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 2z4m_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 -0.000 0.000 1.280 2 N CA 0.000 53.050 53.050 0.000 0.000 0.885 2 N CB 0.000 38.487 38.487 0.000 0.000 1.341 3 I N 2.024 122.594 120.570 -0.000 0.000 2.818 3 I HA -0.002 4.168 4.170 -0.000 0.000 0.285 3 I C -0.028 176.088 176.117 -0.001 0.000 1.160 3 I CA 0.945 62.245 61.300 -0.000 0.000 1.370 3 I CB -0.441 37.559 38.000 -0.000 0.000 1.440 3 I HN 0.276 nan 8.210 nan 0.000 0.555 4 K N 3.800 124.200 120.400 -0.001 0.000 2.633 4 K HA 0.032 4.352 4.320 -0.000 0.000 0.268 4 K C 0.500 177.100 176.600 -0.001 0.000 1.005 4 K CA -0.096 56.191 56.287 -0.001 0.000 0.976 4 K CB 1.463 33.963 32.500 -0.001 0.000 1.372 4 K HN 0.476 nan 8.250 nan 0.000 0.420 5 S N 1.251 116.950 115.700 -0.002 0.000 2.419 5 S HA -0.167 4.303 4.470 -0.000 0.000 0.235 5 S C 1.636 176.235 174.600 -0.002 0.000 1.019 5 S CA 1.537 59.736 58.200 -0.002 0.000 0.982 5 S CB -0.098 63.100 63.200 -0.002 0.000 0.789 5 S HN 0.591 nan 8.310 nan 0.000 0.490 6 A N 2.236 125.055 122.820 -0.002 0.000 2.225 6 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 6 A C 2.057 179.639 177.584 -0.002 0.000 1.164 6 A CA 1.479 53.514 52.037 -0.003 0.000 0.710 6 A CB -0.865 18.133 19.000 -0.002 0.000 0.780 6 A HN 0.748 nan 8.150 nan 0.000 0.473 7 K N 0.810 121.209 120.400 -0.002 0.000 2.107 7 K HA -0.308 4.012 4.320 -0.000 0.000 0.211 7 K C 1.980 178.579 176.600 -0.002 0.000 1.049 7 K CA 2.148 58.434 56.287 -0.001 0.000 0.927 7 K CB -0.314 32.186 32.500 -0.001 0.000 0.714 7 K HN 0.494 nan 8.250 nan 0.000 0.452 8 K N 0.658 121.056 120.400 -0.003 0.000 2.113 8 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 8 K C 2.227 178.825 176.600 -0.004 0.000 1.047 8 K CA 1.786 58.071 56.287 -0.003 0.000 0.928 8 K CB -0.158 32.339 32.500 -0.005 0.000 0.716 8 K HN 0.052 nan 8.250 nan 0.000 0.446 9 R N 0.519 121.017 120.500 -0.004 0.000 2.133 9 R HA -0.184 4.156 4.340 -0.000 0.000 0.247 9 R C 1.987 178.285 176.300 -0.003 0.000 1.151 9 R CA 1.765 57.862 56.100 -0.005 0.000 0.971 9 R CB -0.746 29.552 30.300 -0.004 0.000 0.866 9 R HN 0.424 nan 8.270 nan 0.000 0.447 10 A N 0.351 123.170 122.820 -0.002 0.000 1.849 10 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 10 A C 2.229 179.814 177.584 0.001 0.000 1.202 10 A CA 2.005 54.042 52.037 0.000 0.000 0.629 10 A CB -0.763 18.238 19.000 0.001 0.000 0.834 10 A HN 0.350 nan 8.150 nan 0.000 0.447 11 I N -0.801 119.769 120.570 -0.000 0.000 2.226 11 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 11 I C 2.833 178.949 176.117 -0.001 0.000 1.100 11 I CA 1.830 63.131 61.300 0.001 0.000 1.374 11 I CB -0.495 37.505 38.000 -0.000 0.000 1.057 11 I HN 0.543 nan 8.210 nan 0.000 0.413 12 Q N 0.559 120.356 119.800 -0.004 0.000 2.014 12 Q HA -0.280 4.060 4.340 -0.000 0.000 0.207 12 Q C 2.415 178.411 176.000 -0.007 0.000 0.993 12 Q CA 2.670 58.468 55.803 -0.008 0.000 0.850 12 Q CB -0.142 28.589 28.738 -0.011 