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 3i1p_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 0.692 121.095 120.400 0.005 0.000 1.806 2 K HA 0.752 5.072 4.320 0.000 0.000 0.311 2 K C 0.958 177.560 176.600 0.003 0.000 0.951 2 K CA 0.208 56.497 56.287 0.004 0.000 0.480 2 K CB 0.047 32.549 32.500 0.003 0.000 3.433 2 K HN -0.059 nan 8.250 nan 0.000 1.224 3 A N 0.993 123.815 122.820 0.003 0.000 2.169 3 A HA 0.073 4.393 4.320 0.000 0.000 0.210 3 A C 1.397 178.982 177.584 0.003 0.000 1.168 3 A CA 0.791 52.829 52.037 0.003 0.000 0.813 3 A CB -0.149 18.853 19.000 0.002 0.000 0.861 3 A HN 0.339 nan 8.150 nan 0.000 0.481 4 K N 1.128 121.530 120.400 0.003 0.000 2.281 4 K HA -0.063 4.257 4.320 0.000 0.000 0.203 4 K C 0.237 176.839 176.600 0.004 0.000 1.046 4 K CA 0.922 57.211 56.287 0.003 0.000 0.938 4 K CB 0.086 32.588 32.500 0.004 0.000 0.737 4 K HN 0.316 nan 8.250 nan 0.000 0.458 5 E N 0.941 121.143 120.200 0.004 0.000 2.341 5 E HA 0.177 4.527 4.350 0.000 0.000 0.279 5 E C -0.725 175.877 176.600 0.003 0.000 1.395 5 E CA 0.066 56.469 56.400 0.004 0.000 1.648 5 E CB -0.176 29.527 29.700 0.005 0.000 1.524 5 E HN 0.188 nan 8.360 nan 0.000 0.462 6 L N 0.302 121.527 121.223 0.003 0.000 2.516 6 L HA 0.374 4.714 4.340 0.000 0.000 0.267 6 L C 0.422 177.293 176.870 0.002 0.000 0.957 6 L CA -0.710 54.132 54.840 0.002 0.000 0.860 6 L CB 2.060 44.120 42.059 0.002 0.000 1.265 6 L HN 0.187 nan 8.230 nan 0.000 0.403 7 R N 2.524 123.025 120.500 0.002 0.000 3.418 7 R HA -0.121 4.219 4.340 0.000 0.000 0.274 7 R C -0.412 175.889 176.300 0.001 0.000 1.108 7 R CA 0.865 56.966 56.100 0.001 0.000 0.741 7 R CB -0.530 29.771 30.300 0.001 0.000 1.223 7 R HN 0.734 nan 8.270 nan 0.000 0.434 8 E N 1.322 121.523 120.200 0.002 0.000 3.406 8 E HA 0.158 4.508 4.350 0.000 0.000 0.210 8 E C -0.665 175.935 176.600 0.001 0.000 1.167 8 E CA -0.940 55.461 56.400 0.001 0.000 1.132 8 E CB 0.946 30.647 29.700 0.002 0.000 1.309 8 E HN 0.258 nan 8.360 nan 0.000 0.424 9 K N 0.449 120.850 120.400 0.001 0.000 6.244 9 K HA -0.214 4.106 4.320 0.000 0.000 0.672 9 K C 0.365 176.965 176.600 0.001 0.000 1.917 9 K CA 0.793 57.080 56.287 0.001 0.000 1.561 9 K CB -1.496 31.004 32.500 0.000 0.000 1.816 9 K HN 0.328 nan 8.250 nan 0.000 0.310 10 S N 2.622 118.322 115.700 0.001 0.000 2.400 10 S HA -0.116 4.354 4.470 0.000 0.000 0.232 10 S C 1.517 176.117 174.600 0.000 0.000 1.025 10 S CA 1.328 59.528 