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 3df4_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK AGA 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 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 1.096 121.497 120.400 0.002 0.000 2.008 2 K HA 0.105 4.425 4.320 0.000 0.000 0.226 2 K C 1.633 178.234 176.600 0.001 0.000 0.994 2 K CA 1.679 57.968 56.287 0.002 0.000 1.069 2 K CB -0.167 32.334 32.500 0.002 0.000 0.760 2 K HN 0.670 nan 8.250 nan 0.000 0.465 3 A N 1.405 124.226 122.820 0.001 0.000 2.206 3 A HA -0.088 4.232 4.320 0.000 0.000 0.211 3 A C 1.900 179.485 177.584 0.001 0.000 1.158 3 A CA 0.899 52.937 52.037 0.001 0.000 0.761 3 A CB -0.355 18.645 19.000 0.001 0.000 0.801 3 A HN 0.414 nan 8.150 nan 0.000 0.473 4 K N 0.318 120.719 120.400 0.001 0.000 2.160 4 K HA -0.196 4.124 4.320 0.000 0.000 0.206 4 K C 1.093 177.694 176.600 0.000 0.000 1.047 4 K CA 1.598 57.885 56.287 0.001 0.000 0.930 4 K CB -0.035 32.466 32.500 0.001 0.000 0.720 4 K HN 0.419 nan 8.250 nan 0.000 0.450 5 E N 0.545 120.745 120.200 0.000 0.000 2.347 5 E HA -0.065 4.285 4.350 0.000 0.000 0.196 5 E C 0.772 177.372 176.600 0.000 0.000 1.008 5 E CA 0.212 56.612 56.400 0.000 0.000 0.852 5 E CB 0.041 29.741 29.700 -0.000 0.000 0.783 5 E HN 0.224 nan 8.360 nan 0.000 0.505 6 L N 0.765 121.988 121.223 0.000 0.000 2.476 6 L HA 0.055 4.395 4.340 0.000 0.000 0.255 6 L C 1.582 178.452 176.870 0.000 0.000 1.218 6 L CA 0.386 55.226 54.840 0.000 0.000 0.819 6 L CB 0.198 42.257 42.059 0.000 0.000 1.119 6 L HN 0.095 nan 8.230 nan 0.000 0.485 7 R N 0.092 120.592 120.500 0.000 0.000 4.002 7 R HA -0.231 4.109 4.340 0.000 0.000 0.443 7 R C 1.463 177.763 176.300 -0.000 0.000 0.770 7 R CA 1.762 57.862 56.100 -0.000 0.000 1.648 7 R CB -1.122 29.178 30.300 0.000 0.000 2.287 7 R HN 0.760 nan 8.270 nan 0.000 0.454 8 E N 1.046 121.246 120.200 -0.000 0.000 2.085 8 E HA -0.106 4.244 4.350 0.000 0.000 0.194 8 E C 0.141 176.740 176.600 -0.001 0.000 0.994 8 E CA 1.593 57.993 56.400 -0.000 0.000 0.801 8 E CB -0.159 29.541 29.700 -0.001 0.000 0.743 8 E HN 0.349 nan 8.360 nan 0.000 0.453 9 K N -1.235 119.165 120.400 -0.001 0.000 7.329 9 K HA -0.185 4.135 4.320 0.000 0.000 0.591 9 K C 1.070 177.669 176.600 -0.001 0.000 2.583 9 K CA 0.761 57.048 56.287 -0.001 0.000 2.016 9 K CB -0.969 31.530 32.500 -0.001 0.000 2.225 9 K HN 0.229 nan 8.250 nan 0.000 0.215 10 S N 0.524 116.223 115.700 -0.001 0.000 2.320 10 S HA -0.375 4.095 4.470 0.000 0.000 