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 3k7r_1_K DATA FIRST_RESID 2 DATA SEQUENCE AEIKHYQFNV VMTCSGCSGA VNKVLTKLEP DVSKIDISLE KQLVDVYTTL DATA SEQUENCE PYDFILEKIK KTGKEVRSGK QL 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 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.595 177.584 0.019 0.000 0.000 2 A CA 0.000 52.048 52.037 0.018 0.000 0.000 2 A CB 0.000 19.017 19.000 0.028 0.000 0.000 3 E N 0.491 120.705 120.200 0.022 0.000 2.425 3 E HA 0.341 4.691 4.350 -0.000 0.000 0.258 3 E C -0.829 175.783 176.600 0.020 0.000 1.151 3 E CA -0.069 56.343 56.400 0.020 0.000 0.958 3 E CB 0.472 30.185 29.700 0.022 0.000 0.968 3 E HN 0.477 nan 8.360 nan 0.000 0.451 4 I N 2.190 122.770 120.570 0.017 0.000 2.312 4 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 4 I C 0.436 176.553 176.117 0.001 0.000 1.031 4 I CA -0.231 61.079 61.300 0.017 0.000 1.293 4 I CB 0.671 38.691 38.000 0.032 0.000 1.403 4 I HN 0.379 nan 8.210 nan 0.000 0.484 5 K N 4.599 124.952 120.400 -0.078 0.000 2.185 5 K HA 0.477 4.796 4.320 -0.000 0.000 0.240 5 K C -0.723 175.648 176.600 -0.382 0.000 0.983 5 K CA -0.799 55.371 56.287 -0.194 0.000 0.873 5 K CB 1.663 34.028 32.500 -0.224 0.000 1.118 5 K HN 0.546 nan 8.250 nan 0.000 0.441 6 H N 1.294 120.031 119.070 -0.555 0.000 2.658 6 H HA 0.297 4.853 4.556 -0.000 0.000 0.337 6 H C -1.505 173.531 175.328 -0.486 0.000 1.009 6 H CA -0.851 54.818 56.048 -0.631 0.000 1.231 6 H CB 0.716 30.221 29.762 -0.429 0.000 1.508 6 H HN 0.422 nan 8.280 nan 0.000 0.517 7 Y N 2.378 122.607 120.300 -0.118 0.000 2.429 7 Y HA 0.255 4.805 4.550 -0.000 0.000 0.342 7 Y C -0.127 175.513 175.900 -0.433 0.000 1.004 7 Y CA -1.003 56.922 58.100 -0.293 0.000 1.075 7 Y CB 1.828 40.194 38.460 -0.156 0.000 1.214 7 Y HN 0.584 nan 8.280 nan 0.000 0.455 8 Q N 2.467 122.011 119.800 -0.427 0.000 2.340 8 Q HA 0.638 4.978 4.340 -0.000 0.000 0.268 8 Q C -2.129 173.607 176.000 -0.439 0.000 1.031 8 Q CA -0.612 55.004 55.803 -0.312 0.000 0.804 8 Q CB 1.292 29.887 28.738 -0.238 0.000 1.286 8 Q HN 0.657 nan 8.270 nan 0.000 0.448 9 F N 2.073 122.043 119.950 0.033 0.000 2.529 9 F HA 0.341 4.867 4.527 -0.000 0.000 0.320 9 F C 0.050 175.857 175.800 0.012 0.000 1.118 9 F CA -1.023 56.987 58.000 0.016 0.000 0.915 9 F CB 1.597 40.587 39.000 -0.017 0.000 1.161 9 F HN 0.485 nan 8.300 nan 0.000 0.445 10 N N 2.391 121.204 118.700 0.188 0.000 2.420 10 N HA 0.487 5.227 4.740 -0.000 0.000 0.249 10 N C -1.627 173.944 175.510 0.101 0.000 1.033 10 N CA -0.091 53.025 53.050 0.110 0.000 0.944 10 N CB 0.890 39.418 38.487 0.069 0.000 1.113 10 N HN 0.344 nan 8.380 nan 0.000 0.502 11 V N 3.746 123.706 119.914 0.076 0.000 2.487 11 V HA 0.290 4.410 4.120 -0.000 0.000 0.298 11 V C -0.064 176.042 176.094 0.021 0.000 1.028 11 V CA -1.050 61.272 62.300 0.036 0.000 0.860 11 V CB 1.830 33.663 31.823 0.016 0.000 0.991 11 V HN 0.357 nan 8.190 