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 2eir_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE CFLDCNL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.581 174.600 -0.032 0.000 1.055 1 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 1 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 2 D N 1.929 122.313 120.400 -0.027 0.000 1.765 2 D HA -0.044 4.599 4.640 0.006 0.000 0.706 2 D C 0.574 176.864 176.300 -0.016 0.000 0.679 2 D CA -0.153 53.837 54.000 -0.018 0.000 1.216 2 D CB -0.558 40.232 40.800 -0.016 0.000 1.313 2 D HN 0.484 nan 8.370 nan 0.000 0.436 3 K N 0.760 121.149 120.400 -0.019 0.000 2.387 3 K HA 0.392 4.716 4.320 0.006 0.000 0.198 3 K C 0.380 176.966 176.600 -0.023 0.000 1.022 3 K CA 0.088 56.365 56.287 -0.017 0.000 1.128 3 K CB 1.316 33.809 32.500 -0.012 0.000 0.853 3 K HN 0.223 nan 8.250 nan 0.000 0.523 4 I N 2.265 122.818 120.570 -0.028 0.000 2.354 4 I HA 0.224 4.397 4.170 0.006 0.000 0.286 4 I C -0.129 175.978 176.117 -0.016 0.000 1.007 4 I CA -0.902 60.375 61.300 -0.038 0.000 1.167 4 I CB 1.247 39.207 38.000 -0.066 0.000 1.320 4 I HN -0.077 nan 8.210 nan 0.000 0.458 5 I N 5.764 126.320 120.570 -0.022 0.000 2.587 5 I HA -0.085 4.089 4.170 0.006 0.000 0.284 5 I C 0.591 176.723 176.117 0.024 0.000 1.134 5 I CA 0.220 61.519 61.300 -0.003 0.000 1.410 5 I CB 0.018 37.992 38.000 -0.042 0.000 1.392 5 I HN 0.535 nan 8.210 nan 0.000 0.545 6 H N 7.249 126.310 119.070 -0.015 0.000 2.864 6 H HA 0.446 5.005 4.556 0.005 0.000 0.281 6 H C -0.835 174.503 175.328 0.017 0.000 1.093 6 H CA -0.310 55.749 56.048 0.018 0.000 1.453 6 H CB 0.452 30.234 29.762 0.033 0.000 1.462 6 H HN 0.463 nan 8.280 nan 0.000 0.480 7 L N 4.714 125.779 121.223 -0.262 0.000 2.360 7 L HA 0.435 4.778 4.340 0.006 0.000 0.271 7 L C 0.440 177.219 176.870 -0.152 0.000 1.057 7 L CA -0.594 54.166 54.840 -0.133 0.000 0.803 7 L CB 1.784 43.796 42.059 -0.078 0.000 1.207 7 L HN 0.774 nan 8.230 nan 0.000 0.445 8 T N -3.827 110.735 114.554 0.014 0.000 2.901 8 T HA 0.268 4.621 4.350 0.006 0.000 0.293 8 T C 0.336 175.099 174.700 0.104 0.000 1.084 8 T CA -0.815 61.312 62.100 0.046 0.000 1.008 8 T CB 1.694 70.614 68.868 0.086 0.000 1.170 8 T HN 0.465 nan 8.240 nan 0.000 0.509 9 D N 0.871 121.315 120.400 0.074 0.000 2.182 9 D HA -0.100 4.543 4.640 0.006 0.000 0.201 9 D C 1.281 177.642 176.300 0.102 0.000 0.986 9 D CA 1.560 55.604 54.000 0.074 0.000 0.847 9 D CB -0.226 40.594 40.800 0.032 0.000 0.942 9 D HN 0.694 nan 8.370 nan 0.000 