0.320 10 S C 1.747 176.345 174.600 -0.002 0.000 1.090 10 S CA 2.369 60.568 58.200 -0.002 0.000 1.631 10 S CB -1.167 62.032 63.200 -0.002 0.000 1.389 10 S HN 0.548 nan 8.310 nan 0.000 0.474 11 V N 3.086 122.999 119.914 -0.002 0.000 2.223 11 V HA -0.307 3.813 4.120 0.000 0.000 0.253 11 V C 2.738 178.830 176.094 -0.002 0.000 1.061 11 V CA 2.683 64.981 62.300 -0.003 0.000 1.035 11 V CB -1.311 30.510 31.823 -0.002 0.000 0.653 11 V HN 0.673 nan 8.190 nan 0.000 0.454 12 E N -0.775 119.424 120.200 -0.002 0.000 2.455 12 E HA -0.190 4.160 4.350 0.000 0.000 0.202 12 E C 2.045 178.644 176.600 -0.002 0.000 1.045 12 E CA 0.706 57.105 56.400 -0.002 0.000 0.872 12 E CB -0.038 29.662 29.700 -0.001 0.000 0.792 12 E HN 0.609 nan 8.360 nan 0.000 0.542 13 E N 0.084 120.283 120.200 -0.002 0.000 2.152 13 E HA 0.003 4.353 4.350 0.000 0.000 0.195 13 E C 2.095 178.694 176.600 -0.002 0.000 0.934 13 E CA 0.012 56.411 56.400 -0.002 0.000 0.869 13 E CB -0.045 29.654 29.700 -0.001 0.000 0.842 13 E HN 0.147 nan 8.360 nan 0.000 0.472 14 L N 2.530 123.751 121.223 -0.003 0.000 2.103 14 L HA -0.257 4.083 4.340 0.000 0.000 0.215 14 L C 1.827 178.695 176.870 -0.004 0.000 1.080 14 L CA 2.080 56.918 54.840 -0.003 0.000 0.764 14 L CB -1.641 40.416 42.059 -0.004 0.000 0.890 14 L HN 0.225 nan 8.230 nan 0.000 0.435 15 N N -1.480 117.218 118.700 -0.004 0.000 2.300 15 N HA -0.125 4.615 4.740 0.000 0.000 0.179 15 N C 1.507 177.016 175.510 -0.003 0.000 1.016 15 N CA 1.339 54.386 53.050 -0.004 0.000 0.876 15 N CB -0.962 37.522 38.487 -0.004 0.000 0.979 15 N HN 0.228 nan 8.380 nan 0.000 0.432 16 T N 1.505 116.058 114.554 -0.002 0.000 2.502 16 T HA -0.256 4.094 4.350 0.000 0.000 0.258 16 T C 1.667 176.367 174.700 -0.000 0.000 1.146 16 T CA 2.054 64.154 62.100 -0.001 0.000 1.208 16 T CB -0.746 68.121 68.868 -0.001 0.000 0.864 16 T HN 0.581 nan 8.240 nan 0.000 0.402 17 E N 2.185 122.385 120.200 -0.000 0.000 2.147 17 E HA -0.164 4.186 4.350 0.000 0.000 0.199 17 E C 2.071 178.672 176.600 0.002 0.000 1.005 17 E CA 0.904 57.305 56.400 0.001 0.000 0.810 17 E CB -0.963 28.737 29.700 0.001 0.000 0.736 17 E HN 0.296 nan 8.360 nan 0.000 0.460 18 L N 0.099 121.321 121.223 -0.001 0.000 1.997 18 L HA -0.196 4.144 4.340 0.000 0.000 0.216 18 L C 2.170 179.040 176.870 -0.000 0.000 1.074 18 L CA 1.912 56.750 54.840 -0.003 0.000 0.763 18 L CB -0.830 41.225 42.059 -0.007 0.000 0.890 18 L HN 0.298 nan 8.230 nan 0.000 0.434 19 L N 0.025 121.249 121.223 0.001 0.000 2.042 19 L