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 3i1t_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 0.662 121.066 120.400 0.005 0.000 1.731 2 K HA 0.750 5.070 4.320 0.000 0.000 0.306 2 K C 0.964 177.567 176.600 0.004 0.000 0.908 2 K CA 0.189 56.478 56.287 0.004 0.000 0.436 2 K CB 0.032 32.534 32.500 0.003 0.000 3.321 2 K HN -0.063 nan 8.250 nan 0.000 1.185 3 A N 1.039 123.861 122.820 0.003 0.000 2.147 3 A HA 0.055 4.375 4.320 0.000 0.000 0.211 3 A C 1.439 179.025 177.584 0.003 0.000 1.160 3 A CA 0.905 52.944 52.037 0.003 0.000 0.781 3 A CB -0.189 18.812 19.000 0.002 0.000 0.842 3 A HN 0.351 nan 8.150 nan 0.000 0.475 4 K N 1.103 121.505 120.400 0.003 0.000 2.281 4 K HA -0.070 4.250 4.320 0.000 0.000 0.203 4 K C 0.211 176.813 176.600 0.004 0.000 1.046 4 K CA 0.932 57.221 56.287 0.003 0.000 0.938 4 K CB 0.080 32.583 32.500 0.004 0.000 0.737 4 K HN 0.327 nan 8.250 nan 0.000 0.458 5 E N 0.970 121.172 120.200 0.004 0.000 2.280 5 E HA 0.176 4.526 4.350 0.000 0.000 0.279 5 E C -0.729 175.873 176.600 0.003 0.000 1.325 5 E CA 0.067 56.470 56.400 0.004 0.000 1.486 5 E CB -0.167 29.536 29.700 0.005 0.000 1.466 5 E HN 0.185 nan 8.360 nan 0.000 0.473 6 L N 0.348 121.572 121.223 0.003 0.000 2.516 6 L HA 0.372 4.712 4.340 0.000 0.000 0.267 6 L C 0.419 177.290 176.870 0.002 0.000 0.957 6 L CA -0.738 54.104 54.840 0.002 0.000 0.860 6 L CB 2.096 44.156 42.059 0.002 0.000 1.265 6 L HN 0.203 nan 8.230 nan 0.000 0.403 7 R N 2.613 123.114 120.500 0.002 0.000 3.332 7 R HA -0.127 4.213 4.340 0.000 0.000 0.263 7 R C -0.441 175.860 176.300 0.001 0.000 1.053 7 R CA 0.852 56.953 56.100 0.001 0.000 0.705 7 R CB -0.533 29.768 30.300 0.001 0.000 1.166 7 R HN 0.725 nan 8.270 nan 0.000 0.427 8 E N 1.403 121.604 120.200 0.002 0.000 3.406 8 E HA 0.154 4.504 4.350 0.000 0.000 0.210 8 E C -0.655 175.946 176.600 0.001 0.000 1.167 8 E CA -0.965 55.436 56.400 0.001 0.000 1.132 8 E CB 0.946 30.647 29.700 0.002 0.000 1.309 8 E HN 0.261 nan 8.360 nan 0.000 0.424 9 K N 0.458 120.859 120.400 0.001 0.000 6.244 9 K HA -0.218 4.102 4.320 0.000 0.000 0.672 9 K C 0.386 176.987 176.600 0.001 0.000 1.917 9 K CA 0.797 57.085 56.287 0.001 0.000 1.561 9 K CB -1.448 31.052 32.500 0.000 0.000 1.816 9 K HN 0.336 nan 8.250 nan 0.000 0.310 10 S N 2.659 118.360 115.700 0.001 0.000 2.402 10 S HA -0.124 4.346 4.470 0.000 0.000 0.233 10 S C 1.542 176.143 174.600 0.000 0.000 1.030 10 S CA 1.357 59.557 