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 2qam_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 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 1.120 121.521 120.400 0.003 0.000 1.980 2 K HA -0.094 4.226 4.320 0.000 0.000 0.231 2 K C 1.863 178.464 176.600 0.002 0.000 1.018 2 K CA 2.132 58.420 56.287 0.002 0.000 1.063 2 K CB -0.439 32.063 32.500 0.003 0.000 0.731 2 K HN 0.407 nan 8.250 nan 0.000 0.456 3 A N 1.428 124.249 122.820 0.002 0.000 2.119 3 A HA -0.143 4.177 4.320 0.000 0.000 0.217 3 A C 2.036 179.621 177.584 0.001 0.000 1.153 3 A CA 1.480 53.518 52.037 0.002 0.000 0.692 3 A CB -0.454 18.547 19.000 0.002 0.000 0.799 3 A HN 0.449 nan 8.150 nan 0.000 0.458 4 K N 0.136 120.537 120.400 0.002 0.000 2.113 4 K HA -0.226 4.094 4.320 0.000 0.000 0.208 4 K C 1.378 177.979 176.600 0.001 0.000 1.047 4 K CA 1.787 58.075 56.287 0.001 0.000 0.928 4 K CB -0.116 32.385 32.500 0.001 0.000 0.716 4 K HN 0.377 nan 8.250 nan 0.000 0.446 5 E N 0.674 120.875 120.200 0.001 0.000 2.208 5 E HA -0.071 4.279 4.350 0.000 0.000 0.193 5 E C 0.747 177.347 176.600 0.001 0.000 0.988 5 E CA 0.248 56.648 56.400 0.001 0.000 0.828 5 E CB -0.104 29.597 29.700 0.001 0.000 0.763 5 E HN 0.254 nan 8.360 nan 0.000 0.478 6 L N 1.169 122.393 121.223 0.001 0.000 2.483 6 L HA -0.011 4.329 4.340 0.000 0.000 0.275 6 L C 1.691 178.561 176.870 0.001 0.000 1.220 6 L CA 0.847 55.688 54.840 0.001 0.000 0.833 6 L CB -0.059 42.001 42.059 0.001 0.000 1.102 6 L HN 0.313 nan 8.230 nan 0.000 0.490 7 R N 0.399 120.899 120.500 0.000 0.000 3.870 7 R HA -0.214 4.126 4.340 0.000 0.000 0.463 7 R C 1.164 177.464 176.300 0.000 0.000 0.790 7 R CA 1.399 57.499 56.100 0.000 0.000 1.576 7 R CB -0.603 29.698 30.300 0.000 0.000 2.233 7 R HN 0.707 nan 8.270 nan 0.000 0.463 8 E N 1.493 121.693 120.200 0.000 0.000 2.273 8 E HA -0.096 4.254 4.350 0.000 0.000 0.198 8 E C 0.119 176.719 176.600 -0.000 0.000 1.002 8 E CA 1.603 58.003 56.400 -0.000 0.000 0.828 8 E CB -0.207 29.493 29.700 -0.000 0.000 0.747 8 E HN 0.366 nan 8.360 nan 0.000 0.491 9 K N -0.902 119.498 120.400 -0.000 0.000 7.415 9 K HA -0.187 4.133 4.320 0.000 0.000 0.652 9 K C 1.110 177.710 176.600 -0.001 0.000 2.588 9 K CA 0.705 56.991 56.287 -0.001 0.000 1.948 9 K CB -0.872 31.628 32.500 -0.001 0.000 2.086 9 K HN 0.171 nan 8.250 nan 0.000 0.274 10 S N 0.968 116.668 115.700 -0.001 0.000 2.426 10 S HA -0.343 4.127 4.470 0.000 0.000 0.259 10 S C 1.789 176.388 174.600 -0.002 