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 2qba_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 55.303 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 1.998 122.401 120.400 0.004 0.000 1.992 2 K HA 0.048 4.368 4.320 0.000 0.000 0.227 2 K C 1.841 178.443 176.600 0.003 0.000 1.016 2 K CA 1.819 58.109 56.287 0.004 0.000 1.059 2 K CB -0.431 32.072 32.500 0.004 0.000 0.752 2 K HN 0.282 nan 8.250 nan 0.000 0.449 3 A N 1.361 124.182 122.820 0.003 0.000 2.168 3 A HA -0.127 4.193 4.320 0.000 0.000 0.215 3 A C 2.055 179.640 177.584 0.002 0.000 1.152 3 A CA 1.192 53.231 52.037 0.002 0.000 0.716 3 A CB -0.496 18.506 19.000 0.002 0.000 0.794 3 A HN 0.431 nan 8.150 nan 0.000 0.465 4 K N 0.227 120.628 120.400 0.003 0.000 2.074 4 K HA -0.213 4.107 4.320 0.000 0.000 0.209 4 K C 1.434 178.036 176.600 0.002 0.000 1.048 4 K CA 1.732 58.020 56.287 0.002 0.000 0.926 4 K CB -0.129 32.373 32.500 0.003 0.000 0.713 4 K HN 0.448 nan 8.250 nan 0.000 0.444 5 E N 0.785 120.986 120.200 0.002 0.000 2.204 5 E HA -0.088 4.262 4.350 0.000 0.000 0.194 5 E C 1.079 177.680 176.600 0.001 0.000 0.989 5 E CA 0.236 56.637 56.400 0.002 0.000 0.824 5 E CB -0.089 29.612 29.700 0.002 0.000 0.756 5 E HN 0.255 nan 8.360 nan 0.000 0.477 6 L N 0.898 122.122 121.223 0.002 0.000 2.472 6 L HA -0.043 4.297 4.340 0.000 0.000 0.273 6 L C 1.397 178.267 176.870 0.001 0.000 1.254 6 L CA 0.374 55.214 54.840 0.001 0.000 0.823 6 L CB -0.315 41.745 42.059 0.001 0.000 1.096 6 L HN 0.153 nan 8.230 nan 0.000 0.521 7 R N 0.269 120.769 120.500 0.001 0.000 3.989 7 R HA -0.215 4.125 4.340 0.000 0.000 0.335 7 R C 0.955 177.256 176.300 0.001 0.000 1.223 7 R CA 1.439 57.539 56.100 0.001 0.000 0.962 7 R CB -1.274 29.026 30.300 0.001 0.000 1.393 7 R HN 0.711 nan 8.270 nan 0.000 0.554 8 E N 0.681 120.881 120.200 0.001 0.000 2.479 8 E HA 0.018 4.368 4.350 0.000 0.000 0.193 8 E C -0.350 176.250 176.600 0.000 0.000 1.049 8 E CA 0.016 56.416 56.400 0.001 0.000 0.870 8 E CB 0.173 29.874 29.700 0.001 0.000 0.944 8 E HN 0.161 nan 8.360 nan 0.000 0.492 9 K N -0.506 119.895 120.400 0.000 0.000 7.559 9 K HA -0.207 4.113 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 0.714 57.001 56.287 -0.000 0.000 2.018 9 K CB -0.919 31.581 32.500 -0.000 0.000 2.068 9 K HN 0.213 nan 8.250 nan 0.000 0.260 10 S N 0.494 116.194 115.700 -0.000 0.000 2.368 10 S HA -0.258 4.212 4.470 0.000 0.000 0.226 10 S C 1.788 176.387 174.600 -0.001 0.000 