0.000 0.916 12 Q HN 0.436 nan 8.270 nan 0.000 0.417 13 S N -0.006 115.692 115.700 -0.004 0.000 2.353 13 S HA -0.228 4.242 4.470 -0.000 0.000 0.222 13 S C 1.899 176.502 174.600 0.005 0.000 1.035 13 S CA 1.557 59.756 58.200 -0.001 0.000 1.025 13 S CB -0.481 62.719 63.200 -0.000 0.000 0.902 13 S HN 0.478 nan 8.310 nan 0.000 0.440 14 E N 1.323 121.527 120.200 0.006 0.000 2.033 14 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 14 E C 2.112 178.721 176.600 0.016 0.000 1.011 14 E CA 1.318 57.724 56.400 0.010 0.000 0.815 14 E CB -0.470 29.235 29.700 0.008 0.000 0.755 14 E HN 0.305 nan 8.360 nan 0.000 0.451 15 K N 0.315 120.723 120.400 0.013 0.000 2.113 15 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 15 K C 1.999 178.618 176.600 0.031 0.000 1.047 15 K CA 1.151 57.450 56.287 0.019 0.000 0.928 15 K CB -0.532 31.973 32.500 0.009 0.000 0.716 15 K HN 0.223 nan 8.250 nan 0.000 0.446 16 A N 1.585 124.417 122.820 0.020 0.000 1.902 16 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 16 A C 2.209 179.833 177.584 0.067 0.000 1.181 16 A CA 1.570 53.624 52.037 0.027 0.000 0.623 16 A CB -0.533 18.467 19.000 0.001 0.000 0.818 16 A HN 0.280 nan 8.150 nan 0.000 0.443 17 R N 0.352 120.879 120.500 0.045 0.000 2.112 17 R HA -0.234 4.106 4.340 -0.000 0.000 0.242 17 R C 1.972 178.304 176.300 0.053 0.000 1.137 17 R CA 2.365 58.491 56.100 0.043 0.000 0.944 17 R CB -0.569 29.748 30.300 0.027 0.000 0.857 17 R HN 0.554 nan 8.270 nan 0.000 0.435 18 K N -0.682 119.749 120.400 0.053 0.000 2.059 18 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 18 K C 2.337 178.973 176.600 0.059 0.000 1.050 18 K CA 1.908 58.224 56.287 0.047 0.000 0.927 18 K CB -0.471 32.056 32.500 0.045 0.000 0.714 18 K HN 0.418 nan 8.250 nan 0.000 0.447 19 H N 0.902 119.972 119.070 -0.000 0.000 2.326 19 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 19 H C 1.622 176.949 175.328 -0.002 0.000 1.081 19 H CA 1.912 57.959 56.048 -0.002 0.000 1.334 19 H CB 0.097 29.855 29.762 -0.006 0.000 1.385 19 H HN 0.173 nan 8.280 nan 0.000 0.504 20 N N 0.679 119.474 118.700 0.157 0.000 2.018 20 N HA -0.161 4.579 4.740 -0.000 0.000 0.196 20 N C 2.194 177.705 175.510 0.001 0.000 1.043 20 N CA 1.982 55.085 53.050 0.089 0.000 0.856 20 N CB -0.610 37.924 38.487 0.080 0.000 1.042 20 N HN 0.428 nan 8.380 nan 0.000 0.423 21 A N 0.739 123.563 122.820 0.006 0.000 1.852 21 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 21 A C 2.366 179.932 177.584 -0.029 0.000 1.215 21 A CA 3.028 55.063 52.037 -0.004 0.000 0.641 21 A CB -1.559 17.444 19.000 0.004 0.000 0.838 21 A HN 0.482 nan 8.150 nan 0.000 0.450 22 S N -0.032 115.635 115.700 -0.055 0.000 2.380 22 S HA -0.333 4.137 4.470 -0.000 0.000 0.229 22 S C 2.034 176.579 174.600 -0.091 0.000 1.050 22 S CA 1.746 59.902 58.200 -0.073 0.000 1.100 22 S CB -0.692 62.444 63.200 -0.107 0.000 0.984 22 S HN 0.546 nan 8.310 nan 0.000 0.434 23 R N 1.363 121.762 120.500 -0.169 0.000 2.094 23 R HA 0.026 4.366 4.340 -0.000 0.000 0.239 23 R C 2.639 178.902 176.300 -0.061 0.000 1.137 23 R CA 1.652 57.662 56.100 -0.150 0.000 0.943 23 R CB -1.088 29.091 30.300 -0.202 0.000 0.850 23 R HN 0.560 nan 8.270 nan 0.000 0.433 24 R N 0.624 121.103 120.500 -0.034 0.000 2.083 24 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 24 R C 2.333 178.646 176.300 0.021 0.000 1.137 24 R CA 1.926 58.028 56.100 0.003 0.000 0.951 24 R CB -0.083 30.226 30.300 0.014 0.000 0.851 24 R HN 0.201 nan 8.270 nan 0.000 0.434 25 S N 1.020 116.729 115.700 0.015 0.000 2.359 25 S HA -0.250 4.220 4.470 -0.000 0.000 0.223 25 S C 1.841 176.482 174.600 0.069 0.000 1.039 25 S CA 1.670 59.891 58.200 0.034 0.000 1.042 25 S CB -0.374 62.838 63.200 0.021 0.000 0.915 25 S HN 0.368 nan 8.310 nan 0.000 0.439 26 M N 1.374 121.014 119.600 0.066 0.000 2.065 26 M HA -0.116 4.364 4.480 -0.000 0.000 0.259 26 M C 2.195 178.612 176.300 0.196 0.000 1.069 26 M CA 1.785 57.172 55.300 0.145 0.000 1.110 26 M CB -0.763 31.875 32.600 0.064 0.000 1.328 26 M HN 0.421 nan 8.290 nan 0.000 0.405 27 M N 0.048 119.682 119.600 0.057 0.000 2.080 27 M HA -0.253 4.227 4.480 -0.000 0.000 0.260 27 M C 2.037 178.414 176.300 0.129 0.000 1.068 27 M CA 1.704 57.029 55.300 0.041 0.000 1.109 27 M CB -0.496 32.109 32.600 0.009 0.000 1.342 27 M HN 0.278 nan 8.290 nan 0.000 0.405 28 R N 0.273 120.837 120.500 0.107 0.000 2.094 28 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 28 R C 2.238 178.603 176.300 0.109 0.000 1.137 28 R CA 2.394 58.550 56.100 0.094 0.000 0.943 28 R CB -1.710 28.631 30.300 0.069 0.000 0.850 28 R HN 0.665 nan 8.270 nan 0.000 0.433 29 T N -1.137 113.500 114.554 0.137 0.000 2.788 29 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 29 T C 1.951 176.710 174.700 0.099 0.000 1.044 29 T CA 1.165 63.328 62.100 0.105 0.000 1.139 29 T CB -0.473 68.440 68.868 0.076 0.000 0.867 29 T HN 0.040 nan 8.240 nan 0.000 0.454 30 F N 1.607 121.561 119.950 0.006 0.000 2.146 30 F HA 0.215 4.742 4.527 0.000 0.000 0.298 30 F C 2.286 178.090 175.800 0.006 0.000 1.096 30 F CA 0.326 58.327 58.000 0.001 0.000 1.275 30 F CB -0.538 38.453 39.000 -0.014 0.000 1.008 30 F HN 0.130 nan 8.300 nan 0.000 0.480 31 I N -0.177 120.502 120.570 0.182 0.000 2.361 31 I HA -0.317 3.853 4.170 -0.000 0.000 0.251 31 I C 2.099 178.281 176.117 0.108 0.000 1.133 31 I CA 1.370 62.718 61.300 0.079 0.000 1.413 31 I CB -0.553 37.419 38.000 -0.048 0.000 1.073 31 I HN 0.120 nan 8.210 nan 0.000 0.424 32 K N 1.209 121.689 120.400 0.133 0.000 2.097 32 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 32 K C 2.019 178.739 176.600 0.199 0.000 1.050 32 K CA 1.093 57.544 56.287 0.273 0.000 0.938 32 K CB -0.138 32.495 32.500 0.221 0.000 0.718 32 K HN 0.299 nan 8.250 nan 0.000 0.442 33 K N 0.757 121.191 120.400 0.056 0.000 2.211 33 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 33 K C 2.015 178.608 176.600 -0.011 0.000 1.047 33 K CA 1.295 57.566 56.287 -0.027 0.000 0.935 33 K CB -0.150 32.306 32.500 -0.075 