0.467 10 D N -0.216 120.234 120.400 0.083 0.000 2.178 10 D HA -0.109 4.535 4.640 0.006 0.000 0.202 10 D C 2.014 178.363 176.300 0.082 0.000 0.974 10 D CA 1.260 55.304 54.000 0.073 0.000 0.841 10 D CB -0.300 40.535 40.800 0.058 0.000 0.953 10 D HN 0.258 nan 8.370 nan 0.000 0.478 11 S N -1.204 114.553 115.700 0.096 0.000 2.502 11 S HA 0.065 4.539 4.470 0.006 0.000 0.215 11 S C 1.729 176.365 174.600 0.060 0.000 1.009 11 S CA -0.582 57.656 58.200 0.063 0.000 0.908 11 S CB -0.581 62.646 63.200 0.045 0.000 0.801 11 S HN 0.147 nan 8.310 nan 0.000 0.505 12 F N 3.156 123.089 119.950 -0.028 0.000 2.063 12 F HA -0.181 4.348 4.527 0.003 0.000 0.298 12 F C 2.088 177.850 175.800 -0.062 0.000 1.109 12 F CA 2.222 60.190 58.000 -0.054 0.000 1.212 12 F CB -0.714 38.282 39.000 -0.007 0.000 0.973 12 F HN 0.278 nan 8.300 nan 0.000 0.480 13 D N -1.064 119.448 120.400 0.188 0.000 2.127 13 D HA -0.295 4.349 4.640 0.006 0.000 0.190 13 D C 2.274 178.551 176.300 -0.038 0.000 1.000 13 D CA 2.533 56.589 54.000 0.094 0.000 0.839 13 D CB -0.424 40.438 40.800 0.105 0.000 0.955 13 D HN 0.375 nan 8.370 nan 0.000 0.446 14 T N -1.443 113.088 114.554 -0.038 0.000 2.851 14 T HA -0.099 4.254 4.350 0.006 0.000 0.262 14 T C 1.367 176.000 174.700 -0.113 0.000 1.043 14 T CA 1.500 63.567 62.100 -0.056 0.000 1.140 14 T CB -0.338 68.516 68.868 -0.024 0.000 0.872 14 T HN 0.030 nan 8.240 nan 0.000 0.446 15 D N 0.618 120.922 120.400 -0.159 0.000 2.117 15 D HA 0.001 4.644 4.640 0.006 0.000 0.198 15 D C 2.211 178.319 176.300 -0.321 0.000 0.982 15 D CA 1.002 54.877 54.000 -0.207 0.000 0.828 15 D CB -0.282 40.397 40.800 -0.202 0.000 0.967 15 D HN 0.390 nan 8.370 nan 0.000 0.464 16 V N 0.371 119.967 119.914 -0.530 0.000 2.484 16 V HA -0.001 4.122 4.120 0.006 0.000 0.236 16 V C 2.541 178.343 176.094 -0.486 0.000 1.062 16 V CA 0.448 62.314 62.300 -0.724 0.000 1.081 16 V CB -0.446 30.464 31.823 -1.522 0.000 0.751 16 V HN 0.071 nan 8.190 nan 0.000 0.484 17 L N -0.229 120.766 121.223 -0.380 0.000 2.056 17 L HA -0.036 4.307 4.340 0.006 0.000 0.207 17 L C 1.008 177.844 176.870 -0.057 0.000 1.078 17 L CA 1.097 55.861 54.840 -0.126 0.000 0.749 17 L CB -0.428 41.642 42.059 0.017 0.000 0.901 17 L HN 0.213 nan 8.230 nan 0.000 0.433 18 K N 1.670 122.027 120.400 -0.072 0.000 2.142 18 K HA 0.520 4.843 4.320 0.006 0.000 0.250 18 K C -0.599 175.967 176.600 -0.058 0.000 1.148 18 K CA 0.127 56.389 56.287 -0.041 0.000 1.040 18 K CB 0.583 33.065 32.500 -0.030 0.000 1.569 18 K HN 0.114 