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 3cao_1_A DATA FIRST_RESID 2 DATA SEQUENCE EDMTHVPTDA FGKLERPAAV FNHDEHNEKA GIESCNACHH VWVNGVLAED DATA SEQUENCE EDSVGTPCSD CHALEQDGDT PGLQDAYHQQ CWGCHEKQAK GPVMCGECHV DATA SEQUENCE KN 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.577 176.600 -0.038 0.000 1.382 2 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 2 E CB 0.000 29.683 29.700 -0.027 0.000 0.812 3 D N 1.288 121.667 120.400 -0.035 0.000 2.328 3 D HA 0.147 4.787 4.640 0.000 0.000 0.221 3 D C 0.365 176.663 176.300 -0.004 0.000 1.072 3 D CA 0.092 54.083 54.000 -0.014 0.000 0.850 3 D CB 0.340 41.139 40.800 -0.003 0.000 0.922 3 D HN 0.305 nan 8.370 nan 0.000 0.516 4 M N 1.290 120.880 119.600 -0.017 0.000 2.200 4 M HA 0.038 4.518 4.480 0.000 0.000 0.355 4 M C 0.854 177.143 176.300 -0.018 0.000 1.283 4 M CA 0.578 55.889 55.300 0.018 0.000 1.124 4 M CB 0.862 33.489 32.600 0.045 0.000 1.625 4 M HN -0.109 nan 8.290 nan 0.000 0.463 5 T N -0.498 114.054 114.554 -0.004 0.000 2.969 5 T HA 0.312 4.662 4.350 0.000 0.000 0.258 5 T C -0.096 174.294 174.700 -0.516 0.000 0.962 5 T CA -0.131 61.857 62.100 -0.187 0.000 0.903 5 T CB 0.039 68.834 68.868 -0.122 0.000 1.177 5 T HN 0.783 nan 8.240 nan 0.000 0.511 6 H N -0.179 118.948 119.070 0.096 0.000 2.946 6 H HA 0.702 5.258 4.556 0.000 0.000 0.365 6 H C -0.879 174.536 175.328 0.145 0.000 1.197 6 H CA -0.876 55.236 56.048 0.108 0.000 1.131 6 H CB 1.449 31.239 29.762 0.046 0.000 1.849 6 H HN -0.020 nan 8.280 nan 0.000 0.555 7 V N 3.018 123.034 119.914 0.170 0.000 2.715 7 V HA 0.128 4.248 4.120 0.000 0.000 0.299 7 V C -1.903 174.227 176.094 0.059 0.000 1.054 7 V CA -1.260 61.065 62.300 0.042 0.000 1.077 7 V CB 0.209 31.857 31.823 -0.293 0.000 0.972 7 V HN 0.672 nan 8.190 nan 0.000 0.484 8 P HA 0.078 nan 4.420 nan 0.000 0.265 8 P C 0.509 177.883 177.300 0.123 0.000 1.187 8 P CA 0.374 63.542 63.100 0.114 0.000 0.766 8 P CB 0.339 32.122 31.700 0.138 0.000 0.820 9 T N -3.391 111.248 114.554 0.142 0.000 3.087 9 T HA 0.094 4.444 4.350 0.000 0.000 0.283 9 T C 0.941 175.774 174.700 0.223 0.000 0.956 9 T CA -0.197 62.044 62.100 0.234 0.000 0.894 9 T CB -0.269 68.670 68.868 0.118 0.000 1.160 9 T HN 0.046 nan 8.240 nan 0.000 0.532 10 D N 2.703 123.178 120.400 0.126 0.000 2.149 10 D HA 0.023 4.663 4.640 0.000 0.000 0.198 10 D C 2.272 178.606 176.300 0.058 0.000 0.990 10 D CA 1.543 55.592 54.000 0.082 0.000 0.839 10 D CB -0.422 40.410 40.800 0.053 0.000 0.948 10 D HN 0.587 nan 8.370 nan 0.000 0.460 11 A N -0.375 122.448 122.820 0.005 0.000 2.070 11 A HA -0.135 4.185 4.320 0.000 0.000 0.220 11 A C 1.839 179.302 177.584 -0.203 0.000 1.159 11 A CA 0.772 52.735 52.037 -0.123 0.000 0.656 11 A CB -0.866 18.006 19.000 -0.215 0.000 0.800 11 A HN 0.202 nan 8.150 nan 0.000 0.453 12 F N -0.506 119.459 119.950 0.024 0.000 2.456 12 F HA 0.276 4.803 4.527 0.000 0.000 0.298 12 F C 2.000 177.805 175.800 0.009 0.000 1.104 12 F CA 0.675 58.684 58.000 0.015 0.000 1.435 12 F CB -0.301 38.700 39.000 0.002 0.000 1.078 12 F HN 0.470 nan 8.300 nan 0.000 0.546 13 G N 0.401 109.290 108.800 0.148 0.000 2.550 13 G HA2 -0.367 3.593 3.960 0.000 0.000 0.277 13 G HA3 -0.367 3.593 3.960 0.000 0.000 0.277 13 G C 0.083 175.040 174.900 0.095 0.000 1.190 13 G CA -0.131 45.026 45.100 0.094 0.000 0.971 13 G HN 0.263 nan 8.290 nan 0.000 0.559 14 K N 0.801 121.239 120.400 0.064 0.000 2.436 14 K HA 0.312 4.632 4.320 0.000 0.000 0.282 14 K C 0.542 177.162 176.600 0.034 0.000 1.044 14 K CA -0.134 