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 1wap_1_I DATA FIRST_RESID 8 DATA SEQUENCE DFVVIKAVED GVNVIGLTRG TDTKFHHSEK LDKGEVIIAQ FTEHTSAIKV DATA SEQUENCE RGEALIQTAY GEMKSEKK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.426 176.300 0.211 0.000 2.045 8 D CA 0.000 54.065 54.000 0.108 0.000 0.868 8 D CB 0.000 40.806 40.800 0.011 0.000 0.688 9 F N -0.394 119.577 119.950 0.035 0.000 2.643 9 F HA 0.811 5.334 4.527 -0.008 0.000 0.314 9 F C -1.157 174.592 175.800 -0.086 0.000 1.096 9 F CA -1.047 56.914 58.000 -0.065 0.000 0.953 9 F CB 0.870 39.834 39.000 -0.060 0.000 1.345 9 F HN 0.148 nan 8.300 nan 0.000 0.468 10 V N -0.106 119.895 119.914 0.145 0.000 2.769 10 V HA 0.873 4.976 4.120 -0.028 0.000 0.312 10 V C -1.266 174.933 176.094 0.174 0.000 1.061 10 V CA -1.059 61.276 62.300 0.058 0.000 0.931 10 V CB 1.250 33.035 31.823 -0.064 0.000 1.010 10 V HN 0.865 nan 8.190 nan 0.000 0.433 11 V N 5.237 125.232 119.914 0.135 0.000 2.370 11 V HA 0.572 4.675 4.120 -0.028 0.000 0.283 11 V C -0.232 175.885 176.094 0.039 0.000 1.023 11 V CA -0.219 62.144 62.300 0.105 0.000 0.857 11 V CB 1.197 33.098 31.823 0.131 0.000 0.985 11 V HN 0.811 nan 8.190 nan 0.000 0.443 12 I N 4.903 125.483 120.570 0.016 0.000 2.418 12 I HA 0.481 4.634 4.170 -0.028 0.000 0.287 12 I C -0.212 175.904 176.117 -0.002 0.000 1.008 12 I CA -0.406 60.895 61.300 0.000 0.000 1.104 12 I CB 1.787 39.778 38.000 -0.015 0.000 1.264 12 I HN 0.488 nan 8.210 nan 0.000 0.438 13 K N 5.621 126.021 120.400 0.001 0.000 2.307 13 K HA 0.754 5.057 4.320 -0.028 0.000 0.263 13 K C -0.548 176.049 176.600 -0.004 0.000 0.973 13 K CA -0.561 55.725 56.287 -0.001 0.000 0.846 13 K CB 1.532 34.034 32.500 0.002 0.000 1.100 13 K HN 0.721 nan 8.250 nan 0.000 0.438 14 A N 3.535 126.351 122.820 -0.007 0.000 2.450 14 A HA 0.204 4.507 4.320 -0.028 0.000 0.255 14 A C 0.564 178.145 177.584 -0.005 0.000 1.096 14 A CA -0.408 51.624 52.037 -0.008 0.000 0.778 14 A CB 0.765 19.759 19.000 -0.010 0.000 1.031 14 A HN 0.625 nan 8.150 nan 0.000 0.494 15 V N 2.246 122.157 119.914 -0.004 0.000 3.661 15 V HA 0.117 4.221 4.120 -0.028 0.000 0.271 15 V C 0.708 176.801 176.094 -0.002 0.000 1.315 15 V CA 1.386 63.685 62.300 -0.002 0.000 1.072 15 V CB -0.788 31.035 31.823 -0.000 0.000 0.830 15 V HN 1.012 nan 8.190 nan 0.000 0.443 16 E N -1.356 118.842 120.200 -0.004 0.000 2.433 16 E HA 0.376 4.710 4.350 -0.028 0.000 0.273 16 E C -1.572 175.025 176.600 -0.005 0.000 0.950 16 E CA -0.968 55.430 56.400 -0.004 0.000 0.796 16 E CB 1.476 31.175 29.700 -0.003 0.000 1.330 16 E HN -0.025 nan 8.360 nan 0.000 0.455 17 D N 0.053 120.450 120.400 -0.005 0.000 2.362 17 D HA 0.276 4.899 4.640 -0.028 0.000 0.242 17 D C 0.818 177.113 176.300 -0.008 0.000 1.132 17 D CA 1.489 55.485 54.000 -0.007 0.000 0.907 17 D CB 1.080 41.877 40.800 -0.005 0.000 1.195 17 D HN 0.853 nan 8.370 nan 0.000 0.429 18 G N 0.417 109.211 108.800 -0.011 0.000 2.176 18 G HA2 -0.243 3.700 3.960 -0.028 0.000 0.252 18 G HA3 -0.243 3.700 3.960 -0.028 0.000 0.252 18 G C 0.323 175.213 174.900 -0.018 0.000 1.024 18 G CA 0.058 45.149 45.100 -0.014 0.000 0.755 18 G HN 0.438 nan 8.290 nan 0.000 0.507 19 V N 0.058 119.961 119.914 -0.019 0.000 2.655 19 V HA 0.245 4.348 4.120 -0.028 0.000 0.300 19 V C 0.756 176.828 176.094 -0.036 0.000 1.044 19 V CA 0.242 62.528 62.300 -0.024 0.000 1.095 19 V CB 1.076 32.887 31.823 -0.021 0.000 0.952 19 V HN 0.489 nan 8.190 nan 0.000 0.485 20 N N 2.548 121.220 118.700 -0.046 0.000 2.372 20 N HA 0.556 5.279 4.740 -0.028 0.000 0.291 20 N C -1.109 174.347 175.510 -0.089 0.000 1.024 20 N CA -0.489 52.518 53.050 -0.072 0.000 0.873 20 N CB 2.064 40.505 38.487 -0.077 0.000 1.206 20 N HN 0.424 nan 8.380 nan 0.000 0.486 21 V N 3.666 123.520 119.914 -0.100 0.000 2.313 21 V HA 0.414 4.517 4.120 -0.028 0.000 0.278 21 V C -0.213 175.789 176.094 -0.153 0.000 1.017 21 V CA -0.555 61.681 62.300 -0.107 0.000 0.823 21 V CB 0.226 32.008 31.823 -0.068 0.000 1.010 21 V HN 0.582 nan 8.190 nan 0.000 0.443 22 I N 3.861 124.297 120.570 -0.224 0.000 2.354 22 I HA 0.621 4.774 4.170 -0.028 0.000 0.292 22 I C 0.889 176.803 176.117 -0.337 0.000 0.989 22 I CA -0.218 60.876 61.300 -0.343 0.000 1.188 22 I CB 1.775 39.433 38.000 -0.570 0.000 1.342 22 I HN 0.653 nan 8.210 nan 0.000 0.457 23 G N 6.613 115.187 108.800 -0.377 0.000 2.343 23 G HA2 0.598 4.542 3.960 -0.028 0.000 0.319 23 G HA3 0.598 4.542 3.960 -0.028 0.000 0.319 23 G C -0.934 173.717 174.900 -0.415 0.000 1.126 23 G CA -0.379 44.492 45.100 -0.382 0.000 0.889 23 G HN 0.228 nan 8.290 nan 0.000 0.457 24 L N 2.074 123.254 121.223 -0.072 0.000 2.309 24 L HA 0.433 4.756 4.340 -0.028 0.000 0.282 24 L C 1.270 178.321 176.870 0.302 0.000 1.036 24 L CA -0.731 54.184 54.840 0.125 0.000 0.806 24 L CB 1.484 43.610 42.059 0.113 0.000 1.220 24 L HN 0.684 nan 8.230 nan 0.000 0.429 25 T N 1.088 115.852 114.554 0.350 0.000 2.888 25 T HA 0.210 4.544 4.350 -0.028 0.000 0.301 25 T C 0.434 175.246 174.700 0.186 0.000 1.001 25 T CA -0.593 61.688 62.100 0.301 0.000 1.147 25 T CB 0.310 69.318 68.868 0.233 0.000 0.931 25 T HN 0.539 nan 8.240 nan 0.000 0.541 26 R N 1.890 122.477 120.500 0.145 0.000 2.491 26 R HA 0.508 4.831 4.340 -0.028 0.000 0.283 26 R C 0.770 177.103 176.300 0.056 0.000 1.072 26 R CA 0.968 57.116 56.100 0.079 0.000 1.048 26 R CB -0.348 29.970 30.300 0.030 0.000 0.983 26 R HN 1.157 nan 8.270 nan 0.000 0.450 27 G N 1.019 109.845 108.800 0.043 0.000 2.293 