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 1q81_1_W 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 0.000 174.546 174.700 -0.256 0.000 1.109 1 T CA 0.000 61.962 62.100 -0.229 0.000 1.349 1 T CB 0.000 68.814 68.868 -0.091 0.000 0.612 2 V N 2.226 122.084 119.914 -0.094 0.000 3.026 2 V HA 0.253 4.373 4.120 0.000 0.000 0.265 2 V C 0.940 177.036 176.094 0.004 0.000 1.121 2 V CA 1.370 63.665 62.300 -0.009 0.000 1.142 2 V CB -0.679 31.146 31.823 0.003 0.000 0.730 2 V HN 0.514 nan 8.190 nan 0.000 0.503 3 L N 0.491 121.659 121.223 -0.093 0.000 2.427 3 L HA 0.564 4.904 4.340 0.000 0.000 0.264 3 L C -0.483 176.320 176.870 -0.111 0.000 0.989 3 L CA -0.669 54.151 54.840 -0.033 0.000 0.865 3 L CB 0.896 42.942 42.059 -0.021 0.000 1.209 3 L HN 0.197 nan 8.230 nan 0.000 0.430 4 H N 2.093 121.163 119.070 -0.000 0.000 2.547 4 H HA 0.321 4.877 4.556 -0.000 0.000 0.362 4 H C 1.258 176.586 175.328 -0.000 0.000 1.181 4 H CA -0.200 55.848 56.048 -0.000 0.000 1.376 4 H CB 1.195 30.957 29.762 -0.000 0.000 1.488 4 H HN 0.361 nan 8.280 nan 0.000 0.583 5 V N 1.157 121.144 119.914 0.122 0.000 2.392 5 V HA -0.284 3.836 4.120 0.000 0.000 0.249 5 V C 2.007 178.137 176.094 0.060 0.000 1.059 5 V CA 1.859 64.198 62.300 0.065 0.000 1.051 5 V CB -0.532 31.321 31.823 0.048 0.000 0.658 5 V HN 0.735 nan 8.190 nan 0.000 0.455 6 Q N -0.041 119.801 119.800 0.071 0.000 1.993 6 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 6 Q C 2.293 178.315 176.000 0.036 0.000 0.984 6 Q CA 2.016 57.843 55.803 0.039 0.000 0.837 6 Q CB -0.343 28.407 28.738 0.020 0.000 0.902 6 Q HN 0.721 nan 8.270 nan 0.000 0.423 7 E N 0.702 120.932 120.200 0.050 0.000 2.114 7 E HA -0.235 4.115 4.350 0.000 0.000 0.199 7 E C 1.995 178.616 176.600 0.035 0.000 1.008 7 E CA 1.314 57.739 56.400 0.043 0.000 0.810 7 E CB -0.395 29.346 29.700 0.069 0.000 0.739 7 E HN 0.412 nan 8.360 nan 0.000 0.456 8 I N 0.493 121.086 120.570 0.038 0.000 2.315 8 I HA -0.220 3.950 4.170 0.000 0.000 0.248 8 I C 2.357 178.485 176.117 0.018 0.000 1.117 8 I CA 1.080 62.395 61.300 0.025 0.000 1.404 8 I CB -0.149 37.864 38.000 0.022 0.000 1.071 8 I HN -0.023 nan 8.210 nan 0.000 0.419 9 R N 0.316 120.827 120.500 0.019 0.000 2.299 9 R HA -0.038 4.302 4.340 0.000 0.000 0.197 9 R C 0.851 177.158 176.300 0.011 0.000 0.971 9 R CA 0.478 56.586 56.100 0.013 0.000 1.030 9 R CB 0.018 30.326 30.300 0.013 0.000 0.932 9 R HN 0.259 nan 8.270 nan 0.000 0.477 10 D N -0.114 120.294 120.400 0.012 0.000 2.339 10 D HA 0.048 4.688 