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 3ofc_1_Y 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 K N -0.712 119.690 120.400 0.004 0.000 3.056 2 K HA 0.445 4.765 4.320 0.000 0.000 0.231 2 K C 1.490 178.092 176.600 0.003 0.000 2.020 2 K CA 0.797 57.086 56.287 0.004 0.000 1.343 2 K CB -0.368 32.134 32.500 0.004 0.000 2.325 2 K HN 0.146 nan 8.250 nan 0.000 0.513 3 A N 1.904 124.726 122.820 0.003 0.000 2.015 3 A HA -0.142 4.178 4.320 0.000 0.000 0.219 3 A C 1.990 179.576 177.584 0.003 0.000 1.163 3 A CA 1.748 53.787 52.037 0.003 0.000 0.646 3 A CB -0.353 18.649 19.000 0.003 0.000 0.806 3 A HN 0.221 nan 8.150 nan 0.000 0.448 4 K N 0.039 120.441 120.400 0.003 0.000 1.985 4 K HA -0.193 4.127 4.320 0.000 0.000 0.210 4 K C 1.883 178.484 176.600 0.002 0.000 1.047 4 K CA 1.821 58.110 56.287 0.003 0.000 0.932 4 K CB -0.194 32.308 32.500 0.003 0.000 0.716 4 K HN 0.667 nan 8.250 nan 0.000 0.439 5 E N 0.606 120.807 120.200 0.002 0.000 2.072 5 E HA -0.126 4.224 4.350 0.000 0.000 0.190 5 E C 0.458 177.059 176.600 0.002 0.000 0.982 5 E CA -0.119 56.282 56.400 0.002 0.000 0.803 5 E CB -0.120 29.581 29.700 0.002 0.000 0.755 5 E HN 0.077 nan 8.360 nan 0.000 0.453 6 L N 1.856 123.080 121.223 0.002 0.000 2.640 6 L HA -0.092 4.248 4.340 0.000 0.000 0.280 6 L C 0.149 177.020 176.870 0.002 0.000 1.229 6 L CA 0.744 55.585 54.840 0.002 0.000 0.919 6 L CB -0.553 41.507 42.059 0.002 0.000 1.168 6 L HN 0.181 nan 8.230 nan 0.000 0.496 7 R N 3.149 123.650 120.500 0.001 0.000 2.855 7 R HA -0.194 4.146 4.340 0.000 0.000 0.288 7 R C -0.346 175.955 176.300 0.001 0.000 0.942 7 R CA 1.284 57.385 56.100 0.001 0.000 0.705 7 R CB -1.448 28.853 30.300 0.001 0.000 1.791 7 R HN 0.740 nan 8.270 nan 0.000 0.478 8 E N 1.880 122.080 120.200 0.001 0.000 3.303 8 E HA 0.204 4.554 4.350 0.000 0.000 0.142 8 E C -1.269 175.331 176.600 0.000 0.000 0.921 8 E CA 0.117 56.517 56.400 0.001 0.000 1.460 8 E CB 0.108 29.809 29.700 0.001 0.000 1.036 8 E HN 0.527 nan 8.360 nan 0.000 0.407 9 K N -0.872 119.528 120.400 0.000 0.000 7.265 9 K HA -0.149 4.171 4.320 0.000 0.000 0.656 9 K C 0.156 176.756 176.600 -0.000 0.000 2.578 9 K CA 0.930 57.217 56.287 -0.000 0.000 1.945 9 K CB -0.980 31.520 32.500 -0.001 0.000 2.193 9 K HN 0.115 nan 8.250 nan 0.000 0.248 10 S N 1.573 117.272 115.700 -0.001 0.000 2.496 10 S HA -0.033 4.437 4.470 0.000 0.000 0.224 10 S C 1.615 176.214 174.600 -0.001 0.000 0.996 10 S CA 0.516 58.715 58.200 -0.001 0.000 0.927 10 S CB 0.252 63.452 63.200 -0.001 0.000 0.774 10 S HN 0.387 nan 8.310 nan 0.000 0.524 11 V N 2.285 122.198 119.914 -0.002 0.000 2.256 11 V HA -0.097 4.023 4.120 0.000 0.000 0.240 11 V C 2.517 178.610 176.094 -0.002 0.000 1.036 11 V CA 1.353 63.652 62.300 -0.002 0.000 1.008 11 V CB -0.630 31.192 31.823 -0.002 0.000 0.648 11 V HN 0.374 nan 8.190 nan 0.000 0.453 12 E N 0.167 120.366 120.200 -0.002 0.000 2.095 12 E HA -0.371 3.980 4.350 0.000 0.000 0.212 12 E C 2.204 178.803 176.600 -0.001 0.000 1.044 12 E CA 2.303 58.702 56.400 -0.001 0.000 0.857 12 E CB -0.266 29.434 29.700 -0.001 0.000 0.764 12 E HN 0.673 nan 8.360 nan 0.000 0.462 13 E N 0.060 120.259 120.200 -0.001 0.000 2.110 13 E HA -0.152 4.198 4.350 0.000 0.000 0.193 13 E C 2.008 178.607 176.600 -0.001 0.000 0.988 13 E CA 0.252 56.652 56.400 -0.001 0.000 0.804 13 E CB 0.038 29.738 29.700 -0.000 0.000 0.745 13 E HN 0.058 nan 8.360 nan 0.000 0.458 14 L N 1.221 122.443 121.223 -0.002 0.000 2.450 14 L HA -0.121 4.219 4.340 0.000 0.000 0.224 14 L C 1.174 178.042 176.870 -0.004 0.000 1.149 14 L CA 1.542 56.380 54.840 -0.003 0.000 0.816 14 L CB -0.974 41.083 42.059 -0.003 0.000 0.932 14 L HN 0.233 nan 8.230 nan 0.000 0.449 15 N N -1.700 116.998 118.700 -0.003 0.000 2.245 15 N HA -0.101 4.639 4.740 0.000 0.000 0.185 15 N C 1.495 177.003 175.510 -0.003 0.000 1.036 15 N CA 1.293 54.340 53.050 -0.004 0.000 0.857 15 N CB 0.002 38.487 38.487 -0.004 0.000 1.015 15 N HN 0.155 nan 8.380 nan 0.000 0.436 16 T N 1.258 115.812 114.554 -0.001 0.000 2.699 16 T HA -0.238 4.112 4.350 0.000 0.000 0.268 16 T C 1.705 176.406 174.700 0.001 0.000 1.036 16 T CA 1.734 63.834 62.100 0.000 0.000 1.147 16 T CB -0.405 68.463 68.868 0.001 0.000 0.862 16 T HN 0.371 nan 8.240 nan 0.000 0.446 17 E N 1.646 121.847 120.200 0.000 0.000 2.026 17 E HA -0.181 4.169 4.350 0.000 0.000 0.206 17 E C 2.078 178.678 176.600 0.001 0.000 1.028 17 E CA 1.310 57.711 56.400 0.001 0.000 0.845 17 E CB -1.016 28.684 29.700 0.000 0.000 0.772 17 E HN 0.266 nan 8.360 nan 0.000 0.462 18 L N -0.313 120.908 121.223 -0.003 0.000 2.081 18 L HA -0.156 4.184 4.340 0.000 0.000 0.212 18 L C 2.284 179.150 176.870 -0.006 0.000 1.080 18 L CA 1.538 56.374 54.840 -0.007 0.000 0.754 18 L CB -0.806 41.246 42.059 -0.012 0.000 0.893 18 L HN 0.342 nan 8.230 nan 0.000 0.433 19 L N -0.757 120.464 121.223 -0.003 0.000 2.376 19 L HA -0.107 4.233 4.340 0.000 0.000 0.219 19 L C 2.065 178.940 