58.200 0.001 0.000 1.003 10 S CB -0.005 63.195 63.200 0.001 0.000 0.813 10 S HN 0.475 nan 8.310 nan 0.000 0.477 11 V N 1.579 121.493 119.914 -0.000 0.000 3.186 11 V HA -0.111 4.009 4.120 0.000 0.000 0.270 11 V C 2.074 178.168 176.094 -0.001 0.000 1.149 11 V CA 1.603 63.903 62.300 -0.001 0.000 1.160 11 V CB -0.874 30.948 31.823 -0.001 0.000 0.758 11 V HN 0.542 nan 8.190 nan 0.000 0.516 12 E N -0.511 119.689 120.200 -0.000 0.000 2.102 12 E HA -0.080 4.271 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 0.381 56.781 56.400 0.000 0.000 0.821 12 E CB -0.076 29.625 29.700 0.001 0.000 0.777 12 E HN 0.517 nan 8.360 nan 0.000 0.460 13 E N 1.077 121.278 120.200 0.001 0.000 2.219 13 E HA -0.189 4.161 4.350 0.000 0.000 0.198 13 E C 2.181 178.782 176.600 0.001 0.000 0.998 13 E CA 0.818 57.219 56.400 0.002 0.000 0.818 13 E CB -0.110 29.592 29.700 0.002 0.000 0.741 13 E HN 0.358 nan 8.360 nan 0.000 0.477 14 L N 0.077 121.300 121.223 -0.000 0.000 2.072 14 L HA -0.114 4.226 4.340 0.000 0.000 0.205 14 L C 1.654 178.522 176.870 -0.002 0.000 1.079 14 L CA 1.073 55.913 54.840 -0.001 0.000 0.752 14 L CB -0.486 41.571 42.059 -0.002 0.000 0.906 14 L HN 0.047 nan 8.230 nan 0.000 0.436 15 N N -0.975 117.724 118.700 -0.002 0.000 2.449 15 N HA -0.033 4.707 4.740 0.000 0.000 0.191 15 N C 1.103 176.612 175.510 -0.001 0.000 1.161 15 N CA 0.257 53.305 53.050 -0.003 0.000 0.863 15 N CB 0.260 38.745 38.487 -0.004 0.000 0.980 15 N HN 0.311 nan 8.380 nan 0.000 0.458 16 T N 0.351 114.905 114.554 0.001 0.000 2.904 16 T HA -0.005 4.345 4.350 0.000 0.000 0.243 16 T C 1.534 176.236 174.700 0.005 0.000 1.024 16 T CA 0.574 62.676 62.100 0.003 0.000 1.158 16 T CB -0.076 68.795 68.868 0.004 0.000 0.867 16 T HN 0.151 nan 8.240 nan 0.000 0.429 17 E N 1.167 121.369 120.200 0.005 0.000 2.268 17 E HA -0.014 4.336 4.350 0.000 0.000 0.195 17 E C 2.023 178.626 176.600 0.004 0.000 0.995 17 E CA 0.119 56.523 56.400 0.007 0.000 0.836 17 E CB -0.118 29.586 29.700 0.007 0.000 0.763 17 E HN 0.152 nan 8.360 nan 0.000 0.491 18 L N 0.484 121.707 121.223 -0.001 0.000 2.127 18 L HA -0.178 4.162 4.340 0.000 0.000 0.211 18 L C 1.412 178.278 176.870 -0.006 0.000 1.089 18 L CA 1.630 56.466 54.840 -0.007 0.000 0.757 18 L CB -0.141 41.912 42.059 -0.010 0.000 0.899 18 L HN 0.203 nan 8.230 nan 0.000 0.434 19 L N -0.890 120.334 121.223 0.001 0.000 2.640 19 L HA 0.117 4.457 4.340 0.000 0.000 0.230 19 L C 1.688 178.567 