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 2qbc_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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 K N 2.017 122.419 120.400 0.004 0.000 1.992 2 K HA 0.044 4.364 4.320 0.000 0.000 0.227 2 K C 1.849 178.450 176.600 0.003 0.000 1.016 2 K CA 1.832 58.121 56.287 0.003 0.000 1.059 2 K CB -0.433 32.069 32.500 0.004 0.000 0.752 2 K HN 0.285 nan 8.250 nan 0.000 0.449 3 A N 1.354 124.176 122.820 0.003 0.000 2.168 3 A HA -0.131 4.189 4.320 0.000 0.000 0.215 3 A C 2.057 179.642 177.584 0.002 0.000 1.152 3 A CA 1.218 53.256 52.037 0.002 0.000 0.716 3 A CB -0.500 18.501 19.000 0.002 0.000 0.794 3 A HN 0.431 nan 8.150 nan 0.000 0.465 4 K N 0.232 120.633 120.400 0.003 0.000 2.044 4 K HA -0.217 4.103 4.320 0.000 0.000 0.210 4 K C 1.466 178.067 176.600 0.002 0.000 1.049 4 K CA 1.758 58.047 56.287 0.002 0.000 0.927 4 K CB -0.140 32.362 32.500 0.003 0.000 0.713 4 K HN 0.455 nan 8.250 nan 0.000 0.443 5 E N 0.788 120.989 120.200 0.002 0.000 2.204 5 E HA -0.096 4.254 4.350 0.000 0.000 0.194 5 E C 1.073 177.673 176.600 0.001 0.000 0.989 5 E CA 0.251 56.652 56.400 0.002 0.000 0.824 5 E CB -0.104 29.597 29.700 0.002 0.000 0.756 5 E HN 0.257 nan 8.360 nan 0.000 0.477 6 L N 0.920 122.144 121.223 0.002 0.000 2.472 6 L HA -0.047 4.293 4.340 0.000 0.000 0.273 6 L C 1.396 178.267 176.870 0.001 0.000 1.254 6 L CA 0.394 55.234 54.840 0.001 0.000 0.823 6 L CB -0.307 41.753 42.059 0.001 0.000 1.096 6 L HN 0.157 nan 8.230 nan 0.000 0.521 7 R N 0.283 120.784 120.500 0.001 0.000 3.989 7 R HA -0.214 4.126 4.340 0.000 0.000 0.335 7 R C 0.974 177.275 176.300 0.001 0.000 1.223 7 R CA 1.451 57.552 56.100 0.001 0.000 0.962 7 R CB -1.283 29.018 30.300 0.001 0.000 1.393 7 R HN 0.718 nan 8.270 nan 0.000 0.554 8 E N 0.689 120.890 120.200 0.001 0.000 2.489 8 E HA 0.016 4.366 4.350 0.000 0.000 0.193 8 E C -0.337 176.263 176.600 0.000 0.000 1.057 8 E CA 0.048 56.449 56.400 0.001 0.000 0.866 8 E CB 0.166 29.866 29.700 0.001 0.000 0.916 8 E HN 0.162 nan 8.360 nan 0.000 0.500 9 K N -0.525 119.875 120.400 0.000 0.000 7.559 9 K HA -0.205 4.115 4.320 0.000 0.000 0.589 9 K C 1.066 177.666 176.600 -0.000 0.000 2.590 9 K CA 0.708 56.995 56.287 -0.000 0.000 2.018 9 K CB -0.922 31.578 32.500 -0.000 0.000 2.068 9 K HN 0.211 nan 8.250 nan 0.000 0.260 10 S N 0.463 116.163 115.700 -0.001 0.000 2.369 10 S HA -0.260 4.210 4.470 0.000 0.000 0.225 10 S C 1.790 176.389 174.600 -0.001 0.000 1.043 10 S CA 1.819 60.018 58.200 -0.001 0.000 1.074 10 S CB -0.593 62.606 63.200 -0.001 0.000 0.962 10 S HN 0.418 nan 8.310 nan 0.000 0.433 11 V N 2.679 122.592 119.914 -0.001 0.000 2.222 11 V HA -0.304 3.816 4.120 0.000 0.000 0.252 11 V C 2.852 178.946 176.094 -0.002 0.000 1.060 11 V CA 2.623 64.922 62.300 -0.002 0.000 1.027 11 V CB -1.381 30.441 31.823 -0.002 0.000 0.644 11 V HN 0.492 nan 8.190 nan 0.000 0.448 12 E N -0.247 119.953 120.200 -0.001 0.000 2.085 12 E HA -0.196 4.154 4.350 0.000 0.000 0.194 12 E C 2.255 178.854 176.600 -0.001 0.000 0.994 12 E CA 1.252 57.651 56.400 -0.001 0.000 0.801 12 E CB -0.346 29.353 29.700 -0.000 0.000 0.743 12 E HN 0.595 nan 8.360 nan 0.000 0.453 13 E N 0.358 120.557 120.200 -0.001 0.000 2.065 13 E HA -0.222 4.128 4.350 0.000 0.000 0.201 13 E C 2.083 178.682 176.600 -0.001 0.000 1.016 13 E CA 0.852 57.252 56.400 -0.000 0.000 0.818 13 E CB -0.386 29.314 29.700 -0.000 0.000 0.749 13 E HN 0.215 nan 8.360 nan 0.000 0.453 14 L N 1.529 122.751 121.223 -0.002 0.000 1.971 14 L HA -0.259 4.081 4.340 0.000 0.000 0.215 14 L C 2.148 179.017 176.870 -0.003 0.000 1.072 14 L CA 2.511 57.350 54.840 -0.003 0.000 0.758 14 L CB -1.889 40.168 42.059 -0.004 0.000 0.889 14 L HN 0.283 nan 8.230 nan 0.000 0.433 15 N N -1.634 117.065 118.700 -0.003 0.000 2.289 15 N HA -0.157 4.583 4.740 0.000 0.000 0.184 15 N C 1.430 176.940 175.510 -0.001 0.000 1.016 15 N CA 1.594 54.642 53.050 -0.002 0.000 0.872 15 N CB -0.664 37.822 38.487 -0.002 0.000 0.973 15 N HN 0.238 nan 8.380 nan 0.000 0.433 16 T N 0.972 115.526 114.554 -0.000 0.000 2.590 16 T HA -0.180 4.170 4.350 0.000 0.000 0.257 16 T C 1.619 176.320 174.700 0.002 0.000 1.080 16 T CA 1.841 63.941 62.100 0.001 0.000 1.180 16 T CB -0.522 68.347 68.868 0.001 0.000 0.865 16 T HN 0.613 nan 8.240 nan 0.000 0.403 17 E N 2.136 122.337 120.200 0.001 0.000 2.160 17 E HA -0.106 4.244 4.350 0.000 0.000 0.195 17 E C 2.066 178.668 176.600 0.003 0.000 0.991 17 E CA 0.729 57.130 56.400 0.002 0.000 0.810 17 E CB -0.948 28.753 29.700 0.002 0.000 0.742 17 E HN 0.239 nan 8.360 nan 0.000 0.466 18 L N 0.092 121.316 121.223 0.001 0.000 1.997 18 L HA -0.189 4.151 4.340 0.000 0.000 0.216 18 L C 2.099 178.971 176.870 0.003 0.000 1.074 18 L CA 1.826 56.665 54.840 -0.001 0.000 0.763 18 L CB -0.822 41.234 42.059 -0.005 0.000 0.890 18 L HN 0.289 nan 8.230 nan 0.000 0.434 19 L N -0.075 121.151 121.223 0.005 0.000 2.046 19 L HA -0.211 4.129 4.340 0.000 0.000 0.208 19 L C 2.284 179.165 176.870 0.017 0.000 1.077 19 L CA 1.775 56.621 54.840 0.011 0.000 0.747 19 L CB -1.066 40.998 42.059 0.008 0.000 0.896 19 L HN 0.393 nan 8.230 nan 0.000 0.432 20 N N -0.522 118.186 118.700 0.012 0.000 2.011 20 N HA -0.246 4.494 4.740 0.000 0.000 0.199 20 N C 1.815 177.340 175.510 0.025 0.000 1.047 20 N CA 1.521 54.579 53.050 0.013 0.000 0.863 20 N CB -0.372 38.120 38.487 0.008 0.000 1.056 20 N HN 0.243 nan 8.380 nan 0.000 0.427 21 L N 0.786 122.024 121.223 0.025 0.000 1.961 21 L HA -0.061 4.279 4.340 0.000 0.000 0.209 21 L C 0.955 177.862 176.870 0.062 0.000 1.075 21 L CA 0.097 54.960 54.840 0.038 0.000 0.749 21 L CB -0.695 41.377 42.059 0.022 0.000 0.890 21 L HN 0.264 nan 8.230 nan 0.000 0.433 22 L N 1.435 122.679 121.223 0.035 0.000 2.737 22 L HA -0.102 4.238 4.340 0.000 0.000 0.275 22 L C 0.962 177.889 176.870 0.096 0.000 1.179 22 L CA 0.463 55.323 54.840 0.033 0.000 0.970 22 L CB -0.136 41.923 42.059 -0.001 0.000 1.268 22 L HN 0.289 nan 8.230 nan 0.000 0.485 23 R N 2.168 122.798 120.500 0.216 0.000 1.396 23 R HA -0.366 3.974 4.340 0.000 0.000 0.053 23 R C 1.596 177.989 176.300 0.154 0.000 0.951 23 R CA 2.245 58.521 56.100 0.293 0.000 1.960 23 R CB -1.592 28.816 30.300 0.180 0.000 0.309 23 R HN 0.873 nan 8.270 nan 0.000 0.719 24 E N 0.578 120.831 120.200 0.087 0.000 2.233 24 E HA -0.222 4.128 4.350 0.000 0.000 0.199 24 E C 1.944 178.563 176.600 0.032 0.000 1.004 24 E CA 1.890 58.315 56.400 0.041 0.000 0.819 24 E CB 0.026 29.741 29.700 0.025 0.000 0.738 24 E HN 0.532 nan 8.360 nan 0.000 0.478 25 Q N -1.327 118.513 119.800 0.067 0.000 2.471 25 Q HA -0.012 4.328 4.340 0.000 0.000 0.241 25 Q C 1.803 177.852 176.000 0.081 0.000 0.886 25 Q CA -0.033 55.802 55.803 0.054 0.000 0.953 25 Q CB 0.064 28.837 28.738 0.057 0.000 1.108 25 Q HN 0.282 nan 8.270 nan 0.000 0.575 26 F N 1.625 121.569 119.950 -0.011 0.000 2.039 26 F HA -0.099 4.428 4.527 -0.000 0.000 0.294 26 F C 1.621 177.417 175.800 -0.008 0.000 1.130 26 F CA 2.012 60.007 58.000 -0.008 0.000 1.189 26 F CB -0.340 38.656 39.000 -0.007 0.000 0.983 26 F HN 0.077 nan 8.300 nan 0.000 0.471 27 N N 0.758 119.294 118.700 -0.273 0.000 2.091 27 N HA -0.239 4.501 4.740 0.000 0.000 0.193 27 N C 1.959 177.306 175.510 -0.272 0.000 1.021 27 N CA 1.416 54.248 53.050 -0.363 0.000 0.862 27 N CB -0.225 38.219 38.487 -0.072 0.000 1.018 27 N HN 0.278 nan 8.380 nan 0.000 0.429 28 L N 1.083 