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 2qbd_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.301 176.300 0.001 0.000 0.893 5 R CA 0.000 56.101 56.100 0.001 0.000 0.921 5 R CB 0.000 30.301 30.300 0.001 0.000 0.687 6 I N 1.584 122.154 120.570 0.001 0.000 2.377 6 I HA 0.476 4.646 4.170 0.000 0.000 0.293 6 I C 0.284 176.402 176.117 0.001 0.000 0.987 6 I CA -1.108 60.193 61.300 0.001 0.000 1.185 6 I CB 1.624 39.624 38.000 -0.000 0.000 1.341 6 I HN 0.080 nan 8.210 nan 0.000 0.455 7 R N 6.042 126.542 120.500 0.001 0.000 2.500 7 R HA 0.690 5.030 4.340 0.000 0.000 0.277 7 R C -0.779 175.522 176.300 0.001 0.000 1.026 7 R CA -0.665 55.436 56.100 0.002 0.000 1.058 7 R CB 1.605 31.906 30.300 0.003 0.000 1.078 7 R HN 0.563 nan 8.270 nan 0.000 0.509 8 I N 2.992 123.563 120.570 0.002 0.000 2.583 8 I HA 0.240 4.410 4.170 0.000 0.000 0.276 8 I C -0.226 175.893 176.117 0.002 0.000 1.089 8 I CA -0.590 60.710 61.300 0.001 0.000 1.103 8 I CB 1.182 39.181 38.000 -0.000 0.000 1.209 8 I HN 0.281 nan 8.210 nan 0.000 0.484 9 R N 6.514 127.015 120.500 0.002 0.000 2.248 9 R HA 0.456 4.796 4.340 0.000 0.000 0.337 9 R C -0.740 175.560 176.300 0.000 0.000 1.085 9 R CA -0.318 55.784 56.100 0.004 0.000 0.934 9 R CB 0.632 30.934 30.300 0.004 0.000 1.034 9 R HN 0.542 nan 8.270 nan 0.000 0.465 10 L N 3.736 124.962 121.223 0.005 0.000 2.295 10 L HA 0.444 4.784 4.340 0.000 0.000 0.285 10 L C 0.329 177.204 176.870 0.009 0.000 1.035 10 L CA -0.353 54.488 54.840 0.001 0.000 0.806 10 L CB 1.225 43.286 42.059 0.003 0.000 1.214 10 L HN 0.272 nan 8.230 nan 0.000 0.426 11 K N 3.142 123.536 120.400 -0.010 0.000 2.507 11 K HA 0.802 5.122 4.320 0.000 0.000 0.251 11 K C -1.289 175.277 176.600 -0.057 0.000 0.943 11 K CA -0.549 55.734 56.287 -0.007 0.000 0.794 11 K CB 2.702 35.190 32.500 -0.021 0.000 1.188 11 K HN 0.656 nan 8.250 nan 0.000 0.428 12 A N 2.441 125.268 122.820 0.012 0.000 2.539 12 A HA 0.550 4.870 4.320 0.000 0.000 0.296 12 A C -0.459 177.258 177.584 0.221 0.000 1.073 12 A CA -0.745 51.282 52.037 -0.016 0.000 0.700 12 A CB 0.531 19.533 19.000 0.004 0.000 1.296 12 A HN 0.811 nan 8.150 nan 0.000 0.405 13 F N 0.926 120.976 119.950 0.165 0.000 2.816 13 F HA 0.085 4.612 4.527 0.000 0.000 0.302 13 F C 0.500 176.489 175.800 0.315 0.000 1.178 13 F CA 0.554 58.685 58.000 0.219 0.000 1.421 13 F CB 0.278 39.347 39.000 0.115 0.000 1.114 13 F HN 0.669 nan 8.300 nan 0.000 0.573 14 D N -1.579 119.036 120.400 0.358 0.000 2.871 14 D HA -0.037 4.603 4.640 0.000 0.000 0.209 14 D C 0.640 176.739 176.300 -0.335 0.000 1.292 14 D CA -0.454 53.569 54.000 0.038 0.000 0.869 14 D CB 0.447 41.303 40.800 0.093 0.000 1.663 14 D HN 0.116 nan 8.370 nan 0.000 0.557 15 H N 3.470 121.986 119.070 -0.923 0.000 2.357 15 H HA -0.186 4.370 4.556 0.000 0.000 0.296 15 H C 1.253 176.449 175.328 -0.219 0.000 1.108 15 H CA 1.534 57.259 56.048 -0.539 0.000 1.273 15 H CB -0.466 29.069 29.762 -0.378 0.000 1.367 15 H HN 0.447 nan 8.280 nan 0.000 0.498 16 R N 0.273 120.239 120.500 -0.890 0.000 2.112 16 R HA -0.121 4.219 4.340 0.000 0.000 0.242 16 R C 2.755 178.902 176.300 -0.256 0.000 1.137 16 R CA 1.580 57.343 56.100 -0.561 0.000 0.944 16 R CB -0.282 29.750 30.300 -0.447 0.000 0.857 16 R HN 0.224 nan 8.270 nan 0.000 0.435 17 L N 0.552 121.663 121.223 -0.187 0.000 1.994 17 L HA -0.141 4.199 4.340 0.000 