0.000 0.728 33 K HN 0.003 nan 8.250 nan 0.000 0.452 34 V N 0.629 120.582 119.914 0.066 0.000 2.283 34 V HA -0.257 3.863 4.120 -0.000 0.000 0.243 34 V C 2.227 178.360 176.094 0.065 0.000 1.039 34 V CA 1.626 63.982 62.300 0.093 0.000 1.016 34 V CB -0.984 30.943 31.823 0.173 0.000 0.650 34 V HN 0.286 nan 8.190 nan 0.000 0.449 35 Y N 2.457 122.767 120.300 0.016 0.000 2.097 35 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 35 Y C 2.438 178.338 175.900 -0.000 0.000 1.152 35 Y CA 1.733 59.836 58.100 0.004 0.000 1.136 35 Y CB -1.148 37.308 38.460 -0.006 0.000 0.975 35 Y HN 0.093 nan 8.280 nan 0.000 0.498 36 A N 1.638 123.811 122.820 -1.079 0.000 1.873 36 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 36 A C 2.560 179.891 177.584 -0.422 0.000 1.193 36 A CA 2.862 54.306 52.037 -0.988 0.000 0.629 36 A CB -1.741 16.907 19.000 -0.586 0.000 0.826 36 A HN 0.826 nan 8.150 nan 0.000 0.447 37 A N -0.338 122.338 122.820 -0.240 0.000 1.851 37 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 37 A C 2.164 179.686 177.584 -0.103 0.000 1.195 37 A CA 1.671 53.630 52.037 -0.130 0.000 0.622 37 A CB -0.683 18.275 19.000 -0.070 0.000 0.831 37 A HN 0.524 nan 8.150 nan 0.000 0.444 38 I N 0.110 120.634 120.570 -0.076 0.000 2.248 38 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 38 I C 2.315 178.402 176.117 -0.050 0.000 1.107 38 I CA 2.304 63.579 61.300 -0.041 0.000 1.373 38 I CB -0.632 37.366 38.000 -0.003 0.000 1.055 38 I HN 0.569 nan 8.210 nan 0.000 0.418 39 E N 1.085 121.229 120.200 -0.093 0.000 2.107 39 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 39 E C 1.870 178.423 176.600 -0.077 0.000 0.982 39 E CA 1.174 57.531 56.400 -0.073 0.000 0.809 39 E CB 0.084 29.717 29.700 -0.112 0.000 0.756 39 E HN 0.487 nan 8.360 nan 0.000 0.459 40 A N 0.510 123.264 122.820 -0.111 0.000 2.235 40 A HA 0.253 4.573 4.320 -0.000 0.000 0.208 40 A C 1.068 178.619 177.584 -0.055 0.000 1.172 40 A CA 0.935 52.923 52.037 -0.082 0.000 0.786 40 A CB -0.517 18.424 19.000 -0.099 0.000 0.804 40 A HN 0.335 nan 8.150 nan 0.000 0.479 41 G N -0.356 108.415 108.800 -0.049 0.000 2.815 41 G HA2 0.006 3.966 3.960 -0.000 0.000 0.234 41 G HA3 0.006 3.966 3.960 -0.000 0.000 0.234 41 G C -0.616 174.264 174.900 -0.033 0.000 0.971 41 G CA 0.180 45.259 45.100 -0.034 0.000 1.124 41 G HN 0.563 nan 8.290 nan 0.000 0.435 42 D N 2.256 122.637 120.400 -0.031 0.000 2.914 42 D HA 0.042 4.682 4.640 -0.000 0.000 0.236 42 D C 1.660 177.948 176.300 -0.020 0.000 1.405 42 D CA -0.075 53.910 54.000 -0.026 0.000 0.900 42 D CB -0.027 40.755 40.800 -0.030 0.000 1.518 42 D HN 0.442 nan 8.370 nan 0.000 0.548 43 K N 0.462 120.850 120.400 -0.019 0.000 2.218 43 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 43 K C 1.333 177.927 176.600 -0.009 0.000 1.046 43 K CA 1.224 57.500 56.287 -0.018 0.000 0.933 43 K CB -0.529 31.959 32.500 -0.020 0.000 0.728 43 K HN 0.209 nan 8.250 nan 0.000 0.454 44 A N 1.926 124.743 122.820 -0.006 0.000 1.832 44 