27 G HA2 -0.227 3.716 3.960 -0.028 0.000 0.282 27 G HA3 -0.227 3.716 3.960 -0.028 0.000 0.282 27 G C 0.458 175.380 174.900 0.036 0.000 1.299 27 G CA -0.129 44.990 45.100 0.032 0.000 1.018 27 G HN 0.560 nan 8.290 nan 0.000 0.478 28 T N -1.853 112.720 114.554 0.031 0.000 2.821 28 T HA 0.099 4.433 4.350 -0.028 0.000 0.267 28 T C 0.595 175.318 174.700 0.037 0.000 1.046 28 T CA 2.094 64.211 62.100 0.029 0.000 1.139 28 T CB -0.228 68.654 68.868 0.022 0.000 0.871 28 T HN 0.468 nan 8.240 nan 0.000 0.454 29 D N 1.532 121.960 120.400 0.046 0.000 2.253 29 D HA 0.460 5.083 4.640 -0.028 0.000 0.249 29 D C -0.670 175.677 176.300 0.079 0.000 1.049 29 D CA -0.085 53.948 54.000 0.055 0.000 0.929 29 D CB 1.504 42.337 40.800 0.055 0.000 1.176 29 D HN 0.144 nan 8.370 nan 0.000 0.437 30 T N 2.014 116.619 114.554 0.085 0.000 2.912 30 T HA 0.405 4.738 4.350 -0.028 0.000 0.326 30 T C -0.127 174.658 174.700 0.140 0.000 1.080 30 T CA -0.915 61.258 62.100 0.121 0.000 1.000 30 T CB 0.568 69.503 68.868 0.112 0.000 1.008 30 T HN 0.295 nan 8.240 nan 0.000 0.473 31 K N 1.269 121.781 120.400 0.186 0.000 2.480 31 K HA 0.686 4.989 4.320 -0.028 0.000 0.258 31 K C -1.214 175.609 176.600 0.372 0.000 0.990 31 K CA -1.092 55.315 56.287 0.200 0.000 0.857 31 K CB 1.322 33.886 32.500 0.106 0.000 1.384 31 K HN 0.067 nan 8.250 nan 0.000 0.446 32 F N 2.646 122.621 119.950 0.042 0.000 2.495 32 F HA 0.129 4.640 4.527 -0.026 0.000 0.365 32 F C 1.457 177.285 175.800 0.048 0.000 1.090 32 F CA -0.399 57.600 58.000 -0.003 0.000 1.235 32 F CB 0.197 39.181 39.000 -0.028 0.000 1.119 32 F HN 0.823 nan 8.300 nan 0.000 0.562 33 H N -0.804 118.398 119.070 0.220 0.000 2.885 33 H HA 0.274 4.811 4.556 -0.031 0.000 0.260 33 H C -0.386 175.058 175.328 0.193 0.000 0.985 33 H CA 0.148 56.297 56.048 0.167 0.000 1.210 33 H CB 0.252 30.094 29.762 0.133 0.000 1.466 33 H HN 0.577 nan 8.280 nan 0.000 0.493 34 H N -0.446 118.510 119.070 -0.190 0.000 3.140 34 H HA 0.470 5.013 4.556 -0.021 0.000 0.336 34 H C -1.761 173.469 175.328 -0.163 0.000 1.142 34 H CA -0.637 55.354 56.048 -0.094 0.000 1.308 34 H CB 1.860 31.615 29.762 -0.012 0.000 1.970 34 H HN 0.174 nan 8.280 nan 0.000 0.521 35 S N 3.266 118.555 115.700 -0.686 0.000 2.596 35 S HA 0.351 4.805 4.470 -0.028 0.000 0.318 35 S C -1.061 173.169 174.600 -0.615 0.000 1.097 35 S CA -0.666 57.243 58.200 -0.486 0.000 1.080 35 S CB 0.912 63.962 63.200 -0.250 0.000 0.991 35 S HN 0.611 nan 8.310 nan 0.000 0.471 36 E N 3.450 123.468 120.200 -0.304 0.000 2.146 36 E HA 0.296 4.629 4.350 -0.028 0.000 0.282 36 E C -0.574 175.978 176.600 -0.079 0.000 0.989 36 E CA -0.410 55.929 56.400 -0.102 0.000 0.799 36 E CB 0.792 30.543 29.700 0.086 0.000 1.088 36 E HN 0.508 nan 