176.870 0.007 0.000 1.133 19 L CA 1.130 55.970 54.840 -0.000 0.000 0.816 19 L CB -1.194 40.864 42.059 -0.001 0.000 0.933 19 L HN 0.324 nan 8.230 nan 0.000 0.449 20 N N -0.748 117.957 118.700 0.009 0.000 2.047 20 N HA -0.124 4.616 4.740 0.000 0.000 0.193 20 N C 1.801 177.328 175.510 0.028 0.000 1.055 20 N CA 1.096 54.154 53.050 0.014 0.000 0.847 20 N CB -0.157 38.336 38.487 0.010 0.000 1.038 20 N HN 0.128 nan 8.380 nan 0.000 0.427 21 L N 0.590 121.830 121.223 0.028 0.000 1.978 21 L HA -0.226 4.114 4.340 0.000 0.000 0.218 21 L C 2.244 179.148 176.870 0.057 0.000 1.075 21 L CA 0.877 55.745 54.840 0.047 0.000 0.767 21 L CB -0.937 41.139 42.059 0.028 0.000 0.890 21 L HN 0.280 nan 8.230 nan 0.000 0.434 22 L N -0.079 121.152 121.223 0.013 0.000 1.950 22 L HA -0.206 4.134 4.340 0.000 0.000 0.233 22 L C 2.535 179.424 176.870 0.032 0.000 1.090 22 L CA 1.843 56.674 54.840 -0.016 0.000 0.809 22 L CB -0.852 41.191 42.059 -0.027 0.000 0.905 22 L HN 0.189 nan 8.230 nan 0.000 0.439 23 R N -0.186 120.333 120.500 0.033 0.000 1.419 23 R HA -0.050 4.290 4.340 0.000 0.000 0.062 23 R C 1.588 177.933 176.300 0.075 0.000 0.448 23 R CA 0.182 56.314 56.100 0.053 0.000 2.080 23 R CB -1.090 29.227 30.300 0.029 0.000 0.473 23 R HN 0.382 nan 8.270 nan 0.000 0.770 24 E N 0.877 121.105 120.200 0.046 0.000 2.940 24 E HA -0.400 3.950 4.350 0.000 0.000 0.213 24 E C 1.593 178.223 176.600 0.049 0.000 0.874 24 E CA 2.224 58.643 56.400 0.031 0.000 1.423 24 E CB -0.927 28.779 29.700 0.011 0.000 1.452 24 E HN 0.555 nan 8.360 nan 0.000 0.461 25 Q N -0.450 119.383 119.800 0.055 0.000 2.376 25 Q HA -0.171 4.169 4.340 0.000 0.000 0.211 25 Q C 2.023 178.080 176.000 0.094 0.000 0.986 25 Q CA 1.581 57.417 55.803 0.055 0.000 0.886 25 Q CB -0.088 28.680 28.738 0.051 0.000 0.927 25 Q HN 0.381 nan 8.270 nan 0.000 0.457 26 F N -0.529 119.413 119.950 -0.013 0.000 2.453 26 F HA 0.158 4.685 4.527 -0.000 0.000 0.284 26 F C 1.405 177.199 175.800 -0.010 0.000 1.065 26 F CA 0.702 58.696 58.000 -0.010 0.000 1.411 26 F CB -0.063 38.932 39.000 -0.008 0.000 1.131 26 F HN 0.016 nan 8.300 nan 0.000 0.582 27 N N 0.949 119.765 118.700 0.193 0.000 2.142 27 N HA -0.155 4.585 4.740 0.000 0.000 0.186 27 N C 1.956 177.427 175.510 -0.065 0.000 1.023 27 N CA 1.380 54.468 53.050 0.063 0.000 0.852 27 N CB -0.209 38.356 38.487 0.129 0.000 0.998 27 N HN 0.272 nan 8.380 nan 0.000 0.424 28 L N 1.313 122.514 121.223 -0.037 0.000 1.963 28 L HA -0.265 4.075 