58.200 0.001 0.000 0.993 10 S CB 0.006 63.207 63.200 0.001 0.000 0.808 10 S HN 0.469 nan 8.310 nan 0.000 0.478 11 V N 1.524 121.438 119.914 -0.000 0.000 3.186 11 V HA -0.089 4.031 4.120 0.000 0.000 0.270 11 V C 2.046 178.140 176.094 -0.001 0.000 1.149 11 V CA 1.516 63.816 62.300 -0.001 0.000 1.160 11 V CB -0.843 30.979 31.823 -0.001 0.000 0.758 11 V HN 0.539 nan 8.190 nan 0.000 0.516 12 E N -0.491 119.709 120.200 -0.000 0.000 2.102 12 E HA -0.072 4.278 4.350 0.000 0.000 0.190 12 E C 2.111 178.712 176.600 0.001 0.000 0.971 12 E CA 0.356 56.756 56.400 0.000 0.000 0.821 12 E CB -0.071 29.629 29.700 0.001 0.000 0.777 12 E HN 0.511 nan 8.360 nan 0.000 0.460 13 E N 1.061 121.262 120.200 0.001 0.000 2.273 13 E HA -0.185 4.165 4.350 0.000 0.000 0.198 13 E C 2.156 178.757 176.600 0.001 0.000 1.002 13 E CA 0.795 57.197 56.400 0.002 0.000 0.828 13 E CB -0.078 29.623 29.700 0.002 0.000 0.747 13 E HN 0.361 nan 8.360 nan 0.000 0.491 14 L N 0.023 121.246 121.223 0.000 0.000 2.072 14 L HA -0.100 4.240 4.340 0.000 0.000 0.205 14 L C 1.614 178.483 176.870 -0.002 0.000 1.079 14 L CA 1.014 55.854 54.840 -0.001 0.000 0.752 14 L CB -0.468 41.590 42.059 -0.002 0.000 0.906 14 L HN 0.034 nan 8.230 nan 0.000 0.436 15 N N -0.906 117.793 118.700 -0.002 0.000 2.434 15 N HA -0.029 4.711 4.740 0.000 0.000 0.196 15 N C 1.034 176.543 175.510 -0.001 0.000 1.183 15 N CA 0.224 53.272 53.050 -0.003 0.000 0.849 15 N CB 0.263 38.747 38.487 -0.004 0.000 0.992 15 N HN 0.309 nan 8.380 nan 0.000 0.460 16 T N 0.237 114.791 114.554 0.001 0.000 2.980 16 T HA 0.006 4.356 4.350 0.000 0.000 0.239 16 T C 1.519 176.222 174.700 0.005 0.000 1.011 16 T CA 0.517 62.620 62.100 0.004 0.000 1.171 16 T CB -0.034 68.837 68.868 0.005 0.000 0.873 16 T HN 0.148 nan 8.240 nan 0.000 0.431 17 E N 1.222 121.425 120.200 0.005 0.000 2.338 17 E HA 0.001 4.351 4.350 0.000 0.000 0.197 17 E C 2.007 178.610 176.600 0.005 0.000 1.007 17 E CA 0.104 56.508 56.400 0.007 0.000 0.849 17 E CB -0.101 29.603 29.700 0.007 0.000 0.774 17 E HN 0.156 nan 8.360 nan 0.000 0.506 18 L N 0.469 121.692 121.223 -0.000 0.000 2.127 18 L HA -0.172 4.168 4.340 0.000 0.000 0.211 18 L C 1.394 178.261 176.870 -0.005 0.000 1.089 18 L CA 1.623 56.459 54.840 -0.007 0.000 0.757 18 L CB -0.120 41.932 42.059 -0.010 0.000 0.899 18 L HN 0.202 nan 8.230 nan 0.000 0.434 19 L N -0.803 120.421 121.223 0.002 0.000 2.640 19 L HA 0.121 4.461 4.340 0.000 0.000 0.230 19 L