nan 0.000 0.427 12 V N 6.486 126.405 119.914 0.009 0.000 2.390 12 V HA 0.193 4.313 4.120 -0.000 0.000 0.260 12 V C 0.248 176.342 176.094 -0.000 0.000 1.043 12 V CA 0.556 62.860 62.300 0.006 0.000 1.047 12 V CB -0.168 31.656 31.823 0.002 0.000 1.066 12 V HN 0.808 nan 8.190 nan 0.000 0.481 13 M N 4.128 123.731 119.600 0.005 0.000 2.043 13 M HA 0.269 4.749 4.480 -0.000 0.000 0.322 13 M C 0.925 177.227 176.300 0.004 0.000 0.962 13 M CA -0.220 55.082 55.300 0.003 0.000 0.927 13 M CB 1.684 34.289 32.600 0.008 0.000 1.466 13 M HN 0.544 nan 8.290 nan 0.000 0.412 14 T N 0.701 115.256 114.554 0.001 0.000 3.009 14 T HA 0.045 4.395 4.350 -0.000 0.000 0.258 14 T C 0.608 175.309 174.700 0.003 0.000 1.063 14 T CA 0.400 62.501 62.100 0.002 0.000 1.139 14 T CB 0.010 68.878 68.868 -0.001 0.000 0.890 14 T HN 0.863 nan 8.240 nan 0.000 0.471 15 C N 0.426 119.727 119.300 0.002 0.000 3.235 15 C HA 0.763 5.223 4.460 -0.000 0.000 0.351 15 C C 2.075 177.067 174.990 0.004 0.000 1.520 15 C CA -0.219 58.801 59.018 0.003 0.000 1.474 15 C CB 1.028 28.769 27.740 0.001 0.000 2.019 15 C HN 0.245 nan 8.230 nan 0.000 0.446 16 S N 0.100 115.803 115.700 0.004 0.000 2.522 16 S HA 0.134 4.604 4.470 -0.000 0.000 0.227 16 S C 1.534 176.136 174.600 0.003 0.000 0.986 16 S CA 1.099 59.303 58.200 0.005 0.000 0.929 16 S CB -0.833 62.371 63.200 0.007 0.000 0.769 16 S HN 1.469 nan 8.310 nan 0.000 0.529 17 G N 1.101 109.901 108.800 0.000 0.000 2.402 17 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 17 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 17 G C 1.493 176.390 174.900 -0.005 0.000 1.162 17 G CA 0.974 46.073 45.100 -0.002 0.000 0.777 17 G HN 0.619 nan 8.290 nan 0.000 0.539 18 C N 1.376 120.673 119.300 -0.005 0.000 2.413 18 C HA -0.087 4.372 4.460 -0.000 0.000 0.276 18 C C 3.546 178.531 174.990 -0.008 0.000 1.236 18 C CA 1.767 60.780 59.018 -0.009 0.000 1.735 18 C CB -0.903 26.833 27.740 -0.007 0.000 2.031 18 C HN 0.594 nan 8.230 nan 0.000 0.474 19 S N 0.964 116.664 115.700 -0.000 0.000 2.406 19 S HA -0.001 4.468 4.470 -0.000 0.000 0.228 19 S C 1.968 176.570 174.600 0.004 0.000 1.020 19 S CA 1.473 59.675 58.200 0.005 0.000 0.965 19 S CB -0.825 62.383 63.200 0.013 0.000 0.798 19 S HN 0.607 nan 8.310 nan 0.000 0.488 20 G N 1.266 110.068 108.800 0.002 0.000 2.422 20 G HA2 0.161 4.121 3.960 -0.000 0.000 0.218 20 G HA3 0.161 4.121 3.960 -0.000 0.000 0.218 20 G C 1.599 176.497 174.900 -0.004 0.000 1.140 20 G CA 0.615 45.716 45.100 0.002 0.000 0.775 20 G HN 0.743 nan 8.290 nan 0.000 0.545 21 A N 0.258 123.072 122.820 -0.010 0.000 1.898 21 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 21 A C 2.549 180.118 177.584 -0.025 0.000 1.181 21 A CA 1.597 53.623 52.037 -0.018 0.000 0.620 21 A CB -0.505 18.481 19.000 -0.023 0.000 0.819 21 A HN 0.224 nan 8.150 nan 0.000 0.442 22 V N 0.832 120.729 119.914 -0.027 0.000 2.407 22 