4.340 0.000 0.000 0.220 28 L C 2.778 179.586 176.870 -0.103 0.000 1.076 28 L CA 1.430 56.235 54.840 -0.059 0.000 0.772 28 L CB -0.438 41.594 42.059 -0.044 0.000 0.892 28 L HN 0.240 nan 8.230 nan 0.000 0.435 29 R N -0.641 119.778 120.500 -0.135 0.000 2.112 29 R HA -0.251 4.089 4.340 0.000 0.000 0.242 29 R C 2.331 178.497 176.300 -0.223 0.000 1.137 29 R CA 2.002 57.999 56.100 -0.171 0.000 0.944 29 R CB -0.235 29.945 30.300 -0.201 0.000 0.857 29 R HN 0.278 nan 8.270 nan 0.000 0.435 30 M N 0.630 120.012 119.600 -0.363 0.000 2.082 30 M HA -0.251 4.229 4.480 0.000 0.000 0.258 30 M C 2.342 178.542 176.300 -0.168 0.000 1.071 30 M CA 1.778 56.880 55.300 -0.331 0.000 1.103 30 M CB -1.288 31.046 32.600 -0.445 0.000 1.307 30 M HN 0.309 nan 8.290 nan 0.000 0.409 31 Q N -0.426 119.297 119.800 -0.127 0.000 2.045 31 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 31 Q C 1.973 177.936 176.000 -0.063 0.000 0.991 31 Q CA 2.392 58.153 55.803 -0.071 0.000 0.851 31 Q CB -0.124 28.584 28.738 -0.049 0.000 0.911 31 Q HN 0.497 nan 8.270 nan 0.000 0.418 32 A N 0.785 123.564 122.820 -0.069 0.000 1.883 32 A HA -0.132 4.188 4.320 0.000 0.000 0.217 32 A C 2.309 179.863 177.584 -0.051 0.000 1.186 32 A CA 1.916 53.922 52.037 -0.052 0.000 0.624 32 A CB -1.095 17.873 19.000 -0.053 0.000 0.822 32 A HN 0.600 nan 8.150 nan 0.000 0.444 33 A N 0.176 122.955 122.820 -0.069 0.000 1.972 33 A HA -0.023 4.297 4.320 0.000 0.000 0.219 33 A C 2.128 179.682 177.584 -0.049 0.000 1.169 33 A CA 1.877 53.878 52.037 -0.060 0.000 0.635 33 A CB -0.810 18.143 19.000 -0.079 0.000 0.810 33 A HN 1.064 nan 8.150 nan 0.000 0.446 34 S N -1.699 113.969 115.700 -0.052 0.000 2.763 34 S HA 0.417 4.887 4.470 0.000 0.000 0.237 34 S C 1.285 175.869 174.600 -0.026 0.000 0.966 34 S CA 0.823 59.000 58.200 -0.038 0.000 1.017 34 S CB -0.546 62.630 63.200 -0.041 0.000 0.780 34 S HN 1.823 nan 8.310 nan 0.000 0.476 35 G N 0.597 109.382 108.800 -0.024 0.000 2.284 35 G HA2 -0.308 3.652 3.960 0.000 0.000 0.247 35 G HA3 -0.308 3.652 3.960 0.000 0.000 0.247 35 G C 0.347 175.239 174.900 -0.014 0.000 1.012 35 G CA 0.405 45.495 45.100 -0.017 0.000 0.618 35 G HN 0.607 nan 8.290 nan 0.000 0.521 36 Q N -0.395 119.395 119.800 -0.017 0.000 2.997 36 Q HA 0.697 5.037 4.340 0.000 0.000 0.214 36 Q C 1.099 177.092 176.000 -0.011 0.000 1.153 36 Q CA -0.269 55.526 55.803 -0.012 0.000 0.478 36 Q CB 0.368 29.098 28.738 -0.013 0.000 5.352 36 Q HN 0.763 nan 8.270 nan 0.000 