0.000 0.208 17 L C 2.407 179.228 176.870 -0.081 0.000 1.071 17 L CA 1.489 56.267 54.840 -0.102 0.000 0.745 17 L CB -0.762 41.259 42.059 -0.062 0.000 0.892 17 L HN 0.183 nan 8.230 nan 0.000 0.431 18 I N 0.334 120.858 120.570 -0.078 0.000 2.208 18 I HA -0.309 3.861 4.170 0.000 0.000 0.245 18 I C 2.050 178.146 176.117 -0.035 0.000 1.097 18 I CA 1.395 62.672 61.300 -0.039 0.000 1.363 18 I CB -0.256 37.742 38.000 -0.004 0.000 1.051 18 I HN 0.262 nan 8.210 nan 0.000 0.413 19 D N -0.021 120.347 120.400 -0.054 0.000 2.149 19 D HA -0.214 4.426 4.640 0.000 0.000 0.198 19 D C 2.191 178.470 176.300 -0.035 0.000 0.990 19 D CA 1.229 55.208 54.000 -0.036 0.000 0.839 19 D CB -0.184 40.587 40.800 -0.048 0.000 0.948 19 D HN 0.523 nan 8.370 nan 0.000 0.460 20 Q N 0.069 119.840 119.800 -0.049 0.000 2.020 20 Q HA 0.010 4.350 4.340 0.000 0.000 0.198 20 Q C 2.275 178.258 176.000 -0.029 0.000 0.974 20 Q CA 1.160 56.939 55.803 -0.039 0.000 0.829 20 Q CB -0.151 28.559 28.738 -0.047 0.000 0.894 20 Q HN 0.203 nan 8.270 nan 0.000 0.433 21 A N 0.448 123.250 122.820 -0.031 0.000 2.032 21 A HA -0.209 4.111 4.320 0.000 0.000 0.221 21 A C 2.093 179.667 177.584 -0.017 0.000 1.165 21 A CA 1.991 54.013 52.037 -0.024 0.000 0.645 21 A CB -0.666 18.318 19.000 -0.026 0.000 0.807 21 A HN 0.336 nan 8.150 nan 0.000 0.453 22 T N -0.361 114.184 114.554 -0.014 0.000 2.814 22 T HA 0.182 4.532 4.350 0.000 0.000 0.254 22 T C 2.331 177.027 174.700 -0.007 0.000 1.037 22 T CA 1.105 63.201 62.100 -0.007 0.000 1.143 22 T CB -0.494 68.373 68.868 -0.001 0.000 0.866 22 T HN 0.581 nan 8.240 nan 0.000 0.431 23 A N 1.638 124.452 122.820 -0.009 0.000 1.986 23 A HA -0.216 4.104 4.320 0.000 0.000 0.220 23 A C 2.162 179.741 177.584 -0.009 0.000 1.171 23 A CA 1.883 53.915 52.037 -0.008 0.000 0.640 23 A CB -0.573 18.420 19.000 -0.011 0.000 0.811 23 A HN 0.579 nan 8.150 nan 0.000 0.451 24 E N -0.557 119.636 120.200 -0.011 0.000 2.016 24 E HA -0.084 4.266 4.350 0.000 0.000 0.190 24 E C 1.949 178.544 176.600 -0.008 0.000 0.985 24 E CA 1.028 57.421 56.400 -0.010 0.000 0.802 24 E CB -0.262 29.431 29.700 -0.013 0.000 0.762 24 E HN 0.669 nan 8.360 nan 0.000 0.448 25 I N 0.981 121.546 120.570 -0.008 0.000 2.185 25 I HA -0.317 3.853 4.170 0.000 0.000 0.246 25 I C 2.380 178.494 176.117 -0.004 0.000 1.088 25 I CA 0.991 62.287 61.300 -0.006 0.000 1.347 25 I CB -0.327 37.669 38.000 -0.006 0.000 1.041 25 I HN 0.023 nan 8.210 nan 0.000 0.415 26 V N 0.547 120.459 119.914 -0.004 0.000 2.307 26 V HA -0.294 3.826 4.120 0.000 0.000 0.245 26 V C 2.492 178.584 176.094 -0.002 0.000 1.045 26 V CA 2.191 64.490 62.300 -0.002 0.000 1.024 26 V CB -0.694 31.128 31.823 -0.001 0.000 0.651 26 V HN 0.507 nan 8.190 nan 0.000 0.449 27 E N 0.702 120.900 120.200 -0.004 0.000 2.023 27 E HA -0.295 4.055 4.350 0.000 0.000 0.196 27 E C 2.336 178.933 176.600 -0.004 0.000 1.003 27 E CA 2.422 58.820 56.400 -0.004 0.000 0.809 27 E CB -0.273 29.424 29.700 -0.005 0.000 0.755 27 E HN 0.755 nan 8.360 nan 0.000 0.449 28 T N -1.137 113.414 114.554 -0.004 0.000 2.746 28 T HA -0.065 4.285 4.350 0.000 0.000 0.267 28 T C 2.045 176.743 174.700 -0.003 0.000 1.039 28 T CA 1.571 63.668 62.100 -0.004 0.000 1.142 28 T CB -0.574 68.291 68.868 -0.005 0.000 0.866 28 T HN 0.264 nan 8.240 nan 0.000 0.444 29 A N 2.177 124.996 122.820 -0.003 0.000 2.032 29 A HA -0.135 