122.216 121.223 -0.150 0.000 1.990 28 L HA -0.218 4.122 4.340 0.000 0.000 0.213 28 L C 2.317 179.107 176.870 -0.133 0.000 1.072 28 L CA 1.786 56.561 54.840 -0.109 0.000 0.755 28 L CB -0.874 41.146 42.059 -0.066 0.000 0.889 28 L HN 0.263 nan 8.230 nan 0.000 0.432 29 R N -1.148 119.259 120.500 -0.154 0.000 2.073 29 R HA -0.172 4.168 4.340 0.000 0.000 0.234 29 R C 2.262 178.451 176.300 -0.186 0.000 1.134 29 R CA 1.287 57.305 56.100 -0.138 0.000 0.952 29 R CB -0.262 29.975 30.300 -0.104 0.000 0.850 29 R HN 0.246 nan 8.270 nan 0.000 0.433 30 M N 0.513 119.913 119.600 -0.334 0.000 2.080 30 M HA -0.223 4.257 4.480 0.000 0.000 0.260 30 M C 2.298 178.488 176.300 -0.183 0.000 1.068 30 M CA 1.730 56.843 55.300 -0.312 0.000 1.109 30 M CB -0.993 31.301 32.600 -0.510 0.000 1.342 30 M HN 0.242 nan 8.290 nan 0.000 0.405 31 Q N -0.143 119.555 119.800 -0.169 0.000 2.016 31 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 31 Q C 2.044 177.999 176.000 -0.075 0.000 0.978 31 Q CA 1.837 57.578 55.803 -0.103 0.000 0.833 31 Q CB -0.109 28.576 28.738 -0.090 0.000 0.895 31 Q HN 0.513 nan 8.270 nan 0.000 0.427 32 A N 0.195 122.971 122.820 -0.074 0.000 2.131 32 A HA -0.110 4.210 4.320 0.000 0.000 0.220 32 A C 2.031 179.589 177.584 -0.044 0.000 1.158 32 A CA 1.589 53.597 52.037 -0.049 0.000 0.665 32 A CB -0.617 18.357 19.000 -0.044 0.000 0.795 32 A HN 0.540 nan 8.150 nan 0.000 0.460 33 A N -0.945 121.840 122.820 -0.058 0.000 1.911 33 A HA 0.155 4.475 4.320 0.000 0.000 0.212 33 A C 1.867 179.428 177.584 -0.038 0.000 1.189 33 A CA 1.199 53.209 52.037 -0.046 0.000 0.639 33 A CB -0.291 18.675 19.000 -0.055 0.000 0.839 33 A HN 0.389 nan 8.150 nan 0.000 0.449 34 S N 0.087 115.759 115.700 -0.046 0.000 2.768 34 S HA 0.425 4.895 4.470 0.000 0.000 0.246 34 S C 1.280 175.863 174.600 -0.028 0.000 1.006 34 S CA 0.439 58.617 58.200 -0.036 0.000 1.075 34 S CB -0.707 62.468 63.200 -0.041 0.000 0.786 34 S HN 1.339 nan 8.310 nan 0.000 0.468 35 G N 2.104 110.888 108.800 -0.026 0.000 2.595 35 G HA2 -0.454 3.506 3.960 0.000 0.000 0.297 35 G HA3 -0.454 3.506 3.960 0.000 0.000 0.297 35 G C 0.396 175.283 174.900 -0.021 0.000 1.181 35 G CA 0.566 45.654 45.100 -0.019 0.000 0.963 35 G HN 0.482 nan 8.290 nan 0.000 0.541 36 Q N -0.835 118.954 119.800 -0.017 0.000 2.561 36 Q HA -0.302 4.038 4.340 0.000 0.000 0.449 36 Q C 1.473 177.466 176.000 -0.013 0.000 0.575 36 Q CA 1.823 57.616 55.803 -0.016 0.000 1.008 36 Q CB -1.232 