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 2z0a_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDPNTVSSFQ VDCFLWHVRK RLADQELGDA PFLDRLRRDQ KSLRGRGNTL DATA SEQUENCE GLDIETATRA GKQIVERILE EE 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.306 176.300 0.010 0.000 0.000 1 M CA 0.000 55.306 55.300 0.010 0.000 0.000 1 M CB 0.000 32.608 32.600 0.014 0.000 0.000 2 D N 2.073 122.477 120.400 0.005 0.000 2.034 2 D HA -0.274 4.369 4.640 0.004 0.000 0.605 2 D C -1.255 175.051 176.300 0.009 0.000 0.732 2 D CA 3.378 57.380 54.000 0.003 0.000 1.697 2 D CB -0.892 39.908 40.800 -0.001 0.000 0.219 2 D HN 0.297 nan 8.370 nan 0.000 0.339 3 P HA -0.070 nan 4.420 nan 0.000 0.216 3 P C 0.906 178.221 177.300 0.025 0.000 1.150 3 P CA 1.995 65.104 63.100 0.016 0.000 0.837 3 P CB -0.155 31.552 31.700 0.013 0.000 0.786 4 N N -1.462 117.253 118.700 0.025 0.000 2.364 4 N HA -0.085 4.657 4.740 0.004 0.000 0.183 4 N C 1.524 177.062 175.510 0.046 0.000 1.022 4 N CA 1.235 54.305 53.050 0.033 0.000 0.883 4 N CB -1.192 37.311 38.487 0.028 0.000 0.965 4 N HN 0.166 nan 8.380 nan 0.000 0.438 5 T N 0.199 114.776 114.554 0.039 0.000 2.788 5 T HA -0.034 4.319 4.350 0.004 0.000 0.268 5 T C 2.092 176.842 174.700 0.083 0.000 1.044 5 T CA 0.744 62.872 62.100 0.046 0.000 1.139 5 T CB -0.174 68.701 68.868 0.013 0.000 0.867 5 T HN -0.012 nan 8.240 nan 0.000 0.454 6 V N 1.363 121.320 119.914 0.072 0.000 2.307 6 V HA -0.146 3.976 4.120 0.004 0.000 0.245 6 V C 2.702 178.882 176.094 0.144 0.000 1.045 6 V CA 1.744 64.112 62.300 0.114 0.000 1.024 6 V CB -0.788 31.077 31.823 0.070 0.000 0.651 6 V HN 0.421 nan 8.190 nan 0.000 0.449 7 S N 0.163 115.917 115.700 0.091 0.000 2.370 7 S HA -0.204 4.268 4.470 0.004 0.000 0.226 7 S C 2.237 176.888 174.600 0.086 0.000 1.033 7 S CA 1.805 60.049 58.200 0.073 0.000 1.011 7 S CB -0.341 62.887 63.200 0.048 0.000 0.852 7 S HN 0.597 nan 8.310 nan 0.000 0.457 8 S N 1.129 116.889 115.700 0.099 0.000 2.356 8 S HA -0.067 4.405 4.470 0.004 0.000 0.223 8 S C 1.541 176.226 174.600 0.142 0.000 1.032 8 S CA 1.169 59.432 58.200 0.104 0.000 1.005 8 S CB -0.486 62.772 63.200 0.097 0.000 0.867 8 S HN 0.544 nan 8.310 nan 0.000 0.449 9 F N 2.393 122.359 119.950 0.026 0.000 2.095 9 F HA -0.194 4.335 4.527 0.003 0.000 0.298 9 F C 2.371 178.197 175.800 0.043 0.000 1.104 9 F CA 1.673 59.688 58.000 0.025 0.000 1.232 9 F CB -0.690 38.315 39.000 0.008 0.000 0.987 9 F HN 0.189 nan 8.300 nan 0.000 0.475 10 Q N -0.391 119.404 119.800 -0.008 0.000 2.061 10 Q HA -0.190 4.152 4.340 0.004 0.000 0.204 10 Q C 2.323 178.293 176.000 -0.049 0.000 0.984 10 Q CA 2.150 57.900 55.803 -0.089 0.000 0.846 10 Q CB -0.542 28.205 28.738 0.015 0.000 0.902 10 Q HN 0.359 nan 8.270 nan 0.000 0.421 11 V N 1.364 121.289 119.914 0.018 0.000 2.295 11 V HA -0.257 3.866 4.120 0.004 0.000 0.246 11 V C 1.601 177.749 176.094 0.090 0.000 1.049 11 V CA 1.964 64.315 62.300 0.086 0.000 1.024 11 V CB -0.508 31.363 31.823 0.080 0.000 0.648 11 V HN 0.347 nan 8.190 nan 0.000 0.447 12 D N -0.538 119.875 120.400 0.023 0.000 2.149 12 D HA -0.171 4.472 4.640 0.004 0.000 0.198 12 D C 2.177 178.473 176.300 -0.007 0.000 0.990 12 D CA 1.674 55.685 54.000 0.018 0.000 0.839 12 D CB -0.414 40.397 40.800 0.019 0.000 0.948 12 D HN 0.461 nan 8.370 nan 0.000 0.460 13 C N 0.224 119.424 119.300 -0.166 0.000 2.429 13 C HA -0.140 4.323 4.460 0.004 0.000 0.277 13 C C 2.496 177.556 174.990 0.117 0.000 1.262 13 C CA 0.030 58.959 59.018 -0.147 0.000 1.733 13 C CB -1.192 26.310 27.740 -0.396 0.000 2.010 13 C HN 0.277 nan 8.230 nan 0.000 0.483 14 F N 1.404 121.353 119.950 -0.001 0.000 2.146 14 F HA -0.039 4.490 4.527 0.003 0.000 0.298 14 F C 2.083 177.968 175.800 0.142 0.000 1.096 14 F CA 1.442 59.488 58.000 0.078 0.000 1.275 14 F CB -0.518 38.501 39.000 0.032 0.000 1.008 14 F HN 0.111 nan 8.300 nan 0.000 0.480 15 L N -1.537 119.693 121.223 0.011 0.000 2.083 15 L HA -0.222 4.121 4.340 0.004 0.000 0.209 15 L C 2.307 179.133 176.870 -0.074 0.000 1.083 15 L CA 1.518 56.307 54.840 -0.085 0.000 0.752 15 L CB -1.044 41.032 42.059 0.028 0.000 0.899 15 L HN 0.383 nan 8.230 nan 0.000 0.433 16 W N 0.721 121.944 121.300 -0.128 0.000 2.358 16 W HA -0.269 4.393 4.660 0.003 0.000 0.303 16 W C 2.811 179.260 176.519 -0.117 0.000 1.208 16 W CA 2.094 59.368 57.345 -0.118 0.000 1.274 16 W CB -0.178 29.230 29.460 -0.087 0.000 1.138 16 W HN 0.236 nan 8.180 nan 0.000 0.515 17 H N -0.610 118.501 119.070 0.068 0.000 2.353 17 H HA -0.189 4.369 4.556 0.004 0.000 0.300 17 H C 2.030 177.178 175.328 -0.300 0.000 1.090 17 H CA 3.036 59.045 56.048 -0.066 0.000 1.327 17 H CB -0.587 29.167 29.762 -0.014 0.000 1.383 17 H HN 0.004 nan 8.280 nan 0.000 0.508 18 V N 0.944 120.544 119.914 -0.524 0.000 2.287 18 V HA -0.307 3.815 4.120 0.004 0.000 0.248 18 V C 2.549 178.431 176.094 -0.353 0.000 1.053 18 V CA 2.455 64.462 62.300 -0.489 0.000 1.027 18 V CB -0.500 31.060 31.823 -0.437 0.000 0.646 18 V HN 0.429 nan 8.190 nan 0.000 0.447 19 