4.185 4.320 0.000 0.000 0.221 29 A C 2.418 180.001 177.584 -0.002 0.000 1.165 29 A CA 1.821 53.856 52.037 -0.002 0.000 0.645 29 A CB -0.630 18.369 19.000 -0.002 0.000 0.807 29 A HN 0.701 nan 8.150 nan 0.000 0.453 30 K N -0.600 119.799 120.400 -0.002 0.000 2.062 30 K HA -0.082 4.238 4.320 0.000 0.000 0.205 30 K C 1.803 178.402 176.600 -0.001 0.000 1.051 30 K CA 1.332 57.619 56.287 -0.001 0.000 0.941 30 K CB -0.157 32.343 32.500 -0.001 0.000 0.719 30 K HN 0.479 nan 8.250 nan 0.000 0.440 31 R N 0.427 120.926 120.500 -0.002 0.000 2.323 31 R HA -0.000 4.340 4.340 0.000 0.000 0.198 31 R C 1.403 177.702 176.300 -0.002 0.000 0.988 31 R CA 0.705 56.804 56.100 -0.002 0.000 1.041 31 R CB 0.004 30.302 30.300 -0.002 0.000 0.926 31 R HN -0.021 nan 8.270 nan 0.000 0.476 32 T N -0.861 113.692 114.554 -0.002 0.000 3.176 32 T HA 0.293 4.643 4.350 0.000 0.000 0.263 32 T C 1.061 175.760 174.700 -0.001 0.000 1.021 32 T CA 0.630 62.729 62.100 -0.002 0.000 0.905 32 T CB 0.288 69.155 68.868 -0.002 0.000 1.057 32 T HN 0.525 nan 8.240 nan 0.000 0.558 33 G N 1.436 110.235 108.800 -0.001 0.000 2.850 33 G HA2 -0.111 3.849 3.960 0.000 0.000 0.207 33 G HA3 -0.111 3.849 3.960 0.000 0.000 0.207 33 G C 0.647 175.547 174.900 -0.001 0.000 1.302 33 G CA -0.210 44.890 45.100 -0.001 0.000 0.832 33 G HN 1.027 nan 8.290 nan 0.000 0.543 34 A N 0.899 123.718 122.820 -0.001 0.000 2.614 34 A HA 0.402 4.722 4.320 0.000 0.000 0.231 34 A C 1.453 179.037 177.584 0.000 0.000 1.076 34 A CA 2.084 54.121 52.037 -0.000 0.000 0.767 34 A CB 0.013 19.013 19.000 -0.000 0.000 1.012 34 A HN 1.626 nan 8.150 nan 0.000 0.512 35 Q N 0.138 119.938 119.800 0.000 0.000 2.378 35 Q HA 0.427 4.767 4.340 0.000 0.000 0.229 35 Q C -0.131 175.870 176.000 0.001 0.000 0.882 35 Q CA 0.371 56.175 55.803 0.001 0.000 0.936 35 Q CB -0.062 28.676 28.738 0.001 0.000 1.092 35 Q HN 1.060 nan 8.270 nan 0.000 0.535 36 V N 1.441 121.355 119.914 0.001 0.000 3.576 36 V HA -0.231 3.889 4.120 0.000 0.000 0.511 36 V C 0.403 176.498 176.094 0.002 0.000 0.682 36 V CA 0.871 63.172 62.300 0.002 0.000 2.064 36 V CB -0.516 31.308 31.823 0.002 0.000 2.487 36 V HN 0.572 nan 8.190 nan 0.000 0.511 37 R N 2.221 122.723 120.500 0.003 0.000 2.317 37 R HA 0.450 4.790 4.340 0.000 0.000 0.208 37 R C 0.752 177.055 176.300 0.005 0.000 0.914 37 R CA 1.475 57.577 56.100 0.004 0.000 1.060 37 R CB 0.099 30.402 30.300 0.004 0.000 1.015 37 R HN 2.537 nan 8.270 nan 0.000 0.498 38 G N 0.885 109.688 108.800 0.005 0.000 2.895 38 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 38 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 38 G C -2.742 172.163 174.900 0.008 0.000 1.108 38 G CA -0.561 44.543 45.100 0.006 0.000 0.761 38 G HN 0.111 nan 8.290 nan 0.000 0.611 39 P HA 0.426 nan 4.420 nan 0.000 0.276 39 P C 0.128 177.437 177.300 0.015 0.000 1.253 39 P CA 0.025 63.132 63.100 0.011 0.000 0.766 39 P CB 0.639 32.346 31.700 0.011 0.000 0.845 40 I N 6.582 127.162 120.570 0.017 0.000 2.460 40 I HA 0.266 4.436 4.170 0.000 0.000 0.298 40 I C -1.039 175.094 176.117 0.027 0.000 0.989 40 I CA -2.729 58.583 61.300 0.020 0.000 1.173 40 I CB 2.256 40.266 38.000 0.017 0.000 1.338 40 I HN 0.179 nan 8.210 nan 0.000 0.456 41 P HA 0.029 nan 4.420 nan 0.000 0.214 41 P C -0.026 177.301 177.300 0.045 0.000 1.167 41 P CA 0.589 63.715 63.100 0.044 0.000 0.882 41 P CB 