0.337 37 L N 1.447 122.664 121.223 -0.010 0.000 3.147 37 L HA -0.284 4.056 4.340 0.000 0.000 0.550 37 L C -0.047 176.828 176.870 0.007 0.000 1.001 37 L CA -0.198 54.638 54.840 -0.006 0.000 1.283 37 L CB 0.138 42.186 42.059 -0.018 0.000 1.248 37 L HN 0.745 nan 8.230 nan 0.000 0.613 38 Q N 2.120 121.932 119.800 0.019 0.000 2.123 38 Q HA -0.038 4.302 4.340 0.000 0.000 0.196 38 Q C 0.702 176.736 176.000 0.058 0.000 0.958 38 Q CA 1.925 57.746 55.803 0.030 0.000 0.841 38 Q CB 0.067 28.822 28.738 0.028 0.000 0.915 38 Q HN 0.784 nan 8.270 nan 0.000 0.455 39 Q N 0.479 120.332 119.800 0.087 0.000 2.655 39 Q HA 0.323 4.663 4.340 0.000 0.000 0.228 39 Q C 0.339 176.434 176.000 0.158 0.000 1.186 39 Q CA 0.149 56.077 55.803 0.209 0.000 1.004 39 Q CB 0.855 29.802 28.738 0.349 0.000 1.242 39 Q HN 0.156 nan 8.270 nan 0.000 0.558 40 S N 1.902 117.675 115.700 0.122 0.000 2.380 40 S HA -0.363 4.107 4.470 0.000 0.000 0.229 40 S C 1.700 176.324 174.600 0.040 0.000 1.043 40 S CA 1.867 60.101 58.200 0.056 0.000 1.038 40 S CB -1.070 62.161 63.200 0.052 0.000 0.872 40 S HN 0.955 nan 8.310 nan 0.000 0.456 41 H N 0.846 119.913 119.070 -0.005 0.000 2.523 41 H HA -0.063 4.494 4.556 0.000 0.000 0.296 41 H C 1.739 177.066 175.328 -0.002 0.000 1.106 41 H CA 1.188 57.234 56.048 -0.003 0.000 1.230 41 H CB -0.449 29.311 29.762 -0.002 0.000 1.359 41 H HN 0.268 nan 8.280 nan 0.000 0.552 42 L N 0.759 121.653 121.223 -0.549 0.000 1.994 42 L HA -0.129 4.211 4.340 0.000 0.000 0.208 42 L C 2.559 179.321 176.870 -0.180 0.000 1.071 42 L CA 1.508 56.094 54.840 -0.425 0.000 0.745 42 L CB -1.008 40.860 42.059 -0.319 0.000 0.892 42 L HN 0.406 nan 8.230 nan 0.000 0.431 43 L N -0.790 120.366 121.223 -0.112 0.000 2.089 43 L HA -0.294 4.046 4.340 0.000 0.000 0.213 43 L C 2.536 179.381 176.870 -0.042 0.000 1.079 43 L CA 1.544 56.347 54.840 -0.061 0.000 0.758 43 L CB -0.617 41.416 42.059 -0.043 0.000 0.891 43 L HN 0.255 nan 8.230 nan 0.000 0.433 44 K N 0.550 120.930 120.400 -0.035 0.000 1.985 44 K HA -0.141 4.179 4.320 0.000 0.000 0.210 44 K C 1.090 177.682 176.600 -0.013 0.000 1.047 44 K CA 0.848 57.128 56.287 -0.012 0.000 0.932 44 K CB -0.199 32.307 32.500 0.009 0.000 0.716 44 K HN 0.400 nan 8.250 nan 0.000 0.439 45 Q N -0.157 119.631 119.800 -0.021 0.000 2.584 45 Q HA 0.126 4.466 4.340 0.000 0.000 0.235 45 Q C 0.724 176.707 176.000 -0.029 0.000 1.079 45 Q CA 0.234 56.025 55.803 -0.019 0.000 0.977 45 Q CB 0.936 29.662 28.738 -0.020 