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 2a18_1_C DATA FIRST_RESID 4 DATA SEQUENCE QSAVGSIETI GFPGILAAAD AMVKAGRITI VGYIRAGSAR FTLNIRGDVQ DATA SEQUENCE EVKTAMAAGI DAINRTEGAD VKTWVIIPRP HENVVAVLPI DFSPEVEPFR DATA SEQUENCE EAAE 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.049 176.000 0.082 0.000 1.003 4 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 4 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 5 S N 0.464 116.241 115.700 0.129 0.000 2.593 5 S HA 0.694 5.162 4.470 -0.004 0.000 0.269 5 S C 0.619 175.279 174.600 0.099 0.000 1.334 5 S CA -0.068 58.207 58.200 0.126 0.000 1.015 5 S CB 1.067 64.382 63.200 0.192 0.000 0.912 5 S HN 0.686 nan 8.310 nan 0.000 0.541 6 A N 0.970 123.837 122.820 0.079 0.000 2.448 6 A HA 0.483 4.801 4.320 -0.004 0.000 0.239 6 A C 0.148 177.757 177.584 0.042 0.000 1.080 6 A CA -0.365 51.707 52.037 0.059 0.000 0.779 6 A CB -0.039 18.996 19.000 0.058 0.000 1.026 6 A HN 1.524 nan 8.150 nan 0.000 0.499 7 V N 1.078 121.011 119.914 0.031 0.000 2.540 7 V HA 0.738 4.856 4.120 -0.004 0.000 0.302 7 V C 0.351 176.468 176.094 0.039 0.000 1.035 7 V CA 0.360 62.666 62.300 0.011 0.000 0.873 7 V CB 1.574 33.391 31.823 -0.010 0.000 0.992 7 V HN 1.369 nan 8.190 nan 0.000 0.428 8 G N 3.404 112.226 108.800 0.037 0.000 2.416 8 G HA2 0.611 4.569 3.960 -0.004 0.000 0.329 8 G HA3 0.611 4.569 3.960 -0.004 0.000 0.329 8 G C -0.996 173.944 174.900 0.067 0.000 1.173 8 G CA -0.433 44.710 45.100 0.073 0.000 0.929 8 G HN 0.979 nan 8.290 nan 0.000 0.475 9 S N 1.084 116.851 115.700 0.111 0.000 2.614 9 S HA 0.685 5.153 4.470 -0.004 0.000 0.288 9 S C -1.076 173.618 174.600 0.156 0.000 1.137 9 S CA -0.620 57.640 58.200 0.100 0.000 0.992 9 S CB 0.991 64.235 63.200 0.073 0.000 1.026 9 S HN 0.638 nan 8.310 nan 0.000 0.486 10 I N 3.336 123.981 120.570 0.125 0.000 2.647 10 I HA 0.594 4.762 4.170 -0.004 0.000 0.295 10 I C -0.984 175.204 176.117 0.118 0.000 1.078 10 I CA -0.437 60.951 61.300 0.147 0.000 1.048 10 I CB 1.891 39.941 38.000 0.083 0.000 1.239 10 I HN 0.716 nan 8.210 nan 0.000 0.421 11 E N 4.353 124.630 120.200 0.129 0.000 2.272 11 E HA 0.519 4.867 4.350 -0.004 0.000 0.269 11 E C -1.554 175.111 176.600 0.108 0.000 0.877 11 E CA -0.434 56.035 56.400 0.113 0.000 0.755 11 E CB 2.176 31.930 29.700 0.091 0.000 1.192 11 E HN 0.582 nan 8.360 nan 0.000 0.422 12 T N 2.856 117.481 114.554 0.118 0.000 2.865 12 T HA 0.452 4.799 4.350 -0.004 0.000 0.294 12 T C -1.039 173.744 174.700 0.138 0.000 1.119 12 T CA -0.683 61.480 62.100 0.105 0.000 1.007 12 T CB 1.003 69.914 68.868 0.071 0.000 1.225 12 T HN 0.500 nan 8.240 nan 0.000 0.515 13 I N 2.320 122.959 120.570 0.115 0.000 2.325 13 I HA 0.575 4.743 4.170 -0.004 0.000 0.291 13 I C 0.366 176.586 176.117 0.173 0.000 1.019 13 I CA 0.868 62.249 61.300 0.135 0.000 1.302 13 I CB -0.019 38.033 38.000 0.087 0.000 1.401 13 I HN 1.048 nan 8.210 nan 0.000 0.485 14 G N 5.211 114.188 108.800 0.295 0.000 2.719 14 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.686 14 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.686 14 G C -0.383 174.650 174.900 0.222 0.000 1.201 14 G CA -0.015 45.261 45.100 0.293 0.000 0.768 14 G HN 0.758 nan 8.290 nan 0.000 0.629 15 F N 3.124 122.977 119.950 -0.163 0.000 2.163 15 F HA 0.138 4.663 4.527 -0.004 0.000 0.297 15 F C 0.405 176.021 175.800 -0.306 0.000 1.094 15 F CA 2.138 59.770 58.000 -0.614 0.000 1.290 15 F CB -0.508 37.987 39.000 -0.842 0.000 1.017 15 F HN 0.398 nan 8.300 nan 0.000 0.483 16 P HA -0.149 nan 4.420 nan 0.000 0.216 16 P C 1.750 178.917 177.300 -0.222 0.000 1.153 16 