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 2qbg_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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 1.145 121.549 120.400 0.006 0.000 1.974 2 K HA 0.112 4.432 4.320 -0.000 0.000 0.226 2 K C 1.956 178.559 176.600 0.005 0.000 1.039 2 K CA 1.895 58.185 56.287 0.005 0.000 1.022 2 K CB -0.667 31.836 32.500 0.005 0.000 0.746 2 K HN 0.479 nan 8.250 nan 0.000 0.445 3 A N 1.339 124.161 122.820 0.004 0.000 2.019 3 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 3 A C 2.139 179.725 177.584 0.004 0.000 1.164 3 A CA 1.620 53.660 52.037 0.004 0.000 0.644 3 A CB -0.570 18.432 19.000 0.003 0.000 0.805 3 A HN 0.376 nan 8.150 nan 0.000 0.449 4 K N -0.396 120.007 120.400 0.004 0.000 2.218 4 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 4 K C 1.485 178.087 176.600 0.004 0.000 1.046 4 K CA 1.470 57.760 56.287 0.004 0.000 0.933 4 K CB -0.050 32.453 32.500 0.005 0.000 0.728 4 K HN 0.433 nan 8.250 nan 0.000 0.454 5 E N 0.500 120.703 120.200 0.004 0.000 2.072 5 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 5 E C 0.997 177.599 176.600 0.003 0.000 0.982 5 E CA 0.267 56.669 56.400 0.004 0.000 0.803 5 E CB -0.105 29.598 29.700 0.004 0.000 0.755 5 E HN 0.159 nan 8.360 nan 0.000 0.453 6 L N 0.904 122.129 121.223 0.003 0.000 2.472 6 L HA -0.055 4.285 4.340 -0.000 0.000 0.273 6 L C 1.520 178.391 176.870 0.002 0.000 1.254 6 L CA 0.501 55.342 54.840 0.003 0.000 0.823 6 L CB -0.416 41.645 42.059 0.002 0.000 1.096 6 L HN 0.236 nan 8.230 nan 0.000 0.521 7 R N -0.025 120.476 120.500 0.002 0.000 3.997 7 R HA -0.210 4.130 4.340 -0.000 0.000 0.431 7 R C 1.366 177.667 176.300 0.002 0.000 1.066 7 R CA 1.558 57.659 56.100 0.002 0.000 1.382 7 R CB -1.105 29.196 30.300 0.002 0.000 1.978 7 R HN 0.732 nan 8.270 nan 0.000 0.550 8 E N 0.916 121.117 120.200 0.002 0.000 2.347 8 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 8 E C 0.057 176.658 176.600 0.002 0.000 1.008 8 E CA 0.960 57.361 56.400 0.002 0.000 0.852 8 E CB -0.052 29.649 29.700 0.002 0.000 0.783 8 E HN 0.262 nan 8.360 nan 0.000 0.505 9 K N -0.706 119.695 120.400 0.001 0.000 7.487 9 K HA -0.184 4.136 4.320 -0.000 0.000 0.616 9 K C 0.827 177.427 176.600 0.001 0.000 2.591 9 K CA 0.689 56.976 56.287 0.001 0.000 1.991 9 K CB -0.809 31.691 32.500 0.001 0.000 2.106 9 K HN -0.016 nan 8.250 nan 0.000 0.261 10 S N 1.530 117.230 115.700 0.001 0.000 2.422 10 S HA -0.319 4.151 4.470 -0.000 0.000 0.248 10 S C 1.806 176.407 174.600 0.000 0.000 1.069 10 S CA 2.060 60.260 58.200 0.000 0.000 1.214 10 S CB -0.568 62.632 63.200 -0.000 0.000 1.122 10 S HN 0.483 nan 8.310 nan 0.000 0.432 11 V N 1.973 121.887 119.914 -0.000 0.000 2.236 11 V HA -0.338 3.782 4.120 -0.000 0.000 0.255 11 V C 2.419 178.513 176.094 -0.000 0.000 1.068 11 V CA 2.547 64.846 62.300 -0.000 0.000 1.044 11 V CB -1.185 30.638 31.823 -0.000 0.000 0.653 11 V HN 0.409 nan 