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 1bnz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATVKFKYKG EEKEVDISKI KKVWRVGKMI SFTYDEGGGK TGRGAVSEKD DATA SEQUENCE APKELLQMLE KQKK 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 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 A N -2.867 119.929 122.820 -0.039 0.000 5.676 2 A HA -0.184 nan 4.320 nan 0.000 0.262 2 A C -1.776 175.778 177.584 -0.051 0.000 2.193 2 A CA 0.877 52.890 52.037 -0.040 0.000 0.712 2 A CB -0.712 18.265 19.000 -0.038 0.000 1.068 2 A HN -0.458 7.673 8.150 -0.032 0.000 0.349 3 T N -0.796 113.727 114.554 -0.052 0.000 2.883 3 T HA 0.730 nan 4.350 nan 0.000 0.296 3 T C -1.404 173.259 174.700 -0.062 0.000 1.117 3 T CA -1.329 60.736 62.100 -0.059 0.000 1.006 3 T CB 2.636 71.480 68.868 -0.039 0.000 1.191 3 T HN 0.085 8.298 8.240 -0.045 0.000 0.508 4 V N 3.650 123.530 119.914 -0.057 0.000 2.531 4 V HA 0.454 nan 4.120 nan 0.000 0.301 4 V C -2.380 173.805 176.094 0.151 0.000 1.034 4 V CA -1.518 60.775 62.300 -0.011 0.000 0.865 4 V CB 3.368 35.083 31.823 -0.180 0.000 0.995 4 V HN 0.777 8.828 8.190 -0.057 0.106 0.424 5 K N 9.919 130.404 120.400 0.142 0.000 2.185 5 K HA 0.594 nan 4.320 nan 0.000 0.269 5 K C -1.251 175.502 176.600 0.255 0.000 0.987 5 K CA -1.156 55.196 56.287 0.107 0.000 0.865 5 K CB 1.186 33.700 32.500 0.025 0.000 1.090 5 K HN 0.152 8.458 8.250 0.094 0.000 0.450 6 F N 1.188 121.163 119.950 0.041 0.000 2.715 6 F HA 0.549 nan 4.527 nan 0.000 0.318 6 F C -2.413 173.432 175.800 0.075 0.000 1.141 6 F CA -2.679 55.367 58.000 0.076 0.000 0.950 6 F CB 2.527 41.613 39.000 0.143 0.000 1.374 6 F HN 0.640 8.612 8.300 -0.363 0.111 0.477 7 K N -0.479 120.047 120.400 0.209 0.000 2.345 7 K HA 0.494 nan 4.320 nan 0.000 0.255 7 K C -1.672 175.095 176.600 0.278 0.000 0.934 7 K CA -1.084 55.268 56.287 0.109 0.000 0.801 7 K CB 2.868 35.408 32.500 0.067 0.000 1.137 7 K HN 0.331 8.797 8.250 0.361 0.000 0.424 8 Y N 6.187 126.527 120.300 0.067 0.000 2.330 8 Y HA 0.097 nan 4.550 nan 0.000 0.324 8 Y C -1.265 174.669 175.900 0.057 0.000 1.093 8 Y CA 0.297 58.466 58.100 0.115 0.000 1.103 8 Y CB 3.206 41.807 38.460 0.235 0.000 1.183 8 Y HN 1.050 9.307 8.280 0.141 0.107 0.433 9 K N 6.719 126.966 120.400 -0.255 0.000 3.419 9 K HA -0.401 nan 4.320 nan 0.000 0.272 9 K C -0.274 176.302 176.600 -0.040 0.000 0.973 9 K CA 0.737 56.933 56.287 -0.153 0.000 0.749 9 K CB -1.788 30.647 32.500 -0.110 0.000 1.403 9 K HN 0.782 8.745 8.250 -0.478 0.000 0.456 10 G N -4.488 104.289 108.800 -0.039 