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 1vox_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.294 176.300 -0.010 0.000 0.893 8 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 8 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 9 N N 0.881 119.574 118.700 -0.012 0.000 4.088 9 N HA -0.169 4.571 4.740 -0.000 0.000 0.318 9 N C -1.696 173.808 175.510 -0.009 0.000 2.184 9 N CA 0.771 53.815 53.050 -0.011 0.000 3.032 9 N CB -0.014 38.469 38.487 -0.007 0.000 0.280 9 N HN 0.422 nan 8.380 nan 0.000 0.793 10 L N 1.505 122.722 121.223 -0.010 0.000 2.545 10 L HA 0.310 4.650 4.340 -0.000 0.000 0.258 10 L C 0.772 177.642 176.870 -0.000 0.000 0.942 10 L CA -0.313 54.525 54.840 -0.004 0.000 0.855 10 L CB 2.083 44.138 42.059 -0.008 0.000 1.374 10 L HN 0.653 nan 8.230 nan 0.000 0.411 11 S N 2.185 117.889 115.700 0.007 0.000 2.421 11 S HA 0.080 4.550 4.470 -0.000 0.000 0.224 11 S C 1.436 176.048 174.600 0.021 0.000 1.035 11 S CA 0.828 59.034 58.200 0.011 0.000 0.953 11 S CB 0.234 63.440 63.200 0.009 0.000 0.810 11 S HN 0.750 nan 8.310 nan 0.000 0.497 12 A N 0.930 123.767 122.820 0.028 0.000 2.258 12 A HA 0.250 4.570 4.320 -0.000 0.000 0.206 12 A C 1.557 179.188 177.584 0.078 0.000 1.222 12 A CA 0.309 52.373 52.037 0.045 0.000 0.822 12 A CB -0.627 18.399 19.000 0.044 0.000 0.804 12 A HN 0.480 nan 8.150 nan 0.000 0.483 13 L N -1.412 119.844 121.223 0.055 0.000 2.558 13 L HA 0.003 4.343 4.340 -0.000 0.000 0.225 13 L C 2.199 179.114 176.870 0.076 0.000 1.128 13 L CA 0.572 55.445 54.840 0.055 0.000 0.868 13 L CB -0.210 41.831 42.059 -0.031 0.000 1.006 13 L HN 0.564 nan 8.230 nan 0.000 0.454 14 K N 0.349 120.783 120.400 0.056 0.000 1.969 14 K HA -0.269 4.051 4.320 -0.000 0.000 0.223 14 K C 2.200 178.836 176.600 0.060 0.000 1.048 14 K CA 1.479 57.793 56.287 0.044 0.000 0.983 14 K CB -0.241 32.276 32.500 0.029 0.000 0.738 14 K HN 0.052 nan 8.250 nan 0.000 0.446 15 R N 0.066 120.599 120.500 0.055 0.000 2.193 15 R HA -0.159 4.181 4.340 -0.000 0.000 0.229 15 R C 2.236 178.575 176.300 0.065 0.000 1.110 15 R CA 1.323 57.448 56.100 0.042 0.000 0.988 15 R CB -0.578 29.733 30.300 0.017 0.000 0.871 15 R HN 0.511 nan 8.270 nan 0.000 0.458 16 H N 0.937 120.007 119.070 -0.001 0.000 2.326 16 H HA 0.018 4.574 4.556 -0.000 0.000 0.301 16 H C 0.402 175.730 175.328 -0.000 0.000 1.081 16 H CA 1.246 57.294 56.048 -0.000 0.000 1.334 16 H CB 0.097 29.859 29.762 -0.000 0.000 1.385 16 H HN 0.033 nan 8.280 nan 0.000 0.504 17 R N 1.342 121.964 120.500 0.203 0.000 4.739 17 R HA 0.016 4.356 4.340 -0.000 0.000 0.203 17 R C 0.797 177.142 176.300 0.074 0.000 2.125 17 R CA 0.216 56.381 56.100 0.108 0.000 1.743 17 R CB 0.129 30.454 30.300 0.042 0.000 1.271 17 R HN 0.588 nan 8.270 nan 0.000 0.746 18 Q N -1.806 118.039 119.800 0.076 0.000 2.398 18 Q HA -0.010 4.330 4.340 -0.000 0.000 0.238 18 Q C 1.581 177.597 176.000 0.027 0.000 0.761 18 Q CA 0.396 56.222 55.803 0.038 0.000 0.960 18 Q CB 0.529 29.282 28.738 0.025 0.000 1.288 18 Q HN 0.355 nan 8.270 nan 0.000 0.503 19 S N 1.222 116.936 115.700 0.024 0.000 2.507 19 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 19 S C 1.779 176.392 174.600 0.020 0.000 0.988 19 S CA 0.448 58.652 58.200 0.006 0.000 0.944 19 S CB -0.172 63.013 63.200 -0.025 0.000 0.762 19 S HN 0.321 nan 8.310 nan 0.000 0.526 20 L N 0.881 122.128 121.223 0.039 0.000 2.017 20 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 20 L C 1.531 178.414 176.870 0.021 0.000 