R N 0.012 120.319 120.500 -0.321 0.000 2.096 19 R HA -0.184 4.159 4.340 0.004 0.000 0.235 19 R C 2.358 178.470 176.300 -0.313 0.000 1.127 19 R CA 1.508 57.490 56.100 -0.196 0.000 0.968 19 R CB -0.371 29.689 30.300 -0.399 0.000 0.861 19 R HN 0.342 nan 8.270 nan 0.000 0.440 20 K N 0.928 120.940 120.400 -0.647 0.000 2.057 20 K HA -0.075 4.247 4.320 0.004 0.000 0.207 20 K C 1.911 178.297 176.600 -0.358 0.000 1.049 20 K CA 1.410 57.325 56.287 -0.619 0.000 0.931 20 K CB 0.019 32.029 32.500 -0.817 0.000 0.714 20 K HN -0.034 nan 8.250 nan 0.000 0.440 21 R N 0.121 120.376 120.500 -0.408 0.000 2.096 21 R HA -0.120 4.223 4.340 0.004 0.000 0.235 21 R C 2.275 178.460 176.300 -0.192 0.000 1.127 21 R CA 1.275 57.197 56.100 -0.297 0.000 0.968 21 R CB -0.741 29.344 30.300 -0.357 0.000 0.861 21 R HN 0.252 nan 8.270 nan 0.000 0.440 22 L N 0.734 121.853 121.223 -0.174 0.000 2.027 22 L HA -0.084 4.258 4.340 0.004 0.000 0.206 22 L C 2.372 179.165 176.870 -0.128 0.000 1.074 22 L CA 1.874 56.623 54.840 -0.152 0.000 0.745 22 L CB -0.642 41.307 42.059 -0.182 0.000 0.898 22 L HN 0.122 nan 8.230 nan 0.000 0.433 23 A N -0.563 122.222 122.820 -0.058 0.000 1.873 23 A HA -0.299 4.024 4.320 0.004 0.000 0.218 23 A C 2.006 179.551 177.584 -0.065 0.000 1.193 23 A CA 2.162 54.179 52.037 -0.034 0.000 0.629 23 A CB -1.085 17.900 19.000 -0.025 0.000 0.826 23 A HN 0.534 nan 8.150 nan 0.000 0.447 24 D N -0.352 119.996 120.400 -0.085 0.000 2.172 24 D HA -0.173 4.470 4.640 0.004 0.000 0.196 24 D C 1.870 178.135 176.300 -0.059 0.000 0.999 24 D CA 1.593 55.553 54.000 -0.066 0.000 0.856 24 D CB -0.356 40.400 40.800 -0.074 0.000 0.934 24 D HN 0.703 nan 8.370 nan 0.000 0.453 25 Q N -0.209 119.546 119.800 -0.075 0.000 2.403 25 Q HA 0.073 4.415 4.340 0.004 0.000 0.203 25 Q C -0.255 175.702 176.000 -0.071 0.000 0.932 25 Q CA -0.014 55.747 55.803 -0.070 0.000 0.945 25 Q CB 0.590 29.280 28.738 -0.080 0.000 1.045 25 Q HN 0.027 nan 8.270 nan 0.000 0.511 26 E N -0.755 119.403 120.200 -0.071 0.000 2.694 26 E HA -0.195 4.158 4.350 0.004 0.000 0.272 26 E C -0.236 176.306 176.600 -0.096 0.000 1.040 26 E CA 0.415 56.775 56.400 -0.068 0.000 0.809 26 E CB -1.527 28.143 29.700 -0.050 0.000 1.389 26 E HN 0.385 nan 8.360 nan 0.000 0.413 27 L N -1.588 119.550 121.223 -0.141 0.000 2.693 27 L HA 0.343 4.686 4.340 0.004 0.000 0.235 27 L C 1.243 177.923 176.870 -0.316 0.000 1.127 27 L CA 0.232 54.955 54.840 -0.196 0.000 0.914 27 L CB 0.694 42.635 42.059 -0.197 0.000 1.193 27 L