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 22 V C 2.398 178.480 176.094 -0.020 0.000 1.055 22 V CA 2.219 64.496 62.300 -0.038 0.000 1.049 22 V CB -1.108 30.693 31.823 -0.037 0.000 0.662 22 V HN 0.688 nan 8.190 nan 0.000 0.455 23 N N 0.377 119.075 118.700 -0.003 0.000 2.084 23 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 23 N C 1.867 177.382 175.510 0.007 0.000 1.030 23 N CA 1.444 54.501 53.050 0.011 0.000 0.849 23 N CB -0.174 38.323 38.487 0.016 0.000 1.012 23 N HN 0.309 nan 8.380 nan 0.000 0.423 24 K N 0.115 120.514 120.400 -0.000 0.000 2.032 24 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 24 K C 1.989 178.587 176.600 -0.005 0.000 1.048 24 K CA 1.579 57.865 56.287 -0.001 0.000 0.927 24 K CB -0.647 31.849 32.500 -0.006 0.000 0.712 24 K HN 0.322 nan 8.250 nan 0.000 0.441 25 V N -0.422 119.481 119.914 -0.019 0.000 2.407 25 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 25 V C 2.046 178.134 176.094 -0.011 0.000 1.055 25 V CA 1.471 63.754 62.300 -0.029 0.000 1.049 25 V CB -0.579 31.205 31.823 -0.064 0.000 0.662 25 V HN 0.172 nan 8.190 nan 0.000 0.455 26 L N 0.136 121.358 121.223 -0.001 0.000 2.131 26 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 26 L C 2.847 179.745 176.870 0.048 0.000 1.087 26 L CA 1.815 56.673 54.840 0.030 0.000 0.767 26 L CB -1.031 41.053 42.059 0.041 0.000 0.917 26 L HN 0.314 nan 8.230 nan 0.000 0.441 27 T N 0.675 115.250 114.554 0.035 0.000 2.665 27 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 27 T C 1.605 176.326 174.700 0.035 0.000 1.035 27 T CA 1.859 63.980 62.100 0.034 0.000 1.151 27 T CB -0.232 68.651 68.868 0.024 0.000 0.862 27 T HN 0.447 nan 8.240 nan 0.000 0.438 28 K N 1.300 121.718 120.400 0.030 0.000 2.574 28 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 28 K C 1.596 178.228 176.600 0.053 0.000 1.035 28 K CA 0.730 57.038 56.287 0.034 0.000 0.982 28 K CB -0.297 32.218 32.500 0.024 0.000 0.795 28 K HN 0.332 nan 8.250 nan 0.000 0.491 29 L N 1.270 122.534 121.223 0.069 0.000 2.592 29 L HA 0.111 4.451 4.340 -0.000 0.000 0.227 29 L C 0.310 177.229 176.870 0.082 0.000 1.127 29 L CA -0.125 54.775 54.840 0.100 0.000 0.884 29 L CB -0.112 42.034 42.059 0.145 0.000 1.065 29 L HN 0.217 nan 8.230 nan 0.000 0.457 30 E N 1.463 121.700 120.200 0.062 0.000 2.437 30 E HA -0.057 4.293 4.350 -0.000 0.000 0.263 30 E C -1.334 175.290 176.600 0.040 0.000 1.030 30 E CA -0.873 55.556 56.400 0.048 0.000 0.934 30 E CB 0.570 30.293 29.700 0.037 0.000 0.943 30 E HN 0.027 nan 8.360 nan 0.000 0.444 31 P HA 0.004 nan 4.420 nan 0.000 0.251 31 P C -0.032 177.289 177.300 0.035 0.000 1.223 31 P CA 0.397 63.514 63.100 0.029 0.000 0.796 31 P CB 0.438 32.149 31.700 0.018 0.000 1.068 32 D N 0.370 120.794 120.400 0.041 0.000 2.149 32 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 32 D C 0.672 177.014 176.300 0.070 0.000 0.990 32 D CA 0.916 54.943 54.000 