1.073 20 L CA 1.523 56.384 54.840 0.035 0.000 0.745 20 L CB -0.165 41.918 42.059 0.040 0.000 0.894 20 L HN 0.216 nan 8.230 nan 0.000 0.432 21 K N -0.988 119.422 120.400 0.018 0.000 2.576 21 K HA 0.093 4.413 4.320 -0.000 0.000 0.209 21 K C 1.266 177.871 176.600 0.008 0.000 1.049 21 K CA -0.208 56.086 56.287 0.012 0.000 1.140 21 K CB 0.471 32.977 32.500 0.011 0.000 0.871 21 K HN 0.234 nan 8.250 nan 0.000 0.479 22 R N 0.668 121.172 120.500 0.007 0.000 2.087 22 R HA 0.073 4.413 4.340 -0.000 0.000 0.216 22 R C 1.731 178.032 176.300 0.002 0.000 1.114 22 R CA 0.694 56.796 56.100 0.003 0.000 1.002 22 R CB 0.280 30.579 30.300 -0.001 0.000 0.903 22 R HN -0.088 nan 8.270 nan 0.000 0.445 23 R N 1.083 121.584 120.500 0.003 0.000 2.285 23 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 23 R C 1.953 178.255 176.300 0.003 0.000 1.068 23 R CA 0.358 56.460 56.100 0.003 0.000 1.004 23 R CB -0.692 29.610 30.300 0.004 0.000 0.873 23 R HN 0.211 nan 8.270 nan 0.000 0.467 24 L N 0.263 121.489 121.223 0.004 0.000 1.997 24 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 24 L C 2.106 178.978 176.870 0.003 0.000 1.074 24 L CA 2.121 56.963 54.840 0.004 0.000 0.763 24 L CB -0.267 41.794 42.059 0.004 0.000 0.890 24 L HN 0.079 nan 8.230 nan 0.000 0.434 25 R N -0.989 119.512 120.500 0.002 0.000 2.173 25 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 25 R C 2.084 178.385 176.300 0.002 0.000 1.035 25 R CA 0.645 56.746 56.100 0.002 0.000 1.004 25 R CB -0.219 30.082 30.300 0.001 0.000 0.917 25 R HN 0.453 nan 8.270 nan 0.000 0.462 26 N N 1.148 119.849 118.700 0.002 0.000 2.036 26 N HA -0.239 4.501 4.740 -0.000 0.000 0.195 26 N C 1.414 176.925 175.510 0.003 0.000 1.037 26 N CA 1.571 54.622 53.050 0.002 0.000 0.855 26 N CB -0.271 38.217 38.487 0.001 0.000 1.033 26 N HN 0.078 nan 8.380 nan 0.000 0.423 27 K N 1.334 121.735 120.400 0.003 0.000 2.052 27 K HA -0.154 4.166 4.320 -0.000 0.000 0.215 27 K C 1.819 178.421 176.600 0.003 0.000 1.053 27 K CA 1.929 58.218 56.287 0.003 0.000 0.934 27 K CB -0.782 31.720 32.500 0.003 0.000 0.717 27 K HN 0.189 nan 8.250 nan 0.000 0.450 28 A N 0.440 123.262 122.820 0.003 0.000 1.933 28 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 28 A C 1.924 179.509 177.584 0.003 0.000 1.175 28 A CA 2.018 54.056 52.037 0.003 0.000 0.628 28 A CB -0.476 18.526 19.000 0.003 0.000 0.814 28 A HN 0.471 nan 8.150 nan 0.000 0.444 29 K N 0.037 120.439 120.400 0.004 0.000 1.985 29 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 29 K C 2.008 178.611 176.600 0.005 0.000 1.047 29 K CA 1.865 58.154 56.287 0.004 0.000 0.932 29 K CB -0.241 32.262 32.500 0.005 0.000 0.716 29 K HN 0.385 nan 8.250 nan 0.000 0.439 30 K N 0.933 121.336 120.400 0.005 0.000 2.148 30 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 30 K C 2.397 179.000 176.600 0.004 0.000 1.050 30 K CA 1.426 57.716 56.287 0.005 0.000 0.942 30 K CB -0.099 32.404 32.500 0.005 0.000 0.724 30 K HN 0.207 nan 8.250 nan 0.000 0.446 31 S N 1.352 117.054 115.700 0.003 0.000 2.359 31 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 31 S C 2.339 176.941 174.600 0.003 0.000 1.035 31 S CA 1.164 59.365 58.200 0.003 0.000 1.018 31 S CB -0.547 62.655 63.200 0.003 0.000 0.876 31 S HN 0.298 nan 8.310 nan 0.000 0.448 32 A N 1.987 124.809 122.820 0.003 0.000 1.902 32 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 32 A C 2.258 179.844 177.584 0.003 0.000 1.181 32 A CA 1.496 53.534 52.037 0.003 0.000 