0.000 2.189 10 G HA2 -0.302 nan 3.960 nan 0.000 0.267 10 G HA3 -0.302 nan 3.960 nan 0.000 0.267 10 G C -0.795 174.101 174.900 -0.006 0.000 0.975 10 G CA 0.059 45.148 45.100 -0.019 0.000 0.644 10 G HN 0.174 8.429 8.290 -0.058 0.000 0.537 11 E N 0.830 121.035 120.200 0.009 0.000 2.187 11 E HA 0.183 nan 4.350 nan 0.000 0.268 11 E C -1.836 174.743 176.600 -0.036 0.000 0.896 11 E CA -1.332 55.068 56.400 -0.001 0.000 0.766 11 E CB 2.078 31.794 29.700 0.026 0.000 1.142 11 E HN -0.538 7.638 8.360 0.022 0.198 0.408 12 E N 4.701 124.859 120.200 -0.070 0.000 2.167 12 E HA 0.193 nan 4.350 nan 0.000 0.284 12 E C -0.987 175.479 176.600 -0.224 0.000 1.016 12 E CA -0.573 55.750 56.400 -0.129 0.000 0.817 12 E CB 0.523 30.172 29.700 -0.085 0.000 1.080 12 E HN 0.320 8.649 8.360 -0.053 0.000 0.397 13 K N 6.355 126.476 120.400 -0.465 0.000 2.295 13 K HA 0.396 nan 4.320 nan 0.000 0.239 13 K C -1.788 174.447 176.600 -0.607 0.000 0.991 13 K CA -1.759 54.165 56.287 -0.605 0.000 0.845 13 K CB 3.590 35.541 32.500 -0.915 0.000 1.197 13 K HN 0.908 8.699 8.250 -0.577 0.112 0.441 14 E N -0.207 119.782 120.200 -0.351 0.000 2.275 14 E HA 0.581 nan 4.350 nan 0.000 0.270 14 E C -1.502 175.047 176.600 -0.084 0.000 0.882 14 E CA -1.222 55.084 56.400 -0.157 0.000 0.758 14 E CB 2.728 32.369 29.700 -0.098 0.000 1.195 14 E HN 0.126 8.317 8.360 -0.282 0.000 0.419 15 V N 5.765 125.673 119.914 -0.009 0.000 2.841 15 V HA 0.240 nan 4.120 nan 0.000 0.310 15 V C -1.464 174.581 176.094 -0.082 0.000 1.090 15 V CA -1.225 61.033 62.300 -0.069 0.000 0.930 15 V CB 4.199 35.884 31.823 -0.229 0.000 1.014 15 V HN 0.825 8.935 8.190 0.040 0.104 0.425 16 D N 4.782 125.148 120.400 -0.058 0.000 2.425 16 D HA 0.099 nan 4.640 nan 0.000 0.247 16 D C 1.562 177.813 176.300 -0.081 0.000 1.147 16 D CA 1.183 55.151 54.000 -0.052 0.000 0.879 16 D CB 0.433 41.222 40.800 -0.018 0.000 1.179 16 D HN 0.263 8.613 8.370 -0.034 0.000 0.456 17 I N 4.226 124.739 120.570 -0.096 0.000 2.361 17 I HA -0.393 nan 4.170 nan 0.000 0.251 17 I C 1.856 177.929 176.117 -0.073 0.000 1.133 17 I CA 2.587 63.814 61.300 -0.122 0.000 1.413 17 I CB -1.085 36.848 38.000 -0.111 0.000 1.073 17 I HN 0.438 8.599 8.210 -0.081 0.000 0.424 18 S N -0.584 115.092 115.700 -0.040 0.000 2.442 18 S HA -0.228 nan 4.470 nan 0.000 0.236 18 S C 1.112 175.715 174.600 0.005 0.000 1.007 18 S CA 2.572 60.762 58.200 -0.016 0.000 0.965 18 S CB -0.339 62.857 63.200 -0.008 0.000 0.773 18 S HN 0.281 8.543 8.310 -0.040 0.024 0.504 19 K N -0.559 119.851 120.400 0.016 0.000 