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 3og0_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 0.006 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 0.601 121.004 120.400 0.005 0.000 1.806 2 K HA 0.733 5.053 4.320 0.000 0.000 0.311 2 K C 0.975 177.577 176.600 0.003 0.000 0.951 2 K CA 0.199 56.488 56.287 0.004 0.000 0.480 2 K CB -0.020 32.481 32.500 0.003 0.000 3.433 2 K HN -0.072 nan 8.250 nan 0.000 1.224 3 A N 1.049 123.871 122.820 0.003 0.000 2.169 3 A HA 0.065 4.385 4.320 0.000 0.000 0.210 3 A C 1.405 178.991 177.584 0.003 0.000 1.168 3 A CA 0.834 52.872 52.037 0.002 0.000 0.813 3 A CB -0.174 18.828 19.000 0.002 0.000 0.861 3 A HN 0.339 nan 8.150 nan 0.000 0.481 4 K N 1.213 121.615 120.400 0.003 0.000 2.281 4 K HA -0.080 4.240 4.320 0.000 0.000 0.203 4 K C 0.109 176.711 176.600 0.003 0.000 1.046 4 K CA 0.950 57.239 56.287 0.003 0.000 0.938 4 K CB 0.062 32.564 32.500 0.004 0.000 0.737 4 K HN 0.334 nan 8.250 nan 0.000 0.458 5 E N 0.922 121.125 120.200 0.004 0.000 2.360 5 E HA 0.212 4.562 4.350 0.000 0.000 0.253 5 E C -0.748 175.854 176.600 0.003 0.000 1.189 5 E CA 0.016 56.419 56.400 0.004 0.000 1.252 5 E CB -0.086 29.617 29.700 0.005 0.000 1.408 5 E HN 0.162 nan 8.360 nan 0.000 0.464 6 L N 0.538 121.763 121.223 0.003 0.000 2.614 6 L HA 0.351 4.691 4.340 0.000 0.000 0.264 6 L C 0.314 177.186 176.870 0.002 0.000 0.940 6 L CA -0.643 54.198 54.840 0.002 0.000 0.903 6 L CB 1.984 44.044 42.059 0.002 0.000 1.306 6 L HN 0.251 nan 8.230 nan 0.000 0.410 7 R N 2.607 123.109 120.500 0.002 0.000 3.322 7 R HA -0.116 4.224 4.340 0.000 0.000 0.266 7 R C -0.424 175.877 176.300 0.001 0.000 1.072 7 R CA 0.916 57.017 56.100 0.001 0.000 0.715 7 R CB -0.505 29.795 30.300 0.001 0.000 1.199 7 R HN 0.735 nan 8.270 nan 0.000 0.421 8 E N 1.364 121.565 120.200 0.001 0.000 3.588 8 E HA 0.157 4.507 4.350 0.000 0.000 0.213 8 E C -0.704 175.897 176.600 0.001 0.000 1.168 8 E CA -0.933 55.468 56.400 0.001 0.000 1.254 8 E CB 0.920 30.621 29.700 0.002 0.000 1.302 8 E HN 0.264 nan 8.360 nan 0.000 0.429 9 K N 0.449 120.849 120.400 0.001 0.000 6.357 9 K HA -0.207 4.113 4.320 0.000 0.000 0.664 9 K C 0.384 176.985 176.600 0.001 0.000 1.803 9 K CA 0.790 57.077 56.287 0.001 0.000 1.595 9 K CB -1.568 30.932 32.500 0.000 0.000 1.816 9 K HN 0.323 nan 8.250 nan 0.000 0.323 10 S N 2.599 118.300 115.700 0.001 0.000 2.402 10 S HA -0.124 4.346 4.470 0.000 0.000 0.233 10 S C 1.571 176.171 