56.176 56.287 0.039 0.000 1.028 14 K CB -0.266 32.249 32.500 0.024 0.000 0.919 14 K HN 0.401 nan 8.250 nan 0.000 0.474 15 L N 4.606 125.832 121.223 0.005 0.000 2.350 15 L HA 0.118 4.458 4.340 0.000 0.000 0.275 15 L C 1.514 178.347 176.870 -0.063 0.000 1.099 15 L CA -0.295 54.519 54.840 -0.044 0.000 0.808 15 L CB 1.109 43.129 42.059 -0.065 0.000 1.149 15 L HN 0.758 nan 8.230 nan 0.000 0.442 16 E N 1.792 121.932 120.200 -0.100 0.000 2.076 16 E HA 0.025 4.375 4.350 0.000 0.000 0.190 16 E C 0.294 176.810 176.600 -0.138 0.000 0.979 16 E CA 0.778 57.114 56.400 -0.107 0.000 0.807 16 E CB 0.352 29.982 29.700 -0.117 0.000 0.761 16 E HN 0.442 nan 8.360 nan 0.000 0.454 17 R N 0.883 121.258 120.500 -0.209 0.000 2.832 17 R HA 0.375 4.715 4.340 0.000 0.000 0.271 17 R C -2.559 173.668 176.300 -0.122 0.000 0.996 17 R CA -2.286 53.665 56.100 -0.247 0.000 0.977 17 R CB 0.863 30.783 30.300 -0.633 0.000 1.168 17 R HN -0.085 nan 8.270 nan 0.000 0.482 18 P HA -0.058 nan 4.420 nan 0.000 0.266 18 P C -0.666 176.693 177.300 0.097 0.000 1.186 18 P CA 0.223 63.335 63.100 0.021 0.000 0.767 18 P CB 0.379 32.106 31.700 0.046 0.000 0.820 19 A N 2.667 125.496 122.820 0.015 0.000 2.531 19 A HA 0.389 4.709 4.320 0.000 0.000 0.236 19 A C 0.612 178.245 177.584 0.081 0.000 1.062 19 A CA 0.176 52.230 52.037 0.027 0.000 0.760 19 A CB -0.482 18.489 19.000 -0.048 0.000 0.995 19 A HN 0.619 nan 8.150 nan 0.000 0.501 20 A N 2.642 125.445 122.820 -0.028 0.000 2.492 20 A HA 0.462 4.782 4.320 0.000 0.000 0.254 20 A C 0.394 178.004 177.584 0.044 0.000 1.091 20 A CA -0.296 51.645 52.037 -0.160 0.000 0.768 20 A CB -0.259 18.528 19.000 -0.356 0.000 1.028 20 A HN 1.119 nan 8.150 nan 0.000 0.498 21 V N 2.797 122.740 119.914 0.049 0.000 2.599 21 V HA 0.187 4.307 4.120 0.000 0.000 0.300 21 V C -0.194 175.943 176.094 0.072 0.000 1.034 21 V CA 1.048 63.353 62.300 0.009 0.000 1.115 21 V CB -0.211 31.613 31.823 0.002 0.000 0.934 21 V HN 0.750 nan 8.190 nan 0.000 0.485 22 F N 5.268 125.090 119.950 -0.212 0.000 3.508 22 F HA 0.282 4.809 4.527 0.000 0.000 0.414 22 F C -0.264 175.478 175.800 -0.096 0.000 1.119 22 F CA -0.945 56.969 58.000 -0.143 0.000 1.383 22 F CB 0.488 39.408 39.000 -0.134 0.000 2.460 22 F HN 0.499 nan 8.300 nan 0.000 0.737 23 N N 4.084 122.593 118.700 -0.318 0.000 2.466 23 N HA -0.008 4.732 4.740 0.000 0.000 0.263 23 N C 1.635 176.876 175.510 -0.449 0.000 1.178 23 N CA 0.555 53.432 53.050 -0.288 0.000 0.983 23 N CB -0.045 38.347 38.487 -0.159 0.000 1.331 23 N HN 0.780 nan 8.380 nan 0.000 0.500 24 H N 3.556 122.175 119.070 -0.752 0.000 2.267 24 H HA -0.203 4.353 4.556 0.000 0.000 0.291 24 H C 0.035 175.158 175.328 -0.343 0.000 1.094 24 H CA 2.254 57.801 56.048 -0.835 0.000 1.227 24 H CB 0.398 29.981 29.762 -0.298 0.000 1.351 24 H HN 0.553 nan 8.280 nan 0.000 0.483 25 D N 0.128 120.587 120.400 0.099 0.000 2.149 25 D HA -0.084 4.556 4.640 0.000 0.000 0.201 25 D C 2.354 178.652 176.300 -0.002 0.000 0.972 25 D CA 0.650 54.713 54.000 0.104 0.000 0.835 25 D CB -0.118 40.738 40.800 0.093 0.000 0.966 25 D HN 0.463 nan 8.370 nan 0.000 0.476 26 E N 0.067 120.243 120.200 -0.041 0.000 2.107 26 E HA -0.155 4.195 4.350 0.000 0.000 0.191 26 E C 2.006 178.574 176.600 -0.053 0.000 0.982 26 E CA 0.537 56.910 56.400 -0.045 0.000 0.809 26 E CB -0.446 29.224 29.700 -0.049 0.000 0.756 26 E HN 0.534 nan 8.360 nan 0.000 0.459 27 H N 1.747 120.710 119.070 -0.178 0.000 2.290 27 H HA -0.098 4.458 4.556 0.000 0.000 0.298 27 H C 1.466 176.745 175.328 -0.081 