1.044 10 S CA 1.822 60.021 58.200 -0.001 0.000 1.062 10 S CB -0.578 62.621 63.200 -0.001 0.000 0.931 10 S HN 0.417 nan 8.310 nan 0.000 0.440 11 V N 2.651 122.564 119.914 -0.001 0.000 2.222 11 V HA -0.299 3.821 4.120 0.000 0.000 0.252 11 V C 2.854 178.947 176.094 -0.001 0.000 1.060 11 V CA 2.615 64.914 62.300 -0.002 0.000 1.027 11 V CB -1.379 30.443 31.823 -0.001 0.000 0.644 11 V HN 0.490 nan 8.190 nan 0.000 0.448 12 E N -0.230 119.969 120.200 -0.001 0.000 2.085 12 E HA -0.193 4.157 4.350 0.000 0.000 0.194 12 E C 2.253 178.853 176.600 -0.001 0.000 0.994 12 E CA 1.234 57.633 56.400 -0.001 0.000 0.801 12 E CB -0.348 29.352 29.700 -0.000 0.000 0.743 12 E HN 0.597 nan 8.360 nan 0.000 0.453 13 E N 0.368 120.568 120.200 -0.001 0.000 2.065 13 E HA -0.222 4.128 4.350 0.000 0.000 0.201 13 E C 2.084 178.684 176.600 -0.001 0.000 1.016 13 E CA 0.855 57.255 56.400 -0.000 0.000 0.818 13 E CB -0.389 29.311 29.700 -0.000 0.000 0.749 13 E HN 0.216 nan 8.360 nan 0.000 0.453 14 L N 1.540 122.762 121.223 -0.002 0.000 1.971 14 L HA -0.259 4.081 4.340 0.000 0.000 0.215 14 L C 2.151 179.019 176.870 -0.003 0.000 1.072 14 L CA 2.509 57.348 54.840 -0.003 0.000 0.758 14 L CB -1.885 40.172 42.059 -0.004 0.000 0.889 14 L HN 0.283 nan 8.230 nan 0.000 0.433 15 N N -1.633 117.065 118.700 -0.002 0.000 2.364 15 N HA -0.155 4.585 4.740 0.000 0.000 0.183 15 N C 1.420 176.930 175.510 -0.001 0.000 1.022 15 N CA 1.577 54.626 53.050 -0.002 0.000 0.883 15 N CB -0.649 37.837 38.487 -0.002 0.000 0.965 15 N HN 0.241 nan 8.380 nan 0.000 0.438 16 T N 0.942 115.496 114.554 -0.000 0.000 2.590 16 T HA -0.173 4.177 4.350 0.000 0.000 0.257 16 T C 1.612 176.313 174.700 0.002 0.000 1.080 16 T CA 1.801 63.901 62.100 0.001 0.000 1.180 16 T CB -0.515 68.353 68.868 0.001 0.000 0.865 16 T HN 0.607 nan 8.240 nan 0.000 0.403 17 E N 2.157 122.358 120.200 0.001 0.000 2.160 17 E HA -0.106 4.244 4.350 0.000 0.000 0.195 17 E C 2.067 178.669 176.600 0.003 0.000 0.991 17 E CA 0.726 57.128 56.400 0.003 0.000 0.810 17 E CB -0.947 28.754 29.700 0.002 0.000 0.742 17 E HN 0.240 nan 8.360 nan 0.000 0.466 18 L N 0.102 121.325 121.223 0.001 0.000 1.997 18 L HA -0.188 4.152 4.340 0.000 0.000 0.216 18 L C 2.106 178.978 176.870 0.004 0.000 1.074 18 L CA 1.829 56.669 54.840 -0.001 0.000 0.763 18 L CB -0.831 41.225 42.059 -0.004 0.000 0.890 18 L HN 0.290 nan 8.230 nan 0.000 0.434 19 L N -0.036 121.190 121.223 0.006 0.000 2.046 19 L HA -0.217 