8.190 nan 0.000 0.448 12 E N -0.280 119.920 120.200 0.001 0.000 2.070 12 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 12 E C 2.318 178.919 176.600 0.001 0.000 1.004 12 E CA 1.379 57.779 56.400 0.001 0.000 0.805 12 E CB -0.334 29.367 29.700 0.001 0.000 0.744 12 E HN 0.574 nan 8.360 nan 0.000 0.451 13 E N 0.210 120.411 120.200 0.001 0.000 2.097 13 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 13 E C 2.050 178.650 176.600 0.001 0.000 1.000 13 E CA 0.715 57.116 56.400 0.002 0.000 0.804 13 E CB -0.294 29.407 29.700 0.002 0.000 0.740 13 E HN 0.208 nan 8.360 nan 0.000 0.454 14 L N 1.215 122.438 121.223 0.000 0.000 2.043 14 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 14 L C 1.696 178.566 176.870 -0.001 0.000 1.075 14 L CA 2.112 56.952 54.840 -0.001 0.000 0.752 14 L CB -1.501 40.557 42.059 -0.002 0.000 0.891 14 L HN 0.265 nan 8.230 nan 0.000 0.432 15 N N -2.184 116.516 118.700 -0.000 0.000 2.446 15 N HA -0.085 4.655 4.740 -0.000 0.000 0.179 15 N C 1.476 176.988 175.510 0.002 0.000 1.054 15 N CA 0.957 54.007 53.050 0.000 0.000 0.905 15 N CB -0.275 38.212 38.487 0.001 0.000 0.973 15 N HN 0.207 nan 8.380 nan 0.000 0.448 16 T N 1.362 115.918 114.554 0.003 0.000 2.612 16 T HA -0.164 4.186 4.350 -0.000 0.000 0.259 16 T C 1.799 176.501 174.700 0.005 0.000 1.065 16 T CA 1.811 63.913 62.100 0.004 0.000 1.167 16 T CB -0.378 68.492 68.868 0.004 0.000 0.863 16 T HN 0.508 nan 8.240 nan 0.000 0.407 17 E N 2.051 122.253 120.200 0.004 0.000 2.110 17 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 17 E C 2.110 178.713 176.600 0.006 0.000 0.988 17 E CA 0.645 57.048 56.400 0.005 0.000 0.804 17 E CB -0.957 28.746 29.700 0.004 0.000 0.745 17 E HN 0.187 nan 8.360 nan 0.000 0.458 18 L N 0.208 121.433 121.223 0.003 0.000 2.010 18 L HA -0.206 4.134 4.340 -0.000 0.000 0.219 18 L C 2.159 179.032 176.870 0.006 0.000 1.077 18 L CA 1.853 56.693 54.840 0.001 0.000 0.773 18 L CB -0.933 41.125 42.059 -0.002 0.000 0.892 18 L HN 0.287 nan 8.230 nan 0.000 0.436 19 L N -0.008 121.220 121.223 0.008 0.000 2.042 19 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 19 L C 2.423 179.304 176.870 0.018 0.000 1.076 19 L CA 1.432 56.279 54.840 0.013 0.000 0.749 19 L CB -1.304 40.761 42.059 0.011 0.000 0.893 19 L HN 0.353 nan 8.230 nan 0.000 0.432 20 N N -0.092 118.617 118.700 0.015 0.000 2.037 20 N HA -0.201 4.539 4.740 -0.000 0.000 0.196 20 N C 1.790 177.315 175.510 0.026 0.000 1.034 20 N CA 2.120 55.180 53.050 0.016 0.000 0.861 20 N CB -0.255 38.240 38.487 0.012 0.000 1.039 20 N HN 0.361 nan 8.380 nan 0.000 0.427 21 L N -0.084 121.154 121.223 0.025 0.000 2.049 21 L HA 0.100 4.440 4.340 -0.000 0.000 0.203 21 L C 1.025 177.924 176.870 0.048 0.000 1.074 21 L CA -0.066 54.795 54.840 0.035 0.000 0.749 21 L CB -0.979 41.091 42.059 0.018 0.000 0.907 21 L HN 0.013 nan 8.230 nan 0.000 0.439 22 L N 2.040 123.278 121.223 0.025 0.000 2.780 22 L