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 2bcj_1_G DATA FIRST_RESID 4 DATA SEQUENCE NNTASIAQAR KLVEQLKMEA NIDRIKVSKA AADLMAYCEA HAKEDPLLTP DATA SEQUENCE VPASENPFRE KKFF 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.509 175.510 -0.001 0.000 1.280 4 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 4 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 5 N N -0.055 118.644 118.700 -0.001 0.000 2.402 5 N HA 0.002 4.742 4.740 -0.000 0.000 0.174 5 N C 1.465 176.974 175.510 -0.001 0.000 1.027 5 N CA 1.111 54.160 53.050 -0.001 0.000 0.891 5 N CB 0.112 38.599 38.487 -0.001 0.000 1.016 5 N HN 0.168 nan 8.380 nan 0.000 0.439 6 T N 0.897 115.451 114.554 -0.001 0.000 2.881 6 T HA -0.006 4.344 4.350 -0.000 0.000 0.270 6 T C 1.936 176.635 174.700 -0.001 0.000 1.068 6 T CA 1.202 63.301 62.100 -0.001 0.000 1.131 6 T CB -0.049 68.819 68.868 -0.001 0.000 0.871 6 T HN 0.279 nan 8.240 nan 0.000 0.479 7 A N 1.496 124.315 122.820 -0.001 0.000 1.878 7 A HA 0.043 4.363 4.320 -0.000 0.000 0.213 7 A C 2.583 180.166 177.584 -0.002 0.000 1.192 7 A CA 1.335 53.371 52.037 -0.002 0.000 0.619 7 A CB -0.719 18.280 19.000 -0.002 0.000 0.837 7 A HN 0.426 nan 8.150 nan 0.000 0.446 8 S N 0.221 115.920 115.700 -0.002 0.000 2.383 8 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 8 S C 1.774 176.373 174.600 -0.002 0.000 1.030 8 S CA 1.615 59.814 58.200 -0.002 0.000 1.002 8 S CB -0.483 62.716 63.200 -0.002 0.000 0.829 8 S HN 0.511 nan 8.310 nan 0.000 0.467 9 I N 1.566 122.135 120.570 -0.002 0.000 2.333 9 I HA -0.103 4.067 4.170 -0.000 0.000 0.246 9 I C 2.701 178.817 176.117 -0.002 0.000 1.106 9 I CA 0.939 62.238 61.300 -0.002 0.000 1.411 9 I CB -0.462 37.537 38.000 -0.001 0.000 1.082 9 I HN 0.265 nan 8.210 nan 0.000 0.420 10 A N -0.050 122.769 122.820 -0.002 0.000 1.972 10 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 10 A C 2.310 179.892 177.584 -0.002 0.000 1.169 10 A CA 1.745 53.781 52.037 -0.002 0.000 0.635 10 A CB -0.602 18.397 19.000 -0.002 0.000 0.810 10 A HN 0.520 nan 8.150 nan 0.000 0.446 11 Q N -0.697 119.102 119.800 -0.002 0.000 2.033 11 Q HA -0.040 4.300 4.340 -0.000 0.000 0.196 11 Q C 2.222 178.221 176.000 -0.002 0.000 0.970 11 Q CA 1.230 57.032 55.803 -0.002 0.000 0.828 11 Q CB -0.291 28.445 28.738 -0.002 0.000 0.895 11 Q HN 0.572 nan 8.270 nan 0.000 0.440 12 A N 0.734 123.553 122.820 -0.002 0.000 2.019 12 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 12 A C 2.011 179.593 177.584 -0.002 0.000 1.164 12 A CA 1.274 53.310 52.037 -0.002 0.000 0.644 12 A CB -0.351 18.648 19.000 -0.002 0.000 0.805 12 A HN 0.309 nan 8.150 nan 0.000 0.449 13 R N -0.429 120.069 120.500 -0.002 0.000 2.075 13 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 13 R C 2.139 178.438 176.300 -0.002 0.000 1.114 13 R CA 1.498 