0.000 1.096 10 S CA 2.073 60.272 58.200 -0.001 0.000 1.219 10 S CB -0.894 62.305 63.200 -0.001 0.000 1.124 10 S HN 0.509 nan 8.310 nan 0.000 0.436 11 V N 2.199 122.112 119.914 -0.002 0.000 2.428 11 V HA -0.256 3.864 4.120 0.000 0.000 0.255 11 V C 2.538 178.631 176.094 -0.002 0.000 1.080 11 V CA 2.516 64.815 62.300 -0.002 0.000 1.083 11 V CB -1.188 30.633 31.823 -0.002 0.000 0.665 11 V HN 0.533 nan 8.190 nan 0.000 0.461 12 E N -1.303 118.896 120.200 -0.002 0.000 2.364 12 E HA 0.003 4.353 4.350 0.000 0.000 0.196 12 E C 2.212 178.811 176.600 -0.002 0.000 0.990 12 E CA 0.036 56.435 56.400 -0.002 0.000 0.886 12 E CB -0.088 29.611 29.700 -0.001 0.000 0.866 12 E HN 0.485 nan 8.360 nan 0.000 0.493 13 E N 0.662 120.861 120.200 -0.001 0.000 2.028 13 E HA -0.128 4.222 4.350 0.000 0.000 0.191 13 E C 1.979 178.579 176.600 -0.001 0.000 0.988 13 E CA 0.618 57.017 56.400 -0.001 0.000 0.799 13 E CB -0.181 29.519 29.700 -0.001 0.000 0.755 13 E HN 0.169 nan 8.360 nan 0.000 0.447 14 L N 1.762 122.984 121.223 -0.002 0.000 1.991 14 L HA -0.289 4.051 4.340 0.000 0.000 0.221 14 L C 2.114 178.982 176.870 -0.003 0.000 1.079 14 L CA 2.552 57.390 54.840 -0.002 0.000 0.778 14 L CB -2.080 39.977 42.059 -0.003 0.000 0.893 14 L HN 0.292 nan 8.230 nan 0.000 0.437 15 N N -1.565 117.133 118.700 -0.004 0.000 2.149 15 N HA -0.187 4.553 4.740 0.000 0.000 0.188 15 N C 1.467 176.975 175.510 -0.003 0.000 1.019 15 N CA 1.778 54.825 53.050 -0.004 0.000 0.857 15 N CB -0.715 37.769 38.487 -0.004 0.000 0.997 15 N HN 0.285 nan 8.380 nan 0.000 0.426 16 T N 1.196 115.749 114.554 -0.002 0.000 2.529 16 T HA -0.250 4.100 4.350 0.000 0.000 0.261 16 T C 1.722 176.422 174.700 0.000 0.000 1.110 16 T CA 2.064 64.164 62.100 -0.001 0.000 1.192 16 T CB -0.633 68.235 68.868 -0.001 0.000 0.864 16 T HN 0.652 nan 8.240 nan 0.000 0.407 17 E N 1.929 122.129 120.200 0.000 0.000 2.160 17 E HA -0.110 4.240 4.350 0.000 0.000 0.195 17 E C 2.090 178.692 176.600 0.003 0.000 0.991 17 E CA 0.751 57.152 56.400 0.002 0.000 0.810 17 E CB -0.855 28.846 29.700 0.002 0.000 0.742 17 E HN 0.256 nan 8.360 nan 0.000 0.466 18 L N 0.143 121.366 121.223 0.000 0.000 2.013 18 L HA -0.170 4.170 4.340 0.000 0.000 0.212 18 L C 2.086 178.956 176.870 -0.000 0.000 1.073 18 L CA 1.761 56.600 54.840 -0.002 0.000 0.753 18 L CB -0.795 41.260 42.059 -0.006 0.000 0.890 18 L HN 0.293 nan 8.230 nan 0.000 0.432 19 L N -0.016 121.207 121.223 0.000 0.000 2.046 19 L HA -0.211 4.129 