174.600 0.000 0.000 1.030 10 S CA 1.381 59.581 58.200 0.001 0.000 1.003 10 S CB -0.002 63.199 63.200 0.001 0.000 0.813 10 S HN 0.473 nan 8.310 nan 0.000 0.477 11 V N 1.607 121.521 119.914 -0.000 0.000 3.140 11 V HA -0.120 4.000 4.120 0.000 0.000 0.269 11 V C 2.129 178.223 176.094 -0.001 0.000 1.149 11 V CA 1.687 63.987 62.300 -0.001 0.000 1.162 11 V CB -0.841 30.981 31.823 -0.001 0.000 0.756 11 V HN 0.553 nan 8.190 nan 0.000 0.523 12 E N -0.523 119.677 120.200 -0.000 0.000 2.075 12 E HA -0.090 4.260 4.350 0.000 0.000 0.190 12 E C 2.152 178.752 176.600 0.001 0.000 0.969 12 E CA 0.454 56.854 56.400 0.000 0.000 0.815 12 E CB -0.113 29.587 29.700 0.001 0.000 0.776 12 E HN 0.500 nan 8.360 nan 0.000 0.457 13 E N 1.093 121.294 120.200 0.001 0.000 2.284 13 E HA -0.198 4.152 4.350 0.000 0.000 0.200 13 E C 2.164 178.765 176.600 0.001 0.000 1.008 13 E CA 0.838 57.239 56.400 0.002 0.000 0.829 13 E CB -0.148 29.553 29.700 0.002 0.000 0.744 13 E HN 0.361 nan 8.360 nan 0.000 0.491 14 L N 0.002 121.225 121.223 0.000 0.000 2.072 14 L HA -0.112 4.228 4.340 0.000 0.000 0.205 14 L C 1.562 178.430 176.870 -0.002 0.000 1.079 14 L CA 1.066 55.906 54.840 -0.001 0.000 0.752 14 L CB -0.449 41.608 42.059 -0.002 0.000 0.906 14 L HN 0.057 nan 8.230 nan 0.000 0.436 15 N N -1.049 117.649 118.700 -0.002 0.000 2.370 15 N HA -0.018 4.722 4.740 0.000 0.000 0.198 15 N C 1.088 176.598 175.510 -0.001 0.000 1.156 15 N CA 0.150 53.199 53.050 -0.003 0.000 0.839 15 N CB 0.309 38.793 38.487 -0.004 0.000 0.989 15 N HN 0.276 nan 8.380 nan 0.000 0.468 16 T N 0.556 115.111 114.554 0.001 0.000 2.898 16 T HA -0.008 4.342 4.350 0.000 0.000 0.241 16 T C 1.524 176.227 174.700 0.005 0.000 1.024 16 T CA 0.651 62.753 62.100 0.004 0.000 1.174 16 T CB -0.070 68.800 68.868 0.005 0.000 0.873 16 T HN 0.170 nan 8.240 nan 0.000 0.422 17 E N 1.229 121.432 120.200 0.005 0.000 2.338 17 E HA 0.010 4.360 4.350 0.000 0.000 0.197 17 E C 1.973 178.576 176.600 0.005 0.000 1.007 17 E CA 0.069 56.474 56.400 0.007 0.000 0.849 17 E CB -0.097 29.607 29.700 0.007 0.000 0.774 17 E HN 0.153 nan 8.360 nan 0.000 0.506 18 L N 0.501 121.724 121.223 -0.000 0.000 2.191 18 L HA -0.147 4.193 4.340 0.000 0.000 0.212 18 L C 1.313 178.179 176.870 -0.006 0.000 1.103 18 L CA 1.572 56.408 54.840 -0.007 0.000 0.769 18 L CB -0.091 41.962 42.059 -0.011 0.000 0.908 18 L HN 0.189 nan 8.230 nan 0.000 0.438 19 L N -0.915 120.309 121.223 0.001 0.000 2.693 19 L HA 