57.597 56.100 -0.002 0.000 0.972 13 R CB -0.184 30.115 30.300 -0.002 0.000 0.869 13 R HN 0.491 nan 8.270 nan 0.000 0.437 14 K N 0.452 120.851 120.400 -0.002 0.000 2.044 14 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 14 K C 1.987 178.585 176.600 -0.003 0.000 1.049 14 K CA 1.475 57.760 56.287 -0.002 0.000 0.927 14 K CB -0.337 32.162 32.500 -0.003 0.000 0.713 14 K HN 0.042 nan 8.250 nan 0.000 0.443 15 L N 0.945 122.166 121.223 -0.003 0.000 1.990 15 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 15 L C 1.980 178.849 176.870 -0.003 0.000 1.072 15 L CA 1.747 56.585 54.840 -0.003 0.000 0.755 15 L CB -0.486 41.572 42.059 -0.003 0.000 0.889 15 L HN -0.062 nan 8.230 nan 0.000 0.432 16 V N -0.474 119.438 119.914 -0.003 0.000 2.548 16 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 16 V C 2.478 178.571 176.094 -0.002 0.000 1.055 16 V CA 1.721 64.020 62.300 -0.002 0.000 1.065 16 V CB -0.654 31.168 31.823 -0.002 0.000 0.681 16 V HN 0.500 nan 8.190 nan 0.000 0.462 17 E N -0.255 119.944 120.200 -0.002 0.000 2.208 17 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 17 E C 2.201 178.800 176.600 -0.003 0.000 0.988 17 E CA 1.008 57.406 56.400 -0.002 0.000 0.828 17 E CB -0.024 29.674 29.700 -0.002 0.000 0.763 17 E HN 0.513 nan 8.360 nan 0.000 0.478 18 Q N 0.915 120.713 119.800 -0.003 0.000 2.049 18 Q HA -0.068 4.272 4.340 -0.000 0.000 0.198 18 Q C 1.962 177.960 176.000 -0.004 0.000 0.971 18 Q CA 1.280 57.081 55.803 -0.003 0.000 0.833 18 Q CB -0.217 28.518 28.738 -0.004 0.000 0.896 18 Q HN 0.269 nan 8.270 nan 0.000 0.434 19 L N 0.440 121.661 121.223 -0.003 0.000 2.127 19 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 19 L C 2.513 179.381 176.870 -0.003 0.000 1.089 19 L CA 1.595 56.433 54.840 -0.003 0.000 0.757 19 L CB -0.465 41.592 42.059 -0.003 0.000 0.899 19 L HN 0.273 nan 8.230 nan 0.000 0.434 20 K N 0.145 120.544 120.400 -0.003 0.000 2.057 20 K HA -0.226 4.093 4.320 -0.000 0.000 0.207 20 K C 2.202 178.800 176.600 -0.003 0.000 1.049 20 K CA 1.374 57.659 56.287 -0.003 0.000 0.931 20 K CB -0.036 32.463 32.500 -0.002 0.000 0.714 20 K HN 0.061 nan 8.250 nan 0.000 0.440 21 M N 1.258 120.856 119.600 -0.003 0.000 2.065 21 M HA -0.208 4.271 4.480 -0.000 0.000 0.259 21 M C 1.600 177.897 176.300 -0.004 0.000 1.069 21 M CA 1.884 57.182 55.300 -0.004 0.000 1.110 21 M CB 0.042 32.640 32.600 -0.004 0.000 1.328 21 M HN 0.156 nan 8.290 nan 0.000 0.405 22 E N -0.611 119.586 120.200 -0.004 0.000 2.106 22 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 22 E C 1.852 178.449 176.600 -0.004 0.000 0.984 22 E CA 1.077 57.474 56.400 -0.005 0.000 0.806 22 E CB -0.244 29.453 29.700 -0.005 0.000 0.750 22 E HN 0.633 nan 8.360 nan 0.000 0.458 23 A N 1.368 124.186 122.820 -0.004 0.000 2.119 23 A HA -0.079 4.240 4.320 -0.000 