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 3oas_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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 0.670 121.073 120.400 0.006 0.000 1.801 2 K HA 0.761 5.081 4.320 0.000 0.000 0.309 2 K C 1.016 177.618 176.600 0.004 0.000 0.932 2 K CA 0.201 56.490 56.287 0.004 0.000 0.487 2 K CB 0.060 32.562 32.500 0.004 0.000 3.409 2 K HN -0.068 nan 8.250 nan 0.000 1.215 3 A N 1.053 123.875 122.820 0.003 0.000 2.147 3 A HA 0.042 4.362 4.320 0.000 0.000 0.211 3 A C 1.435 179.020 177.584 0.003 0.000 1.160 3 A CA 0.943 52.981 52.037 0.003 0.000 0.781 3 A CB -0.211 18.790 19.000 0.002 0.000 0.842 3 A HN 0.353 nan 8.150 nan 0.000 0.475 4 K N 1.143 121.545 120.400 0.003 0.000 2.281 4 K HA -0.075 4.245 4.320 0.000 0.000 0.203 4 K C 0.164 176.766 176.600 0.004 0.000 1.046 4 K CA 0.928 57.217 56.287 0.004 0.000 0.938 4 K CB 0.074 32.576 32.500 0.004 0.000 0.737 4 K HN 0.332 nan 8.250 nan 0.000 0.458 5 E N 0.931 121.134 120.200 0.004 0.000 2.280 5 E HA 0.195 4.545 4.350 0.000 0.000 0.279 5 E C -0.735 175.867 176.600 0.003 0.000 1.325 5 E CA 0.035 56.438 56.400 0.004 0.000 1.486 5 E CB -0.115 29.588 29.700 0.005 0.000 1.466 5 E HN 0.177 nan 8.360 nan 0.000 0.473 6 L N 0.364 121.589 121.223 0.003 0.000 2.562 6 L HA 0.372 4.712 4.340 0.000 0.000 0.266 6 L C 0.377 177.249 176.870 0.002 0.000 0.949 6 L CA -0.698 54.143 54.840 0.002 0.000 0.879 6 L CB 2.039 44.100 42.059 0.002 0.000 1.278 6 L HN 0.210 nan 8.230 nan 0.000 0.404 7 R N 2.563 123.064 120.500 0.002 0.000 3.322 7 R HA -0.120 4.220 4.340 0.000 0.000 0.266 7 R C -0.419 175.882 176.300 0.001 0.000 1.072 7 R CA 0.861 56.962 56.100 0.002 0.000 0.715 7 R CB -0.518 29.783 30.300 0.001 0.000 1.199 7 R HN 0.735 nan 8.270 nan 0.000 0.421 8 E N 1.344 121.545 120.200 0.002 0.000 3.406 8 E HA 0.159 4.509 4.350 0.000 0.000 0.210 8 E C -0.677 175.924 176.600 0.001 0.000 1.167 8 E CA -0.948 55.453 56.400 0.001 0.000 1.132 8 E CB 0.949 30.650 29.700 0.002 0.000 1.309 8 E HN 0.260 nan 8.360 nan 0.000 0.424 9 K N 0.459 120.859 120.400 0.001 0.000 6.244 9 K HA -0.217 4.103 4.320 0.000 0.000 0.672 9 K C 0.389 176.990 176.600 0.001 0.000 1.917 9 K CA 0.801 57.088 56.287 0.001 0.000 1.561 9 K CB -1.472 31.028 32.500 0.000 0.000 1.816 9 K HN 0.335 nan 8.250 nan 0.000 0.310 10 S N 2.658 118.358 115.700 0.001 0.000 2.402 10 S HA -0.124 4.346 4.470 0.000 0.000 0.233 10 S C 1.550 176.150 174.600 