4.123 4.340 0.000 0.000 0.208 19 L C 2.290 179.171 176.870 0.017 0.000 1.077 19 L CA 1.784 56.631 54.840 0.011 0.000 0.747 19 L CB -1.064 41.000 42.059 0.009 0.000 0.896 19 L HN 0.393 nan 8.230 nan 0.000 0.432 20 N N -0.537 118.171 118.700 0.013 0.000 2.011 20 N HA -0.247 4.493 4.740 0.000 0.000 0.199 20 N C 1.811 177.336 175.510 0.025 0.000 1.047 20 N CA 1.542 54.600 53.050 0.013 0.000 0.863 20 N CB -0.367 38.125 38.487 0.008 0.000 1.056 20 N HN 0.244 nan 8.380 nan 0.000 0.427 21 L N 0.811 122.049 121.223 0.025 0.000 1.948 21 L HA -0.066 4.274 4.340 0.000 0.000 0.212 21 L C 0.972 177.879 176.870 0.063 0.000 1.074 21 L CA 0.114 54.977 54.840 0.038 0.000 0.753 21 L CB -0.717 41.355 42.059 0.022 0.000 0.888 21 L HN 0.268 nan 8.230 nan 0.000 0.432 22 L N 1.416 122.661 121.223 0.036 0.000 2.737 22 L HA -0.103 4.237 4.340 0.000 0.000 0.275 22 L C 0.961 177.890 176.870 0.098 0.000 1.179 22 L CA 0.458 55.319 54.840 0.035 0.000 0.970 22 L CB -0.119 41.940 42.059 0.000 0.000 1.268 22 L HN 0.290 nan 8.230 nan 0.000 0.485 23 R N 2.168 122.801 120.500 0.222 0.000 1.252 23 R HA -0.366 3.974 4.340 0.000 0.000 0.031 23 R C 1.595 177.985 176.300 0.151 0.000 0.958 23 R CA 2.245 58.520 56.100 0.292 0.000 1.965 23 R CB -1.603 28.805 30.300 0.179 0.000 0.201 23 R HN 0.876 nan 8.270 nan 0.000 0.724 24 E N 0.578 120.830 120.200 0.086 0.000 2.233 24 E HA -0.218 4.132 4.350 0.000 0.000 0.199 24 E C 1.930 178.549 176.600 0.031 0.000 1.004 24 E CA 1.866 58.289 56.400 0.040 0.000 0.819 24 E CB 0.032 29.747 29.700 0.025 0.000 0.738 24 E HN 0.528 nan 8.360 nan 0.000 0.478 25 Q N -1.357 118.483 119.800 0.066 0.000 2.471 25 Q HA -0.008 4.332 4.340 0.000 0.000 0.241 25 Q C 1.788 177.837 176.000 0.082 0.000 0.886 25 Q CA -0.048 55.787 55.803 0.053 0.000 0.953 25 Q CB 0.075 28.847 28.738 0.057 0.000 1.108 25 Q HN 0.285 nan 8.270 nan 0.000 0.575 26 F N 1.614 121.558 119.950 -0.011 0.000 2.053 26 F HA -0.097 4.430 4.527 -0.000 0.000 0.292 26 F C 1.613 177.408 175.800 -0.008 0.000 1.125 26 F CA 1.986 59.981 58.000 -0.008 0.000 1.193 26 F CB -0.306 38.690 39.000 -0.007 0.000 0.996 26 F HN 0.076 nan 8.300 nan 0.000 0.470 27 N N 0.768 119.299 118.700 -0.281 0.000 2.094 27 N HA -0.235 4.505 4.740 0.000 0.000 0.191 27 N C 1.964 177.310 175.510 -0.274 0.000 1.023 27 N CA 1.419 54.247 53.050 -0.370 0.000 0.857 27 N CB -0.221 38.217 38.487 -0.081 0.000 1.013 27 N HN 0.278 nan 8.380 nan 0.000 0.426 28 L N 1.076 