0.000 1.087 27 H CA 1.728 57.691 56.048 -0.141 0.000 1.291 27 H CB 0.239 29.844 29.762 -0.262 0.000 1.369 27 H HN 0.045 nan 8.280 nan 0.000 0.492 28 N N 0.879 119.578 118.700 -0.003 0.000 2.188 28 N HA -0.135 4.605 4.740 0.000 0.000 0.184 28 N C 2.051 177.523 175.510 -0.064 0.000 1.018 28 N CA 1.028 54.077 53.050 -0.002 0.000 0.858 28 N CB -0.450 38.046 38.487 0.015 0.000 0.989 28 N HN 0.605 nan 8.380 nan 0.000 0.426 29 E N 1.147 121.316 120.200 -0.052 0.000 2.058 29 E HA -0.149 4.201 4.350 0.000 0.000 0.194 29 E C 1.465 178.019 176.600 -0.076 0.000 0.997 29 E CA 1.192 57.564 56.400 -0.048 0.000 0.801 29 E CB 0.135 29.816 29.700 -0.031 0.000 0.746 29 E HN 0.272 nan 8.360 nan 0.000 0.450 30 K N -0.265 120.067 120.400 -0.113 0.000 2.097 30 K HA -0.045 4.275 4.320 0.000 0.000 0.205 30 K C 2.003 178.516 176.600 -0.145 0.000 1.050 30 K CA 0.918 57.134 56.287 -0.119 0.000 0.938 30 K CB -0.005 32.419 32.500 -0.127 0.000 0.718 30 K HN 0.111 nan 8.250 nan 0.000 0.442 31 A N 0.537 123.219 122.820 -0.230 0.000 2.167 31 A HA 0.103 4.423 4.320 0.000 0.000 0.214 31 A C 1.366 178.897 177.584 -0.089 0.000 1.151 31 A CA 0.961 52.882 52.037 -0.192 0.000 0.735 31 A CB -0.434 18.363 19.000 -0.338 0.000 0.802 31 A HN 0.419 nan 8.150 nan 0.000 0.467 32 G N -0.728 108.030 108.800 -0.069 0.000 2.198 32 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 32 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 32 G C -0.036 174.859 174.900 -0.010 0.000 1.042 32 G CA 0.276 45.357 45.100 -0.031 0.000 0.791 32 G HN 0.505 nan 8.290 nan 0.000 0.502 33 I N 0.451 121.018 120.570 -0.005 0.000 2.312 33 I HA 0.262 4.432 4.170 0.000 0.000 0.291 33 I C 1.177 177.311 176.117 0.030 0.000 1.031 33 I CA -0.591 60.724 61.300 0.025 0.000 1.293 33 I CB 1.038 39.070 38.000 0.054 0.000 1.403 33 I HN 0.047 nan 8.210 nan 0.000 0.484 34 E N 2.858 123.076 120.200 0.029 0.000 2.340 34 E HA 0.101 4.451 4.350 0.000 0.000 0.198 34 E C 0.201 176.826 176.600 0.041 0.000 0.961 34 E CA 0.329 56.748 56.400 0.031 0.000 0.905 34 E CB 0.482 30.194 29.700 0.021 0.000 0.884 34 E HN 0.462 nan 8.360 nan 0.000 0.491 35 S N 0.984 116.710 115.700 0.043 0.000 2.452 35 S HA 0.078 4.548 4.470 0.000 0.000 0.284 35 S C 1.144 175.789 174.600 0.075 0.000 1.171 35 S CA -0.585 57.644 58.200 0.048 0.000 1.064 35 S CB 0.912 64.134 63.200 0.035 0.000 0.967 35 S HN 0.245 nan 8.310 nan 0.000 0.484 36 C N 2.558 121.916 119.300 0.096 0.000 2.425 36 C HA -0.091 4.369 4.460 0.000 0.000 0.277 36 C C 2.319 177.417 174.990 0.180 0.000 1.280 36 C CA 0.497 59.616 59.018 0.168 0.000 1.744 36 C CB -1.462 26.376 27.740 0.163 0.000 1.989 36 C HN 0.982 nan 8.230 nan 0.000 0.491 37 N N 2.061 120.829 118.700 0.114 0.000 2.515 37 N HA 0.083 4.823 4.740 0.000 0.000 0.191 37 N C 1.201 176.744 175.510 0.055 0.000 1.182 37 N CA 0.981 54.090 53.050 0.097 0.000 0.879 37 N CB -0.466 38.060 38.487 0.065 0.000 0.984 37 N HN 0.462 nan 8.380 nan 0.000 0.453 38 A N -0.178 122.670 122.820 0.045 0.000 1.948 38 A HA -0.168 4.152 4.320 0.000 0.000 0.220 38 A C 2.099 179.669 177.584 -0.023 0.000 1.177 38 A CA 1.668 53.721 52.037 0.027 0.000 0.636 38 A CB -0.769 18.255 19.000 0.040 0.000 0.815 38 A HN 0.548 nan 8.150 nan 0.000 0.449 39 C N -3.081 116.168 119.300 -0.084 0.000 2.378 39 C HA 0.244 4.704 4.460 0.000 0.000 0.389 39 C C 0.940 175.696 174.990 -0.390 0.000 1.394 39 C CA -0.509 58.347 59.018 -0.271 0.000 2.275 39 C CB -0.674 26.866 27.740 -0.334 0.000 2.567 39 C HN 0.596 nan 8.230 nan 0.000 0.556 