0.139 4.479 4.340 0.000 0.000 0.235 19 L C 1.690 178.569 176.870 0.016 0.000 1.127 19 L CA 0.142 54.985 54.840 0.006 0.000 0.914 19 L CB -0.336 41.727 42.059 0.005 0.000 1.193 19 L HN 0.132 nan 8.230 nan 0.000 0.502 20 N N -0.069 118.641 118.700 0.017 0.000 2.176 20 N HA 0.028 4.768 4.740 0.000 0.000 0.187 20 N C 1.506 177.037 175.510 0.035 0.000 1.043 20 N CA 1.136 54.200 53.050 0.023 0.000 0.851 20 N CB -0.207 38.292 38.487 0.020 0.000 1.018 20 N HN 0.150 nan 8.380 nan 0.000 0.436 21 L N 0.714 121.959 121.223 0.037 0.000 2.610 21 L HA 0.085 4.425 4.340 0.000 0.000 0.232 21 L C 0.738 177.656 176.870 0.080 0.000 1.149 21 L CA -0.273 54.603 54.840 0.060 0.000 0.872 21 L CB -0.174 41.917 42.059 0.053 0.000 0.992 21 L HN 0.160 nan 8.230 nan 0.000 0.447 22 L N -0.266 120.986 121.223 0.049 0.000 2.347 22 L HA -0.070 4.270 4.340 0.000 0.000 0.172 22 L C 2.107 179.039 176.870 0.105 0.000 1.009 22 L CA 0.761 55.620 54.840 0.032 0.000 0.974 22 L CB -0.021 42.043 42.059 0.009 0.000 1.427 22 L HN 0.103 nan 8.230 nan 0.000 0.507 23 R N 0.164 120.715 120.500 0.086 0.000 2.139 23 R HA -0.168 4.172 4.340 0.000 0.000 0.243 23 R C 1.650 178.030 176.300 0.133 0.000 1.145 23 R CA 1.662 57.860 56.100 0.163 0.000 0.976 23 R CB -0.997 29.363 30.300 0.099 0.000 0.866 23 R HN 0.644 nan 8.270 nan 0.000 0.449 24 E N 0.393 120.641 120.200 0.081 0.000 2.478 24 E HA -0.157 4.193 4.350 0.000 0.000 0.198 24 E C 1.703 178.332 176.600 0.049 0.000 1.046 24 E CA 0.573 57.004 56.400 0.052 0.000 0.870 24 E CB 0.127 29.849 29.700 0.035 0.000 0.818 24 E HN 0.454 nan 8.360 nan 0.000 0.527 25 Q N -1.092 118.756 119.800 0.080 0.000 2.279 25 Q HA 0.020 4.360 4.340 0.000 0.000 0.261 25 Q C 1.471 177.522 176.000 0.084 0.000 0.796 25 Q CA -0.192 55.649 55.803 0.063 0.000 0.971 25 Q CB 0.127 28.901 28.738 0.058 0.000 1.179 25 Q HN 0.197 nan 8.270 nan 0.000 0.505 26 F N 1.394 121.340 119.950 -0.006 0.000 2.149 26 F HA 0.134 4.661 4.527 -0.000 0.000 0.294 26 F C 1.306 177.102 175.800 -0.007 0.000 1.095 26 F CA 1.800 59.796 58.000 -0.006 0.000 1.276 26 F CB 0.013 39.010 39.000 -0.004 0.000 1.023 26 F HN 0.071 nan 8.300 nan 0.000 0.480 27 N N 0.588 119.376 118.700 0.147 0.000 2.409 27 N HA -0.090 4.650 4.740 0.000 0.000 0.179 27 N C 1.994 177.471 175.510 -0.056 0.000 1.032 27 N CA 0.547 53.604 53.050 0.012 0.000 0.898 27 N CB -0.061 38.508 38.487 0.137 0.000 0.971 27 N HN 0.275 nan 8.380 nan 0.000 0.441 28 L N 