122.209 121.223 -0.151 0.000 1.990 28 L HA -0.221 4.119 4.340 0.000 0.000 0.213 28 L C 2.319 179.110 176.870 -0.132 0.000 1.072 28 L CA 1.787 56.562 54.840 -0.110 0.000 0.755 28 L CB -0.862 41.157 42.059 -0.066 0.000 0.889 28 L HN 0.263 nan 8.230 nan 0.000 0.432 29 R N -1.146 119.263 120.500 -0.152 0.000 2.083 29 R HA -0.173 4.167 4.340 0.000 0.000 0.237 29 R C 2.266 178.457 176.300 -0.182 0.000 1.137 29 R CA 1.292 57.312 56.100 -0.134 0.000 0.951 29 R CB -0.262 29.978 30.300 -0.099 0.000 0.851 29 R HN 0.247 nan 8.270 nan 0.000 0.434 30 M N 0.511 119.914 119.600 -0.328 0.000 2.080 30 M HA -0.222 4.258 4.480 0.000 0.000 0.260 30 M C 2.304 178.495 176.300 -0.181 0.000 1.068 30 M CA 1.731 56.846 55.300 -0.308 0.000 1.109 30 M CB -0.992 31.303 32.600 -0.507 0.000 1.342 30 M HN 0.243 nan 8.290 nan 0.000 0.405 31 Q N -0.145 119.554 119.800 -0.169 0.000 2.016 31 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 31 Q C 2.031 177.986 176.000 -0.074 0.000 0.978 31 Q CA 1.859 57.599 55.803 -0.104 0.000 0.833 31 Q CB -0.116 28.567 28.738 -0.090 0.000 0.895 31 Q HN 0.513 nan 8.270 nan 0.000 0.427 32 A N 0.180 122.956 122.820 -0.073 0.000 2.131 32 A HA -0.111 4.209 4.320 0.000 0.000 0.220 32 A C 2.017 179.575 177.584 -0.044 0.000 1.158 32 A CA 1.586 53.594 52.037 -0.049 0.000 0.665 32 A CB -0.611 18.362 19.000 -0.044 0.000 0.795 32 A HN 0.542 nan 8.150 nan 0.000 0.460 33 A N -0.965 121.821 122.820 -0.057 0.000 1.911 33 A HA 0.158 4.478 4.320 0.000 0.000 0.212 33 A C 1.870 179.431 177.584 -0.038 0.000 1.189 33 A CA 1.188 53.198 52.037 -0.045 0.000 0.639 33 A CB -0.291 18.676 19.000 -0.055 0.000 0.839 33 A HN 0.387 nan 8.150 nan 0.000 0.449 34 S N 0.076 115.749 115.700 -0.046 0.000 2.763 34 S HA 0.422 4.892 4.470 0.000 0.000 0.237 34 S C 1.290 175.873 174.600 -0.028 0.000 0.966 34 S CA 0.460 58.639 58.200 -0.035 0.000 1.017 34 S CB -0.701 62.475 63.200 -0.040 0.000 0.780 34 S HN 1.340 nan 8.310 nan 0.000 0.476 35 G N 2.073 110.858 108.800 -0.026 0.000 2.595 35 G HA2 -0.455 3.505 3.960 0.000 0.000 0.297 35 G HA3 -0.455 3.505 3.960 0.000 0.000 0.297 35 G C 0.402 175.290 174.900 -0.021 0.000 1.181 35 G CA 0.544 45.632 45.100 -0.019 0.000 0.963 35 G HN 0.482 nan 8.290 nan 0.000 0.541 36 Q N -0.743 119.047 119.800 -0.017 0.000 2.534 36 Q HA -0.301 4.039 4.340 0.000 0.000 0.448 36 Q C 1.465 177.457 176.000 -0.013 0.000 0.528 36 Q CA 1.813 57.606 55.803 -0.016 0.000 1.003 36 Q CB -1.227 27.497 28.738 -0.024 0.000 1.969 36 Q HN 1.418 nan 8.270 nan 0.000 1.037 37 L N 2.988 124.199 121.223 -0.019 0.000 2.822 37 L HA -0.191 4.149 4.340 0.000 0.000 0.288 37 L C 0.681 177.551 176.870 -0.001 0.000 1.182 37 L CA 1.047 55.878 54.840 -0.014 0.000 0.936 37 L CB 0.007 42.048 42.059 -0.030 0.000 1.269 37 L HN 0.448 nan 8.230 nan 0.000 0.476 38 Q N 3.989 123.798 119.800 0.015 0.000 2.158 38 Q HA 0.219 4.559 4.340 0.000 0.000 0.306 38 Q C -1.027 175.012 176.000 0.064 0.000 0.878 38 Q CA -0.522 55.298 55.803 0.027 0.000 1.136 38 Q CB 0.705 29.454 28.738 0.020 0.000 1.253 38 Q HN 0.601 nan 8.270 nan 0.000 0.441 39 Q N 1.325 121.169 119.800 0.074 0.000 2.788 39 Q HA 0.189 4.529 4.340 0.000 0.000 0.261 39 Q C 0.540 176.618 176.000 0.129 0.000 1.029 39 Q CA 0.007 55.904 55.803 0.158 0.000 0.848 39 Q CB 1.509 30.278 28.738 0.051 0.000 1.185 39 Q HN 0.440 nan 8.270 nan 0.000 0.482 40 S N 1.075 116.884 115.700 0.182 0.000 2.343 40 S HA -0.291 4.179 4.470 0.000 0.000 0.219 40 S C 1.748 176.421 174.600 0.121 0.000 1.033 40 S CA 1.838 60.105 58.200 0.112 0.000 1.014 40 S CB -0.976 62.277 63.200 0.088 0.000 0.915 40 S HN 0.847 nan 8.310 nan 0.000 0.435 41 H N 1.025 120.093 119.070 -0.004 0.000 2.472 41 H HA -0.071 4.485 4.556 0.000 0.000 0.296 41 H C 1.923 177.249 175.328 -0.002 0.000 1.120 41 H CA 1.155 57.201 56.048 -0.003 0.000 1.250 41 H CB -0.486 29.275 29.762 -0.002 0.000 1.366 41 H HN 0.279 nan 8.280 nan 0.000 0.524 42 L N 0.762 121.691 121.223 -0.490 0.000 1.970 42 L HA -0.151 4.189 4.340 0.000 0.000 0.212 42 L C 2.672 179.450 176.870 -0.154 0.000 1.071 42 L CA 1.558 56.165 54.840 -0.388 0.000 0.751 42 L CB -0.660 41.213 42.059 -0.311 0.000 0.889 42 L HN 0.362 nan 8.230 nan 0.000 0.432 43 L N -1.044 120.125 121.223 -0.089 0.000 2.079 43 L HA -0.248 4.092 4.340 0.000 0.000 0.210 43 L C 2.564 179.419 176.870 -0.026 0.000 1.081 43 L CA 1.032 55.846 54.840 -0.043 0.000 0.752 43 L CB -0.550 41.495 42.059 -0.024 0.000 0.896 43 L HN 0.237 nan 8.230 nan 0.000 0.433 44 K N 0.342 120.734 120.400 -0.014 0.000 2.032 44 K HA -0.152 4.168 4.320 0.000 0.000 0.209 44 K C 1.385 177.983 176.600 -0.005 0.000 1.048 44 K CA 1.388 57.679 56.287 0.007 0.000 0.927 44 K CB -0.120 32.404 32.500 0.040 0.000 0.712 44 K HN 0.322 nan 8.250 nan 0.000 0.441 45 Q N -0.967 118.818 119.800 -0.026 0.000 2.455 45 Q HA 0.126 4.466 4.340 0.000 0.000 0.184 45 Q C 1.171 177.154 176.000 -0.028 0.000 