C 1.642 178.522 176.870 0.016 0.000 1.123 19 L CA 0.142 54.986 54.840 0.007 0.000 0.900 19 L CB -0.276 41.786 42.059 0.006 0.000 1.146 19 L HN 0.154 nan 8.230 nan 0.000 0.484 20 N N -0.286 118.424 118.700 0.017 0.000 2.240 20 N HA 0.053 4.793 4.740 0.000 0.000 0.187 20 N C 1.482 177.014 175.510 0.035 0.000 1.042 20 N CA 1.019 54.083 53.050 0.024 0.000 0.861 20 N CB -0.175 38.324 38.487 0.020 0.000 1.026 20 N HN 0.141 nan 8.380 nan 0.000 0.441 21 L N 0.734 121.979 121.223 0.037 0.000 2.610 21 L HA 0.084 4.424 4.340 0.000 0.000 0.232 21 L C 0.675 177.593 176.870 0.080 0.000 1.149 21 L CA -0.230 54.646 54.840 0.060 0.000 0.872 21 L CB -0.179 41.911 42.059 0.051 0.000 0.992 21 L HN 0.156 nan 8.230 nan 0.000 0.447 22 L N -0.304 120.949 121.223 0.050 0.000 2.469 22 L HA -0.028 4.312 4.340 0.000 0.000 0.172 22 L C 2.048 178.985 176.870 0.110 0.000 1.042 22 L CA 0.627 55.488 54.840 0.035 0.000 0.992 22 L CB 0.009 42.074 42.059 0.010 0.000 1.556 22 L HN 0.105 nan 8.230 nan 0.000 0.497 23 R N 0.153 120.710 120.500 0.095 0.000 2.170 23 R HA -0.160 4.180 4.340 0.000 0.000 0.242 23 R C 1.536 177.915 176.300 0.131 0.000 1.145 23 R CA 1.462 57.666 56.100 0.173 0.000 0.984 23 R CB -0.899 29.468 30.300 0.111 0.000 0.869 23 R HN 0.646 nan 8.270 nan 0.000 0.455 24 E N 0.446 120.695 120.200 0.081 0.000 2.418 24 E HA -0.149 4.201 4.350 0.000 0.000 0.197 24 E C 1.729 178.358 176.600 0.047 0.000 1.026 24 E CA 0.580 57.010 56.400 0.051 0.000 0.862 24 E CB 0.150 29.870 29.700 0.034 0.000 0.799 24 E HN 0.457 nan 8.360 nan 0.000 0.518 25 Q N -0.992 118.854 119.800 0.077 0.000 2.384 25 Q HA 0.018 4.358 4.340 0.000 0.000 0.264 25 Q C 1.543 177.592 176.000 0.081 0.000 0.825 25 Q CA -0.183 55.656 55.803 0.060 0.000 0.984 25 Q CB 0.082 28.854 28.738 0.058 0.000 1.183 25 Q HN 0.187 nan 8.270 nan 0.000 0.537 26 F N 1.517 121.463 119.950 -0.007 0.000 2.098 26 F HA 0.078 4.605 4.527 -0.000 0.000 0.294 26 F C 1.369 177.164 175.800 -0.007 0.000 1.107 26 F CA 1.955 59.951 58.000 -0.006 0.000 1.234 26 F CB -0.062 38.935 39.000 -0.005 0.000 1.002 26 F HN 0.082 nan 8.300 nan 0.000 0.472 27 N N 0.604 119.383 118.700 0.132 0.000 2.331 27 N HA -0.105 4.635 4.740 0.000 0.000 0.180 27 N C 2.023 177.494 175.510 -0.065 0.000 1.019 27 N CA 0.619 53.667 53.050 -0.002 0.000 0.881 27 N CB -0.096 38.472 38.487 0.136 0.000 0.972 27 N HN 0.295 nan 8.380 nan 0.000 0.435 28 L N 1.408 122.612 121.223 -0.033 0.000 