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 3ofd_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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 0.692 121.096 120.400 0.007 0.000 1.801 2 K HA 0.768 5.088 4.320 0.000 0.000 0.309 2 K C 1.029 177.632 176.600 0.005 0.000 0.932 2 K CA 0.199 56.489 56.287 0.005 0.000 0.487 2 K CB 0.076 32.579 32.500 0.005 0.000 3.409 2 K HN -0.068 nan 8.250 nan 0.000 1.215 3 A N 1.047 123.869 122.820 0.004 0.000 2.147 3 A HA 0.039 4.359 4.320 0.000 0.000 0.211 3 A C 1.431 179.017 177.584 0.004 0.000 1.160 3 A CA 0.949 52.988 52.037 0.003 0.000 0.781 3 A CB -0.219 18.783 19.000 0.003 0.000 0.842 3 A HN 0.355 nan 8.150 nan 0.000 0.475 4 K N 1.123 121.525 120.400 0.004 0.000 2.281 4 K HA -0.072 4.248 4.320 0.000 0.000 0.203 4 K C 0.182 176.784 176.600 0.004 0.000 1.046 4 K CA 0.922 57.212 56.287 0.004 0.000 0.938 4 K CB 0.078 32.581 32.500 0.005 0.000 0.737 4 K HN 0.326 nan 8.250 nan 0.000 0.458 5 E N 0.927 121.130 120.200 0.004 0.000 2.341 5 E HA 0.197 4.547 4.350 0.000 0.000 0.279 5 E C -0.728 175.874 176.600 0.004 0.000 1.395 5 E CA 0.037 56.440 56.400 0.004 0.000 1.648 5 E CB -0.124 29.579 29.700 0.005 0.000 1.524 5 E HN 0.179 nan 8.360 nan 0.000 0.462 6 L N 0.284 121.508 121.223 0.003 0.000 2.562 6 L HA 0.377 4.717 4.340 0.000 0.000 0.266 6 L C 0.397 177.268 176.870 0.002 0.000 0.949 6 L CA -0.733 54.109 54.840 0.003 0.000 0.879 6 L CB 2.120 44.181 42.059 0.003 0.000 1.278 6 L HN 0.198 nan 8.230 nan 0.000 0.404 7 R N 2.564 123.066 120.500 0.002 0.000 3.332 7 R HA -0.123 4.217 4.340 0.000 0.000 0.263 7 R C -0.396 175.905 176.300 0.002 0.000 1.053 7 R CA 0.902 57.003 56.100 0.002 0.000 0.705 7 R CB -0.535 29.766 30.300 0.001 0.000 1.166 7 R HN 0.735 nan 8.270 nan 0.000 0.427 8 E N 1.332 121.533 120.200 0.002 0.000 3.406 8 E HA 0.157 4.507 4.350 0.000 0.000 0.210 8 E C -0.693 175.908 176.600 0.001 0.000 1.167 8 E CA -0.936 55.465 56.400 0.001 0.000 1.132 8 E CB 0.909 30.610 29.700 0.002 0.000 1.309 8 E HN 0.263 nan 8.360 nan 0.000 0.424 9 K N 0.397 120.798 120.400 0.001 0.000 6.244 9 K HA -0.210 4.110 4.320 0.000 0.000 0.672 9 K C 0.349 176.949 176.600 0.000 0.000 1.917 9 K CA 0.796 57.083 56.287 0.000 0.000 1.561 9 K CB -1.481 31.019 32.500 0.000 0.000 1.816 9 K HN 0.317 nan 8.250 nan 0.000 0.310 10 S N 2.630 118.330 115.700 0.000 0.000 2.400 10 S HA -0.110 4.360 4.470 0.000 0.000 0.232 10 S C 1.550 176.150 