40 H N 2.818 121.844 119.070 -0.073 0.000 3.045 40 H HA 0.150 4.706 4.556 0.000 0.000 0.254 40 H C 0.256 175.605 175.328 0.035 0.000 1.747 40 H CA 0.336 56.364 56.048 -0.033 0.000 1.444 40 H CB -0.762 29.025 29.762 0.042 0.000 1.778 40 H HN 0.739 nan 8.280 nan 0.000 0.544 41 H N -1.287 117.851 119.070 0.112 0.000 2.499 41 H HA 0.503 5.059 4.556 0.000 0.000 0.352 41 H C -0.548 174.813 175.328 0.056 0.000 1.237 41 H CA -1.147 54.921 56.048 0.034 0.000 1.343 41 H CB 1.451 31.191 29.762 -0.038 0.000 1.578 41 H HN 0.011 nan 8.280 nan 0.000 0.577 42 V N 2.210 122.194 119.914 0.116 0.000 2.325 42 V HA 0.056 4.176 4.120 0.000 0.000 0.280 42 V C -1.210 174.862 176.094 -0.037 0.000 1.016 42 V CA -0.575 61.766 62.300 0.068 0.000 0.818 42 V CB 0.165 32.010 31.823 0.037 0.000 1.019 42 V HN 0.672 nan 8.190 nan 0.000 0.434 43 W N 3.854 125.093 121.300 -0.101 0.000 2.391 43 W HA 0.721 5.381 4.660 0.000 0.000 0.311 43 W C -0.524 175.947 176.519 -0.081 0.000 1.087 43 W CA -0.675 56.590 57.345 -0.133 0.000 1.209 43 W CB 1.992 31.317 29.460 -0.225 0.000 1.273 43 W HN 0.277 nan 8.180 nan 0.000 0.482 44 V N 5.073 125.117 119.914 0.217 0.000 2.524 44 V HA 0.208 4.328 4.120 0.000 0.000 0.297 44 V C -0.276 175.883 176.094 0.109 0.000 1.035 44 V CA -1.252 61.118 62.300 0.115 0.000 0.867 44 V CB 1.475 33.337 31.823 0.065 0.000 1.004 44 V HN 0.694 nan 8.190 nan 0.000 0.426 45 N N 3.737 122.481 118.700 0.072 0.000 2.740 45 N HA -0.191 4.549 4.740 0.000 0.000 0.248 45 N C 1.129 176.685 175.510 0.078 0.000 1.062 45 N CA 1.731 54.811 53.050 0.049 0.000 0.704 45 N CB -1.061 37.448 38.487 0.037 0.000 0.968 45 N HN 1.649 nan 8.380 nan 0.000 0.547 46 G N -2.729 106.140 108.800 0.115 0.000 2.148 46 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 46 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 46 G C -0.084 175.029 174.900 0.354 0.000 0.981 46 G CA 0.431 45.626 45.100 0.158 0.000 0.670 46 G HN 0.589 nan 8.290 nan 0.000 0.528 47 V N 0.829 120.942 119.914 0.332 0.000 2.487 47 V HA 0.643 4.763 4.120 0.000 0.000 0.298 47 V C 0.194 176.279 176.094 -0.016 0.000 1.028 47 V CA -0.971 61.428 62.300 0.165 0.000 0.860 47 V CB 1.752 33.611 31.823 0.060 0.000 0.991 47 V HN 0.420 nan 8.190 nan 0.000 0.427 48 L N 5.237 126.196 121.223 -0.440 0.000 2.313 48 L HA 0.700 5.040 4.340 0.000 0.000 0.282 48 L C 0.672 177.300 176.870 -0.404 0.000 1.092 48 L CA 0.220 54.540 54.840 -0.866 0.000 0.831 48 L CB 0.770 42.015 42.059 -1.357 0.000 1.159 48 L HN 0.787 nan 8.230 nan 0.000 0.442 49 A N 4.674 127.316 122.820 -0.296 0.000 2.409 49 A HA 0.264 4.584 4.320 0.000 0.000 0.267 49 A C 0.897 178.396 177.584 -0.143 0.000 1.127 49 A CA -0.209 51.735 52.037 -0.154 0.000 0.795 49 A CB -0.048 18.900 19.000 -0.086 0.000 1.061 49 A HN 0.912 nan 8.150 nan 0.000 0.502 50 E N 1.331 121.469 120.200 -0.104 0.000 2.230 50 E HA -0.069 4.281 4.350 0.000 0.000 0.192 50 E C -0.243 176.329 176.600 -0.047 0.000 0.987 50 E CA 0.659 57.011 56.400 -0.081 0.000 0.841 50 E CB 0.293 29.954 29.700 -0.066 0.000 0.783 50 E HN 0.683 nan 8.360 nan 0.000 0.481 51 D N 0.406 120.783 120.400 -0.037 0.000 2.599 51 D HA 0.176 4.816 4.640 0.000 0.000 0.249 51 D C -0.457 175.836 176.300 -0.011 0.000 1.313 51 D CA 0.162 54.151 54.000 -0.019 0.000 0.815 51 D CB 0.634 41.424 40.800 -0.016 0.000 1.077 51 D HN 0.092 nan 8.370 nan 0.000 0.492 52 E N 0.518 120.711 120.200 -0.012 0.000 2.320 52 E HA 0.450 4.800 4.350 0.000 0.000 0.264 52 E C -0.969 175.643 176.600 0.019 0.000 0.923 