P CA 2.224 65.236 63.100 -0.147 0.000 0.858 16 P CB -0.542 31.143 31.700 -0.026 0.000 0.789 17 G N -0.630 108.078 108.800 -0.154 0.000 2.422 17 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.218 17 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.218 17 G C 1.490 176.277 174.900 -0.189 0.000 1.146 17 G CA 0.426 45.450 45.100 -0.125 0.000 0.769 17 G HN 0.219 nan 8.290 nan 0.000 0.547 18 I N 0.062 120.456 120.570 -0.294 0.000 2.439 18 I HA 0.053 4.221 4.170 -0.004 0.000 0.251 18 I C 2.352 178.197 176.117 -0.454 0.000 1.139 18 I CA 0.355 61.462 61.300 -0.322 0.000 1.438 18 I CB -0.047 37.792 38.000 -0.269 0.000 1.085 18 I HN 0.154 nan 8.210 nan 0.000 0.427 19 L N 0.731 121.553 121.223 -0.669 0.000 2.017 19 L HA -0.077 4.261 4.340 -0.004 0.000 0.208 19 L C 2.470 179.164 176.870 -0.294 0.000 1.073 19 L CA 2.259 56.773 54.840 -0.544 0.000 0.745 19 L CB -1.146 40.574 42.059 -0.566 0.000 0.894 19 L HN 0.211 nan 8.230 nan 0.000 0.432 20 A N -0.344 122.334 122.820 -0.237 0.000 1.902 20 A HA -0.092 4.226 4.320 -0.004 0.000 0.217 20 A C 2.464 179.964 177.584 -0.139 0.000 1.181 20 A CA 1.920 53.864 52.037 -0.155 0.000 0.623 20 A CB -1.242 17.685 19.000 -0.122 0.000 0.818 20 A HN 0.603 nan 8.150 nan 0.000 0.443 21 A N -0.073 122.659 122.820 -0.147 0.000 1.877 21 A HA 0.141 4.459 4.320 -0.004 0.000 0.216 21 A C 2.543 180.054 177.584 -0.123 0.000 1.186 21 A CA 2.249 54.213 52.037 -0.122 0.000 0.620 21 A CB -1.166 17.770 19.000 -0.106 0.000 0.822 21 A HN 1.110 nan 8.150 nan 0.000 0.443 22 A N -0.041 122.688 122.820 -0.152 0.000 1.873 22 A HA -0.286 4.032 4.320 -0.004 0.000 0.218 22 A C 1.881 179.389 177.584 -0.127 0.000 1.193 22 A CA 2.447 54.398 52.037 -0.144 0.000 0.629 22 A CB -0.912 17.976 19.000 -0.187 0.000 0.826 22 A HN 0.561 nan 8.150 nan 0.000 0.447 23 D N -0.885 119.437 120.400 -0.130 0.000 2.144 23 D HA 0.036 4.674 4.640 -0.004 0.000 0.200 23 D C 2.031 178.280 176.300 -0.085 0.000 0.978 23 D CA 1.466 55.402 54.000 -0.106 0.000 0.833 23 D CB -0.170 40.570 40.800 -0.100 0.000 0.961 23 D HN 0.360 nan 8.370 nan 0.000 0.470 24 A N -0.139 122.630 122.820 -0.086 0.000 1.898 24 A HA -0.113 4.205 4.320 -0.004 0.000 0.216 24 A C 2.254 179.797 177.584 -0.068 0.000 1.181 24 A CA 1.303 53.297 52.037 -0.073 0.000 0.620 24 A CB -0.559 18.394 19.000 -0.078 0.000 0.819 24 A HN 0.263 nan 8.150 nan 0.000 0.442 25 M N -1.165 118.389 119.600 -0.075 0.000 2.067 25 M HA -0.120 4.358 4.480 -0.004 0.000 0.260 25 M C 2.143 178.413 176.300 -0.050 0.000 1.069 25 M CA 1.671 56.932 55.300 -0.065 0.000 1.117 25 M CB -0.438 32.121 32.600 -0.067 0.000 1.334 25 M HN 0.272 nan 8.290 nan 0.000 0.407 26 V N 0.273 120.153 119.914 -0.058 0.000 2.809 26 V HA -0.209 3.909 4.120 -0.004 0.000 0.256 26 V C 1.974 178.051 176.094 -0.028 0.000 1.080 26 V CA 1.816 64.089 62.300 -0.046 0.000 1.102 26 V CB -0.371 31.402 31.823 -0.083 0.000 0.705 26 V HN 0.420 nan 8.190 nan 0.000 0.475 27 K N -0.281 120.097 120.400 -0.036 0.000 2.186 27 K HA 0.149 4.466 4.320 -0.004 0.000 0.202 27 K C 2.147 178.736 176.600 -0.020 0.000 1.052 27 K CA 1.110 57.383 56.287 -0.024 0.000 0.965 27 K CB -0.184 32.298 32.500 -0.030 0.000 0.746 27 K HN 0.514 nan 8.250 nan 0.000 0.457 28 A N 1.111 123.914 122.820 -0.028 0.000 1.935 28 A HA 0.131 4.449 4.320 -0.004 0.000 0.214 28 A C 1.121 178.695 177.584 -0.017 0.000 1.178 28 A CA 1.104 53.126 52.037 -0.026 0.000 0.640 28 A CB -0.082 18.895 19.000 -0.039 0.000 0.825 28 A HN 0.307 nan 8.150 nan 0.000 0.447 29 G N -1.319 107.474 108.800 -0.013 0.000 2.569 29 G HA2 0.519 4.476 3.960 -0.004 