4.340 0.000 0.000 0.208 19 L C 2.313 179.190 176.870 0.011 0.000 1.077 19 L CA 1.732 56.575 54.840 0.003 0.000 0.747 19 L CB -1.058 41.003 42.059 0.002 0.000 0.896 19 L HN 0.387 nan 8.230 nan 0.000 0.432 20 N N -0.439 118.267 118.700 0.009 0.000 2.021 20 N HA -0.250 4.490 4.740 0.000 0.000 0.198 20 N C 1.719 177.244 175.510 0.024 0.000 1.041 20 N CA 1.749 54.806 53.050 0.012 0.000 0.862 20 N CB -0.386 38.105 38.487 0.007 0.000 1.048 20 N HN 0.237 nan 8.380 nan 0.000 0.427 21 L N 0.794 122.033 121.223 0.025 0.000 1.973 21 L HA -0.033 4.307 4.340 0.000 0.000 0.208 21 L C 0.972 177.877 176.870 0.059 0.000 1.073 21 L CA 0.253 55.118 54.840 0.042 0.000 0.746 21 L CB -0.921 41.155 42.059 0.030 0.000 0.891 21 L HN 0.192 nan 8.230 nan 0.000 0.433 22 L N 1.656 122.895 121.223 0.026 0.000 2.780 22 L HA -0.091 4.249 4.340 0.000 0.000 0.275 22 L C 0.910 177.800 176.870 0.033 0.000 1.153 22 L CA 0.564 55.405 54.840 0.002 0.000 0.993 22 L CB -0.409 41.636 42.059 -0.022 0.000 1.319 22 L HN 0.329 nan 8.230 nan 0.000 0.479 23 R N 2.005 122.552 120.500 0.079 0.000 1.706 23 R HA -0.359 3.981 4.340 0.000 0.000 0.091 23 R C 1.600 178.002 176.300 0.171 0.000 0.932 23 R CA 2.174 58.379 56.100 0.176 0.000 1.944 23 R CB -1.466 28.879 30.300 0.075 0.000 0.506 23 R HN 0.836 nan 8.270 nan 0.000 0.707 24 E N 0.641 120.895 120.200 0.090 0.000 2.070 24 E HA -0.223 4.127 4.350 0.000 0.000 0.197 24 E C 2.005 178.639 176.600 0.056 0.000 1.004 24 E CA 1.982 58.416 56.400 0.057 0.000 0.805 24 E CB -0.025 29.693 29.700 0.031 0.000 0.744 24 E HN 0.537 nan 8.360 nan 0.000 0.451 25 Q N -0.901 118.944 119.800 0.076 0.000 2.259 25 Q HA -0.077 4.263 4.340 0.000 0.000 0.201 25 Q C 1.997 178.045 176.000 0.080 0.000 0.938 25 Q CA 0.432 56.269 55.803 0.057 0.000 0.872 25 Q CB -0.054 28.715 28.738 0.052 0.000 0.971 25 Q HN 0.296 nan 8.270 nan 0.000 0.494 26 F N 1.941 121.885 119.950 -0.009 0.000 2.046 26 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 26 F C 1.592 177.388 175.800 -0.007 0.000 1.123 26 F CA 2.228 60.224 58.000 -0.007 0.000 1.199 26 F CB -0.359 38.638 39.000 -0.006 0.000 0.972 26 F HN 0.137 nan 8.300 nan 0.000 0.474 27 N N 0.860 119.610 118.700 0.083 0.000 2.036 27 N HA -0.241 4.499 4.740 0.000 0.000 0.195 27 N C 1.985 177.419 175.510 -0.126 0.000 1.037 27 N CA 1.815 54.839 53.050 -0.043 0.000 0.855 27 N CB -0.684 37.852 38.487 0.081 0.000 1.033 27 N HN 0.254 nan 8.380 nan 0.000 0.423 28 L N 0.621 121.806 