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 3cxc_1_U DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.531 174.700 -0.282 0.000 1.109 1 T CA 0.000 61.944 62.100 -0.261 0.000 1.349 1 T CB 0.000 68.806 68.868 -0.103 0.000 0.612 2 V N 2.021 121.878 119.914 -0.095 0.000 2.764 2 V HA 0.129 4.249 4.120 0.000 0.000 0.261 2 V C 1.117 177.218 176.094 0.011 0.000 1.108 2 V CA 1.737 64.034 62.300 -0.005 0.000 1.129 2 V CB -0.790 31.035 31.823 0.003 0.000 0.701 2 V HN 0.526 nan 8.190 nan 0.000 0.495 3 L N 0.095 121.267 121.223 -0.085 0.000 2.377 3 L HA 0.571 4.911 4.340 0.000 0.000 0.270 3 L C -0.482 176.319 176.870 -0.115 0.000 0.991 3 L CA -0.539 54.284 54.840 -0.028 0.000 0.851 3 L CB 1.095 43.143 42.059 -0.020 0.000 1.218 3 L HN 0.187 nan 8.230 nan 0.000 0.420 4 H N 2.151 121.221 119.070 -0.000 0.000 2.495 4 H HA 0.377 4.933 4.556 -0.000 0.000 0.350 4 H C 1.183 176.511 175.328 -0.000 0.000 1.202 4 H CA -0.306 55.742 56.048 -0.000 0.000 1.322 4 H CB 1.297 31.058 29.762 -0.000 0.000 1.544 4 H HN 0.376 nan 8.280 nan 0.000 0.565 5 V N 0.873 120.861 119.914 0.124 0.000 2.287 5 V HA -0.285 3.835 4.120 0.000 0.000 0.248 5 V C 2.043 178.174 176.094 0.061 0.000 1.053 5 V CA 1.865 64.205 62.300 0.066 0.000 1.027 5 V CB -0.567 31.285 31.823 0.049 0.000 0.646 5 V HN 0.731 nan 8.190 nan 0.000 0.447 6 Q N 0.025 119.867 119.800 0.070 0.000 2.045 6 Q HA -0.280 4.060 4.340 0.000 0.000 0.206 6 Q C 2.291 178.312 176.000 0.035 0.000 0.991 6 Q CA 2.177 58.004 55.803 0.038 0.000 0.851 6 Q CB -0.343 28.406 28.738 0.019 0.000 0.911 6 Q HN 0.737 nan 8.270 nan 0.000 0.418 7 E N 0.609 120.840 120.200 0.052 0.000 2.097 7 E HA -0.211 4.139 4.350 0.000 0.000 0.196 7 E C 2.047 178.668 176.600 0.034 0.000 1.000 7 E CA 1.178 57.604 56.400 0.043 0.000 0.804 7 E CB -0.315 29.426 29.700 0.068 0.000 0.740 7 E HN 0.413 nan 8.360 nan 0.000 0.454 8 I N 0.733 121.325 120.570 0.037 0.000 2.226 8 I HA -0.253 3.917 4.170 0.000 0.000 0.245 8 I C 2.546 178.674 176.117 0.018 0.000 1.100 8 I CA 1.181 62.495 61.300 0.024 0.000 1.374 8 I CB -0.237 37.776 38.000 0.021 0.000 1.057 8 I HN 0.001 nan 8.210 nan 0.000 0.413 9 R N 0.558 121.070 120.500 0.019 0.000 2.148 9 R HA -0.123 4.217 4.340 0.000 0.000 0.227 9 R C 1.541 177.847 176.300 0.011 0.000 1.103 9 R CA 1.038 57.147 56.100 0.014 0.000 0.983 9 R CB -0.156 30.152 30.300 0.014 0.000 0.874 9 R HN 0.351 nan 8.270 nan 0.000 0.451 10 D N 0.059 120.466 120.400 0.012 0.000 2.317 10 D HA -0.039 4.601 4.640 0.000 0.000 0.211 10 D