2.404 19 K HA 0.076 nan 4.320 nan 0.000 0.194 19 K C -0.944 175.716 176.600 0.101 0.000 1.023 19 K CA -0.441 55.887 56.287 0.069 0.000 1.094 19 K CB 0.646 33.214 32.500 0.113 0.000 0.841 19 K HN -0.570 7.517 8.250 -0.004 0.161 0.523 20 I N 0.695 121.288 120.570 0.039 0.000 2.471 20 I HA -0.264 nan 4.170 nan 0.000 0.286 20 I C -0.070 176.090 176.117 0.073 0.000 1.079 20 I CA 1.160 62.490 61.300 0.049 0.000 1.398 20 I CB -0.014 37.914 38.000 -0.120 0.000 1.403 20 I HN -0.472 7.554 8.210 -0.013 0.176 0.530 21 K N 7.166 127.642 120.400 0.126 0.000 2.157 21 K HA 0.078 nan 4.320 nan 0.000 0.207 21 K C -0.486 176.193 176.600 0.131 0.000 1.030 21 K CA 0.977 57.330 56.287 0.109 0.000 0.965 21 K CB 1.019 33.580 32.500 0.101 0.000 0.877 21 K HN 0.610 8.856 8.250 0.180 0.112 0.460 22 K N -0.351 120.174 120.400 0.208 0.000 2.259 22 K HA 0.158 nan 4.320 nan 0.000 0.252 22 K C -2.208 174.622 176.600 0.384 0.000 0.936 22 K CA -1.125 55.329 56.287 0.277 0.000 0.810 22 K CB 2.617 35.292 32.500 0.293 0.000 1.143 22 K HN -0.440 7.954 8.250 0.241 0.000 0.427 23 V N 2.794 122.924 119.914 0.361 0.000 2.709 23 V HA 0.725 nan 4.120 nan 0.000 0.308 23 V C -1.909 174.427 176.094 0.404 0.000 1.062 23 V CA -1.442 61.024 62.300 0.276 0.000 0.901 23 V CB 2.409 34.302 31.823 0.116 0.000 1.003 23 V HN 0.323 8.695 8.190 0.304 0.000 0.425 24 W N 4.233 125.574 121.300 0.068 0.000 3.074 24 W HA 0.540 nan 4.660 nan 0.000 0.332 24 W C -2.823 173.719 176.519 0.038 0.000 1.253 24 W CA -1.599 55.770 57.345 0.040 0.000 1.180 24 W CB 2.796 32.270 29.460 0.024 0.000 1.445 24 W HN 0.888 8.941 8.180 -0.212 0.000 0.573 25 R N 1.281 121.896 120.500 0.192 0.000 2.346 25 R HA 0.574 nan 4.340 nan 0.000 0.311 25 R C -1.361 175.036 176.300 0.162 0.000 0.983 25 R CA -0.638 55.509 56.100 0.078 0.000 0.880 25 R CB 1.871 32.217 30.300 0.077 0.000 1.100 25 R HN 0.158 8.611 8.270 0.305 0.000 0.453 26 V N 9.102 129.063 119.914 0.078 0.000 2.398 26 V HA 0.415 nan 4.120 nan 0.000 0.282 26 V C -0.850 175.277 176.094 0.054 0.000 1.014 26 V CA -1.485 60.885 62.300 0.117 0.000 0.838 26 V CB 0.900 32.819 31.823 0.161 0.000 1.018 26 V HN 0.539 8.723 8.190 -0.010 0.000 0.432 27 G N 9.061 117.893 108.800 0.054 0.000 2.595 27 G HA2 -0.421 nan 3.960 nan 0.000 0.297 27 G HA3 -0.421 nan 3.960 nan 0.000 0.297 27 G C -0.222 174.692 174.900 0.023 0.000 1.181 27 G CA 1.852 46.973 45.100 0.034 0.000 0.963 27 G HN 0.402 8.733 8.290 0.068 0.000 0.541 28 K N 3.824 124.232 120.400 0.013 0.000 2.478 28 K HA 0.338 nan 4.320 nan 