174.600 0.000 0.000 1.025 10 S CA 1.299 59.500 58.200 0.000 0.000 0.993 10 S CB 0.010 63.211 63.200 0.000 0.000 0.808 10 S HN 0.468 nan 8.310 nan 0.000 0.478 11 V N 1.578 121.492 119.914 -0.000 0.000 3.026 11 V HA -0.115 4.005 4.120 0.000 0.000 0.265 11 V C 2.120 178.214 176.094 -0.001 0.000 1.121 11 V CA 1.643 63.942 62.300 -0.001 0.000 1.142 11 V CB -0.821 31.001 31.823 -0.001 0.000 0.730 11 V HN 0.545 nan 8.190 nan 0.000 0.503 12 E N -0.429 119.771 120.200 -0.000 0.000 2.075 12 E HA -0.091 4.259 4.350 0.000 0.000 0.190 12 E C 2.154 178.754 176.600 0.000 0.000 0.969 12 E CA 0.494 56.894 56.400 -0.000 0.000 0.815 12 E CB -0.109 29.592 29.700 0.000 0.000 0.776 12 E HN 0.518 nan 8.360 nan 0.000 0.457 13 E N 1.040 121.240 120.200 0.001 0.000 2.273 13 E HA -0.190 4.160 4.350 0.000 0.000 0.198 13 E C 2.157 178.757 176.600 0.001 0.000 1.002 13 E CA 0.802 57.203 56.400 0.001 0.000 0.828 13 E CB -0.109 29.592 29.700 0.002 0.000 0.747 13 E HN 0.363 nan 8.360 nan 0.000 0.491 14 L N 0.003 121.225 121.223 -0.000 0.000 2.072 14 L HA -0.106 4.234 4.340 0.000 0.000 0.205 14 L C 1.567 178.436 176.870 -0.003 0.000 1.079 14 L CA 1.040 55.879 54.840 -0.001 0.000 0.752 14 L CB -0.444 41.613 42.059 -0.002 0.000 0.906 14 L HN 0.043 nan 8.230 nan 0.000 0.436 15 N N -1.022 117.676 118.700 -0.003 0.000 2.434 15 N HA -0.023 4.717 4.740 0.000 0.000 0.196 15 N C 1.084 176.593 175.510 -0.002 0.000 1.183 15 N CA 0.199 53.247 53.050 -0.004 0.000 0.849 15 N CB 0.290 38.774 38.487 -0.004 0.000 0.992 15 N HN 0.281 nan 8.380 nan 0.000 0.460 16 T N 0.380 114.934 114.554 0.000 0.000 2.904 16 T HA -0.007 4.343 4.350 0.000 0.000 0.243 16 T C 1.534 176.236 174.700 0.004 0.000 1.024 16 T CA 0.591 62.693 62.100 0.002 0.000 1.158 16 T CB -0.081 68.789 68.868 0.004 0.000 0.867 16 T HN 0.151 nan 8.240 nan 0.000 0.429 17 E N 1.157 121.359 120.200 0.004 0.000 2.338 17 E HA -0.011 4.339 4.350 0.000 0.000 0.197 17 E C 2.006 178.608 176.600 0.004 0.000 1.007 17 E CA 0.114 56.517 56.400 0.006 0.000 0.849 17 E CB -0.114 29.590 29.700 0.006 0.000 0.774 17 E HN 0.155 nan 8.360 nan 0.000 0.506 18 L N 0.438 121.660 121.223 -0.001 0.000 2.127 18 L HA -0.167 4.173 4.340 0.000 0.000 0.211 18 L C 1.329 178.195 176.870 -0.006 0.000 1.089 18 L CA 1.611 56.447 54.840 -0.007 0.000 0.757 18 L CB -0.117 41.936 42.059 -0.011 0.000 0.899 18 L HN 0.202 nan 8.230 nan 0.000 0.434 19 L N -0.745 120.478 121.223 0.000 0.000 2.667 