HA -0.030 4.310 4.340 -0.000 0.000 0.275 22 L C 0.864 177.773 176.870 0.066 0.000 1.153 22 L CA 0.536 55.387 54.840 0.019 0.000 0.993 22 L CB -0.456 41.605 42.059 0.003 0.000 1.319 22 L HN 0.350 nan 8.230 nan 0.000 0.479 23 R N 2.021 122.599 120.500 0.130 0.000 3.154 23 R HA -0.356 3.984 4.340 -0.000 0.000 0.235 23 R C 1.541 177.955 176.300 0.190 0.000 0.808 23 R CA 1.990 58.244 56.100 0.257 0.000 1.801 23 R CB -1.541 28.855 30.300 0.160 0.000 1.411 23 R HN 0.856 nan 8.270 nan 0.000 0.589 24 E N 0.992 121.255 120.200 0.104 0.000 2.013 24 E HA -0.229 4.121 4.350 -0.000 0.000 0.202 24 E C 1.984 178.616 176.600 0.053 0.000 1.018 24 E CA 2.242 58.677 56.400 0.057 0.000 0.834 24 E CB -0.295 29.425 29.700 0.035 0.000 0.770 24 E HN 0.540 nan 8.360 nan 0.000 0.459 25 Q N -0.698 119.143 119.800 0.069 0.000 2.050 25 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 25 Q C 2.133 178.189 176.000 0.092 0.000 0.980 25 Q CA 1.785 57.624 55.803 0.059 0.000 0.840 25 Q CB -0.357 28.418 28.738 0.062 0.000 0.898 25 Q HN 0.485 nan 8.270 nan 0.000 0.424 26 F N 1.223 121.166 119.950 -0.012 0.000 2.025 26 F HA -0.332 4.195 4.527 -0.000 0.000 0.297 26 F C 1.821 177.614 175.800 -0.011 0.000 1.132 26 F CA 2.276 60.270 58.000 -0.010 0.000 1.191 26 F CB -0.408 38.587 39.000 -0.008 0.000 0.963 26 F HN 0.202 nan 8.300 nan 0.000 0.481 27 N N 0.682 119.264 118.700 -0.195 0.000 2.021 27 N HA -0.261 4.479 4.740 -0.000 0.000 0.198 27 N C 1.865 177.241 175.510 -0.223 0.000 1.041 27 N CA 1.418 54.294 53.050 -0.290 0.000 0.862 27 N CB -0.375 38.057 38.487 -0.092 0.000 1.048 27 N HN 0.241 nan 8.380 nan 0.000 0.427 28 L N 1.657 122.810 121.223 -0.117 0.000 2.034 28 L HA -0.227 4.113 4.340 -0.000 0.000 0.217 28 L C 2.374 179.177 176.870 -0.112 0.000 1.077 28 L CA 1.752 56.535 54.840 -0.095 0.000 0.769 28 L CB -1.088 40.934 42.059 -0.062 0.000 0.890 28 L HN 0.269 nan 8.230 nan 0.000 0.435 29 R N -1.596 118.831 120.500 -0.122 0.000 2.061 29 R HA -0.147 4.193 4.340 -0.000 0.000 0.230 29 R C 2.193 178.393 176.300 -0.167 0.000 1.140 29 R CA 1.105 57.139 56.100 -0.110 0.000 0.940 29 R CB -0.322 29.942 30.300 -0.060 0.000 0.839 29 R HN 0.203 nan 8.270 nan 0.000 0.429 30 M N 1.072 120.481 119.600 -0.318 0.000 2.082 30 M HA -0.257 4.223 4.480 -0.000 0.000 0.258 30 M C 2.336 178.516 176.300 -0.200 0.000 1.069 30 M CA 1.716 56.819 55.300 -0.330 0.000 1.102 30 M CB -1.091 31.151 32.600 -0.597 0.000 1.336 30 M HN 0.252 nan 8.290 nan 0.000 0.404 31 Q N -0.377 119.310 119.800 -0.189 0.000 2.045 31 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 31 Q C 2.053 178.001 176.000 -0.087 0.000 0.991 31 Q CA 2.535 58.265 55.803 -0.120 0.000 0.851 31 Q CB -0.116 28.559 28.738 -0.105 0.000 0.911 31 Q HN 0.522 nan 8.270 nan 0.000 0.418 32 A N 0.570 123.340 122.820 -0.082 0.000 1.858 32 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 32 A C 2.309 179.863 177.584 -0.050 