121.223 -0.064 0.000 2.034 28 L HA -0.274 4.066 4.340 0.000 0.000 0.217 28 L C 2.306 179.112 176.870 -0.106 0.000 1.077 28 L CA 1.729 56.529 54.840 -0.067 0.000 0.769 28 L CB -0.730 41.303 42.059 -0.044 0.000 0.890 28 L HN 0.258 nan 8.230 nan 0.000 0.435 29 R N -0.780 119.624 120.500 -0.160 0.000 2.088 29 R HA -0.187 4.153 4.340 0.000 0.000 0.232 29 R C 2.369 178.548 176.300 -0.200 0.000 1.136 29 R CA 1.800 57.791 56.100 -0.181 0.000 0.926 29 R CB -0.297 29.861 30.300 -0.238 0.000 0.837 29 R HN 0.250 nan 8.270 nan 0.000 0.429 30 M N 0.065 119.476 119.600 -0.314 0.000 2.106 30 M HA -0.235 4.245 4.480 0.000 0.000 0.259 30 M C 2.141 178.360 176.300 -0.136 0.000 1.068 30 M CA 1.717 56.871 55.300 -0.243 0.000 1.100 30 M CB -1.284 31.132 32.600 -0.305 0.000 1.351 30 M HN 0.246 nan 8.290 nan 0.000 0.404 31 Q N 0.011 119.740 119.800 -0.119 0.000 2.368 31 Q HA -0.050 4.290 4.340 0.000 0.000 0.210 31 Q C 1.792 177.760 176.000 -0.053 0.000 0.982 31 Q CA 1.693 57.456 55.803 -0.067 0.000 0.884 31 Q CB 0.054 28.761 28.738 -0.052 0.000 0.933 31 Q HN 0.610 nan 8.270 nan 0.000 0.460 32 A N -0.897 121.885 122.820 -0.064 0.000 2.055 32 A HA 0.382 4.702 4.320 0.000 0.000 0.205 32 A C 1.849 179.405 177.584 -0.046 0.000 1.235 32 A CA 0.494 52.503 52.037 -0.046 0.000 0.822 32 A CB -0.076 18.898 19.000 -0.043 0.000 0.903 32 A HN 0.344 nan 8.150 nan 0.000 0.473 33 A N -0.186 122.596 122.820 -0.064 0.000 2.235 33 A HA 0.312 4.632 4.320 0.000 0.000 0.208 33 A C 1.018 178.575 177.584 -0.044 0.000 1.172 33 A CA 1.145 53.149 52.037 -0.055 0.000 0.786 33 A CB -0.336 18.620 19.000 -0.073 0.000 0.804 33 A HN 0.339 nan 8.150 nan 0.000 0.479 34 S N -1.167 114.508 115.700 -0.041 0.000 2.977 34 S HA 0.480 4.950 4.470 0.000 0.000 0.250 34 S C 1.005 175.592 174.600 -0.022 0.000 1.005 34 S CA 0.090 58.273 58.200 -0.030 0.000 1.081 34 S CB 0.129 63.309 63.200 -0.032 0.000 1.018 34 S HN 1.467 nan 8.310 nan 0.000 0.539 35 G N 2.670 111.457 108.800 -0.020 0.000 2.557 35 G HA2 -0.443 3.517 3.960 0.000 0.000 0.292 35 G HA3 -0.443 3.517 3.960 0.000 0.000 0.292 35 G C 0.326 175.218 174.900 -0.013 0.000 1.162 35 G CA 0.934 46.026 45.100 -0.014 0.000 0.964 35 G HN 0.557 nan 8.290 nan 0.000 0.541 36 Q N -0.810 118.984 119.800 -0.009 0.000 2.443 36 Q HA -0.296 4.044 4.340 0.000 0.000 0.445 36 Q C 1.409 177.408 176.000 -0.003 0.000 0.566 36 Q CA 1.769 57.568 55.803 -0.006 0.000 0.976 36 Q CB -1.249 27.483 28.738 -0.010 0.000 2.346 