4.640 0.000 0.000 0.217 10 D C 0.437 176.742 176.300 0.008 0.000 1.050 10 D CA 0.545 54.551 54.000 0.009 0.000 0.856 10 D CB 0.326 41.131 40.800 0.008 0.000 0.922 10 D HN 0.168 nan 8.370 nan 0.000 0.518 11 M N -0.347 119.259 119.600 0.009 0.000 2.267 11 M HA 0.150 4.630 4.480 0.000 0.000 0.303 11 M C 0.681 176.985 176.300 0.006 0.000 1.164 11 M CA -0.049 55.256 55.300 0.008 0.000 1.060 11 M CB 1.558 34.163 32.600 0.009 0.000 1.455 11 M HN -0.270 nan 8.290 nan 0.000 0.483 12 T N 0.265 114.822 114.554 0.005 0.000 2.907 12 T HA 0.294 4.644 4.350 0.000 0.000 0.284 12 T C -1.946 172.757 174.700 0.004 0.000 1.004 12 T CA -2.075 60.027 62.100 0.004 0.000 1.063 12 T CB 1.175 70.045 68.868 0.003 0.000 0.992 12 T HN 0.330 nan 8.240 nan 0.000 0.483 13 P HA -0.203 nan 4.420 nan 0.000 0.219 13 P C 1.078 178.379 177.300 0.003 0.000 1.153 13 P CA 1.676 64.778 63.100 0.003 0.000 0.865 13 P CB 0.067 31.769 31.700 0.002 0.000 0.788 14 A N -0.647 122.175 122.820 0.003 0.000 1.929 14 A HA -0.193 4.127 4.320 0.000 0.000 0.216 14 A C 2.119 179.704 177.584 0.003 0.000 1.176 14 A CA 1.433 53.472 52.037 0.003 0.000 0.628 14 A CB -0.944 18.057 19.000 0.002 0.000 0.816 14 A HN 0.201 nan 8.150 nan 0.000 0.444 15 E N -0.280 119.922 120.200 0.004 0.000 2.106 15 E HA -0.181 4.169 4.350 0.000 0.000 0.192 15 E C 2.283 178.886 176.600 0.005 0.000 0.984 15 E CA 1.038 57.441 56.400 0.004 0.000 0.806 15 E CB -0.167 29.536 29.700 0.005 0.000 0.750 15 E HN 0.538 nan 8.360 nan 0.000 0.458 16 R N 1.020 121.522 120.500 0.005 0.000 2.073 16 R HA -0.139 4.201 4.340 0.000 0.000 0.234 16 R C 2.243 178.545 176.300 0.003 0.000 1.134 16 R CA 1.439 57.541 56.100 0.004 0.000 0.952 16 R CB -0.150 30.153 30.300 0.004 0.000 0.850 16 R HN 0.214 nan 8.270 nan 0.000 0.433 17 E N 0.222 120.424 120.200 0.003 0.000 2.150 17 E HA -0.158 4.192 4.350 0.000 0.000 0.193 17 E C 1.992 178.593 176.600 0.002 0.000 0.985 17 E CA 1.004 57.405 56.400 0.002 0.000 0.814 17 E CB -0.047 29.654 29.700 0.002 0.000 0.752 17 E HN 0.377 nan 8.360 nan 0.000 0.466 18 A N 1.541 124.362 122.820 0.002 0.000 1.873 18 A HA -0.212 4.108 4.320 0.000 0.000 0.215 18 A C 2.102 179.688 177.584 0.002 0.000 1.186 18 A CA 1.576 53.615 52.037 0.002 0.000 0.616 18 A CB -0.351 18.650 19.000 0.003 0.000 0.823 18 A HN 0.114 nan 8.150 nan 0.000 0.442 19 E N -0.203 119.999 120.200 0.003 0.000 2.110 19 E HA -0.167 4.183 4.350 0.000 0.000 0.193 19 E C 1.738 178.339 176.600 0.001 0.000 0.988 19 E CA 1.196 57.598 56.400 0.003 0.000 