0.000 1.190 32 A CA 1.898 53.901 52.037 -0.057 0.000 0.617 32 A CB -1.216 17.755 19.000 -0.050 0.000 0.827 32 A HN 0.591 nan 8.150 nan 0.000 0.443 33 A N -0.741 122.043 122.820 -0.060 0.000 1.940 33 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 33 A C 1.810 179.367 177.584 -0.044 0.000 1.176 33 A CA 1.688 53.697 52.037 -0.047 0.000 0.631 33 A CB -0.632 18.337 19.000 -0.051 0.000 0.814 33 A HN 0.398 nan 8.150 nan 0.000 0.446 34 S N -0.043 115.622 115.700 -0.059 0.000 3.513 34 S HA 0.443 4.913 4.470 -0.000 0.000 0.209 34 S C 1.251 175.826 174.600 -0.041 0.000 1.446 34 S CA 0.256 58.427 58.200 -0.049 0.000 1.150 34 S CB -0.836 62.327 63.200 -0.062 0.000 1.266 34 S HN 1.218 nan 8.310 nan 0.000 0.502 35 G N 2.160 110.940 108.800 -0.032 0.000 2.660 35 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.321 35 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.321 35 G C 0.133 175.015 174.900 -0.030 0.000 1.246 35 G CA 0.650 45.734 45.100 -0.026 0.000 1.000 35 G HN 0.577 nan 8.290 nan 0.000 0.550 36 Q N -1.429 118.355 119.800 -0.027 0.000 1.160 36 Q HA -0.179 4.161 4.340 -0.000 0.000 0.426 36 Q C 0.873 176.857 176.000 -0.027 0.000 1.014 36 Q CA 1.349 57.135 55.803 -0.028 0.000 0.499 36 Q CB -0.749 27.967 28.738 -0.037 0.000 5.099 36 Q HN 2.236 nan 8.270 nan 0.000 0.531 37 L N -0.285 120.920 121.223 -0.030 0.000 0.786 37 L HA -0.344 3.996 4.340 -0.000 0.000 0.360 37 L C 0.485 177.345 176.870 -0.016 0.000 1.005 37 L CA 0.895 55.718 54.840 -0.029 0.000 1.217 37 L CB 0.147 42.182 42.059 -0.040 0.000 0.052 37 L HN 0.707 nan 8.230 nan 0.000 0.160 38 Q N 1.827 121.622 119.800 -0.008 0.000 2.631 38 Q HA 0.171 4.511 4.340 -0.000 0.000 0.220 38 Q C -0.249 175.767 176.000 0.025 0.000 0.819 38 Q CA 0.690 56.498 55.803 0.008 0.000 0.914 38 Q CB 0.231 28.978 28.738 0.014 0.000 1.248 38 Q HN 0.792 nan 8.270 nan 0.000 0.629 39 Q N 1.462 121.279 119.800 0.027 0.000 2.288 39 Q HA 0.176 4.516 4.340 -0.000 0.000 0.258 39 Q C 0.742 176.728 176.000 -0.025 0.000 0.957 39 Q CA 0.163 56.003 55.803 0.062 0.000 0.919 39 Q CB 1.087 29.853 28.738 0.045 0.000 1.185 39 Q HN 0.217 nan 8.270 nan 0.000 0.408 40 S N 1.022 116.742 115.700 0.034 0.000 2.514 40 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 40 S C 1.479 176.057 174.600 -0.036 0.000 1.046 40 S CA 0.341 58.534 58.200 -0.013 0.000 0.914 40 S CB -0.315 62.899 63.200 0.023 0.000 0.807 40 S HN 0.897 nan 8.310 nan 0.000 0.497 41 H N 0.976 120.043 119.070 -0.005 0.000 2.557 41 H HA 0.153 4.709 4.556 0.000 0.000 0.287 41 H C 1.491 176.818 175.328 -0.002 0.000 1.043 41 H CA 0.912 56.959 56.048 -0.003 0.000 1.226 41 H CB -0.469 29.291 29.762 -0.002 0.000 1.361 41 H HN 0.257 nan 8.280 nan 0.000 0.592 42 L N 0.313 121.224 121.223 -0.520 0.000 2.109 42 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 42 L C 2.326 179.106 176.870 -0.150 0.000 1.086 42 L CA 1.094 55.712 54.840 -0.371 0.000 