HN 0.193 nan 8.230 nan 0.000 0.502 28 G N -0.038 108.581 108.800 -0.302 0.000 2.356 28 G HA2 0.405 4.367 3.960 0.004 0.000 0.322 28 G HA3 0.405 4.367 3.960 0.004 0.000 0.322 28 G C -0.824 173.999 174.900 -0.127 0.000 1.125 28 G CA -0.363 44.490 45.100 -0.411 0.000 0.885 28 G HN 0.113 nan 8.290 nan 0.000 0.467 29 D N 0.970 121.320 120.400 -0.083 0.000 2.433 29 D HA 0.403 5.046 4.640 0.004 0.000 0.255 29 D C 1.571 177.915 176.300 0.073 0.000 1.226 29 D CA 0.052 54.052 54.000 0.000 0.000 1.015 29 D CB 0.724 41.519 40.800 -0.008 0.000 1.091 29 D HN 0.373 nan 8.370 nan 0.000 0.527 30 A N -0.135 122.713 122.820 0.048 0.000 1.865 30 A HA -0.074 4.249 4.320 0.004 0.000 0.217 30 A C -0.376 177.249 177.584 0.068 0.000 1.191 30 A CA 1.786 53.853 52.037 0.051 0.000 0.623 30 A CB -1.870 17.148 19.000 0.029 0.000 0.826 30 A HN 0.593 nan 8.150 nan 0.000 0.444 31 P HA -0.128 nan 4.420 nan 0.000 0.217 31 P C 1.431 178.780 177.300 0.081 0.000 1.150 31 P CA 0.913 64.050 63.100 0.062 0.000 0.832 31 P CB -0.157 31.577 31.700 0.057 0.000 0.787 32 F N 0.306 120.237 119.950 -0.031 0.000 2.126 32 F HA -0.180 4.349 4.527 0.004 0.000 0.299 32 F C 1.937 177.703 175.800 -0.056 0.000 1.096 32 F CA 1.500 59.471 58.000 -0.048 0.000 1.255 32 F CB -0.746 38.216 39.000 -0.064 0.000 0.997 32 F HN -0.254 nan 8.300 nan 0.000 0.479 33 L N -0.312 121.001 121.223 0.149 0.000 2.093 33 L HA -0.207 4.136 4.340 0.004 0.000 0.208 33 L C 2.131 178.993 176.870 -0.014 0.000 1.085 33 L CA 1.234 56.103 54.840 0.049 0.000 0.755 33 L CB -0.892 41.212 42.059 0.075 0.000 0.904 33 L HN 0.072 nan 8.230 nan 0.000 0.435 34 D N 0.226 120.626 120.400 0.001 0.000 2.104 34 D HA -0.164 4.479 4.640 0.004 0.000 0.194 34 D C 2.353 178.639 176.300 -0.023 0.000 0.994 34 D CA 1.178 55.177 54.000 -0.001 0.000 0.830 34 D CB -0.134 40.671 40.800 0.008 0.000 0.959 34 D HN 0.234 nan 8.370 nan 0.000 0.452 35 R N -0.098 120.357 120.500 -0.075 0.000 2.081 35 R HA -0.107 4.236 4.340 0.004 0.000 0.235 35 R C 2.343 178.595 176.300 -0.081 0.000 1.131 35 R CA 0.491 56.532 56.100 -0.099 0.000 0.960 35 R CB -0.507 29.688 30.300 -0.176 0.000 0.856 35 R HN 0.140 nan 8.270 nan 0.000 0.436 36 L N 1.260 122.375 121.223 -0.180 0.000 2.012 36 L HA -0.212 4.131 4.340 0.004 0.000 0.210 36 L C 2.536 179.558 176.870 0.252 0.000 1.073 36 L CA 1.767 56.552 54.840 -0.092 0.000 0.748 36 L CB -0.397 41.472 42.059 -0.316 0.000 0.891 36 L HN 0.045 nan 8.230 nan 0.000 0.431 37 R N -0.825 119.751 120.500 0.127 