0.804 19 E CB -0.431 29.272 29.700 0.005 0.000 0.745 19 E HN 0.387 nan 8.360 nan 0.000 0.458 20 L N 1.096 122.319 121.223 0.001 0.000 1.955 20 L HA -0.175 4.165 4.340 0.000 0.000 0.213 20 L C 1.698 178.568 176.870 -0.001 0.000 1.072 20 L CA 2.313 57.153 54.840 -0.000 0.000 0.755 20 L CB -0.864 41.195 42.059 -0.000 0.000 0.888 20 L HN 0.129 nan 8.230 nan 0.000 0.432 21 D N -0.441 119.959 120.400 0.000 0.000 2.228 21 D HA -0.208 4.433 4.640 0.000 0.000 0.203 21 D C 1.710 178.009 176.300 -0.000 0.000 0.988 21 D CA 1.346 55.346 54.000 -0.000 0.000 0.864 21 D CB -0.060 40.740 40.800 0.000 0.000 0.928 21 D HN 0.515 nan 8.370 nan 0.000 0.469 22 D N 0.320 120.720 120.400 0.000 0.000 2.084 22 D HA -0.054 4.586 4.640 0.000 0.000 0.196 22 D C 2.489 178.789 176.300 -0.001 0.000 0.985 22 D CA 0.356 54.356 54.000 0.000 0.000 0.826 22 D CB -0.045 40.755 40.800 0.001 0.000 0.978 22 D HN 0.220 nan 8.370 nan 0.000 0.456 23 L N 0.877 122.099 121.223 -0.001 0.000 2.017 23 L HA -0.174 4.166 4.340 0.000 0.000 0.208 23 L C 2.531 179.399 176.870 -0.003 0.000 1.073 23 L CA 1.140 55.978 54.840 -0.003 0.000 0.745 23 L CB -0.301 41.755 42.059 -0.004 0.000 0.894 23 L HN -0.038 nan 8.230 nan 0.000 0.432 24 K N -0.589 119.809 120.400 -0.003 0.000 2.074 24 K HA -0.174 4.146 4.320 0.000 0.000 0.209 24 K C 2.071 178.670 176.600 -0.002 0.000 1.048 24 K CA 1.946 58.232 56.287 -0.002 0.000 0.926 24 K CB -0.284 32.215 32.500 -0.002 0.000 0.713 24 K HN 0.304 nan 8.250 nan 0.000 0.444 25 T N 0.686 115.239 114.554 -0.002 0.000 2.857 25 T HA -0.130 4.220 4.350 0.000 0.000 0.266 25 T C 1.706 176.405 174.700 -0.001 0.000 1.048 25 T CA 1.057 63.156 62.100 -0.001 0.000 1.139 25 T CB -0.027 68.840 68.868 -0.001 0.000 0.874 25 T HN 0.343 nan 8.240 nan 0.000 0.455 26 E N 0.474 120.673 120.200 -0.002 0.000 2.031 26 E HA -0.144 4.206 4.350 0.000 0.000 0.193 26 E C 2.167 178.765 176.600 -0.003 0.000 0.994 26 E CA 0.941 57.340 56.400 -0.002 0.000 0.800 26 E CB -0.182 29.516 29.700 -0.002 0.000 0.752 26 E HN 0.242 nan 8.360 nan 0.000 0.447 27 L N 0.862 122.083 121.223 -0.003 0.000 2.013 27 L HA -0.194 4.146 4.340 0.000 0.000 0.212 27 L C 2.341 179.209 176.870 -0.003 0.000 1.073 27 L CA 1.499 56.337 54.840 -0.004 0.000 0.753 27 L CB -0.634 41.423 42.059 -0.004 0.000 0.890 27 L HN 0.263 nan 8.230 nan 0.000 0.432 28 L N -0.065 121.156 121.223 -0.002 0.000 2.046 28 L HA -0.214 4.126 4.340 0.000 0.000 0.208 28 L C 2.168 179.037 176.870 -0.002 0.000 1.077 28 L CA 1.760 56.598 54.840 -0.002 0.000 0.747 28 L CB -0.864 41.194 42.059 -0.002 0.000 0.896 28 L HN 0.414 nan 8.230 nan 0.000 0.432 29 N N -0.494 118.205 118.700 -0.002 0.000 2.459 29 N HA -0.038 4.702 4.740 0.000 0.000 0.181 29 N C 1.707 177.216 175.510 -0.002 0.000 1.046 29 N CA 1.047 54.097 53.050 -0.001 0.000 0.904 29 N CB -0.091 38.395 38.487 -0.001 0.000 0.964 29 N HN 0.497 nan 8.380 nan 0.000 0.444 30 A N 1.472 124.291 122.820 -0.002 0.000 1.897 30 A HA -0.018 4.302 4.320 0.000 0.000 0.215 30 A C 2.213 179.796 177.584 -0.002 0.000 1.181 30 A CA 0.779 52.814 52.037 -0.002 0.000 0.620 30 A CB -0.254 18.744 19.000 -0.003 0.000 0.821 30 A HN 0.154 nan 8.150 nan 0.000 0.443 31 R N -0.368 120.130 120.500 -0.002 0.000 2.189 31 R HA 0.041 4.381 4.340 0.000 0.000 0.223 31 R C 2.255 178.554 176.300 -0.002 0.000 1.092 31 R CA 0.902 57.001 56.100 -0.002 0.000 0.989 31 R CB -0.302 29.996 30.300 -0.002 0.000 0.876 31 R HN 0.513 nan 8.270 nan 0.000 0.457 32 A N 0.494 123.313 122.820 -0.002 0.000 1.898 32 A HA -0.049 4.271 4.320 0.000 0.000 0.214 32 A C 2.241 179.824 177.584 -0.001 0.000 1.183 32 A CA 0.879 52.916 52.037 -0.001 0.000 0.622 32 A CB -0.295 18.704 19.000 -0.001 0.000 0.824 32 A HN 0.089 nan 8.150 nan 0.000 0.444 33 V N 0.206 120.119 119.914 -0.001 0.000 2.407 33 V HA -0.289 3.831 4.120 0.000 0.000 0.248 33 V C 2.681 178.774 176.094 -0.001 0.000 1.055 33 V CA 2.270 64.569 62.300 -0.001 0.000 1.049 33 V CB -0.718 31.104 31.823 -0.001 0.000 0.662 33 V HN 0.778 nan 8.190 nan 0.000 0.455 34 Q N -0.023 119.777 119.800 -0.002 0.000 2.123 34 Q HA -0.106 4.234 4.340 0.000 0.000 0.199 34 Q C 2.167 178.166 176.000 -0.001 0.000 0.966 34 Q CA 1.470 57.272 55.803 -0.002 0.000 0.845 34 Q CB -0.231 28.506 28.738 -0.002 0.000 0.907 34 Q HN 0.614 nan 8.270 nan 0.000 0.439 35 A N 0.211 123.030 122.820 -0.001 0.000 2.121 35 A HA 0.070 4.390 4.320 0.000 0.000 0.218 35 A C 1.728 179.312 177.584 -0.001 0.000 1.154 35 A CA 1.210 53.246 52.037 -0.001 0.000 0.679 35 A CB -0.311 18.688 19.000 -0.001 0.000 0.795 35 A HN 0.428 nan 8.150 nan 0.000 0.458 36 A N -1.368 121.452 122.820 -0.001 0.000 2.577 36 A HA 0.473 4.793 4.320 0.000 0.000 0.280 36 A C 1.518 179.101 177.584 -0.001 0.000 1.331 36 A CA 0.717 52.753 52.037 -0.001 0.000 0.935 36 A CB -1.150 17.850 19.000 -0.001 0.000 1.082 36 A HN 1.671 nan 8.150 nan 0.000 0.525 37 G N -0.499 108.301 108.800 -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 0.773 175.673 174.900 -0.001 0.000 1.002 37 G CA 0.421 45.520 45.100 -0.001 0.000 0.740 37 G HN 1.517 nan 8.290 nan 0.000 0.516 38 G N -0.680 108.119 108.800 -0.001 0.000 2.299 38 G HA2 0.562 4.522 3.960 0.000 0.000 0.256 38 G HA3 0.562 4.522 3.960 0.000 0.000 0.256 38 G C 1.065 175.964 174.900 -0.001 0.000 1.259 38 G CA 0.527 45.627 45.100 -0.001 0.000 0.943 38 G HN 1.314 nan 8.290 nan 0.000 0.479 39 A N 4.946 127.765 122.820 -0.001 0.000 2.081 39 A HA 0.200 4.520 4.320 0.000 0.000 0.214 39 A C 0.247 177.830 177.584 -0.001 0.000 1.158 39 A CA 0.435 52.471 52.037 -0.001 0.000 0.724 39 A CB -0.356 18.644 19.000 -0.001 0.000 0.826 39 A HN 0.565 nan 8.150 nan 0.000 0.463 40 P HA -0.060 nan 4.420 nan 0.000 0.296 40 P C -0.216 177.084 177.300 -0.001 0.000 1.447 40 P CA 0.304 63.404 63.100 -0.001 0.000 0.750 40 P CB -0.651 31.049 31.700 -0.001 0.000 1.451 41 E N 1.069 121.268 120.200 -0.001 0.000 2.416 41 E HA 0.183 4.533 4.350 0.000 0.000 0.254 41 E C 0.458 177.057 176.600 -0.002 0.000 1.241 41 E CA -0.093 56.306 56.400 -0.002 0.000 0.969 41 E CB 0.234 29.933 29.700 -0.002 0.000 0.999 41 E HN 0.128 nan 8.360 nan 0.000 0.481 42 N N 0.888 119.586 118.700 -0.002 0.000 2.725 42 N HA 0.083 4.823 4.740 0.000 0.000 0.225 42 N C -2.433 173.075 175.510 -0.004 0.000 1.465 42 N CA -0.492 52.557 53.050 -0.003 0.000 0.830 42 N CB 1.005 39.491 38.487 -0.002 0.000 1.460 42 N HN 0.190 nan 8.380 nan 0.000 0.538 43 P HA -0.228 nan 4.420 nan 0.000 0.224 43 P C 1.523 178.820 177.300 -0.006 0.000 1.154 43 P CA 1.666 64.763 63.100 -0.004 0.000 0.868 43 P CB 0.164 31.861 31.700 -0.004 0.000 0.782 44 G N -1.420 107.376 108.800 -0.006 0.000 2.471 44 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 44 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 44 G C 1.640 176.534 174.900 -0.010 0.000 1.125 44 G CA 0.396 45.491 45.100 -0.008 0.000 0.775 44 G HN 0.280 nan 8.290 nan 0.000 0.548 45 R N -0.486 120.008 120.500 -0.009 0.000 2.064 45 R HA 0.232 4.572 4.340 0.000 0.000 0.221 45 R C 2.430 178.723 176.300 -0.010 0.000 1.136 45 R CA 0.552 56.645 56.100 -0.010 0.000 0.980 45 R CB -0.477 29.818 30.300 -0.008 0.000 0.876 45 R HN 0.378 nan 8.270 nan 0.000 0.437 46 I N 1.772 122.338 120.570 -0.008 0.000 2.502 46 I HA -0.318 3.852 4.170 0.000 0.000 0.258 46 I C 2.213 178.325 176.117 -0.009 0.000 1.172 46 I CA 1.464 62.760 61.300 -0.007 0.000 1.430 46 I CB 0.016 38.013 38.000 -0.006 0.000 1.086 46 I HN 0.123 nan 8.210 nan 0.000 0.440 47 K N 0.201 120.595 120.400 -0.010 0.000 2.166 47 K HA -0.101 4.219 4.320 0.000 0.000 0.201 