HA -0.224 4.116 4.340 0.000 0.000 0.210 19 L C 2.301 179.179 176.870 0.013 0.000 1.076 19 L CA 1.799 56.642 54.840 0.006 0.000 0.749 19 L CB -0.996 41.065 42.059 0.004 0.000 0.893 19 L HN 0.379 nan 8.230 nan 0.000 0.432 20 N N -0.358 118.348 118.700 0.010 0.000 2.011 20 N HA -0.236 4.504 4.740 0.000 0.000 0.199 20 N C 1.761 177.287 175.510 0.026 0.000 1.047 20 N CA 1.866 54.924 53.050 0.013 0.000 0.863 20 N CB -0.350 38.141 38.487 0.007 0.000 1.056 20 N HN 0.274 nan 8.380 nan 0.000 0.427 21 L N 0.721 121.960 121.223 0.027 0.000 1.943 21 L HA -0.052 4.288 4.340 0.000 0.000 0.215 21 L C 1.165 178.075 176.870 0.068 0.000 1.074 21 L CA 0.383 55.249 54.840 0.044 0.000 0.759 21 L CB -1.213 40.864 42.059 0.029 0.000 0.888 21 L HN 0.189 nan 8.230 nan 0.000 0.433 22 L N 1.367 122.610 121.223 0.033 0.000 2.700 22 L HA -0.045 4.295 4.340 0.000 0.000 0.276 22 L C 0.972 177.882 176.870 0.066 0.000 1.200 22 L CA 0.554 55.403 54.840 0.015 0.000 0.951 22 L CB -0.097 41.950 42.059 -0.020 0.000 1.226 22 L HN 0.364 nan 8.230 nan 0.000 0.489 23 R N 1.796 122.387 120.500 0.152 0.000 1.206 23 R HA -0.311 4.029 4.340 0.000 0.000 0.020 23 R C 1.545 177.944 176.300 0.164 0.000 0.960 23 R CA 1.955 58.195 56.100 0.234 0.000 1.963 23 R CB -1.597 28.776 30.300 0.120 0.000 0.163 23 R HN 0.809 nan 8.270 nan 0.000 0.724 24 E N 0.690 120.944 120.200 0.089 0.000 2.136 24 E HA -0.232 4.118 4.350 0.000 0.000 0.202 24 E C 1.882 178.508 176.600 0.045 0.000 1.019 24 E CA 1.842 58.272 56.400 0.049 0.000 0.819 24 E CB -0.075 29.642 29.700 0.028 0.000 0.739 24 E HN 0.512 nan 8.360 nan 0.000 0.458 25 Q N -1.197 118.646 119.800 0.072 0.000 2.390 25 Q HA -0.018 4.322 4.340 0.000 0.000 0.216 25 Q C 2.085 178.133 176.000 0.081 0.000 0.916 25 Q CA 0.032 55.869 55.803 0.056 0.000 0.911 25 Q CB 0.031 28.802 28.738 0.054 0.000 1.035 25 Q HN 0.225 nan 8.270 nan 0.000 0.541 26 F N 1.890 121.835 119.950 -0.009 0.000 2.060 26 F HA -0.116 4.411 4.527 0.000 0.000 0.295 26 F C 1.702 177.499 175.800 -0.005 0.000 1.120 26 F CA 1.832 59.828 58.000 -0.006 0.000 1.205 26 F CB -0.467 38.529 39.000 -0.005 0.000 0.986 26 F HN 0.084 nan 8.300 nan 0.000 0.470 27 N N 0.865 119.559 118.700 -0.010 0.000 2.091 27 N HA -0.236 4.504 4.740 0.000 0.000 0.193 27 N C 1.954 177.351 175.510 -0.187 0.000 1.021 27 N CA 1.290 54.257 53.050 -0.138 0.000 0.862 27 N CB -0.249 38.270 38.487 0.054 0.000 1.018 27 N HN 0.290 nan 8.380 nan 0.000 0.429 28 L N 1.480 122.639 121.223 -0.107 0.000 