0.760 42 L CB -0.565 41.297 42.059 -0.328 0.000 0.910 42 L HN 0.393 nan 8.230 nan 0.000 0.437 43 L N -0.850 120.309 121.223 -0.106 0.000 2.093 43 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 43 L C 2.564 179.419 176.870 -0.024 0.000 1.085 43 L CA 0.903 55.714 54.840 -0.050 0.000 0.755 43 L CB -0.492 41.546 42.059 -0.036 0.000 0.904 43 L HN 0.207 nan 8.230 nan 0.000 0.435 44 K N 0.666 121.059 120.400 -0.012 0.000 1.991 44 K HA -0.143 4.177 4.320 -0.000 0.000 0.212 44 K C 1.063 177.669 176.600 0.011 0.000 1.049 44 K CA 1.336 57.632 56.287 0.015 0.000 0.932 44 K CB -0.284 32.244 32.500 0.048 0.000 0.717 44 K HN 0.278 nan 8.250 nan 0.000 0.441 45 Q N -0.510 119.294 119.800 0.006 0.000 2.697 45 Q HA 0.118 4.458 4.340 -0.000 0.000 0.196 45 Q C 1.043 177.039 176.000 -0.007 0.000 1.121 45 Q CA 0.421 56.228 55.803 0.007 0.000 1.151 45 Q CB 0.477 29.221 28.738 0.010 0.000 1.250 45 Q HN 0.063 nan 8.270 nan 0.000 0.658 46 V N -1.464 118.449 119.914 -0.002 0.000 0.524 46 V HA -0.459 3.661 4.120 -0.000 0.000 0.092 46 V C 1.952 178.049 176.094 0.004 0.000 2.204 46 V CA 2.509 64.808 62.300 -0.002 0.000 3.556 46 V CB -1.176 30.642 31.823 -0.010 0.000 0.846 46 V HN 0.865 nan 8.190 nan 0.000 0.884 47 R N -0.285 120.218 120.500 0.004 0.000 2.080 47 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 47 R C 2.327 178.633 176.300 0.009 0.000 1.137 47 R CA 2.622 58.726 56.100 0.008 0.000 0.943 47 R CB -0.208 30.096 30.300 0.008 0.000 0.846 47 R HN 0.672 nan 8.270 nan 0.000 0.431 48 R N 0.107 120.612 120.500 0.009 0.000 2.075 48 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 48 R C 1.919 178.225 176.300 0.009 0.000 1.126 48 R CA 1.725 57.831 56.100 0.010 0.000 0.963 48 R CB -0.327 29.980 30.300 0.013 0.000 0.858 48 R HN 0.248 nan 8.270 nan 0.000 0.435 49 D N -0.240 120.165 120.400 0.009 0.000 2.190 49 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 49 D C 1.624 177.929 176.300 0.008 0.000 0.992 49 D CA 1.026 55.031 54.000 0.009 0.000 0.854 49 D CB 0.036 40.840 40.800 0.008 0.000 0.936 49 D HN 0.002 nan 8.370 nan 0.000 0.462 50 V N 0.415 120.334 119.914 0.008 0.000 2.407 50 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 50 V C 2.341 178.440 176.094 0.007 0.000 1.041 50 V CA 1.493 63.797 62.300 0.008 0.000 1.040 50 V CB -0.652 31.177 31.823 0.009 0.000 0.671 50 V HN 0.220 nan 8.190 nan 0.000 0.455 51 A N 0.032 122.857 122.820 0.007 0.000 1.851 51 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 51 A C 2.361 179.949 177.584 0.006 0.000 1.195 51 A CA 2.270 54.311 52.037 0.007 0.000 0.622 51 A CB -0.652 18.353 19.000 0.007 0.000 0.831 51 A HN 0.445 nan 8.150 nan 0.000 0.444 52 R N -0.738 119.766 120.500 0.007 0.000 2.122 52 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 52 R C 2.122 178.426 176.300 0.005 0.000 1.129 52 R CA 2.234 58.337 56.100 0.006 0.000 0.925 52 R CB -0.768 29.536 30.300 0.007 0.000 