C 0.778 177.083 176.300 0.008 0.000 0.966 10 D CA 0.773 54.778 54.000 0.009 0.000 0.876 10 D CB 0.163 40.967 40.800 0.008 0.000 0.927 10 D HN 0.208 nan 8.370 nan 0.000 0.519 11 M N -0.203 119.403 119.600 0.010 0.000 2.103 11 M HA 0.068 4.548 4.480 0.000 0.000 0.291 11 M C 0.892 177.196 176.300 0.006 0.000 1.216 11 M CA 0.379 55.684 55.300 0.008 0.000 1.132 11 M CB 0.761 33.366 32.600 0.009 0.000 1.396 11 M HN -0.253 nan 8.290 nan 0.000 0.479 12 T N -0.428 114.129 114.554 0.005 0.000 2.943 12 T HA 0.302 4.652 4.350 0.000 0.000 0.284 12 T C -1.969 172.733 174.700 0.004 0.000 1.015 12 T CA -2.148 59.954 62.100 0.004 0.000 1.042 12 T CB 1.239 70.109 68.868 0.003 0.000 1.055 12 T HN 0.313 nan 8.240 nan 0.000 0.500 13 P HA -0.139 nan 4.420 nan 0.000 0.218 13 P C 0.986 178.288 177.300 0.003 0.000 1.152 13 P CA 1.478 64.580 63.100 0.003 0.000 0.857 13 P CB 0.054 31.755 31.700 0.003 0.000 0.787 14 A N -0.832 121.990 122.820 0.003 0.000 2.067 14 A HA -0.150 4.170 4.320 0.000 0.000 0.217 14 A C 2.009 179.594 177.584 0.003 0.000 1.156 14 A CA 1.237 53.275 52.037 0.003 0.000 0.683 14 A CB -0.784 18.217 19.000 0.002 0.000 0.808 14 A HN 0.215 nan 8.150 nan 0.000 0.455 15 E N -0.420 119.782 120.200 0.004 0.000 2.122 15 E HA -0.070 4.280 4.350 0.000 0.000 0.190 15 E C 2.207 178.810 176.600 0.005 0.000 0.977 15 E CA 0.467 56.870 56.400 0.004 0.000 0.820 15 E CB -0.081 29.622 29.700 0.005 0.000 0.770 15 E HN 0.524 nan 8.360 nan 0.000 0.462 16 R N 1.246 121.748 120.500 0.005 0.000 2.070 16 R HA -0.127 4.213 4.340 0.000 0.000 0.233 16 R C 2.202 178.504 176.300 0.003 0.000 1.137 16 R CA 1.414 57.517 56.100 0.005 0.000 0.945 16 R CB -0.171 30.132 30.300 0.004 0.000 0.845 16 R HN 0.194 nan 8.270 nan 0.000 0.430 17 E N 0.396 120.598 120.200 0.003 0.000 2.118 17 E HA -0.193 4.157 4.350 0.000 0.000 0.195 17 E C 2.012 178.613 176.600 0.002 0.000 0.992 17 E CA 1.144 57.545 56.400 0.002 0.000 0.804 17 E CB -0.092 29.609 29.700 0.002 0.000 0.741 17 E HN 0.382 nan 8.360 nan 0.000 0.458 18 A N 1.476 124.297 122.820 0.002 0.000 1.873 18 A HA -0.208 4.112 4.320 0.000 0.000 0.215 18 A C 2.103 179.688 177.584 0.002 0.000 1.186 18 A CA 1.543 53.581 52.037 0.002 0.000 0.616 18 A CB -0.352 18.649 19.000 0.003 0.000 0.823 18 A HN 0.108 nan 8.150 nan 0.000 0.442 19 E N -0.213 119.989 120.200 0.003 0.000 2.110 19 E HA -0.167 4.183 4.350 0.000 0.000 0.193 19 E C 1.735 178.336 176.600 0.002 0.000 0.988 19 E CA 1.140 57.542 56.400 0.003 0.000 0.804 19 E CB -0.438 29.265 29.700 