8.360 nan 0.000 0.397 37 K N 5.156 125.519 120.400 -0.061 0.000 2.234 37 K HA 0.318 4.621 4.320 -0.028 0.000 0.282 37 K C -0.888 175.698 176.600 -0.023 0.000 1.039 37 K CA -0.457 55.804 56.287 -0.044 0.000 0.928 37 K CB 0.521 32.998 32.500 -0.038 0.000 1.039 37 K HN 0.590 nan 8.250 nan 0.000 0.470 38 L N 3.944 125.154 121.223 -0.022 0.000 2.362 38 L HA 0.324 4.647 4.340 -0.028 0.000 0.275 38 L C -0.253 176.609 176.870 -0.013 0.000 0.998 38 L CA -0.939 53.892 54.840 -0.015 0.000 0.820 38 L CB 1.894 43.943 42.059 -0.017 0.000 1.270 38 L HN 0.668 nan 8.230 nan 0.000 0.415 39 D N 2.168 122.562 120.400 -0.010 0.000 2.388 39 D HA 0.137 4.760 4.640 -0.028 0.000 0.254 39 D C -0.056 176.239 176.300 -0.007 0.000 1.111 39 D CA -0.481 53.514 54.000 -0.008 0.000 0.993 39 D CB 1.490 42.286 40.800 -0.007 0.000 1.118 39 D HN 0.291 nan 8.370 nan 0.000 0.502 40 K N -0.140 120.257 120.400 -0.006 0.000 2.511 40 K HA 0.095 4.398 4.320 -0.028 0.000 0.280 40 K C 0.946 177.543 176.600 -0.005 0.000 1.008 40 K CA 1.016 57.300 56.287 -0.005 0.000 1.050 40 K CB -0.019 32.479 32.500 -0.004 0.000 0.889 40 K HN 0.633 nan 8.250 nan 0.000 0.484 41 G N 2.857 111.654 108.800 -0.004 0.000 2.241 41 G HA2 -0.273 3.670 3.960 -0.028 0.000 0.244 41 G HA3 -0.273 3.670 3.960 -0.028 0.000 0.244 41 G C -0.229 174.668 174.900 -0.005 0.000 0.998 41 G CA 0.252 45.350 45.100 -0.004 0.000 0.621 41 G HN 0.679 nan 8.290 nan 0.000 0.519 42 E N -0.114 120.082 120.200 -0.007 0.000 2.373 42 E HA 0.524 4.857 4.350 -0.028 0.000 0.263 42 E C -0.243 176.351 176.600 -0.009 0.000 1.073 42 E CA -0.245 56.150 56.400 -0.008 0.000 0.894 42 E CB 2.016 31.710 29.700 -0.009 0.000 1.008 42 E HN 0.158 nan 8.360 nan 0.000 0.420 43 V N 3.319 123.226 119.914 -0.012 0.000 2.656 43 V HA 0.449 4.553 4.120 -0.028 0.000 0.307 43 V C -0.442 175.640 176.094 -0.019 0.000 1.051 43 V CA -0.716 61.577 62.300 -0.013 0.000 0.893 43 V CB 1.757 33.572 31.823 -0.012 0.000 0.999 43 V HN 0.560 nan 8.190 nan 0.000 0.426 44 I N 4.679 125.237 120.570 -0.020 0.000 2.608 44 I HA 0.628 4.781 4.170 -0.028 0.000 0.295 44 I C -1.435 174.663 176.117 -0.032 0.000 1.049 44 I CA -0.806 60.477 61.300 -0.029 0.000 1.063 44 I CB 1.954 39.939 38.000 -0.024 0.000 1.248 44 I HN 0.552 nan 8.210 nan 0.000 0.424 45 I N 7.600 128.134 120.570 -0.059 0.000 2.382 45 I HA 0.627 4.780 4.170 -0.028 0.000 0.285 45 I C -0.232 175.832 176.117 -0.087 0.000 1.007 45 I CA -0.035 61.218 61.300 -0.079 0.000 1.142 45 I CB 1.641 39.522 38.000 -0.199 0.000 1.289 45 I HN 0.528 nan 8.210 nan 0.000 0.453 46 A N 5.808 128.605 122.820 -0.039 0.000 2.371 46 A HA 0.759 5.062 4.320 -0.028 0.000 0.311 46 A C -0.641 176.900 177.584 -0.071 0.000 1.068 46 A CA -0.628 51.366 