0.623 32 A CB -0.883 18.119 19.000 0.003 0.000 0.818 32 A HN 0.609 nan 8.150 nan 0.000 0.443 33 I N -0.393 120.179 120.570 0.004 0.000 2.127 33 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 33 I C 2.465 178.584 176.117 0.003 0.000 1.075 33 I CA 1.913 63.215 61.300 0.004 0.000 1.334 33 I CB -0.404 37.599 38.000 0.005 0.000 1.040 33 I HN 0.292 nan 8.210 nan 0.000 0.405 34 K N 0.499 120.900 120.400 0.003 0.000 2.020 34 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 34 K C 2.051 178.652 176.600 0.002 0.000 1.050 34 K CA 2.213 58.501 56.287 0.002 0.000 0.929 34 K CB -0.654 31.847 32.500 0.002 0.000 0.714 34 K HN 0.286 nan 8.250 nan 0.000 0.443 35 T N 1.650 116.205 114.554 0.002 0.000 2.803 35 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 35 T C 1.619 176.319 174.700 0.001 0.000 1.052 35 T CA 1.040 63.141 62.100 0.001 0.000 1.136 35 T CB -0.096 68.773 68.868 0.002 0.000 0.864 35 T HN 0.119 nan 8.240 nan 0.000 0.467 36 L N 0.507 121.730 121.223 0.001 0.000 2.591 36 L HA 0.182 4.522 4.340 -0.000 0.000 0.228 36 L C 1.974 178.844 176.870 0.001 0.000 1.133 36 L CA 0.351 55.192 54.840 0.001 0.000 0.880 36 L CB 0.019 42.079 42.059 0.002 0.000 1.033 36 L HN 0.172 nan 8.230 nan 0.000 0.450 37 S N -1.037 114.663 115.700 0.001 0.000 2.512 37 S HA 0.076 4.546 4.470 -0.000 0.000 0.216 37 S C 1.646 176.246 174.600 -0.000 0.000 1.006 37 S CA -0.165 58.035 58.200 0.000 0.000 0.915 37 S CB 0.461 63.661 63.200 0.000 0.000 0.824 37 S HN 0.291 nan 8.310 nan 0.000 0.497 38 K N 1.728 122.128 120.400 0.000 0.000 1.973 38 K HA 0.018 4.338 4.320 -0.000 0.000 0.210 38 K C 0.114 176.714 176.600 -0.000 0.000 1.045 38 K CA 0.796 57.083 56.287 0.000 0.000 0.937 38 K CB -0.073 32.427 32.500 0.000 0.000 0.721 38 K HN 0.074 nan 8.250 nan 0.000 0.438 39 K N 0.940 121.340 120.400 -0.000 0.000 2.395 39 K HA 0.066 4.386 4.320 -0.000 0.000 0.283 39 K C 0.184 176.783 176.600 -0.001 0.000 1.068 39 K CA 0.497 56.784 56.287 -0.000 0.000 1.039 39 K CB 1.084 33.584 32.500 -0.000 0.000 0.924 39 K HN 0.367 nan 8.250 nan 0.000 0.468 40 A N 1.675 124.494 122.820 -0.001 0.000 2.025 40 A HA 0.083 4.403 4.320 -0.000 0.000 0.162 40 A C 0.864 178.448 177.584 -0.001 0.000 1.995 40 A CA 0.119 52.156 52.037 -0.001 0.000 1.547 40 A CB 0.435 19.434 19.000 -0.001 0.000 1.629 40 A HN 0.326 nan 8.150 nan 0.000 0.309 41 V N -0.595 119.318 119.914 -0.001 0.000 3.161 41 V HA 0.053 4.173 4.120 -0.000 0.000 0.228 41 V C 2.025 178.118 176.094 -0.001 0.000 1.415 41 V CA 1.133 63.432 62.300 -0.001 0.000 1.285 41 V CB 0.083 31.905 31.823 -0.001 0.000 1.100 41 V HN 0.516 nan 8.190 nan 0.000 0.478 42 Q N 0.585 120.385 119.800 -0.001 0.000 2.135 42 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 42 Q C 1.827 177.827 176.000 -0.000 0.000 0.981 42 Q CA 1.769 57.572 55.803 -0.001 0.000 0.856 42 Q CB -0.070 28.668 28.738 -0.000 0.000 0.902 42 Q HN 0.610 nan 8.270 nan 0.000 0.425 43 L N -0.070 121.152 121.223 -0.000 0.000 2.627 43 L HA 0.116 4.456 4.340 -0.000 0.000 0.233 43 L C 1.085 177.955 176.870 -0.000 0.000 1.144 43 L CA 0.225 55.065 54.840 -0.000 0.000 0.892 43 L CB 0.052 42.111 42.059 -0.000 0.000 1.039 43 L HN 0.192 nan 8.230 nan 0.000 0.442 44 A N -1.116 121.704 122.820 -0.001 0.000 2.594 44 A HA 0.095 4.415 4.320 -0.000 0.000 0.287 44 A C 1.731 179.314 177.584 -0.001 0.000 1.227 44 A CA -0.320 51.717 52.037 -0.001 0.000 0.952 44 A CB 0.184 19.184 19.000 -0.001 0.000 1.161 44 A HN 0.333 nan 8.150 nan 