0.005 0.000 0.745 19 E HN 0.379 nan 8.360 nan 0.000 0.458 20 L N 1.171 122.395 121.223 0.001 0.000 1.955 20 L HA -0.186 4.154 4.340 0.000 0.000 0.213 20 L C 1.667 178.537 176.870 -0.000 0.000 1.072 20 L CA 2.325 57.164 54.840 0.000 0.000 0.755 20 L CB -0.847 41.212 42.059 0.000 0.000 0.888 20 L HN 0.141 nan 8.230 nan 0.000 0.432 21 D N -0.592 119.808 120.400 0.000 0.000 2.311 21 D HA -0.187 4.453 4.640 0.000 0.000 0.212 21 D C 1.603 177.903 176.300 -0.000 0.000 0.972 21 D CA 1.097 55.097 54.000 -0.000 0.000 0.887 21 D CB -0.012 40.788 40.800 0.000 0.000 0.915 21 D HN 0.515 nan 8.370 nan 0.000 0.497 22 D N 0.289 120.689 120.400 0.000 0.000 2.110 22 D HA -0.019 4.621 4.640 0.000 0.000 0.202 22 D C 2.511 178.811 176.300 -0.001 0.000 0.975 22 D CA 0.211 54.211 54.000 0.000 0.000 0.839 22 D CB 0.048 40.848 40.800 0.001 0.000 0.996 22 D HN 0.190 nan 8.370 nan 0.000 0.464 23 L N 1.081 122.304 121.223 -0.001 0.000 1.990 23 L HA -0.221 4.119 4.340 0.000 0.000 0.213 23 L C 2.545 179.414 176.870 -0.003 0.000 1.072 23 L CA 1.340 56.179 54.840 -0.003 0.000 0.755 23 L CB -0.420 41.637 42.059 -0.004 0.000 0.889 23 L HN -0.007 nan 8.230 nan 0.000 0.432 24 K N -0.591 119.807 120.400 -0.002 0.000 2.059 24 K HA -0.221 4.099 4.320 0.000 0.000 0.212 24 K C 2.048 178.647 176.600 -0.002 0.000 1.050 24 K CA 2.167 58.452 56.287 -0.002 0.000 0.927 24 K CB -0.479 32.020 32.500 -0.002 0.000 0.714 24 K HN 0.350 nan 8.250 nan 0.000 0.447 25 T N 0.806 115.359 114.554 -0.002 0.000 2.777 25 T HA -0.163 4.187 4.350 0.000 0.000 0.266 25 T C 1.762 176.461 174.700 -0.002 0.000 1.040 25 T CA 1.272 63.371 62.100 -0.001 0.000 1.141 25 T CB -0.110 68.757 68.868 -0.001 0.000 0.868 25 T HN 0.361 nan 8.240 nan 0.000 0.444 26 E N 0.269 120.468 120.200 -0.002 0.000 2.085 26 E HA -0.149 4.201 4.350 0.000 0.000 0.194 26 E C 2.142 178.740 176.600 -0.003 0.000 0.994 26 E CA 0.871 57.270 56.400 -0.002 0.000 0.801 26 E CB -0.149 29.550 29.700 -0.002 0.000 0.743 26 E HN 0.237 nan 8.360 nan 0.000 0.453 27 L N 0.771 121.992 121.223 -0.003 0.000 2.017 27 L HA -0.156 4.184 4.340 0.000 0.000 0.208 27 L C 2.300 179.169 176.870 -0.003 0.000 1.073 27 L CA 1.395 56.233 54.840 -0.004 0.000 0.745 27 L CB -0.691 41.366 42.059 -0.004 0.000 0.894 27 L HN 0.243 nan 8.230 nan 0.000 0.432 28 L N 0.016 121.237 121.223 -0.002 0.000 2.012 28 L HA -0.228 4.112 4.340 0.000 0.000 0.210 28 L C 2.236 179.104 176.870 -0.002 0.000 1.073 28 L CA 1.828 56.667 54.840 -0.002 0.000 0.748 28 L CB -0.931 41.127 42.059 -0.002 0.000 0.891 28 L HN 0.400 nan 8.230 nan 0.000 0.431 29 N N -0.253 118.446 118.700 -0.002 0.000 2.309 29 N HA -0.096 4.644 4.740 0.000 0.000 0.182 29 N C 1.761 177.270 175.510 -0.002 0.000 1.018 29 N CA 1.218 54.267 53.050 -0.001 0.000 0.876 29 N CB -0.274 38.212 38.487 -0.001 0.000 0.972 29 N HN 0.522 nan 8.380 nan 0.000 0.434 30 A N 2.012 124.830 122.820 -0.002 0.000 1.845 30 A HA -0.108 4.212 4.320 0.000 0.000 0.215 30 A C 2.248 179.830 177.584 -0.002 0.000 1.195 30 A CA 1.127 53.163 52.037 -0.002 0.000 0.616 30 A CB -0.526 18.472 19.000 -0.003 0.000 0.832 30 A HN 0.204 nan 8.150 nan 0.000 0.443 31 R N -0.358 120.141 120.500 -0.002 0.000 2.117 31 R HA -0.145 4.195 4.340 0.000 0.000 0.243 31 R C 2.412 178.711 176.300 -0.002 0.000 1.143 31 R CA 1.273 57.372 56.100 -0.002 0.000 0.968 31 R CB -0.544 29.754 30.300 -0.002 0.000 0.863 31 R HN 0.538 nan 8.270 nan 0.000 0.444 32 A N 0.666 123.485 122.820 -0.002 0.000 1.877 32 A HA -0.126 4.194 4.320 0.000 0.000 0.216 32 A C 2.364 179.948 177.584 -0.001 0.000 1.186 32 A CA 1.510 53.546 52.037 -0.001 0.000 0.620 32 A CB -0.596 18.403 19.000 -0.001 0.000 0.822 32 A HN 0.132 nan 8.150 nan 0.000 0.443 33 V N 0.031 119.944 119.914 -0.001 0.000 2.490 33 V HA -0.299 3.821 4.120 0.000 0.000 0.250 33 V C 2.686 178.779 176.094 -0.001 0.000 1.061 33 V CA 2.313 64.612 62.300 -0.001 0.000 1.064 33 V CB -0.720 31.102 31.823 -0.001 0.000 0.670 33 V HN 0.770 nan 8.190 nan 0.000 0.461 34 Q N -0.233 119.566 119.800 -0.002 0.000 2.083 34 Q HA -0.122 4.218 4.340 0.000 0.000 0.198 34 Q C 2.263 178.263 176.000 -0.001 0.000 0.969 34 Q CA 1.466 57.268 55.803 -0.002 0.000 0.838 34 Q CB -0.237 28.500 28.738 -0.002 0.000 0.900 34 Q HN 0.619 nan 8.270 nan 0.000 0.436 35 A N 0.477 123.296 122.820 -0.001 0.000 2.024 35 A HA -0.041 4.279 4.320 0.000 0.000 0.220 35 A C 1.807 179.391 177.584 -0.001 0.000 1.164 35 A CA 1.471 53.507 52.037 -0.001 0.000 0.643 35 A CB -0.456 18.543 19.000 -0.001 0.000 0.806 35 A HN 0.439 nan 8.150 nan 0.000 0.451 36 A N -1.327 121.492 122.820 -0.001 0.000 2.577 36 A HA 0.469 4.789 4.320 0.000 0.000 0.280 36 A C 1.526 179.110 177.584 -0.001 0.000 1.331 36 A CA 0.757 52.794 52.037 -0.001 0.000 0.935 36 A CB -1.274 17.725 19.000 -0.001 0.000 1.082 36 A HN 1.743 nan 8.150 nan 0.000 0.525 37 G N -0.515 108.284 108.800 -0.001 0.000 2.244 37 G HA2 -0.153 3.807 3.960 0.000 0.000 0.274 37 G HA3 -0.153 3.807 3.960 0.000 0.000 0.274 37 G C 0.782 175.682 174.900 -0.001 0.000 1.002 37 G CA 0.438 