0.000 0.216 23 A C 1.445 179.027 177.584 -0.003 0.000 1.152 23 A CA 0.569 52.604 52.037 -0.003 0.000 0.708 23 A CB -0.186 18.812 19.000 -0.003 0.000 0.805 23 A HN 0.045 nan 8.150 nan 0.000 0.460 24 N N 0.692 119.391 118.700 -0.003 0.000 3.250 24 N HA 0.323 5.063 4.740 -0.000 0.000 0.307 24 N C -0.500 175.008 175.510 -0.003 0.000 1.355 24 N CA -0.225 52.823 53.050 -0.003 0.000 1.192 24 N CB -0.482 38.004 38.487 -0.003 0.000 1.478 24 N HN 0.569 nan 8.380 nan 0.000 0.543 25 I N -3.296 117.272 120.570 -0.003 0.000 2.730 25 I HA 0.528 4.698 4.170 -0.000 0.000 0.298 25 I C -0.976 175.139 176.117 -0.003 0.000 1.089 25 I CA -0.954 60.343 61.300 -0.004 0.000 1.041 25 I CB 2.214 40.211 38.000 -0.005 0.000 1.235 25 I HN -0.168 nan 8.210 nan 0.000 0.423 26 D N 5.546 125.944 120.400 -0.003 0.000 2.393 26 D HA 0.257 4.897 4.640 -0.000 0.000 0.232 26 D C -0.156 176.143 176.300 -0.003 0.000 1.192 26 D CA -0.134 53.864 54.000 -0.002 0.000 0.882 26 D CB 1.035 41.834 40.800 -0.001 0.000 1.038 26 D HN 0.450 nan 8.370 nan 0.000 0.499 27 R N 1.607 122.106 120.500 -0.003 0.000 2.726 27 R HA 0.514 4.854 4.340 -0.000 0.000 0.272 27 R C 0.363 176.661 176.300 -0.002 0.000 1.097 27 R CA -0.204 55.894 56.100 -0.003 0.000 1.198 27 R CB 1.217 31.515 30.300 -0.004 0.000 1.114 27 R HN 0.359 nan 8.270 nan 0.000 0.550 28 I N 1.029 121.597 120.570 -0.003 0.000 2.569 28 I HA 0.229 4.398 4.170 -0.000 0.000 0.296 28 I C -0.149 175.967 176.117 -0.001 0.000 1.028 28 I CA -1.010 60.289 61.300 -0.001 0.000 1.082 28 I CB 2.092 40.092 38.000 -0.001 0.000 1.264 28 I HN 0.350 nan 8.210 nan 0.000 0.429 29 K N 3.803 124.203 120.400 0.000 0.000 2.484 29 K HA 0.053 4.373 4.320 -0.000 0.000 0.280 29 K C 0.942 177.542 176.600 0.000 0.000 1.013 29 K CA -0.181 56.106 56.287 0.001 0.000 1.029 29 K CB 1.012 33.513 32.500 0.002 0.000 0.902 29 K HN 0.400 nan 8.250 nan 0.000 0.481 30 V N 2.668 122.582 119.914 -0.000 0.000 2.324 30 V HA -0.347 3.772 4.120 -0.000 0.000 0.250 30 V C 2.454 178.549 176.094 0.001 0.000 1.060 30 V CA 2.499 64.798 62.300 -0.001 0.000 1.042 30 V CB -0.743 31.079 31.823 -0.002 0.000 0.650 30 V HN 0.968 nan 8.190 nan 0.000 0.450 31 S N 0.156 115.858 115.700 0.003 0.000 2.365 31 S HA -0.362 4.108 4.470 -0.000 0.000 0.225 31 S C 1.996 176.600 174.600 0.007 0.000 1.039 31 S CA 2.094 60.297 58.200 0.005 0.000 1.033 31 S CB -0.511 62.692 63.200 0.005 0.000 0.887 31 S HN 0.664 nan 8.310 nan 0.000 0.447 32 K N 1.626 122.030 120.400 0.006 0.000 2.155 32 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 32 K C 2.362 178.967 176.600 0.009 0.000 1.052 32 K CA 0.887 57.179 56.287 0.009 0.000 0.948 32 K CB -0.533 31.972 32.500 0.008 0.000 0.728 32 K HN 0.427 nan 8.250 nan 0.000 0.448 33 A N 1.258 124.081 122.820 0.004 0.000 1.908 33 