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 2vhm_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 0.000 176.300 176.300 -0.000 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 0.001 0.000 1.302 2 K N 1.528 121.927 120.400 -0.001 0.000 1.932 2 K HA 1.019 5.339 4.320 -0.000 0.000 0.262 2 K C 0.560 177.159 176.600 -0.002 0.000 0.987 2 K CA 0.094 56.380 56.287 -0.002 0.000 1.217 2 K CB -0.762 31.736 32.500 -0.004 0.000 2.659 2 K HN 1.096 nan 8.250 nan 0.000 0.982 3 A N 0.229 123.048 122.820 -0.003 0.000 5.691 3 A HA -0.275 4.045 4.320 -0.000 0.000 0.271 3 A C 0.534 178.117 177.584 -0.002 0.000 2.133 3 A CA 1.416 53.452 52.037 -0.002 0.000 0.713 3 A CB -1.858 17.141 19.000 -0.002 0.000 1.115 3 A HN 0.769 nan 8.150 nan 0.000 0.356 4 K N 0.169 120.568 120.400 -0.002 0.000 2.500 4 K HA 0.248 4.568 4.320 -0.000 0.000 0.206 4 K C 0.964 177.564 176.600 -0.001 0.000 1.034 4 K CA 0.820 57.106 56.287 -0.002 0.000 1.179 4 K CB -0.140 32.359 32.500 -0.001 0.000 0.884 4 K HN 0.548 nan 8.250 nan 0.000 0.493 5 E N 0.729 120.928 120.200 -0.001 0.000 1.987 5 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 5 E C 0.184 176.783 176.600 -0.001 0.000 0.968 5 E CA 0.959 57.358 56.400 -0.001 0.000 0.867 5 E CB 0.034 29.734 29.700 -0.000 0.000 0.819 5 E HN 0.189 nan 8.360 nan 0.000 0.516 6 L N 2.393 123.616 121.223 -0.001 0.000 2.436 6 L HA 0.055 4.395 4.340 -0.000 0.000 0.244 6 L C 0.025 176.894 176.870 -0.001 0.000 1.396 6 L CA -0.186 54.653 54.840 -0.001 0.000 1.217 6 L CB -0.013 42.046 42.059 -0.000 0.000 1.420 6 L HN -0.005 nan 8.230 nan 0.000 0.434 7 R N 2.328 122.827 120.500 -0.001 0.000 4.902 7 R HA -0.004 4.336 4.340 -0.000 0.000 0.201 7 R C 0.426 176.725 176.300 -0.001 0.000 2.020 7 R CA 0.114 56.213 56.100 -0.001 0.000 1.674 7 R CB -0.905 29.394 30.300 -0.001 0.000 1.349 7 R HN 0.708 nan 8.270 nan 0.000 0.813 8 E N -2.747 117.452 120.200 -0.001 0.000 1.989 8 E HA -0.043 4.307 4.350 -0.000 0.000 0.143 8 E C -0.317 176.282 176.600 -0.000 0.000 0.782 8 E CA -0.327 56.072 56.400 -0.001 0.000 1.299 8 E CB -0.660 29.040 29.700 -0.000 0.000 2.295 8 E HN 0.025 nan 8.360 nan 0.000 0.568 9 K N 1.742 122.141 120.400 -0.000 0.000 2.405 9 K HA 0.128 4.448 4.320 -0.000 0.000 0.276 9 K C 0.380 176.980 176.600 -0.000 0.000 1.099 9 K CA 0.625 56.912 56.287 -0.000 0.000 1.120 9 K CB 0.428 32.928 32.500 -0.000 0.000 0.877 9 K HN 0.111 nan 8.250 nan 0.000 0.472 10 S N 2.744 118.444 115.700 0.000 0.000 2.447 10 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 10 S C 0.681 175.282 174.600 0.000 0.000 1.006 10 S CA 0.709 58.909 58.200 0.000 0.000 0.957 10 S CB 0.027 63.227 63.200 0.000 0.000 0.773 10 S HN 0.611 nan 8.310 nan 0.000 0.507 11 V N 3.713 123.627 119.914 0.001 0.000 2.242 11 V HA 0.127 4.247 4.120 -0.000 0.000 0.242 11 V C -0.377 175.718 176.094 0.001 0.000 1.240 11 V CA -0.334 61.967 62.300 0.001 0.000 1.211 