0.850 52 R HN 0.378 nan 8.270 nan 0.000 0.431 53 V N 1.120 121.037 119.914 0.005 0.000 2.252 53 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 53 V C 2.253 178.349 176.094 0.004 0.000 1.056 53 V CA 2.032 64.335 62.300 0.004 0.000 1.022 53 V CB -0.491 31.335 31.823 0.005 0.000 0.641 53 V HN 0.382 nan 8.190 nan 0.000 0.445 54 K N -0.571 119.831 120.400 0.004 0.000 2.209 54 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 54 K C 2.262 178.863 176.600 0.003 0.000 1.048 54 K CA 1.683 57.972 56.287 0.003 0.000 0.940 54 K CB -0.307 32.195 32.500 0.004 0.000 0.729 54 K HN 0.511 nan 8.250 nan 0.000 0.451 55 T N 1.489 116.045 114.554 0.004 0.000 2.737 55 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 55 T C 0.978 175.679 174.700 0.003 0.000 1.038 55 T CA 0.630 62.732 62.100 0.003 0.000 1.144 55 T CB 0.045 68.916 68.868 0.004 0.000 0.866 55 T HN -0.055 nan 8.240 nan 0.000 0.434 56 L N 1.327 122.552 121.223 0.003 0.000 2.416 56 L HA 0.121 4.461 4.340 -0.000 0.000 0.212 56 L C 1.584 178.456 176.870 0.002 0.000 1.200 56 L CA 0.394 55.235 54.840 0.003 0.000 0.841 56 L CB -0.061 42.000 42.059 0.003 0.000 1.299 56 L HN 0.177 nan 8.230 nan 0.000 0.538 57 L N -0.694 120.530 121.223 0.002 0.000 3.737 57 L HA -0.396 3.944 4.340 -0.000 0.000 0.370 57 L C 1.874 178.744 176.870 0.001 0.000 0.709 57 L CA 2.103 56.943 54.840 0.001 0.000 2.983 57 L CB -1.266 40.794 42.059 0.001 0.000 0.704 57 L HN 0.846 nan 8.230 nan 0.000 0.728 58 N N 0.026 118.727 118.700 0.001 0.000 2.022 58 N HA -0.201 4.539 4.740 -0.000 0.000 0.195 58 N C 1.183 176.693 175.510 0.001 0.000 1.063 58 N CA 1.900 54.950 53.050 0.001 0.000 0.851 58 N CB -0.055 38.433 38.487 0.001 0.000 1.050 58 N HN 0.640 nan 8.380 nan 0.000 0.425 59 E N 1.842 122.043 120.200 0.001 0.000 2.171 59 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 59 E C 1.551 178.152 176.600 0.001 0.000 0.997 59 E CA 1.117 57.517 56.400 0.001 0.000 0.810 59 E CB -0.399 29.301 29.700 0.001 0.000 0.738 59 E HN 0.178 nan 8.360 nan 0.000 0.467 60 K N 0.906 121.306 120.400 0.001 0.000 2.044 60 K HA 0.004 4.324 4.320 -0.000 0.000 0.210 60 K C 0.788 177.388 176.600 0.001 0.000 1.049 60 K CA 1.112 57.400 56.287 0.001 0.000 0.927 60 K CB -0.741 31.759 32.500 0.001 0.000 0.713 60 K HN 0.296 nan 8.250 nan 0.000 0.443 61 A N 0.162 122.982 122.820 0.000 0.000 2.566 61 A HA 0.320 4.640 4.320 -0.000 0.000 0.245 61 A C 0.948 178.532 177.584 0.000 0.000 1.056 61 A CA 1.140 53.177 52.037 0.000 0.000 0.757 61 A CB -0.188 18.812 19.000 -0.000 0.000 0.979 61 A HN 0.522 nan 8.150 nan 0.000 0.508 62 G N 0.281 109.081 108.800 0.000 0.000 2.456 62 G HA2 0.409 4.369 3.960 -0.000 0.000 0.208 62 G HA3 0.409 4.369 3.960 -0.000 0.000 0.208 62 G C 0.181 175.081 174.900 0.000 0.000 1.004 62 G CA 0.216 45.316 45.100 0.000 0.000 0.791 62 G HN 1.819 nan 8.290 nan 0.000 0.537 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