1.458 122.666 121.223 -0.026 0.000 2.093 28 L HA -0.042 4.298 4.340 0.000 0.000 0.208 28 L C 1.093 177.913 176.870 -0.083 0.000 1.085 28 L CA 1.729 56.544 54.840 -0.043 0.000 0.755 28 L CB -0.352 41.694 42.059 -0.020 0.000 0.904 28 L HN 0.106 nan 8.230 nan 0.000 0.435 29 R N -0.745 119.680 120.500 -0.125 0.000 2.325 29 R HA 0.057 4.397 4.340 0.000 0.000 0.214 29 R C 1.361 177.523 176.300 -0.230 0.000 0.961 29 R CA 0.023 56.026 56.100 -0.161 0.000 1.086 29 R CB 0.055 30.257 30.300 -0.165 0.000 1.037 29 R HN 0.296 nan 8.270 nan 0.000 0.493 30 M N 0.018 119.486 119.600 -0.219 0.000 2.405 30 M HA 0.101 4.581 4.480 0.000 0.000 0.292 30 M C 0.251 176.484 176.300 -0.112 0.000 1.111 30 M CA 0.814 55.992 55.300 -0.203 0.000 0.979 30 M CB 0.685 33.146 32.600 -0.232 0.000 1.426 30 M HN 0.126 nan 8.290 nan 0.000 0.509 31 Q N -1.142 118.602 119.800 -0.092 0.000 2.280 31 Q HA 0.312 4.652 4.340 0.000 0.000 0.244 31 Q C 1.456 177.421 176.000 -0.058 0.000 0.847 31 Q CA 0.339 56.104 55.803 -0.063 0.000 0.945 31 Q CB 0.525 29.230 28.738 -0.054 0.000 1.115 31 Q HN 0.484 nan 8.270 nan 0.000 0.513 32 A N 0.625 123.405 122.820 -0.066 0.000 2.277 32 A HA 0.175 4.495 4.320 0.000 0.000 0.208 32 A C 1.516 179.072 177.584 -0.048 0.000 1.202 32 A CA 1.365 53.370 52.037 -0.054 0.000 0.762 32 A CB -0.228 18.738 19.000 -0.057 0.000 0.770 32 A HN 0.356 nan 8.150 nan 0.000 0.487 33 A N -2.271 120.519 122.820 -0.050 0.000 1.780 33 A HA 0.280 4.600 4.320 0.000 0.000 0.208 33 A C 1.764 179.327 177.584 -0.035 0.000 1.761 33 A CA 0.822 52.834 52.037 -0.041 0.000 1.183 33 A CB -0.449 18.524 19.000 -0.045 0.000 1.162 33 A HN 0.283 nan 8.150 nan 0.000 0.472 34 S N 0.617 116.294 115.700 -0.038 0.000 2.595 34 S HA 0.284 4.754 4.470 0.000 0.000 0.235 34 S C 1.233 175.817 174.600 -0.026 0.000 0.974 34 S CA 0.790 58.972 58.200 -0.030 0.000 0.942 34 S CB -0.652 62.529 63.200 -0.031 0.000 0.766 34 S HN 1.807 nan 8.310 nan 0.000 0.536 35 G N 1.850 110.633 108.800 -0.028 0.000 2.370 35 G HA2 -0.240 3.720 3.960 0.000 0.000 0.293 35 G HA3 -0.240 3.720 3.960 0.000 0.000 0.293 35 G C -0.414 174.472 174.900 -0.024 0.000 0.992 35 G CA -0.008 45.078 45.100 -0.024 0.000 1.247 35 G HN 0.530 nan 8.290 nan 0.000 0.505 36 Q N -0.906 118.877 119.800 -0.029 0.000 2.423 36 Q HA 0.740 5.080 4.340 0.000 0.000 0.278 36 Q C 0.463 176.442 176.000 -0.034 0.000 1.097 36 Q CA -1.219 54.567 55.803 -0.027 0.000 0.809 36 Q CB 2.262 30.985 