0.000 0.524 45 Q N 0.547 120.346 119.800 -0.001 0.000 1.993 45 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 45 Q C 1.566 177.566 176.000 -0.000 0.000 0.984 45 Q CA 2.353 58.155 55.803 -0.001 0.000 0.837 45 Q CB -0.056 28.681 28.738 -0.000 0.000 0.902 45 Q HN 0.782 nan 8.270 nan 0.000 0.423 46 E N -1.368 118.832 120.200 -0.000 0.000 2.028 46 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 46 E C 0.625 177.224 176.600 -0.000 0.000 0.984 46 E CA 0.793 57.193 56.400 -0.000 0.000 0.800 46 E CB 0.184 29.884 29.700 -0.000 0.000 0.758 46 E HN 0.540 nan 8.360 nan 0.000 0.448 47 G N 0.983 109.783 108.800 -0.000 0.000 2.767 47 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.228 47 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.228 47 G C -0.570 174.330 174.900 -0.000 0.000 1.271 47 G CA -0.739 44.361 45.100 -0.001 0.000 1.029 47 G HN -0.094 nan 8.290 nan 0.000 0.543 48 K N -0.163 120.236 120.400 -0.000 0.000 2.118 48 K HA 0.739 5.059 4.320 -0.000 0.000 0.264 48 K C 0.948 177.548 176.600 -0.001 0.000 1.000 48 K CA 0.223 56.510 56.287 -0.000 0.000 0.929 48 K CB 1.865 34.365 32.500 -0.000 0.000 1.021 48 K HN 0.415 nan 8.250 nan 0.000 0.463 49 A N 1.304 124.124 122.820 -0.000 0.000 1.999 49 A HA 0.033 4.353 4.320 -0.000 0.000 0.190 49 A C 1.389 178.972 177.584 -0.000 0.000 1.737 49 A CA -0.191 51.846 52.037 -0.001 0.000 1.257 49 A CB -0.041 18.959 19.000 -0.001 0.000 1.401 49 A HN 0.840 nan 8.150 nan 0.000 0.430 50 E N 0.725 120.925 120.200 -0.000 0.000 2.279 50 E HA -0.276 4.074 4.350 -0.000 0.000 0.205 50 E C 1.288 177.888 176.600 -0.000 0.000 1.028 50 E CA 1.746 58.146 56.400 -0.000 0.000 0.830 50 E CB -0.045 29.655 29.700 -0.000 0.000 0.736 50 E HN 0.911 nan 8.360 nan 0.000 0.478 51 E N -1.935 118.265 120.200 -0.000 0.000 2.603 51 E HA 0.257 4.607 4.350 -0.000 0.000 0.224 51 E C 1.628 178.228 176.600 -0.000 0.000 0.896 51 E CA 0.451 56.850 56.400 -0.000 0.000 1.224 51 E CB 0.252 29.952 29.700 -0.000 0.000 1.206 51 E HN 0.105 nan 8.360 nan 0.000 0.576 52 A N 1.948 124.768 122.820 -0.001 0.000 2.070 52 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 52 A C 2.222 179.805 177.584 -0.001 0.000 1.159 52 A CA 1.259 53.295 52.037 -0.001 0.000 0.656 52 A CB -0.538 18.462 19.000 -0.001 0.000 0.800 52 A HN 0.266 nan 8.150 nan 0.000 0.453 53 L N -1.947 119.275 121.223 -0.001 0.000 2.313 53 L HA 0.208 4.548 4.340 -0.000 0.000 0.214 53 L C 1.848 178.718 176.870 -0.001 0.000 1.119 53 L CA 1.871 56.711 54.840 -0.001 0.000 0.809 53 L CB -0.862 41.196 42.059 -0.001 0.000 0.933 53 L HN 0.107 nan 8.230 nan 0.000 0.449 54 K N 1.097 121.496 120.400 -0.001 0.000 2.362 54 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 54 K C 1.803 178.403 176.600 -0.000 0.000 1.046 54 K CA 0.978 57.265 56.287 -0.000 0.000 0.952 54 K CB -0.470 32.030 32.500 -0.000 0.000 0.753 54 K HN 0.435 nan 8.250 nan 0.000 0.466 55 I N 0.589 121.159 120.570 -0.001 0.000 2.700 55 I HA -0.245 3.925 4.170 -0.000 0.000 0.261 55 I C 2.219 178.335 176.117 -0.001 0.000 1.219 55 I CA 0.528 61.827 61.300 -0.001 0.000 1.463 55 I CB -0.365 37.635 38.000 -0.001 0.000 1.092 55 I HN 0.310 nan 8.210 nan 0.000 0.452 56 M N 1.074 120.673 119.600 -0.001 0.000 2.195 56 M HA -0.227 4.253 4.480 -0.000 0.000 0.260 56 M C 1.772 178.071 176.300 -0.002 0.000 1.066 56 M CA 2.171 57.469 55.300 -0.002 0.000 1.089 56 M CB -0.416 32.183 32.600 -0.002 0.000 1.377 56 M HN 0.243 nan 8.290 nan 0.000 0.411 57 R