19 L HA 0.127 4.467 4.340 0.000 0.000 0.232 19 L C 1.620 178.498 176.870 0.013 0.000 1.138 19 L CA 0.138 54.981 54.840 0.005 0.000 0.921 19 L CB -0.296 41.766 42.059 0.004 0.000 1.180 19 L HN 0.147 nan 8.230 nan 0.000 0.487 20 N N -0.297 118.412 118.700 0.015 0.000 2.240 20 N HA 0.060 4.800 4.740 0.000 0.000 0.187 20 N C 1.483 177.012 175.510 0.031 0.000 1.042 20 N CA 1.038 54.100 53.050 0.020 0.000 0.861 20 N CB -0.137 38.360 38.487 0.017 0.000 1.026 20 N HN 0.152 nan 8.380 nan 0.000 0.441 21 L N 0.666 121.909 121.223 0.034 0.000 2.599 21 L HA 0.107 4.447 4.340 0.000 0.000 0.230 21 L C 0.718 177.634 176.870 0.076 0.000 1.141 21 L CA -0.245 54.629 54.840 0.057 0.000 0.877 21 L CB -0.119 41.969 42.059 0.049 0.000 1.009 21 L HN 0.149 nan 8.230 nan 0.000 0.447 22 L N -0.251 120.999 121.223 0.046 0.000 2.356 22 L HA -0.057 4.283 4.340 0.000 0.000 0.165 22 L C 2.108 179.042 176.870 0.105 0.000 0.926 22 L CA 0.795 55.653 54.840 0.030 0.000 1.088 22 L CB -0.038 42.025 42.059 0.007 0.000 1.518 22 L HN 0.105 nan 8.230 nan 0.000 0.470 23 R N 0.131 120.685 120.500 0.089 0.000 2.159 23 R HA -0.139 4.201 4.340 0.000 0.000 0.237 23 R C 1.622 177.998 176.300 0.127 0.000 1.131 23 R CA 1.433 57.633 56.100 0.166 0.000 0.982 23 R CB -0.897 29.466 30.300 0.105 0.000 0.868 23 R HN 0.638 nan 8.270 nan 0.000 0.453 24 E N 0.475 120.720 120.200 0.076 0.000 2.478 24 E HA -0.156 4.194 4.350 0.000 0.000 0.198 24 E C 1.699 178.323 176.600 0.040 0.000 1.046 24 E CA 0.584 57.011 56.400 0.045 0.000 0.870 24 E CB 0.145 29.862 29.700 0.028 0.000 0.818 24 E HN 0.444 nan 8.360 nan 0.000 0.527 25 Q N -1.068 118.775 119.800 0.071 0.000 2.384 25 Q HA 0.017 4.357 4.340 0.000 0.000 0.264 25 Q C 1.533 177.578 176.000 0.076 0.000 0.825 25 Q CA -0.197 55.639 55.803 0.055 0.000 0.984 25 Q CB 0.067 28.836 28.738 0.052 0.000 1.183 25 Q HN 0.192 nan 8.270 nan 0.000 0.537 26 F N 1.625 121.569 119.950 -0.010 0.000 2.098 26 F HA 0.044 4.571 4.527 -0.000 0.000 0.294 26 F C 1.357 177.151 175.800 -0.009 0.000 1.107 26 F CA 2.072 60.067 58.000 -0.008 0.000 1.234 26 F CB -0.106 38.890 39.000 -0.007 0.000 1.002 26 F HN 0.083 nan 8.300 nan 0.000 0.472 27 N N 0.634 119.418 118.700 0.139 0.000 2.331 27 N HA -0.111 4.629 4.740 0.000 0.000 0.180 27 N C 2.019 177.488 175.510 -0.067 0.000 1.019 27 N CA 0.635 53.684 53.050 -0.002 0.000 0.881 27 N CB -0.113 38.461 38.487 0.144 0.000 0.972 27 N HN 0.303 nan 8.380 nan 