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 33 A C 2.301 179.887 177.584 0.003 0.000 1.181 33 A CA 1.985 54.022 52.037 0.000 0.000 0.627 33 A CB -0.731 18.266 19.000 -0.005 0.000 0.818 33 A HN 0.464 nan 8.150 nan 0.000 0.445 34 A N -0.189 122.634 122.820 0.005 0.000 1.841 34 A HA 0.201 4.521 4.320 -0.000 0.000 0.214 34 A C 2.572 180.167 177.584 0.019 0.000 1.195 34 A CA 2.209 54.252 52.037 0.009 0.000 0.611 34 A CB -1.325 17.680 19.000 0.008 0.000 0.835 34 A HN 1.208 nan 8.150 nan 0.000 0.443 35 A N 0.117 122.949 122.820 0.019 0.000 1.940 35 A HA -0.325 3.995 4.320 -0.000 0.000 0.221 35 A C 1.745 179.352 177.584 0.038 0.000 1.190 35 A CA 2.534 54.586 52.037 0.026 0.000 0.647 35 A CB -0.985 18.028 19.000 0.021 0.000 0.821 35 A HN 0.514 nan 8.150 nan 0.000 0.457 36 D N -0.402 120.019 120.400 0.036 0.000 2.097 36 D HA -0.099 4.540 4.640 -0.000 0.000 0.195 36 D C 1.925 178.270 176.300 0.074 0.000 0.989 36 D CA 1.238 55.268 54.000 0.050 0.000 0.827 36 D CB -0.233 40.586 40.800 0.032 0.000 0.966 36 D HN 0.477 nan 8.370 nan 0.000 0.456 37 L N -0.146 121.106 121.223 0.047 0.000 2.056 37 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 37 L C 2.470 179.399 176.870 0.099 0.000 1.078 37 L CA 0.692 55.562 54.840 0.050 0.000 0.749 37 L CB -0.362 41.699 42.059 0.004 0.000 0.901 37 L HN 0.104 nan 8.230 nan 0.000 0.433 38 M N 0.042 119.684 119.600 0.071 0.000 2.080 38 M HA -0.233 4.247 4.480 -0.000 0.000 0.260 38 M C 2.248 178.602 176.300 0.089 0.000 1.068 38 M CA 2.206 57.548 55.300 0.069 0.000 1.109 38 M CB -0.126 32.501 32.600 0.044 0.000 1.342 38 M HN 0.262 nan 8.290 nan 0.000 0.405 39 A N -1.202 121.672 122.820 0.090 0.000 2.121 39 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 39 A C 1.813 179.473 177.584 0.127 0.000 1.154 39 A CA 0.977 53.066 52.037 0.086 0.000 0.679 39 A CB -0.987 18.054 19.000 0.069 0.000 0.795 39 A HN 0.766 nan 8.150 nan 0.000 0.458 40 Y N -0.192 120.139 120.300 0.052 0.000 2.184 40 Y HA -0.226 4.324 4.550 -0.000 0.000 0.290 40 Y C 2.539 178.514 175.900 0.125 0.000 1.129 40 Y CA 1.770 59.917 58.100 0.079 0.000 1.144 40 Y CB -0.539 37.921 38.460 -0.001 0.000 0.995 40 Y HN 0.371 nan 8.280 nan 0.000 0.513 41 C N 0.454 119.903 119.300 0.248 0.000 2.432 41 C HA -0.192 4.268 4.460 -0.000 0.000 0.277 41 C C 2.587 177.619 174.990 0.070 0.000 1.249 41 C CA 1.455 60.567 59.018 0.157 0.000 1.725 41 C CB -1.251 26.569 27.740 0.133 0.000 2.028 41 C HN 0.670 nan 8.230 nan 0.000 0.477 42 E N 1.077 121.310 120.200 0.055 0.000 2.147 42 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 42 E C 2.115 178.703 176.600 -0.020 0.000 1.005 42 E CA 1.598 58.009 56.400 0.019 0.000 0.810 42 E CB -0.136 29.577 29.700 0.021 0.000 0.736 42 E HN 0.653 nan 8.360 nan 0.000 0.460 43 A N -0.107 122.689 122.820 -0.040 0.000 1.874 43 