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 2utg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GICPRFAHVI ENLLLGTPSS YETSLKEFEP DDTMKDAGMQ MKKVLDSLPQ DATA SEQUENCE TTRENIMKLT EKIVKSPLCM 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 1 G C 0.000 174.938 174.900 0.064 0.000 0.000 1 G CA 0.000 45.127 45.100 0.044 0.000 0.000 2 I N 0.234 120.848 120.570 0.072 0.000 2.571 2 I HA 0.532 4.701 4.170 -0.001 0.000 0.289 2 I C 0.184 176.376 176.117 0.125 0.000 1.115 2 I CA -0.678 60.691 61.300 0.114 0.000 1.045 2 I CB 1.679 39.741 38.000 0.102 0.000 1.238 2 I HN 0.831 nan 8.210 nan 0.000 0.424 3 C N 9.925 129.320 119.300 0.158 0.000 2.298 3 C HA 0.071 4.531 4.460 -0.001 0.000 0.395 3 C C -1.126 173.982 174.990 0.195 0.000 1.526 3 C CA -0.451 58.667 59.018 0.168 0.000 1.458 3 C CB -0.151 27.710 27.740 0.201 0.000 2.506 3 C HN 0.726 nan 8.230 nan 0.000 0.604 4 P HA -0.050 nan 4.420 nan 0.000 0.219 4 P C 1.558 178.983 177.300 0.210 0.000 1.150 4 P CA 1.355 64.539 63.100 0.139 0.000 0.814 4 P CB -0.050 31.701 31.700 0.084 0.000 0.787 5 R N -1.669 118.990 120.500 0.266 0.000 2.091 5 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 5 R C 2.164 178.822 176.300 0.597 0.000 1.136 5 R CA 1.317 57.690 56.100 0.456 0.000 0.959 5 R CB -0.910 29.632 30.300 0.403 0.000 0.856 5 R HN 0.176 nan 8.270 nan 0.000 0.437 6 F N 0.902 121.002 119.950 0.251 0.000 2.187 6 F HA 0.049 4.577 4.527 0.001 0.000 0.295 6 F C 2.134 177.986 175.800 0.086 0.000 1.091 6 F CA 0.898 58.963 58.000 0.108 0.000 1.308 6 F CB -0.452 38.570 39.000 0.037 0.000 1.030 6 F HN -0.037 nan 8.300 nan 0.000 0.487 7 A N 0.205 123.053 122.820 0.046 0.000 2.024 7 A HA -0.273 4.046 4.320 -0.001 0.000 0.220 7 A C 2.248 179.825 177.584 -0.011 0.000 1.164 7 A CA 1.935 53.928 52.037 -0.074 0.000 0.643 7 A CB -1.468 17.545 19.000 0.022 0.000 0.806 7 A HN 0.748 nan 8.150 nan 0.000 0.451 8 H N -1.092 117.987 119.070 0.014 0.000 2.436 8 H HA 0.022 4.578 4.556 -0.001 0.000 0.294 8 H C 1.809 177.158 175.328 0.035 0.000 1.048 8 H CA 1.541 57.609 56.048 0.034 0.000 1.353 8 H CB -0.820 28.981 29.762 0.065 0.000 1.414 8 H HN 0.202 nan 8.280 nan 0.000 0.536 9 V N 1.696 121.418 119.914 -0.321 0.000 2.270 9 V HA -0.210 3.910 4.120 -0.001 0.000 0.245 9 V C 2.835 178.853 176.094 -0.126 0.000 1.043 9 V CA 1.340 63.476 62.300 -0.274 0.000 1.014 9 V CB -0.513 31.217 31.823 -0.155 0.000 0.645 9 V HN 0.239 nan 8.190 nan 0.000 0.447 10 I N 0.245 120.667 120.570 -0.247 0.000 2.145 10 I HA -0.282 3.887 4.170 -0.001 0.000 0.244 10 I C 2.486 178.541 176.117 -0.103 0.000 1.075 10 I CA 1.654 62.820 61.300 -0.222 0.000 1.332 10 I CB -1.247 36.530 38.000 -0.371 0.000 1.033 10 I HN 0.487 nan 8.210 nan 0.000 0.410 11 E N 0.442 120.596 