11 V CB -0.643 31.181 31.823 0.001 0.000 1.338 11 V HN 0.263 nan 8.190 nan 0.000 0.499 12 E N 4.464 124.665 120.200 0.000 0.000 2.773 12 E HA 0.150 4.500 4.350 -0.000 0.000 0.302 12 E C 0.091 176.691 176.600 0.000 0.000 1.574 12 E CA 0.153 56.553 56.400 0.000 0.000 1.775 12 E CB -0.124 29.576 29.700 -0.000 0.000 1.413 12 E HN 0.662 nan 8.360 nan 0.000 0.471 13 E N 0.999 121.200 120.200 0.001 0.000 2.364 13 E HA 0.078 4.428 4.350 -0.000 0.000 0.270 13 E C -0.054 176.546 176.600 0.001 0.000 1.398 13 E CA -0.119 56.282 56.400 0.001 0.000 1.721 13 E CB 0.009 29.710 29.700 0.002 0.000 1.525 13 E HN 0.351 nan 8.360 nan 0.000 0.446 14 L N 0.163 121.385 121.223 -0.001 0.000 2.627 14 L HA 0.036 4.376 4.340 -0.000 0.000 0.232 14 L C 1.162 178.030 176.870 -0.004 0.000 1.150 14 L CA -0.092 54.747 54.840 -0.003 0.000 0.917 14 L CB -1.000 41.057 42.059 -0.004 0.000 1.104 14 L HN 0.112 nan 8.230 nan 0.000 0.445 15 N N -0.734 117.966 118.700 -0.001 0.000 2.257 15 N HA -0.169 4.571 4.740 -0.000 0.000 0.239 15 N C 1.046 176.555 175.510 -0.001 0.000 1.299 15 N CA 0.639 53.689 53.050 -0.000 0.000 0.848 15 N CB -0.308 38.181 38.487 0.003 0.000 0.992 15 N HN 0.003 nan 8.380 nan 0.000 0.437 16 T N -0.012 114.543 114.554 0.003 0.000 9.881 16 T HA -0.286 4.064 4.350 -0.000 0.000 0.416 16 T C 0.826 175.525 174.700 -0.001 0.000 1.436 16 T CA 2.515 64.620 62.100 0.007 0.000 2.439 16 T CB -1.031 67.846 68.868 0.015 0.000 2.949 16 T HN 0.632 nan 8.240 nan 0.000 1.172 17 E N 1.201 121.398 120.200 -0.004 0.000 2.499 17 E HA -0.021 4.329 4.350 -0.000 0.000 0.207 17 E C 1.579 178.165 176.600 -0.023 0.000 1.175 17 E CA 0.555 56.949 56.400 -0.010 0.000 0.932 17 E CB -0.196 29.499 29.700 -0.007 0.000 0.906 17 E HN 0.654 nan 8.360 nan 0.000 0.556 18 L N -3.646 117.557 121.223 -0.032 0.000 2.678 18 L HA 0.248 4.588 4.340 -0.000 0.000 0.211 18 L C 1.618 178.433 176.870 -0.091 0.000 1.043 18 L CA 0.632 55.436 54.840 -0.061 0.000 0.881 18 L CB -1.112 40.913 42.059 -0.057 0.000 1.361 18 L HN 0.106 nan 8.230 nan 0.000 0.484 19 L N 1.374 122.564 121.223 -0.055 0.000 2.005 19 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 19 L C 2.569 179.446 176.870 0.011 0.000 1.072 19 L CA 1.570 56.387 54.840 -0.038 0.000 0.744 19 L CB -0.635 41.448 42.059 0.041 0.000 0.895 19 L HN 0.327 nan 8.230 nan 0.000 0.433 20 N N -0.040 118.677 118.700 0.029 0.000 2.037 20 N HA -0.221 4.519 4.740 -0.000 0.000 0.196 20 N C 1.530 177.053 175.510 0.021 0.000 1.034 20 N CA 1.579 54.655 53.050 0.045 0.000 0.861 20 N CB -0.444 38.058 38.487 0.026 0.000 1.039 20 N HN 0.133 nan 8.380 nan 0.000 0.427 21 L N 0.574 121.782 121.223 -0.026 0.000 2.610 21 L HA 0.127 4.467 4.340 -0.000 0.000 0.232 21 L C 1.915 178.711 176.870 -0.123 0.000 1.149 21 L CA 0.143 54.954 54.840 -0.048 0.000 0.872 21 L CB -0.217 41.815 42.059 -0.045 0.000 0.992 21 L HN 0.212 nan 8.230 nan 0.000 0.447 22 L N -0.675 120.413 121.223 -0.224 0.000 2.141 22 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 22 L C 2.672 179.265 176.870 -0.462 0.000 1.094 22 L CA 0.790 55.278 54.840 -0.586 0.000 0.763 22 L CB -0.084 41.262 42.059 -1.189 0.000 0.908 22 L HN 0.268 nan 8.230 nan 0.000 0.437 23 R N 0.686 121.188 120.500 0.004 0.000 2.292 23 R HA -0.299 4.041 4.340 -0.000 0.000 0.268 23 R C 1.970 178.350 176.300 0.134 0.000 1.150 23 R CA 2.520 58.767 56.100 0.244 0.000 0.993 23 R CB -0.335 30.050 30.300 0.143 0.000 0.901 23 R HN 0.734 nan 8.270 nan 0.000 0.470 24 E N -1.307 118.897 120.200 0.006 0.000 2.140 24 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 24 E C 1.887 178.477 176.600 -0.017 0.000 0.973 24 E CA 0.388 56.787 56.400 -0.001 0.000 0.829 24 E CB -0.477 29.206 29.700 -0.027 0.000 0.781 24 E HN 0.518 nan 8.360 nan 0.000 0.466 25 Q N 0.424 120.177 119.800 -0.079 0.000 1.942 25 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 25 Q C 1.450 177.483 176.000 0.055 0.000 0.987 25 Q CA 1.252 57.017 55.803 -0.064 0.000 0.844 25 Q CB -0.220 28.428 28.738 -0.151 0.000 0.911 25 Q HN 0.156 nan 8.270 nan 0.000 0.423 26 F N 0.796 120.736 119.950 -0.015 0.000 2.563 26 F HA -0.386 4.141 4.527 -0.000 0.000 0.302 26 F C 2.013 177.806 175.800 -0.012 0.000 1.292 26 F CA 2.031 60.024 58.000 -0.012 0.000 1.339 26 F CB -1.553 37.441 39.000 -0.010 0.000 0.853 26 F HN 0.318 nan 8.300 nan 0.000 0.604 27 N N -0.967 117.872 118.700 0.231 0.000 2.057 27 N HA -0.000 4.740 4.740 -0.000 0.000 0.212 27 N C 1.653 177.205 175.510 0.071 0.000 1.172 27 N CA 0.813 53.923 53.050 0.100 0.000 0.981 27 N CB -0.476 38.053 38.487 0.069 0.000 1.155 27 N HN 0.262 nan 8.380 nan 0.000 0.446 28 L N 0.104 121.357 121.223 0.050 0.000 2.636 28 L HA -0.479 3.861 4.340 -0.000 0.000 0.217 28 L C 2.304 179.179 176.870 0.009 0.000 1.138 28 L CA 1.961 56.816 54.840 0.025 0.000 0.842 28 L CB -1.085 40.986 42.059 0.021 0.000 0.958 28 L HN 0.518 nan 8.230 nan 0.000 0.440 29 R N 0.720 121.225 120.500 0.008 0.000 2.154 29 R HA -0.206 4.134 4.340 -0.000 0.000 0.248 29 R C 1.353 177.653 176.300 -0.000 0.000 1.155 29 R CA 1.756 57.850 56.100 -0.010 0.000 0.979 29 R CB -0.224 30.073 30.300 -0.007 0.000 0.869 29 R HN 0.496 nan 8.270 nan 0.000 0.452 30 M N 0.628 120.237 119.600 0.015 0.000 2.150 30 M HA 0.040 4.520 4.480 -0.000 0.000 0.278 30 M C 0.094 176.399 176.300 0.007 0.000 1.213 30 M CA 0.340 55.648 55.300 0.013 0.000 1.147 30 M CB 0.029 32.640 32.600 0.017 0.000 1.371 30 M HN -0.157 nan 8.290 nan 0.000 0.444 31 Q N 0.705 120.509 119.800 0.007 0.000 2.379 31 Q HA 0.246 4.586 4.340 -0.000 0.000 0.320 31 Q C 1.286 177.291 176.000 0.008 0.000 1.153 31 Q CA 1.578 57.385 55.803 0.007 0.000 0.993 31 Q CB -0.075 28.668 28.738 0.007 0.000 1.265 31 Q HN 0.968 nan 8.270 nan 0.000 0.423 32 A N 2.263 125.089 122.820 0.009 0.000 1.386 32 A HA -0.382 3.938 4.320 -0.000 0.000 