36 Q HN 1.766 nan 8.270 nan 0.000 1.001 37 L N 2.932 124.151 121.223 -0.006 0.000 3.152 37 L HA -0.217 4.123 4.340 0.000 0.000 0.321 37 L C 0.627 177.504 176.870 0.011 0.000 0.979 37 L CA 0.818 55.659 54.840 0.000 0.000 0.936 37 L CB 0.009 42.061 42.059 -0.012 0.000 1.465 37 L HN 0.443 nan 8.230 nan 0.000 0.505 38 Q N 4.422 124.237 119.800 0.024 0.000 2.206 38 Q HA 0.171 4.511 4.340 0.000 0.000 0.265 38 Q C -0.693 175.347 176.000 0.067 0.000 0.866 38 Q CA -0.219 55.603 55.803 0.032 0.000 1.073 38 Q CB 0.604 29.355 28.738 0.021 0.000 1.165 38 Q HN 0.684 nan 8.270 nan 0.000 0.465 39 Q N 1.441 121.295 119.800 0.090 0.000 2.849 39 Q HA 0.179 4.519 4.340 0.000 0.000 0.289 39 Q C 0.558 176.658 176.000 0.168 0.000 1.012 39 Q CA -0.008 55.912 55.803 0.195 0.000 0.899 39 Q CB 1.639 30.448 28.738 0.119 0.000 1.235 39 Q HN 0.423 nan 8.270 nan 0.000 0.457 40 S N 0.519 116.331 115.700 0.187 0.000 2.348 40 S HA -0.267 4.203 4.470 0.000 0.000 0.221 40 S C 1.748 176.424 174.600 0.127 0.000 1.033 40 S CA 1.798 60.065 58.200 0.112 0.000 1.010 40 S CB -0.870 62.378 63.200 0.080 0.000 0.891 40 S HN 0.845 nan 8.310 nan 0.000 0.442 41 H N 0.909 119.976 119.070 -0.005 0.000 2.472 41 H HA -0.059 4.497 4.556 0.000 0.000 0.296 41 H C 1.874 177.201 175.328 -0.002 0.000 1.120 41 H CA 1.134 57.180 56.048 -0.003 0.000 1.250 41 H CB -0.455 29.306 29.762 -0.002 0.000 1.366 41 H HN 0.284 nan 8.280 nan 0.000 0.524 42 L N 0.695 121.651 121.223 -0.445 0.000 1.994 42 L HA -0.129 4.211 4.340 0.000 0.000 0.208 42 L C 2.628 179.408 176.870 -0.150 0.000 1.071 42 L CA 1.447 56.063 54.840 -0.374 0.000 0.745 42 L CB -0.619 41.273 42.059 -0.279 0.000 0.892 42 L HN 0.358 nan 8.230 nan 0.000 0.431 43 L N -1.025 120.150 121.223 -0.081 0.000 2.079 43 L HA -0.252 4.088 4.340 0.000 0.000 0.210 43 L C 2.562 179.415 176.870 -0.029 0.000 1.081 43 L CA 1.099 55.913 54.840 -0.042 0.000 0.752 43 L CB -0.571 41.474 42.059 -0.023 0.000 0.896 43 L HN 0.220 nan 8.230 nan 0.000 0.433 44 K N 0.464 120.854 120.400 -0.017 0.000 1.987 44 K HA -0.153 4.167 4.320 0.000 0.000 0.216 44 K C 1.169 177.761 176.600 -0.013 0.000 1.051 44 K CA 1.400 57.688 56.287 0.001 0.000 0.942 44 K CB -0.265 32.254 32.500 0.032 0.000 0.722 44 K HN 0.273 nan 8.250 nan 0.000 0.444 45 Q N -0.826 118.954 119.800 -0.034 0.000 2.700 45 Q HA 0.090 4.430 4.340 0.000 0.000 0.191 45 Q C 1.087 177.065 176.000 -0.037 0.000 1.134 45 Q CA 0.537 56.318 55.803 -0.037 0.000 1.193 45 Q