0.000 0.000 1.030 10 S CA 1.367 59.567 58.200 0.001 0.000 1.003 10 S CB -0.008 63.192 63.200 0.001 0.000 0.813 10 S HN 0.474 nan 8.310 nan 0.000 0.477 11 V N 1.548 121.461 119.914 -0.000 0.000 3.186 11 V HA -0.108 4.012 4.120 0.000 0.000 0.270 11 V C 2.107 178.200 176.094 -0.001 0.000 1.149 11 V CA 1.637 63.936 62.300 -0.001 0.000 1.160 11 V CB -0.852 30.970 31.823 -0.001 0.000 0.758 11 V HN 0.547 nan 8.190 nan 0.000 0.516 12 E N -0.465 119.735 120.200 -0.000 0.000 2.102 12 E HA -0.085 4.265 4.350 0.000 0.000 0.190 12 E C 2.146 178.746 176.600 0.001 0.000 0.971 12 E CA 0.426 56.826 56.400 0.000 0.000 0.821 12 E CB -0.098 29.602 29.700 0.001 0.000 0.777 12 E HN 0.508 nan 8.360 nan 0.000 0.460 13 E N 1.070 121.271 120.200 0.001 0.000 2.273 13 E HA -0.192 4.158 4.350 0.000 0.000 0.198 13 E C 2.163 178.764 176.600 0.001 0.000 1.002 13 E CA 0.820 57.221 56.400 0.002 0.000 0.828 13 E CB -0.112 29.589 29.700 0.002 0.000 0.747 13 E HN 0.361 nan 8.360 nan 0.000 0.491 14 L N -0.005 121.218 121.223 0.000 0.000 2.072 14 L HA -0.117 4.223 4.340 0.000 0.000 0.205 14 L C 1.490 178.359 176.870 -0.002 0.000 1.079 14 L CA 1.070 55.909 54.840 -0.001 0.000 0.752 14 L CB -0.453 41.605 42.059 -0.002 0.000 0.906 14 L HN 0.041 nan 8.230 nan 0.000 0.436 15 N N -1.042 117.657 118.700 -0.002 0.000 2.434 15 N HA -0.018 4.722 4.740 0.000 0.000 0.196 15 N C 1.028 176.537 175.510 -0.001 0.000 1.183 15 N CA 0.134 53.182 53.050 -0.003 0.000 0.849 15 N CB 0.310 38.795 38.487 -0.004 0.000 0.992 15 N HN 0.263 nan 8.380 nan 0.000 0.460 16 T N 0.195 114.749 114.554 0.001 0.000 2.980 16 T HA 0.007 4.357 4.350 0.000 0.000 0.239 16 T C 1.523 176.226 174.700 0.005 0.000 1.011 16 T CA 0.519 62.621 62.100 0.003 0.000 1.171 16 T CB -0.034 68.837 68.868 0.004 0.000 0.873 16 T HN 0.144 nan 8.240 nan 0.000 0.431 17 E N 1.213 121.416 120.200 0.005 0.000 2.268 17 E HA -0.014 4.336 4.350 0.000 0.000 0.195 17 E C 2.013 178.616 176.600 0.005 0.000 0.995 17 E CA 0.153 56.557 56.400 0.007 0.000 0.836 17 E CB -0.107 29.597 29.700 0.007 0.000 0.763 17 E HN 0.149 nan 8.360 nan 0.000 0.491 18 L N 0.491 121.713 121.223 -0.000 0.000 2.127 18 L HA -0.173 4.167 4.340 0.000 0.000 0.211 18 L C 1.377 178.244 176.870 -0.005 0.000 1.089 18 L CA 1.609 56.445 54.840 -0.007 0.000 0.757 18 L CB -0.131 41.922 42.059 -0.010 0.000 0.899 18 L HN 0.202 nan 8.230 nan 0.000 0.434 19 L N -0.862 120.362 121.223 0.002 0.000 2.640 19 L HA 