N -2.142 118.357 120.500 -0.001 0.000 2.556 57 R HA 0.056 4.396 4.340 -0.000 0.000 0.276 57 R C 1.654 177.954 176.300 0.001 0.000 0.931 57 R CA 0.014 56.114 56.100 0.000 0.000 1.061 57 R CB 0.198 30.499 30.300 0.001 0.000 1.432 57 R HN 0.044 nan 8.270 nan 0.000 0.547 58 K N 1.298 121.698 120.400 0.001 0.000 2.211 58 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 58 K C 1.377 177.978 176.600 0.001 0.000 1.050 58 K CA 1.579 57.867 56.287 0.001 0.000 0.945 58 K CB 0.194 32.695 32.500 0.001 0.000 0.732 58 K HN 0.173 nan 8.250 nan 0.000 0.451 59 A N -0.629 122.192 122.820 0.000 0.000 2.287 59 A HA 0.130 4.450 4.320 -0.000 0.000 0.214 59 A C 1.834 179.418 177.584 0.000 0.000 1.228 59 A CA 0.210 52.247 52.037 0.000 0.000 0.939 59 A CB -0.218 18.781 19.000 -0.001 0.000 0.992 59 A HN 0.403 nan 8.150 nan 0.000 0.502 60 E N 0.248 120.448 120.200 -0.000 0.000 2.047 60 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 60 E C 1.981 178.582 176.600 0.003 0.000 0.987 60 E CA 1.387 57.787 56.400 -0.000 0.000 0.799 60 E CB -0.172 29.527 29.700 -0.001 0.000 0.752 60 E HN 0.445 nan 8.360 nan 0.000 0.449 61 S N 0.172 115.875 115.700 0.004 0.000 2.440 61 S HA -0.129 4.341 4.470 -0.000 0.000 0.238 61 S C 2.011 176.616 174.600 0.008 0.000 1.010 61 S CA 0.809 59.013 58.200 0.006 0.000 0.972 61 S CB -0.392 62.811 63.200 0.005 0.000 0.774 61 S HN 0.338 nan 8.310 nan 0.000 0.501 62 L N 0.250 121.477 121.223 0.007 0.000 2.021 62 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 62 L C 0.875 177.752 176.870 0.012 0.000 1.074 62 L CA 1.349 56.193 54.840 0.008 0.000 0.760 62 L CB -0.373 41.689 42.059 0.005 0.000 0.889 62 L HN 0.381 nan 8.230 nan 0.000 0.433 63 I N -1.723 118.855 120.570 0.013 0.000 2.900 63 I HA 0.154 4.324 4.170 -0.000 0.000 0.331 63 I C -0.433 175.699 176.117 0.026 0.000 1.427 63 I CA 0.032 61.345 61.300 0.022 0.000 0.836 63 I CB 0.434 38.446 38.000 0.020 0.000 2.115 63 I HN 0.044 nan 8.210 nan 0.000 0.578 64 D N 0.302 120.717 120.400 0.025 0.000 1.979 64 D HA 0.005 4.645 4.640 -0.000 0.000 0.399 64 D C 1.534 177.851 176.300 0.028 0.000 1.016 64 D CA 0.104 54.120 54.000 0.027 0.000 0.928 64 D CB 0.947 41.754 40.800 0.012 0.000 1.739 64 D HN 0.177 nan 8.370 nan 0.000 0.537 65 K N 1.487 121.900 120.400 0.021 0.000 1.993 65 K HA 0.139 4.459 4.320 -0.000 0.000 0.220 65 K C 0.578 177.190 176.600 0.019 0.000 1.028 65 K CA 0.966 57.263 56.287 0.017 0.000 0.994 65 K CB -0.006 32.501 32.500 0.012 0.000 0.788 65 K HN -0.040 nan 8.250 nan 0.000 0.445 66 A N 0.295 123.124 122.820 0.016 0.000 2.798 66 A HA 0.520 4.840 4.320 -0.000 0.000 0.316 66 A C -0.235 177.359 177.584 0.017 0.000 1.506 66 A CA 0.196 52.241 52.037 0.013 0.000 1.162 66 A CB 0.190 19.195 19.000 0.008 0.000 1.138 66 A HN 0.513 nan 8.150 nan 0.000 0.532 67 A N 2.360 125.195 122.820 0.025 0.000 2.524 67 A HA 0.334 4.654 4.320 -0.000 0.000 0.267 67 A C 0.757 178.350 177.584 0.015 0.000 0.881 67 A CA -0.137 51.921 52.037 0.034 0.000 1.077 67 A CB -0.069 18.972 19.000 0.070 0.000 1.220 67 A HN 0.568 nan 8.150 nan 0.000 0.488 68 K N 0.116 120.510 120.400 -0.010 0.000 2.469 68 K HA 0.241 4.561 4.320 -0.000 0.000 0.201 68 K C 1.318 177.875 176.600 -0.070 0.000 1.028 68 K CA 0.674 56.930 56.287 -0.051 0.000 1.170 68 K CB -0.006 32.479 32.500 -0.026 0.000 0.874 68 K HN 0.483 nan 8.250 nan 0.000 0.507 69 G N -0.313 108.456 108.800 -0.052 0.000 2.543 69 G HA2 0.081 4.041 3.960 -0.000 0.000 0.221 69 G HA3 0.081 