CB 0.394 29.094 28.738 -0.063 0.000 1.250 45 Q HN 0.088 nan 8.270 nan 0.000 0.670 46 V N -1.686 118.209 119.914 -0.031 0.000 0.489 46 V HA -0.473 3.647 4.120 0.000 0.000 0.092 46 V C 1.846 177.934 176.094 -0.011 0.000 2.367 46 V CA 2.516 64.803 62.300 -0.022 0.000 3.630 46 V CB -1.247 30.559 31.823 -0.028 0.000 0.914 46 V HN 0.774 nan 8.190 nan 0.000 0.957 47 R N -0.325 120.169 120.500 -0.010 0.000 2.082 47 R HA -0.170 4.170 4.340 0.000 0.000 0.234 47 R C 2.307 178.606 176.300 -0.001 0.000 1.136 47 R CA 2.475 58.573 56.100 -0.003 0.000 0.935 47 R CB -0.312 29.987 30.300 -0.003 0.000 0.842 47 R HN 0.615 nan 8.270 nan 0.000 0.430 48 R N 0.271 120.770 120.500 -0.002 0.000 2.105 48 R HA -0.145 4.195 4.340 0.000 0.000 0.239 48 R C 1.914 178.213 176.300 -0.001 0.000 1.135 48 R CA 1.809 57.909 56.100 -0.000 0.000 0.967 48 R CB -0.376 29.925 30.300 0.001 0.000 0.861 48 R HN 0.272 nan 8.270 nan 0.000 0.442 49 D N -0.473 119.925 120.400 -0.003 0.000 2.092 49 D HA -0.155 4.485 4.640 0.000 0.000 0.193 49 D C 1.720 178.020 176.300 -0.001 0.000 0.994 49 D CA 1.443 55.441 54.000 -0.003 0.000 0.828 49 D CB 0.061 40.857 40.800 -0.007 0.000 0.963 49 D HN -0.067 nan 8.370 nan 0.000 0.450 50 V N 0.828 120.742 119.914 0.000 0.000 2.324 50 V HA -0.305 3.815 4.120 0.000 0.000 0.250 50 V C 2.384 178.480 176.094 0.003 0.000 1.060 50 V CA 1.891 64.192 62.300 0.003 0.000 1.042 50 V CB -0.991 30.835 31.823 0.005 0.000 0.650 50 V HN 0.302 nan 8.190 nan 0.000 0.450 51 A N -0.118 122.704 122.820 0.002 0.000 1.842 51 A HA -0.311 4.009 4.320 0.000 0.000 0.217 51 A C 2.359 179.944 177.584 0.002 0.000 1.206 51 A CA 2.423 54.462 52.037 0.003 0.000 0.630 51 A CB -0.752 18.249 19.000 0.003 0.000 0.839 51 A HN 0.464 nan 8.150 nan 0.000 0.447 52 R N -0.921 119.580 120.500 0.002 0.000 2.136 52 R HA -0.197 4.143 4.340 0.000 0.000 0.242 52 R C 2.101 178.402 176.300 0.001 0.000 1.131 52 R CA 2.126 58.227 56.100 0.002 0.000 0.937 52 R CB -0.852 29.449 30.300 0.001 0.000 0.863 52 R HN 0.433 nan 8.270 nan 0.000 0.435 53 V N 1.083 120.998 119.914 0.001 0.000 2.332 53 V HA -0.268 3.852 4.120 0.000 0.000 0.248 53 V C 2.068 178.163 176.094 0.001 0.000 1.055 53 V CA 1.829 64.130 62.300 0.001 0.000 1.038 53 V CB -0.435 31.388 31.823 0.001 0.000 0.651 53 V HN 0.344 nan 8.190 nan 0.000 0.450 54 K N -0.363 120.039 120.400 0.002 0.000 2.439 54 K HA -0.062 4.258 4.320 0.000 0.000 0.197 54 K C 2.086 178.687 176.600 0.002 0.000 1.041 54 K