52 E CA -0.862 55.539 56.400 0.002 0.000 0.796 52 E CB 1.935 31.636 29.700 0.001 0.000 1.262 52 E HN -0.008 nan 8.360 nan 0.000 0.428 53 D N -1.641 118.780 120.400 0.036 0.000 2.626 53 D HA 0.226 4.866 4.640 0.000 0.000 0.278 53 D C -0.605 175.739 176.300 0.072 0.000 1.211 53 D CA -0.786 53.257 54.000 0.072 0.000 0.903 53 D CB 1.001 41.852 40.800 0.084 0.000 1.408 53 D HN 0.241 nan 8.370 nan 0.000 0.454 54 S N -0.741 115.031 115.700 0.120 0.000 2.562 54 S HA 0.312 4.782 4.470 0.000 0.000 0.246 54 S C 0.120 174.749 174.600 0.048 0.000 1.056 54 S CA -0.666 57.598 58.200 0.108 0.000 1.042 54 S CB -0.525 62.777 63.200 0.171 0.000 0.822 54 S HN 0.422 nan 8.310 nan 0.000 0.465 55 V N 2.244 122.105 119.914 -0.089 0.000 2.681 55 V HA 0.332 4.452 4.120 0.000 0.000 0.306 55 V C 1.678 177.673 176.094 -0.165 0.000 1.077 55 V CA 1.745 63.825 62.300 -0.367 0.000 1.224 55 V CB -0.186 31.453 31.823 -0.307 0.000 0.879 55 V HN 0.924 nan 8.190 nan 0.000 0.494 56 G N 4.054 112.764 108.800 -0.150 0.000 2.258 56 G HA2 -0.229 3.731 3.960 0.000 0.000 0.233 56 G HA3 -0.229 3.731 3.960 0.000 0.000 0.233 56 G C 0.356 175.270 174.900 0.025 0.000 1.006 56 G CA 0.079 45.155 45.100 -0.039 0.000 0.620 56 G HN 0.770 nan 8.290 nan 0.000 0.511 57 T N 4.419 119.005 114.554 0.054 0.000 2.743 57 T HA 0.545 4.895 4.350 0.000 0.000 0.293 57 T C -2.012 172.764 174.700 0.127 0.000 0.945 57 T CA -0.631 61.518 62.100 0.082 0.000 1.030 57 T CB 1.877 70.796 68.868 0.084 0.000 0.912 57 T HN 0.198 nan 8.240 nan 0.000 0.483 58 P HA 0.108 nan 4.420 nan 0.000 0.267 58 P C 0.677 178.046 177.300 0.116 0.000 1.200 58 P CA -0.425 62.748 63.100 0.122 0.000 0.772 58 P CB 0.358 32.114 31.700 0.094 0.000 0.855 59 C N 0.534 119.894 119.300 0.099 0.000 2.413 59 C HA -0.137 4.323 4.460 0.000 0.000 0.277 59 C C 2.644 177.699 174.990 0.109 0.000 1.265 59 C CA 1.483 60.536 59.018 0.058 0.000 1.752 59 C CB -1.955 25.655 27.740 -0.216 0.000 1.998 59 C HN 0.718 nan 8.230 nan 0.000 0.489 60 S N 0.968 116.710 115.700 0.071 0.000 2.507 60 S HA -0.130 4.340 4.470 0.000 0.000 0.235 60 S C 1.026 175.639 174.600 0.022 0.000 0.988 60 S CA 1.488 59.706 58.200 0.029 0.000 0.944 60 S CB -0.502 62.688 63.200 -0.017 0.000 0.762 60 S HN 0.520 nan 8.310 nan 0.000 0.526 61 D N 1.088 121.510 120.400 0.037 0.000 2.183 61 D HA 0.049 4.689 4.640 0.000 0.000 0.203 61 D C 1.446 177.740 176.300 -0.010 0.000 0.969 61 D CA 0.852 54.862 54.000 0.017 0.000 0.842 61 D CB -0.267 40.551 40.800 0.030 0.000 0.957 61 D HN 0.537 nan 8.370 nan 0.000 0.484 62 C N -0.782 118.506 119.300 -0.020 0.000 3.019 62 C HA 0.174 4.634 4.460 0.000 0.000 0.295 62 C C 0.517 175.330 174.990 -0.295 0.000 1.256 62 C CA -0.365 58.566 59.018 -0.145 0.000 1.706 62 C CB -0.387 27.249 27.740 -0.174 0.000 2.153 62 C HN 0.274 nan 8.230 nan 0.000 0.618 63 H N 1.243 120.292 119.070 -0.036 0.000 2.691 63 H HA 0.522 5.078 4.556 0.000 0.000 0.281 63 H C 0.310 175.595 175.328 -0.072 0.000 1.121 63 H CA 0.023 56.038 56.048 -0.056 0.000 1.254 63 H CB 0.856 30.571 29.762 -0.077 0.000 1.390 63 H HN 0.354 nan 8.280 nan 0.000 0.491 64 A N 2.598 125.425 122.820 0.012 0.000 2.387 64 A HA 0.021 4.341 4.320 0.000 0.000 0.251 64 A C 1.304 178.878 177.584 -0.017 0.000 1.113 64 A CA -0.325 51.702 52.037 -0.017 0.000 0.794 64 A CB 0.485 19.471 19.000 -0.022 0.000 1.069 64 A HN 0.552 nan 8.150 nan 0.000 0.506 65 L N -0.237 120.961 121.223 -0.042 0.000 2.083 65 L HA -0.017 4.323 4.340 0.000 0.000 0.209 65 L C 1.175 178.059 176.870 0.023 