0.000 2.070 37 R HA -0.162 4.180 4.340 0.004 0.000 0.233 37 R C 2.463 178.832 176.300 0.116 0.000 1.137 37 R CA 1.695 57.881 56.100 0.144 0.000 0.945 37 R CB -0.193 30.154 30.300 0.078 0.000 0.845 37 R HN 0.300 nan 8.270 nan 0.000 0.430 38 R N 0.213 120.757 120.500 0.074 0.000 2.091 38 R HA -0.125 4.218 4.340 0.004 0.000 0.238 38 R C 1.878 178.211 176.300 0.055 0.000 1.136 38 R CA 1.796 57.925 56.100 0.048 0.000 0.959 38 R CB -0.253 30.064 30.300 0.028 0.000 0.856 38 R HN 0.323 nan 8.270 nan 0.000 0.437 39 D N 0.142 120.605 120.400 0.105 0.000 2.178 39 D HA -0.175 4.467 4.640 0.004 0.000 0.202 39 D C 1.801 178.077 176.300 -0.040 0.000 0.974 39 D CA 0.928 54.991 54.000 0.105 0.000 0.841 39 D CB -0.146 40.800 40.800 0.244 0.000 0.953 39 D HN 0.288 nan 8.370 nan 0.000 0.478 40 Q N 0.674 120.443 119.800 -0.051 0.000 2.084 40 Q HA -0.175 4.168 4.340 0.004 0.000 0.202 40 Q C 1.814 177.683 176.000 -0.219 0.000 0.978 40 Q CA 1.293 56.857 55.803 -0.398 0.000 0.844 40 Q CB 0.155 28.749 28.738 -0.240 0.000 0.898 40 Q HN 0.161 nan 8.270 nan 0.000 0.426 41 K N -0.341 120.009 120.400 -0.084 0.000 2.057 41 K HA -0.091 4.231 4.320 0.004 0.000 0.207 41 K C 2.256 178.828 176.600 -0.045 0.000 1.049 41 K CA 1.551 57.806 56.287 -0.053 0.000 0.931 41 K CB 0.001 32.490 32.500 -0.019 0.000 0.714 41 K HN 0.093 nan 8.250 nan 0.000 0.440 42 S N 1.486 117.167 115.700 -0.032 0.000 2.368 42 S HA -0.091 4.382 4.470 0.004 0.000 0.225 42 S C 1.938 176.543 174.600 0.009 0.000 1.030 42 S CA 1.039 59.235 58.200 -0.007 0.000 0.999 42 S CB -0.235 62.973 63.200 0.012 0.000 0.844 42 S HN 0.185 nan 8.310 nan 0.000 0.459 43 L N 0.854 122.064 121.223 -0.021 0.000 2.083 43 L HA -0.084 4.259 4.340 0.004 0.000 0.209 43 L C 2.751 179.683 176.870 0.104 0.000 1.083 43 L CA 1.144 56.024 54.840 0.066 0.000 0.752 43 L CB -0.377 41.591 42.059 -0.152 0.000 0.899 43 L HN 0.229 nan 8.230 nan 0.000 0.433 44 R N -0.281 120.203 120.500 -0.026 0.000 2.081 44 R HA -0.115 4.227 4.340 0.004 0.000 0.235 44 R C 2.378 178.664 176.300 -0.023 0.000 1.131 44 R CA 1.309 57.395 56.100 -0.023 0.000 0.960 44 R CB -0.702 29.562 30.300 -0.060 0.000 0.856 44 R HN 0.427 nan 8.270 nan 0.000 0.436 45 G N 0.794 109.577 108.800 -0.028 0.000 2.421 45 G HA2 -0.273 3.689 3.960 0.004 0.000 0.216 45 G HA3 -0.273 3.689 3.960 0.004 0.000 0.216 45 G C 1.395 176.249 174.900 -0.078 0.000 1.171 45 G CA 0.544 45.618 45.100 -0.043 0.000 0.775 45 G HN 0.246 nan 8.290 nan 0.000 0.543 46 R N 0.054 