27.491 28.738 -0.023 0.000 1.835 36 Q HN 1.417 nan 8.270 nan 0.000 1.046 37 L N 3.068 124.279 121.223 -0.019 0.000 2.776 37 L HA -0.184 4.156 4.340 0.000 0.000 0.283 37 L C 0.697 177.567 176.870 -0.000 0.000 1.194 37 L CA 1.016 55.848 54.840 -0.014 0.000 0.947 37 L CB 0.006 42.048 42.059 -0.029 0.000 1.255 37 L HN 0.442 nan 8.230 nan 0.000 0.481 38 Q N 3.974 123.783 119.800 0.015 0.000 2.182 38 Q HA 0.216 4.556 4.340 0.000 0.000 0.305 38 Q C -1.005 175.034 176.000 0.064 0.000 0.880 38 Q CA -0.519 55.301 55.803 0.028 0.000 1.131 38 Q CB 0.697 29.447 28.738 0.020 0.000 1.237 38 Q HN 0.599 nan 8.270 nan 0.000 0.447 39 Q N 1.338 121.183 119.800 0.075 0.000 2.721 39 Q HA 0.188 4.528 4.340 0.000 0.000 0.257 39 Q C 0.541 176.620 176.000 0.133 0.000 1.070 39 Q CA 0.003 55.902 55.803 0.160 0.000 0.910 39 Q CB 1.509 30.279 28.738 0.053 0.000 1.163 39 Q HN 0.440 nan 8.270 nan 0.000 0.501 40 S N 1.025 116.835 115.700 0.183 0.000 2.343 40 S HA -0.286 4.184 4.470 0.000 0.000 0.219 40 S C 1.741 176.415 174.600 0.124 0.000 1.033 40 S CA 1.819 60.087 58.200 0.113 0.000 1.014 40 S CB -0.956 62.296 63.200 0.087 0.000 0.915 40 S HN 0.846 nan 8.310 nan 0.000 0.435 41 H N 0.983 120.050 119.070 -0.005 0.000 2.466 41 H HA -0.056 4.500 4.556 0.000 0.000 0.297 41 H C 1.920 177.247 175.328 -0.002 0.000 1.113 41 H CA 1.124 57.171 56.048 -0.003 0.000 1.273 41 H CB -0.469 29.291 29.762 -0.002 0.000 1.371 41 H HN 0.275 nan 8.280 nan 0.000 0.528 42 L N 0.761 121.697 121.223 -0.479 0.000 1.976 42 L HA -0.148 4.192 4.340 0.000 0.000 0.209 42 L C 2.662 179.441 176.870 -0.152 0.000 1.071 42 L CA 1.530 56.141 54.840 -0.382 0.000 0.746 42 L CB -0.648 41.227 42.059 -0.307 0.000 0.890 42 L HN 0.362 nan 8.230 nan 0.000 0.432 43 L N -1.060 120.111 121.223 -0.087 0.000 2.079 43 L HA -0.247 4.093 4.340 0.000 0.000 0.210 43 L C 2.570 179.425 176.870 -0.025 0.000 1.081 43 L CA 1.027 55.842 54.840 -0.042 0.000 0.752 43 L CB -0.545 41.500 42.059 -0.023 0.000 0.896 43 L HN 0.231 nan 8.230 nan 0.000 0.433 44 K N 0.350 120.743 120.400 -0.013 0.000 2.020 44 K HA -0.156 4.164 4.320 0.000 0.000 0.212 44 K C 1.372 177.969 176.600 -0.004 0.000 1.050 44 K CA 1.400 57.692 56.287 0.008 0.000 0.929 44 K CB -0.134 32.390 32.500 0.040 0.000 0.714 44 K HN 0.322 nan 8.250 nan 0.000 0.443 45 Q N -1.008 118.777 119.800 -0.026 0.000 2.455 45 Q HA 0.130 4.470 4.340 0.000 0.000 0.184 45 Q C 1.167 177.150 176.000 -0.028 0.000 1.145 45 Q CA 