1.971 28 L HA -0.203 4.137 4.340 0.000 0.000 0.215 28 L C 2.410 179.201 176.870 -0.132 0.000 1.072 28 L CA 1.761 56.547 54.840 -0.090 0.000 0.758 28 L CB -0.995 41.032 42.059 -0.053 0.000 0.889 28 L HN 0.225 nan 8.230 nan 0.000 0.433 29 R N -0.973 119.426 120.500 -0.169 0.000 2.112 29 R HA -0.237 4.103 4.340 0.000 0.000 0.242 29 R C 2.198 178.369 176.300 -0.216 0.000 1.137 29 R CA 1.684 57.679 56.100 -0.175 0.000 0.944 29 R CB -0.350 29.837 30.300 -0.189 0.000 0.857 29 R HN 0.295 nan 8.270 nan 0.000 0.435 30 M N 0.458 119.842 119.600 -0.359 0.000 2.065 30 M HA -0.212 4.268 4.480 0.000 0.000 0.259 30 M C 2.279 178.478 176.300 -0.168 0.000 1.069 30 M CA 1.640 56.758 55.300 -0.303 0.000 1.110 30 M CB -1.237 31.107 32.600 -0.426 0.000 1.328 30 M HN 0.243 nan 8.290 nan 0.000 0.405 31 Q N -0.064 119.647 119.800 -0.149 0.000 2.308 31 Q HA -0.137 4.203 4.340 0.000 0.000 0.209 31 Q C 1.895 177.856 176.000 -0.064 0.000 0.985 31 Q CA 1.697 57.449 55.803 -0.084 0.000 0.881 31 Q CB 0.030 28.729 28.738 -0.066 0.000 0.917 31 Q HN 0.526 nan 8.270 nan 0.000 0.443 32 A N 0.593 123.369 122.820 -0.074 0.000 1.832 32 A HA -0.009 4.311 4.320 0.000 0.000 0.214 32 A C 2.259 179.816 177.584 -0.045 0.000 1.204 32 A CA 1.366 53.373 52.037 -0.051 0.000 0.606 32 A CB -1.120 17.849 19.000 -0.052 0.000 0.849 32 A HN 0.507 nan 8.150 nan 0.000 0.445 33 A N -0.539 122.249 122.820 -0.055 0.000 2.070 33 A HA 0.015 4.335 4.320 0.000 0.000 0.220 33 A C 1.868 179.430 177.584 -0.037 0.000 1.159 33 A CA 1.627 53.639 52.037 -0.042 0.000 0.656 33 A CB -0.613 18.359 19.000 -0.047 0.000 0.800 33 A HN 0.398 nan 8.150 nan 0.000 0.453 34 S N -0.232 115.441 115.700 -0.045 0.000 2.768 34 S HA 0.420 4.890 4.470 0.000 0.000 0.246 34 S C 1.302 175.887 174.600 -0.026 0.000 1.006 34 S CA 0.428 58.607 58.200 -0.035 0.000 1.075 34 S CB -0.848 62.327 63.200 -0.042 0.000 0.786 34 S HN 1.331 nan 8.310 nan 0.000 0.468 35 G N 2.095 110.881 108.800 -0.023 0.000 2.561 35 G HA2 -0.411 3.549 3.960 0.000 0.000 0.289 35 G HA3 -0.411 3.549 3.960 0.000 0.000 0.289 35 G C 0.168 175.058 174.900 -0.016 0.000 1.169 35 G CA 0.361 45.451 45.100 -0.016 0.000 0.980 35 G HN 0.552 nan 8.290 nan 0.000 0.550 36 Q N -0.914 118.879 119.800 -0.011 0.000 2.129 36 Q HA -0.231 4.109 4.340 0.000 0.000 0.458 36 Q C 1.270 177.266 176.000 -0.006 0.000 0.769 36 Q CA 1.620 57.418 55.803 -0.008 0.000 0.829 36 Q CB -0.963 27.769 28.738 -0.010 0.000 3.643 36 Q HN 2.045 nan 8.270 nan 0.000 0.888 