0.000 0.435 28 L N 1.354 122.557 121.223 -0.034 0.000 2.083 28 L HA -0.050 4.290 4.340 0.000 0.000 0.209 28 L C 1.120 177.935 176.870 -0.091 0.000 1.083 28 L CA 1.729 56.539 54.840 -0.050 0.000 0.752 28 L CB -0.335 41.707 42.059 -0.029 0.000 0.899 28 L HN 0.115 nan 8.230 nan 0.000 0.433 29 R N -0.724 119.695 120.500 -0.136 0.000 2.325 29 R HA 0.061 4.401 4.340 0.000 0.000 0.214 29 R C 1.361 177.516 176.300 -0.242 0.000 0.961 29 R CA 0.025 56.022 56.100 -0.171 0.000 1.086 29 R CB 0.060 30.256 30.300 -0.172 0.000 1.037 29 R HN 0.301 nan 8.270 nan 0.000 0.493 30 M N 0.067 119.526 119.600 -0.235 0.000 2.405 30 M HA 0.099 4.579 4.480 0.000 0.000 0.292 30 M C 0.192 176.423 176.300 -0.116 0.000 1.111 30 M CA 0.781 55.953 55.300 -0.212 0.000 0.979 30 M CB 0.694 33.148 32.600 -0.245 0.000 1.426 30 M HN 0.126 nan 8.290 nan 0.000 0.509 31 Q N -1.120 118.622 119.800 -0.096 0.000 2.245 31 Q HA 0.311 4.651 4.340 0.000 0.000 0.236 31 Q C 1.348 177.313 176.000 -0.058 0.000 0.842 31 Q CA 0.218 55.982 55.803 -0.064 0.000 0.945 31 Q CB 0.604 29.310 28.738 -0.054 0.000 1.122 31 Q HN 0.479 nan 8.270 nan 0.000 0.506 32 A N 0.510 123.290 122.820 -0.067 0.000 2.263 32 A HA 0.268 4.588 4.320 0.000 0.000 0.205 32 A C 1.410 178.966 177.584 -0.047 0.000 1.226 32 A CA 1.221 53.226 52.037 -0.054 0.000 0.810 32 A CB -0.217 18.748 19.000 -0.057 0.000 0.784 32 A HN 0.345 nan 8.150 nan 0.000 0.486 33 A N -2.454 120.337 122.820 -0.048 0.000 1.704 33 A HA 0.259 4.579 4.320 0.000 0.000 0.205 33 A C 1.658 179.222 177.584 -0.033 0.000 1.837 33 A CA 0.788 52.802 52.037 -0.039 0.000 1.364 33 A CB -0.496 18.478 19.000 -0.044 0.000 1.377 33 A HN 0.267 nan 8.150 nan 0.000 0.390 34 S N 0.701 116.378 115.700 -0.037 0.000 2.595 34 S HA 0.310 4.780 4.470 0.000 0.000 0.235 34 S C 1.232 175.818 174.600 -0.024 0.000 0.974 34 S CA 0.792 58.974 58.200 -0.029 0.000 0.942 34 S CB -0.578 62.604 63.200 -0.031 0.000 0.766 34 S HN 1.850 nan 8.310 nan 0.000 0.536 35 G N 1.968 110.753 108.800 -0.026 0.000 2.363 35 G HA2 -0.239 3.721 3.960 0.000 0.000 0.286 35 G HA3 -0.239 3.721 3.960 0.000 0.000 0.286 35 G C -0.438 174.450 174.900 -0.020 0.000 0.975 35 G CA -0.015 45.072 45.100 -0.021 0.000 1.309 35 G HN 0.529 nan 8.290 nan 0.000 0.491 36 Q N -0.794 118.991 119.800 -0.025 0.000 2.397 36 Q HA 0.721 5.061 4.340 0.000 0.000 0.275 36 Q C 0.384 176.366 176.000 -0.029 0.000 1.090 36 Q CA -1.179 54.610 55.803 -0.024 0.000 