0.382 32 A C 1.123 178.714 177.584 0.011 0.000 5.504 32 A CA 2.396 54.440 52.037 0.011 0.000 1.054 32 A CB -2.229 16.778 19.000 0.011 0.000 1.038 32 A HN 1.550 nan 8.150 nan 0.000 0.602 33 A N -0.529 122.297 122.820 0.011 0.000 2.625 33 A HA 0.420 4.740 4.320 -0.000 0.000 0.289 33 A C 0.648 178.238 177.584 0.011 0.000 1.411 33 A CA 1.911 53.955 52.037 0.012 0.000 1.035 33 A CB -1.208 17.799 19.000 0.012 0.000 0.992 33 A HN 2.344 nan 8.150 nan 0.000 0.580 34 S N 1.809 117.516 115.700 0.011 0.000 2.269 34 S HA 0.377 4.847 4.470 -0.000 0.000 0.310 34 S C 0.339 174.948 174.600 0.015 0.000 0.761 34 S CA 0.491 58.695 58.200 0.008 0.000 0.849 34 S CB -0.821 62.375 63.200 -0.007 0.000 1.204 34 S HN 2.513 nan 8.310 nan 0.000 0.443 35 G N 4.653 113.467 108.800 0.023 0.000 2.441 35 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.298 35 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.298 35 G C 0.703 175.631 174.900 0.047 0.000 0.949 35 G CA 1.458 46.581 45.100 0.038 0.000 1.072 35 G HN 1.177 nan 8.290 nan 0.000 0.512 36 Q N -0.275 119.546 119.800 0.034 0.000 1.867 36 Q HA -0.161 4.179 4.340 -0.000 0.000 0.243 36 Q C 2.528 178.551 176.000 0.038 0.000 1.036 36 Q CA 2.171 57.993 55.803 0.033 0.000 0.889 36 Q CB -0.509 28.243 28.738 0.023 0.000 0.983 36 Q HN 0.560 nan 8.270 nan 0.000 0.418 37 L N -0.512 120.728 121.223 0.028 0.000 2.347 37 L HA 0.022 4.362 4.340 -0.000 0.000 0.196 37 L C 2.741 179.624 176.870 0.022 0.000 1.072 37 L CA 0.577 55.431 54.840 0.023 0.000 0.817 37 L CB -0.519 41.549 42.059 0.015 0.000 1.029 37 L HN 0.451 nan 8.230 nan 0.000 0.478 38 Q N 1.131 120.943 119.800 0.020 0.000 1.861 38 Q HA -0.251 4.089 4.340 -0.000 0.000 0.242 38 Q C 0.158 176.171 176.000 0.021 0.000 1.025 38 Q CA 1.453 57.266 55.803 0.017 0.000 0.886 38 Q CB -0.362 28.386 28.738 0.016 0.000 0.969 38 Q HN 0.430 nan 8.270 nan 0.000 0.418 39 Q N 0.050 119.868 119.800 0.030 0.000 2.878 39 Q HA 0.389 4.729 4.340 -0.000 0.000 0.232 39 Q C -1.253 174.781 176.000 0.057 0.000 0.893 39 Q CA -0.258 55.567 55.803 0.037 0.000 0.742 39 Q CB 2.109 30.862 28.738 0.026 0.000 1.354 39 Q HN 0.286 nan 8.270 nan 0.000 0.466 40 S N 0.028 115.788 115.700 0.100 0.000 2.713 40 S HA 0.169 4.639 4.470 -0.000 0.000 0.213 40 S C -0.303 174.392 174.600 0.158 0.000 1.176 40 S CA -0.107 58.169 58.200 0.126 0.000 1.256 40 S CB 0.112 63.433 63.200 0.201 0.000 0.951 40 S HN 0.818 nan 8.310 nan 0.000 0.506 41 H N 0.345 119.414 119.070 -0.002 0.000 1.931 41 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 41 H C -0.238 175.086 175.328 -0.007 0.000 0.787 41 H CA 0.397 56.443 56.048 -0.005 0.000 1.003 41 H CB -1.159 28.600 29.762 -0.004 0.000 1.514 41 H HN 0.134 nan 8.280 nan 0.000 0.265 42 L N 1.611 122.857 121.223 0.037 0.000 2.664 42 L HA 0.336 4.676 4.340 -0.000 0.000 0.166 42 L C 1.366 178.238 176.870 0.005 0.000 1.824 42 L CA 0.016 54.868 54.840 0.021 