0.000 0.300 29 G HA3 0.519 4.476 3.960 -0.004 0.000 0.300 29 G C -0.617 174.292 174.900 0.015 0.000 1.269 29 G CA -0.968 44.132 45.100 -0.000 0.000 0.959 29 G HN 0.211 nan 8.290 nan 0.000 0.478 30 R N 0.456 120.971 120.500 0.026 0.000 3.710 30 R HA 0.241 4.579 4.340 -0.004 0.000 0.201 30 R C -0.291 176.046 176.300 0.061 0.000 1.641 30 R CA -0.019 56.106 56.100 0.043 0.000 1.390 30 R CB -0.590 29.734 30.300 0.039 0.000 1.341 30 R HN 0.492 nan 8.270 nan 0.000 0.728 31 I N -3.207 117.400 120.570 0.062 0.000 3.002 31 I HA 0.532 4.699 4.170 -0.004 0.000 0.310 31 I C -0.370 175.809 176.117 0.104 0.000 1.087 31 I CA -0.728 60.620 61.300 0.080 0.000 1.017 31 I CB 2.376 40.401 38.000 0.042 0.000 1.226 31 I HN -0.144 nan 8.210 nan 0.000 0.443 32 T N 4.010 118.648 114.554 0.140 0.000 2.792 32 T HA 0.602 4.949 4.350 -0.004 0.000 0.280 32 T C -0.078 174.652 174.700 0.049 0.000 0.990 32 T CA -0.167 62.029 62.100 0.161 0.000 0.960 32 T CB 0.814 69.909 68.868 0.379 0.000 0.939 32 T HN 0.456 nan 8.240 nan 0.000 0.439 33 I N 3.805 124.367 120.570 -0.012 0.000 2.436 33 I HA 0.064 4.232 4.170 -0.004 0.000 0.289 33 I C 1.568 177.677 176.117 -0.013 0.000 1.083 33 I CA -0.137 61.139 61.300 -0.040 0.000 1.372 33 I CB 0.906 38.853 38.000 -0.087 0.000 1.408 33 I HN 0.542 nan 8.210 nan 0.000 0.516 34 V N 2.950 122.844 119.914 -0.034 0.000 3.431 34 V HA 0.601 4.718 4.120 -0.004 0.000 0.253 34 V C 0.777 176.882 176.094 0.018 0.000 1.184 34 V CA 0.647 62.924 62.300 -0.038 0.000 1.104 34 V CB -0.244 31.467 31.823 -0.187 0.000 0.799 34 V HN 0.875 nan 8.190 nan 0.000 0.462 35 G N -0.290 108.539 108.800 0.048 0.000 2.322 35 G HA2 0.505 4.463 3.960 -0.004 0.000 0.295 35 G HA3 0.505 4.463 3.960 -0.004 0.000 0.295 35 G C -1.801 173.216 174.900 0.195 0.000 1.369 35 G CA -0.243 44.927 45.100 0.117 0.000 0.821 35 G HN 0.919 nan 8.290 nan 0.000 0.536 36 Y N -1.228 119.105 120.300 0.056 0.000 2.581 36 Y HA 0.863 5.411 4.550 -0.003 0.000 0.345 36 Y C -1.039 174.934 175.900 0.122 0.000 1.036 36 Y CA -1.643 56.514 58.100 0.095 0.000 1.042 36 Y CB 1.766 40.305 38.460 0.132 0.000 1.289 36 Y HN 0.544 nan 8.280 nan 0.000 0.471 37 I N 3.186 123.752 120.570 -0.008 0.000 2.465 37 I HA 0.442 4.610 4.170 -0.004 0.000 0.291 37 I C -0.540 175.571 176.117 -0.010 0.000 1.014 37 I CA -1.049 60.172 61.300 -0.132 0.000 1.093 37 I CB 2.131 40.096 38.000 -0.058 0.000 1.267 37 I HN 0.675 nan 8.210 nan 0.000 0.431 38 R N 4.645 125.066 120.500 -0.132 0.000 2.248 38 R HA 0.442 4.780 4.340 -0.004 0.000 0.337 38 R C 0.605 176.750 176.300 -0.259 0.000 1.106 38 R CA -0.007 55.946 56.100 -0.245 0.000 0.959 38 R CB 0.862 31.103 30.300 -0.098 0.000 1.075 38 R HN 0.886 nan 8.270 nan 0.000 0.480 39 A N 3.481 126.122 122.820 -0.300 0.000 2.169 39 A HA 0.279 4.597 4.320 -0.004 0.000 0.212 39 A C 0.844 178.331 177.584 -0.163 0.000 1.153 39 A CA 0.663 52.595 52.037 -0.175 0.000 0.756 39 A CB -0.054 18.876 19.000 -0.117 0.000 0.813 39 A HN 0.966 nan 8.150 nan 0.000 0.471 40 G N -2.195 106.473 108.800 -0.220 0.000 2.663 40 G HA2 0.220 4.178 3.960 -0.004 0.000 0.686 40 G HA3 0.220 4.178 3.960 -0.004 0.000 0.686 40 G C 0.243 175.066 174.900 -0.129 0.000 1.246 40 G CA -0.206 44.805 45.100 -0.149 0.000 0.795 40 G HN 1.386 nan 8.290 nan 0.000 0.627 41 S N -1.285 114.364 115.700 -0.084 0.000 3.587 41 S HA 0.090 4.558 4.470 -0.004 0.000 0.337 41 S C 2.087 176.663 174.600 -0.039 0.000 1.119 41 S CA 1.815 59.987 58.200 -0.047 0.000 0.976 41 S CB -1.514 61.667 63.200 -0.032 0.000 0.922 41 S HN 2.774 nan 8.310 nan 0.000 0.503 42 A N -1.301 121.478 122.820 -0.069 