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 44 A C 2.605 180.195 177.584 0.011 0.000 1.204 44 A CA 2.021 54.059 52.037 0.002 0.000 0.606 44 A CB -1.057 17.943 19.000 -0.001 0.000 0.849 44 A HN 0.456 nan 8.150 nan 0.000 0.445 45 A N -0.254 122.568 122.820 0.003 0.000 2.024 45 A HA 0.147 4.467 4.320 -0.000 0.000 0.220 45 A C 2.410 180.008 177.584 0.023 0.000 1.164 45 A CA 2.096 54.137 52.037 0.007 0.000 0.643 45 A CB -0.965 18.027 19.000 -0.012 0.000 0.806 45 A HN 1.051 nan 8.150 nan 0.000 0.451 46 A N -0.926 121.905 122.820 0.020 0.000 1.851 46 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 46 A C 2.160 179.804 177.584 0.100 0.000 1.195 46 A CA 1.707 53.769 52.037 0.041 0.000 0.622 46 A CB -0.619 18.385 19.000 0.006 0.000 0.831 46 A HN 0.494 nan 8.150 nan 0.000 0.444 47 Q N -0.390 119.456 119.800 0.077 0.000 2.014 47 Q HA -0.263 4.077 4.340 -0.000 0.000 0.207 47 Q C 2.167 178.271 176.000 0.173 0.000 0.993 47 Q CA 2.241 58.123 55.803 0.131 0.000 0.850 47 Q CB -0.499 28.283 28.738 0.073 0.000 0.916 47 Q HN 0.674 nan 8.270 nan 0.000 0.417 48 K N 0.795 121.257 120.400 0.103 0.000 2.034 48 K HA -0.175 4.145 4.320 -0.000 0.000 0.214 48 K C 1.796 178.456 176.600 0.099 0.000 1.051 48 K CA 2.019 58.357 56.287 0.085 0.000 0.931 48 K CB -0.654 31.877 32.500 0.051 0.000 0.715 48 K HN 0.175 nan 8.250 nan 0.000 0.446 49 A N -0.710 122.171 122.820 0.103 0.000 2.066 49 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 49 A C 2.100 179.774 177.584 0.151 0.000 1.157 49 A CA 1.077 53.177 52.037 0.104 0.000 0.670 49 A CB -0.703 18.338 19.000 0.068 0.000 0.804 49 A HN 0.511 nan 8.150 nan 0.000 0.453 50 F N 2.537 122.513 119.950 0.044 0.000 2.053 50 F HA -0.188 4.339 4.527 -0.000 0.000 0.292 50 F C 2.010 177.842 175.800 0.053 0.000 1.125 50 F CA 2.031 60.059 58.000 0.047 0.000 1.193 50 F CB -0.403 38.616 39.000 0.033 0.000 0.996 50 F HN 0.379 nan 8.300 nan 0.000 0.470 51 N N 0.786 119.471 118.700 -0.024 0.000 2.430 51 N HA -0.260 4.480 4.740 -0.000 0.000 0.186 51 N C 1.427 176.870 175.510 -0.112 0.000 1.032 51 N CA 1.391 54.359 53.050 -0.137 0.000 0.893 51 N CB -1.125 37.407 38.487 0.075 0.000 0.957 51 N HN 0.737 nan 8.380 nan 0.000 0.442 52 E N 0.867 121.052 120.200 -0.026 0.000 2.204 52 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 52 E C 1.628 178.230 176.600 0.003 0.000 0.989 52 E CA 1.334 57.758 56.400 0.039 0.000 0.824 52 E CB -0.239 29.544 29.700 0.138 0.000 0.756 52 E HN 0.728 nan 8.360 nan 0.000 0.477 53 M N -1.175 118.380 119.600 -0.076 0.000 2.491 53 M HA 0.189 4.669 4.480 -0.000 0.000 0.259 53 M C 2.171 178.342 176.300 -0.216 0.000 1.163 53 M CA 0.267 55.497 55.300 -0.117 0.000 1.109 53 M CB 0.293 32.885 32.600 -0.014 0.000 1.353 53 M HN -0.131 nan 8.290 nan 0.000 0.500 54 Q N 1.991 121.573 119.800 -0.364 0.000 2.082 54 Q HA -0.173 4.167 4.340 -0.000 0.000 0.211 54 Q C -0.690 175.202 176.000 -0.180 0.000 1.002 54 Q CA 2.921 58.506 55.803 -0.363 0.000 0.868 54 Q CB -1.134 