0.044 0.000 0.839 32 D CB -0.109 40.711 40.800 0.034 0.000 0.948 32 D HN 0.073 nan 8.370 nan 0.000 0.460 33 V N 1.800 121.768 119.914 0.091 0.000 2.455 33 V HA 0.014 4.134 4.120 -0.000 0.000 0.273 33 V C 1.255 177.399 176.094 0.083 0.000 1.045 33 V CA 0.196 62.561 62.300 0.108 0.000 0.976 33 V CB 1.477 33.375 31.823 0.124 0.000 0.993 33 V HN 0.136 nan 8.190 nan 0.000 0.475 34 S N 3.281 119.032 115.700 0.085 0.000 2.512 34 S HA 0.304 4.774 4.470 -0.000 0.000 0.216 34 S C 0.357 174.973 174.600 0.027 0.000 1.006 34 S CA -0.299 57.926 58.200 0.042 0.000 0.915 34 S CB 0.299 63.506 63.200 0.013 0.000 0.824 34 S HN 0.656 nan 8.310 nan 0.000 0.497 35 K N 0.664 121.117 120.400 0.089 0.000 2.561 35 K HA 0.549 4.869 4.320 -0.000 0.000 0.254 35 K C -2.262 174.466 176.600 0.213 0.000 0.942 35 K CA -0.535 55.798 56.287 0.077 0.000 0.818 35 K CB 1.502 33.925 32.500 -0.130 0.000 1.306 35 K HN 0.165 nan 8.250 nan 0.000 0.435 36 I N 2.886 123.545 120.570 0.148 0.000 2.466 36 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 36 I C -1.108 175.093 176.117 0.140 0.000 1.026 36 I CA -0.758 60.640 61.300 0.163 0.000 1.078 36 I CB 2.045 40.112 38.000 0.112 0.000 1.249 36 I HN 0.400 nan 8.210 nan 0.000 0.429 37 D N 7.923 128.426 120.400 0.171 0.000 2.471 37 D HA 0.494 5.134 4.640 -0.000 0.000 0.245 37 D C -0.498 175.875 176.300 0.122 0.000 1.116 37 D CA -0.095 53.987 54.000 0.137 0.000 0.853 37 D CB 2.453 43.353 40.800 0.167 0.000 1.123 37 D HN 0.280 nan 8.370 nan 0.000 0.540 38 I N 1.206 121.830 120.570 0.089 0.000 2.354 38 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 38 I C 0.313 176.468 176.117 0.064 0.000 0.989 38 I CA -0.503 60.843 61.300 0.077 0.000 1.188 38 I CB 1.713 39.748 38.000 0.059 0.000 1.342 38 I HN 0.126 nan 8.210 nan 0.000 0.457 39 S N 6.521 122.259 115.700 0.064 0.000 2.532 39 S HA 0.235 4.705 4.470 -0.000 0.000 0.318 39 S C 0.643 175.268 174.600 0.042 0.000 1.083 39 S CA -0.676 57.554 58.200 0.051 0.000 1.131 39 S CB 0.694 63.927 63.200 0.054 0.000 0.973 39 S HN 0.619 nan 8.310 nan 0.000 0.468 40 L N 5.601 126.844 121.223 0.034 0.000 2.017 40 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 40 L C 2.027 178.912 176.870 0.025 0.000 1.073 40 L CA 2.148 57.004 54.840 0.027 0.000 0.745 40 L CB -0.564 41.508 42.059 0.021 0.000 0.894 40 L HN 0.679 nan 8.230 nan 0.000 0.432 41 E N -0.074 120.141 120.200 0.024 0.000 2.085 41 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 41 E C 2.005 178.619 176.600 0.024 0.000 0.994 41 E CA 1.578 57.990 56.400 0.022 0.000 0.801 41 E CB -0.267 29.445 29.700 0.020 0.000 0.743 41 E HN 0.458 nan 8.360 nan 0.000 0.453 42 K N 0.305 120.723 120.400 0.029 0.000 2.459 42 K HA 0.039 4.359 4.320 -0.000 0.000 0.193 42 K C -0.150 176.471 176.600 0.034 0.000 1.030 42 K CA 0.189 56.494 56.287 0.031 0.000 1.026 42 K CB 0.335 32.856 32.500 0.035 0.000 0.809 42 K