0.000 0.205 28 K C -1.303 175.294 176.600 -0.004 0.000 1.033 28 K CA -1.448 54.844 56.287 0.007 0.000 1.091 28 K CB 0.705 33.209 32.500 0.008 0.000 0.844 28 K HN -0.058 8.199 8.250 0.012 0.000 0.507 29 M N -2.104 117.486 119.600 -0.016 0.000 2.598 29 M HA 0.702 nan 4.480 nan 0.000 0.317 29 M C -1.841 174.409 176.300 -0.083 0.000 1.179 29 M CA -0.779 54.496 55.300 -0.042 0.000 0.936 29 M CB 3.552 36.123 32.600 -0.049 0.000 1.713 29 M HN -0.157 7.962 8.290 -0.009 0.166 0.460 30 I N 1.884 122.394 120.570 -0.100 0.000 2.354 30 I HA 0.548 nan 4.170 nan 0.000 0.286 30 I C -1.050 174.899 176.117 -0.281 0.000 1.007 30 I CA -2.319 58.894 61.300 -0.144 0.000 1.167 30 I CB -1.045 36.934 38.000 -0.035 0.000 1.320 30 I HN 0.691 8.861 8.210 -0.066 0.000 0.458 31 S N 8.161 123.468 115.700 -0.655 0.000 2.565 31 S HA 0.831 nan 4.470 nan 0.000 0.290 31 S C -1.753 172.085 174.600 -1.270 0.000 1.150 31 S CA -0.565 56.980 58.200 -1.091 0.000 1.058 31 S CB 1.628 64.051 63.200 -1.296 0.000 1.032 31 S HN 0.463 8.329 8.310 -0.740 0.000 0.510 32 F N -2.457 116.972 119.950 -0.869 0.000 2.686 32 F HA 0.844 nan 4.527 nan 0.000 0.311 32 F C -2.262 173.463 175.800 -0.125 0.000 1.128 32 F CA -1.951 55.768 58.000 -0.469 0.000 0.946 32 F CB 3.042 41.877 39.000 -0.275 0.000 1.336 32 F HN 0.771 8.188 8.300 -1.473 0.000 0.457 33 T N -3.331 111.435 114.554 0.353 0.000 2.888 33 T HA 0.811 nan 4.350 nan 0.000 0.284 33 T C -1.626 173.279 174.700 0.342 0.000 1.017 33 T CA -2.445 59.812 62.100 0.261 0.000 1.022 33 T CB 1.610 70.601 68.868 0.205 0.000 1.013 33 T HN 0.476 8.966 8.240 0.416 0.000 0.465 34 Y N -2.017 118.360 120.300 0.129 0.000 2.615 34 Y HA 0.718 nan 4.550 nan 0.000 0.341 34 Y C -2.627 173.312 175.900 0.066 0.000 1.089 34 Y CA -2.551 55.608 58.100 0.099 0.000 1.049 34 Y CB 2.469 40.998 38.460 0.116 0.000 1.296 34 Y HN 0.397 8.475 8.280 -0.162 0.106 0.470 35 D N -0.062 120.434 120.400 0.159 0.000 2.316 35 D HA 0.153 nan 4.640 nan 0.000 0.245 35 D C 0.106 176.485 176.300 0.131 0.000 1.171 35 D CA -0.944 53.094 54.000 0.064 0.000 0.856 35 D CB 1.182 42.030 40.800 0.079 0.000 1.090 35 D HN 0.092 8.517 8.370 0.267 0.106 0.476 36 E N 5.728 125.932 120.200 0.007 0.000 2.496 36 E HA 0.136 nan 4.350 nan 0.000 0.202 36 E C -0.794 175.843 176.600 0.062 0.000 1.021 36 E CA -0.792 55.663 56.400 0.091 0.000 1.015 36 E CB -0.226 29.496 29.700 0.038 0.000 1.102 36 E HN -0.001 8.309 8.360 -0.083 0.000 0.452 37 G N -0.998 107.831 108.800 0.049 0.000 2.746 37 G HA2 -0.262 nan 3.960 nan 0.000 