0.591 32.317 31.700 0.042 0.000 0.777 42 L N -1.832 119.410 121.223 0.033 0.000 0.585 42 L HA -0.114 4.226 4.340 0.000 0.000 0.356 42 L C -2.140 174.748 176.870 0.030 0.000 0.995 42 L CA -0.049 54.808 54.840 0.028 0.000 1.223 42 L CB -2.656 39.419 42.059 0.028 0.000 0.010 42 L HN 0.178 nan 8.230 nan 0.000 0.091 43 P HA 0.113 nan 4.420 nan 0.000 0.270 43 P C -0.623 176.683 177.300 0.010 0.000 1.227 43 P CA -0.059 63.047 63.100 0.011 0.000 0.788 43 P CB 0.375 32.077 31.700 0.003 0.000 0.926 44 T N 2.624 117.172 114.554 -0.010 0.000 3.053 44 T HA 0.219 4.569 4.350 0.000 0.000 0.363 44 T C 0.285 174.950 174.700 -0.058 0.000 1.239 44 T CA -0.637 61.436 62.100 -0.045 0.000 1.071 44 T CB 0.026 68.832 68.868 -0.103 0.000 1.089 44 T HN 0.212 nan 8.240 nan 0.000 0.527 45 R N 3.516 123.997 120.500 -0.032 0.000 2.480 45 R HA 0.066 4.406 4.340 0.000 0.000 0.303 45 R C 0.375 176.648 176.300 -0.045 0.000 0.985 45 R CA 0.200 56.283 56.100 -0.029 0.000 1.051 45 R CB 0.155 30.453 30.300 -0.005 0.000 0.935 45 R HN 0.650 nan 8.270 nan 0.000 0.410 46 K N 1.418 121.782 120.400 -0.060 0.000 2.449 46 K HA 0.328 4.648 4.320 0.000 0.000 0.257 46 K C -0.699 175.847 176.600 -0.090 0.000 0.989 46 K CA -0.778 55.468 56.287 -0.070 0.000 0.916 46 K CB 1.597 34.054 32.500 -0.073 0.000 1.136 46 K HN 0.174 nan 8.250 nan 0.000 0.439 47 E N 2.790 122.934 120.200 -0.094 0.000 2.290 47 E HA 0.122 4.472 4.350 0.000 0.000 0.277 47 E C -0.686 175.706 176.600 -0.347 0.000 1.035 47 E CA -0.008 56.253 56.400 -0.233 0.000 0.873 47 E CB 0.695 30.302 29.700 -0.155 0.000 1.029 47 E HN 0.371 nan 8.360 nan 0.000 0.419 48 R N 2.909 123.098 120.500 -0.517 0.000 2.732 48 R HA 0.562 4.902 4.340 0.000 0.000 0.278 48 R C -0.871 175.009 176.300 -0.700 0.000 0.976 48 R CA -0.770 55.103 56.100 -0.378 0.000 0.963 48 R CB 1.168 31.367 30.300 -0.167 0.000 1.150 48 R HN 0.378 nan 8.270 nan 0.000 0.478 49 F N -0.713 119.246 119.950 0.015 0.000 2.578 49 F HA 0.385 4.912 4.527 0.000 0.000 0.311 49 F C -0.036 175.708 175.800 -0.094 0.000 1.094 49 F CA -0.778 57.219 58.000 -0.006 0.000 0.923 49 F CB 2.469 41.508 39.000 0.065 0.000 1.230 49 F HN 0.219 nan 8.300 nan 0.000 0.450 50 T N 2.465 117.061 114.554 0.069 0.000 2.809 50 T HA 0.618 4.968 4.350 0.000 0.000 0.284 50 T C -1.357 173.314 174.700 -0.047 0.000 0.992 50 T CA -0.661 61.410 62.100 -0.047 0.000 0.957 50 T CB 1.562 70.405 68.868 -0.042 0.000 0.942 50 T HN 0.577 nan 8.240 nan 0.000 0.439 51 V N 4.919 124.754 119.914 -0.132 0.000 2.808 51 V HA 0.554 4.674 4.120 0.000 0.000 0.308 51 V C -1.214 174.826 176.094 -0.089 0.000 1.099 51 V CA -1.140 61.108 62.300 -0.087 0.000 0.920 51 V CB 1.624 33.404 31.823 -0.072 0.000 1.014 51 V HN 0.765 nan 8.190 nan 0.000 0.425 52 L N 6.266 127.463 121.223 -0.044 0.000 2.584 52 L HA 0.187 4.527 4.340 0.000 0.000 0.272 52 L C 1.315 178.171 176.870 -0.024 0.000 1.195 52 L CA 1.073 55.893 54.840 -0.033 0.000 0.920 52 L CB 0.499 42.547 42.059 -0.019 0.000 1.173 52 L HN 0.770 nan 8.230 nan 0.000 0.489 53 I N 0.952 121.506 120.570 -0.026 0.000 2.546 53 I HA -0.077 4.093 4.170 0.000 0.000 0.255 53 I C 1.103 177.226 176.117 0.011 0.000 1.163 53 I CA 0.496 61.792 61.300 -0.006 0.000 1.457 53 I CB 0.350 38.345 38.000 -0.009 0.000 1.092 53 I HN 0.634 nan 8.210 nan 0.000 0.434 54 S N 1.967 117.673 115.700 0.010 0.000 2.462 54 