2.083 28 L HA -0.052 4.288 4.340 0.000 0.000 0.209 28 L C 1.015 177.833 176.870 -0.087 0.000 1.083 28 L CA 1.751 56.562 54.840 -0.048 0.000 0.752 28 L CB -0.385 41.659 42.059 -0.025 0.000 0.899 28 L HN 0.102 nan 8.230 nan 0.000 0.433 29 R N -0.576 119.847 120.500 -0.129 0.000 2.346 29 R HA 0.070 4.410 4.340 0.000 0.000 0.225 29 R C 1.200 177.360 176.300 -0.233 0.000 0.987 29 R CA 0.021 56.024 56.100 -0.162 0.000 1.106 29 R CB 0.024 30.228 30.300 -0.160 0.000 1.090 29 R HN 0.302 nan 8.270 nan 0.000 0.502 30 M N 0.029 119.498 119.600 -0.219 0.000 2.502 30 M HA 0.116 4.596 4.480 0.000 0.000 0.351 30 M C 0.050 176.283 176.300 -0.112 0.000 1.118 30 M CA 0.669 55.849 55.300 -0.200 0.000 0.952 30 M CB 0.756 33.211 32.600 -0.243 0.000 1.424 30 M HN 0.132 nan 8.290 nan 0.000 0.529 31 Q N -1.136 118.609 119.800 -0.093 0.000 2.245 31 Q HA 0.330 4.670 4.340 0.000 0.000 0.236 31 Q C 1.381 177.346 176.000 -0.058 0.000 0.842 31 Q CA 0.303 56.068 55.803 -0.064 0.000 0.945 31 Q CB 0.641 29.346 28.738 -0.055 0.000 1.122 31 Q HN 0.485 nan 8.270 nan 0.000 0.506 32 A N 0.600 123.381 122.820 -0.066 0.000 2.263 32 A HA 0.236 4.556 4.320 0.000 0.000 0.205 32 A C 1.447 179.002 177.584 -0.048 0.000 1.226 32 A CA 1.298 53.303 52.037 -0.054 0.000 0.810 32 A CB -0.233 18.733 19.000 -0.057 0.000 0.784 32 A HN 0.350 nan 8.150 nan 0.000 0.486 33 A N -2.425 120.366 122.820 -0.049 0.000 1.704 33 A HA 0.267 4.587 4.320 0.000 0.000 0.211 33 A C 1.700 179.263 177.584 -0.035 0.000 1.792 33 A CA 0.800 52.812 52.037 -0.040 0.000 1.264 33 A CB -0.492 18.481 19.000 -0.045 0.000 1.235 33 A HN 0.272 nan 8.150 nan 0.000 0.440 34 S N 0.701 116.378 115.700 -0.039 0.000 2.595 34 S HA 0.287 4.757 4.470 0.000 0.000 0.235 34 S C 1.240 175.825 174.600 -0.026 0.000 0.974 34 S CA 0.810 58.992 58.200 -0.030 0.000 0.942 34 S CB -0.659 62.521 63.200 -0.032 0.000 0.766 34 S HN 1.836 nan 8.310 nan 0.000 0.536 35 G N 1.901 110.685 108.800 -0.028 0.000 2.352 35 G HA2 -0.240 3.720 3.960 0.000 0.000 0.283 35 G HA3 -0.240 3.720 3.960 0.000 0.000 0.283 35 G C -0.437 174.449 174.900 -0.023 0.000 0.946 35 G CA -0.001 45.084 45.100 -0.024 0.000 1.317 35 G HN 0.530 nan 8.290 nan 0.000 0.478 36 Q N -0.772 119.011 119.800 -0.029 0.000 2.389 36 Q HA 0.719 5.059 4.340 0.000 0.000 0.277 36 Q C 0.373 176.353 176.000 -0.034 0.000 1.082 36 Q CA -1.172 54.615 55.803 -0.027 0.000 0.810 36 Q CB 2.373 31.096 28.738 -0.026 0.000 