HN 0.054 nan 8.250 nan 0.000 0.504 43 Q N 0.161 119.983 119.800 0.035 0.000 2.453 43 Q HA -0.203 4.137 4.340 -0.000 0.000 0.294 43 Q C -0.668 175.365 176.000 0.056 0.000 1.295 43 Q CA 0.948 56.774 55.803 0.039 0.000 0.853 43 Q CB -2.243 26.514 28.738 0.033 0.000 1.193 43 Q HN 0.377 nan 8.270 nan 0.000 0.461 44 L N -0.551 120.711 121.223 0.064 0.000 2.333 44 L HA 0.755 5.095 4.340 -0.000 0.000 0.269 44 L C 0.165 177.100 176.870 0.108 0.000 1.010 44 L CA -1.154 53.737 54.840 0.086 0.000 0.818 44 L CB 2.207 44.310 42.059 0.072 0.000 1.306 44 L HN -0.135 nan 8.230 nan 0.000 0.430 45 V N 0.825 120.834 119.914 0.157 0.000 2.524 45 V HA 0.282 4.402 4.120 -0.000 0.000 0.297 45 V C -1.347 174.891 176.094 0.240 0.000 1.035 45 V CA -0.654 61.757 62.300 0.185 0.000 0.867 45 V CB 1.933 33.865 31.823 0.182 0.000 1.004 45 V HN 0.690 nan 8.190 nan 0.000 0.426 46 D N 3.245 123.766 120.400 0.202 0.000 2.193 46 D HA 0.687 5.326 4.640 -0.000 0.000 0.244 46 D C -0.730 175.683 176.300 0.187 0.000 1.064 46 D CA -0.195 53.923 54.000 0.197 0.000 0.845 46 D CB 2.331 43.285 40.800 0.255 0.000 1.148 46 D HN 0.317 nan 8.370 nan 0.000 0.464 47 V N 2.738 122.728 119.914 0.127 0.000 2.638 47 V HA 0.371 4.491 4.120 -0.000 0.000 0.306 47 V C -1.262 174.774 176.094 -0.098 0.000 1.052 47 V CA -0.857 61.530 62.300 0.145 0.000 0.885 47 V CB 1.118 33.124 31.823 0.305 0.000 0.999 47 V HN 0.468 nan 8.190 nan 0.000 0.424 48 Y N 2.159 122.476 120.300 0.030 0.000 2.328 48 Y HA 0.763 5.313 4.550 -0.000 0.000 0.336 48 Y C 0.390 176.267 175.900 -0.039 0.000 0.960 48 Y CA -0.428 57.630 58.100 -0.070 0.000 1.134 48 Y CB 2.242 40.631 38.460 -0.117 0.000 1.166 48 Y HN 0.663 nan 8.280 nan 0.000 0.464 49 T N -0.077 114.495 114.554 0.030 0.000 2.893 49 T HA 0.213 4.563 4.350 -0.000 0.000 0.337 49 T C 0.591 175.307 174.700 0.026 0.000 1.587 49 T CA -0.061 62.073 62.100 0.056 0.000 1.066 49 T CB 0.964 69.918 68.868 0.143 0.000 1.414 49 T HN 0.673 nan 8.240 nan 0.000 0.488 50 T N 1.436 116.025 114.554 0.058 0.000 3.054 50 T HA 0.329 4.679 4.350 -0.000 0.000 0.259 50 T C 1.128 175.884 174.700 0.094 0.000 1.092 50 T CA 0.145 62.279 62.100 0.055 0.000 1.121 50 T CB -0.359 68.528 68.868 0.031 0.000 0.912 50 T HN 0.453 nan 8.240 nan 0.000 0.489 51 L N 2.840 124.138 121.223 0.124 0.000 2.452 51 L HA 0.323 4.663 4.340 -0.000 0.000 0.267 51 L C -1.951 175.088 176.870 0.282 0.000 1.188 51 L CA -2.258 52.648 54.840 0.110 0.000 0.821 51 L CB -0.026 42.078 42.059 0.076 0.000 1.102 51 L HN 0.038 nan 8.230 nan 0.000 0.470 52 P HA -0.096 nan 4.420 nan 0.000 0.269 52 P C 0.124 177.560 177.300 0.226 0.000 1.209 52 P CA -0.050 63.197 63.100 0.246 0.000 0.776 52 P CB 0.480 32.271 31.700 0.151 0.000 0.876 53 Y N 2.843 123.040 120.300 -0.172 0.000 2.102 53 Y HA -0.313 4.237 4.550 -0.000 0.000 0.280 53 Y C 1.816 177.631 175.900 -0.141 0.000 1.178 53 Y CA 2.202 59.925 58.100 -0.628 0.000 1.146 53 Y CB -0.499 37.536 38.460 -0.708 0.000 0.968 53 Y HN 0.278 nan 8.280 nan 0.000 0.504 54 D N -0.504 119.946 120.400 0.084 0.000 2.178 54 D HA -0.196 4.444 4.640 -0.000 0.000 0.201 54 D C 1.923 178.228 176.300 0.009 0.000 0.980 54 D CA 1.295 55.322 54.000 0.045 0.000 0.842 54 D CB -0.598 40.275 40.800 0.121 0.000 0.948 54 D HN 0.466 nan 8.370 nan 0.000 0.472 55 F N 1.052 120.969 119.950 -0.055 0.000 2.206 55 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 55 F C 2.014 177.765 175.800 -0.081 0.000 1.090 55 F CA 0.813 58.788 58.000 -0.042 0.000 1.323 55 F CB 0.113 39.119 39.000 0.010 0.000 1.028 55 F HN -0.168 nan 8.300 nan 0.000 0.492 56 I N -0.076 120.517 120.570 0.037 0.000 2.286 56 I HA -0.194 3.975 4.170 -0.000 0.000 0.245 56 I C 2.402 178.270 176.117 -0.414 0.000 1.104 56 I CA 0.857 62.100 61.300 -0.095 0.000 1.397 56 I CB -1.445 36.647 38.000 0.153 0.000 1.072 56 I HN 0.245 nan 8.210 nan 0.000 0.417 57 L N 1.557 122.495 121.223 -0.475 0.000 1.990 57 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 57 L C 2.589 179.210 176.870 -0.416 0.000 1.072 57 L CA 2.089 56.584 54.840 -0.575 0.000 0.755 57 L CB -0.986 40.825 42.059 -0.412 0.000 0.889 57 L HN 0.308 nan 8.230 nan 0.000 0.432 58 E N -0.440 119.566 120.200 -0.323 0.000 2.110 58 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 58 E C 1.981 178.383 176.600 -0.330 0.000 0.988 58 E CA 1.115 57.345 56.400 -0.283 0.000 0.804 58 E CB -0.014 29.545 29.700 -0.235 0.000 0.745 58 E HN 0.460 nan 8.360 nan 0.000 0.458 59 K N 0.634 120.775 120.400 -0.432 0.000 2.063 59 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 59 K C 2.389 178.817 176.600 -0.287 0.000 1.048 59 K CA 1.151 57.214 56.287 -0.374 0.000 0.928 59 K CB -0.501 31.758 32.500 -0.402 0.000 0.713 59 K HN 0.320 nan 8.250 nan 0.000 0.442 60 I N 1.112 121.475 120.570 -0.346 0.000 2.179 60 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 60 I C 2.322 178.294 176.117 -0.241 0.000 1.088 60 I CA 1.252 62.361 61.300 -0.318 0.000 1.357 60 I CB -0.263 37.449 38.000 -0.481 0.000 1.051 60 I HN 0.129 nan 8.210 nan 0.000 0.409 61 K N 1.176 121.429 120.400 -0.245 0.000 2.074 61 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 61 K C 1.926 178.445 176.600 -0.134 0.000 1.048 61 K CA 1.582 57.769 56.287 -0.168 0.000 0.926 61 K CB -0.173 32.236 32.500 -0.150 0.000 0.713 61 K HN 0.279 nan 8.250 nan 0.000 0.444 62 K N 0.275 120.587 120.400 -0.147 0.000 2.515 62 K HA -0.067 4.253 4.320 -0.000 0.000 0.196 62 K C 1.836 178.379 176.600 -0.094 0.000 1.038 62 K CA 1.339 57.558 56.287 -0.115 0.000 0.967 62 K CB -0.031 32.396 32.500 -0.123 0.000 0.780 62 K HN 0.316 nan 8.250 nan 0.000 0.483 63 T N -2.948 111.546 114.554 -0.100 0.000 3.035 63 T HA 0.041 4.391 4.350 -0.000 0.000 0.268 63 T C 1.630 176.293 174.700 -0.062 0.000 1.109 63 T CA 0.792 62.845 62.100 -0.078 0.000 