0.000 1.083 65 L CA 1.554 56.379 54.840 -0.025 0.000 0.752 65 L CB -1.138 40.908 42.059 -0.022 0.000 0.899 65 L HN 0.596 nan 8.230 nan 0.000 0.433 66 E N -0.054 120.154 120.200 0.014 0.000 2.277 66 E HA 0.122 4.472 4.350 0.000 0.000 0.274 66 E C -0.203 176.408 176.600 0.018 0.000 1.022 66 E CA -0.456 55.955 56.400 0.020 0.000 0.853 66 E CB 0.856 30.562 29.700 0.010 0.000 1.086 66 E HN 0.188 nan 8.360 nan 0.000 0.397 67 Q N 1.353 121.165 119.800 0.020 0.000 2.349 67 Q HA -0.053 4.287 4.340 0.000 0.000 0.287 67 Q C -0.844 175.151 176.000 -0.009 0.000 1.044 67 Q CA 0.479 56.288 55.803 0.010 0.000 0.918 67 Q CB 0.527 29.268 28.738 0.006 0.000 1.242 67 Q HN 0.243 nan 8.270 nan 0.000 0.405 68 D N 2.810 123.195 120.400 -0.025 0.000 2.421 68 D HA 0.387 5.027 4.640 0.000 0.000 0.254 68 D C 0.304 176.570 176.300 -0.056 0.000 1.238 68 D CA 0.827 54.803 54.000 -0.040 0.000 0.919 68 D CB 0.531 41.301 40.800 -0.050 0.000 1.152 68 D HN 0.797 nan 8.370 nan 0.000 0.552 69 G N 4.721 113.491 108.800 -0.049 0.000 2.591 69 G HA2 -0.320 3.640 3.960 0.000 0.000 0.298 69 G HA3 -0.320 3.640 3.960 0.000 0.000 0.298 69 G C 0.537 175.395 174.900 -0.070 0.000 1.195 69 G CA 0.634 45.699 45.100 -0.059 0.000 0.989 69 G HN 0.629 nan 8.290 nan 0.000 0.551 70 D N 0.575 120.915 120.400 -0.101 0.000 2.388 70 D HA 0.278 4.918 4.640 0.000 0.000 0.221 70 D C 0.755 176.960 176.300 -0.157 0.000 1.133 70 D CA 0.806 54.732 54.000 -0.124 0.000 0.831 70 D CB -0.367 40.343 40.800 -0.150 0.000 0.962 70 D HN 0.419 nan 8.370 nan 0.000 0.502 71 T N 3.567 118.041 114.554 -0.134 0.000 2.729 71 T HA 0.307 4.657 4.350 0.000 0.000 0.296 71 T C -2.439 172.263 174.700 0.004 0.000 0.928 71 T CA -1.185 60.846 62.100 -0.114 0.000 1.045 71 T CB 1.553 70.319 68.868 -0.169 0.000 0.902 71 T HN 0.117 nan 8.240 nan 0.000 0.500 72 P HA 0.187 nan 4.420 nan 0.000 0.271 72 P C 0.684 178.067 177.300 0.138 0.000 1.218 72 P CA -0.275 62.870 63.100 0.075 0.000 0.780 72 P CB 0.501 32.212 31.700 0.019 0.000 0.901 73 G N 1.324 110.168 108.800 0.074 0.000 2.712 73 G HA2 0.028 3.988 3.960 0.000 0.000 0.258 73 G HA3 0.028 3.988 3.960 0.000 0.000 0.258 73 G C 0.880 175.816 174.900 0.061 0.000 1.241 73 G CA -0.408 44.738 45.100 0.076 0.000 0.923 73 G HN 0.499 nan 8.290 nan 0.000 0.548 74 L N -0.540 120.718 121.223 0.058 0.000 2.056 74 L HA -0.037 4.303 4.340 0.000 0.000 0.207 74 L C 2.927 179.947 176.870 0.249 0.000 1.078 74 L CA 2.319 57.187 54.840 0.047 0.000 0.749 74 L CB -0.701 41.281 42.059 -0.129 0.000 0.901 74 L HN 0.823 nan 8.230 nan 0.000 0.433 75 Q N -0.877 119.131 119.800 0.347 0.000 2.050 75 Q HA -0.282 4.058 4.340 0.000 0.000 0.202 75 Q C 1.920 177.906 176.000 -0.023 0.000 0.980 75 Q CA 2.200 58.125 55.803 0.203 0.000 0.840 75 Q CB -0.259 28.557 28.738 0.130 0.000 0.898 75 Q HN 0.562 nan 8.270 nan 0.000 0.424 76 D N -0.267 120.163 120.400 0.049 0.000 2.144 76 D HA -0.125 4.515 4.640 0.000 0.000 0.199 76 D C 1.736 178.037 176.300 0.001 0.000 0.984 76 D CA 1.473 55.509 54.000 0.060 0.000 0.834 76 D CB -0.222 40.611 40.800 0.055 0.000 0.955 76 D HN 0.404 nan 8.370 nan 0.000 0.465 77 A N -0.589 122.167 122.820 -0.106 0.000 1.883 77 A HA -0.204 4.116 4.320 0.000 0.000 0.217 77 A C 2.283 179.724 177.584 -0.238 0.000 1.186 77 A CA 1.498 53.355 52.037 -0.300 0.000 0.624 77 A CB -1.324 17.212 19.000 -0.772 0.000 0.822 77 A HN 0.422 nan 8.150 nan 0.000 0.444 78 Y N -0.645 119.567 120.300 -0.148 0.000 2.145 78 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 78 