S HA 0.444 4.914 4.470 0.000 0.000 0.294 54 S C -2.372 172.248 174.600 0.033 0.000 1.144 54 S CA -1.592 56.621 58.200 0.023 0.000 1.088 54 S CB 1.060 64.274 63.200 0.023 0.000 1.009 54 S HN 0.073 nan 8.310 nan 0.000 0.484 55 P HA 0.244 nan 4.420 nan 0.000 0.281 55 P C -0.746 176.641 177.300 0.144 0.000 1.252 55 P CA 0.297 63.440 63.100 0.072 0.000 0.778 55 P CB 0.060 31.795 31.700 0.059 0.000 0.895 56 H N 0.707 119.777 119.070 0.001 0.000 4.103 56 H HA -0.154 4.402 4.556 0.000 0.000 0.284 56 H C 0.112 175.439 175.328 -0.001 0.000 0.687 56 H CA 0.920 56.968 56.048 -0.000 0.000 0.806 56 H CB -0.772 28.990 29.762 0.000 0.000 1.259 56 H HN 0.449 nan 8.280 nan 0.000 0.315 57 V N 3.959 123.751 119.914 -0.205 0.000 3.859 57 V HA -0.372 3.748 4.120 0.000 0.000 0.548 57 V C 0.083 176.163 176.094 -0.022 0.000 0.687 57 V CA 1.239 63.484 62.300 -0.091 0.000 2.116 57 V CB -0.189 31.646 31.823 0.020 0.000 2.502 57 V HN 1.663 nan 8.190 nan 0.000 0.523 58 N N -0.114 118.578 118.700 -0.013 0.000 2.471 58 N HA -0.166 4.574 4.740 0.000 0.000 0.286 58 N C 0.418 175.917 175.510 -0.017 0.000 1.327 58 N CA 1.366 54.412 53.050 -0.007 0.000 0.657 58 N CB -0.677 37.814 38.487 0.007 0.000 0.901 58 N HN 0.977 nan 8.380 nan 0.000 0.531 59 K N -0.154 120.233 120.400 -0.023 0.000 2.137 59 K HA 0.039 4.359 4.320 0.000 0.000 0.202 59 K C 0.716 177.303 176.600 -0.023 0.000 1.052 59 K CA 1.125 57.396 56.287 -0.026 0.000 0.961 59 K CB 0.095 32.579 32.500 -0.027 0.000 0.741 59 K HN 0.082 nan 8.250 nan 0.000 0.452 60 D N 1.447 121.836 120.400 -0.019 0.000 2.384 60 D HA -0.015 4.625 4.640 0.000 0.000 0.222 60 D C 1.515 177.804 176.300 -0.020 0.000 0.976 60 D CA 0.896 54.885 54.000 -0.018 0.000 0.915 60 D CB 0.103 40.895 40.800 -0.014 0.000 0.896 60 D HN 0.453 nan 8.370 nan 0.000 0.523 61 A N 0.842 123.650 122.820 -0.019 0.000 1.823 61 A HA -0.075 4.245 4.320 0.000 0.000 0.214 61 A C 0.999 178.562 177.584 -0.035 0.000 1.227 61 A CA 0.889 52.914 52.037 -0.020 0.000 0.616 61 A CB -0.012 18.979 19.000 -0.015 0.000 0.874 61 A HN 0.105 nan 8.150 nan 0.000 0.455 62 R N -1.194 119.279 120.500 -0.045 0.000 3.565 62 R HA -0.171 4.169 4.340 0.000 0.000 0.593 62 R C -1.090 175.147 176.300 -0.106 0.000 0.241 62 R CA 1.309 57.366 56.100 -0.072 0.000 1.829 62 R CB -1.461 28.800 30.300 -0.064 0.000 0.936 62 R HN 0.764 nan 8.270 nan 0.000 0.596 63 D N -0.241 120.052 120.400 -0.179 0.000 2.711 63 D HA 0.118 4.758 4.640 0.000 0.000 0.204 63 D C -1.323 174.723 176.300 -0.424 0.000 1.257 63 D CA -0.298 53.535 54.000 -0.277 0.000 0.808 63 D CB 0.870 41.469 40.800 -0.336 0.000 1.780 63 D HN 0.277 nan 8.370 nan 0.000 0.537 64 Q N 2.749 122.382 119.800 -0.279 0.000 2.278 64 Q HA 0.400 4.740 4.340 0.000 0.000 0.257 64 Q C -0.674 175.302 176.000 -0.040 0.000 0.928 64 Q CA -0.303 55.399 55.803 -0.168 0.000 0.932 64 Q CB 1.758 30.468 28.738 -0.046 0.000 1.221 64 Q HN 0.511 nan 8.270 nan 0.000 0.434 65 Y N 0.552 120.926 120.300 0.123 0.000 2.562 65 Y HA 0.453 5.003 4.550 0.000 0.000 0.343 65 Y C 0.235 176.270 175.900 0.224 0.000 1.025 65 Y CA -1.079 57.107 58.100 0.143 0.000 1.082 65 Y CB 2.422 40.952 38.460 0.116 0.000 1.264 65 Y HN 0.611 nan 8.280 nan 0.000 0.478 66 E N 1.057 121.460 120.200 0.338 0.000 2.363 66 E HA 0.494 4.844 4.350 0.000 0.000 0.281 66 E C -2.148 174.521 176.600 0.114 0.000 0.953 