CA 1.293 57.581 56.287 0.002 0.000 0.970 54 K CB -0.148 32.354 32.500 0.003 0.000 0.773 54 K HN 0.558 nan 8.250 nan 0.000 0.479 55 T N 1.302 115.857 114.554 0.002 0.000 2.781 55 T HA -0.005 4.345 4.350 0.000 0.000 0.252 55 T C 1.031 175.731 174.700 0.001 0.000 1.039 55 T CA 0.405 62.506 62.100 0.002 0.000 1.147 55 T CB 0.112 68.981 68.868 0.002 0.000 0.865 55 T HN -0.065 nan 8.240 nan 0.000 0.423 56 L N 1.385 122.609 121.223 0.001 0.000 2.464 56 L HA 0.218 4.558 4.340 0.000 0.000 0.224 56 L C 1.492 178.362 176.870 0.001 0.000 1.219 56 L CA 0.230 55.071 54.840 0.001 0.000 0.831 56 L CB -0.179 41.881 42.059 0.001 0.000 1.284 56 L HN 0.343 nan 8.230 nan 0.000 0.522 57 L N -0.326 120.898 121.223 0.000 0.000 5.308 57 L HA -0.346 3.994 4.340 0.000 0.000 0.421 57 L C 1.389 178.259 176.870 0.000 0.000 0.927 57 L CA 2.090 56.930 54.840 0.000 0.000 1.529 57 L CB -1.195 40.864 42.059 0.000 0.000 1.599 57 L HN 0.957 nan 8.230 nan 0.000 0.629 58 N N 0.272 118.973 118.700 0.001 0.000 2.324 58 N HA -0.088 4.652 4.740 0.000 0.000 0.192 58 N C 1.336 176.847 175.510 0.001 0.000 1.046 58 N CA 1.273 54.324 53.050 0.001 0.000 0.898 58 N CB -0.090 38.398 38.487 0.001 0.000 1.079 58 N HN 0.660 nan 8.380 nan 0.000 0.456 59 E N 1.673 121.874 120.200 0.001 0.000 2.333 59 E HA -0.157 4.193 4.350 0.000 0.000 0.200 59 E C 1.532 178.132 176.600 0.000 0.000 1.010 59 E CA 1.003 57.404 56.400 0.001 0.000 0.841 59 E CB -0.422 29.279 29.700 0.001 0.000 0.757 59 E HN 0.305 nan 8.360 nan 0.000 0.508 60 K N 0.917 121.317 120.400 0.000 0.000 2.097 60 K HA 0.027 4.347 4.320 0.000 0.000 0.206 60 K C 0.885 177.485 176.600 0.000 0.000 1.049 60 K CA 1.133 57.421 56.287 0.000 0.000 0.933 60 K CB -0.585 31.915 32.500 -0.000 0.000 0.717 60 K HN 0.279 nan 8.250 nan 0.000 0.442 61 A N 1.181 124.001 122.820 0.000 0.000 2.770 61 A HA 0.344 4.664 4.320 0.000 0.000 0.292 61 A C 0.825 178.409 177.584 0.000 0.000 1.604 61 A CA 0.802 52.839 52.037 -0.000 0.000 1.271 61 A CB -0.778 18.222 19.000 -0.000 0.000 1.075 61 A HN 0.384 nan 8.150 nan 0.000 0.573 62 G N 0.008 108.808 108.800 -0.000 0.000 4.731 62 G HA2 0.512 4.472 3.960 0.000 0.000 0.219 62 G HA3 0.512 4.472 3.960 0.000 0.000 0.219 62 G C 0.011 174.911 174.900 -0.000 0.000 0.668 62 G CA 0.604 45.704 45.100 0.000 0.000 0.964 62 G HN 1.296 nan 8.290 nan 0.000 0.679 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 -0.000 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486