0.000 3.021 42 L CB -0.384 41.674 42.059 -0.003 0.000 2.992 42 L HN 0.557 nan 8.230 nan 0.000 0.755 43 L N -1.567 119.645 121.223 -0.018 0.000 4.932 43 L HA -0.384 3.956 4.340 -0.000 0.000 0.053 43 L C 1.046 177.913 176.870 -0.005 0.000 3.391 43 L CA 1.715 56.539 54.840 -0.026 0.000 1.344 43 L CB -1.447 40.584 42.059 -0.047 0.000 3.088 43 L HN 0.478 nan 8.230 nan 0.000 0.942 44 K N 0.361 120.765 120.400 0.007 0.000 2.836 44 K HA 0.035 4.355 4.320 -0.000 0.000 0.236 44 K C 0.926 177.553 176.600 0.045 0.000 1.015 44 K CA 0.583 56.884 56.287 0.023 0.000 1.194 44 K CB 0.101 32.619 32.500 0.029 0.000 1.002 44 K HN 0.425 nan 8.250 nan 0.000 0.479 45 Q N -1.947 117.879 119.800 0.043 0.000 2.384 45 Q HA 0.121 4.461 4.340 -0.000 0.000 0.264 45 Q C 1.210 177.223 176.000 0.023 0.000 0.825 45 Q CA 0.256 56.086 55.803 0.044 0.000 0.984 45 Q CB 1.249 30.032 28.738 0.074 0.000 1.183 45 Q HN 0.032 nan 8.270 nan 0.000 0.537 46 V N -1.472 118.450 119.914 0.014 0.000 4.290 46 V HA 0.098 4.218 4.120 -0.000 0.000 0.159 46 V C 1.110 177.200 176.094 -0.006 0.000 1.350 46 V CA 0.034 62.336 62.300 0.004 0.000 1.154 46 V CB 0.080 31.906 31.823 0.005 0.000 1.236 46 V HN 0.003 nan 8.190 nan 0.000 0.608 47 R N 1.174 121.666 120.500 -0.013 0.000 2.421 47 R HA -0.110 4.230 4.340 -0.000 0.000 0.208 47 R C 2.034 178.318 176.300 -0.027 0.000 1.103 47 R CA 0.824 56.908 56.100 -0.026 0.000 1.065 47 R CB -0.247 30.029 30.300 -0.041 0.000 0.839 47 R HN 0.466 nan 8.270 nan 0.000 0.480 48 R N 1.711 122.201 120.500 -0.017 0.000 2.256 48 R HA -0.203 4.137 4.340 -0.000 0.000 0.216 48 R C 0.786 177.076 176.300 -0.017 0.000 1.080 48 R CA 2.424 58.515 56.100 -0.015 0.000 0.848 48 R CB -0.776 29.519 30.300 -0.007 0.000 0.794 48 R HN 0.296 nan 8.270 nan 0.000 0.438 49 D N 1.266 121.658 120.400 -0.012 0.000 2.435 49 D HA -0.104 4.536 4.640 -0.000 0.000 0.244 49 D C 1.414 177.706 176.300 -0.014 0.000 1.227 49 D CA 0.617 54.610 54.000 -0.011 0.000 1.044 49 D CB -0.524 40.271 40.800 -0.008 0.000 0.934 49 D HN 0.251 nan 8.370 nan 0.000 0.484 50 V N 0.795 120.698 119.914 -0.018 0.000 2.233 50 V HA -0.400 3.720 4.120 -0.000 0.000 0.252 50 V C 2.846 178.932 176.094 -0.014 0.000 1.063 50 V CA 2.440 64.728 62.300 -0.019 0.000 1.032 50 V CB -1.357 30.452 31.823 -0.023 0.000 0.645 50 V HN 0.560 nan 8.190 nan 0.000 0.446 51 A N 0.171 122.983 122.820 -0.012 0.000 1.870 51 A HA -0.343 3.977 4.320 -0.000 0.000 0.219 51 A C 2.285 179.864 177.584 -0.008 0.000 1.224 51 A CA 2.806 54.838 52.037 -0.009 0.000 0.650 51 A CB -0.761 18.234 19.000 -0.008 0.000 0.836 51 A HN 0.564 nan 8.150 nan 0.000 0.454 52 R N -1.021 119.474 120.500 -0.007 0.000 2.179 52 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 52 R C 2.056 178.352 176.300 -0.006 0.000 1.119 52 R CA 1.960 58.056 56.100 -0.006 0.000 0.915 52 R CB -1.455 28.842 30.300 -0.005 0.000 0.870 52 R HN 0.409 nan 8.270 nan 0.000 