044 60 V CA -0.123 62.148 62.300 -0.048 0.000 1.026 60 V CB 0.435 32.221 31.823 -0.061 0.000 0.981 60 V HN 0.447 nan 8.190 nan 0.000 0.480 61 L N 4.380 125.511 121.223 -0.154 0.000 2.399 61 L HA 0.550 4.890 4.340 -0.000 0.000 0.266 61 L C 0.531 177.307 176.870 -0.158 0.000 1.114 61 L CA -0.304 54.418 54.840 -0.197 0.000 0.804 61 L CB 1.289 42.982 42.059 -0.610 0.000 1.146 61 L HN 0.796 nan 8.230 nan 0.000 0.451 62 T N -0.624 113.881 114.554 -0.083 0.000 3.241 62 T HA 0.522 4.872 4.350 -0.000 0.000 0.387 62 T C -0.439 174.219 174.700 -0.071 0.000 1.451 62 T CA -0.572 61.485 62.100 -0.072 0.000 1.363 62 T CB -0.185 68.665 68.868 -0.030 0.000 1.074 62 T HN 0.178 nan 8.240 nan 0.000 0.598 63 I N 2.913 123.412 120.570 -0.119 0.000 2.452 63 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 63 I C 0.174 176.272 176.117 -0.032 0.000 1.079 63 I CA -0.404 60.851 61.300 -0.075 0.000 1.387 63 I CB 1.007 38.958 38.000 -0.082 0.000 1.404 63 I HN 0.395 nan 8.210 nan 0.000 0.522 64 V N 7.766 127.672 119.914 -0.012 0.000 2.333 64 V HA 0.627 4.747 4.120 -0.000 0.000 0.274 64 V C 0.002 176.096 176.094 0.000 0.000 1.028 64 V CA -0.579 61.718 62.300 -0.006 0.000 0.851 64 V CB 1.006 32.828 31.823 -0.002 0.000 1.000 64 V HN 0.566 nan 8.190 nan 0.000 0.456 65 V N 0.934 120.848 119.914 0.001 0.000 3.087 65 V HA 0.692 4.812 4.120 -0.000 0.000 0.306 65 V C 0.410 176.506 176.094 0.003 0.000 1.187 65 V CA -0.105 62.198 62.300 0.004 0.000 0.999 65 V CB 1.892 33.720 31.823 0.008 0.000 1.049 65 V HN 0.822 nan 8.190 nan 0.000 0.431 66 D N 1.748 122.150 120.400 0.004 0.000 2.462 66 D HA -0.233 4.407 4.640 -0.000 0.000 0.172 66 D C 1.206 177.507 176.300 0.002 0.000 1.218 66 D CA 2.876 56.878 54.000 0.004 0.000 1.131 66 D CB -1.234 39.569 40.800 0.005 0.000 1.155 66 D HN 2.600 nan 8.370 nan 0.000 0.443 67 G N 0.438 109.239 108.800 0.001 0.000 2.227 67 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.168 67 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.168 67 G C 0.438 175.337 174.900 -0.002 0.000 1.006 67 G CA 0.882 45.982 45.100 -0.000 0.000 0.684 67 G HN 0.811 nan 8.290 nan 0.000 0.489 68 K N -0.169 120.229 120.400 -0.002 0.000 2.443 68 K HA 0.856 5.176 4.320 -0.000 0.000 0.284 68 K C 0.079 176.674 176.600 -0.008 0.000 0.992 68 K CA -0.274 56.011 56.287 -0.004 0.000 1.292 68 K CB 0.709 33.208 32.500 -0.002 0.000 1.705 68 K HN 0.325 nan 8.250 nan 0.000 0.778 69 E N -0.094 120.100 120.200 -0.011 0.000 2.447 69 E HA 0.170 4.520 4.350 -0.000 0.000 0.279 69 E C -0.332 176.256 176.600 -0.021 0.000 1.053 69 E CA -0.746 55.643 56.400 -0.018 0.000 0.840 69 E CB 1.243 30.930 29.700 -0.021 0.000 1.409 69 E HN 0.611 nan 8.360 nan 0.000 0.461 70 I N -1.950 118.600 120.570 -0.033 0.000 4.787 70 I HA 0.354 4.524 4.170 -0.000 0.000 0.309 70 I C -0.406 175.678 176.117 -0.055 0.000 1.169 70 I CA 0.506 61.784 61.300 -0.037 0.000 1.360 70 I CB -0.801 37.179 38.000 -0.032 0.000 1.591 70 I HN 0.675 nan 8.210 nan 0.000 0.480 71 K N 2.496 122.850 120.400 -0.077 0.000 5.934 71 K HA -0.085 4.235 4.320 -0.000 0.000 0.500 71 K C -0.071 176.463 176.600 -0.111 0.000 1.231 