0.394 56.180 55.803 -0.028 0.000 1.123 45 Q CB 0.199 28.906 28.738 -0.053 0.000 2.291 45 Q HN -0.022 nan 8.270 nan 0.000 0.584 46 V N -1.065 118.832 119.914 -0.028 0.000 0.620 46 V HA -0.526 3.594 4.120 0.000 0.000 0.092 46 V C 1.824 177.914 176.094 -0.007 0.000 1.598 46 V CA 2.652 64.941 62.300 -0.018 0.000 3.316 46 V CB -1.502 30.307 31.823 -0.022 0.000 0.589 46 V HN 0.741 nan 8.190 nan 0.000 0.601 47 R N -0.028 120.469 120.500 -0.004 0.000 2.094 47 R HA -0.227 4.113 4.340 0.000 0.000 0.239 47 R C 2.188 178.489 176.300 0.002 0.000 1.137 47 R CA 2.347 58.448 56.100 0.002 0.000 0.943 47 R CB -0.411 29.891 30.300 0.003 0.000 0.850 47 R HN 0.593 nan 8.270 nan 0.000 0.433 48 R N 0.809 121.309 120.500 0.001 0.000 2.103 48 R HA -0.150 4.190 4.340 0.000 0.000 0.242 48 R C 1.807 178.108 176.300 0.002 0.000 1.142 48 R CA 2.111 58.212 56.100 0.002 0.000 0.960 48 R CB -0.349 29.953 30.300 0.003 0.000 0.858 48 R HN 0.257 nan 8.270 nan 0.000 0.439 49 D N -0.699 119.700 120.400 -0.001 0.000 2.087 49 D HA -0.152 4.488 4.640 0.000 0.000 0.192 49 D C 1.852 178.153 176.300 0.001 0.000 0.993 49 D CA 1.586 55.586 54.000 -0.000 0.000 0.828 49 D CB -0.282 40.516 40.800 -0.003 0.000 0.968 49 D HN -0.033 nan 8.370 nan 0.000 0.448 50 V N 1.221 121.137 119.914 0.002 0.000 2.317 50 V HA -0.321 3.799 4.120 0.000 0.000 0.251 50 V C 2.390 178.486 176.094 0.004 0.000 1.065 50 V CA 1.969 64.271 62.300 0.004 0.000 1.049 50 V CB -1.075 30.752 31.823 0.006 0.000 0.651 50 V HN 0.247 nan 8.190 nan 0.000 0.450 51 A N -0.096 122.726 122.820 0.004 0.000 1.841 51 A HA -0.281 4.039 4.320 0.000 0.000 0.216 51 A C 2.381 179.967 177.584 0.003 0.000 1.199 51 A CA 2.310 54.349 52.037 0.004 0.000 0.621 51 A CB -0.691 18.312 19.000 0.004 0.000 0.835 51 A HN 0.465 nan 8.150 nan 0.000 0.445 52 R N -0.803 119.698 120.500 0.003 0.000 2.115 52 R HA -0.189 4.151 4.340 0.000 0.000 0.239 52 R C 2.126 178.427 176.300 0.002 0.000 1.133 52 R CA 2.154 58.255 56.100 0.003 0.000 0.935 52 R CB -0.883 29.419 30.300 0.003 0.000 0.853 52 R HN 0.419 nan 8.270 nan 0.000 0.433 53 V N 1.183 121.098 119.914 0.002 0.000 2.252 53 V HA -0.320 3.800 4.120 0.000 0.000 0.249 53 V C 2.133 178.228 176.094 0.002 0.000 1.056 53 V CA 2.067 64.368 62.300 0.002 0.000 1.022 53 V CB -0.524 31.300 31.823 0.002 0.000 0.641 53 V HN 0.373 nan 8.190 nan 0.000 0.445 54 K N -0.344 120.057 120.400 0.002 0.000 2.280 54 K HA -0.127 4.193 4.320 0.000 0.000 0.202 54 K