45.538 45.100 -0.001 0.000 0.740 37 G HN 1.520 nan 8.290 nan 0.000 0.516 38 G N -0.788 108.012 108.800 -0.001 0.000 2.272 38 G HA2 0.550 4.510 3.960 0.000 0.000 0.247 38 G HA3 0.550 4.510 3.960 0.000 0.000 0.247 38 G C 1.040 175.939 174.900 -0.001 0.000 1.272 38 G CA 0.488 45.588 45.100 -0.001 0.000 0.921 38 G HN 1.348 nan 8.290 nan 0.000 0.495 39 A N 4.463 127.283 122.820 -0.001 0.000 2.147 39 A HA 0.249 4.569 4.320 0.000 0.000 0.211 39 A C 0.167 177.750 177.584 -0.001 0.000 1.160 39 A CA 0.308 52.345 52.037 -0.001 0.000 0.781 39 A CB -0.171 18.829 19.000 -0.001 0.000 0.842 39 A HN 0.570 nan 8.150 nan 0.000 0.475 40 P HA -0.025 nan 4.420 nan 0.000 0.288 40 P C -0.203 177.097 177.300 -0.001 0.000 1.448 40 P CA 0.227 63.327 63.100 -0.001 0.000 0.764 40 P CB -0.548 31.152 31.700 -0.001 0.000 1.472 41 E N 1.031 121.231 120.200 -0.001 0.000 2.416 41 E HA 0.167 4.517 4.350 0.000 0.000 0.254 41 E C 0.433 177.032 176.600 -0.002 0.000 1.241 41 E CA -0.047 56.352 56.400 -0.002 0.000 0.969 41 E CB 0.193 29.892 29.700 -0.002 0.000 0.999 41 E HN 0.101 nan 8.360 nan 0.000 0.481 42 N N 0.605 119.303 118.700 -0.002 0.000 2.725 42 N HA 0.090 4.830 4.740 0.000 0.000 0.225 42 N C -2.424 173.083 175.510 -0.004 0.000 1.465 42 N CA -0.508 52.540 53.050 -0.003 0.000 0.830 42 N CB 1.004 39.489 38.487 -0.003 0.000 1.460 42 N HN 0.184 nan 8.380 nan 0.000 0.538 43 P HA -0.234 nan 4.420 nan 0.000 0.227 43 P C 1.527 178.824 177.300 -0.006 0.000 1.154 43 P CA 1.742 64.839 63.100 -0.005 0.000 0.879 43 P CB 0.169 31.866 31.700 -0.004 0.000 0.779 44 G N -1.308 107.488 108.800 -0.006 0.000 2.448 44 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 44 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 44 G C 1.651 176.545 174.900 -0.011 0.000 1.127 44 G CA 0.534 45.629 45.100 -0.008 0.000 0.766 44 G HN 0.289 nan 8.290 nan 0.000 0.552 45 R N -0.611 119.884 120.500 -0.009 0.000 2.075 45 R HA 0.256 4.596 4.340 0.000 0.000 0.220 45 R C 2.446 178.740 176.300 -0.010 0.000 1.118 45 R CA 0.425 56.518 56.100 -0.011 0.000 0.986 45 R CB -0.405 29.890 30.300 -0.008 0.000 0.884 45 R HN 0.384 nan 8.270 nan 0.000 0.439 46 I N 1.802 122.367 120.570 -0.008 0.000 2.399 46 I HA -0.336 3.834 4.170 0.000 0.000 0.254 46 I C 2.315 178.427 176.117 -0.009 0.000 1.146 46 I CA 1.462 62.757 61.300 -0.007 0.000 1.412 46 I CB 0.012 38.009 38.000 -0.006 0.000 1.076 46 I HN 0.115 nan 8.210 nan 0.000 0.432 47 K N 0.403 120.797 120.400 -0.010 0.000 2.044 47 K HA -0.162 4.158 4.320 0.000 