nan 8.250 nan 0.000 0.361 19 A N 2.105 124.896 122.820 -0.047 0.000 2.513 19 A HA 0.346 4.669 4.320 0.006 0.000 0.296 19 A C -1.229 176.342 177.584 -0.021 0.000 1.052 19 A CA -0.930 51.078 52.037 -0.049 0.000 0.714 19 A CB 1.060 20.008 19.000 -0.086 0.000 1.279 19 A HN 0.334 nan 8.150 nan 0.000 0.397 20 D N 0.967 121.357 120.400 -0.016 0.000 2.341 20 D HA 0.555 5.199 4.640 0.006 0.000 0.245 20 D C 0.945 177.242 176.300 -0.005 0.000 1.106 20 D CA 1.873 55.870 54.000 -0.005 0.000 0.905 20 D CB 1.422 42.219 40.800 -0.005 0.000 1.202 20 D HN 1.547 nan 8.370 nan 0.000 0.426 21 G N 0.159 108.961 108.800 0.004 0.000 2.795 21 G HA2 0.208 4.172 3.960 0.006 0.000 0.664 21 G HA3 0.208 4.172 3.960 0.006 0.000 0.664 21 G C -0.335 174.572 174.900 0.011 0.000 1.381 21 G CA -0.395 44.708 45.100 0.005 0.000 0.853 21 G HN 0.710 nan 8.290 nan 0.000 0.545 22 A N -0.542 122.285 122.820 0.011 0.000 2.340 22 A HA 0.783 5.106 4.320 0.006 0.000 0.268 22 A C 0.220 177.812 177.584 0.013 0.000 1.100 22 A CA 0.468 52.515 52.037 0.017 0.000 0.803 22 A CB 0.893 19.892 19.000 -0.002 0.000 1.043 22 A HN 2.182 nan 8.150 nan 0.000 0.488 23 I N 2.182 122.776 120.570 0.040 0.000 2.534 23 I HA 0.471 4.645 4.170 0.006 0.000 0.286 23 I C -1.658 174.508 176.117 0.082 0.000 1.094 23 I CA -0.796 60.518 61.300 0.024 0.000 1.055 23 I CB 1.472 39.450 38.000 -0.037 0.000 1.225 23 I HN 0.614 nan 8.210 nan 0.000 0.435 24 L N 8.761 130.008 121.223 0.039 0.000 2.275 24 L HA 0.625 4.969 4.340 0.006 0.000 0.288 24 L C -1.141 175.767 176.870 0.064 0.000 1.046 24 L CA -0.143 54.744 54.840 0.078 0.000 0.805 24 L CB 1.466 43.542 42.059 0.029 0.000 1.193 24 L HN 0.431 nan 8.230 nan 0.000 0.426 25 V N 4.014 124.010 119.914 0.137 0.000 2.459 25 V HA 0.380 4.503 4.120 0.006 0.000 0.295 25 V C -0.766 175.356 176.094 0.048 0.000 1.029 25 V CA -0.686 61.638 62.300 0.040 0.000 0.874 25 V CB 1.659 33.523 31.823 0.068 0.000 0.985 25 V HN 0.766 nan 8.190 nan 0.000 0.438 26 D N 3.509 123.871 120.400 -0.063 0.000 2.392 26 D HA 0.425 5.068 4.640 0.006 0.000 0.228 26 D C -0.977 175.332 176.300 0.016 0.000 1.074 26 D CA -0.241 53.770 54.000 0.019 0.000 0.838 26 D CB 0.730 41.507 40.800 -0.040 0.000 1.067 26 D HN 0.258 nan 8.370 nan 0.000 0.511 27 F N 5.389 125.434 119.950 0.158 0.000 2.404 27 F HA 0.430 4.959 4.527 0.005 0.000 0.358 27 F C 0.034 175.937 175.800 0.172 0.000 1.120 27 F CA -0.517 57.578 58.000 0.158 0.000 1.144 27 F CB 0.569 39.621 39.000 0.087 0.000 1.133 27 F HN 0.326 