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 43 A C 1.306 178.734 177.584 -0.260 0.000 1.189 43 A CA 1.419 53.364 52.037 -0.153 0.000 0.615 43 A CB -0.419 18.472 19.000 -0.182 0.000 0.830 43 A HN 0.330 nan 8.150 nan 0.000 0.443 44 H N -0.918 118.012 119.070 -0.233 0.000 2.505 44 H HA 0.525 5.081 4.556 -0.000 0.000 0.289 44 H C 1.731 177.011 175.328 -0.080 0.000 1.052 44 H CA 0.262 56.198 56.048 -0.186 0.000 1.156 44 H CB 0.144 29.729 29.762 -0.296 0.000 1.507 44 H HN 0.478 nan 8.280 nan 0.000 0.548 45 A N 0.827 123.663 122.820 0.027 0.000 2.015 45 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 45 A C 2.007 179.598 177.584 0.012 0.000 1.163 45 A CA 1.169 53.223 52.037 0.027 0.000 0.646 45 A CB -0.048 18.962 19.000 0.018 0.000 0.806 45 A HN 0.300 nan 8.150 nan 0.000 0.448 46 K N -0.264 120.128 120.400 -0.012 0.000 2.062 46 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 46 K C 1.163 177.761 176.600 -0.004 0.000 1.051 46 K CA 1.425 57.703 56.287 -0.016 0.000 0.941 46 K CB -0.104 32.374 32.500 -0.038 0.000 0.719 46 K HN 0.443 nan 8.250 nan 0.000 0.440 47 E N 1.025 121.224 120.200 -0.002 0.000 2.438 47 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 47 E C -0.733 175.895 176.600 0.048 0.000 1.110 47 E CA 0.261 56.675 56.400 0.022 0.000 0.893 47 E CB 0.095 29.812 29.700 0.028 0.000 0.990 47 E HN 0.113 nan 8.360 nan 0.000 0.490 48 D N -0.142 120.283 120.400 0.043 0.000 2.454 48 D HA 0.114 4.754 4.640 -0.000 0.000 0.247 48 D C -1.881 174.437 176.300 0.031 0.000 1.129 48 D CA -2.492 51.535 54.000 0.045 0.000 0.877 48 D CB 1.243 42.075 40.800 0.054 0.000 1.082 48 D HN -0.184 nan 8.370 nan 0.000 0.537 49 P HA -0.046 nan 4.420 nan 0.000 0.225 49 P C 1.559 178.868 177.300 0.016 0.000 1.156 49 P CA 0.389 63.504 63.100 0.026 0.000 0.787 49 P CB 0.604 32.325 31.700 0.035 0.000 0.802 50 L N -1.299 119.931 121.223 0.011 0.000 2.093 50 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 50 L C 2.539 179.412 176.870 0.005 0.000 1.085 50 L CA 0.841 55.681 54.840 0.001 0.000 0.755 50 L CB -0.907 41.150 42.059 -0.004 0.000 0.904 50 L HN -0.029 nan 8.230 nan 0.000 0.435 51 L N -0.663 120.568 121.223 0.013 0.000 2.034 51 L HA 0.002 4.342 4.340 -0.000 0.000 0.203 51 L C 1.194 178.071 176.870 0.011 0.000 1.074 51 L CA 1.480 56.329 54.840 0.014 0.000 0.748 51 L CB -0.327 41.745 42.059 0.022 0.000 0.905 51 L HN 0.290 nan 8.230 nan 0.000 0.439 52 T N -0.964 113.598 114.554 0.013 0.000 2.772 52 T HA 0.537 4.887 4.350 -0.000 0.000 0.288 52 T C -2.585 172.123 174.700 0.012 0.000 0.994 52 T CA -2.182 59.925 62.100 0.011 0.000 0.951 52 T CB 0.808 69.682 68.868 0.010 0.000 0.933 52 T HN -0.033 nan 8.240 nan 0.000 0.447 53 P HA 0.181 nan 4.420 nan 0.000 0.263 53 P C 0.485 177.795 177.300 0.016 0.000 1.195 53 P CA -0.455 62.653 