28.738 -0.025 0.000 1.391 36 Q HN 0.609 nan 8.270 nan 0.000 0.428 37 L N 1.810 123.014 121.223 -0.032 0.000 2.826 37 L HA -0.284 4.056 4.340 0.000 0.000 0.520 37 L C 0.349 177.188 176.870 -0.051 0.000 1.002 37 L CA 0.390 55.205 54.840 -0.043 0.000 1.275 37 L CB -0.264 41.762 42.059 -0.055 0.000 1.319 37 L HN 0.902 nan 8.230 nan 0.000 0.648 38 Q N 1.470 121.244 119.800 -0.043 0.000 2.319 38 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 38 Q C 0.070 176.037 176.000 -0.054 0.000 0.896 38 Q CA 0.012 55.794 55.803 -0.036 0.000 0.942 38 Q CB 0.340 29.070 28.738 -0.013 0.000 1.083 38 Q HN 0.516 nan 8.270 nan 0.000 0.510 39 Q N 0.607 120.337 119.800 -0.116 0.000 2.489 39 Q HA 0.077 4.417 4.340 0.000 0.000 0.231 39 Q C 0.691 176.488 176.000 -0.338 0.000 1.273 39 Q CA 0.037 55.673 55.803 -0.279 0.000 0.898 39 Q CB 0.432 28.882 28.738 -0.481 0.000 1.545 39 Q HN 0.112 nan 8.270 nan 0.000 0.538 40 S N 0.987 116.606 115.700 -0.134 0.000 2.387 40 S HA -0.250 4.220 4.470 0.000 0.000 0.230 40 S C 1.286 175.841 174.600 -0.076 0.000 1.035 40 S CA 1.826 59.984 58.200 -0.070 0.000 1.014 40 S CB -0.409 62.796 63.200 0.008 0.000 0.836 40 S HN 0.928 nan 8.310 nan 0.000 0.466 41 H N 0.510 119.578 119.070 -0.002 0.000 2.568 41 H HA 0.209 4.765 4.556 0.000 0.000 0.281 41 H C 1.713 177.041 175.328 -0.000 0.000 1.028 41 H CA 0.548 56.595 56.048 -0.001 0.000 1.199 41 H CB -0.415 29.347 29.762 -0.000 0.000 1.352 41 H HN 0.298 nan 8.280 nan 0.000 0.605 42 L N -0.074 120.970 121.223 -0.298 0.000 2.017 42 L HA -0.172 4.168 4.340 0.000 0.000 0.208 42 L C 1.708 178.542 176.870 -0.060 0.000 1.073 42 L CA 0.809 55.537 54.840 -0.186 0.000 0.745 42 L CB -0.172 41.764 42.059 -0.205 0.000 0.894 42 L HN 0.326 nan 8.230 nan 0.000 0.432 43 L N 0.062 121.255 121.223 -0.050 0.000 1.990 43 L HA -0.296 4.044 4.340 0.000 0.000 0.213 43 L C 2.592 179.464 176.870 0.003 0.000 1.072 43 L CA 1.804 56.632 54.840 -0.020 0.000 0.755 43 L CB -1.554 40.494 42.059 -0.020 0.000 0.889 43 L HN 0.262 nan 8.230 nan 0.000 0.432 44 K N -0.167 120.244 120.400 0.019 0.000 2.034 44 K HA -0.194 4.126 4.320 0.000 0.000 0.214 44 K C 1.182 177.807 176.600 0.042 0.000 1.051 44 K CA 1.045 57.354 56.287 0.037 0.000 0.931 44 K CB -0.251 32.287 32.500 0.063 0.000 0.715 44 K HN 0.212 nan 8.250 nan 0.000 0.446 45 Q N -1.298 118.537 119.800 0.059 0.000 2.584 45 Q HA 0.110 4.450 4.340 0.000 0.000 0.218 45 Q C 0.622 176.641 176.000 0.032 0.000 