37 L N 0.940 122.160 121.223 -0.005 0.000 3.798 37 L HA -0.285 4.055 4.340 0.000 0.000 0.582 37 L C 0.531 177.410 176.870 0.015 0.000 1.096 37 L CA 0.227 55.069 54.840 0.002 0.000 0.892 37 L CB -0.133 41.919 42.059 -0.011 0.000 1.181 37 L HN 0.529 nan 8.230 nan 0.000 0.772 38 Q N 0.819 120.633 119.800 0.024 0.000 2.403 38 Q HA 0.025 4.365 4.340 0.000 0.000 0.203 38 Q C 0.353 176.388 176.000 0.059 0.000 0.932 38 Q CA 0.492 56.311 55.803 0.026 0.000 0.945 38 Q CB 0.297 29.044 28.738 0.016 0.000 1.045 38 Q HN 0.672 nan 8.270 nan 0.000 0.511 39 Q N 1.234 121.090 119.800 0.094 0.000 3.207 39 Q HA 0.122 4.462 4.340 0.000 0.000 0.335 39 Q C 1.151 177.281 176.000 0.216 0.000 1.374 39 Q CA -0.027 55.906 55.803 0.216 0.000 1.023 39 Q CB 0.446 29.273 28.738 0.148 0.000 1.576 39 Q HN 0.293 nan 8.270 nan 0.000 0.515 40 S N 0.292 116.107 115.700 0.191 0.000 2.353 40 S HA -0.295 4.175 4.470 0.000 0.000 0.222 40 S C 1.753 176.447 174.600 0.157 0.000 1.035 40 S CA 1.791 60.065 58.200 0.123 0.000 1.025 40 S CB -0.899 62.347 63.200 0.076 0.000 0.902 40 S HN 0.828 nan 8.310 nan 0.000 0.440 41 H N 1.071 120.137 119.070 -0.006 0.000 2.431 41 H HA -0.079 4.477 4.556 0.000 0.000 0.297 41 H C 1.928 177.254 175.328 -0.003 0.000 1.115 41 H CA 1.117 57.163 56.048 -0.004 0.000 1.277 41 H CB -0.509 29.252 29.762 -0.003 0.000 1.372 41 H HN 0.272 nan 8.280 nan 0.000 0.516 42 L N 0.862 121.850 121.223 -0.393 0.000 2.013 42 L HA -0.195 4.145 4.340 0.000 0.000 0.212 42 L C 2.665 179.451 176.870 -0.140 0.000 1.073 42 L CA 1.560 56.191 54.840 -0.349 0.000 0.753 42 L CB -0.697 41.221 42.059 -0.235 0.000 0.890 42 L HN 0.393 nan 8.230 nan 0.000 0.432 43 L N -1.198 119.985 121.223 -0.067 0.000 2.042 43 L HA -0.269 4.071 4.340 0.000 0.000 0.210 43 L C 2.590 179.446 176.870 -0.024 0.000 1.076 43 L CA 1.301 56.121 54.840 -0.033 0.000 0.749 43 L CB -0.675 41.376 42.059 -0.014 0.000 0.893 43 L HN 0.210 nan 8.230 nan 0.000 0.432 44 K N 0.393 120.786 120.400 -0.011 0.000 2.001 44 K HA -0.166 4.154 4.320 0.000 0.000 0.214 44 K C 1.354 177.946 176.600 -0.014 0.000 1.050 44 K CA 1.438 57.726 56.287 0.003 0.000 0.934 44 K CB -0.244 32.276 32.500 0.033 0.000 0.718 44 K HN 0.328 nan 8.250 nan 0.000 0.443 45 Q N -0.870 118.906 119.800 -0.039 0.000 2.577 45 Q HA 0.107 4.447 4.340 0.000 0.000 0.183 45 Q C 1.237 177.212 176.000 -0.042 0.000 1.167 45 Q CA 0.392 56.169 55.803 -0.044 0.000 1.234 45 Q CB 0.148 28.838 28.738 -0.080 0.000 1.569 45 Q HN 0.023 nan 