0.000 1.293 45 Q HN 0.046 nan 8.270 nan 0.000 0.553 46 V N -1.398 118.504 119.914 -0.019 0.000 0.626 46 V HA -0.467 3.653 4.120 0.000 0.000 0.092 46 V C 2.111 178.201 176.094 -0.006 0.000 1.542 46 V CA 2.010 64.302 62.300 -0.014 0.000 3.297 46 V CB -1.631 30.178 31.823 -0.023 0.000 0.565 46 V HN 1.033 nan 8.190 nan 0.000 0.574 47 R N -0.041 120.454 120.500 -0.008 0.000 2.159 47 R HA -0.259 4.081 4.340 0.000 0.000 0.252 47 R C 2.295 178.595 176.300 0.000 0.000 1.144 47 R CA 2.721 58.819 56.100 -0.002 0.000 0.961 47 R CB -0.297 30.000 30.300 -0.005 0.000 0.877 47 R HN 0.672 nan 8.270 nan 0.000 0.444 48 R N -0.134 120.366 120.500 -0.001 0.000 2.062 48 R HA -0.063 4.277 4.340 0.000 0.000 0.226 48 R C 1.883 178.184 176.300 0.002 0.000 1.125 48 R CA 1.180 57.281 56.100 0.002 0.000 0.966 48 R CB -0.554 29.748 30.300 0.003 0.000 0.861 48 R HN 0.275 nan 8.270 nan 0.000 0.433 49 D N 0.743 121.143 120.400 0.000 0.000 2.133 49 D HA -0.137 4.503 4.640 0.000 0.000 0.195 49 D C 2.009 178.310 176.300 0.002 0.000 0.997 49 D CA 0.945 54.946 54.000 0.001 0.000 0.840 49 D CB -0.262 40.538 40.800 -0.001 0.000 0.947 49 D HN -0.057 nan 8.370 nan 0.000 0.452 50 V N 1.214 121.130 119.914 0.003 0.000 2.287 50 V HA -0.295 3.825 4.120 0.000 0.000 0.248 50 V C 2.506 178.602 176.094 0.004 0.000 1.053 50 V CA 1.962 64.265 62.300 0.005 0.000 1.027 50 V CB -0.851 30.976 31.823 0.007 0.000 0.646 50 V HN 0.229 nan 8.190 nan 0.000 0.447 51 A N -0.317 122.505 122.820 0.004 0.000 1.892 51 A HA -0.295 4.025 4.320 0.000 0.000 0.218 51 A C 2.319 179.905 177.584 0.004 0.000 1.188 51 A CA 2.271 54.310 52.037 0.004 0.000 0.631 51 A CB -0.573 18.430 19.000 0.004 0.000 0.822 51 A HN 0.531 nan 8.150 nan 0.000 0.447 52 R N -0.954 119.548 120.500 0.003 0.000 2.103 52 R HA -0.133 4.207 4.340 0.000 0.000 0.234 52 R C 2.043 178.345 176.300 0.003 0.000 1.132 52 R CA 1.705 57.806 56.100 0.003 0.000 0.925 52 R CB -0.907 29.395 30.300 0.003 0.000 0.842 52 R HN 0.338 nan 8.270 nan 0.000 0.430 53 V N 1.643 121.559 119.914 0.003 0.000 2.439 53 V HA -0.323 3.797 4.120 0.000 0.000 0.253 53 V C 1.983 178.079 176.094 0.002 0.000 1.074 53 V CA 1.928 64.229 62.300 0.002 0.000 1.076 53 V CB -0.395 31.429 31.823 0.002 0.000 0.664 53 V HN 0.388 nan 8.190 nan 0.000 0.461 54 K N -1.314 119.087 120.400 0.003 0.000 2.262 54 K HA -0.002 4.318 4.320 0.000 0.000 0.200 54 K C 2.143 178.744 176.600 0.002 0.000 1.049 54 K CA 1.101 57.389 56.287 0.002 