1.079 45 Q CA 1.162 57.000 55.803 0.058 0.000 1.008 45 Q CB 0.599 29.392 28.738 0.092 0.000 1.267 45 Q HN 0.119 nan 8.270 nan 0.000 0.586 46 V N -1.727 118.206 119.914 0.031 0.000 2.070 46 V HA -0.396 3.724 4.120 0.000 0.000 0.100 46 V C 1.118 177.226 176.094 0.023 0.000 0.533 46 V CA 2.245 64.561 62.300 0.025 0.000 1.406 46 V CB -1.538 30.298 31.823 0.021 0.000 1.610 46 V HN 0.798 nan 8.190 nan 0.000 0.921 47 R N -0.248 120.266 120.500 0.023 0.000 1.963 47 R HA 0.289 4.629 4.340 0.000 0.000 0.144 47 R C 2.138 178.449 176.300 0.019 0.000 2.032 47 R CA 0.281 56.393 56.100 0.020 0.000 1.626 47 R CB 0.060 30.371 30.300 0.018 0.000 1.334 47 R HN 0.339 nan 8.270 nan 0.000 0.480 48 R N 1.097 121.609 120.500 0.019 0.000 2.190 48 R HA -0.210 4.130 4.340 0.000 0.000 0.255 48 R C 1.741 178.050 176.300 0.014 0.000 1.143 48 R CA 2.487 58.597 56.100 0.016 0.000 0.965 48 R CB -0.404 29.906 30.300 0.016 0.000 0.889 48 R HN 0.426 nan 8.270 nan 0.000 0.448 49 D N -0.513 119.897 120.400 0.016 0.000 2.178 49 D HA -0.100 4.540 4.640 0.000 0.000 0.201 49 D C 1.756 178.064 176.300 0.013 0.000 0.980 49 D CA 1.099 55.107 54.000 0.014 0.000 0.842 49 D CB -0.032 40.777 40.800 0.016 0.000 0.948 49 D HN 0.101 nan 8.370 nan 0.000 0.472 50 V N 1.265 121.188 119.914 0.015 0.000 2.759 50 V HA -0.143 3.977 4.120 0.000 0.000 0.256 50 V C 2.403 178.504 176.094 0.011 0.000 1.080 50 V CA 1.338 63.646 62.300 0.013 0.000 1.101 50 V CB -0.717 31.116 31.823 0.016 0.000 0.698 50 V HN 0.147 nan 8.190 nan 0.000 0.477 51 A N 0.154 122.980 122.820 0.011 0.000 2.168 51 A HA -0.096 4.224 4.320 0.000 0.000 0.215 51 A C 2.378 179.966 177.584 0.008 0.000 1.152 51 A CA 1.136 53.179 52.037 0.009 0.000 0.716 51 A CB -0.301 18.705 19.000 0.009 0.000 0.794 51 A HN 0.565 nan 8.150 nan 0.000 0.465 52 R N -1.150 119.355 120.500 0.008 0.000 2.146 52 R HA 0.065 4.405 4.340 0.000 0.000 0.206 52 R C 1.601 177.905 176.300 0.007 0.000 1.049 52 R CA 0.946 57.050 56.100 0.007 0.000 1.029 52 R CB -0.231 30.074 30.300 0.007 0.000 0.949 52 R HN 0.312 nan 8.270 nan 0.000 0.471 53 V N 1.663 121.581 119.914 0.008 0.000 3.026 53 V HA -0.196 3.924 4.120 0.000 0.000 0.265 53 V C 1.784 177.882 176.094 0.006 0.000 1.121 53 V CA 1.654 63.959 62.300 0.007 0.000 1.142 53 V CB -0.533 31.295 31.823 0.008 0.000 0.730 53 V HN 0.264 nan 8.190 nan 0.000 0.503 54 K N -0.645 119.759 120.400 0.006 0.000 2.216 54 K HA 0.048 4.368 4.320 0.000 0.000 