0.118 4.458 4.340 0.000 0.000 0.230 19 L C 1.725 178.604 176.870 0.016 0.000 1.123 19 L CA 0.163 55.007 54.840 0.007 0.000 0.900 19 L CB -0.362 41.700 42.059 0.006 0.000 1.146 19 L HN 0.151 nan 8.230 nan 0.000 0.484 20 N N -0.155 118.555 118.700 0.017 0.000 2.176 20 N HA 0.022 4.762 4.740 0.000 0.000 0.187 20 N C 1.524 177.054 175.510 0.034 0.000 1.043 20 N CA 1.120 54.184 53.050 0.023 0.000 0.851 20 N CB -0.206 38.293 38.487 0.019 0.000 1.018 20 N HN 0.155 nan 8.380 nan 0.000 0.436 21 L N 0.656 121.900 121.223 0.036 0.000 2.610 21 L HA 0.087 4.427 4.340 0.000 0.000 0.232 21 L C 0.723 177.641 176.870 0.079 0.000 1.149 21 L CA -0.254 54.621 54.840 0.059 0.000 0.872 21 L CB -0.154 41.935 42.059 0.051 0.000 0.992 21 L HN 0.153 nan 8.230 nan 0.000 0.447 22 L N -0.309 120.944 121.223 0.049 0.000 2.347 22 L HA -0.051 4.289 4.340 0.000 0.000 0.172 22 L C 2.088 179.024 176.870 0.110 0.000 1.009 22 L CA 0.696 55.557 54.840 0.035 0.000 0.974 22 L CB -0.008 42.057 42.059 0.011 0.000 1.427 22 L HN 0.105 nan 8.230 nan 0.000 0.507 23 R N 0.168 120.725 120.500 0.094 0.000 2.139 23 R HA -0.171 4.169 4.340 0.000 0.000 0.243 23 R C 1.592 177.970 176.300 0.130 0.000 1.145 23 R CA 1.655 57.856 56.100 0.169 0.000 0.976 23 R CB -0.966 29.398 30.300 0.106 0.000 0.866 23 R HN 0.646 nan 8.270 nan 0.000 0.449 24 E N 0.421 120.668 120.200 0.079 0.000 2.478 24 E HA -0.158 4.192 4.350 0.000 0.000 0.198 24 E C 1.721 178.349 176.600 0.045 0.000 1.046 24 E CA 0.584 57.013 56.400 0.049 0.000 0.870 24 E CB 0.127 29.846 29.700 0.033 0.000 0.818 24 E HN 0.461 nan 8.360 nan 0.000 0.527 25 Q N -1.074 118.772 119.800 0.076 0.000 2.384 25 Q HA 0.019 4.359 4.340 0.000 0.000 0.264 25 Q C 1.528 177.576 176.000 0.079 0.000 0.825 25 Q CA -0.201 55.638 55.803 0.059 0.000 0.984 25 Q CB 0.074 28.846 28.738 0.057 0.000 1.183 25 Q HN 0.190 nan 8.270 nan 0.000 0.537 26 F N 1.641 121.587 119.950 -0.007 0.000 2.098 26 F HA 0.041 4.568 4.527 -0.000 0.000 0.294 26 F C 1.342 177.137 175.800 -0.008 0.000 1.107 26 F CA 2.053 60.049 58.000 -0.007 0.000 1.234 26 F CB -0.059 38.938 39.000 -0.005 0.000 1.002 26 F HN 0.086 nan 8.300 nan 0.000 0.472 27 N N 0.607 119.383 118.700 0.127 0.000 2.396 27 N HA -0.109 4.631 4.740 0.000 0.000 0.180 27 N C 2.002 177.471 175.510 -0.068 0.000 1.028 27 N CA 0.623 53.668 53.050 -0.009 0.000 0.893 27 N CB -0.103 38.461 38.487 0.129 0.000 0.967 27 N HN 0.300 nan 8.380 nan 0.000 0.440 28 L N 