1.119 63 T CB -0.038 68.782 68.868 -0.080 0.000 0.900 63 T HN 0.344 nan 8.240 nan 0.000 0.503 64 G N 1.072 109.832 108.800 -0.065 0.000 2.195 64 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.246 64 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.246 64 G C 0.029 174.900 174.900 -0.048 0.000 0.984 64 G CA -0.036 45.034 45.100 -0.051 0.000 0.633 64 G HN 0.600 nan 8.290 nan 0.000 0.525 65 K N 1.330 121.696 120.400 -0.057 0.000 2.249 65 K HA 0.380 4.700 4.320 -0.000 0.000 0.280 65 K C 0.411 176.981 176.600 -0.050 0.000 1.033 65 K CA -0.516 55.743 56.287 -0.048 0.000 0.946 65 K CB 1.472 33.944 32.500 -0.047 0.000 1.005 65 K HN 0.589 nan 8.250 nan 0.000 0.469 66 E N 1.988 122.168 120.200 -0.033 0.000 2.344 66 E HA 0.073 4.423 4.350 -0.000 0.000 0.270 66 E C -0.877 175.709 176.600 -0.024 0.000 1.021 66 E CA -0.391 55.992 56.400 -0.028 0.000 0.887 66 E CB 0.734 30.426 29.700 -0.014 0.000 0.997 66 E HN 0.125 nan 8.360 nan 0.000 0.429 67 V N 7.072 126.970 119.914 -0.027 0.000 2.304 67 V HA 0.165 4.285 4.120 -0.000 0.000 0.269 67 V C 1.069 177.182 176.094 0.031 0.000 1.036 67 V CA -0.309 61.989 62.300 -0.003 0.000 0.840 67 V CB 0.792 32.592 31.823 -0.039 0.000 1.036 67 V HN 0.759 nan 8.190 nan 0.000 0.466 68 R N 2.605 123.132 120.500 0.044 0.000 2.090 68 R HA 0.044 4.384 4.340 -0.000 0.000 0.228 68 R C 0.690 177.026 176.300 0.061 0.000 1.110 68 R CA 1.195 57.321 56.100 0.043 0.000 0.973 68 R CB 0.052 30.374 30.300 0.036 0.000 0.869 68 R HN 0.768 nan 8.270 nan 0.000 0.440 69 S N -1.647 114.109 115.700 0.094 0.000 2.587 69 S HA 0.683 5.153 4.470 -0.000 0.000 0.269 69 S C -0.695 174.005 174.600 0.167 0.000 1.154 69 S CA -0.625 57.639 58.200 0.106 0.000 0.824 69 S CB 2.140 65.375 63.200 0.059 0.000 1.118 69 S HN 0.237 nan 8.310 nan 0.000 0.462 70 G N 0.202 109.101 108.800 0.164 0.000 2.690 70 G HA2 0.793 4.753 3.960 -0.000 0.000 0.291 70 G HA3 0.793 4.753 3.960 -0.000 0.000 0.291 70 G C -1.877 173.036 174.900 0.022 0.000 1.403 70 G CA -0.996 44.149 45.100 0.074 0.000 0.864 70 G HN 1.026 nan 8.290 nan 0.000 0.480 71 K N -0.332 119.992 120.400 -0.127 0.000 2.551 71 K HA 0.560 4.880 4.320 -0.000 0.000 0.269 71 K C -1.162 175.338 176.600 -0.167 0.000 0.949 71 K CA -0.948 55.229 56.287 -0.183 0.000 0.849 71 K CB 2.364 34.770 32.500 -0.156 0.000 1.411 71 K HN 0.517 nan 8.250 nan 0.000 0.432 72 Q N 2.200 121.890 119.800 -0.184 0.000 2.288 72 Q HA 0.272 4.612 4.340 -0.000 0.000 0.254 72 Q C -1.082 174.848 176.000 -0.117 0.000 0.932 72 Q CA -0.642 55.154 55.803 -0.011 0.000 0.902 72 Q CB 0.680 29.442 28.738 0.040 0.000 1.203 72 Q HN 0.529 nan 8.270 nan 0.000 0.415 73 L N 0.000 121.115 121.223 -0.179 0.000 2.949 73 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 73 L CA 0.000 54.743 54.840 -0.161 0.000 0.813 73 L CB 0.000 41.891 42.059 -0.281 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502