120.200 -0.077 0.000 2.072 11 E HA -0.203 4.147 4.350 -0.001 0.000 0.191 11 E C 1.926 178.531 176.600 0.008 0.000 0.985 11 E CA 1.062 57.448 56.400 -0.024 0.000 0.801 11 E CB 0.104 29.809 29.700 0.008 0.000 0.750 11 E HN 0.500 nan 8.360 nan 0.000 0.452 12 N N 0.664 119.389 118.700 0.041 0.000 2.216 12 N HA -0.139 4.601 4.740 -0.001 0.000 0.183 12 N C 1.967 177.527 175.510 0.083 0.000 1.017 12 N CA 0.568 53.676 53.050 0.096 0.000 0.861 12 N CB -0.274 38.296 38.487 0.138 0.000 0.986 12 N HN 0.172 nan 8.380 nan 0.000 0.428 13 L N 1.206 122.500 121.223 0.118 0.000 2.083 13 L HA -0.007 4.333 4.340 -0.001 0.000 0.209 13 L C 1.933 178.708 176.870 -0.158 0.000 1.083 13 L CA 1.317 56.051 54.840 -0.177 0.000 0.752 13 L CB -0.333 41.710 42.059 -0.027 0.000 0.899 13 L HN 0.070 nan 8.230 nan 0.000 0.433 14 L N -1.700 119.471 121.223 -0.087 0.000 2.307 14 L HA -0.025 4.315 4.340 -0.001 0.000 0.211 14 L C 1.748 178.583 176.870 -0.058 0.000 1.099 14 L CA 0.515 55.308 54.840 -0.079 0.000 0.816 14 L CB -0.060 41.962 42.059 -0.062 0.000 0.952 14 L HN 0.252 nan 8.230 nan 0.000 0.455 15 L N -1.803 119.398 121.223 -0.036 0.000 2.878 15 L HA 0.322 4.661 4.340 -0.001 0.000 0.253 15 L C 1.303 178.170 176.870 -0.005 0.000 1.135 15 L CA -0.186 54.642 54.840 -0.020 0.000 0.943 15 L CB 0.044 42.096 42.059 -0.011 0.000 1.307 15 L HN 0.111 nan 8.230 nan 0.000 0.545 16 G N 0.644 109.448 108.800 0.007 0.000 2.535 16 G HA2 0.341 4.301 3.960 -0.001 0.000 0.282 16 G HA3 0.341 4.301 3.960 -0.001 0.000 0.282 16 G C -0.020 174.888 174.900 0.014 0.000 1.350 16 G CA 0.058 45.174 45.100 0.028 0.000 1.039 16 G HN 0.102 nan 8.290 nan 0.000 0.509 17 T N -1.957 112.617 114.554 0.034 0.000 2.909 17 T HA 0.411 4.760 4.350 -0.001 0.000 0.286 17 T C -1.688 173.046 174.700 0.058 0.000 1.002 17 T CA -1.294 60.824 62.100 0.030 0.000 1.074 17 T CB 2.034 70.922 68.868 0.034 0.000 0.984 17 T HN 0.130 nan 8.240 nan 0.000 0.495 18 P HA -0.143 nan 4.420 nan 0.000 0.216 18 P C 1.778 179.159 177.300 0.136 0.000 1.157 18 P CA 1.255 64.409 63.100 0.091 0.000 0.880 18 P CB -0.024 31.705 31.700 0.049 0.000 0.791 19 S N -0.482 115.272 115.700 0.089 0.000 2.356 19 S HA -0.163 4.307 4.470 -0.001 0.000 0.223 19 S C 2.142 176.794 174.600 0.087 0.000 1.032 19 S CA 1.708 59.954 58.200 0.076 0.000 1.005 19 S CB -1.189 62.042 63.200 0.051 0.000 0.867 19 S HN 0.328 nan 8.310 nan 0.000 0.449 20 S N 1.382 117.137 115.700 0.092 0.000 2.359 20 S HA -0.267 4.202 4.470 -0.001 0.000 0.222 20 S C 1.776 176.439 174.600 0.105 0.000 1.038 20 S CA 1.623 59.879 58.200 0.093 0.000 1.051 20 S CB -1.167 62.085 63.200 0.087 0.000 0.944 20 S HN 0.575 nan 8.310 nan 0.000 0.433 21 Y N 2.414 122.720 120.300 0.010 0.000 2.128 21 Y HA -0.153 4.397 4.550 -0.001 0.000 0.284 21 Y C 2.705 178.610 175.900 0.009 0.000 1.154 21 Y CA 2.223 60.318 58.100 -0.008 0.000 1.149 21 Y CB -0.554 37.895 38.460 -0.018 0.000 0.976 21 Y HN 0.500 nan 8.280 nan 0.000 0.505 22 E N -1.125 119.115 120.200 0.067 0.000 2.204 22 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 22 E C 1.910 178.466 176.600 -0.073 0.000 0.989 22 E CA 1.487 57.847 56.400 -0.067 0.000 0.824 22 E CB -0.118 29.608 29.700 0.043 0.000 0.756 22 E HN 0.489 nan 8.360 nan 0.000 0.477 23 T N 0.052 114.599 114.554 -0.013 0.000 2.720 23 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 23 T C 1.973 176.693 174.700 0.033 0.000 1.037 23 T CA 1.504 63.614 62.100 0.017 0.000 1.144 23 T CB -0.174 68.721 68.868 0.046 0.000 0.864 23 T HN 0.121 nan 8.240 nan 0.000 0.444 24 S N 1.111 116.811 115.700 0.000 0.000 2.383 24 S HA 0.056 4.526 4.470 -0.001 0.000 0.227 24 S C 2.025 176.621 174.600 -0.007 0.000 1.026 24 S CA 0.784 59.001 58.200 0.029 0.000 0.981 24 S CB -0.365 62.664 63.200 -0.285 0.000 0.818 24 S HN 0.385 nan 8.310 nan 0.000 0.472 25 L N 1.181 122.303 121.223 -0.169 0.000 2.005 25 L HA -0.082 4.258 4.340 -0.001 0.000 0.207 25 L C 2.279 179.189 176.870 0.066 0.000 1.072 25 L CA 1.273 56.053 54.840 -0.100 0.000 0.744 25 L CB -0.732 41.150 42.059 -0.294 0.000 0.895 25 L HN 0.255 nan 8.230 nan 0.000 0.433 26 K N 0.487 120.903 120.400 0.027 0.000 2.218 26 K HA -0.207 4.112 4.320 -0.001 0.000 0.205 26 K C 1.845 178.482 176.600 0.062 0.000 1.046 26 K CA 1.325 57.641 56.287 0.048 0.000 0.933 26 K CB -0.206 32.307 32.500 0.022 0.000 0.728 26 K HN 0.380 nan 8.250 nan 0.000 0.454 27 E N -0.143 120.096 120.200 0.065 0.000 2.267 27 E HA -0.162 4.187 4.350 -0.001 0.000 0.197 27 E C 1.174 177.708 176.600 -0.110 0.000 0.998 27 E CA 0.943 57.331 56.400 -0.019 0.000 0.830 27 E CB -0.067 29.638 29.700 0.009 0.000 0.751 27 E HN 0.339 nan 8.360 nan 0.000 0.491 28 F N 0.505 120.464 119.950 0.016 0.000 2.749 28 F HA 0.103 4.629 4.527 -0.001 0.000 0.300 28 F C 0.142 175.941 175.800 -0.001 0.000 1.103 28 F CA 0.104 58.111 58.000 0.010 0.000 1.342 28 F CB 0.323 39.328 39.000 0.007 0.000 1.098 28 F HN -0.190 nan 8.300 nan 0.000 0.586 29 E N 0.643 120.926 120.200 0.138 0.000 2.240 29 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 29 E C -2.319 174.330 176.600 0.080 0.000 1.385 29 E CA -0.354 56.093 56.400 0.078 0.000 0.686 29 E CB -1.650 28.075 29.700 0.041 0.000 1.125 29 E HN 0.196 nan 8.360 nan 0.000 0.359 30 P HA -0.037 nan 4.420 nan 0.000 0.268 30 P C 0.186 177.504 177.300 0.030 0.000 1.205 30 P CA 0.121 63.250 63.100 0.048 0.000 0.771 30 P CB 0.581 32.297 31.700 0.025 0.000 0.858 31 D N 1.970 122.383 120.400 0.022 0.000 2.352 31 D HA -0.063 4.576 4.640 -0.001 0.000 0.238 