1.374 36 Q HN 0.646 nan 8.270 nan 0.000 0.422 37 L N 1.825 123.029 121.223 -0.031 0.000 2.149 37 L HA -0.288 4.052 4.340 0.000 0.000 0.464 37 L C 0.422 177.263 176.870 -0.047 0.000 1.003 37 L CA 0.405 55.221 54.840 -0.040 0.000 1.247 37 L CB -0.215 41.813 42.059 -0.052 0.000 1.117 37 L HN 0.904 nan 8.230 nan 0.000 0.567 38 Q N 1.356 121.132 119.800 -0.040 0.000 2.319 38 Q HA 0.012 4.352 4.340 0.000 0.000 0.202 38 Q C 0.032 176.004 176.000 -0.047 0.000 0.896 38 Q CA 0.012 55.796 55.803 -0.032 0.000 0.942 38 Q CB 0.373 29.105 28.738 -0.011 0.000 1.083 38 Q HN 0.522 nan 8.270 nan 0.000 0.510 39 Q N 0.784 120.525 119.800 -0.099 0.000 2.489 39 Q HA 0.075 4.415 4.340 0.000 0.000 0.231 39 Q C 0.689 176.502 176.000 -0.312 0.000 1.273 39 Q CA 0.062 55.726 55.803 -0.232 0.000 0.898 39 Q CB 0.424 28.922 28.738 -0.400 0.000 1.545 39 Q HN 0.099 nan 8.270 nan 0.000 0.538 40 S N 1.018 116.645 115.700 -0.122 0.000 2.387 40 S HA -0.238 4.232 4.470 0.000 0.000 0.230 40 S C 1.304 175.857 174.600 -0.078 0.000 1.035 40 S CA 1.744 59.902 58.200 -0.069 0.000 1.014 40 S CB -0.383 62.821 63.200 0.006 0.000 0.836 40 S HN 0.932 nan 8.310 nan 0.000 0.466 41 H N 0.572 119.641 119.070 -0.002 0.000 2.568 41 H HA 0.191 4.747 4.556 0.000 0.000 0.281 41 H C 1.729 177.057 175.328 -0.000 0.000 1.028 41 H CA 0.591 56.639 56.048 -0.001 0.000 1.199 41 H CB -0.434 29.327 29.762 -0.000 0.000 1.352 41 H HN 0.290 nan 8.280 nan 0.000 0.605 42 L N 0.005 121.025 121.223 -0.338 0.000 1.994 42 L HA -0.186 4.154 4.340 0.000 0.000 0.208 42 L C 1.719 178.549 176.870 -0.068 0.000 1.071 42 L CA 0.889 55.604 54.840 -0.207 0.000 0.745 42 L CB -0.190 41.739 42.059 -0.217 0.000 0.892 42 L HN 0.334 nan 8.230 nan 0.000 0.431 43 L N 0.026 121.215 121.223 -0.056 0.000 1.990 43 L HA -0.299 4.041 4.340 0.000 0.000 0.213 43 L C 2.580 179.452 176.870 0.002 0.000 1.072 43 L CA 1.857 56.683 54.840 -0.024 0.000 0.755 43 L CB -1.611 40.435 42.059 -0.022 0.000 0.889 43 L HN 0.281 nan 8.230 nan 0.000 0.432 44 K N -0.214 120.197 120.400 0.019 0.000 2.044 44 K HA -0.176 4.144 4.320 0.000 0.000 0.210 44 K C 1.268 177.895 176.600 0.045 0.000 1.049 44 K CA 0.936 57.246 56.287 0.039 0.000 0.927 44 K CB -0.147 32.392 32.500 0.066 0.000 0.713 44 K HN 0.208 nan 8.250 nan 0.000 0.443 45 Q N -1.147 118.690 119.800 0.062 0.000 2.631 45 Q HA 0.122 4.462 4.340 0.000 0.000 0.210 45 Q C 0.535 176.555 176.000 0.033 0.000 1.094 45 Q CA 1.108 