nan 8.300 nan 0.000 0.495 28 W N 2.614 123.915 121.300 0.003 0.000 3.042 28 W HA 0.894 5.557 4.660 0.005 0.000 0.342 28 W C -1.978 174.415 176.519 -0.209 0.000 1.240 28 W CA -1.842 55.425 57.345 -0.130 0.000 1.166 28 W CB 1.284 30.665 29.460 -0.133 0.000 1.469 28 W HN 0.662 nan 8.180 nan 0.000 0.579 29 A N 0.569 123.015 122.820 -0.624 0.000 2.606 29 A HA 0.455 4.778 4.320 0.006 0.000 0.293 29 A C 0.283 177.415 177.584 -0.753 0.000 1.082 29 A CA -0.134 51.277 52.037 -1.043 0.000 0.685 29 A CB 1.856 20.268 19.000 -0.981 0.000 1.284 29 A HN 0.703 nan 8.150 nan 0.000 0.408 30 E N 0.574 120.425 120.200 -0.582 0.000 2.118 30 E HA -0.150 4.203 4.350 0.006 0.000 0.195 30 E C 1.521 178.096 176.600 -0.041 0.000 0.992 30 E CA 2.589 58.926 56.400 -0.105 0.000 0.804 30 E CB -0.083 29.616 29.700 -0.002 0.000 0.741 30 E HN 0.751 nan 8.360 nan 0.000 0.458 31 W N -0.860 120.456 121.300 0.026 0.000 2.961 31 W HA 0.106 4.770 4.660 0.005 0.000 0.240 31 W C 0.091 176.643 176.519 0.055 0.000 1.305 31 W CA -0.225 57.140 57.345 0.033 0.000 1.465 31 W CB -1.193 28.270 29.460 0.006 0.000 1.135 31 W HN 0.089 nan 8.180 nan 0.000 0.688 32 C N 3.716 122.859 119.300 -0.263 0.000 2.168 32 C HA 0.564 5.027 4.460 0.006 0.000 0.333 32 C C 2.156 177.139 174.990 -0.012 0.000 1.106 32 C CA 0.319 59.191 59.018 -0.243 0.000 1.574 32 C CB -0.458 26.883 27.740 -0.664 0.000 2.055 32 C HN 0.462 nan 8.230 nan 0.000 0.473 33 G N 6.353 115.204 108.800 0.085 0.000 2.491 33 G HA2 -0.135 3.829 3.960 0.006 0.000 0.218 33 G HA3 -0.135 3.829 3.960 0.006 0.000 0.218 33 G C -0.573 174.352 174.900 0.042 0.000 1.180 33 G CA 1.184 46.328 45.100 0.072 0.000 0.774 33 G HN 0.618 nan 8.290 nan 0.000 0.562 34 P HA -0.012 nan 4.420 nan 0.000 0.218 34 P C 1.803 179.107 177.300 0.005 0.000 1.149 34 P CA 0.865 63.978 63.100 0.021 0.000 0.817 34 P CB -0.162 31.554 31.700 0.026 0.000 0.785 35 C N -0.682 118.621 119.300 0.005 0.000 2.422 35 C HA -0.087 4.376 4.460 0.006 0.000 0.279 35 C C 2.391 177.366 174.990 -0.025 0.000 1.305 35 C CA 0.949 59.974 59.018 0.012 0.000 1.757 35 C CB -1.450 26.332 27.740 0.069 0.000 1.962 35 C HN 0.257 nan 8.230 nan 0.000 0.499 36 K N -0.038 120.357 120.400 -0.008 0.000 2.186 36 K HA 0.095 4.418 4.320 0.006 0.000 0.202 36 K C 2.131 178.702 176.600 -0.048 0.000 1.052 36 K CA 0.813 57.076 56.287 -0.041 0.000 0.965 36 K CB -0.119 32.385 32.500 0.007 0.000 0.746 36 K HN 0.309 nan 8.250 nan 0.000 0.457 37 M N 0.661 120.246 119.600 -0.024 0.000 2.149 37 M