1.319 122.521 121.223 -0.036 0.000 2.093 28 L HA -0.042 4.298 4.340 0.000 0.000 0.208 28 L C 1.063 177.880 176.870 -0.089 0.000 1.085 28 L CA 1.738 56.548 54.840 -0.050 0.000 0.755 28 L CB -0.337 41.707 42.059 -0.026 0.000 0.904 28 L HN 0.115 nan 8.230 nan 0.000 0.435 29 R N -0.651 119.770 120.500 -0.131 0.000 2.346 29 R HA 0.052 4.392 4.340 0.000 0.000 0.225 29 R C 1.311 177.472 176.300 -0.233 0.000 0.987 29 R CA 0.038 56.040 56.100 -0.163 0.000 1.106 29 R CB 0.028 30.231 30.300 -0.161 0.000 1.090 29 R HN 0.302 nan 8.270 nan 0.000 0.502 30 M N 0.079 119.543 119.600 -0.226 0.000 2.496 30 M HA 0.105 4.585 4.480 0.000 0.000 0.330 30 M C 0.160 176.391 176.300 -0.115 0.000 1.133 30 M CA 0.762 55.937 55.300 -0.208 0.000 0.964 30 M CB 0.688 33.141 32.600 -0.245 0.000 1.401 30 M HN 0.129 nan 8.290 nan 0.000 0.520 31 Q N -1.164 118.579 119.800 -0.096 0.000 2.245 31 Q HA 0.320 4.660 4.340 0.000 0.000 0.236 31 Q C 1.354 177.319 176.000 -0.058 0.000 0.842 31 Q CA 0.267 56.030 55.803 -0.065 0.000 0.945 31 Q CB 0.625 29.329 28.738 -0.056 0.000 1.122 31 Q HN 0.484 nan 8.270 nan 0.000 0.506 32 A N 0.543 123.324 122.820 -0.066 0.000 2.263 32 A HA 0.260 4.580 4.320 0.000 0.000 0.205 32 A C 1.435 178.991 177.584 -0.047 0.000 1.226 32 A CA 1.247 53.252 52.037 -0.054 0.000 0.810 32 A CB -0.216 18.750 19.000 -0.056 0.000 0.784 32 A HN 0.343 nan 8.150 nan 0.000 0.486 33 A N -2.426 120.365 122.820 -0.049 0.000 1.704 33 A HA 0.265 4.585 4.320 0.000 0.000 0.205 33 A C 1.713 179.276 177.584 -0.034 0.000 1.837 33 A CA 0.811 52.824 52.037 -0.040 0.000 1.364 33 A CB -0.469 18.504 19.000 -0.044 0.000 1.377 33 A HN 0.267 nan 8.150 nan 0.000 0.390 34 S N 0.548 116.224 115.700 -0.039 0.000 2.595 34 S HA 0.297 4.767 4.470 0.000 0.000 0.235 34 S C 1.260 175.844 174.600 -0.026 0.000 0.974 34 S CA 0.831 59.013 58.200 -0.030 0.000 0.942 34 S CB -0.511 62.670 63.200 -0.032 0.000 0.766 34 S HN 1.849 nan 8.310 nan 0.000 0.536 35 G N 1.913 110.696 108.800 -0.028 0.000 2.370 35 G HA2 -0.238 3.722 3.960 0.000 0.000 0.293 35 G HA3 -0.238 3.722 3.960 0.000 0.000 0.293 35 G C -0.430 174.456 174.900 -0.023 0.000 0.992 35 G CA -0.038 45.048 45.100 -0.024 0.000 1.247 35 G HN 0.525 nan 8.290 nan 0.000 0.505 36 Q N -0.919 118.864 119.800 -0.028 0.000 2.397 36 Q HA 0.728 5.068 4.340 0.000 0.000 0.275 36 Q C 0.429 176.408 176.000 -0.033 0.000 1.090 36 Q CA -1.197 54.590 55.803 -0.027 0.000 0.809 36 Q CB 2.313 31.035 