0.809 36 Q CB 2.377 31.101 28.738 -0.023 0.000 1.362 36 Q HN 0.638 nan 8.270 nan 0.000 0.431 37 L N 1.868 123.077 121.223 -0.025 0.000 2.728 37 L HA -0.287 4.053 4.340 0.000 0.000 0.527 37 L C 0.440 177.290 176.870 -0.033 0.000 1.002 37 L CA 0.393 55.215 54.840 -0.032 0.000 1.273 37 L CB -0.216 41.815 42.059 -0.046 0.000 1.435 37 L HN 0.905 nan 8.230 nan 0.000 0.711 38 Q N 1.405 121.192 119.800 -0.021 0.000 2.319 38 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 38 Q C 0.086 176.084 176.000 -0.004 0.000 0.896 38 Q CA 0.022 55.819 55.803 -0.009 0.000 0.942 38 Q CB 0.344 29.086 28.738 0.006 0.000 1.083 38 Q HN 0.528 nan 8.270 nan 0.000 0.510 39 Q N 0.864 120.641 119.800 -0.039 0.000 2.580 39 Q HA 0.053 4.393 4.340 0.000 0.000 0.232 39 Q C 0.704 176.600 176.000 -0.174 0.000 1.326 39 Q CA 0.066 55.809 55.803 -0.100 0.000 0.887 39 Q CB 0.277 28.834 28.738 -0.303 0.000 1.617 39 Q HN 0.118 nan 8.270 nan 0.000 0.554 40 S N 0.881 116.578 115.700 -0.004 0.000 2.387 40 S HA -0.248 4.222 4.470 0.000 0.000 0.230 40 S C 1.270 175.864 174.600 -0.010 0.000 1.035 40 S CA 1.758 59.958 58.200 -0.001 0.000 1.014 40 S CB -0.429 62.798 63.200 0.045 0.000 0.836 40 S HN 0.932 nan 8.310 nan 0.000 0.466 41 H N 0.375 119.443 119.070 -0.003 0.000 2.568 41 H HA 0.219 4.775 4.556 0.000 0.000 0.281 41 H C 1.732 177.059 175.328 -0.001 0.000 1.028 41 H CA 0.447 56.494 56.048 -0.001 0.000 1.199 41 H CB -0.359 29.402 29.762 -0.000 0.000 1.352 41 H HN 0.282 nan 8.280 nan 0.000 0.605 42 L N -0.007 121.021 121.223 -0.326 0.000 2.005 42 L HA -0.175 4.165 4.340 0.000 0.000 0.207 42 L C 1.768 178.582 176.870 -0.094 0.000 1.072 42 L CA 0.762 55.456 54.840 -0.244 0.000 0.744 42 L CB -0.178 41.746 42.059 -0.225 0.000 0.895 42 L HN 0.333 nan 8.230 nan 0.000 0.433 43 L N 0.058 121.242 121.223 -0.065 0.000 1.978 43 L HA -0.306 4.034 4.340 0.000 0.000 0.218 43 L C 2.589 179.453 176.870 -0.010 0.000 1.075 43 L CA 1.847 56.669 54.840 -0.031 0.000 0.767 43 L CB -1.582 40.463 42.059 -0.024 0.000 0.890 43 L HN 0.272 nan 8.230 nan 0.000 0.434 44 K N -0.092 120.312 120.400 0.006 0.000 2.015 44 K HA -0.200 4.120 4.320 0.000 0.000 0.216 44 K C 1.247 177.864 176.600 0.029 0.000 1.052 44 K CA 1.086 57.389 56.287 0.027 0.000 0.937 44 K CB -0.285 32.248 32.500 0.055 0.000 0.719 44 K HN 0.218 nan 8.250 nan 0.000 0.446 45 Q N -1.276 118.545 119.800 0.034 0.000 2.722 45 Q HA 0.102 4.442 4.340 0.000 0.000 0.214 45 