120.511 120.500 -0.070 0.000 2.081 46 R HA -0.025 4.318 4.340 0.004 0.000 0.235 46 R C 2.921 178.930 176.300 -0.485 0.000 1.131 46 R CA 1.075 57.062 56.100 -0.189 0.000 0.960 46 R CB -0.614 29.658 30.300 -0.046 0.000 0.856 46 R HN 0.364 nan 8.270 nan 0.000 0.436 47 G N 1.112 109.662 108.800 -0.416 0.000 2.440 47 G HA2 -0.292 3.670 3.960 0.004 0.000 0.218 47 G HA3 -0.292 3.670 3.960 0.004 0.000 0.218 47 G C 1.168 175.918 174.900 -0.251 0.000 1.154 47 G CA 0.822 45.661 45.100 -0.435 0.000 0.767 47 G HN 0.230 nan 8.290 nan 0.000 0.552 48 N N 0.476 119.088 118.700 -0.148 0.000 2.069 48 N HA -0.092 4.650 4.740 0.004 0.000 0.191 48 N C 2.423 177.859 175.510 -0.123 0.000 1.031 48 N CA 1.705 54.692 53.050 -0.105 0.000 0.852 48 N CB -0.895 37.550 38.487 -0.071 0.000 1.018 48 N HN 0.237 nan 8.380 nan 0.000 0.423 49 T N 1.377 115.843 114.554 -0.148 0.000 2.720 49 T HA -0.053 4.300 4.350 0.004 0.000 0.268 49 T C 1.946 176.552 174.700 -0.158 0.000 1.037 49 T CA 0.855 62.873 62.100 -0.136 0.000 1.144 49 T CB -0.218 68.570 68.868 -0.133 0.000 0.864 49 T HN 0.171 nan 8.240 nan 0.000 0.444 50 L N 0.102 121.178 121.223 -0.245 0.000 2.418 50 L HA 0.234 4.576 4.340 0.004 0.000 0.218 50 L C 1.925 178.702 176.870 -0.156 0.000 1.125 50 L CA 0.426 55.126 54.840 -0.234 0.000 0.835 50 L CB -0.497 41.325 42.059 -0.396 0.000 0.953 50 L HN 0.498 nan 8.230 nan 0.000 0.454 51 G N 1.079 109.796 108.800 -0.138 0.000 2.198 51 G HA2 -0.279 3.683 3.960 0.004 0.000 0.260 51 G HA3 -0.279 3.683 3.960 0.004 0.000 0.260 51 G C -0.040 174.828 174.900 -0.054 0.000 1.025 51 G CA -0.016 45.037 45.100 -0.079 0.000 0.769 51 G HN 0.252 nan 8.290 nan 0.000 0.507 52 L N 1.593 122.773 121.223 -0.072 0.000 2.325 52 L HA 0.394 4.736 4.340 0.004 0.000 0.281 52 L C 0.280 177.226 176.870 0.126 0.000 1.004 52 L CA -1.193 53.670 54.840 0.038 0.000 0.823 52 L CB 1.423 43.540 42.059 0.096 0.000 1.236 52 L HN 0.374 nan 8.230 nan 0.000 0.415 53 D N 3.396 123.860 120.400 0.107 0.000 2.372 53 D HA 0.067 4.709 4.640 0.004 0.000 0.243 53 D C 1.075 177.460 176.300 0.142 0.000 1.121 53 D CA -0.350 53.711 54.000 0.102 0.000 0.898 53 D CB 2.100 42.929 40.800 0.050 0.000 1.202 53 D HN 0.426 nan 8.370 nan 0.000 0.428 54 I N 0.842 121.474 120.570 0.104 0.000 2.286 54 I HA -0.295 3.878 4.170 0.004 0.000 0.248 54 I C 2.122 178.229 176.117 -0.017 0.000 1.115 54 I CA 1.267 62.577 61.300 0.016 0.000 1.392 54 I CB -0.159 37.804 38.000 -0.062 0.000 1.065 54 I HN 0.407 nan 8.210 nan 