47 K C 1.825 178.416 176.600 -0.015 0.000 1.052 47 K CA 0.565 56.846 56.287 -0.011 0.000 0.969 47 K CB 0.081 32.574 32.500 -0.011 0.000 0.761 47 K HN 0.206 nan 8.250 nan 0.000 0.459 48 E N 1.264 121.454 120.200 -0.017 0.000 2.150 48 E HA -0.121 4.229 4.350 0.000 0.000 0.193 48 E C 2.023 178.610 176.600 -0.022 0.000 0.985 48 E CA 0.693 57.078 56.400 -0.024 0.000 0.814 48 E CB -0.071 29.612 29.700 -0.027 0.000 0.752 48 E HN 0.353 nan 8.360 nan 0.000 0.466 49 L N 0.362 121.575 121.223 -0.016 0.000 2.131 49 L HA -0.165 4.175 4.340 0.000 0.000 0.210 49 L C 2.532 179.395 176.870 -0.013 0.000 1.092 49 L CA 1.097 55.928 54.840 -0.014 0.000 0.759 49 L CB -0.165 41.888 42.059 -0.010 0.000 0.903 49 L HN 0.052 nan 8.230 nan 0.000 0.435 50 R N -0.238 120.254 120.500 -0.012 0.000 2.062 50 R HA -0.095 4.245 4.340 0.000 0.000 0.226 50 R C 2.279 178.571 176.300 -0.013 0.000 1.125 50 R CA 0.932 57.026 56.100 -0.011 0.000 0.966 50 R CB -0.166 30.128 30.300 -0.010 0.000 0.861 50 R HN 0.284 nan 8.270 nan 0.000 0.433 51 K N 0.686 121.076 120.400 -0.017 0.000 2.057 51 K HA -0.052 4.268 4.320 0.000 0.000 0.206 51 K C 2.229 178.815 176.600 -0.022 0.000 1.050 51 K CA 1.235 57.511 56.287 -0.020 0.000 0.935 51 K CB -0.151 32.334 32.500 -0.025 0.000 0.715 51 K HN 0.120 nan 8.250 nan 0.000 0.439 52 A N 1.979 124.784 122.820 -0.025 0.000 1.841 52 A HA -0.208 4.112 4.320 0.000 0.000 0.216 52 A C 2.145 179.720 177.584 -0.016 0.000 1.199 52 A CA 1.576 53.598 52.037 -0.025 0.000 0.621 52 A CB -0.846 18.140 19.000 -0.025 0.000 0.835 52 A HN 0.194 nan 8.150 nan 0.000 0.445 53 I N -0.164 120.399 120.570 -0.012 0.000 2.145 53 I HA -0.391 3.779 4.170 0.000 0.000 0.244 53 I C 2.955 179.067 176.117 -0.007 0.000 1.075 53 I CA 1.421 62.716 61.300 -0.008 0.000 1.332 53 I CB -0.450 37.546 38.000 -0.007 0.000 1.033 53 I HN 0.410 nan 8.210 nan 0.000 0.410 54 A N 0.654 123.469 122.820 -0.009 0.000 1.933 54 A HA -0.202 4.118 4.320 0.000 0.000 0.218 54 A C 2.394 179.974 177.584 -0.007 0.000 1.175 54 A CA 1.472 53.504 52.037 -0.007 0.000 0.628 54 A CB -0.535 18.460 19.000 -0.008 0.000 0.814 54 A HN 0.348 nan 8.150 nan 0.000 0.444 55 R N -0.490 120.004 120.500 -0.009 0.000 2.073 55 R HA -0.061 4.279 4.340 0.000 0.000 0.234 55 R C 2.047 178.345 176.300 -0.003 0.000 1.134 55 R CA 1.640 57.736 56.100 -0.007 0.000 0.952 55 R CB -0.569 29.724 30.300 -0.012 0.000 0.850 55 R HN 0.558 nan 8.270 nan 0.000 0.433 56 I N 1.214 121.782 120.570 -0.003 0.000 2.163 56 I HA -0.328 3.842 4.170 