52.037 -0.072 0.000 0.744 46 A CB 1.147 20.088 19.000 -0.097 0.000 1.239 46 A HN 0.654 nan 8.150 nan 0.000 0.435 47 Q N 0.406 120.173 119.800 -0.055 0.000 2.212 47 Q HA 0.506 4.830 4.340 -0.028 0.000 0.238 47 Q C -1.257 174.657 176.000 -0.143 0.000 0.955 47 Q CA -0.352 55.442 55.803 -0.017 0.000 0.906 47 Q CB 1.190 29.967 28.738 0.065 0.000 1.215 47 Q HN 0.653 nan 8.270 nan 0.000 0.478 48 F N 0.847 120.839 119.950 0.070 0.000 2.399 48 F HA 0.245 4.757 4.527 -0.025 0.000 0.342 48 F C 0.967 176.793 175.800 0.044 0.000 1.106 48 F CA 0.098 58.128 58.000 0.049 0.000 1.196 48 F CB 1.084 40.099 39.000 0.025 0.000 1.163 48 F HN 0.496 nan 8.300 nan 0.000 0.547 49 T N -1.246 113.439 114.554 0.219 0.000 2.696 49 T HA 0.359 4.692 4.350 -0.028 0.000 0.291 49 T C 0.621 175.350 174.700 0.049 0.000 1.095 49 T CA -0.761 61.408 62.100 0.115 0.000 1.026 49 T CB 1.201 70.131 68.868 0.103 0.000 1.390 49 T HN 0.376 nan 8.240 nan 0.000 0.513 50 E N -0.022 120.152 120.200 -0.044 0.000 2.160 50 E HA -0.071 4.263 4.350 -0.028 0.000 0.195 50 E C 1.509 177.876 176.600 -0.389 0.000 0.991 50 E CA 1.740 58.006 56.400 -0.223 0.000 0.810 50 E CB -0.392 29.108 29.700 -0.333 0.000 0.742 50 E HN 0.761 nan 8.360 nan 0.000 0.466 51 H N -1.408 117.658 119.070 -0.006 0.000 2.582 51 H HA 0.238 4.775 4.556 -0.032 0.000 0.269 51 H C -0.147 175.190 175.328 0.015 0.000 0.962 51 H CA 0.798 56.803 56.048 -0.070 0.000 1.230 51 H CB 0.842 30.464 29.762 -0.233 0.000 1.445 51 H HN -0.112 nan 8.280 nan 0.000 0.528 52 T N 0.115 114.793 114.554 0.206 0.000 2.809 52 T HA 0.203 4.536 4.350 -0.028 0.000 0.296 52 T C 0.503 175.399 174.700 0.326 0.000 1.015 52 T CA -0.425 61.866 62.100 0.319 0.000 0.954 52 T CB 1.278 70.337 68.868 0.317 0.000 0.950 52 T HN 0.289 nan 8.240 nan 0.000 0.450 53 S N 0.999 116.875 115.700 0.293 0.000 2.559 53 S HA 0.643 5.096 4.470 -0.028 0.000 0.226 53 S C 0.442 175.216 174.600 0.290 0.000 1.000 53 S CA -0.431 57.925 58.200 0.261 0.000 0.948 53 S CB 0.465 63.718 63.200 0.090 0.000 0.870 53 S HN 0.846 nan 8.310 nan 0.000 0.497 54 A N 0.917 123.955 122.820 0.364 0.000 2.547 54 A HA 0.785 5.089 4.320 -0.028 0.000 0.297 54 A C -1.328 176.387 177.584 0.218 0.000 1.056 54 A CA -0.696 51.543 52.037 0.337 0.000 0.688 54 A CB 1.087 20.185 19.000 0.164 0.000 1.282 54 A HN 0.390 nan 8.150 nan 0.000 0.400 55 I N 1.393 122.059 120.570 0.160 0.000 2.498 55 I HA 0.397 4.551 4.170 -0.028 0.000 0.290 55 I C -0.254 175.831 176.117 -0.054 0.000 1.032 55 I CA -0.442 60.834 61.300 -0.040 0.000 1.073 55 I CB 2.338 40.239 38.000 -0.165 0.000 1.251 55 I HN 0.596 nan 8.210 nan 0.000 0.426 56 K N 4.817 125.133 120.400 -0.139 0.000 2.221 56 K HA 0.702 5.006 4.320 -0.028 0.000 0.258 56 K