176.870 0.015 0.000 1.123 19 L CA 0.142 54.986 54.840 0.006 0.000 0.900 19 L CB -0.304 41.758 42.059 0.005 0.000 1.146 19 L HN 0.154 nan 8.230 nan 0.000 0.484 20 N N -0.160 118.550 118.700 0.016 0.000 2.178 20 N HA 0.030 4.770 4.740 0.000 0.000 0.189 20 N C 1.527 177.058 175.510 0.034 0.000 1.048 20 N CA 1.066 54.129 53.050 0.023 0.000 0.855 20 N CB -0.263 38.235 38.487 0.019 0.000 1.028 20 N HN 0.131 nan 8.380 nan 0.000 0.441 21 L N 0.764 122.009 121.223 0.036 0.000 2.622 21 L HA 0.033 4.373 4.340 0.000 0.000 0.233 21 L C 0.721 177.637 176.870 0.077 0.000 1.156 21 L CA -0.207 54.668 54.840 0.058 0.000 0.866 21 L CB -0.240 41.849 42.059 0.049 0.000 0.980 21 L HN 0.163 nan 8.230 nan 0.000 0.448 22 L N -0.364 120.887 121.223 0.047 0.000 2.341 22 L HA -0.044 4.296 4.340 0.000 0.000 0.185 22 L C 2.061 178.994 176.870 0.104 0.000 1.091 22 L CA 0.616 55.476 54.840 0.034 0.000 0.899 22 L CB 0.019 42.084 42.059 0.010 0.000 1.357 22 L HN 0.100 nan 8.230 nan 0.000 0.535 23 R N 0.162 120.716 120.500 0.091 0.000 2.170 23 R HA -0.178 4.162 4.340 0.000 0.000 0.242 23 R C 1.565 177.942 176.300 0.128 0.000 1.145 23 R CA 1.650 57.850 56.100 0.165 0.000 0.984 23 R CB -0.900 29.462 30.300 0.104 0.000 0.869 23 R HN 0.650 nan 8.270 nan 0.000 0.455 24 E N 0.443 120.689 120.200 0.078 0.000 2.409 24 E HA -0.168 4.182 4.350 0.000 0.000 0.198 24 E C 1.790 178.418 176.600 0.046 0.000 1.024 24 E CA 0.663 57.092 56.400 0.049 0.000 0.861 24 E CB 0.118 29.838 29.700 0.033 0.000 0.788 24 E HN 0.463 nan 8.360 nan 0.000 0.521 25 Q N -0.950 118.896 119.800 0.077 0.000 2.404 25 Q HA 0.013 4.353 4.340 0.000 0.000 0.262 25 Q C 1.599 177.650 176.000 0.084 0.000 0.846 25 Q CA -0.165 55.676 55.803 0.063 0.000 0.978 25 Q CB 0.092 28.867 28.738 0.061 0.000 1.156 25 Q HN 0.193 nan 8.270 nan 0.000 0.548 26 F N 1.395 121.340 119.950 -0.007 0.000 2.128 26 F HA 0.082 4.609 4.527 -0.000 0.000 0.295 26 F C 1.366 177.162 175.800 -0.008 0.000 1.100 26 F CA 1.865 59.861 58.000 -0.007 0.000 1.260 26 F CB -0.055 38.942 39.000 -0.005 0.000 1.009 26 F HN 0.079 nan 8.300 nan 0.000 0.476 27 N N 0.636 119.418 118.700 0.136 0.000 2.409 27 N HA -0.102 4.638 4.740 0.000 0.000 0.179 27 N C 2.038 177.507 175.510 -0.067 0.000 1.032 27 N CA 0.587 53.636 53.050 -0.002 0.000 0.898 27 N CB -0.078 38.487 38.487 0.130 0.000 0.971 27 N HN 0.297 nan 8.380 nan 0.000 0.441 28 L N 1.509 122.711 121.223 -0.034 0.000 2.046 28 L HA -0.071 4.269 4.340 0.000 0.000 0.208 28 L C 1.115 177.931 176.870 -0.090 0.000 1.077 28 L CA 1.791 56.601 54.840 -0.049 0.000 0.747 28 L CB -0.426 41.617 42.059 -0.026 0.000 0.896 28 L HN 0.103 nan 8.230 nan 0.000 0.432 29 R N -0.604 119.819 120.500 -0.128 0.000 2.340 29 R HA 0.021 4.361 4.340 0.000 0.000 0.215 29 R C 1.334 177.498 176.300 -0.227 0.000 1.017 29 R CA 0.140 56.144 56.100 -0.160 0.000 1.111 29 R CB -0.040 30.165 30.300 -0.159 0.000 1.049 29 R HN 0.342 nan 8.270 nan 0.000 0.490 30 M N -0.066 119.403 119.600 -0.218 0.000 2.412 30 M HA 0.098 4.578 4.480 0.000 0.000 0.315 30 M C 0.152 176.384 176.300 -0.114 0.000 1.092 30 M CA 0.733 55.911 55.300 -0.203 0.000 0.974 30 M CB 0.735 33.189 32.600 -0.245 0.000 1.437 30 M HN 0.131 nan 8.290 nan 0.000 0.524 31 Q N -1.138 118.606 119.800 -0.094 0.000 2.245 31 Q HA 0.318 4.658 4.340 0.000 0.000 0.236 31 Q C 1.383 177.348 176.000 -0.058 0.000 0.842 31 Q CA 0.275 56.039 55.803 -0.064 0.000 0.945 31 Q CB 0.625 29.330 28.738 -0.056 0.000 1.122 31 Q HN 0.476 nan 8.270 nan 0.000 0.506 32 A N 0.565 123.345 122.820 -0.067 0.000 2.264 32 A HA 0.244 4.564 4.320 0.000 0.000 0.207 32 A C 1.490 179.045 177.584 -0.048 0.000 1.196 32 A CA 1.273 53.277 52.037 -0.055 0.000 0.778 32 A CB -0.180 18.785 19.000 -0.058 0.000 0.779 32 A HN 0.343 nan 8.150 nan 0.000 0.483 33 A N -2.279 120.511 122.820 -0.050 0.000 1.704 33 A HA 0.268 4.588 4.320 0.000 0.000 0.211 33 A C 1.731 179.294 177.584 -0.035 0.000 1.792 33 A CA 0.819 52.832 52.037 -0.041 0.000 1.264 33 A CB -0.458 18.514 19.000 -0.046 0.000 1.235 33 A HN 0.278 nan 8.150 nan 0.000 0.440 34 S N 0.656 116.333 115.700 -0.039 0.000 2.595 34 S HA 0.284 4.754 4.470 0.000 0.000 0.235 34 S C 1.255 175.840 174.600 -0.026 0.000 0.974 34 S CA 0.781 58.962 58.200 -0.031 0.000 0.942 34 S CB -0.626 62.554 63.200 -0.033 0.000 0.766 34 S HN 1.818 nan 8.310 nan 0.000 0.536 35 G N 1.859 110.643 108.800 -0.028 0.000 2.370 35 G HA2 -0.242 3.718 3.960 0.000 0.000 0.293 35 G HA3 -0.242 3.718 3.960 0.000 0.000 0.293 35 G C -0.406 174.480 174.900 -0.023 0.000 0.992 35 G CA 0.016 45.102 45.100 -0.024 0.000 1.247 35 G HN 0.529 nan 8.290 nan 0.000 0.505 36 Q N -0.952 118.831 119.800 -0.028 0.000 2.423 36 Q HA 0.724 5.064 4.340 0.000 0.000 0.278 36 Q C 0.461 176.441 176.000 -0.033 0.000 1.097 36 Q CA -1.221 54.566 55.803 -0.027 0.000 0.809 36 Q CB 2.261 30.984 28.738 -0.026 0.000 1.391 36 Q HN 0.598 