Q C 0.519 176.527 176.000 0.012 0.000 1.109 45 Q CA 1.242 57.065 55.803 0.034 0.000 1.066 45 Q CB 0.526 29.292 28.738 0.047 0.000 1.290 45 Q HN 0.130 nan 8.270 nan 0.000 0.620 46 V N -1.485 118.438 119.914 0.015 0.000 2.251 46 V HA -0.393 3.727 4.120 0.000 0.000 0.115 46 V C 1.049 177.152 176.094 0.015 0.000 0.461 46 V CA 2.201 64.509 62.300 0.013 0.000 1.330 46 V CB -1.603 30.224 31.823 0.007 0.000 1.560 46 V HN 0.794 nan 8.190 nan 0.000 0.964 47 R N -0.343 120.166 120.500 0.016 0.000 2.450 47 R HA 0.277 4.617 4.340 0.000 0.000 0.149 47 R C 2.166 178.475 176.300 0.015 0.000 1.895 47 R CA 0.238 56.347 56.100 0.015 0.000 1.488 47 R CB 0.117 30.425 30.300 0.013 0.000 1.316 47 R HN 0.359 nan 8.270 nan 0.000 0.474 48 R N 1.092 121.602 120.500 0.016 0.000 2.140 48 R HA -0.164 4.176 4.340 0.000 0.000 0.250 48 R C 1.619 177.927 176.300 0.014 0.000 1.150 48 R CA 2.241 58.350 56.100 0.015 0.000 0.966 48 R CB -0.265 30.045 30.300 0.016 0.000 0.869 48 R HN 0.389 nan 8.270 nan 0.000 0.445 49 D N -0.450 119.959 120.400 0.016 0.000 2.219 49 D HA -0.085 4.555 4.640 0.000 0.000 0.205 49 D C 1.733 178.041 176.300 0.012 0.000 0.970 49 D CA 0.935 54.944 54.000 0.014 0.000 0.851 49 D CB 0.091 40.901 40.800 0.016 0.000 0.943 49 D HN 0.085 nan 8.370 nan 0.000 0.488 50 V N 1.301 121.223 119.914 0.013 0.000 2.667 50 V HA -0.132 3.988 4.120 0.000 0.000 0.252 50 V C 2.485 178.585 176.094 0.010 0.000 1.065 50 V CA 1.342 63.649 62.300 0.012 0.000 1.083 50 V CB -0.691 31.140 31.823 0.013 0.000 0.692 50 V HN 0.136 nan 8.190 nan 0.000 0.468 51 A N 0.260 123.086 122.820 0.010 0.000 2.121 51 A HA -0.151 4.169 4.320 0.000 0.000 0.218 51 A C 2.390 179.979 177.584 0.008 0.000 1.154 51 A CA 1.399 53.441 52.037 0.009 0.000 0.679 51 A CB -0.352 18.653 19.000 0.009 0.000 0.795 51 A HN 0.563 nan 8.150 nan 0.000 0.458 52 R N -1.030 119.475 120.500 0.008 0.000 2.128 52 R HA 0.049 4.389 4.340 0.000 0.000 0.211 52 R C 1.531 177.835 176.300 0.007 0.000 1.067 52 R CA 0.993 57.097 56.100 0.007 0.000 1.010 52 R CB -0.233 30.072 30.300 0.008 0.000 0.922 52 R HN 0.329 nan 8.270 nan 0.000 0.457 53 V N 1.544 121.463 119.914 0.007 0.000 3.330 53 V HA -0.156 3.964 4.120 0.000 0.000 0.273 53 V C 1.611 177.709 176.094 0.006 0.000 1.179 53 V CA 1.569 63.873 62.300 0.006 0.000 1.174 53 V CB -0.601 31.227 31.823 0.007 0.000 0.794 53 V HN 0.271 nan 8.190 nan 0.000 0.527 54 K N -0.850 119.553 120.400 0.006 0.000 2.312 