0.000 0.418 55 E N 0.474 120.677 120.200 0.005 0.000 2.051 55 E HA -0.175 4.178 4.350 0.004 0.000 0.192 55 E C 2.192 178.791 176.600 -0.001 0.000 0.991 55 E CA 1.948 58.349 56.400 0.001 0.000 0.799 55 E CB -0.431 29.275 29.700 0.009 0.000 0.748 55 E HN 0.373 nan 8.360 nan 0.000 0.449 56 T N 0.411 114.974 114.554 0.014 0.000 2.777 56 T HA -0.132 4.220 4.350 0.004 0.000 0.266 56 T C 1.947 176.655 174.700 0.013 0.000 1.040 56 T CA 1.295 63.404 62.100 0.015 0.000 1.141 56 T CB -0.405 68.480 68.868 0.029 0.000 0.868 56 T HN 0.274 nan 8.240 nan 0.000 0.444 57 A N 1.466 124.302 122.820 0.026 0.000 1.933 57 A HA -0.128 4.194 4.320 0.004 0.000 0.218 57 A C 2.541 180.091 177.584 -0.057 0.000 1.175 57 A CA 2.015 54.047 52.037 -0.008 0.000 0.628 57 A CB -1.274 17.694 19.000 -0.053 0.000 0.814 57 A HN 0.480 nan 8.150 nan 0.000 0.444 58 T N -0.204 114.325 114.554 -0.042 0.000 2.684 58 T HA -0.168 4.184 4.350 0.004 0.000 0.267 58 T C 2.056 176.775 174.700 0.033 0.000 1.036 58 T CA 1.605 63.730 62.100 0.042 0.000 1.148 58 T CB -0.261 68.629 68.868 0.037 0.000 0.863 58 T HN 0.533 nan 8.240 nan 0.000 0.436 59 R N 0.951 121.436 120.500 -0.025 0.000 2.091 59 R HA -0.018 4.325 4.340 0.004 0.000 0.238 59 R C 2.831 179.067 176.300 -0.106 0.000 1.136 59 R CA 1.379 57.438 56.100 -0.067 0.000 0.959 59 R CB -0.525 29.747 30.300 -0.046 0.000 0.856 59 R HN 0.383 nan 8.270 nan 0.000 0.437 60 A N 0.675 123.454 122.820 -0.068 0.000 1.930 60 A HA -0.066 4.256 4.320 0.004 0.000 0.217 60 A C 2.390 179.911 177.584 -0.104 0.000 1.175 60 A CA 1.667 53.663 52.037 -0.068 0.000 0.627 60 A CB -1.032 17.954 19.000 -0.022 0.000 0.815 60 A HN 0.475 nan 8.150 nan 0.000 0.443 61 G N -0.188 108.556 108.800 -0.094 0.000 2.440 61 G HA2 -0.292 3.670 3.960 0.004 0.000 0.218 61 G HA3 -0.292 3.670 3.960 0.004 0.000 0.218 61 G C 1.628 176.305 174.900 -0.372 0.000 1.154 61 G CA 1.281 46.327 45.100 -0.089 0.000 0.767 61 G HN 0.608 nan 8.290 nan 0.000 0.552 62 K N 0.153 120.095 120.400 -0.765 0.000 2.032 62 K HA -0.150 4.173 4.320 0.004 0.000 0.209 62 K C 2.628 178.878 176.600 -0.583 0.000 1.048 62 K CA 1.621 57.104 56.287 -1.340 0.000 0.927 62 K CB -0.217 31.657 32.500 -1.043 0.000 0.712 62 K HN 0.406 nan 8.250 nan 0.000 0.441 63 Q N 0.362 119.962 119.800 -0.332 0.000 2.096 63 Q HA -0.164 4.178 4.340 0.004 0.000 0.204 63 Q C 2.209 178.125 176.000 -0.142 0.000 0.982 63 Q CA 1.921 57.612 55.803 -0.186 0.000 0.850 63 Q CB -0.185 28.480 28.738 -0.122 0.000 0.901 63 Q