31 D C 0.369 176.677 176.300 0.014 0.000 1.286 31 D CA -0.059 53.950 54.000 0.016 0.000 0.923 31 D CB 0.674 41.481 40.800 0.012 0.000 1.146 31 D HN 0.218 nan 8.370 nan 0.000 0.471 32 D N -0.301 120.107 120.400 0.013 0.000 2.144 32 D HA -0.148 4.492 4.640 -0.001 0.000 0.199 32 D C 2.063 178.372 176.300 0.014 0.000 0.984 32 D CA 2.472 56.481 54.000 0.014 0.000 0.834 32 D CB -0.487 40.321 40.800 0.013 0.000 0.955 32 D HN 0.728 nan 8.370 nan 0.000 0.465 33 T N -1.242 113.318 114.554 0.011 0.000 2.821 33 T HA -0.100 4.250 4.350 -0.001 0.000 0.267 33 T C 2.181 176.888 174.700 0.012 0.000 1.046 33 T CA 0.743 62.849 62.100 0.011 0.000 1.139 33 T CB -0.272 68.600 68.868 0.008 0.000 0.871 33 T HN 0.063 nan 8.240 nan 0.000 0.454 34 M N 0.894 120.500 119.600 0.009 0.000 2.086 34 M HA 0.008 4.487 4.480 -0.001 0.000 0.261 34 M C 2.559 178.866 176.300 0.011 0.000 1.067 34 M CA 1.963 57.266 55.300 0.005 0.000 1.116 34 M CB -0.380 32.216 32.600 -0.006 0.000 1.348 34 M HN 0.246 nan 8.290 nan 0.000 0.407 35 K N 0.872 121.279 120.400 0.012 0.000 2.026 35 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 35 K C 1.262 177.885 176.600 0.038 0.000 1.048 35 K CA 1.895 58.191 56.287 0.015 0.000 0.929 35 K CB -0.374 32.133 32.500 0.012 0.000 0.713 35 K HN 0.136 nan 8.250 nan 0.000 0.439 36 D N 0.023 120.442 120.400 0.033 0.000 2.178 36 D HA -0.044 4.596 4.640 -0.001 0.000 0.202 36 D C 1.652 177.978 176.300 0.044 0.000 0.974 36 D CA 1.363 55.386 54.000 0.039 0.000 0.841 36 D CB -0.204 40.611 40.800 0.026 0.000 0.953 36 D HN 0.388 nan 8.370 nan 0.000 0.478 37 A N 0.448 123.290 122.820 0.037 0.000 1.968 37 A HA 0.065 4.384 4.320 -0.001 0.000 0.217 37 A C 2.329 179.952 177.584 0.065 0.000 1.169 37 A CA 1.735 53.796 52.037 0.039 0.000 0.638 37 A CB -0.936 18.080 19.000 0.026 0.000 0.812 37 A HN 0.280 nan 8.150 nan 0.000 0.446 38 G N -0.354 108.501 108.800 0.091 0.000 2.491 38 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 38 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 38 G C 1.488 176.551 174.900 0.272 0.000 1.180 38 G CA 1.498 46.707 45.100 0.181 0.000 0.774 38 G HN 0.325 nan 8.290 nan 0.000 0.562 39 M N -0.084 119.642 119.600 0.210 0.000 2.159 39 M HA -0.029 4.451 4.480 -0.001 0.000 0.263 39 M C 2.508 178.854 176.300 0.077 0.000 1.063 39 M CA 1.067 56.478 55.300 0.185 0.000 1.110 39 M CB -1.125 31.549 32.600 0.123 0.000 1.374 39 M HN 0.203 nan 8.290 nan 0.000 0.411 40 Q N -0.186 119.646 119.800 0.053 0.000 2.135 40 Q HA -0.121 4.218 4.340 -0.001 0.000 0.204 40 Q C 2.062 178.057 176.000 -0.009 0.000 0.981 40 Q CA 1.628 57.441 55.803 0.017 0.000 0.856 40 Q CB -0.409 28.340 28.738 0.018 0.000 0.902 40 Q HN 0.555 nan 8.270 nan 0.000 0.425 41 M N -0.496 119.099 119.600 -0.008 0.000 2.077 41 M HA -0.190 4.289 4.480 -0.001 0.000 0.261 41 M C 1.988 178.213 176.300 -0.126 0.000 1.070 41 M CA 1.693 56.967 55.300 -0.044 0.000 1.125 41 M CB -0.100 32.498 32.600 -0.005 0.000 1.339 41 M HN -0.007 nan 8.290 nan 0.000 0.409 42 K N 0.282 120.551 120.400 -0.219 0.000 2.097 42 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 42 K C 1.839 178.326 176.600 -0.188 0.000 1.049 42 K CA 1.388 57.461 56.287 -0.357 0.000 0.933 42 K CB -0.036 32.072 32.500 -0.652 0.000 0.717 42 K HN 0.395 nan 8.250 nan 0.000 0.442 43 K N 0.223 120.562 120.400 -0.103 0.000 2.015 43 K HA -0.177 4.142 4.320 -0.001 0.000 0.216 43 K C 2.014 178.580 176.600 -0.058 0.000 1.052 43 K CA 1.774 58.026 56.287 -0.059 0.000 0.937 43 K CB -0.348 32.136 32.500 -0.028 0.000 0.719 43 K HN -0.006 nan 8.250 nan 0.000 0.446 44 V N 1.579 121.461 119.914 -0.054 0.000 2.626 44 V HA -0.169 3.951 4.120 -0.001 0.000 0.252 44 V C 2.026 178.088 176.094 -0.054 0.000 1.067 44 V CA 1.293 63.567 62.300 -0.045 0.000 1.081 44 V CB -0.200 31.602 31.823 -0.034 0.000 0.686 44 V HN 0.294 nan 8.190 nan 0.000 0.468 45 L N -0.633 120.542 121.223 -0.080 0.000 2.156 45 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 45 L C 2.025 178.850 176.870 -0.076 0.000 1.095 45 L CA 1.231 56.020 54.840 -0.085 0.000 0.770 45 L CB -0.574 41.415 42.059 -0.118 0.000 0.914 45 L HN 0.319 nan 8.230 nan 0.000 0.439 46 D N -0.557 119.793 120.400 -0.082 0.000 2.378 46 D HA -0.108 4.531 4.640 -0.001 0.000 0.222 46 D C 2.132 178.405 176.300 -0.045 0.000 0.980 46 D CA 1.115 55.076 54.000 -0.064 0.000 0.907 46 D CB 0.083 40.844 40.800 -0.066 0.000 0.899 46 D HN 0.313 nan 8.370 nan 0.000 0.527 47 S N -0.529 115.147 115.700 -0.041 0.000 2.562 47 S HA 0.037 4.507 4.470 -0.001 0.000 0.221 47 S C 0.886 175.468 174.600 -0.029 0.000 0.975 47 S CA -0.277 57.906 58.200 -0.029 0.000 0.918 47 S CB -0.198 62.987 63.200 -0.026 0.000 0.772 47 S HN 0.105 nan 8.310 nan 0.000 0.531 48 L N 3.479 124.682 121.223 -0.033 0.000 2.326 48 L HA 0.410 4.749 4.340 -0.001 0.000 0.278 48 L C -1.978 174.877 176.870 -0.026 0.000 1.092 48 L CA -2.395 52.428 54.840 -0.029 0.000 0.810 48 L CB 0.289 42.328 42.059 -0.032 0.000 1.153 48 L HN 0.076 nan 8.230 nan 0.000 0.439 49 P HA -0.121 nan 4.420 nan 0.000 0.264 49 P C -0.145 177.144 177.300 -0.019 0.000 1.179 49 P CA 0.007 63.096 63.100 -0.018 0.000 0.763 49 P CB 1.001 32.693 31.700 -0.015 0.000 0.806 50 Q N 2.970 122.759 119.800 -0.017 0.000 2.084 50 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 50 Q C 1.731 177.721 176.000 -0.016 0.000 0.978 50 Q CA 2.678 58.471 55.803 -0.018 0.000 0.844 50 Q CB -1.058 27.672 28.738 -0.014 0.000 0.898 50 Q HN 0.507 nan 8.270 nan 0.000 0.426 51 T N -0.443 114.103 