4.041 3.960 -0.000 0.000 0.221 69 G C -0.429 174.434 174.900 -0.062 0.000 1.902 69 G CA 0.120 45.192 45.100 -0.048 0.000 0.838 69 G HN 0.312 nan 8.290 nan 0.000 0.650 70 S N -2.142 113.535 115.700 -0.038 0.000 2.563 70 S HA 0.683 5.153 4.470 -0.000 0.000 0.279 70 S C -0.575 174.021 174.600 -0.006 0.000 1.155 70 S CA 0.168 58.348 58.200 -0.033 0.000 0.928 70 S CB 1.953 65.135 63.200 -0.031 0.000 1.107 70 S HN 0.393 nan 8.310 nan 0.000 0.462 71 T N 1.700 116.261 114.554 0.012 0.000 3.579 71 T HA 0.379 4.729 4.350 -0.000 0.000 0.182 71 T C 0.515 175.235 174.700 0.034 0.000 0.819 71 T CA 0.116 62.230 62.100 0.024 0.000 0.959 71 T CB -0.344 68.545 68.868 0.036 0.000 1.037 71 T HN 0.522 nan 8.240 nan 0.000 0.303 72 L N -1.300 119.962 121.223 0.065 0.000 2.824 72 L HA 0.381 4.721 4.340 -0.000 0.000 0.284 72 L C 0.679 177.626 176.870 0.128 0.000 1.031 72 L CA 0.056 54.935 54.840 0.065 0.000 1.226 72 L CB 0.198 42.280 42.059 0.039 0.000 2.283 72 L HN 0.498 nan 8.230 nan 0.000 0.569 73 H N 1.314 120.381 119.070 -0.004 0.000 1.452 73 H HA -0.340 4.216 4.556 -0.000 0.000 0.090 73 H C 1.059 176.386 175.328 -0.003 0.000 2.899 73 H CA 1.541 57.587 56.048 -0.003 0.000 1.901 73 H CB -0.353 29.407 29.762 -0.004 0.000 2.257 73 H HN 0.190 nan 8.280 nan 0.000 0.961 74 K N -3.090 117.195 120.400 -0.192 0.000 10.248 74 K HA -0.302 4.018 4.320 -0.000 0.000 0.479 74 K C 0.546 177.039 176.600 -0.177 0.000 0.461 74 K CA 1.870 58.076 56.287 -0.136 0.000 1.712 74 K CB -1.412 31.080 32.500 -0.014 0.000 0.800 74 K HN 0.658 nan 8.250 nan 0.000 1.182 75 N N 0.924 119.564 118.700 -0.100 0.000 2.320 75 N HA 0.263 5.003 4.740 -0.000 0.000 0.237 75 N C -0.103 175.361 175.510 -0.077 0.000 1.129 75 N CA 0.725 53.728 53.050 -0.080 0.000 0.854 75 N CB 1.073 39.534 38.487 -0.043 0.000 1.083 75 N HN 0.427 nan 8.380 nan 0.000 0.504 76 A N -0.055 122.696 122.820 -0.114 0.000 2.507 76 A HA 0.565 4.885 4.320 -0.000 0.000 0.270 76 A C 0.955 178.488 177.584 -0.086 0.000 1.318 76 A CA -0.108 51.885 52.037 -0.073 0.000 0.924 76 A CB 0.257 19.237 19.000 -0.035 0.000 1.061 76 A HN 0.146 nan 8.150 nan 0.000 0.516 77 A N -1.730 121.024 122.820 -0.109 0.000 3.066 77 A HA 0.656 4.976 4.320 -0.000 0.000 0.194 77 A C 0.434 177.975 177.584 -0.071 0.000 0.972 77 A CA 0.805 52.790 52.037 -0.086 0.000 1.183 77 A CB -0.492 18.439 19.000 -0.115 0.000 1.269 77 A HN 1.398 nan 8.150 nan 0.000 0.567 78 A N -0.576 122.210 122.820 -0.056 0.000 1.583 78 A HA 0.222 4.542 4.320 -0.000 0.000 0.191 78 A C 1.527 179.091 177.584 -0.032 0.000 2.021 78 A CA 0.849 52.861 52.037 -0.043 0.000 1.623 78 A CB -0.419 18.552 19.000 -0.049 0.000 1.582 78 A HN 0.354 nan 8.150 nan 0.000 0.283 79 R N 0.397 120.877 120.500 -0.033 0.000 2.126 79 R HA -0.121 4.219 4.340 -0.000 0.000 0.224 79 R C 2.059 178.348 176.300 -0.018 0.000 1.128 79 R CA 1.884 57.970 56.100 -0.024 0.000 0.895 79 R CB -0.294 29.993 30.300 -0.022 0.000 0.817 79 R HN 0.306 nan 8.270 nan 0.000 0.435 80 R N 1.236 121.725 120.500 -0.017 0.000 2.139 80 R HA -0.131 4.209 4.340 -0.000 0.000 0.243 80 R C 2.131 178.424 176.300 -0.012 0.000 1.145 80 R CA 1.399 57.492 56.100 -0.013 0.000 0.976 80 R CB -0.511 29.783 30.300 -0.011 0.000 0.866 80 R HN 0.438 nan 8.270 nan 0.000 0.449 81 K N 0.643 121.033 120.400 -0.016 0.000 1.977 81 K HA -0.139 4.181 4.320 -0.000 0.000 0.218 81 K C 2.062 178.655 176.600 -0.011 0.000 1.051 81 K CA 2.221 58.500 56.287 -0.014 0.000 0.953 81 K CB -0.342 32.147 