0.000 2.861 42 A HA -0.282 4.036 4.320 -0.004 0.000 0.261 42 A C 0.468 178.051 177.584 -0.002 0.000 1.351 42 A CA 1.897 53.936 52.037 0.003 0.000 0.904 42 A CB -1.368 17.696 19.000 0.107 0.000 1.076 42 A HN 0.712 nan 8.150 nan 0.000 0.729 43 R N -1.545 118.865 120.500 -0.151 0.000 2.404 43 R HA 0.690 5.028 4.340 -0.004 0.000 0.291 43 R C -0.792 175.337 176.300 -0.284 0.000 1.025 43 R CA -0.199 55.857 56.100 -0.074 0.000 0.991 43 R CB 0.561 30.840 30.300 -0.035 0.000 1.053 43 R HN 0.303 nan 8.270 nan 0.000 0.479 44 F N -0.070 119.941 119.950 0.102 0.000 2.540 44 F HA 0.333 4.858 4.527 -0.003 0.000 0.317 44 F C 0.119 175.982 175.800 0.104 0.000 1.104 44 F CA -0.650 57.437 58.000 0.145 0.000 0.913 44 F CB 2.487 41.613 39.000 0.210 0.000 1.170 44 F HN 0.312 nan 8.300 nan 0.000 0.450 45 T N 4.037 118.752 114.554 0.268 0.000 2.859 45 T HA 0.620 4.968 4.350 -0.004 0.000 0.281 45 T C -1.235 173.587 174.700 0.203 0.000 1.005 45 T CA -0.514 61.690 62.100 0.173 0.000 1.025 45 T CB 1.641 70.564 68.868 0.093 0.000 0.977 45 T HN 0.373 nan 8.240 nan 0.000 0.458 46 L N 3.374 124.677 121.223 0.135 0.000 2.341 46 L HA 0.545 4.883 4.340 -0.004 0.000 0.278 46 L C -0.912 175.998 176.870 0.067 0.000 1.005 46 L CA -0.399 54.506 54.840 0.107 0.000 0.818 46 L CB 1.449 43.535 42.059 0.046 0.000 1.259 46 L HN 0.624 nan 8.230 nan 0.000 0.418 47 N N 5.410 124.141 118.700 0.052 0.000 2.342 47 N HA 0.729 5.467 4.740 -0.004 0.000 0.293 47 N C -1.140 174.360 175.510 -0.017 0.000 1.026 47 N CA -0.648 52.411 53.050 0.014 0.000 0.857 47 N CB 1.828 40.314 38.487 -0.001 0.000 1.256 47 N HN 0.587 nan 8.380 nan 0.000 0.484 48 I N -1.909 118.645 120.570 -0.027 0.000 2.892 48 I HA 0.697 4.865 4.170 -0.004 0.000 0.306 48 I C -0.897 175.181 176.117 -0.065 0.000 1.078 48 I CA -0.965 60.309 61.300 -0.042 0.000 1.032 48 I CB 1.914 39.904 38.000 -0.016 0.000 1.229 48 I HN 0.203 nan 8.210 nan 0.000 0.435 49 R N 2.711 123.166 120.500 -0.074 0.000 2.795 49 R HA 0.918 5.256 4.340 -0.004 0.000 0.275 49 R C -0.395 175.971 176.300 0.109 0.000 0.981 49 R CA -0.755 55.315 56.100 -0.051 0.000 0.917 49 R CB 1.772 31.860 30.300 -0.353 0.000 1.202 49 R HN 1.165 nan 8.270 nan 0.000 0.469 50 G N 0.393 109.280 108.800 0.144 0.000 2.341 50 G HA2 0.012 3.970 3.960 -0.004 0.000 0.293 50 G HA3 0.012 3.970 3.960 -0.004 0.000 0.293 50 G C -1.733 173.230 174.900 0.104 0.000 1.298 50 G CA -0.945 44.243 45.100 0.147 0.000 0.868 50 G HN 0.543 nan 8.290 nan 0.000 0.540 51 D N -0.901 119.548 120.400 0.082 0.000 2.472 51 D HA 0.218 4.856 4.640 -0.004 0.000 0.237 51 D C 1.668 178.000 176.300 0.053 0.000 1.141 51 D CA 0.597 54.633 54.000 0.060 0.000 0.875 51 D CB 1.646 42.474 40.800 0.046 0.000 1.192 51 D HN 0.677 nan 8.370 nan 0.000 0.450 52 V N 3.285 123.228 119.914 0.049 0.000 2.317 52 V HA -0.284 3.834 4.120 -0.004 0.000 0.251 52 V C 1.812 177.931 176.094 0.041 0.000 1.065 52 V CA 1.932 64.260 62.300 0.047 0.000 1.049 52 V CB -0.411 31.439 31.823 0.046 0.000 0.651 52 V HN 0.660 nan 8.190 nan 0.000 0.450 53 Q N -0.897 118.923 119.800 0.034 0.000 2.123 53 Q HA -0.131 4.207 4.340 -0.004 0.000 0.199 53 Q C 2.206 178.217 176.000 0.019 0.000 0.966 53 Q CA 1.337 57.155 55.803 0.025 0.000 0.845 53 Q CB -0.299 28.452 28.738 0.021 0.000 0.907 53 Q HN 0.680 nan 8.270 nan 0.000 0.439 54 E N 0.402 120.617 120.200 0.024 0.000 2.107 54 E HA -0.078 4.269 4.350 -0.004 0.000 0.191 54 E C 2.260 178.869 176.600 0.015 0.000 0.982 54 E CA 0.612 57.024 56.400 0.020 0.000 0.809 54 E CB -0.113 29.606 29.700 0.031 0.000 0.756 54 E HN 0.122 nan 8.360 nan 0.000 0.459 