56.948 55.803 0.061 0.000 1.055 45 Q CB 0.540 29.336 28.738 0.097 0.000 1.261 45 Q HN 0.084 nan 8.270 nan 0.000 0.615 46 V N -1.504 118.429 119.914 0.032 0.000 2.112 46 V HA -0.392 3.728 4.120 0.000 0.000 0.103 46 V C 1.069 177.176 176.094 0.023 0.000 0.457 46 V CA 2.212 64.527 62.300 0.025 0.000 1.359 46 V CB -1.595 30.241 31.823 0.020 0.000 1.601 46 V HN 0.771 nan 8.190 nan 0.000 0.928 47 R N -0.312 120.203 120.500 0.024 0.000 2.450 47 R HA 0.278 4.618 4.340 0.000 0.000 0.149 47 R C 2.146 178.458 176.300 0.019 0.000 1.895 47 R CA 0.207 56.319 56.100 0.020 0.000 1.488 47 R CB 0.091 30.402 30.300 0.019 0.000 1.316 47 R HN 0.319 nan 8.270 nan 0.000 0.474 48 R N 1.090 121.601 120.500 0.020 0.000 2.165 48 R HA -0.183 4.157 4.340 0.000 0.000 0.254 48 R C 1.592 177.901 176.300 0.015 0.000 1.153 48 R CA 2.404 58.514 56.100 0.016 0.000 0.971 48 R CB -0.271 30.039 30.300 0.017 0.000 0.878 48 R HN 0.416 nan 8.270 nan 0.000 0.449 49 D N -0.651 119.759 120.400 0.017 0.000 2.269 49 D HA -0.069 4.571 4.640 0.000 0.000 0.208 49 D C 1.635 177.943 176.300 0.013 0.000 0.963 49 D CA 0.883 54.892 54.000 0.015 0.000 0.864 49 D CB 0.135 40.944 40.800 0.016 0.000 0.936 49 D HN 0.100 nan 8.370 nan 0.000 0.505 50 V N 1.291 121.214 119.914 0.015 0.000 2.913 50 V HA -0.111 4.009 4.120 0.000 0.000 0.260 50 V C 2.390 178.491 176.094 0.012 0.000 1.098 50 V CA 1.305 63.613 62.300 0.014 0.000 1.121 50 V CB -0.623 31.209 31.823 0.016 0.000 0.714 50 V HN 0.135 nan 8.190 nan 0.000 0.487 51 A N 0.071 122.898 122.820 0.011 0.000 2.167 51 A HA -0.045 4.275 4.320 0.000 0.000 0.214 51 A C 2.366 179.955 177.584 0.008 0.000 1.151 51 A CA 0.898 52.940 52.037 0.009 0.000 0.735 51 A CB -0.274 18.732 19.000 0.009 0.000 0.802 51 A HN 0.537 nan 8.150 nan 0.000 0.467 52 R N -1.053 119.452 120.500 0.009 0.000 2.128 52 R HA 0.052 4.392 4.340 0.000 0.000 0.211 52 R C 1.507 177.811 176.300 0.007 0.000 1.067 52 R CA 0.984 57.088 56.100 0.007 0.000 1.010 52 R CB -0.198 30.107 30.300 0.008 0.000 0.922 52 R HN 0.310 nan 8.270 nan 0.000 0.457 53 V N 1.581 121.500 119.914 0.008 0.000 3.330 53 V HA -0.166 3.954 4.120 0.000 0.000 0.273 53 V C 1.636 177.733 176.094 0.006 0.000 1.179 53 V CA 1.596 63.900 62.300 0.007 0.000 1.174 53 V CB -0.587 31.241 31.823 0.008 0.000 0.794 53 V HN 0.267 nan 8.190 nan 0.000 0.527 54 K N -0.897 119.507 120.400 0.006 0.000 2.312 54 K HA 0.077 4.397 4.320 0.000 0.000 0.206 54 K C 