HN 0.395 nan 8.270 nan 0.000 0.422 64 I N -0.054 120.438 120.570 -0.130 0.000 2.179 64 I HA -0.269 3.904 4.170 0.004 0.000 0.242 64 I C 2.226 178.307 176.117 -0.059 0.000 1.088 64 I CA 0.914 62.172 61.300 -0.070 0.000 1.357 64 I CB -0.327 37.650 38.000 -0.038 0.000 1.051 64 I HN 0.047 nan 8.210 nan 0.000 0.409 65 V N 0.720 120.581 119.914 -0.088 0.000 2.343 65 V HA -0.270 3.853 4.120 0.004 0.000 0.247 65 V C 2.371 178.448 176.094 -0.028 0.000 1.051 65 V CA 1.879 64.167 62.300 -0.020 0.000 1.036 65 V CB -0.672 31.187 31.823 0.059 0.000 0.654 65 V HN 0.433 nan 8.190 nan 0.000 0.451 66 E N -0.204 119.944 120.200 -0.086 0.000 2.085 66 E HA -0.280 4.072 4.350 0.004 0.000 0.194 66 E C 2.451 179.033 176.600 -0.029 0.000 0.994 66 E CA 1.471 57.839 56.400 -0.053 0.000 0.801 66 E CB -0.215 29.436 29.700 -0.082 0.000 0.743 66 E HN 0.444 nan 8.360 nan 0.000 0.453 67 R N 0.765 121.243 120.500 -0.036 0.000 2.075 67 R HA -0.107 4.235 4.340 0.004 0.000 0.232 67 R C 2.367 178.663 176.300 -0.007 0.000 1.126 67 R CA 0.937 57.025 56.100 -0.021 0.000 0.963 67 R CB -0.170 30.116 30.300 -0.024 0.000 0.858 67 R HN 0.151 nan 8.270 nan 0.000 0.435 68 I N 0.954 121.522 120.570 -0.003 0.000 2.151 68 I HA -0.339 3.834 4.170 0.004 0.000 0.243 68 I C 2.035 178.161 176.117 0.014 0.000 1.080 68 I CA 1.399 62.705 61.300 0.010 0.000 1.339 68 I CB -0.152 37.861 38.000 0.020 0.000 1.039 68 I HN 0.273 nan 8.210 nan 0.000 0.409 69 L N -0.017 121.216 121.223 0.016 0.000 2.291 69 L HA -0.145 4.198 4.340 0.004 0.000 0.214 69 L C 2.188 179.066 176.870 0.013 0.000 1.120 69 L CA 0.912 55.764 54.840 0.020 0.000 0.799 69 L CB -0.523 41.554 42.059 0.029 0.000 0.925 69 L HN 0.266 nan 8.230 nan 0.000 0.446 70 E N 0.034 120.238 120.200 0.007 0.000 2.338 70 E HA -0.162 4.190 4.350 0.004 0.000 0.197 70 E C 1.262 177.865 176.600 0.006 0.000 1.007 70 E CA 0.490 56.892 56.400 0.005 0.000 0.849 70 E CB 0.114 29.814 29.700 -0.000 0.000 0.774 70 E HN 0.384 nan 8.360 nan 0.000 0.506 71 E N 1.020 121.224 120.200 0.007 0.000 2.463 71 E HA 0.012 4.364 4.350 0.004 0.000 0.191 71 E C 0.274 176.879 176.600 0.009 0.000 1.083 71 E CA 0.352 56.756 56.400 0.007 0.000 0.872 71 E CB 0.085 29.790 29.700 0.008 0.000 0.966 71 E HN 0.310 nan 8.360 nan 0.000 0.491 72 E N 0.000 120.206 120.200 0.010 0.000 2.725 72 E HA 0.000 4.352 4.350 0.004 0.000 0.291 72 E CA 0.000 56.406 56.400 0.010 0.000 0.976 72 E CB 0.000 29.707 29.700 0.012 0.000 0.812 72 E HN 0.000 nan 8.360 nan 0.000 0.440