1.145 45 Q CA 0.397 56.183 55.803 -0.028 0.000 1.123 45 Q CB 0.177 28.884 28.738 -0.052 0.000 2.291 45 Q HN -0.024 nan 8.270 nan 0.000 0.584 46 V N -0.995 118.902 119.914 -0.028 0.000 0.620 46 V HA -0.527 3.593 4.120 0.000 0.000 0.092 46 V C 1.831 177.921 176.094 -0.007 0.000 1.598 46 V CA 2.662 64.951 62.300 -0.018 0.000 3.316 46 V CB -1.492 30.317 31.823 -0.023 0.000 0.589 46 V HN 0.734 nan 8.190 nan 0.000 0.601 47 R N -0.067 120.430 120.500 -0.005 0.000 2.096 47 R HA -0.233 4.107 4.340 0.000 0.000 0.240 47 R C 2.194 178.495 176.300 0.002 0.000 1.139 47 R CA 2.369 58.470 56.100 0.002 0.000 0.952 47 R CB -0.411 29.891 30.300 0.003 0.000 0.854 47 R HN 0.595 nan 8.270 nan 0.000 0.436 48 R N 0.772 121.272 120.500 0.001 0.000 2.091 48 R HA -0.147 4.193 4.340 0.000 0.000 0.238 48 R C 1.807 178.108 176.300 0.002 0.000 1.136 48 R CA 2.094 58.196 56.100 0.002 0.000 0.959 48 R CB -0.336 29.966 30.300 0.003 0.000 0.856 48 R HN 0.255 nan 8.270 nan 0.000 0.437 49 D N -0.696 119.704 120.400 -0.001 0.000 2.087 49 D HA -0.152 4.488 4.640 0.000 0.000 0.192 49 D C 1.846 178.147 176.300 0.001 0.000 0.993 49 D CA 1.574 55.574 54.000 -0.000 0.000 0.828 49 D CB -0.266 40.532 40.800 -0.003 0.000 0.968 49 D HN -0.034 nan 8.370 nan 0.000 0.448 50 V N 1.205 121.120 119.914 0.002 0.000 2.317 50 V HA -0.318 3.802 4.120 0.000 0.000 0.251 50 V C 2.386 178.482 176.094 0.004 0.000 1.065 50 V CA 1.951 64.254 62.300 0.004 0.000 1.049 50 V CB -1.066 30.761 31.823 0.006 0.000 0.651 50 V HN 0.245 nan 8.190 nan 0.000 0.450 51 A N -0.085 122.738 122.820 0.004 0.000 1.841 51 A HA -0.279 4.041 4.320 0.000 0.000 0.216 51 A C 2.384 179.969 177.584 0.003 0.000 1.199 51 A CA 2.293 54.332 52.037 0.004 0.000 0.621 51 A CB -0.684 18.319 19.000 0.004 0.000 0.835 51 A HN 0.464 nan 8.150 nan 0.000 0.445 52 R N -0.795 119.707 120.500 0.003 0.000 2.115 52 R HA -0.186 4.154 4.340 0.000 0.000 0.239 52 R C 2.127 178.429 176.300 0.002 0.000 1.133 52 R CA 2.128 58.230 56.100 0.003 0.000 0.935 52 R CB -0.877 29.425 30.300 0.003 0.000 0.853 52 R HN 0.418 nan 8.270 nan 0.000 0.433 53 V N 1.205 121.120 119.914 0.002 0.000 2.231 53 V HA -0.323 3.797 4.120 0.000 0.000 0.248 53 V C 2.136 178.231 176.094 0.002 0.000 1.054 53 V CA 2.072 64.373 62.300 0.002 0.000 1.015 53 V CB -0.526 31.298 31.823 0.002 0.000 0.638 53 V HN 0.374 nan 8.190 nan 0.000 0.444 54 K N -0.349 120.052 120.400 0.002 0.000 2.209 54 K HA -0.131 4.189 4.320 0.000 