63.100 0.013 0.000 0.762 53 P CB 0.313 32.019 31.700 0.011 0.000 0.799 54 V N 2.542 122.470 119.914 0.022 0.000 3.170 54 V HA 0.526 4.646 4.120 -0.000 0.000 0.309 54 V C -2.119 173.989 176.094 0.024 0.000 1.071 54 V CA -2.228 60.087 62.300 0.025 0.000 1.063 54 V CB -0.733 31.110 31.823 0.034 0.000 1.123 54 V HN 0.348 nan 8.190 nan 0.000 0.464 55 P HA 0.305 nan 4.420 nan 0.000 0.268 55 P C 0.626 177.940 177.300 0.023 0.000 1.205 55 P CA 0.286 63.398 63.100 0.019 0.000 0.771 55 P CB 0.826 32.535 31.700 0.015 0.000 0.858 56 A N 2.256 125.088 122.820 0.019 0.000 2.024 56 A HA -0.164 4.155 4.320 -0.000 0.000 0.220 56 A C 2.154 179.744 177.584 0.010 0.000 1.164 56 A CA 1.897 53.946 52.037 0.021 0.000 0.643 56 A CB -1.212 17.797 19.000 0.014 0.000 0.806 56 A HN 0.536 nan 8.150 nan 0.000 0.451 57 S N -0.113 115.589 115.700 0.003 0.000 2.368 57 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 57 S C 1.714 176.313 174.600 -0.001 0.000 1.030 57 S CA 1.287 59.482 58.200 -0.008 0.000 0.999 57 S CB -0.223 62.975 63.200 -0.002 0.000 0.844 57 S HN 0.613 nan 8.310 nan 0.000 0.459 58 E N 1.318 121.528 120.200 0.016 0.000 2.427 58 E HA 0.047 4.397 4.350 -0.000 0.000 0.196 58 E C 0.540 177.169 176.600 0.048 0.000 1.028 58 E CA -0.006 56.411 56.400 0.028 0.000 0.864 58 E CB -0.368 29.351 29.700 0.031 0.000 0.813 58 E HN 0.510 nan 8.360 nan 0.000 0.514 59 N N 1.811 120.545 118.700 0.056 0.000 2.401 59 N HA 0.027 4.767 4.740 -0.000 0.000 0.255 59 N C -1.992 173.571 175.510 0.089 0.000 1.110 59 N CA -1.565 51.548 53.050 0.105 0.000 0.949 59 N CB 1.300 39.854 38.487 0.112 0.000 1.110 59 N HN -0.230 nan 8.380 nan 0.000 0.490 60 P HA -0.037 nan 4.420 nan 0.000 0.223 60 P C -0.204 177.019 177.300 -0.129 0.000 1.151 60 P CA 1.004 64.087 63.100 -0.029 0.000 0.787 60 P CB 0.090 31.625 31.700 -0.274 0.000 0.788 61 F N -1.094 118.911 119.950 0.092 0.000 2.898 61 F HA 0.361 4.887 4.527 -0.000 0.000 0.290 61 F C 1.786 177.618 175.800 0.054 0.000 1.195 61 F CA -0.009 58.033 58.000 0.071 0.000 1.387 61 F CB 0.073 39.087 39.000 0.024 0.000 0.976 61 F HN -0.211 nan 8.300 nan 0.000 0.510 62 R N -0.231 120.353 120.500 0.138 0.000 4.485 62 R HA 0.073 4.413 4.340 -0.000 0.000 0.062 62 R C 1.724 178.019 176.300 -0.007 0.000 0.733 62 R CA 0.500 56.643 56.100 0.072 0.000 1.826 62 R CB -0.449 29.894 30.300 0.071 0.000 1.459 62 R HN 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0.000 1.102 66 F CA -1.009 56.749 58.000 -0.402 0.000 1.196 66 F CB 0.250 39.127 39.000 -0.205 0.000 1.144 66 F HN -0.274 nan 8.300 nan 0.000 0.541 67 F N 0.000 120.044 119.950 0.157 0.000 2.286 67 F HA 0.000 4.527 4.527 0.000 0.000 0.279 67 F CA 0.000 58.031 58.000 0.052 0.000 1.383 67 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 67 F HN 0.000 nan 8.300 nan 0.000 0.574