0.000 0.204 47 K C 1.974 178.565 176.600 -0.015 0.000 1.049 47 K CA 1.042 57.322 56.287 -0.011 0.000 0.945 47 K CB -0.031 32.463 32.500 -0.011 0.000 0.724 47 K HN 0.203 nan 8.250 nan 0.000 0.440 48 E N 1.366 121.556 120.200 -0.018 0.000 2.038 48 E HA -0.212 4.138 4.350 0.000 0.000 0.195 48 E C 2.162 178.749 176.600 -0.022 0.000 1.000 48 E CA 1.070 57.455 56.400 -0.025 0.000 0.803 48 E CB -0.433 29.250 29.700 -0.028 0.000 0.750 48 E HN 0.342 nan 8.360 nan 0.000 0.448 49 L N 0.573 121.786 121.223 -0.017 0.000 2.051 49 L HA -0.275 4.065 4.340 0.000 0.000 0.214 49 L C 2.697 179.560 176.870 -0.013 0.000 1.076 49 L CA 1.595 56.426 54.840 -0.014 0.000 0.758 49 L CB -0.308 41.745 42.059 -0.010 0.000 0.890 49 L HN 0.112 nan 8.230 nan 0.000 0.433 50 R N -0.295 120.197 120.500 -0.012 0.000 2.062 50 R HA -0.154 4.186 4.340 0.000 0.000 0.231 50 R C 2.338 178.631 176.300 -0.013 0.000 1.136 50 R CA 1.304 57.397 56.100 -0.011 0.000 0.948 50 R CB -0.311 29.984 30.300 -0.010 0.000 0.845 50 R HN 0.325 nan 8.270 nan 0.000 0.430 51 K N 0.618 121.008 120.400 -0.017 0.000 2.032 51 K HA -0.136 4.184 4.320 0.000 0.000 0.209 51 K C 2.275 178.862 176.600 -0.022 0.000 1.048 51 K CA 1.454 57.729 56.287 -0.020 0.000 0.927 51 K CB -0.274 32.211 32.500 -0.025 0.000 0.712 51 K HN 0.160 nan 8.250 nan 0.000 0.441 52 A N 1.845 124.650 122.820 -0.025 0.000 1.859 52 A HA -0.230 4.090 4.320 0.000 0.000 0.217 52 A C 2.154 179.729 177.584 -0.015 0.000 1.198 52 A CA 1.758 53.780 52.037 -0.024 0.000 0.629 52 A CB -0.865 18.121 19.000 -0.024 0.000 0.830 52 A HN 0.235 nan 8.150 nan 0.000 0.446 53 I N -0.314 120.249 120.570 -0.012 0.000 2.151 53 I HA -0.370 3.800 4.170 0.000 0.000 0.243 53 I C 3.001 179.113 176.117 -0.007 0.000 1.080 53 I CA 1.272 62.567 61.300 -0.008 0.000 1.339 53 I CB -0.533 37.463 38.000 -0.007 0.000 1.039 53 I HN 0.418 nan 8.210 nan 0.000 0.409 54 A N 1.000 123.814 122.820 -0.009 0.000 1.851 54 A HA -0.245 4.075 4.320 0.000 0.000 0.216 54 A C 2.408 179.988 177.584 -0.006 0.000 1.195 54 A CA 1.826 53.858 52.037 -0.007 0.000 0.622 54 A CB -0.720 18.274 19.000 -0.009 0.000 0.831 54 A HN 0.322 nan 8.150 nan 0.000 0.444 55 R N -0.526 119.969 120.500 -0.009 0.000 2.094 55 R HA -0.165 4.175 4.340 0.000 0.000 0.239 55 R C 2.105 178.404 176.300 -0.003 0.000 1.137 55 R CA 1.841 57.937 56.100 -0.007 0.000 0.943 55 R CB -0.712 29.581 30.300 -0.011 0.000 0.850 55 R HN 0.615 nan 8.270 nan 0.000 0.433 56 I N 1.092 121.660 120.570 -0.003 0.000 2.091 56 I HA -0.342 3.828 