0.000 0.204 54 K C 2.199 178.800 176.600 0.002 0.000 1.048 54 K CA 1.650 57.938 56.287 0.002 0.000 0.940 54 K CB -0.369 32.133 32.500 0.002 0.000 0.729 54 K HN 0.511 nan 8.250 nan 0.000 0.451 55 T N 1.375 115.930 114.554 0.002 0.000 2.821 55 T HA -0.056 4.294 4.350 0.000 0.000 0.267 55 T C 1.030 175.731 174.700 0.002 0.000 1.046 55 T CA 0.602 62.704 62.100 0.002 0.000 1.139 55 T CB 0.082 68.951 68.868 0.002 0.000 0.871 55 T HN -0.056 nan 8.240 nan 0.000 0.454 56 L N 0.711 121.935 121.223 0.001 0.000 2.671 56 L HA 0.197 4.537 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 0.321 55.162 54.840 0.001 0.000 0.926 56 L CB -0.252 41.807 42.059 0.001 0.000 1.664 56 L HN 0.133 nan 8.230 nan 0.000 0.512 57 L N -1.819 119.404 121.223 0.000 0.000 3.370 57 L HA -0.441 3.899 4.340 0.000 0.000 0.308 57 L C 1.792 178.662 176.870 -0.000 0.000 4.222 57 L CA 2.025 56.865 54.840 -0.000 0.000 1.163 57 L CB -1.861 40.198 42.059 -0.000 0.000 3.373 57 L HN 0.653 nan 8.230 nan 0.000 0.809 58 N N 0.770 119.470 118.700 0.000 0.000 2.000 58 N HA -0.202 4.538 4.740 0.000 0.000 0.197 58 N C 1.415 176.925 175.510 0.000 0.000 1.076 58 N CA 2.188 55.238 53.050 0.000 0.000 0.869 58 N CB -0.293 38.194 38.487 0.000 0.000 1.068 58 N HN 0.681 nan 8.380 nan 0.000 0.426 59 E N 1.176 121.377 120.200 0.000 0.000 2.136 59 E HA -0.282 4.068 4.350 0.000 0.000 0.208 59 E C 1.539 178.140 176.600 0.000 0.000 1.035 59 E CA 1.332 57.733 56.400 0.001 0.000 0.838 59 E CB -0.493 29.207 29.700 0.001 0.000 0.748 59 E HN 0.245 nan 8.360 nan 0.000 0.459 60 K N 1.141 121.542 120.400 0.000 0.000 2.020 60 K HA -0.033 4.287 4.320 0.000 0.000 0.212 60 K C 0.591 177.191 176.600 -0.000 0.000 1.050 60 K CA 1.256 57.543 56.287 0.000 0.000 0.929 60 K CB -0.637 31.863 32.500 0.000 0.000 0.714 60 K HN 0.250 nan 8.250 nan 0.000 0.443 61 A N 0.585 123.405 122.820 -0.000 0.000 2.507 61 A HA 0.314 4.634 4.320 0.000 0.000 0.281 61 A C 0.474 178.058 177.584 -0.000 0.000 1.154 61 A CA 0.911 52.948 52.037 -0.000 0.000 0.828 61 A CB -0.619 18.380 19.000 -0.001 0.000 1.069 61 A HN 0.470 nan 8.150 nan 0.000 0.522 62 G N 0.779 109.579 108.800 -0.000 0.000 4.152 62 G HA2 0.614 4.574 3.960 0.000 0.000 0.232 62 G HA3 0.614 4.574 3.960 0.000 0.000 0.232 62 G C -0.379 174.521 174.900 -0.000 0.000 3.663 62 G CA 0.446 45.546 45.100 -0.000 0.000 0.661 62 G HN 1.693 nan 8.290 nan 0.000 0.251 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