71 K CA 0.937 57.167 56.287 -0.094 0.000 1.388 71 K CB -0.986 31.473 32.500 -0.067 0.000 1.841 71 K HN 0.612 nan 8.250 nan 0.000 0.357 72 V N -1.107 118.704 119.914 -0.171 0.000 3.271 72 V HA 0.641 4.761 4.120 -0.000 0.000 0.305 72 V C 0.003 175.964 176.094 -0.222 0.000 1.303 72 V CA -0.816 61.381 62.300 -0.172 0.000 1.038 72 V CB 1.871 33.596 31.823 -0.163 0.000 1.197 72 V HN 0.472 nan 8.190 nan 0.000 0.478 73 K N -0.182 120.097 120.400 -0.201 0.000 2.352 73 K HA 0.827 5.147 4.320 -0.000 0.000 0.240 73 K C -0.991 175.500 176.600 -0.181 0.000 1.017 73 K CA -0.471 55.693 56.287 -0.205 0.000 0.851 73 K CB 2.199 34.630 32.500 -0.114 0.000 1.261 73 K HN 1.042 nan 8.250 nan 0.000 0.451 74 A N 2.178 124.874 122.820 -0.207 0.000 2.444 74 A HA 0.137 4.457 4.320 -0.000 0.000 0.332 74 A C 0.497 178.110 177.584 0.048 0.000 1.430 74 A CA -0.361 51.639 52.037 -0.063 0.000 0.975 74 A CB 0.627 19.367 19.000 -0.433 0.000 1.147 74 A HN 0.617 nan 8.150 nan 0.000 0.524 75 Q N 0.766 120.616 119.800 0.084 0.000 1.755 75 Q HA -0.022 4.318 4.340 -0.000 0.000 0.320 75 Q C 0.018 176.097 176.000 0.133 0.000 0.959 75 Q CA 1.165 57.017 55.803 0.081 0.000 0.889 75 Q CB -0.006 28.761 28.738 0.048 0.000 0.920 75 Q HN 0.821 nan 8.270 nan 0.000 0.421 76 D N -0.952 119.524 120.400 0.126 0.000 2.506 76 D HA 0.502 5.142 4.640 -0.000 0.000 0.254 76 D C -1.278 175.107 176.300 0.142 0.000 1.089 76 D CA -0.657 53.430 54.000 0.145 0.000 1.050 76 D CB 1.870 42.753 40.800 0.138 0.000 1.221 76 D HN 0.018 nan 8.370 nan 0.000 0.589 77 V N 0.219 120.226 119.914 0.155 0.000 3.120 77 V HA 0.399 4.519 4.120 -0.000 0.000 0.303 77 V C -1.844 174.329 176.094 0.132 0.000 1.238 77 V CA -0.451 61.937 62.300 0.146 0.000 1.008 77 V CB 2.164 34.116 31.823 0.216 0.000 1.064 77 V HN 0.524 nan 8.190 nan 0.000 0.434 78 Q N 5.315 125.193 119.800 0.130 0.000 2.674 78 Q HA 0.425 4.765 4.340 -0.000 0.000 0.249 78 Q C -0.420 175.613 176.000 0.055 0.000 1.011 78 Q CA -0.562 55.304 55.803 0.105 0.000 0.734 78 Q CB 1.474 30.300 28.738 0.147 0.000 1.201 78 Q HN 0.777 nan 8.270 nan 0.000 0.498 79 R N -0.251 120.269 120.500 0.034 0.000 2.652 79 R HA 0.329 4.669 4.340 -0.000 0.000 0.271 79 R C -0.076 176.233 176.300 0.015 0.000 1.129 79 R CA -0.726 55.383 56.100 0.015 0.000 1.200 79 R CB 0.524 30.837 30.300 0.021 0.000 1.146 79 R HN 0.394 nan 8.270 nan 0.000 0.581 80 H N 0.374 119.399 119.070 -0.074 0.000 2.790 80 H HA 0.068 4.624 4.556 -0.000 0.000 0.358 80 H C -1.575 173.716 175.328 -0.061 0.000 1.103 80 H CA -0.976 55.009 56.048 -0.105 0.000 1.426 80 H CB 1.104 30.748 29.762 -0.197 0.000 1.424 80 H HN 0.378 nan 8.280 nan 0.000 0.599 81 P HA -0.185 nan 4.420 nan 0.000 0.216 81 P C -0.273 177.204 177.300 0.296 0.000 1.153 81 P CA 1.986 65.120 63.100 0.057 0.000 0.858 81 P CB 0.077 31.820 31.700 0.072 0.000 0.789 82 Y N -5.506 114.958 120.300 0.273 0.000 2.729 82 Y HA 0.462 5.012 4.550 -0.000 0.000 0.266 82 Y C 0.081 176.050 175.900 0.115 0.000 1.064 82 Y CA -0.752 57.445 58.100 0.162 0.000 1.251 82 Y CB 0.061 38.586 38.460 0.108 0.000 1.379 82 Y HN -0.357 nan 8.280 nan 0.000 0.569 83 K N 2.963 