0.000 0.000 0.243 56 I C 2.237 178.354 176.117 -0.000 0.000 1.085 56 I CA 1.585 62.885 61.300 -0.001 0.000 1.347 56 I CB -0.298 37.702 38.000 -0.001 0.000 1.044 56 I HN 0.191 nan 8.210 nan 0.000 0.408 57 K N 0.225 120.624 120.400 -0.001 0.000 2.057 57 K HA -0.130 4.190 4.320 0.000 0.000 0.207 57 K C 2.089 178.688 176.600 -0.000 0.000 1.049 57 K CA 1.931 58.217 56.287 -0.001 0.000 0.931 57 K CB -0.366 32.133 32.500 -0.002 0.000 0.714 57 K HN 0.314 nan 8.250 nan 0.000 0.440 58 T N 1.960 116.513 114.554 -0.001 0.000 2.720 58 T HA -0.118 4.232 4.350 0.000 0.000 0.268 58 T C 1.828 176.529 174.700 0.002 0.000 1.037 58 T CA 1.065 63.165 62.100 0.000 0.000 1.144 58 T CB -0.095 68.773 68.868 -0.000 0.000 0.864 58 T HN 0.070 nan 8.240 nan 0.000 0.444 59 I N 1.563 122.135 120.570 0.002 0.000 2.286 59 I HA -0.100 4.070 4.170 0.000 0.000 0.245 59 I C 2.575 178.694 176.117 0.003 0.000 1.104 59 I CA 1.210 62.513 61.300 0.004 0.000 1.397 59 I CB -1.371 36.633 38.000 0.006 0.000 1.072 59 I HN 0.380 nan 8.210 nan 0.000 0.417 60 Q N 0.709 120.510 119.800 0.003 0.000 2.112 60 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 60 Q C 2.310 178.311 176.000 0.002 0.000 0.987 60 Q CA 1.835 57.640 55.803 0.002 0.000 0.858 60 Q CB -0.487 28.252 28.738 0.002 0.000 0.905 60 Q HN 0.626 nan 8.270 nan 0.000 0.420 61 G N 1.093 109.894 108.800 0.002 0.000 2.414 61 G HA2 -0.252 3.708 3.960 0.000 0.000 0.215 61 G HA3 -0.252 3.708 3.960 0.000 0.000 0.215 61 G C 1.104 176.005 174.900 0.002 0.000 1.188 61 G CA 0.681 45.782 45.100 0.001 0.000 0.783 61 G HN 0.322 nan 8.290 nan 0.000 0.537 62 E N 0.530 120.732 120.200 0.002 0.000 2.070 62 E HA -0.148 4.202 4.350 0.000 0.000 0.197 62 E C 2.383 178.984 176.600 0.003 0.000 1.004 62 E CA 1.186 57.588 56.400 0.003 0.000 0.805 62 E CB -0.074 29.628 29.700 0.003 0.000 0.744 62 E HN 0.358 nan 8.360 nan 0.000 0.451 63 E N -0.715 119.487 120.200 0.003 0.000 2.347 63 E HA -0.065 4.285 4.350 0.000 0.000 0.196 63 E C 1.383 177.984 176.600 0.002 0.000 1.008 63 E CA 0.883 57.285 56.400 0.003 0.000 0.852 63 E CB 0.330 30.032 29.700 0.004 0.000 0.783 63 E HN 0.457 nan 8.360 nan 0.000 0.505 64 G N 1.465 110.266 108.800 0.002 0.000 2.144 64 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 64 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 64 G C -0.336 174.565 174.900 0.002 0.000 0.988 64 G CA 0.113 45.214 45.100 0.002 0.000 0.659 64 G HN 0.339 nan 8.290 nan 0.000 0.522 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