66 E CA -0.767 55.763 56.400 0.216 0.000 0.778 66 E CB 2.023 31.777 29.700 0.091 0.000 1.220 66 E HN 0.605 nan 8.360 nan 0.000 0.431 67 I N 2.691 123.307 120.570 0.077 0.000 2.464 67 I HA 0.331 4.501 4.170 0.000 0.000 0.277 67 I C -0.281 175.779 176.117 -0.095 0.000 1.040 67 I CA -0.750 60.497 61.300 -0.088 0.000 1.153 67 I CB 1.226 39.115 38.000 -0.185 0.000 1.274 67 I HN 0.360 nan 8.210 nan 0.000 0.469 68 R N 4.031 124.475 120.500 -0.092 0.000 2.291 68 R HA 0.226 4.566 4.340 0.000 0.000 0.333 68 R C -0.318 175.865 176.300 -0.195 0.000 1.082 68 R CA -0.063 55.930 56.100 -0.179 0.000 0.948 68 R CB 0.257 30.412 30.300 -0.241 0.000 1.009 68 R HN 0.417 nan 8.270 nan 0.000 0.460 69 T N 4.568 119.081 114.554 -0.068 0.000 2.875 69 T HA 0.147 4.497 4.350 0.000 0.000 0.307 69 T C 0.223 174.920 174.700 -0.005 0.000 1.013 69 T CA -0.520 61.665 62.100 0.142 0.000 0.970 69 T CB -0.073 68.932 68.868 0.229 0.000 0.986 69 T HN 0.411 nan 8.240 nan 0.000 0.536 70 H N 2.902 122.064 119.070 0.154 0.000 2.581 70 H HA 0.703 5.259 4.556 0.000 0.000 0.369 70 H C 0.380 175.750 175.328 0.070 0.000 1.351 70 H CA -0.665 55.443 56.048 0.101 0.000 1.434 70 H CB 1.035 30.866 29.762 0.115 0.000 1.558 70 H HN 0.530 nan 8.280 nan 0.000 0.608 71 L N -1.699 119.636 121.223 0.187 0.000 2.866 71 L HA 0.595 4.935 4.340 0.000 0.000 0.262 71 L C -1.721 175.195 176.870 0.077 0.000 0.986 71 L CA -1.184 53.717 54.840 0.101 0.000 0.925 71 L CB 2.317 44.417 42.059 0.067 0.000 1.484 71 L HN 0.373 nan 8.230 nan 0.000 0.414 72 R N 1.831 122.361 120.500 0.049 0.000 2.795 72 R HA 0.503 4.843 4.340 0.000 0.000 0.275 72 R C -0.085 176.229 176.300 0.024 0.000 0.981 72 R CA -0.764 55.357 56.100 0.036 0.000 0.917 72 R CB 2.121 32.438 30.300 0.028 0.000 1.202 72 R HN 0.808 nan 8.270 nan 0.000 0.469 73 L N 1.467 122.702 121.223 0.020 0.000 2.269 73 L HA 0.031 4.371 4.340 0.000 0.000 0.200 73 L C 1.027 177.903 176.870 0.010 0.000 1.069 73 L CA 1.441 56.290 54.840 0.015 0.000 0.804 73 L CB -0.298 41.769 42.059 0.014 0.000 0.987 73 L HN 0.523 nan 8.230 nan 0.000 0.468 74 V N -0.041 119.879 119.914 0.010 0.000 0.673 74 V HA -0.417 3.703 4.120 0.000 0.000 0.092 74 V C 0.575 176.672 176.094 0.006 0.000 1.045 74 V CA 1.868 64.172 62.300 0.007 0.000 3.154 74 V CB -1.616 30.209 31.823 0.005 0.000 0.336 74 V HN 0.899 nan 8.190 nan 0.000 0.309 75 D N 0.980 121.383 120.400 0.004 0.000 5.581 75 D HA -0.159 4.481 4.640 0.000 0.000 0.244 75 D C -0.772 175.530 176.300 0.003 0.000 1.377 75 D CA 1.076 55.078 54.000 0.003 0.000 1.413 75 D CB -0.355 40.447 40.800 0.004 0.000 0.741 75 D HN 1.275 nan 8.370 nan 0.000 0.393 76 I N 0.737 121.308 120.570 0.002 0.000 2.648 76 I HA 0.696 4.866 4.170 0.000 0.000 0.304 76 I C 0.467 176.585 176.117 0.001 0.000 1.009 76 I CA -0.846 60.455 61.300 0.001 0.000 1.114 76 I CB 1.599 39.599 38.000 0.001 0.000 1.293 76 I HN 0.123 nan 8.210 nan 0.000 0.449 77 V N 1.257 121.172 119.914 0.001 0.000 3.503 77 V HA 0.472 4.592 4.120 0.000 0.000 0.294 77 V C -0.205 175.889 176.094 0.001 0.000 1.102 77 V CA -0.954 61.346 62.300 0.001 0.000 0.979 77 V CB 0.301 32.125 31.823 0.001 0.000 1.240 77 V HN 0.908 nan 8.190 nan 0.000 0.444 78 E N 0.371 120.571 120.200 0.001 0.000 2.369 78 E HA -0.143 4.207 4.350 0.000 0.000 0.165 78 E C -2.272 174.328 176.600 -0.000 0.000 1.622 78 E CA 0.534 56.935 