C -1.288 175.238 176.600 -0.123 0.000 0.944 56 K CA -0.704 55.506 56.287 -0.130 0.000 0.823 56 K CB 2.592 34.961 32.500 -0.219 0.000 1.113 56 K HN 0.272 nan 8.250 nan 0.000 0.431 57 V N 3.565 123.435 119.914 -0.073 0.000 2.409 57 V HA 0.426 4.530 4.120 -0.028 0.000 0.291 57 V C -0.395 175.673 176.094 -0.042 0.000 1.020 57 V CA -0.843 61.421 62.300 -0.059 0.000 0.848 57 V CB 1.345 33.145 31.823 -0.038 0.000 0.990 57 V HN 0.679 nan 8.190 nan 0.000 0.430 58 R N 3.302 123.775 120.500 -0.045 0.000 2.480 58 R HA 0.724 5.047 4.340 -0.028 0.000 0.306 58 R C -0.040 176.249 176.300 -0.019 0.000 0.958 58 R CA 0.440 56.526 56.100 -0.024 0.000 0.861 58 R CB 1.680 31.968 30.300 -0.018 0.000 1.171 58 R HN 1.167 nan 8.270 nan 0.000 0.445 59 G N 2.260 111.054 108.800 -0.010 0.000 2.515 59 G HA2 -0.165 3.778 3.960 -0.028 0.000 0.686 59 G HA3 -0.165 3.778 3.960 -0.028 0.000 0.686 59 G C -1.293 173.603 174.900 -0.007 0.000 1.274 59 G CA -0.885 44.210 45.100 -0.008 0.000 0.874 59 G HN 0.657 nan 8.290 nan 0.000 0.631 60 E N 0.020 120.217 120.200 -0.005 0.000 2.299 60 E HA 0.516 4.849 4.350 -0.028 0.000 0.272 60 E C 0.372 176.970 176.600 -0.004 0.000 1.043 60 E CA 0.513 56.911 56.400 -0.002 0.000 0.895 60 E CB 0.486 30.186 29.700 -0.001 0.000 1.011 60 E HN 1.552 nan 8.360 nan 0.000 0.432 61 A N 4.199 127.018 122.820 -0.002 0.000 2.605 61 A HA 0.423 4.726 4.320 -0.028 0.000 0.294 61 A C -1.896 175.689 177.584 0.002 0.000 1.062 61 A CA -0.806 51.230 52.037 -0.002 0.000 0.682 61 A CB 1.191 20.187 19.000 -0.007 0.000 1.278 61 A HN 0.526 nan 8.150 nan 0.000 0.410 62 L N 1.724 122.949 121.223 0.003 0.000 2.275 62 L HA 0.771 5.094 4.340 -0.028 0.000 0.288 62 L C -0.974 175.901 176.870 0.009 0.000 1.046 62 L CA -0.172 54.672 54.840 0.008 0.000 0.805 62 L CB 0.613 42.677 42.059 0.009 0.000 1.193 62 L HN 0.527 nan 8.230 nan 0.000 0.426 63 I N 4.609 125.186 120.570 0.012 0.000 2.433 63 I HA 0.427 4.581 4.170 -0.028 0.000 0.292 63 I C -0.492 175.634 176.117 0.016 0.000 1.001 63 I CA -0.449 60.858 61.300 0.012 0.000 1.119 63 I CB 1.693 39.699 38.000 0.009 0.000 1.289 63 I HN 0.563 nan 8.210 nan 0.000 0.438 64 Q N 4.578 124.389 119.800 0.017 0.000 2.340 64 Q HA 0.629 4.952 4.340 -0.028 0.000 0.268 64 Q C -0.555 175.430 176.000 -0.025 0.000 1.031 64 Q CA -0.796 55.013 55.803 0.011 0.000 0.804 64 Q CB 2.755 31.510 28.738 0.028 0.000 1.286 64 Q HN 0.792 nan 8.270 nan 0.000 0.448 65 T N -2.548 111.969 114.554 -0.062 0.000 2.716 65 T HA 0.612 4.945 4.350 -0.028 0.000 0.286 65 T C 0.741 175.322 174.700 -0.199 0.000 1.052 65 T CA -0.184 61.810 62.100 -0.177 0.000 1.024 65 T CB 1.007 69.750 68.868 -0.208 0.000 1.349 65 T HN 0.476 nan 8.240 nan 0.000 0.525 66 A N -0.383 122.228 