54 K HA 0.077 4.397 4.320 0.000 0.000 0.206 54 K C 2.265 178.867 176.600 0.005 0.000 1.121 54 K CA 0.837 57.127 56.287 0.005 0.000 0.923 54 K CB -0.153 32.351 32.500 0.006 0.000 1.162 54 K HN 0.272 nan 8.250 nan 0.000 0.478 55 T N 2.771 117.328 114.554 0.005 0.000 2.607 55 T HA -0.109 4.241 4.350 0.000 0.000 0.267 55 T C 1.560 176.263 174.700 0.004 0.000 1.049 55 T CA 1.140 63.243 62.100 0.004 0.000 1.162 55 T CB -0.119 68.752 68.868 0.005 0.000 0.863 55 T HN 0.001 nan 8.240 nan 0.000 0.424 56 L N 1.043 122.269 121.223 0.004 0.000 2.551 56 L HA 0.115 4.455 4.340 0.000 0.000 0.228 56 L C 1.986 178.858 176.870 0.003 0.000 1.153 56 L CA 0.892 55.734 54.840 0.004 0.000 0.851 56 L CB -1.178 40.883 42.059 0.004 0.000 0.959 56 L HN 0.306 nan 8.230 nan 0.000 0.451 57 L N -0.589 120.637 121.223 0.003 0.000 2.529 57 L HA 0.021 4.361 4.340 0.000 0.000 0.223 57 L C 1.582 178.453 176.870 0.003 0.000 1.113 57 L CA 0.616 55.458 54.840 0.003 0.000 0.861 57 L CB -0.172 41.889 42.059 0.003 0.000 1.012 57 L HN 0.232 nan 8.230 nan 0.000 0.461 58 N N 0.684 119.386 118.700 0.003 0.000 2.368 58 N HA -0.132 4.608 4.740 0.000 0.000 0.176 58 N C 1.518 177.029 175.510 0.002 0.000 1.021 58 N CA 0.959 54.011 53.050 0.003 0.000 0.888 58 N CB 0.132 38.621 38.487 0.003 0.000 0.995 58 N HN 0.488 nan 8.380 nan 0.000 0.437 59 E N 0.504 120.706 120.200 0.002 0.000 2.510 59 E HA -0.150 4.200 4.350 0.000 0.000 0.202 59 E C 0.932 177.533 176.600 0.002 0.000 1.072 59 E CA 0.714 57.115 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 0.141 nan 8.360 nan 0.000 0.548 60 K N 1.475 121.876 120.400 0.002 0.000 2.790 60 K HA 0.173 4.493 4.320 0.000 0.000 0.229 60 K C -0.553 176.048 176.600 0.001 0.000 1.040 60 K CA -0.013 56.275 56.287 0.001 0.000 1.211 60 K CB -0.014 32.487 32.500 0.001 0.000 1.002 60 K HN 0.172 nan 8.250 nan 0.000 0.479 61 A N 0.268 123.089 122.820 0.001 0.000 2.343 61 A HA 0.475 4.795 4.320 0.000 0.000 0.305 61 A C 1.075 178.660 177.584 0.001 0.000 1.308 61 A CA 0.278 52.316 52.037 0.001 0.000 0.949 61 A CB 0.015 19.015 19.000 0.001 0.000 1.148 61 A HN 0.596 nan 8.150 nan 0.000 0.545 62 G N 1.316 110.117 108.800 0.001 0.000 2.396 62 G HA2 0.123 4.083 3.960 0.000 0.000 0.242 62 G HA3 0.123 4.083 3.960 0.000 0.000 0.242 62 G C 0.558 175.458 174.900 0.001 0.000 1.069 62 G CA 0.750 45.850 45.100 0.001 0.000 0.633 62 G HN 2.331 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