0.432 53 V N 1.608 121.517 119.914 -0.007 0.000 2.250 53 V HA -0.349 3.771 4.120 -0.000 0.000 0.253 53 V C 2.490 178.581 176.094 -0.006 0.000 1.065 53 V CA 2.475 64.771 62.300 -0.007 0.000 1.039 53 V CB -0.544 31.274 31.823 -0.008 0.000 0.647 53 V HN 0.340 nan 8.190 nan 0.000 0.446 54 K N -0.198 120.198 120.400 -0.007 0.000 2.025 54 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 54 K C 2.123 178.721 176.600 -0.005 0.000 1.049 54 K CA 2.008 58.292 56.287 -0.006 0.000 0.933 54 K CB -0.797 31.699 32.500 -0.007 0.000 0.714 54 K HN 0.553 nan 8.250 nan 0.000 0.438 55 T N 1.910 116.462 114.554 -0.005 0.000 2.536 55 T HA -0.221 4.129 4.350 -0.000 0.000 0.263 55 T C 1.615 176.313 174.700 -0.003 0.000 1.115 55 T CA 1.943 64.041 62.100 -0.004 0.000 1.180 55 T CB -0.525 68.340 68.868 -0.004 0.000 0.864 55 T HN 0.044 nan 8.240 nan 0.000 0.419 56 L N 0.327 121.548 121.223 -0.003 0.000 1.997 56 L HA -0.156 4.184 4.340 -0.000 0.000 0.227 56 L C 2.465 179.334 176.870 -0.002 0.000 1.087 56 L CA 1.561 56.399 54.840 -0.002 0.000 0.797 56 L CB -1.404 40.653 42.059 -0.003 0.000 0.902 56 L HN 0.178 nan 8.230 nan 0.000 0.441 57 L N -0.577 120.644 121.223 -0.002 0.000 2.081 57 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 57 L C 2.301 179.170 176.870 -0.002 0.000 1.080 57 L CA 1.596 56.435 54.840 -0.002 0.000 0.754 57 L CB -0.802 41.255 42.059 -0.002 0.000 0.893 57 L HN 0.380 nan 8.230 nan 0.000 0.433 58 N N -0.504 118.195 118.700 -0.002 0.000 2.166 58 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 58 N C 1.452 176.961 175.510 -0.001 0.000 1.019 58 N CA 1.426 54.475 53.050 -0.002 0.000 0.856 58 N CB 0.135 38.620 38.487 -0.002 0.000 0.993 58 N HN 0.466 nan 8.380 nan 0.000 0.426 59 E N -0.929 119.271 120.200 -0.001 0.000 2.473 59 E HA 0.153 4.503 4.350 -0.000 0.000 0.204 59 E C 0.867 177.466 176.600 -0.001 0.000 0.994 59 E CA 0.139 56.538 56.400 -0.001 0.000 0.945 59 E CB 0.133 29.832 29.700 -0.001 0.000 0.990 59 E HN 0.116 nan 8.360 nan 0.000 0.493 60 K N 0.998 121.398 120.400 -0.001 0.000 2.546 60 K HA 0.226 4.546 4.320 -0.000 0.000 0.198 60 K C 0.465 177.064 176.600 -0.001 0.000 1.028 60 K CA 0.296 56.583 56.287 -0.001 0.000 1.150 60 K CB 0.018 32.517 32.500 -0.001 0.000 0.876 60 K HN 0.136 nan 8.250 nan 0.000 0.508 61 A N 0.240 123.060 122.820 -0.001 0.000 2.610 61 A HA 0.294 4.614 4.320 -0.000 0.000 0.286 61 A C 0.628 178.211 177.584 -0.000 0.000 1.306 61 A CA -0.264 51.773 52.037 -0.000 0.000 0.942 61 A CB 0.467 19.467 19.000 -0.000 0.000 1.112 61 A HN 0.250 nan 8.150 nan 0.000 0.527 62 G N -0.120 108.680 108.800 -0.000 0.000 4.975 62 G HA2 0.582 4.542 3.960 -0.000 0.000 0.312 62 G HA3 0.582 4.542 3.960 -0.000 0.000 0.312 62 G C -0.099 174.801 174.900 -0.000 0.000 1.425 62 G CA 0.639 45.738 45.100 -0.000 0.000 1.076 62 G HN 0.780 nan 8.290 nan 0.000 0.586 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