Y C 2.541 178.431 175.900 -0.017 0.000 1.145 78 Y CA 2.066 60.088 58.100 -0.130 0.000 1.148 78 Y CB -0.523 37.855 38.460 -0.137 0.000 0.981 78 Y HN 0.518 nan 8.280 nan 0.000 0.507 79 H N -0.837 118.356 119.070 0.204 0.000 2.319 79 H HA -0.206 4.351 4.556 0.000 0.000 0.299 79 H C 2.167 177.566 175.328 0.118 0.000 1.092 79 H CA 1.330 57.515 56.048 0.227 0.000 1.302 79 H CB -0.068 29.865 29.762 0.285 0.000 1.373 79 H HN 0.434 nan 8.280 nan 0.000 0.497 80 Q N 0.312 120.202 119.800 0.150 0.000 2.084 80 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 80 Q C 2.421 178.436 176.000 0.024 0.000 0.978 80 Q CA 1.569 57.396 55.803 0.040 0.000 0.844 80 Q CB 0.002 28.747 28.738 0.011 0.000 0.898 80 Q HN 0.554 nan 8.270 nan 0.000 0.426 81 Q N -0.068 119.732 119.800 0.000 0.000 1.994 81 Q HA -0.159 4.181 4.340 0.000 0.000 0.198 81 Q C 2.119 178.088 176.000 -0.052 0.000 0.976 81 Q CA 1.782 57.562 55.803 -0.039 0.000 0.828 81 Q CB -0.044 28.615 28.738 -0.132 0.000 0.894 81 Q HN 0.415 nan 8.270 nan 0.000 0.432 82 C N -0.471 118.796 119.300 -0.055 0.000 2.541 82 C HA -0.063 4.397 4.460 0.000 0.000 0.282 82 C C 2.265 177.076 174.990 -0.299 0.000 1.263 82 C CA 0.269 59.166 59.018 -0.201 0.000 1.709 82 C CB -1.623 26.021 27.740 -0.159 0.000 2.097 82 C HN 0.826 nan 8.230 nan 0.000 0.480 83 W N 2.285 123.447 121.300 -0.230 0.000 2.402 83 W HA 0.105 4.765 4.660 0.000 0.000 0.286 83 W C 2.227 178.702 176.519 -0.073 0.000 1.221 83 W CA 1.145 58.402 57.345 -0.147 0.000 1.257 83 W CB -1.103 28.326 29.460 -0.052 0.000 1.120 83 W HN 0.367 nan 8.180 nan 0.000 0.551 84 G N 0.040 108.878 108.800 0.064 0.000 2.446 84 G HA2 -0.377 3.583 3.960 0.000 0.000 0.217 84 G HA3 -0.377 3.583 3.960 0.000 0.000 0.217 84 G C 1.704 176.627 174.900 0.038 0.000 1.168 84 G CA 1.556 46.643 45.100 -0.021 0.000 0.771 84 G HN 0.397 nan 8.290 nan 0.000 0.551 85 C N 0.217 119.538 119.300 0.037 0.000 2.446 85 C HA 0.035 4.495 4.460 0.000 0.000 0.277 85 C C 2.576 177.695 174.990 0.216 0.000 1.275 85 C CA 1.287 60.363 59.018 0.097 0.000 1.727 85 C CB -1.342 26.458 27.740 0.100 0.000 2.010 85 C HN 0.642 nan 8.230 nan 0.000 0.486 86 H N -0.305 118.865 119.070 0.167 0.000 2.387 86 H HA -0.154 4.402 4.556 0.000 0.000 0.299 86 H C 2.331 177.753 175.328 0.155 0.000 1.090 86 H CA 1.644 57.791 56.048 0.166 0.000 1.332 86 H CB -0.088 29.795 29.762 0.201 0.000 1.386 86 H HN 0.645 nan 8.280 nan 0.000 0.516 87 E N 1.164 121.547 120.200 0.305 0.000 2.107 87 E HA -0.155 4.195 4.350 0.000 0.000 0.191 87 E C 2.291 178.954 176.600 0.105 0.000 0.982 87 E CA 0.450 56.958 56.400 0.180 0.000 0.809 87 E CB 0.209 29.962 29.700 0.088 0.000 0.756 87 E HN 0.196 nan 8.360 nan 0.000 0.459 88 K N 0.602 121.056 120.400 0.090 0.000 2.057 88 K HA -0.178 4.142 4.320 0.000 0.000 0.207 88 K C 1.774 178.415 176.600 0.069 0.000 1.049 88 K CA 1.527 57.853 56.287 0.064 0.000 0.931 88 K CB 0.032 32.566 32.500 0.056 0.000 0.714 88 K HN 0.256 nan 8.250 nan 0.000 0.440 89 Q N -1.002 118.853 119.800 0.092 0.000 2.392 89 Q HA 0.152 4.492 4.340 0.000 0.000 0.203 89 Q C 0.362 176.400 176.000 0.063 0.000 0.917 89 Q CA 0.463 56.310 55.803 0.074 0.000 0.939 89 Q CB 0.486 29.274 28.738 0.083 0.000 1.063 89 Q HN 0.412 nan 8.270 nan 0.000 0.516 90 A N 1.505 124.373 122.820 0.080 0.000 2.822 90 A HA -0.229 4.091 4.320 0.000 0.000 0.287 90 A C -0.329 177.278 177.584 0.039 0.000 1.479 90 A CA 1.149 53.224 52.037 0.064 0.000 0.779 90 A CB -1.560 17.466 19.000 0.044 0.000 1.022 90 A HN 0.222 nan 8.150 