27.349 28.738 -0.424 0.000 0.931 54 Q HN 0.440 nan 8.270 nan 0.000 0.414 55 P HA -0.129 nan 4.420 nan 0.000 0.216 55 P C 1.451 178.685 177.300 -0.110 0.000 1.153 55 P CA 1.253 64.291 63.100 -0.104 0.000 0.844 55 P CB -0.241 31.404 31.700 -0.092 0.000 0.787 56 I N 0.678 121.156 120.570 -0.154 0.000 2.118 56 I HA -0.239 3.931 4.170 -0.000 0.000 0.241 56 I C 2.776 178.828 176.117 -0.109 0.000 1.070 56 I CA 1.842 63.034 61.300 -0.180 0.000 1.327 56 I CB -1.406 36.407 38.000 -0.311 0.000 1.034 56 I HN -0.135 nan 8.210 nan 0.000 0.405 57 V N -0.750 119.117 119.914 -0.079 0.000 2.233 57 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 57 V C 2.114 178.202 176.094 -0.010 0.000 1.050 57 V CA 2.253 64.547 62.300 -0.009 0.000 1.010 57 V CB -1.050 30.799 31.823 0.043 0.000 0.637 57 V HN 0.323 nan 8.190 nan 0.000 0.444 58 D N 0.010 120.396 120.400 -0.023 0.000 2.133 58 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 58 D C 2.289 178.581 176.300 -0.014 0.000 0.997 58 D CA 2.151 56.144 54.000 -0.013 0.000 0.840 58 D CB -0.298 40.490 40.800 -0.019 0.000 0.947 58 D HN 0.565 nan 8.370 nan 0.000 0.452 59 R N 0.428 120.909 120.500 -0.032 0.000 2.075 59 R HA -0.152 4.188 4.340 -0.000 0.000 0.230 59 R C 2.139 178.426 176.300 -0.022 0.000 1.140 59 R CA 1.325 57.406 56.100 -0.032 0.000 0.928 59 R CB -0.029 30.239 30.300 -0.053 0.000 0.834 59 R HN 0.056 nan 8.270 nan 0.000 0.429 60 Q N -0.034 119.750 119.800 -0.026 0.000 2.197 60 Q HA -0.164 4.176 4.340 -0.000 0.000 0.207 60 Q C 1.916 177.918 176.000 0.004 0.000 0.984 60 Q CA 1.791 57.587 55.803 -0.012 0.000 0.869 60 Q CB -0.334 28.395 28.738 -0.014 0.000 0.906 60 Q HN 0.500 nan 8.270 nan 0.000 0.426 61 A N 0.789 123.618 122.820 0.014 0.000 1.898 61 A HA 0.073 4.393 4.320 -0.000 0.000 0.214 61 A C 2.375 179.989 177.584 0.050 0.000 1.183 61 A CA 1.463 53.526 52.037 0.043 0.000 0.622 61 A CB -0.647 18.376 19.000 0.039 0.000 0.824 61 A HN 0.341 nan 8.150 nan 0.000 0.444 62 A N -0.232 122.602 122.820 0.024 0.000 1.903 62 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 62 A C 1.128 178.697 177.584 -0.025 0.000 1.191 62 A CA 1.671 53.716 52.037 0.014 0.000 0.638 62 A CB -0.281 18.719 19.000 0.000 0.000 0.823 62 A HN 0.268 nan 8.150 nan 0.000 0.451 63 K N 0.119 120.496 120.400 -0.039 0.000 2.360 63 K HA 0.441 4.761 4.320 -0.000 0.000 0.235 63 K C 0.802 177.346 176.600 -0.093 0.000 1.077 63 K CA 0.450 56.695 56.287 -0.071 0.000 1.035 63 K CB -0.320 32.156 32.500 -0.039 0.000 1.623 63 K HN 0.716 nan 8.250 nan 0.000 0.462 64 G N 1.621 110.301 108.800 -0.201 0.000 2.574 64 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.286 64 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.286 64 G C 0.425 175.292 174.900 -0.056 0.000 1.212 64 G CA 0.135 45.117 45.100 -0.197 0.000 0.979 64 G HN 0.481 nan 8.290 nan 0.000 0.557 65 L N -2.146 119.069 121.223 -0.013 0.000 4.638 65 L HA -0.309 4.031 4.340 -0.000 0.000 0.053 65 L C 2.390 179.287 176.870 0.045 