2.271 178.874 176.600 0.005 0.000 1.121 54 K CA 0.831 57.121 56.287 0.006 0.000 0.923 54 K CB -0.088 32.416 32.500 0.006 0.000 1.162 54 K HN 0.277 nan 8.250 nan 0.000 0.478 55 T N 2.742 117.299 114.554 0.005 0.000 2.622 55 T HA -0.093 4.257 4.350 0.000 0.000 0.266 55 T C 1.564 176.266 174.700 0.004 0.000 1.047 55 T CA 1.073 63.175 62.100 0.005 0.000 1.159 55 T CB -0.095 68.776 68.868 0.005 0.000 0.863 55 T HN -0.001 nan 8.240 nan 0.000 0.422 56 L N 1.038 122.263 121.223 0.004 0.000 2.549 56 L HA 0.106 4.446 4.340 0.000 0.000 0.229 56 L C 1.990 178.862 176.870 0.003 0.000 1.158 56 L CA 0.922 55.764 54.840 0.004 0.000 0.842 56 L CB -1.179 40.882 42.059 0.004 0.000 0.952 56 L HN 0.302 nan 8.230 nan 0.000 0.452 57 L N -0.597 120.628 121.223 0.004 0.000 2.529 57 L HA 0.019 4.359 4.340 0.000 0.000 0.223 57 L C 1.559 178.431 176.870 0.003 0.000 1.113 57 L CA 0.603 55.445 54.840 0.003 0.000 0.861 57 L CB -0.192 41.869 42.059 0.003 0.000 1.012 57 L HN 0.236 nan 8.230 nan 0.000 0.461 58 N N 0.602 119.304 118.700 0.003 0.000 2.368 58 N HA -0.131 4.609 4.740 0.000 0.000 0.176 58 N C 1.506 177.017 175.510 0.002 0.000 1.021 58 N CA 0.903 53.955 53.050 0.003 0.000 0.888 58 N CB 0.141 38.630 38.487 0.003 0.000 0.995 58 N HN 0.477 nan 8.380 nan 0.000 0.437 59 E N 0.491 120.693 120.200 0.002 0.000 2.515 59 E HA -0.136 4.214 4.350 0.000 0.000 0.201 59 E C 0.907 177.508 176.600 0.002 0.000 1.071 59 E CA 0.666 57.067 56.400 0.002 0.000 0.880 59 E CB -0.170 29.531 29.700 0.002 0.000 0.828 59 E HN 0.138 nan 8.360 nan 0.000 0.540 60 K N 1.488 121.889 120.400 0.002 0.000 2.745 60 K HA 0.180 4.500 4.320 0.000 0.000 0.223 60 K C -0.534 176.067 176.600 0.001 0.000 1.057 60 K CA -0.041 56.247 56.287 0.001 0.000 1.217 60 K CB 0.006 32.507 32.500 0.002 0.000 0.993 60 K HN 0.173 nan 8.250 nan 0.000 0.478 61 A N 0.217 123.038 122.820 0.001 0.000 2.310 61 A HA 0.468 4.788 4.320 0.000 0.000 0.300 61 A C 1.111 178.695 177.584 0.001 0.000 1.269 61 A CA 0.315 52.353 52.037 0.001 0.000 0.909 61 A CB -0.002 18.999 19.000 0.001 0.000 1.144 61 A HN 0.599 nan 8.150 nan 0.000 0.540 62 G N 1.400 110.200 108.800 0.001 0.000 2.435 62 G HA2 0.098 4.058 3.960 0.000 0.000 0.245 62 G HA3 0.098 4.058 3.960 0.000 0.000 0.245 62 G C 0.588 175.488 174.900 0.001 0.000 1.073 62 G CA 0.868 45.968 45.100 0.001 0.000 0.638 62 G HN 2.331 nan 8.290 nan 0.000 0.521 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