nan 8.270 nan 0.000 0.428 37 L N 1.796 123.001 121.223 -0.030 0.000 2.826 37 L HA -0.297 4.043 4.340 0.000 0.000 0.520 37 L C 0.486 177.329 176.870 -0.045 0.000 1.002 37 L CA 0.427 55.243 54.840 -0.039 0.000 1.275 37 L CB -0.239 41.789 42.059 -0.052 0.000 1.319 37 L HN 0.891 nan 8.230 nan 0.000 0.648 38 Q N 1.563 121.342 119.800 -0.036 0.000 2.360 38 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 38 Q C 0.165 176.141 176.000 -0.040 0.000 0.915 38 Q CA 0.110 55.896 55.803 -0.027 0.000 0.943 38 Q CB 0.285 29.018 28.738 -0.008 0.000 1.064 38 Q HN 0.529 nan 8.270 nan 0.000 0.511 39 Q N 0.737 120.483 119.800 -0.090 0.000 2.780 39 Q HA 0.066 4.406 4.340 0.000 0.000 0.234 39 Q C 0.722 176.558 176.000 -0.274 0.000 1.355 39 Q CA 0.003 55.679 55.803 -0.213 0.000 0.919 39 Q CB 0.230 28.747 28.738 -0.369 0.000 1.645 39 Q HN 0.129 nan 8.270 nan 0.000 0.568 40 S N 0.736 116.376 115.700 -0.100 0.000 2.380 40 S HA -0.271 4.199 4.470 0.000 0.000 0.229 40 S C 1.349 175.911 174.600 -0.064 0.000 1.043 40 S CA 1.946 60.113 58.200 -0.054 0.000 1.038 40 S CB -0.420 62.788 63.200 0.013 0.000 0.872 40 S HN 0.935 nan 8.310 nan 0.000 0.456 41 H N 0.491 119.559 119.070 -0.002 0.000 2.568 41 H HA 0.213 4.769 4.556 0.000 0.000 0.281 41 H C 1.726 177.054 175.328 -0.000 0.000 1.028 41 H CA 0.577 56.624 56.048 -0.001 0.000 1.199 41 H CB -0.437 29.325 29.762 -0.000 0.000 1.352 41 H HN 0.294 nan 8.280 nan 0.000 0.605 42 L N 0.023 121.031 121.223 -0.358 0.000 1.994 42 L HA -0.193 4.147 4.340 0.000 0.000 0.208 42 L C 1.776 178.601 176.870 -0.076 0.000 1.071 42 L CA 0.929 55.628 54.840 -0.235 0.000 0.745 42 L CB -0.201 41.721 42.059 -0.228 0.000 0.892 42 L HN 0.345 nan 8.230 nan 0.000 0.431 43 L N -0.079 121.109 121.223 -0.058 0.000 1.990 43 L HA -0.298 4.042 4.340 0.000 0.000 0.213 43 L C 2.577 179.448 176.870 0.002 0.000 1.072 43 L CA 1.876 56.702 54.840 -0.024 0.000 0.755 43 L CB -1.576 40.470 42.059 -0.021 0.000 0.889 43 L HN 0.282 nan 8.230 nan 0.000 0.432 44 K N -0.155 120.257 120.400 0.020 0.000 2.044 44 K HA -0.189 4.131 4.320 0.000 0.000 0.210 44 K C 1.222 177.849 176.600 0.045 0.000 1.049 44 K CA 0.973 57.284 56.287 0.039 0.000 0.927 44 K CB -0.138 32.401 32.500 0.065 0.000 0.713 44 K HN 0.203 nan 8.250 nan 0.000 0.443 45 Q N -1.257 118.580 119.800 0.061 0.000 2.584 45 Q HA 0.131 4.471 4.340 0.000 0.000 0.218 45 Q C 0.506 176.525 176.000 0.032 0.000 1.079 45 Q CA 1.116 