0.000 3.458 65 L CA 3.587 58.440 54.840 0.022 0.000 1.370 65 L CB -1.655 40.417 42.059 0.022 0.000 3.074 65 L HN 1.226 nan 8.230 nan 0.000 0.881 66 I N -0.566 120.032 120.570 0.045 0.000 2.090 66 I HA -0.076 4.094 4.170 -0.000 0.000 0.236 66 I C 1.483 177.668 176.117 0.112 0.000 1.064 66 I CA 2.125 63.452 61.300 0.046 0.000 1.324 66 I CB -0.573 37.437 38.000 0.017 0.000 1.044 66 I HN 0.670 nan 8.210 nan 0.000 0.399 67 H N 0.398 119.452 119.070 -0.027 0.000 4.529 67 H HA -0.245 4.311 4.556 -0.000 0.000 0.251 67 H C 0.126 175.432 175.328 -0.036 0.000 0.542 67 H CA 0.084 56.117 56.048 -0.025 0.000 0.689 67 H CB 0.008 29.759 29.762 -0.018 0.000 0.952 67 H HN 0.169 nan 8.280 nan 0.000 0.325 68 K N -0.535 119.751 120.400 -0.191 0.000 1.226 68 K HA -0.216 4.104 4.320 -0.000 0.000 0.750 68 K C 0.914 177.459 176.600 -0.092 0.000 1.872 68 K CA 1.118 57.270 56.287 -0.225 0.000 1.268 68 K CB -1.149 31.200 32.500 -0.251 0.000 2.312 68 K HN 0.856 nan 8.250 nan 0.000 0.456 69 N N 1.632 120.279 118.700 -0.089 0.000 2.585 69 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 69 N C 1.506 176.969 175.510 -0.078 0.000 1.102 69 N CA 1.265 54.280 53.050 -0.058 0.000 0.920 69 N CB -0.016 38.443 38.487 -0.046 0.000 0.963 69 N HN 0.481 nan 8.380 nan 0.000 0.447 70 K N 1.612 121.942 120.400 -0.116 0.000 2.030 70 K HA -0.265 4.055 4.320 -0.000 0.000 0.222 70 K C 2.098 178.517 176.600 -0.302 0.000 1.056 70 K CA 2.271 58.430 56.287 -0.214 0.000 0.957 70 K CB -0.281 32.099 32.500 -0.201 0.000 0.727 70 K HN 0.191 nan 8.250 nan 0.000 0.452 71 A N 0.594 123.312 122.820 -0.170 0.000 1.902 71 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 71 A C 2.359 179.962 177.584 0.032 0.000 1.181 71 A CA 2.074 54.080 52.037 -0.051 0.000 0.623 71 A CB -0.997 18.008 19.000 0.008 0.000 0.818 71 A HN 0.594 nan 8.150 nan 0.000 0.443 72 A N 1.083 123.908 122.820 0.008 0.000 1.859 72 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 72 A C 2.241 179.868 177.584 0.072 0.000 1.198 72 A CA 2.257 54.318 52.037 0.039 0.000 0.629 72 A CB -0.677 18.333 19.000 0.016 0.000 0.830 72 A HN 0.736 nan 8.150 nan 0.000 0.446 73 R N -1.399 119.125 120.500 0.041 0.000 2.120 73 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 73 R C 1.985 178.381 176.300 0.160 0.000 1.123 73 R CA 1.650 57.792 56.100 0.069 0.000 0.975 73 R CB -1.002 29.313 30.300 0.025 0.000 0.866 73 R HN 0.747 nan 8.270 nan 0.000 0.446 74 H N 0.971 120.081 119.070 0.066 0.000 2.321 74 H HA -0.136 4.420 4.556 0.000 0.000 0.295 74 H C 1.735 177.158 175.328 0.159 0.000 1.102 74 H CA 1.949 58.049 56.048 0.088 0.000 1.266 74 H CB 0.152 29.954 29.762 0.067 0.000 1.363 74 H HN 0.284 nan 8.280 nan 0.000 0.492 75 K N 0.539 121.135 120.400 0.326 0.000 1.973 75 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 75 K C 2.415 179.209 176.600 0.324 0.000 1.047 75 K CA 0.946 57.507 56.287 0.457 0.000 0.937 75 K CB -0.294 32.423 32.500 0.361 0.000 0.721 75 K HN 0.206 nan 8.250 nan 0.000 