55 V N 1.739 121.668 119.914 0.025 0.000 2.407 55 V HA -0.237 3.881 4.120 -0.004 0.000 0.248 55 V C 2.300 178.396 176.094 0.004 0.000 1.055 55 V CA 1.628 63.941 62.300 0.021 0.000 1.049 55 V CB -0.387 31.460 31.823 0.041 0.000 0.662 55 V HN 0.199 nan 8.190 nan 0.000 0.455 56 K N -0.183 120.223 120.400 0.011 0.000 2.026 56 K HA -0.156 4.162 4.320 -0.004 0.000 0.208 56 K C 2.268 178.840 176.600 -0.047 0.000 1.048 56 K CA 1.941 58.224 56.287 -0.008 0.000 0.929 56 K CB -0.460 32.049 32.500 0.016 0.000 0.713 56 K HN 0.468 nan 8.250 nan 0.000 0.439 57 T N 1.052 115.587 114.554 -0.032 0.000 2.708 57 T HA -0.155 4.193 4.350 -0.004 0.000 0.266 57 T C 1.983 176.647 174.700 -0.060 0.000 1.037 57 T CA 1.409 63.484 62.100 -0.042 0.000 1.146 57 T CB -0.273 68.581 68.868 -0.023 0.000 0.865 57 T HN 0.325 nan 8.240 nan 0.000 0.435 58 A N 1.353 124.142 122.820 -0.051 0.000 1.902 58 A HA -0.100 4.217 4.320 -0.004 0.000 0.217 58 A C 2.265 179.789 177.584 -0.099 0.000 1.181 58 A CA 1.964 53.964 52.037 -0.060 0.000 0.623 58 A CB -0.711 18.266 19.000 -0.038 0.000 0.818 58 A HN 0.407 nan 8.150 nan 0.000 0.443 59 M N 0.281 119.808 119.600 -0.123 0.000 2.108 59 M HA -0.068 4.410 4.480 -0.004 0.000 0.261 59 M C 2.165 178.286 176.300 -0.298 0.000 1.066 59 M CA 1.771 56.940 55.300 -0.219 0.000 1.107 59 M CB -0.687 31.756 32.600 -0.262 0.000 1.356 59 M HN 0.389 nan 8.290 nan 0.000 0.406 60 A N -0.402 122.270 122.820 -0.247 0.000 1.908 60 A HA -0.007 4.311 4.320 -0.004 0.000 0.218 60 A C 2.359 179.843 177.584 -0.166 0.000 1.181 60 A CA 2.199 54.104 52.037 -0.220 0.000 0.627 60 A CB -1.444 17.467 19.000 -0.149 0.000 0.818 60 A HN 0.645 nan 8.150 nan 0.000 0.445 61 A N -0.628 122.115 122.820 -0.128 0.000 1.930 61 A HA 0.186 4.504 4.320 -0.004 0.000 0.217 61 A C 2.385 179.903 177.584 -0.110 0.000 1.175 61 A CA 1.794 53.770 52.037 -0.101 0.000 0.627 61 A CB -1.295 17.657 19.000 -0.079 0.000 0.815 61 A HN 0.695 nan 8.150 nan 0.000 0.443 62 G N 0.254 108.977 108.800 -0.129 0.000 2.433 62 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.216 62 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.216 62 G C 1.526 176.345 174.900 -0.136 0.000 1.186 62 G CA 1.139 46.163 45.100 -0.126 0.000 0.779 62 G HN 0.456 nan 8.290 nan 0.000 0.543 63 I N 0.658 121.114 120.570 -0.190 0.000 2.163 63 I HA -0.199 3.969 4.170 -0.004 0.000 0.243 63 I C 2.499 178.545 176.117 -0.119 0.000 1.085 63 I CA 1.498 62.688 61.300 -0.184 0.000 1.347 63 I CB -0.198 37.627 38.000 -0.291 0.000 1.044 63 I HN 0.148 nan 8.210 nan 0.000 0.408 64 D N 0.891 121.222 120.400 -0.114 0.000 2.097 64 D HA -0.185 4.452 4.640 -0.004 0.000 0.195 64 D C 2.214 178.473 176.300 -0.069 0.000 0.989 64 D CA 1.668 55.619 54.000 -0.081 0.000 0.827 64 D CB 0.179 40.933 40.800 -0.077 0.000 0.966 64 D HN 0.351 nan 8.370 nan 0.000 0.456 65 A N 0.729 123.503 122.820 -0.076 0.000 1.902 65 A HA -0.139 4.178 4.320 -0.004 0.000 0.217 65 A C 2.470 180.015 177.584 -0.066 0.000 1.181 65 A CA 0.965 52.960 52.037 -0.071 0.000 0.623 65 A CB -0.674 18.277 19.000 -0.081 0.000 0.818 65 A HN 0.308 nan 8.150 nan 0.000 0.443 66 I N 0.025 120.554 120.570 -0.068 0.000 2.252 66 I HA -0.249 3.919 4.170 -0.004 0.000 0.245 66 I C 2.058 178.154 176.117 -0.036 0.000 1.102 66 I CA 1.112 62.381 61.300 -0.052 0.000 1.385 66 I CB -0.471 37.503 38.000 -0.044 0.000 1.064 66 I HN 0.282 nan 8.210 nan 0.000 0.414 67 N N 1.145 119.823 118.700 -0.037 0.000 2.149 67 N HA -0.165 4.572 4.740 -0.004 0.000 0.188 67 N C 1.853 177.349 175.510 -0.024 0.000 1.019 67 N CA 1.297 54.332 53.050 -0.025 0.000 