114.554 -0.014 0.000 2.915 51 T HA -0.087 4.263 4.350 -0.001 0.000 0.269 51 T C 1.706 176.397 174.700 -0.015 0.000 1.071 51 T CA 1.344 63.437 62.100 -0.013 0.000 1.132 51 T CB -0.483 68.379 68.868 -0.010 0.000 0.878 51 T HN 0.354 nan 8.240 nan 0.000 0.479 52 T N 1.969 116.513 114.554 -0.016 0.000 2.652 52 T HA -0.113 4.236 4.350 -0.001 0.000 0.267 52 T C 2.188 176.875 174.700 -0.022 0.000 1.039 52 T CA 1.185 63.274 62.100 -0.018 0.000 1.153 52 T CB -0.187 68.669 68.868 -0.019 0.000 0.863 52 T HN 0.377 nan 8.240 nan 0.000 0.428 53 R N 0.769 121.254 120.500 -0.025 0.000 2.083 53 R HA -0.097 4.243 4.340 -0.001 0.000 0.237 53 R C 2.603 178.887 176.300 -0.028 0.000 1.137 53 R CA 1.608 57.690 56.100 -0.030 0.000 0.951 53 R CB -0.239 30.040 30.300 -0.036 0.000 0.851 53 R HN 0.541 nan 8.270 nan 0.000 0.434 54 E N 0.119 120.306 120.200 -0.022 0.000 2.097 54 E HA -0.195 4.154 4.350 -0.001 0.000 0.196 54 E C 1.714 178.304 176.600 -0.017 0.000 1.000 54 E CA 1.088 57.478 56.400 -0.018 0.000 0.804 54 E CB -0.085 29.606 29.700 -0.014 0.000 0.740 54 E HN 0.339 nan 8.360 nan 0.000 0.454 55 N N 0.592 119.282 118.700 -0.017 0.000 2.216 55 N HA -0.068 4.672 4.740 -0.001 0.000 0.183 55 N C 1.930 177.429 175.510 -0.017 0.000 1.017 55 N CA 0.743 53.784 53.050 -0.015 0.000 0.861 55 N CB -0.100 38.380 38.487 -0.013 0.000 0.986 55 N HN 0.186 nan 8.380 nan 0.000 0.428 56 I N 0.454 121.011 120.570 -0.021 0.000 2.286 56 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 56 I C 2.256 178.356 176.117 -0.028 0.000 1.115 56 I CA 0.809 62.095 61.300 -0.025 0.000 1.392 56 I CB -0.115 37.866 38.000 -0.030 0.000 1.065 56 I HN 0.043 nan 8.210 nan 0.000 0.418 57 M N 1.019 120.602 119.600 -0.029 0.000 2.117 57 M HA -0.189 4.291 4.480 -0.001 0.000 0.262 57 M C 2.087 178.373 176.300 -0.023 0.000 1.065 57 M CA 1.919 57.200 55.300 -0.031 0.000 1.114 57 M CB -0.334 32.250 32.600 -0.028 0.000 1.361 57 M HN -0.065 nan 8.290 nan 0.000 0.408 58 K N -0.686 119.703 120.400 -0.017 0.000 2.057 58 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 58 K C 1.860 178.454 176.600 -0.010 0.000 1.050 58 K CA 1.480 57.760 56.287 -0.012 0.000 0.935 58 K CB -0.473 32.022 32.500 -0.009 0.000 0.715 58 K HN 0.304 nan 8.250 nan 0.000 0.439 59 L N 0.987 122.203 121.223 -0.012 0.000 2.056 59 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 59 L C 1.964 178.829 176.870 -0.009 0.000 1.078 59 L CA 1.833 56.668 54.840 -0.009 0.000 0.749 59 L CB -0.611 41.443 42.059 -0.008 0.000 0.901 59 L HN 0.099 nan 8.230 nan 0.000 0.433 60 T N -0.442 114.102 114.554 -0.017 0.000 2.652 60 T HA -0.236 4.113 4.350 -0.001 0.000 0.267 60 T C 1.688 176.381 174.700 -0.011 0.000 1.039 60 T CA 1.887 63.975 62.100 -0.019 0.000 1.153 60 T CB -0.289 68.552 68.868 -0.046 0.000 0.863 60 T HN 0.454 nan 8.240 nan 0.000 0.428 61 E N 0.643 120.835 120.200 -0.014 0.000 2.065 61 E HA -0.205 4.145 4.350 -0.001 0.000 0.201 61 E C 2.383 178.983 176.600 0.000 0.000 1.016 61 E CA 1.187 57.583 56.400 -0.007 0.000 0.818 61 E CB -0.122 29.574 29.700 -0.007 0.000 0.749 61 E HN 0.315 nan 8.360 nan 0.000 0.453 62 K N 0.707 121.107 120.400 0.000 0.000 2.063 62 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 62 K C 2.151 178.755 176.600 0.007 0.000 1.048 62 K CA 1.077 57.367 56.287 0.003 0.000 0.928 62 K CB -0.178 32.323 32.500 0.002 0.000 0.713 62 K HN 0.129 nan 8.250 nan 0.000 0.442 63 I N 1.046 121.621 120.570 0.008 0.000 2.118 63 I HA -0.308 3.861 4.170 -0.001 0.000 0.241 63 I C 2.342 178.470 176.117 0.019 0.000 1.070 63 I CA 1.610 62.918 61.300 0.013 0.000 1.327 63 I CB -0.461 37.549 38.000 0.017 0.000 1.034 63 I HN 0.076 nan 8.210 nan 0.000 0.405 64 V N -1.686 118.241 119.914 0.021 0.000 2.667 64 V HA -0.126 3.993 4.120 -0.001 0.000 0.252 64 V C 2.226 178.334 176.094 0.023 0.000 1.065 64 V CA 1.446 63.763 62.300 0.029 0.000 1.083 64 V CB -0.664 31.178 31.823 0.031 0.000 0.692 64 V HN 0.222 nan 8.190 nan 0.000 0.468 65 K N 1.131 121.541 120.400 0.017 0.000 2.365 65 K HA 0.249 4.568 4.320 -0.001 0.000 0.197 65 K C 1.345 177.953 176.600 0.013 0.000 1.042 65 K CA 0.449 56.744 56.287 0.014 0.000 0.987 65 K CB -0.293 32.213 32.500 0.011 0.000 0.779 65 K HN 0.533 nan 8.250 nan 0.000 0.484 66 S N 1.006 116.715 115.700 0.014 0.000 2.566 66 S HA 0.022 4.492 4.470 -0.001 0.000 0.280 66 S C -1.663 172.944 174.600 0.012 0.000 1.343 66 S CA -1.292 56.916 58.200 0.012 0.000 1.036 66 S CB 0.541 63.748 63.200 0.012 0.000 0.866 66 S HN 0.060 nan 8.310 nan 0.000 0.526 67 P HA -0.118 nan 4.420 nan 0.000 0.218 67 P C 1.425 178.731 177.300 0.010 0.000 1.148 67 P CA 0.811 63.916 63.100 0.010 0.000 0.822 67 P CB -0.029 31.676 31.700 0.008 0.000 0.784 68 L N -1.186 120.043 121.223 0.011 0.000 2.127 68 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 68 L C 2.558 179.437 176.870 0.014 0.000 1.089 68 L CA 1.500 56.347 54.840 0.011 0.000 0.757 68 L CB -1.868 40.198 42.059 0.011 0.000 0.899 68 L HN 0.137 nan 8.230 nan 0.000 0.434 69 C N -2.914 116.396 119.300 0.016 0.000 2.370 69 C HA 0.335 4.795 4.460 -0.001 0.000 0.348 69 C C 1.273 176.276 174.990 0.020 0.000 1.477 69 C CA -0.265 58.765 59.018 0.021 0.000 2.302 69 C CB 0.943 28.699 27.740 0.027 0.000 2.220 69 C HN 0.330 nan 8.230 nan 0.000 0.625 70 M N 0.000 119.612 119.600 0.020 0.000 2.572 70 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 70 M CA 0.000 55.311 55.300 0.019 0.000 0.988 70 M CB 0.000 32.613 32.600 0.021 0.000 1.302 70 M HN 0.000 nan 8.290 nan 0.000 0.411