0.000 0.979 54 K CB -0.154 32.347 32.500 0.003 0.000 0.773 54 K HN 0.438 nan 8.250 nan 0.000 0.474 55 T N 1.840 116.395 114.554 0.002 0.000 2.668 55 T HA -0.059 4.291 4.350 0.000 0.000 0.262 55 T C 0.670 175.372 174.700 0.002 0.000 1.045 55 T CA 0.617 62.718 62.100 0.002 0.000 1.152 55 T CB -0.095 68.774 68.868 0.003 0.000 0.864 55 T HN -0.080 nan 8.240 nan 0.000 0.419 56 L N 2.470 123.694 121.223 0.002 0.000 2.506 56 L HA 0.129 4.469 4.340 0.000 0.000 0.281 56 L C 1.092 177.962 176.870 0.001 0.000 1.228 56 L CA 0.525 55.366 54.840 0.002 0.000 0.850 56 L CB 0.061 42.121 42.059 0.002 0.000 1.110 56 L HN 0.483 nan 8.230 nan 0.000 0.496 57 L N 1.734 122.958 121.223 0.001 0.000 3.211 57 L HA -0.297 4.043 4.340 0.000 0.000 0.417 57 L C 0.876 177.746 176.870 0.001 0.000 0.707 57 L CA 1.899 56.740 54.840 0.001 0.000 2.938 57 L CB -1.191 40.869 42.059 0.001 0.000 0.825 57 L HN 0.713 nan 8.230 nan 0.000 0.704 58 N N 0.278 118.978 118.700 0.001 0.000 2.280 58 N HA 0.106 4.846 4.740 0.000 0.000 0.192 58 N C 1.349 176.859 175.510 0.001 0.000 1.109 58 N CA 0.920 53.970 53.050 0.001 0.000 0.855 58 N CB 0.173 38.661 38.487 0.001 0.000 0.974 58 N HN 0.895 nan 8.380 nan 0.000 0.482 59 E N -1.111 119.089 120.200 0.001 0.000 2.330 59 E HA 0.106 4.456 4.350 0.000 0.000 0.200 59 E C 1.722 178.323 176.600 0.001 0.000 0.922 59 E CA 0.289 56.689 56.400 0.001 0.000 0.935 59 E CB -0.139 29.562 29.700 0.001 0.000 0.917 59 E HN 0.092 nan 8.360 nan 0.000 0.491 60 K N 0.891 121.292 120.400 0.001 0.000 2.076 60 K HA 0.164 4.484 4.320 0.000 0.000 0.204 60 K C 0.746 177.346 176.600 0.000 0.000 1.051 60 K CA 0.907 57.194 56.287 0.001 0.000 0.949 60 K CB -0.014 32.486 32.500 0.001 0.000 0.726 60 K HN 0.216 nan 8.250 nan 0.000 0.443 61 A N -0.607 122.213 122.820 0.000 0.000 2.246 61 A HA 0.497 4.817 4.320 0.000 0.000 0.291 61 A C 1.002 178.586 177.584 0.000 0.000 1.103 61 A CA 0.007 52.044 52.037 0.000 0.000 0.844 61 A CB -0.063 18.937 19.000 -0.000 0.000 1.136 61 A HN 0.526 nan 8.150 nan 0.000 0.500 62 G N -1.979 106.821 108.800 0.000 0.000 2.205 62 G HA2 0.138 4.098 3.960 0.000 0.000 0.269 62 G HA3 0.138 4.098 3.960 0.000 0.000 0.269 62 G C 0.520 175.420 174.900 0.000 0.000 0.977 62 G CA 1.548 46.648 45.100 0.000 0.000 0.652 62 G HN 2.340 nan 8.290 nan 0.000 0.539 63 A N 0.000 122.820 122.820 0.000 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 0.000 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