56.400 0.000 0.000 0.660 78 E CB -1.503 28.197 29.700 0.000 0.000 1.085 78 E HN 0.631 nan 8.360 nan 0.000 0.346 79 P HA -0.062 nan 4.420 nan 0.000 0.235 79 P C -0.411 176.889 177.300 -0.001 0.000 1.670 79 P CA 0.070 63.169 63.100 -0.000 0.000 1.017 79 P CB -0.049 31.651 31.700 -0.000 0.000 1.945 80 T N 1.446 116.000 114.554 -0.001 0.000 2.937 80 T HA -0.079 4.271 4.350 0.000 0.000 0.316 80 T C 1.539 176.238 174.700 -0.001 0.000 1.079 80 T CA 0.044 62.144 62.100 -0.001 0.000 1.131 80 T CB 0.867 69.735 68.868 -0.001 0.000 1.000 80 T HN 0.376 nan 8.240 nan 0.000 0.549 81 E N 2.980 123.179 120.200 -0.001 0.000 2.049 81 E HA -0.237 4.113 4.350 0.000 0.000 0.198 81 E C 1.743 178.342 176.600 -0.002 0.000 1.007 81 E CA 1.748 58.148 56.400 -0.001 0.000 0.809 81 E CB -0.075 29.624 29.700 -0.001 0.000 0.749 81 E HN 0.616 nan 8.360 nan 0.000 0.450 82 K N -0.277 120.122 120.400 -0.002 0.000 2.063 82 K HA -0.109 4.211 4.320 0.000 0.000 0.208 82 K C 2.339 178.938 176.600 -0.002 0.000 1.048 82 K CA 1.853 58.139 56.287 -0.002 0.000 0.928 82 K CB -0.297 32.202 32.500 -0.002 0.000 0.713 82 K HN 0.179 nan 8.250 nan 0.000 0.442 83 T N 1.288 115.841 114.554 -0.002 0.000 2.665 83 T HA -0.157 4.193 4.350 0.000 0.000 0.268 83 T C 2.063 176.761 174.700 -0.002 0.000 1.035 83 T CA 1.623 63.721 62.100 -0.002 0.000 1.151 83 T CB -0.349 68.518 68.868 -0.002 0.000 0.862 83 T HN -0.033 nan 8.240 nan 0.000 0.438 84 V N 3.155 123.068 119.914 -0.002 0.000 2.220 84 V HA -0.226 3.894 4.120 0.000 0.000 0.246 84 V C 2.534 178.626 176.094 -0.003 0.000 1.049 84 V CA 2.142 64.440 62.300 -0.002 0.000 1.003 84 V CB -0.815 31.006 31.823 -0.002 0.000 0.634 84 V HN 0.617 nan 8.190 nan 0.000 0.444 85 D N 1.490 121.888 120.400 -0.003 0.000 2.104 85 D HA -0.209 4.431 4.640 0.000 0.000 0.194 85 D C 2.142 178.439 176.300 -0.004 0.000 0.994 85 D CA 1.626 55.624 54.000 -0.003 0.000 0.830 85 D CB -0.546 40.252 40.800 -0.003 0.000 0.959 85 D HN 0.464 nan 8.370 nan 0.000 0.452 86 A N 0.468 123.285 122.820 -0.004 0.000 2.093 86 A HA -0.167 4.153 4.320 0.000 0.000 0.222 86 A C 2.199 179.780 177.584 -0.005 0.000 1.162 86 A CA 1.125 53.159 52.037 -0.004 0.000 0.655 86 A CB -0.527 18.471 19.000 -0.003 0.000 0.805 86 A HN 0.148 nan 8.150 nan 0.000 0.461 87 L N -2.280 118.940 121.223 -0.005 0.000 2.202 87 L HA 0.076 4.416 4.340 0.000 0.000 0.205 87 L C 2.339 179.205 176.870 -0.006 0.000 1.083 87 L CA 1.357 56.194 54.840 -0.006 0.000 0.790 87 L CB -0.597 41.459 42.059 -0.005 0.000 0.942 87 L HN 0.237 nan 8.230 nan 0.000 0.452 88 M N -1.144 118.453 119.600 -0.006 0.000 2.279 88 M HA -0.132 4.348 4.480 0.000 0.000 0.264 88 M C 2.263 178.560 176.300 -0.006 0.000 1.062 88 M CA 1.216 56.513 55.300 -0.006 0.000 1.099 88 M CB -0.531 32.066 32.600 -0.005 0.000 1.394 88 M HN 0.013 nan 8.290 nan 0.000 0.426 89 R N 0.310 120.807 120.500 -0.006 0.000 2.062 89 R HA 0.098 4.438 4.340 0.000 0.000 0.226 89 R C 0.171 176.467 176.300 -0.007 0.000 1.125 89 R CA 0.723 56.819 56.100 -0.006 0.000 0.966 89 R CB -0.458 29.839 30.300 -0.005 0.000 0.861 89 R HN 0.284 nan 8.270 nan 0.000 0.433 90 L N 2.338 123.557 121.223 -0.007 0.000 2.315 90 L HA 0.304 4.644 4.340 0.000 0.000 0.283 90 L C -1.805 175.059 176.870 -0.010 0.000 1.089 90 L CA 0.042 54.877 54.840 -0.009 0.000 0.833 90 L CB 0.705 42.759 42.059 -0.008 0.000 1.170 