nan 0.000 0.532 91 K N -1.015 119.405 120.400 0.035 0.000 2.502 91 K HA 0.607 4.927 4.320 0.000 0.000 0.257 91 K C 0.274 176.790 176.600 -0.140 0.000 0.938 91 K CA -0.142 56.125 56.287 -0.032 0.000 0.819 91 K CB 2.166 34.648 32.500 -0.030 0.000 1.333 91 K HN 1.977 nan 8.250 nan 0.000 0.434 92 G N 2.386 111.045 108.800 -0.236 0.000 2.781 92 G HA2 -0.149 3.811 3.960 0.000 0.000 0.683 92 G HA3 -0.149 3.811 3.960 0.000 0.000 0.683 92 G C -2.912 171.773 174.900 -0.359 0.000 1.390 92 G CA -1.155 43.634 45.100 -0.519 0.000 0.850 92 G HN 0.363 nan 8.290 nan 0.000 0.557 93 P HA 0.367 nan 4.420 nan 0.000 0.276 93 P C 0.884 178.184 177.300 0.001 0.000 1.243 93 P CA 0.571 63.625 63.100 -0.077 0.000 0.768 93 P CB 1.150 32.815 31.700 -0.060 0.000 0.856 94 V N -0.147 119.717 119.914 -0.084 0.000 3.432 94 V HA 0.277 4.397 4.120 0.000 0.000 0.298 94 V C 0.633 176.481 176.094 -0.410 0.000 1.464 94 V CA 0.087 62.267 62.300 -0.200 0.000 1.046 94 V CB -0.581 31.377 31.823 0.225 0.000 0.887 94 V HN 0.237 nan 8.190 nan 0.000 0.441 95 M N -0.099 119.334 119.600 -0.278 0.000 2.314 95 M HA 0.331 4.811 4.480 0.000 0.000 0.342 95 M C 1.205 177.309 176.300 -0.327 0.000 1.171 95 M CA -0.457 54.685 55.300 -0.262 0.000 1.098 95 M CB 1.522 34.051 32.600 -0.118 0.000 1.559 95 M HN 0.208 nan 8.290 nan 0.000 0.459 96 C N 1.063 120.190 119.300 -0.288 0.000 2.413 96 C HA -0.109 4.351 4.460 0.000 0.000 0.277 96 C C 2.341 177.302 174.990 -0.049 0.000 1.228 96 C CA 1.361 60.266 59.018 -0.189 0.000 1.731 96 C CB -1.580 26.094 27.740 -0.110 0.000 2.042 96 C HN 1.112 nan 8.230 nan 0.000 0.468 97 G N -0.004 108.764 108.800 -0.052 0.000 2.848 97 G HA2 -0.005 3.955 3.960 0.000 0.000 0.208 97 G HA3 -0.005 3.955 3.960 0.000 0.000 0.208 97 G C 1.481 176.364 174.900 -0.029 0.000 1.152 97 G CA 0.119 45.211 45.100 -0.013 0.000 0.789 97 G HN 0.660 nan 8.290 nan 0.000 0.531 98 E N -0.472 119.686 120.200 -0.069 0.000 2.318 98 E HA 0.013 4.363 4.350 0.000 0.000 0.193 98 E C 1.914 178.467 176.600 -0.078 0.000 0.998 98 E CA 0.202 56.561 56.400 -0.068 0.000 0.859 98 E CB 0.168 29.816 29.700 -0.086 0.000 0.812 98 E HN 0.435 nan 8.360 nan 0.000 0.492 99 C N 0.126 119.347 119.300 -0.132 0.000 2.543 99 C HA 0.067 4.527 4.460 0.000 0.000 0.289 99 C C 1.341 176.203 174.990 -0.213 0.000 1.368 99 C CA -0.117 58.780 59.018 -0.201 0.000 1.778 99 C CB -0.520 27.003 27.740 -0.361 0.000 2.155 99 C HN 0.351 nan 8.230 nan 0.000 0.529 100 H N 1.377 120.409 119.070 -0.063 0.000 2.923 100 H HA 0.283 4.839 4.556 0.000 0.000 0.251 100 H C -0.305 175.002 175.328 -0.036 0.000 1.741 100 H CA 0.222 56.239 56.048 -0.051 0.000 1.387 100 H CB -0.241 29.476 29.762 -0.074 0.000 1.740 100 H HN 0.165 nan 8.280 nan 0.000 0.544 101 V N 3.617 123.570 119.914 0.065 0.000 2.488 101 V HA 0.003 4.123 4.120 0.000 0.000 0.277 101 V C 0.843 176.959 176.094 0.037 0.000 1.046 101 V CA -0.535 61.789 62.300 0.041 0.000 0.986 101 V CB 0.995 32.841 31.823 0.037 0.000 0.989 101 V HN 0.437 nan 8.190 nan 0.000 0.475 102 K N 6.436 126.848 120.400 0.020 0.000 2.262 102 K HA 0.269 4.589 4.320 0.000 0.000 0.288 102 K C -0.181 176.425 176.600 0.009 0.000 1.090 102 K CA -0.069 56.223 56.287 0.009 0.000 0.918 102 K CB 0.216 32.716 32.500 -0.000 0.000 1.139 102 K HN 0.877 nan 8.250 nan 0.000 0.462 103 N N 0.000 118.707 118.700 0.011 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.057 53.050 0.012 0.000 0.885 103 N CB 0.000 38.501 38.487 0.024 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667