122.820 -0.350 0.000 2.076 66 A HA 0.036 4.339 4.320 -0.028 0.000 0.220 66 A C 1.456 179.038 177.584 -0.004 0.000 1.160 66 A CA 1.189 53.080 52.037 -0.244 0.000 0.653 66 A CB -1.162 17.633 19.000 -0.342 0.000 0.801 66 A HN 0.789 nan 8.150 nan 0.000 0.455 67 Y N -0.836 119.440 120.300 -0.040 0.000 2.466 67 Y HA 0.412 4.948 4.550 -0.024 0.000 0.272 67 Y C 1.583 177.474 175.900 -0.016 0.000 1.169 67 Y CA -0.231 57.855 58.100 -0.023 0.000 1.285 67 Y CB -0.745 37.705 38.460 -0.016 0.000 1.078 67 Y HN 0.474 nan 8.280 nan 0.000 0.523 68 G N 0.147 109.016 108.800 0.115 0.000 2.342 68 G HA2 -0.114 3.829 3.960 -0.028 0.000 0.220 68 G HA3 -0.114 3.829 3.960 -0.028 0.000 0.220 68 G C -0.976 173.955 174.900 0.051 0.000 1.243 68 G CA -1.043 44.099 45.100 0.070 0.000 1.083 68 G HN 0.058 nan 8.290 nan 0.000 0.500 69 E N -0.586 119.640 120.200 0.043 0.000 2.214 69 E HA 0.657 4.991 4.350 -0.028 0.000 0.274 69 E C -0.364 176.258 176.600 0.036 0.000 0.977 69 E CA -0.651 55.769 56.400 0.033 0.000 0.827 69 E CB 1.923 31.638 29.700 0.025 0.000 1.130 69 E HN 0.520 nan 8.360 nan 0.000 0.394 70 M N 2.392 122.011 119.600 0.031 0.000 2.433 70 M HA 0.282 4.745 4.480 -0.028 0.000 0.290 70 M C -1.798 174.515 176.300 0.021 0.000 1.173 70 M CA -0.855 54.463 55.300 0.030 0.000 0.905 70 M CB 1.891 34.514 32.600 0.039 0.000 1.692 70 M HN 0.229 nan 8.290 nan 0.000 0.462 71 K N 2.184 122.594 120.400 0.017 0.000 2.206 71 K HA 0.764 5.067 4.320 -0.028 0.000 0.264 71 K C -1.199 175.408 176.600 0.011 0.000 0.967 71 K CA -0.323 55.971 56.287 0.012 0.000 0.844 71 K CB 1.141 33.647 32.500 0.011 0.000 1.099 71 K HN 0.728 nan 8.250 nan 0.000 0.441 72 S N 3.058 118.762 115.700 0.007 0.000 2.586 72 S HA 0.394 4.848 4.470 -0.028 0.000 0.274 72 S C -0.254 174.349 174.600 0.004 0.000 1.281 72 S CA -0.879 57.324 58.200 0.005 0.000 1.035 72 S CB 1.042 64.242 63.200 0.000 0.000 0.962 72 S HN 0.610 nan 8.310 nan 0.000 0.512 73 E N 1.225 121.428 120.200 0.005 0.000 2.280 73 E HA 0.291 4.625 4.350 -0.028 0.000 0.261 73 E C -0.189 176.413 176.600 0.003 0.000 1.088 73 E CA -0.698 55.705 56.400 0.005 0.000 0.915 73 E CB 0.642 30.345 29.700 0.006 0.000 1.141 73 E HN 0.599 nan 8.360 nan 0.000 0.433 74 K N 1.445 121.847 120.400 0.003 0.000 2.527 74 K HA -0.065 4.239 4.320 -0.028 0.000 0.278 74 K C 0.744 177.345 176.600 0.003 0.000 0.981 74 K CA 0.435 56.723 56.287 0.002 0.000 1.009 74 K CB 0.317 32.818 32.500 0.002 0.000 0.895 74 K HN 0.429 nan 8.250 nan 0.000 0.493 75 K N 0.000 120.401 120.400 0.002 0.000 0.000 75 K HA 0.000 4.303 4.320 -0.028 0.000 0.000 75 K CA 0.000 56.289 56.287 0.003 0.000 0.000 75 K CB 0.000 32.501 32.500 0.002 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000