56.956 55.803 0.062 0.000 1.008 45 Q CB 0.667 29.463 28.738 0.097 0.000 1.267 45 Q HN 0.090 nan 8.270 nan 0.000 0.586 46 V N -1.392 118.541 119.914 0.031 0.000 2.251 46 V HA -0.391 3.729 4.120 0.000 0.000 0.115 46 V C 1.070 177.178 176.094 0.022 0.000 0.461 46 V CA 2.193 64.508 62.300 0.024 0.000 1.330 46 V CB -1.621 30.213 31.823 0.018 0.000 1.560 46 V HN 0.794 nan 8.190 nan 0.000 0.964 47 R N -0.138 120.376 120.500 0.023 0.000 2.081 47 R HA 0.265 4.605 4.340 0.000 0.000 0.158 47 R C 2.201 178.512 176.300 0.019 0.000 1.886 47 R CA 0.263 56.376 56.100 0.020 0.000 1.479 47 R CB 0.095 30.406 30.300 0.019 0.000 1.254 47 R HN 0.389 nan 8.270 nan 0.000 0.475 48 R N 1.074 121.586 120.500 0.020 0.000 2.153 48 R HA -0.160 4.180 4.340 0.000 0.000 0.252 48 R C 1.556 177.865 176.300 0.015 0.000 1.158 48 R CA 2.092 58.202 56.100 0.017 0.000 0.975 48 R CB -0.246 30.065 30.300 0.017 0.000 0.871 48 R HN 0.409 nan 8.270 nan 0.000 0.450 49 D N -0.314 120.096 120.400 0.017 0.000 2.224 49 D HA -0.070 4.570 4.640 0.000 0.000 0.205 49 D C 1.760 178.068 176.300 0.014 0.000 0.965 49 D CA 0.874 54.883 54.000 0.015 0.000 0.852 49 D CB 0.082 40.892 40.800 0.017 0.000 0.947 49 D HN 0.070 nan 8.370 nan 0.000 0.494 50 V N 1.414 121.337 119.914 0.015 0.000 2.759 50 V HA -0.151 3.969 4.120 0.000 0.000 0.256 50 V C 2.428 178.529 176.094 0.012 0.000 1.080 50 V CA 1.426 63.734 62.300 0.014 0.000 1.101 50 V CB -0.697 31.136 31.823 0.016 0.000 0.698 50 V HN 0.148 nan 8.190 nan 0.000 0.477 51 A N -0.044 122.783 122.820 0.011 0.000 2.168 51 A HA -0.073 4.247 4.320 0.000 0.000 0.215 51 A C 2.374 179.963 177.584 0.008 0.000 1.152 51 A CA 1.017 53.060 52.037 0.010 0.000 0.716 51 A CB -0.298 18.708 19.000 0.010 0.000 0.794 51 A HN 0.544 nan 8.150 nan 0.000 0.465 52 R N -1.050 119.455 120.500 0.009 0.000 2.128 52 R HA 0.048 4.388 4.340 0.000 0.000 0.211 52 R C 1.565 177.869 176.300 0.007 0.000 1.067 52 R CA 0.988 57.092 56.100 0.007 0.000 1.010 52 R CB -0.220 30.085 30.300 0.008 0.000 0.922 52 R HN 0.317 nan 8.270 nan 0.000 0.457 53 V N 1.629 121.548 119.914 0.008 0.000 3.186 53 V HA -0.188 3.932 4.120 0.000 0.000 0.270 53 V C 1.693 177.791 176.094 0.006 0.000 1.149 53 V CA 1.625 63.929 62.300 0.007 0.000 1.160 53 V CB -0.580 31.248 31.823 0.008 0.000 0.758 53 V HN 0.270 nan 8.190 nan 0.000 0.516 54 K N -0.839 119.565 120.400 0.006 0.000 2.312 54 K HA 0.067 4.387 4.320 0.000 0.000 0.206 54 K C 2.293 