4.170 0.000 0.000 0.239 56 I C 2.333 178.450 176.117 0.000 0.000 1.061 56 I CA 1.631 62.931 61.300 0.000 0.000 1.317 56 I CB -0.407 37.593 38.000 -0.000 0.000 1.031 56 I HN 0.194 nan 8.210 nan 0.000 0.401 57 K N 0.234 120.633 120.400 -0.001 0.000 2.074 57 K HA -0.178 4.142 4.320 0.000 0.000 0.209 57 K C 2.098 178.698 176.600 -0.000 0.000 1.048 57 K CA 2.077 58.364 56.287 -0.001 0.000 0.926 57 K CB -0.399 32.100 32.500 -0.002 0.000 0.713 57 K HN 0.368 nan 8.250 nan 0.000 0.444 58 T N 1.855 116.408 114.554 -0.000 0.000 2.684 58 T HA -0.123 4.227 4.350 0.000 0.000 0.267 58 T C 1.837 176.538 174.700 0.002 0.000 1.036 58 T CA 1.132 63.232 62.100 0.000 0.000 1.148 58 T CB -0.112 68.756 68.868 -0.000 0.000 0.863 58 T HN 0.066 nan 8.240 nan 0.000 0.436 59 I N 1.819 122.391 120.570 0.003 0.000 2.226 59 I HA -0.157 4.013 4.170 0.000 0.000 0.245 59 I C 2.557 178.676 176.117 0.004 0.000 1.100 59 I CA 1.392 62.695 61.300 0.004 0.000 1.374 59 I CB -1.437 36.567 38.000 0.006 0.000 1.057 59 I HN 0.424 nan 8.210 nan 0.000 0.413 60 Q N 0.580 120.381 119.800 0.003 0.000 2.096 60 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 60 Q C 2.343 178.344 176.000 0.002 0.000 0.982 60 Q CA 1.732 57.536 55.803 0.002 0.000 0.850 60 Q CB -0.549 28.190 28.738 0.002 0.000 0.901 60 Q HN 0.622 nan 8.270 nan 0.000 0.422 61 G N 1.421 110.222 108.800 0.002 0.000 2.421 61 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 61 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 61 G C 1.147 176.048 174.900 0.002 0.000 1.171 61 G CA 0.781 45.882 45.100 0.001 0.000 0.775 61 G HN 0.350 nan 8.290 nan 0.000 0.543 62 E N 0.537 120.738 120.200 0.002 0.000 2.051 62 E HA -0.108 4.242 4.350 0.000 0.000 0.192 62 E C 2.294 178.896 176.600 0.003 0.000 0.991 62 E CA 1.020 57.422 56.400 0.003 0.000 0.799 62 E CB -0.081 29.621 29.700 0.004 0.000 0.748 62 E HN 0.337 nan 8.360 nan 0.000 0.449 63 E N -0.280 119.922 120.200 0.003 0.000 2.418 63 E HA -0.033 4.317 4.350 0.000 0.000 0.197 63 E C 1.214 177.815 176.600 0.003 0.000 1.026 63 E CA 0.788 57.189 56.400 0.003 0.000 0.862 63 E CB 0.258 29.960 29.700 0.004 0.000 0.799 63 E HN 0.425 nan 8.360 nan 0.000 0.518 64 G N 1.777 110.578 108.800 0.002 0.000 2.142 64 G HA2 -0.230 3.730 3.960 0.000 0.000 0.225 64 G HA3 -0.230 3.730 3.960 0.000 0.000 0.225 64 G C -0.449 174.452 174.900 0.002 0.000 1.015 64 G CA 0.274 45.375 45.100 0.002 0.000 0.716 64 G HN 0.342 nan 8.290 nan 0.000 0.508 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000