28.738 -0.026 0.000 1.362 36 Q HN 0.626 nan 8.270 nan 0.000 0.431 37 L N 1.903 123.107 121.223 -0.031 0.000 2.826 37 L HA -0.289 4.051 4.340 0.000 0.000 0.520 37 L C 0.473 177.315 176.870 -0.046 0.000 1.002 37 L CA 0.375 55.191 54.840 -0.040 0.000 1.275 37 L CB -0.279 41.748 42.059 -0.053 0.000 1.319 37 L HN 0.900 nan 8.230 nan 0.000 0.648 38 Q N 1.358 121.136 119.800 -0.036 0.000 2.392 38 Q HA -0.011 4.329 4.340 0.000 0.000 0.203 38 Q C 0.130 176.106 176.000 -0.040 0.000 0.917 38 Q CA 0.079 55.865 55.803 -0.028 0.000 0.939 38 Q CB 0.299 29.032 28.738 -0.008 0.000 1.063 38 Q HN 0.528 nan 8.270 nan 0.000 0.516 39 Q N 0.761 120.508 119.800 -0.087 0.000 2.465 39 Q HA 0.049 4.389 4.340 0.000 0.000 0.237 39 Q C 0.679 176.517 176.000 -0.271 0.000 1.288 39 Q CA 0.070 55.751 55.803 -0.205 0.000 0.888 39 Q CB 0.380 28.890 28.738 -0.380 0.000 1.570 39 Q HN 0.112 nan 8.270 nan 0.000 0.532 40 S N 1.059 116.702 115.700 -0.095 0.000 2.383 40 S HA -0.236 4.234 4.470 0.000 0.000 0.229 40 S C 1.296 175.860 174.600 -0.060 0.000 1.030 40 S CA 1.714 59.882 58.200 -0.052 0.000 1.002 40 S CB -0.390 62.819 63.200 0.016 0.000 0.829 40 S HN 0.934 nan 8.310 nan 0.000 0.467 41 H N 0.547 119.616 119.070 -0.002 0.000 2.568 41 H HA 0.203 4.759 4.556 0.000 0.000 0.281 41 H C 1.713 177.041 175.328 -0.001 0.000 1.028 41 H CA 0.532 56.579 56.048 -0.001 0.000 1.199 41 H CB -0.426 29.336 29.762 -0.000 0.000 1.352 41 H HN 0.283 nan 8.280 nan 0.000 0.605 42 L N 0.011 121.036 121.223 -0.330 0.000 2.017 42 L HA -0.177 4.163 4.340 0.000 0.000 0.208 42 L C 1.752 178.579 176.870 -0.073 0.000 1.073 42 L CA 0.821 55.533 54.840 -0.213 0.000 0.745 42 L CB -0.175 41.754 42.059 -0.215 0.000 0.894 42 L HN 0.347 nan 8.230 nan 0.000 0.432 43 L N -0.065 121.124 121.223 -0.057 0.000 2.013 43 L HA -0.287 4.053 4.340 0.000 0.000 0.212 43 L C 2.573 179.443 176.870 -0.000 0.000 1.073 43 L CA 1.791 56.617 54.840 -0.024 0.000 0.753 43 L CB -1.530 40.517 42.059 -0.022 0.000 0.890 43 L HN 0.275 nan 8.230 nan 0.000 0.432 44 K N -0.159 120.251 120.400 0.017 0.000 2.063 44 K HA -0.159 4.161 4.320 0.000 0.000 0.208 44 K C 1.256 177.881 176.600 0.042 0.000 1.048 44 K CA 0.872 57.182 56.287 0.037 0.000 0.928 44 K CB -0.110 32.428 32.500 0.064 0.000 0.713 44 K HN 0.206 nan 8.250 nan 0.000 0.442 45 Q N -1.292 118.540 119.800 0.055 0.000 2.526 45 Q HA 0.166 4.506 4.340 0.000 0.000 0.207 45 Q C 0.508 176.525 176.000 0.028 0.000 