0.685 37 G HA3 -0.262 nan 3.960 nan 0.000 0.685 37 G C -0.118 174.792 174.900 0.017 0.000 1.350 37 G CA -0.527 44.594 45.100 0.035 0.000 0.837 37 G HN -0.521 7.895 8.290 0.052 -0.095 0.564 38 G N -0.180 108.629 108.800 0.015 0.000 2.596 38 G HA2 -0.343 nan 3.960 nan 0.000 0.295 38 G HA3 -0.343 nan 3.960 nan 0.000 0.295 38 G C 0.144 175.046 174.900 0.003 0.000 1.240 38 G CA 0.977 46.082 45.100 0.008 0.000 0.985 38 G HN 0.183 8.484 8.290 0.018 0.000 0.555 39 G N 0.095 108.893 108.800 -0.003 0.000 3.159 39 G HA2 0.174 nan 3.960 nan 0.000 0.232 39 G HA3 0.174 nan 3.960 nan 0.000 0.232 39 G C -0.654 174.235 174.900 -0.018 0.000 1.116 39 G CA -0.395 44.701 45.100 -0.007 0.000 0.767 39 G HN 0.211 8.500 8.290 -0.003 0.000 0.547 40 K N 2.083 122.468 120.400 -0.024 0.000 2.412 40 K HA 0.030 nan 4.320 nan 0.000 0.281 40 K C -0.867 175.679 176.600 -0.090 0.000 1.027 40 K CA 0.249 56.507 56.287 -0.048 0.000 0.989 40 K CB 0.525 33.000 32.500 -0.042 0.000 0.935 40 K HN -0.792 7.385 8.250 -0.015 0.063 0.475 41 T N 3.753 118.237 114.554 -0.116 0.000 2.794 41 T HA 0.411 nan 4.350 nan 0.000 0.280 41 T C 0.114 174.632 174.700 -0.302 0.000 0.987 41 T CA -0.433 61.556 62.100 -0.185 0.000 0.993 41 T CB 1.572 70.376 68.868 -0.107 0.000 0.939 41 T HN 0.227 8.414 8.240 -0.089 0.000 0.449 42 G N 3.750 112.171 108.800 -0.631 0.000 2.521 42 G HA2 0.528 nan 3.960 nan 0.000 0.323 42 G HA3 0.528 nan 3.960 nan 0.000 0.323 42 G C -2.292 172.246 174.900 -0.605 0.000 1.211 42 G CA -1.421 43.171 45.100 -0.846 0.000 0.979 42 G HN 0.687 8.417 8.290 -0.756 0.106 0.490 43 R N -1.750 118.501 120.500 -0.415 0.000 2.795 43 R HA 0.750 nan 4.340 nan 0.000 0.275 43 R C -1.331 174.656 176.300 -0.523 0.000 0.981 43 R CA -1.036 54.858 56.100 -0.343 0.000 0.917 43 R CB 4.341 34.482 30.300 -0.265 0.000 1.202 43 R HN 0.244 8.240 8.270 -0.456 0.000 0.469 44 G N -1.841 106.444 108.800 -0.859 0.000 2.576 44 G HA2 0.355 nan 3.960 nan 0.000 0.290 44 G HA3 0.355 nan 3.960 nan 0.000 0.290 44 G C -3.454 170.488 174.900 -1.597 0.000 1.442 44 G CA -0.035 44.338 45.100 -1.211 0.000 0.792 44 G HN 0.080 7.832 8.290 -0.898 0.000 0.491 45 A N -1.840 120.438 122.820 -0.904 0.000 2.589 45 A HA 0.976 nan 4.320 nan 0.000 0.296 45 A C -2.332 175.193 177.584 -0.098 0.000 1.062 45 A CA -0.469 51.252 52.037 -0.527 0.000 0.686 45 A CB 3.087 21.893 19.000 -0.323 0.000 1.282 45 A HN 0.153 8.009 8.150 -0.490 0.000 0.404 46 V N -5.675 114.246 119.914 0.012 0.000 3.160 46 V HA 0.720 nan 4.120 nan 0.000 0.310 46 V C -1.569 