0.207 54 K C 2.324 178.927 176.600 0.005 0.000 1.041 54 K CA 0.985 57.275 56.287 0.006 0.000 0.966 54 K CB -0.307 32.197 32.500 0.006 0.000 0.955 54 K HN 0.296 nan 8.250 nan 0.000 0.468 55 T N 2.873 117.430 114.554 0.005 0.000 2.570 55 T HA -0.152 4.198 4.350 0.000 0.000 0.266 55 T C 1.604 176.306 174.700 0.004 0.000 1.071 55 T CA 1.279 63.382 62.100 0.005 0.000 1.172 55 T CB -0.212 68.659 68.868 0.005 0.000 0.864 55 T HN 0.026 nan 8.240 nan 0.000 0.421 56 L N 1.029 122.255 121.223 0.004 0.000 2.456 56 L HA 0.062 4.402 4.340 0.000 0.000 0.224 56 L C 2.078 178.950 176.870 0.003 0.000 1.148 56 L CA 0.940 55.782 54.840 0.004 0.000 0.825 56 L CB -1.220 40.842 42.059 0.004 0.000 0.937 56 L HN 0.313 nan 8.230 nan 0.000 0.450 57 L N -0.486 120.739 121.223 0.003 0.000 2.529 57 L HA 0.004 4.344 4.340 0.000 0.000 0.223 57 L C 1.641 178.512 176.870 0.003 0.000 1.113 57 L CA 0.723 55.565 54.840 0.003 0.000 0.861 57 L CB -0.310 41.751 42.059 0.003 0.000 1.012 57 L HN 0.233 nan 8.230 nan 0.000 0.461 58 N N 0.705 119.407 118.700 0.003 0.000 2.290 58 N HA -0.145 4.595 4.740 0.000 0.000 0.179 58 N C 1.553 177.064 175.510 0.002 0.000 1.016 58 N CA 1.087 54.139 53.050 0.003 0.000 0.871 58 N CB 0.079 38.568 38.487 0.003 0.000 0.987 58 N HN 0.503 nan 8.380 nan 0.000 0.431 59 E N 0.654 120.855 120.200 0.002 0.000 2.463 59 E HA -0.166 4.184 4.350 0.000 0.000 0.201 59 E C 0.989 177.590 176.600 0.002 0.000 1.045 59 E CA 0.753 57.154 56.400 0.002 0.000 0.872 59 E CB -0.207 29.494 29.700 0.002 0.000 0.797 59 E HN 0.167 nan 8.360 nan 0.000 0.538 60 K N 1.508 121.909 120.400 0.002 0.000 2.836 60 K HA 0.141 4.461 4.320 0.000 0.000 0.236 60 K C -0.549 176.052 176.600 0.001 0.000 1.015 60 K CA 0.049 56.337 56.287 0.001 0.000 1.194 60 K CB -0.114 32.387 32.500 0.002 0.000 1.002 60 K HN 0.177 nan 8.250 nan 0.000 0.479 61 A N 0.284 123.105 122.820 0.001 0.000 2.310 61 A HA 0.481 4.801 4.320 0.000 0.000 0.300 61 A C 1.094 178.678 177.584 0.001 0.000 1.269 61 A CA 0.238 52.276 52.037 0.001 0.000 0.909 61 A CB 0.101 19.102 19.000 0.001 0.000 1.144 61 A HN 0.593 nan 8.150 nan 0.000 0.540 62 G N 1.414 110.215 108.800 0.001 0.000 2.396 62 G HA2 0.108 4.068 3.960 0.000 0.000 0.242 62 G HA3 0.108 4.068 3.960 0.000 0.000 0.242 62 G C 0.587 175.487 174.900 0.001 0.000 1.069 62 G CA 0.803 45.904 45.100 0.001 0.000 0.633 62 G HN 2.333 nan 8.290 nan 0.000 0.517 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