1.078 45 Q CA 1.057 56.893 55.803 0.054 0.000 1.041 45 Q CB 0.687 29.475 28.738 0.084 0.000 1.228 45 Q HN 0.050 nan 8.270 nan 0.000 0.603 46 V N -1.518 118.413 119.914 0.028 0.000 2.112 46 V HA -0.391 3.729 4.120 0.000 0.000 0.103 46 V C 1.036 177.143 176.094 0.021 0.000 0.457 46 V CA 2.220 64.534 62.300 0.022 0.000 1.359 46 V CB -1.608 30.225 31.823 0.017 0.000 1.601 46 V HN 0.784 nan 8.190 nan 0.000 0.928 47 R N -0.305 120.207 120.500 0.022 0.000 2.450 47 R HA 0.284 4.624 4.340 0.000 0.000 0.149 47 R C 2.152 178.463 176.300 0.018 0.000 1.895 47 R CA 0.205 56.316 56.100 0.019 0.000 1.488 47 R CB 0.107 30.418 30.300 0.017 0.000 1.316 47 R HN 0.334 nan 8.270 nan 0.000 0.474 48 R N 1.084 121.595 120.500 0.019 0.000 2.165 48 R HA -0.188 4.152 4.340 0.000 0.000 0.254 48 R C 1.638 177.947 176.300 0.015 0.000 1.153 48 R CA 2.363 58.473 56.100 0.016 0.000 0.971 48 R CB -0.312 29.998 30.300 0.017 0.000 0.878 48 R HN 0.410 nan 8.270 nan 0.000 0.449 49 D N -0.484 119.926 120.400 0.017 0.000 2.219 49 D HA -0.085 4.555 4.640 0.000 0.000 0.205 49 D C 1.784 178.092 176.300 0.013 0.000 0.970 49 D CA 0.972 54.981 54.000 0.015 0.000 0.851 49 D CB 0.024 40.834 40.800 0.017 0.000 0.943 49 D HN 0.086 nan 8.370 nan 0.000 0.488 50 V N 1.425 121.347 119.914 0.015 0.000 2.594 50 V HA -0.165 3.955 4.120 0.000 0.000 0.253 50 V C 2.465 178.566 176.094 0.011 0.000 1.069 50 V CA 1.420 63.728 62.300 0.013 0.000 1.082 50 V CB -0.777 31.055 31.823 0.015 0.000 0.680 50 V HN 0.146 nan 8.190 nan 0.000 0.469 51 A N 0.204 123.031 122.820 0.011 0.000 2.172 51 A HA -0.126 4.194 4.320 0.000 0.000 0.216 51 A C 2.374 179.963 177.584 0.008 0.000 1.154 51 A CA 1.294 53.337 52.037 0.009 0.000 0.701 51 A CB -0.335 18.670 19.000 0.009 0.000 0.789 51 A HN 0.580 nan 8.150 nan 0.000 0.465 52 R N -1.159 119.346 120.500 0.009 0.000 2.175 52 R HA 0.072 4.412 4.340 0.000 0.000 0.202 52 R C 1.515 177.819 176.300 0.007 0.000 1.018 52 R CA 0.914 57.018 56.100 0.007 0.000 1.029 52 R CB -0.196 30.108 30.300 0.008 0.000 0.959 52 R HN 0.314 nan 8.270 nan 0.000 0.480 53 V N 1.542 121.460 119.914 0.008 0.000 3.186 53 V HA -0.163 3.957 4.120 0.000 0.000 0.270 53 V C 1.649 177.747 176.094 0.006 0.000 1.149 53 V CA 1.612 63.916 62.300 0.007 0.000 1.160 53 V CB -0.559 31.269 31.823 0.008 0.000 0.758 53 V HN 0.265 nan 8.190 nan 0.000 0.516 54 K N -0.748 119.656 120.400 0.006 0.000 2.273 54 K HA 0.071 4.391 4.320 0.000 0.000 0.206 