C 2.199 178.800 176.600 0.002 0.000 1.047 54 K CA 1.635 57.923 56.287 0.002 0.000 0.942 54 K CB -0.355 32.146 32.500 0.002 0.000 0.739 54 K HN 0.512 nan 8.250 nan 0.000 0.457 55 T N 1.361 115.916 114.554 0.002 0.000 2.821 55 T HA -0.052 4.298 4.350 0.000 0.000 0.267 55 T C 1.026 175.727 174.700 0.002 0.000 1.046 55 T CA 0.579 62.681 62.100 0.002 0.000 1.139 55 T CB 0.086 68.956 68.868 0.002 0.000 0.871 55 T HN -0.056 nan 8.240 nan 0.000 0.454 56 L N 0.760 121.984 121.223 0.001 0.000 2.671 56 L HA 0.188 4.528 4.340 0.000 0.000 0.188 56 L C 1.649 178.520 176.870 0.001 0.000 1.165 56 L CA 0.347 55.187 54.840 0.001 0.000 0.926 56 L CB -0.255 41.804 42.059 0.001 0.000 1.664 56 L HN 0.138 nan 8.230 nan 0.000 0.512 57 L N -1.826 119.397 121.223 0.000 0.000 3.370 57 L HA -0.442 3.898 4.340 0.000 0.000 0.308 57 L C 1.793 178.663 176.870 -0.000 0.000 4.222 57 L CA 2.030 56.870 54.840 -0.000 0.000 1.163 57 L CB -1.874 40.185 42.059 -0.000 0.000 3.373 57 L HN 0.655 nan 8.230 nan 0.000 0.809 58 N N 0.788 119.488 118.700 0.000 0.000 2.003 58 N HA -0.206 4.534 4.740 0.000 0.000 0.198 58 N C 1.413 176.923 175.510 0.000 0.000 1.073 58 N CA 2.208 55.258 53.050 0.000 0.000 0.875 58 N CB -0.298 38.190 38.487 0.000 0.000 1.074 58 N HN 0.686 nan 8.380 nan 0.000 0.435 59 E N 1.160 121.360 120.200 0.000 0.000 2.136 59 E HA -0.280 4.070 4.350 0.000 0.000 0.208 59 E C 1.536 178.137 176.600 0.000 0.000 1.035 59 E CA 1.331 57.731 56.400 0.001 0.000 0.838 59 E CB -0.488 29.213 29.700 0.001 0.000 0.748 59 E HN 0.250 nan 8.360 nan 0.000 0.459 60 K N 1.131 121.532 120.400 0.000 0.000 2.020 60 K HA -0.026 4.294 4.320 0.000 0.000 0.212 60 K C 0.588 177.188 176.600 -0.000 0.000 1.050 60 K CA 1.239 57.526 56.287 0.000 0.000 0.929 60 K CB -0.616 31.884 32.500 0.000 0.000 0.714 60 K HN 0.248 nan 8.250 nan 0.000 0.443 61 A N 0.607 123.427 122.820 -0.000 0.000 2.507 61 A HA 0.315 4.635 4.320 0.000 0.000 0.281 61 A C 0.473 178.057 177.584 -0.000 0.000 1.154 61 A CA 0.895 52.932 52.037 -0.000 0.000 0.828 61 A CB -0.623 18.377 19.000 -0.001 0.000 1.069 61 A HN 0.464 nan 8.150 nan 0.000 0.522 62 G N 0.765 109.565 108.800 -0.000 0.000 4.340 62 G HA2 0.612 4.572 3.960 0.000 0.000 0.232 62 G HA3 0.612 4.572 3.960 0.000 0.000 0.232 62 G C -0.364 174.536 174.900 -0.000 0.000 3.572 62 G CA 0.480 45.580 45.100 -0.000 0.000 0.648 62 G HN 1.648 nan 8.290 nan 0.000 0.221 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