32.500 -0.018 0.000 0.727 81 K HN 0.283 nan 8.250 nan 0.000 0.445 82 S N 0.838 116.531 115.700 -0.012 0.000 2.507 82 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 82 S C 1.774 176.369 174.600 -0.008 0.000 0.988 82 S CA 0.545 58.739 58.200 -0.010 0.000 0.944 82 S CB -0.102 63.091 63.200 -0.011 0.000 0.762 82 S HN 0.212 nan 8.310 nan 0.000 0.526 83 R N 0.819 121.314 120.500 -0.009 0.000 2.043 83 R HA 0.302 4.642 4.340 -0.000 0.000 0.221 83 R C 2.301 178.598 176.300 -0.006 0.000 1.196 83 R CA 1.119 57.215 56.100 -0.007 0.000 0.949 83 R CB -0.788 29.507 30.300 -0.008 0.000 0.838 83 R HN 0.315 nan 8.270 nan 0.000 0.446 84 L N 0.764 121.984 121.223 -0.006 0.000 2.129 84 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 84 L C 2.552 179.419 176.870 -0.004 0.000 1.087 84 L CA 1.331 56.168 54.840 -0.005 0.000 0.757 84 L CB -0.322 41.735 42.059 -0.005 0.000 0.896 84 L HN 0.334 nan 8.230 nan 0.000 0.434 85 M N -1.383 118.214 119.600 -0.005 0.000 2.476 85 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 85 M C 2.214 178.511 176.300 -0.004 0.000 1.079 85 M CA 1.285 56.583 55.300 -0.005 0.000 1.104 85 M CB -0.059 32.538 32.600 -0.005 0.000 1.409 85 M HN 0.164 nan 8.290 nan 0.000 0.467 86 R N -0.188 120.309 120.500 -0.004 0.000 2.279 86 R HA 0.068 4.408 4.340 -0.000 0.000 0.195 86 R C 1.689 177.987 176.300 -0.003 0.000 0.905 86 R CA 0.180 56.278 56.100 -0.004 0.000 1.044 86 R CB 0.409 30.706 30.300 -0.004 0.000 1.056 86 R HN 0.135 nan 8.270 nan 0.000 0.535 87 K N 0.281 120.679 120.400 -0.004 0.000 2.281 87 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 87 K C 1.251 177.850 176.600 -0.003 0.000 1.046 87 K CA 1.528 57.813 56.287 -0.003 0.000 0.938 87 K CB 0.257 32.755 32.500 -0.003 0.000 0.737 87 K HN 0.159 nan 8.250 nan 0.000 0.458 88 V N -2.444 117.468 119.914 -0.003 0.000 3.214 88 V HA 0.269 4.389 4.120 -0.000 0.000 0.330 88 V C 1.199 177.292 176.094 -0.002 0.000 1.403 88 V CA -0.302 61.996 62.300 -0.002 0.000 1.143 88 V CB 0.388 32.210 31.823 -0.002 0.000 1.098 88 V HN -0.060 nan 8.190 nan 0.000 0.463 89 R N 1.262 121.761 120.500 -0.002 0.000 2.249 89 R HA 0.019 4.359 4.340 -0.000 0.000 0.230 89 R C 1.766 178.065 176.300 -0.002 0.000 1.121 89 R CA 1.719 57.817 56.100 -0.002 0.000 0.997 89 R CB -0.244 30.054 30.300 -0.002 0.000 0.867 89 R HN 0.747 nan 8.270 nan 0.000 0.465 90 Q N -1.482 118.317 119.800 -0.002 0.000 2.064 90 Q HA 0.217 4.557 4.340 -0.000 0.000 0.213 90 Q C -0.074 175.926 176.000 -0.001 0.000 0.779 90 Q CA -0.031 55.772 55.803 -0.001 0.000 1.032 90 Q CB 1.067 29.804 28.738 -0.001 0.000 1.203 90 Q HN 0.229 nan 8.270 nan 0.000 0.457 91 L N 0.094 121.316 121.223 -0.001 0.000 3.122 91 L HA 0.359 4.699 4.340 -0.000 0.000 0.274 91 L C 0.483 177.353 176.870 -0.001 0.000 1.222 91 L CA 0.313 55.152 54.840 -0.001 0.000 1.028 91 L CB 0.869 42.927 42.059 -0.001 0.000 1.386 91 L HN 0.077 nan 8.230 nan 0.000 0.578 92 L N -0.754 120.469 121.223 -0.001 0.000 3.584 92 L HA 0.202 4.542 4.340 -0.000 0.000 0.354 92 L C 0.672 177.541 176.870 -0.001 0.000 1.345 92 L CA 0.122 54.962 54.840 -0.001 0.000 0.970 92 L CB 0.700 42.758 42.059 -0.001 0.000 1.374 92 L HN 0.044 nan 8.230 nan 0.000 0.612 93 E N 0.575 120.774 120.200 -0.001 0.000 2.756 93 E HA 0.314 4.664 4.350 -0.000 0.000 0.192 93 E C 0.809 177.409 176.600 -0.001 0.000 1.022 93 E CA 0.315 56.715 56.400 -0.001 0.000 1.224 93 E CB 0.302 30.002 29.700 -0.001 0.000 1.252 93 E HN 0.189 nan 8.360 