178.896 176.600 0.005 0.000 1.121 54 K CA 0.877 57.167 56.287 0.006 0.000 0.923 54 K CB -0.096 32.408 32.500 0.006 0.000 1.162 54 K HN 0.300 nan 8.250 nan 0.000 0.478 55 T N 2.691 117.248 114.554 0.005 0.000 2.622 55 T HA -0.087 4.263 4.350 0.000 0.000 0.266 55 T C 1.596 176.298 174.700 0.004 0.000 1.047 55 T CA 1.032 63.135 62.100 0.005 0.000 1.159 55 T CB -0.081 68.790 68.868 0.005 0.000 0.863 55 T HN -0.004 nan 8.240 nan 0.000 0.422 56 L N 1.020 122.245 121.223 0.004 0.000 2.456 56 L HA 0.101 4.441 4.340 0.000 0.000 0.224 56 L C 2.084 178.956 176.870 0.003 0.000 1.148 56 L CA 0.954 55.796 54.840 0.004 0.000 0.825 56 L CB -1.220 40.841 42.059 0.004 0.000 0.937 56 L HN 0.304 nan 8.230 nan 0.000 0.450 57 L N -0.468 120.757 121.223 0.003 0.000 2.446 57 L HA -0.037 4.303 4.340 0.000 0.000 0.219 57 L C 1.657 178.529 176.870 0.003 0.000 1.116 57 L CA 0.704 55.546 54.840 0.003 0.000 0.844 57 L CB -0.248 41.813 42.059 0.003 0.000 0.970 57 L HN 0.261 nan 8.230 nan 0.000 0.457 58 N N 0.628 119.330 118.700 0.003 0.000 2.333 58 N HA -0.147 4.593 4.740 0.000 0.000 0.178 58 N C 1.514 177.025 175.510 0.002 0.000 1.018 58 N CA 0.985 54.036 53.050 0.003 0.000 0.882 58 N CB 0.090 38.578 38.487 0.003 0.000 0.984 58 N HN 0.487 nan 8.380 nan 0.000 0.434 59 E N 0.470 120.672 120.200 0.002 0.000 2.510 59 E HA -0.142 4.208 4.350 0.000 0.000 0.202 59 E C 0.912 177.513 176.600 0.002 0.000 1.072 59 E CA 0.672 57.073 56.400 0.002 0.000 0.883 59 E CB -0.190 29.511 29.700 0.002 0.000 0.818 59 E HN 0.149 nan 8.360 nan 0.000 0.548 60 K N 1.504 121.905 120.400 0.002 0.000 2.790 60 K HA 0.164 4.484 4.320 0.000 0.000 0.229 60 K C -0.523 176.078 176.600 0.001 0.000 1.040 60 K CA -0.026 56.262 56.287 0.001 0.000 1.211 60 K CB -0.042 32.459 32.500 0.002 0.000 1.002 60 K HN 0.174 nan 8.250 nan 0.000 0.479 61 A N 0.203 123.024 122.820 0.001 0.000 2.310 61 A HA 0.463 4.783 4.320 0.000 0.000 0.300 61 A C 1.107 178.692 177.584 0.001 0.000 1.269 61 A CA 0.305 52.343 52.037 0.001 0.000 0.909 61 A CB 0.001 19.002 19.000 0.001 0.000 1.144 61 A HN 0.594 nan 8.150 nan 0.000 0.540 62 G N 1.368 110.168 108.800 0.001 0.000 2.377 62 G HA2 0.103 4.063 3.960 0.000 0.000 0.250 62 G HA3 0.103 4.063 3.960 0.000 0.000 0.250 62 G C 0.578 175.479 174.900 0.001 0.000 1.039 62 G CA 0.862 45.963 45.100 0.001 0.000 0.625 62 G HN 2.337 nan 8.290 nan 0.000 0.526 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