0.857 67 N CB -0.321 38.150 38.487 -0.028 0.000 0.997 67 N HN 0.373 nan 8.380 nan 0.000 0.426 68 R N -0.214 120.267 120.500 -0.031 0.000 2.236 68 R HA 0.089 4.427 4.340 -0.004 0.000 0.208 68 R C 0.163 176.447 176.300 -0.027 0.000 1.036 68 R CA 0.447 56.530 56.100 -0.028 0.000 1.001 68 R CB -0.061 30.219 30.300 -0.033 0.000 0.896 68 R HN 0.038 nan 8.270 nan 0.000 0.464 69 T N 1.560 116.095 114.554 -0.031 0.000 2.794 69 T HA 0.041 4.389 4.350 -0.004 0.000 0.296 69 T C -0.143 174.547 174.700 -0.017 0.000 0.949 69 T CA -0.291 61.791 62.100 -0.030 0.000 1.101 69 T CB 1.254 70.096 68.868 -0.043 0.000 0.905 69 T HN 0.020 nan 8.240 nan 0.000 0.516 70 E N 1.988 122.181 120.200 -0.013 0.000 2.480 70 E HA 0.310 4.657 4.350 -0.004 0.000 0.258 70 E C 1.353 177.955 176.600 0.003 0.000 0.984 70 E CA 1.327 57.725 56.400 -0.004 0.000 0.930 70 E CB -0.320 29.379 29.700 -0.002 0.000 0.936 70 E HN 0.863 nan 8.360 nan 0.000 0.466 71 G N 2.541 111.346 108.800 0.008 0.000 2.162 71 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.260 71 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.260 71 G C 0.204 175.118 174.900 0.023 0.000 0.976 71 G CA 0.226 45.336 45.100 0.018 0.000 0.655 71 G HN 0.869 nan 8.290 nan 0.000 0.533 72 A N -0.207 122.621 122.820 0.014 0.000 2.324 72 A HA 0.731 5.049 4.320 -0.004 0.000 0.330 72 A C -0.559 177.036 177.584 0.017 0.000 1.165 72 A CA -0.364 51.683 52.037 0.017 0.000 0.813 72 A CB 1.212 20.211 19.000 -0.002 0.000 1.197 72 A HN 0.179 nan 8.150 nan 0.000 0.484 73 D N 1.052 121.469 120.400 0.029 0.000 2.879 73 D HA 0.344 4.982 4.640 -0.004 0.000 0.236 73 D C -0.771 175.556 176.300 0.045 0.000 1.171 73 D CA -0.239 53.780 54.000 0.032 0.000 0.868 73 D CB 2.134 42.955 40.800 0.036 0.000 1.598 73 D HN 0.221 nan 8.370 nan 0.000 0.497 74 V N 3.440 123.383 119.914 0.048 0.000 2.479 74 V HA 0.019 4.137 4.120 -0.004 0.000 0.281 74 V C 1.583 177.739 176.094 0.103 0.000 1.031 74 V CA 0.215 62.563 62.300 0.079 0.000 1.038 74 V CB 0.894 32.768 31.823 0.086 0.000 0.981 74 V HN 0.380 nan 8.190 nan 0.000 0.478 75 K N 2.134 122.597 120.400 0.104 0.000 2.202 75 K HA 0.170 4.488 4.320 -0.004 0.000 0.201 75 K C 0.769 177.426 176.600 0.094 0.000 1.051 75 K CA 0.691 57.029 56.287 0.085 0.000 0.977 75 K CB 0.604 33.142 32.500 0.064 0.000 0.792 75 K HN 0.717 nan 8.250 nan 0.000 0.469 76 T N 0.221 114.855 114.554 0.132 0.000 2.977 76 T HA 0.451 4.799 4.350 -0.004 0.000 0.345 76 T C -2.261 172.566 174.700 0.212 0.000 1.562 76 T CA -0.904 61.254 62.100 0.098 0.000 1.090 76 T CB 0.927 69.806 68.868 0.019 0.000 1.383 76 T HN 0.271 nan 8.240 nan 0.000 0.484 77 W N 3.055 124.357 121.300 0.003 0.000 3.146 77 W HA 0.795 5.453 4.660 -0.002 0.000 0.319 77 W C -2.535 173.984 176.519 0.000 0.000 1.258 77 W CA -0.948 56.398 57.345 0.002 0.000 1.189 77 W CB 0.472 29.932 29.460 0.000 0.000 1.412 77 W HN 0.697 nan 8.180 nan 0.000 0.567 78 V N 2.432 122.475 119.914 0.215 0.000 3.204 78 V HA 0.645 4.763 4.120 -0.004 0.000 0.298 78 V C -1.405 174.831 176.094 0.237 0.000 1.328 78 V CA -1.055 61.264 62.300 0.032 0.000 1.035 78 V CB 2.644 34.424 31.823 -0.072 0.000 1.095 78 V HN 0.542 nan 8.190 nan 0.000 0.442 79 I N 5.476 126.157 120.570 0.185 0.000 2.466 79 I HA 0.511 4.679 4.170 -0.004 0.000 0.289 79 I C -0.993 175.173 176.117 0.082 0.000 1.026 79 I CA -0.593 60.804 61.300 0.162 0.000 1.078 79 I CB 1.914 40.041 38.000 0.212 0.000 1.249 79 I HN 0.315 nan 8.210 nan 0.000 0.429 80 I N 8.277 128.884 120.570 0.062 0.000 2.354 80 I HA 0.279 4.447 4.170 -0.004 0.000 0.286 80 I C -1.796 174.349 176.117 