174.544 176.094 0.032 0.000 1.181 46 V CA -3.063 59.288 62.300 0.084 0.000 1.047 46 V CB 3.733 35.643 31.823 0.144 0.000 1.068 46 V HN 0.456 8.633 8.190 -0.022 0.000 0.441 47 S N -0.163 115.558 115.700 0.036 0.000 2.576 47 S HA 0.069 nan 4.470 nan 0.000 0.276 47 S C 1.378 175.987 174.600 0.015 0.000 1.339 47 S CA -0.394 57.817 58.200 0.018 0.000 1.039 47 S CB 0.943 64.155 63.200 0.021 0.000 0.902 47 S HN 0.378 8.720 8.310 0.053 0.000 0.516 48 E N 6.931 127.135 120.200 0.006 0.000 2.086 48 E HA -0.363 nan 4.350 nan 0.000 0.200 48 E C 1.992 178.596 176.600 0.005 0.000 1.012 48 E CA 3.417 59.819 56.400 0.004 0.000 0.812 48 E CB -0.036 29.666 29.700 0.003 0.000 0.743 48 E HN 0.317 8.679 8.360 0.004 0.000 0.453 49 K N -2.654 117.750 120.400 0.007 0.000 2.211 49 K HA -0.175 nan 4.320 nan 0.000 0.204 49 K C 1.118 177.723 176.600 0.008 0.000 1.047 49 K CA 2.378 58.669 56.287 0.007 0.000 0.935 49 K CB -0.542 31.962 32.500 0.007 0.000 0.728 49 K HN -0.177 8.078 8.250 0.008 0.000 0.452 50 D N -1.703 118.706 120.400 0.015 0.000 2.339 50 D HA 0.079 nan 4.640 nan 0.000 0.217 50 D C -1.130 175.178 176.300 0.013 0.000 1.050 50 D CA -0.030 53.982 54.000 0.020 0.000 0.856 50 D CB -0.055 40.767 40.800 0.038 0.000 0.922 50 D HN -0.506 7.724 8.370 0.018 0.151 0.518 51 A N 0.567 123.389 122.820 0.003 0.000 2.354 51 A HA 0.250 nan 4.320 nan 0.000 0.281 51 A C -2.180 175.387 177.584 -0.029 0.000 1.174 51 A CA -2.356 49.670 52.037 -0.018 0.000 0.828 51 A CB 0.139 19.127 19.000 -0.020 0.000 1.099 51 A HN -0.721 7.258 8.150 0.004 0.174 0.516 52 P HA 0.060 nan 4.420 nan 0.000 0.267 52 P C 0.351 177.625 177.300 -0.043 0.000 1.200 52 P CA -0.657 62.416 63.100 -0.045 0.000 0.772 52 P CB 0.990 32.653 31.700 -0.063 0.000 0.855 53 K N 3.729 124.110 120.400 -0.032 0.000 2.211 53 K HA -0.419 nan 4.320 nan 0.000 0.204 53 K C 1.521 178.102 176.600 -0.032 0.000 1.047 53 K CA 3.259 59.530 56.287 -0.026 0.000 0.935 53 K CB -0.120 32.369 32.500 -0.019 0.000 0.728 53 K HN 0.460 8.693 8.250 -0.028 0.000 0.452 54 E N -2.205 117.970 120.200 -0.042 0.000 2.152 54 E HA -0.264 nan 4.350 nan 0.000 0.192 54 E C 2.320 178.885 176.600 -0.060 0.000 0.983 54 E CA 2.762 59.135 56.400 -0.046 0.000 0.818 54 E CB -0.937 28.732 29.700 -0.050 0.000 0.758 54 E HN 0.146 8.428 8.360 -0.044 0.051 0.467 55 L N -0.225 120.948 121.223 -0.083 0.000 2.156 55 L HA -0.180 nan 4.340 nan 0.000 0.208 55 L C 1.221 178.053 176.870 -0.064 0.000 1.095 55 L CA 2.583 57.357 54.840 -0.110 0.000 0.770 55 L CB -0.168 41.789 42.059 -0.170 0.000 0.914 55 L HN -0.600 7.481 8.230 -0.082 0.100 0.439 56 L N -2.615 118.582 121.223 -0.044 0.000 2.217 56 L HA -0.418 nan 4.340 nan 0.000 0.211 56 L C 2.203 179.066 176.870 -0.011 0.000 1.107 56 L CA 3.089 57.916 54.840 -0.021 0.000 0.783 56 L CB -0.606 41.443 42.059 -0.016 0.000 0.919 56 L HN -0.478 7.620 8.230 -0.047 0.103 0.442 57 Q N -1.215 118.576 119.800 -0.016 0.000 2.172 57 Q HA -0.291 nan 4.340 nan 0.000 0.200 57 Q C 2.780 178.779 176.000 -0.002 0.000 0.964 57 Q CA 2.892 58.690 55.803 -0.008 0.000 0.855 57 Q CB -0.103 28.628 28.738 -0.012 0.000 0.918 57 Q HN -0.315 7.819 8.270 -0.024 0.121 0.444 58 M N -0.831 118.764 119.600 -0.009 0.000 2.200 58 M HA -0.342 nan 4.480 nan 0.000 0.265 58 M C 2.161 178.475 176.300 0.023 0.000 1.066 58 M CA 3.582 58.883 55.300 0.002 0.000 1.127 58 M CB 0.068 32.660 32.600 -0.013 0.000 1.379 58 M HN -0.654 7.623 8.290 -0.022 0.000 0.420 59 L N -0.208 121.029 121.223 0.022 0.000 1.976 59 L HA -0.311 nan 4.340 nan 0.000 0.209 59 L C 2.182 179.080 176.870 0.046 0.000 1.071 59 L CA 3.477 58.345 54.840 0.047 0.000 0.746 59 L CB -0.343 41.737 42.059 0.037 0.000 0.890 59 L HN -0.496 7.636 8.230 0.005 0.100 0.432 60 E N -1.049 119.168 120.200 0.030 0.000 2.160 60 E HA -0.345 nan 4.350 nan 0.000 0.195 60 E C 1.790 178.406 176.600 0.025 0.000 0.991 60 E CA 2.697 59.112 56.400 0.026 0.000 0.810 60 E CB -0.280 29.430 29.700 0.017 0.000 0.742 60 E HN -0.396 7.977 8.360 0.021 0.000 0.466 61 K N -4.934 115.480 120.400 0.023 0.000 2.365 61 K HA -0.119 nan 4.320 nan 0.000 0.197 61 K C 0.485 177.102 176.600 0.028 0.000 1.042 61 K CA 1.523 57.823 56.287 0.021 0.000 0.987 61 K CB 0.331 32.840 32.500 0.015 0.000 0.779 61 K HN -0.498 7.741 8.250 0.021 0.024 0.484 62 Q N -1.965 117.859 119.800 0.040 0.000 2.453 62 Q HA 0.036 nan 4.340 nan 0.000 0.192 62 Q C 0.355 176.388 176.000 0.055 0.000 0.965 62 Q CA -0.149 55.685 55.803 0.051 0.000 0.836 62 Q CB 1.784 30.567 28.738 0.074 0.000 1.069 62 Q HN -0.462 7.658 8.270 0.043 0.175 0.594 63 K N -1.893 118.554 120.400 0.078 0.000 3.239 63 K HA -0.384 nan 4.320 nan 0.000 0.270 63 K C -1.729 174.910 176.600 0.065 0.000 1.049 63 K CA 0.689 57.025 56.287 0.081 0.000 0.769 63 K CB -1.177 31.357 32.500 0.056 0.000 1.305 63 K HN -0.094 8.214 8.250 0.096 0.000 0.469 64 K N 0.000 120.443 120.400 0.071 0.000 2.780 64 K HA 0.000 nan 4.320 nan 0.000 0.191 64 K CA 0.000 56.298 56.287 0.019 0.000 0.838 64 K CB 0.000 32.505 32.500 0.009 0.000 1.064 64 K HN 0.000 8.315 8.250 0.109 0.000 0.543