90 L HN 0.451 nan 8.230 nan 0.000 0.442 91 D N 5.718 126.111 120.400 -0.011 0.000 2.734 91 D HA 0.574 5.214 4.640 0.000 0.000 0.224 91 D C -0.922 175.370 176.300 -0.014 0.000 1.222 91 D CA -0.641 53.351 54.000 -0.013 0.000 0.761 91 D CB 0.692 41.485 40.800 -0.013 0.000 1.569 91 D HN 0.481 nan 8.370 nan 0.000 0.477 92 L N -3.043 118.169 121.223 -0.017 0.000 2.741 92 L HA 0.884 5.224 4.340 0.000 0.000 0.285 92 L C -0.794 176.063 176.870 -0.022 0.000 0.846 92 L CA -0.766 54.063 54.840 -0.018 0.000 1.101 92 L CB -0.038 42.011 42.059 -0.017 0.000 1.649 92 L HN 1.354 nan 8.230 nan 0.000 0.341 93 A N 0.157 122.963 122.820 -0.023 0.000 1.786 93 A HA 0.104 4.424 4.320 0.000 0.000 0.237 93 A C 1.211 178.777 177.584 -0.030 0.000 1.309 93 A CA 1.048 53.069 52.037 -0.027 0.000 0.713 93 A CB -1.615 17.366 19.000 -0.032 0.000 1.194 93 A HN 2.117 nan 8.150 nan 0.000 0.252 94 A N 1.772 124.577 122.820 -0.026 0.000 2.248 94 A HA 0.318 4.638 4.320 0.000 0.000 0.210 94 A C 2.092 179.653 177.584 -0.039 0.000 1.174 94 A CA 2.119 54.139 52.037 -0.028 0.000 0.750 94 A CB -0.522 18.467 19.000 -0.018 0.000 0.780 94 A HN 2.078 nan 8.150 nan 0.000 0.478 95 G N -0.211 108.563 108.800 -0.044 0.000 2.497 95 G HA2 0.250 4.210 3.960 0.000 0.000 0.210 95 G HA3 0.250 4.210 3.960 0.000 0.000 0.210 95 G C 0.925 175.756 174.900 -0.114 0.000 1.177 95 G CA 0.659 45.720 45.100 -0.065 0.000 0.822 95 G HN 0.810 nan 8.290 nan 0.000 0.550 96 V N -1.018 118.844 119.914 -0.086 0.000 3.672 96 V HA 0.290 4.410 4.120 0.000 0.000 0.301 96 V C -0.406 175.627 176.094 -0.102 0.000 1.123 96 V CA -0.314 61.931 62.300 -0.092 0.000 1.210 96 V CB 1.144 32.933 31.823 -0.056 0.000 1.089 96 V HN 0.235 nan 8.190 nan 0.000 0.491 97 D N 0.760 121.105 120.400 -0.092 0.000 2.686 97 D HA 0.452 5.092 4.640 0.000 0.000 0.249 97 D C -0.796 175.476 176.300 -0.046 0.000 1.260 97 D CA -0.327 53.626 54.000 -0.078 0.000 0.910 97 D CB 2.026 42.763 40.800 -0.105 0.000 1.323 97 D HN 0.884 nan 8.370 nan 0.000 0.561 98 V N 1.657 121.550 119.914 -0.035 0.000 2.539 98 V HA 0.647 4.767 4.120 0.000 0.000 0.292 98 V C -0.428 175.656 176.094 -0.018 0.000 1.045 98 V CA -0.459 61.827 62.300 -0.022 0.000 0.945 98 V CB 1.780 33.591 31.823 -0.019 0.000 0.993 98 V HN 0.540 nan 8.190 nan 0.000 0.464 99 Q N 4.934 124.727 119.800 -0.011 0.000 2.878 99 Q HA 0.392 4.732 4.340 0.000 0.000 0.232 99 Q C -1.154 174.844 176.000 -0.004 0.000 0.893 99 Q CA -0.354 55.444 55.803 -0.008 0.000 0.742 99 Q CB 1.669 30.403 28.738 -0.006 0.000 1.354 99 Q HN 1.046 nan 8.270 nan 0.000 0.466 100 I N -0.011 120.556 120.570 -0.004 0.000 2.325 100 I HA 0.666 4.836 4.170 0.000 0.000 0.291 100 I C -0.339 175.777 176.117 -0.002 0.000 1.019 100 I CA -0.251 61.047 61.300 -0.003 0.000 1.302 100 I CB 1.455 39.453 38.000 -0.003 0.000 1.401 100 I HN 0.173 nan 8.210 nan 0.000 0.485 101 S N 5.462 121.161 115.700 -0.000 0.000 2.638 101 S HA 0.627 5.097 4.470 0.000 0.000 0.274 101 S C -0.199 174.401 174.600 0.001 0.000 1.157 101 S CA -0.935 57.265 58.200 0.000 0.000 0.826 101 S CB 1.762 64.962 63.200 0.001 0.000 1.139 101 S HN 0.573 nan 8.310 nan 0.000 0.474 102 L N 0.000 121.224 121.223 0.001 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.841 54.840 0.001 0.000 0.813 102 L CB 0.000 42.060 42.059 0.001 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502