54 K C 2.287 178.889 176.600 0.005 0.000 1.072 54 K CA 0.889 57.179 56.287 0.006 0.000 0.953 54 K CB -0.238 32.266 32.500 0.006 0.000 1.043 54 K HN 0.274 nan 8.250 nan 0.000 0.477 55 T N 2.817 117.374 114.554 0.005 0.000 2.580 55 T HA -0.127 4.223 4.350 0.000 0.000 0.265 55 T C 1.593 176.295 174.700 0.004 0.000 1.063 55 T CA 1.204 63.307 62.100 0.005 0.000 1.170 55 T CB -0.165 68.706 68.868 0.005 0.000 0.863 55 T HN 0.005 nan 8.240 nan 0.000 0.418 56 L N 0.984 122.210 121.223 0.004 0.000 2.456 56 L HA 0.090 4.430 4.340 0.000 0.000 0.224 56 L C 2.046 178.918 176.870 0.003 0.000 1.148 56 L CA 0.952 55.794 54.840 0.004 0.000 0.825 56 L CB -1.252 40.809 42.059 0.004 0.000 0.937 56 L HN 0.311 nan 8.230 nan 0.000 0.450 57 L N -0.539 120.687 121.223 0.004 0.000 2.567 57 L HA 0.002 4.342 4.340 0.000 0.000 0.225 57 L C 1.548 178.419 176.870 0.003 0.000 1.119 57 L CA 0.620 55.462 54.840 0.003 0.000 0.871 57 L CB -0.215 41.846 42.059 0.003 0.000 1.036 57 L HN 0.242 nan 8.230 nan 0.000 0.459 58 N N 0.594 119.296 118.700 0.003 0.000 2.336 58 N HA -0.128 4.612 4.740 0.000 0.000 0.177 58 N C 1.527 177.038 175.510 0.002 0.000 1.018 58 N CA 0.950 54.002 53.050 0.003 0.000 0.878 58 N CB 0.139 38.628 38.487 0.003 0.000 0.997 58 N HN 0.481 nan 8.380 nan 0.000 0.433 59 E N 0.508 120.709 120.200 0.002 0.000 2.510 59 E HA -0.149 4.201 4.350 0.000 0.000 0.202 59 E C 0.946 177.547 176.600 0.002 0.000 1.072 59 E CA 0.699 57.101 56.400 0.002 0.000 0.883 59 E CB -0.192 29.509 29.700 0.002 0.000 0.818 59 E HN 0.155 nan 8.360 nan 0.000 0.548 60 K N 1.522 121.923 120.400 0.002 0.000 2.790 60 K HA 0.154 4.474 4.320 0.000 0.000 0.229 60 K C -0.483 176.118 176.600 0.001 0.000 1.040 60 K CA -0.004 56.283 56.287 0.001 0.000 1.211 60 K CB -0.060 32.441 32.500 0.002 0.000 1.002 60 K HN 0.166 nan 8.250 nan 0.000 0.479 61 A N 0.277 123.098 122.820 0.001 0.000 2.310 61 A HA 0.457 4.777 4.320 0.000 0.000 0.300 61 A C 1.115 178.699 177.584 0.001 0.000 1.269 61 A CA 0.308 52.346 52.037 0.001 0.000 0.909 61 A CB -0.062 18.938 19.000 0.001 0.000 1.144 61 A HN 0.598 nan 8.150 nan 0.000 0.540 62 G N 1.368 110.169 108.800 0.001 0.000 2.396 62 G HA2 0.106 4.066 3.960 0.000 0.000 0.242 62 G HA3 0.106 4.066 3.960 0.000 0.000 0.242 62 G C 0.574 175.475 174.900 0.001 0.000 1.069 62 G CA 0.827 45.928 45.100 0.001 0.000 0.633 62 G HN 2.334 nan 8.290 nan 0.000 0.517 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