0.440 76 A N 2.829 125.766 122.820 0.194 0.000 1.941 76 A HA -0.401 3.919 4.320 -0.000 0.000 0.220 76 A C 1.961 179.579 177.584 0.058 0.000 1.407 76 A CA 2.996 55.092 52.037 0.099 0.000 0.766 76 A CB -1.666 17.381 19.000 0.078 0.000 0.838 76 A HN 0.626 nan 8.150 nan 0.000 0.482 77 N N 0.393 119.137 118.700 0.072 0.000 2.132 77 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 77 N C 1.507 177.034 175.510 0.029 0.000 1.015 77 N CA 2.003 55.082 53.050 0.048 0.000 0.864 77 N CB -0.770 37.758 38.487 0.067 0.000 1.006 77 N HN 0.547 nan 8.380 nan 0.000 0.430 78 L N -0.211 121.052 121.223 0.066 0.000 2.012 78 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 78 L C 1.915 178.691 176.870 -0.157 0.000 1.073 78 L CA 1.927 56.791 54.840 0.041 0.000 0.748 78 L CB -0.671 41.535 42.059 0.245 0.000 0.891 78 L HN 0.406 nan 8.230 nan 0.000 0.431 79 T N -0.586 113.782 114.554 -0.311 0.000 2.698 79 T HA -0.102 4.248 4.350 -0.000 0.000 0.260 79 T C 1.931 176.508 174.700 -0.204 0.000 1.044 79 T CA 1.004 62.838 62.100 -0.443 0.000 1.149 79 T CB -0.485 68.101 68.868 -0.469 0.000 0.864 79 T HN 0.439 nan 8.240 nan 0.000 0.419 80 A N 1.576 124.326 122.820 -0.116 0.000 2.054 80 A HA -0.285 4.035 4.320 -0.000 0.000 0.223 80 A C 2.263 179.813 177.584 -0.056 0.000 1.169 80 A CA 1.932 53.931 52.037 -0.065 0.000 0.655 80 A CB -0.756 18.226 19.000 -0.030 0.000 0.812 80 A HN 0.630 nan 8.150 nan 0.000 0.462 81 Q N -0.973 118.792 119.800 -0.057 0.000 2.204 81 Q HA 0.043 4.383 4.340 -0.000 0.000 0.198 81 Q C 2.144 178.113 176.000 -0.051 0.000 0.946 81 Q CA 1.162 56.943 55.803 -0.037 0.000 0.859 81 Q CB -0.253 28.477 28.738 -0.013 0.000 0.946 81 Q HN 0.969 nan 8.270 nan 0.000 0.474 82 I N -1.712 118.806 120.570 -0.087 0.000 2.676 82 I HA -0.059 4.111 4.170 -0.000 0.000 0.259 82 I C 0.884 176.953 176.117 -0.080 0.000 1.194 82 I CA 0.841 62.089 61.300 -0.087 0.000 1.473 82 I CB -0.135 37.786 38.000 -0.131 0.000 1.096 82 I HN -0.062 nan 8.210 nan 0.000 0.443 83 N N 1.962 120.609 118.700 -0.088 0.000 2.362 83 N HA 0.088 4.828 4.740 -0.000 0.000 0.204 83 N C 0.399 175.883 175.510 -0.044 0.000 1.166 83 N CA 0.421 53.431 53.050 -0.067 0.000 0.831 83 N CB 0.221 38.664 38.487 -0.073 0.000 1.008 83 N HN 0.573 nan 8.380 nan 0.000 0.472 84 K N -0.400 119.977 120.400 -0.039 0.000 2.614 84 K HA 0.126 4.446 4.320 -0.000 0.000 0.198 84 K C 1.151 177.739 176.600 -0.021 0.000 1.338 84 K CA 0.125 56.396 56.287 -0.026 0.000 1.066 84 K CB 0.615 33.102 32.500 -0.022 0.000 1.119 84 K HN 0.051 nan 8.250 nan 0.000 0.609 85 L N -1.918 119.291 121.223 -0.024 0.000 2.253 85 L HA 0.494 4.834 4.340 -0.000 0.000 0.205 85 L C 0.599 177.459 176.870 -0.018 0.000 1.078 85 L CA 0.455 55.283 54.840 -0.019 0.000 0.805 85 L CB 0.296 42.342 42.059 -0.021 0.000 0.963 85 L HN -0.035 nan 8.230 nan 0.000 0.459 86 A N 0.000 122.808 122.820 -0.020 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 86 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486