8.270 nan 0.000 0.656 46 V N -1.116 118.774 119.914 -0.040 0.000 0.595 46 V HA -0.506 3.614 4.120 0.000 0.000 0.092 46 V C 1.816 177.902 176.094 -0.013 0.000 1.786 46 V CA 2.669 64.953 62.300 -0.027 0.000 3.384 46 V CB -1.422 30.382 31.823 -0.032 0.000 0.670 46 V HN 0.749 nan 8.190 nan 0.000 0.691 47 R N -0.181 120.313 120.500 -0.011 0.000 2.127 47 R HA -0.162 4.178 4.340 0.000 0.000 0.238 47 R C 2.239 178.538 176.300 -0.002 0.000 1.134 47 R CA 2.077 58.175 56.100 -0.002 0.000 0.975 47 R CB -0.337 29.962 30.300 -0.001 0.000 0.865 47 R HN 0.617 nan 8.270 nan 0.000 0.447 48 R N 0.659 121.156 120.500 -0.005 0.000 2.075 48 R HA -0.096 4.244 4.340 0.000 0.000 0.232 48 R C 1.614 177.912 176.300 -0.003 0.000 1.126 48 R CA 1.757 57.855 56.100 -0.003 0.000 0.963 48 R CB -0.113 30.185 30.300 -0.003 0.000 0.858 48 R HN 0.154 nan 8.270 nan 0.000 0.435 49 D N -0.366 120.031 120.400 -0.006 0.000 2.103 49 D HA -0.174 4.466 4.640 0.000 0.000 0.190 49 D C 1.849 178.148 176.300 -0.002 0.000 0.997 49 D CA 1.523 55.520 54.000 -0.005 0.000 0.833 49 D CB -0.333 40.462 40.800 -0.008 0.000 0.961 49 D HN -0.050 nan 8.370 nan 0.000 0.447 50 V N 1.232 121.146 119.914 -0.001 0.000 2.313 50 V HA -0.349 3.771 4.120 0.000 0.000 0.253 50 V C 2.357 178.452 176.094 0.002 0.000 1.070 50 V CA 2.046 64.347 62.300 0.002 0.000 1.057 50 V CB -1.046 30.780 31.823 0.005 0.000 0.653 50 V HN 0.269 nan 8.190 nan 0.000 0.450 51 A N -0.120 122.701 122.820 0.002 0.000 1.837 51 A HA -0.297 4.023 4.320 0.000 0.000 0.216 51 A C 2.332 179.917 177.584 0.001 0.000 1.210 51 A CA 2.390 54.428 52.037 0.002 0.000 0.632 51 A CB -0.762 18.239 19.000 0.002 0.000 0.843 51 A HN 0.477 nan 8.150 nan 0.000 0.448 52 R N -0.889 119.612 120.500 0.001 0.000 2.133 52 R HA -0.205 4.135 4.340 0.000 0.000 0.245 52 R C 2.079 178.379 176.300 0.001 0.000 1.137 52 R CA 2.039 58.139 56.100 0.001 0.000 0.947 52 R CB -0.952 29.348 30.300 0.000 0.000 0.865 52 R HN 0.445 nan 8.270 nan 0.000 0.437 53 V N 1.237 121.151 119.914 0.000 0.000 2.252 53 V HA -0.303 3.817 4.120 0.000 0.000 0.249 53 V C 2.174 178.269 176.094 0.000 0.000 1.056 53 V CA 1.958 64.258 62.300 0.000 0.000 1.022 53 V CB -0.488 31.335 31.823 0.000 0.000 0.641 53 V HN 0.360 nan 8.190 nan 0.000 0.445 54 K N -0.241 120.159 120.400 0.001 0.000 2.211 54 K HA -0.117 4.203 4.320 0.000 0.000 0.203 54 K C 2.233 178.834 176.600 0.001 0.000 1.050 54 K CA 1.685 57.972 56.287 0.001 0.000 0.945 54 K CB -0.406 32.095 32.500 0.002 0.000 