123.222 120.400 -0.236 0.000 2.185 83 K HA 0.367 4.687 4.320 -0.000 0.000 0.269 83 K C -2.798 173.696 176.600 -0.176 0.000 0.987 83 K CA -2.074 53.967 56.287 -0.411 0.000 0.865 83 K CB 1.261 33.150 32.500 -1.019 0.000 1.090 83 K HN -0.158 nan 8.250 nan 0.000 0.450 84 P HA -0.098 nan 4.420 nan 0.000 0.248 84 P C -1.308 175.974 177.300 -0.030 0.000 1.550 84 P CA 0.564 63.636 63.100 -0.047 0.000 1.252 84 P CB -0.246 31.432 31.700 -0.038 0.000 1.869 85 K N 0.461 120.854 120.400 -0.012 0.000 2.658 85 K HA 0.468 4.788 4.320 -0.000 0.000 0.293 85 K C -1.374 175.238 176.600 0.020 0.000 1.026 85 K CA -1.066 55.262 56.287 0.069 0.000 0.871 85 K CB 0.703 33.207 32.500 0.006 0.000 1.524 85 K HN -0.073 nan 8.250 nan 0.000 0.400 86 L N 0.345 121.579 121.223 0.018 0.000 2.416 86 L HA 0.435 4.775 4.340 -0.000 0.000 0.263 86 L C 0.674 177.381 176.870 -0.271 0.000 1.065 86 L CA -0.705 54.000 54.840 -0.226 0.000 0.798 86 L CB 1.146 42.862 42.059 -0.571 0.000 1.267 86 L HN 0.816 nan 8.230 nan 0.000 0.467 87 Q N -1.294 118.429 119.800 -0.128 0.000 2.237 87 Q HA 0.171 4.511 4.340 -0.000 0.000 0.254 87 Q C -0.747 175.455 176.000 0.337 0.000 0.771 87 Q CA -0.152 55.690 55.803 0.065 0.000 0.958 87 Q CB 1.648 30.418 28.738 0.054 0.000 1.202 87 Q HN 0.699 nan 8.270 nan 0.000 0.492 88 H N -0.449 118.744 119.070 0.205 0.000 3.093 88 H HA 0.421 4.977 4.556 -0.000 0.000 0.312 88 H C -1.989 173.418 175.328 0.132 0.000 1.213 88 H CA -0.749 55.441 56.048 0.235 0.000 1.366 88 H CB 0.810 30.635 29.762 0.106 0.000 1.998 88 H HN 0.055 nan 8.280 nan 0.000 0.522 89 I N 1.572 121.760 120.570 -0.636 0.000 2.892 89 I HA 0.467 4.637 4.170 -0.000 0.000 0.306 89 I C -0.958 174.636 176.117 -0.872 0.000 1.078 89 I CA -0.838 60.127 61.300 -0.559 0.000 1.032 89 I CB 2.103 39.880 38.000 -0.373 0.000 1.229 89 I HN 0.497 nan 8.210 nan 0.000 0.435 90 D N 3.644 123.783 120.400 -0.436 0.000 2.441 90 D HA 0.474 5.114 4.640 -0.000 0.000 0.231 90 D C -1.111 175.075 176.300 -0.190 0.000 1.073 90 D CA 0.131 53.988 54.000 -0.238 0.000 0.850 90 D CB 0.647 41.503 40.800 0.093 0.000 1.062 90 D HN 0.304 nan 8.370 nan 0.000 0.524 91 F N 1.218 121.037 119.950 -0.218 0.000 2.421 91 F HA 0.556 5.083 4.527 -0.000 0.000 0.337 91 F C 0.233 175.777 175.800 -0.427 0.000 1.105 91 F CA -1.151 56.692 58.000 -0.262 0.000 1.049 91 F CB 1.484 40.373 39.000 -0.184 0.000 1.139 91 F HN -0.061 nan 8.300 nan 0.000 0.479 92 V N 3.733 123.550 119.914 -0.162 0.000 2.482 92 V HA 0.315 4.435 4.120 -0.000 0.000 0.295 92 V C -0.359 175.655 176.094 -0.133 0.000 1.026 92 V CA -1.192 60.946 62.300 -0.270 0.000 0.856 92 V CB 1.642 33.293 31.823 -0.286 0.000 1.001 92 V HN 0.693 nan 8.190 nan 0.000 0.424 93 R N 3.183 123.624 120.500 -0.098 0.000 2.504 93 R HA 0.365 4.705 4.340 -0.000 0.000 0.291 93 R C 0.828 177.097 176.300 -0.052 0.000 0.974 93 R CA 0.351 56.413 56.100 -0.064 0.000 1.077 93 R CB 0.108 30.388 30.300 -0.033 0.000 0.926 93 R HN 0.859 nan 8.270 nan 0.000 0.407 94 A N 0.000 122.788 122.820 -0.054 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 94 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486