nan 0.000 0.494 94 A N 1.657 124.476 122.820 -0.001 0.000 2.484 94 A HA 0.433 4.753 4.320 -0.000 0.000 0.268 94 A C 0.316 177.900 177.584 -0.001 0.000 1.114 94 A CA 0.646 52.682 52.037 -0.001 0.000 0.780 94 A CB -0.638 18.362 19.000 -0.001 0.000 1.061 94 A HN 0.443 nan 8.150 nan 0.000 0.505 95 A N 2.056 124.876 122.820 -0.001 0.000 1.758 95 A HA 0.278 4.598 4.320 -0.000 0.000 0.226 95 A C 1.012 178.596 177.584 -0.001 0.000 1.327 95 A CA 1.286 53.323 52.037 -0.001 0.000 0.681 95 A CB -1.361 17.639 19.000 -0.000 0.000 1.173 95 A HN 2.812 nan 8.150 nan 0.000 0.234 96 G N 0.251 109.050 108.800 -0.001 0.000 2.899 96 G HA2 0.916 4.876 3.960 -0.000 0.000 0.137 96 G HA3 0.916 4.876 3.960 -0.000 0.000 0.137 96 G C 0.425 175.325 174.900 -0.001 0.000 1.198 96 G CA 1.354 46.454 45.100 -0.001 0.000 1.126 96 G HN 2.891 nan 8.290 nan 0.000 0.589 97 A N 0.518 123.338 122.820 -0.001 0.000 1.745 97 A HA 0.168 4.488 4.320 -0.000 0.000 0.374 97 A C -1.136 176.448 177.584 -0.000 0.000 0.861 97 A CA 0.575 52.611 52.037 -0.001 0.000 0.509 97 A CB -1.861 17.139 19.000 -0.000 0.000 2.176 97 A HN 0.957 nan 8.150 nan 0.000 0.304 98 P HA 0.189 nan 4.420 nan 0.000 0.278 98 P C 1.122 178.422 177.300 -0.000 0.000 1.268 98 P CA 0.185 63.285 63.100 -0.000 0.000 0.813 98 P CB 0.621 32.321 31.700 -0.000 0.000 1.180 99 L N -1.602 119.621 121.223 -0.000 0.000 2.526 99 L HA 0.147 4.487 4.340 -0.000 0.000 0.210 99 L C 2.352 179.222 176.870 0.000 0.000 1.048 99 L CA 0.332 55.172 54.840 -0.000 0.000 0.852 99 L CB 0.095 42.154 42.059 0.000 0.000 1.128 99 L HN 0.201 nan 8.230 nan 0.000 0.482 100 I N -0.897 119.673 120.570 0.000 0.000 3.313 100 I HA 0.282 4.452 4.170 -0.000 0.000 0.233 100 I C 0.941 177.059 176.117 0.000 0.000 1.050 100 I CA 0.594 61.894 61.300 0.000 0.000 1.499 100 I CB 0.015 38.015 38.000 0.000 0.000 1.373 100 I HN 0.213 nan 8.210 nan 0.000 0.458 101 G N -0.814 107.986 108.800 0.000 0.000 2.495 101 G HA2 0.577 4.537 3.960 -0.000 0.000 0.294 101 G HA3 0.577 4.537 3.960 -0.000 0.000 0.294 101 G C -1.293 173.607 174.900 -0.000 0.000 1.397 101 G CA 0.056 45.156 45.100 0.000 0.000 0.790 101 G HN 0.512 nan 8.290 nan 0.000 0.486 102 G N -2.328 106.472 108.800 -0.000 0.000 2.815 102 G HA2 0.668 4.628 3.960 -0.000 0.000 0.305 102 G HA3 0.668 4.628 3.960 -0.000 0.000 0.305 102 G C -0.111 174.789 174.900 -0.000 0.000 1.277 102 G CA 0.247 45.347 45.100 -0.000 0.000 0.795 102 G HN 1.817 nan 8.290 nan 0.000 0.528 103 G N -0.652 108.148 108.800 -0.001 0.000 5.253 103 G HA2 0.488 4.448 3.960 -0.000 0.000 0.238 103 G HA3 0.488 4.448 3.960 -0.000 0.000 0.238 103 G C -0.033 174.867 174.900 -0.001 0.000 0.867 103 G CA -0.062 45.038 45.100 -0.001 0.000 0.717 103 G HN 0.388 nan 8.290 nan 0.000 0.405 104 L N -0.528 120.694 121.223 -0.001 0.000 2.808 104 L HA 0.669 5.009 4.340 -0.000 0.000 0.222 104 L C 0.161 177.030 176.870 -0.002 0.000 2.023 104 L CA -0.849 53.990 54.840 -0.002 0.000 2.647 104 L CB 1.307 43.365 42.059 -0.002 0.000 2.689 104 L HN -0.009 nan 8.230 nan 0.000 0.616 105 S N 0.220 115.919 115.700 -0.002 0.000 2.653 105 S HA 0.770 5.240 4.470 -0.000 0.000 0.272 105 S C -0.730 173.869 174.600 -0.001 0.000 1.221 105 S CA -0.458 57.741 58.200 -0.002 0.000 1.149 105 S CB 1.336 64.535 63.200 -0.002 0.000 1.029 105 S HN 0.571 nan 8.310 nan 0.000 0.481 106 A N 0.000 122.819 122.820 -0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 106 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486