0.732 54 K HN 0.547 nan 8.250 nan 0.000 0.451 55 T N 1.892 116.447 114.554 0.001 0.000 2.643 55 T HA -0.097 4.253 4.350 0.000 0.000 0.264 55 T C 1.167 175.867 174.700 0.001 0.000 1.045 55 T CA 0.731 62.831 62.100 0.001 0.000 1.155 55 T CB -0.023 68.846 68.868 0.001 0.000 0.863 55 T HN -0.045 nan 8.240 nan 0.000 0.420 56 L N 1.371 122.595 121.223 0.001 0.000 2.464 56 L HA 0.190 4.530 4.340 0.000 0.000 0.224 56 L C 1.557 178.427 176.870 0.000 0.000 1.219 56 L CA 0.349 55.189 54.840 0.000 0.000 0.831 56 L CB 0.058 42.117 42.059 0.000 0.000 1.284 56 L HN 0.393 nan 8.230 nan 0.000 0.522 57 L N -0.252 120.971 121.223 -0.000 0.000 4.596 57 L HA -0.392 3.948 4.340 0.000 0.000 0.380 57 L C 1.551 178.420 176.870 -0.000 0.000 0.745 57 L CA 2.512 57.351 54.840 -0.000 0.000 2.543 57 L CB -1.257 40.801 42.059 -0.001 0.000 0.940 57 L HN 0.957 nan 8.230 nan 0.000 0.663 58 N N -0.155 118.545 118.700 -0.000 0.000 2.063 58 N HA -0.208 4.532 4.740 0.000 0.000 0.192 58 N C 1.376 176.886 175.510 0.000 0.000 1.071 58 N CA 1.596 54.646 53.050 0.000 0.000 0.858 58 N CB -0.128 38.359 38.487 0.000 0.000 1.050 58 N HN 0.733 nan 8.380 nan 0.000 0.434 59 E N 1.436 121.636 120.200 0.000 0.000 2.233 59 E HA -0.211 4.139 4.350 0.000 0.000 0.199 59 E C 1.690 178.290 176.600 0.000 0.000 1.004 59 E CA 1.180 57.580 56.400 0.000 0.000 0.819 59 E CB -0.459 29.242 29.700 0.000 0.000 0.738 59 E HN 0.365 nan 8.360 nan 0.000 0.478 60 K N 0.923 121.323 120.400 -0.000 0.000 2.059 60 K HA -0.054 4.266 4.320 0.000 0.000 0.212 60 K C 0.931 177.531 176.600 -0.000 0.000 1.050 60 K CA 1.176 57.463 56.287 -0.000 0.000 0.927 60 K CB -0.782 31.718 32.500 -0.000 0.000 0.714 60 K HN 0.319 nan 8.250 nan 0.000 0.447 61 A N 0.790 123.610 122.820 -0.000 0.000 2.580 61 A HA 0.291 4.611 4.320 0.000 0.000 0.244 61 A C 0.674 178.257 177.584 -0.000 0.000 1.045 61 A CA 1.126 53.162 52.037 -0.001 0.000 0.761 61 A CB -0.197 18.803 19.000 -0.001 0.000 0.962 61 A HN 0.492 nan 8.150 nan 0.000 0.512 62 G N 0.525 109.324 108.800 -0.001 0.000 2.599 62 G HA2 0.620 4.580 3.960 0.000 0.000 0.235 62 G HA3 0.620 4.580 3.960 0.000 0.000 0.235 62 G C -0.448 174.451 174.900 -0.000 0.000 3.235 62 G CA 0.254 45.354 45.100 -0.000 0.000 0.824 62 G HN 2.337 nan 8.290 nan 0.000 0.510 63 A N 0.000 122.820 122.820 -0.001 0.000 2.254 63 A HA 0.000 4.320 4.320 0.000 0.000 0.244 63 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 63 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486