0.048 0.000 1.007 80 I CA -2.247 59.078 61.300 0.043 0.000 1.167 80 I CB 1.170 39.190 38.000 0.032 0.000 1.320 80 I HN 0.263 nan 8.210 nan 0.000 0.458 81 P HA -0.078 nan 4.420 nan 0.000 0.215 81 P C 0.281 177.609 177.300 0.046 0.000 1.157 81 P CA 1.411 64.540 63.100 0.047 0.000 0.868 81 P CB 0.318 32.043 31.700 0.042 0.000 0.788 82 R N -0.998 119.529 120.500 0.045 0.000 2.639 82 R HA 0.290 4.628 4.340 -0.004 0.000 0.273 82 R C -2.631 173.699 176.300 0.051 0.000 1.732 82 R CA -1.582 54.545 56.100 0.045 0.000 1.586 82 R CB 0.376 30.699 30.300 0.038 0.000 1.263 82 R HN 0.211 nan 8.270 nan 0.000 0.615 83 P HA 0.005 nan 4.420 nan 0.000 0.267 83 P C 0.049 177.399 177.300 0.084 0.000 1.205 83 P CA 0.029 63.169 63.100 0.067 0.000 0.765 83 P CB 0.641 32.370 31.700 0.048 0.000 0.828 84 H N 2.780 121.859 119.070 0.015 0.000 2.929 84 H HA -0.018 4.537 4.556 -0.003 0.000 0.358 84 H C 1.141 176.480 175.328 0.018 0.000 1.111 84 H CA 0.803 56.860 56.048 0.015 0.000 1.409 84 H CB 0.850 30.618 29.762 0.010 0.000 1.373 84 H HN 0.505 nan 8.280 nan 0.000 0.610 85 E N 2.773 122.851 120.200 -0.204 0.000 2.153 85 E HA -0.220 4.128 4.350 -0.004 0.000 0.194 85 E C 1.805 178.476 176.600 0.119 0.000 0.988 85 E CA 0.924 57.298 56.400 -0.043 0.000 0.811 85 E CB 0.028 29.652 29.700 -0.126 0.000 0.746 85 E HN 0.685 nan 8.360 nan 0.000 0.466 86 N N 0.287 119.197 118.700 0.350 0.000 2.166 86 N HA -0.148 4.589 4.740 -0.004 0.000 0.186 86 N C 1.793 177.377 175.510 0.125 0.000 1.019 86 N CA 0.726 53.909 53.050 0.223 0.000 0.856 86 N CB 0.268 38.870 38.487 0.193 0.000 0.993 86 N HN -0.053 nan 8.380 nan 0.000 0.426 87 V N 0.336 120.334 119.914 0.141 0.000 2.323 87 V HA -0.157 3.961 4.120 -0.004 0.000 0.244 87 V C 2.285 178.409 176.094 0.050 0.000 1.041 87 V CA 1.104 63.446 62.300 0.071 0.000 1.025 87 V CB -0.399 31.466 31.823 0.070 0.000 0.656 87 V HN 0.164 nan 8.190 nan 0.000 0.451 88 V N 0.546 120.494 119.914 0.057 0.000 2.392 88 V HA -0.277 3.841 4.120 -0.004 0.000 0.249 88 V C 2.656 178.768 176.094 0.031 0.000 1.059 88 V CA 2.118 64.438 62.300 0.034 0.000 1.051 88 V CB -1.125 30.721 31.823 0.039 0.000 0.658 88 V HN 0.561 nan 8.190 nan 0.000 0.455 89 A N -0.645 122.200 122.820 0.042 0.000 1.898 89 A HA -0.073 4.245 4.320 -0.004 0.000 0.214 89 A C 2.336 179.935 177.584 0.025 0.000 1.183 89 A CA 1.744 53.803 52.037 0.036 0.000 0.622 89 A CB -0.427 18.598 19.000 0.041 0.000 0.824 89 A HN 0.321 nan 8.150 nan 0.000 0.444 90 V N 0.173 120.101 119.914 0.024 0.000 2.446 90 V HA 0.050 4.168 4.120 -0.004 0.000 0.244 90 V C 1.114 177.211 176.094 0.004 0.000 1.039 90 V CA 0.712 63.020 62.300 0.013 0.000 1.045 90 V CB -0.528 31.302 31.823 0.011 0.000 0.681 90 V HN 0.391 nan 8.190 nan 0.000 0.459 91 L N 1.841 123.066 121.223 0.004 0.000 2.399 91 L HA 0.317 4.655 4.340 -0.004 0.000 0.266 91 L C -1.929 174.936 176.870 -0.010 0.000 1.114 91 L CA -1.555 53.282 54.840 -0.005 0.000 0.804 91 L CB 0.640 42.696 42.059 -0.005 0.000 1.146 91 L HN 0.098 nan 8.230 nan 0.000 0.451 92 P HA 0.083 nan 4.420 nan 0.000 0.226 92 P C 0.379 177.660 177.300 -0.032 0.000 1.783 92 P CA 0.261 63.349 63.100 -0.021 0.000 0.980 92 P CB -0.432 31.252 31.700 -0.026 0.000 1.967 93 I N -3.783 116.761 120.570 -0.044 0.000 4.154 93 I HA 0.395 4.563 4.170 -0.004 0.000 0.334 93 I C 0.095 176.119 176.117 -0.155 0.000 1.371 93 I CA -0.402 60.847 61.300 -0.085 0.000 1.110 93 I CB 0.187 38.149 38.000 -0.064 0.000 1.085 93 I HN -0.187 nan 8.210 nan 0.000 0.398 94 D N 1.353 121.694 120.400 -0.099 0.000 2.329 94 D HA 0.321 4.959 4.640 -0.004 0.000 0.246 94 D C -0.294 175.936 176.300 -0.117 0.000 1.111 94 D CA -0.181 53.766 54.000 -0.088 0.000 0.941 94 D CB 0.843 41.659 40.800 0.027 0.000 1.169 94 D HN 0.009 nan 8.370 nan 0.000 0.441 95 F N 0.702 120.678 119.950 0.042 0.000 2.506 95 F HA 0.209 4.734 4.527 -0.003 0.000 0.351 95 F C 1.311 177.140 175.800 0.049 0.000 1.136 95 F CA -0.004 58.027 58.000 0.051 0.000 1.298 95 F CB 0.670 39.698 39.000 0.047 0.000 1.145 95 F HN 0.164 nan 8.300 nan 0.000 0.593 96 S N 1.434 117.286 115.700 0.253 0.000 2.634 96 S HA 0.537 5.005 4.470 -0.004 0.000 0.296 96 S C -2.349 172.345 174.600 0.157 0.000 1.104 96 S CA -1.517 56.781 58.200 0.165 0.000 0.920 96 S CB 2.094 65.367 63.200 0.121 0.000 1.111 96 S HN 0.256 nan 8.310 nan 0.000 0.493 97 P HA -0.031 nan 4.420 nan 0.000 0.219 97 P C 1.005 178.359 177.300 0.089 0.000 1.146 97 P CA 1.062 64.209 63.100 0.078 0.000 0.808 97 P CB 0.029 31.760 31.700 0.052 0.000 0.779 98 E N -0.499 119.771 120.200 0.118 0.000 2.118 98 E HA -0.118 4.230 4.350 -0.004 0.000 0.195 98 E C 1.451 178.198 176.600 0.245 0.000 0.992 98 E CA 1.536 58.027 56.400 0.151 0.000 0.804 98 E CB -0.249 29.542 29.700 0.151 0.000 0.741 98 E HN 0.226 nan 8.360 nan 0.000 0.458 99 V N -1.677 118.406 119.914 0.282 0.000 3.444 99 V HA 0.140 4.258 4.120 -0.004 0.000 0.308 99 V C 1.552 177.849 176.094 0.338 0.000 1.371 99 V CA 0.253 62.834 62.300 0.469 0.000 1.141 99 V CB 0.515 32.567 31.823 0.381 0.000 1.037 99 V HN -0.033 nan 8.190 nan 0.000 0.433 100 E N 2.840 123.124 120.200 0.141 0.000 2.077 100 E HA -0.057 4.291 4.350 -0.004 0.000 0.193 100 E C -0.013 176.536 176.600 -0.085 0.000 0.989 100 E CA 2.247 58.661 56.400 0.023 0.000 0.800 100 E CB -1.092 28.604 29.700 -0.007 0.000 0.746 100 E HN 0.570 nan 8.360 nan 0.000 0.452 101 P HA -0.128 nan 4.420 nan 0.000 0.220 101 P C 0.741 177.811 177.300 -0.383 0.000 1.148 101 P CA 1.137 64.002 63.100 -0.393 0.000 0.803 101 P CB -0.131 31.189 31.700 -0.633 0.000 0.782 102 F N -0.083 119.889 119.950 0.036 0.000 2.416 102 F HA 0.172 4.697 4.527 -0.004 0.000 0.296 102 F C 2.864 178.696 175.800 0.053 0.000 1.099 102 F CA 0.333 58.361 58.000 0.047 0.000 1.427 102 F CB -0.943 38.096 39.000 0.064 0.000 1.079 102 F HN -0.202 nan 8.300 nan 0.000 0.536 103 R N 1.111 121.719 120.500 0.180 0.000 2.066 103 R HA -0.132 4.206 4.340 -0.004 0.000 0.232 103 R C 1.863 178.151 176.300 -0.021 0.000 1.131 103 R CA 1.726 57.861 56.100 0.059 0.000 0.955 103 R CB -0.210 30.011 30.300 -0.131 0.000 0.851 103 R HN 0.300 nan 8.270 nan 0.000 0.432 104 E N -0.083 120.089 120.200 -0.047 0.000 2.110 104 E HA -0.156 4.192 4.350 -0.004 0.000 0.193 104 E C 1.865 178.451 176.600 -0.024 0.000 0.988 104 E CA 1.169 57.536 56.400 -0.055 0.000 0.804 104 E CB -0.068 29.589 29.700 -0.073 0.000 0.745 104 E HN 0.432 nan 8.360 nan 0.000 0.458 105 A N 1.231 124.050 122.820 -0.002 0.000 1.968 105 A HA 0.023 4.341 4.320 -0.004 0.000 0.217 105 A C 2.316 179.926 177.584 0.043 0.000 1.169 105 A CA 1.318 53.369 52.037 0.023 0.000 0.638 105 A CB -0.348 18.680 19.000 0.046 0.000 0.812 105 A HN 0.273 nan 8.150 nan 0.000 0.446 106 A N -0.468 122.390 122.820 0.063 0.000 1.968 106 A HA 0.072 4.390 4.320 -0.004 0.000 0.217 106 A C 1.127 178.734 177.584 0.039 0.000 1.169 106 A CA 0.789 52.865 52.037 0.067 0.000 0.638 106 A CB -0.090 18.972 19.000 0.103 0.000 0.812 106 A HN 0.618 nan 8.150 nan 0.000 0.446 107 E N 0.000 120.210 120.200 0.017 0.000 2.725 107 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 107 E CA 0.000 56.401 56.400 0.002 0.000 0.976 107 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440