HA -0.104 4.379 4.480 0.006 0.000 0.261 37 M C 2.158 178.437 176.300 -0.036 0.000 1.064 37 M CA 1.600 56.887 55.300 -0.022 0.000 1.102 37 M CB -0.659 31.937 32.600 -0.006 0.000 1.369 37 M HN 0.249 nan 8.290 nan 0.000 0.408 38 I N -3.066 117.476 120.570 -0.048 0.000 3.728 38 I HA 0.199 4.373 4.170 0.006 0.000 0.307 38 I C 2.219 178.282 176.117 -0.090 0.000 1.276 38 I CA 0.429 61.695 61.300 -0.056 0.000 1.285 38 I CB -0.512 37.462 38.000 -0.044 0.000 1.038 38 I HN -0.006 nan 8.210 nan 0.000 0.445 39 A N 3.263 126.005 122.820 -0.130 0.000 1.858 39 A HA -0.021 4.302 4.320 0.006 0.000 0.216 39 A C 0.391 177.896 177.584 -0.131 0.000 1.190 39 A CA 1.804 53.729 52.037 -0.187 0.000 0.617 39 A CB -2.041 16.794 19.000 -0.274 0.000 0.827 39 A HN 0.445 nan 8.150 nan 0.000 0.443 40 P HA -0.080 nan 4.420 nan 0.000 0.223 40 P C 1.424 178.695 177.300 -0.048 0.000 1.151 40 P CA 0.856 63.916 63.100 -0.066 0.000 0.787 40 P CB -0.161 31.510 31.700 -0.048 0.000 0.788 41 I N -0.644 119.899 120.570 -0.045 0.000 2.315 41 I HA -0.199 3.975 4.170 0.006 0.000 0.248 41 I C 2.435 178.534 176.117 -0.030 0.000 1.117 41 I CA 1.129 62.413 61.300 -0.028 0.000 1.404 41 I CB -0.567 37.419 38.000 -0.023 0.000 1.071 41 I HN -0.154 nan 8.210 nan 0.000 0.419 42 L N 0.072 121.263 121.223 -0.054 0.000 2.201 42 L HA -0.195 4.149 4.340 0.006 0.000 0.212 42 L C 2.038 178.878 176.870 -0.049 0.000 1.105 42 L CA 0.931 55.735 54.840 -0.060 0.000 0.775 42 L CB -0.646 41.358 42.059 -0.092 0.000 0.913 42 L HN 0.235 nan 8.230 nan 0.000 0.440 43 D N 0.356 120.725 120.400 -0.051 0.000 2.084 43 D HA -0.189 4.454 4.640 0.006 0.000 0.194 43 D C 2.082 178.376 176.300 -0.009 0.000 0.990 43 D CA 1.299 55.277 54.000 -0.037 0.000 0.826 43 D CB -0.091 40.684 40.800 -0.042 0.000 0.971 43 D HN 0.409 nan 8.370 nan 0.000 0.453 44 E N -0.039 120.160 120.200 -0.001 0.000 2.118 44 E HA -0.164 4.190 4.350 0.006 0.000 0.195 44 E C 2.152 178.788 176.600 0.060 0.000 0.992 44 E CA 0.482 56.895 56.400 0.022 0.000 0.804 44 E CB -0.001 29.712 29.700 0.022 0.000 0.741 44 E HN 0.188 nan 8.360 nan 0.000 0.458 45 I N 1.245 121.849 120.570 0.058 0.000 2.202 45 I HA -0.209 3.965 4.170 0.006 0.000 0.242 45 I C 2.384 178.568 176.117 0.112 0.000 1.091 45 I CA 1.145 62.507 61.300 0.103 0.000 1.368 45 I CB -0.729 37.255 38.000 -0.026 0.000 1.058 45 I HN 0.003 nan 8.210 nan 0.000 0.410 46 A N -0.225 122.617 122.820 0.036 0.000 1.958 46 A HA -0.360 3.963 4.320 0.006 0.000 0.221 46 A C 2.068 179.686 177.584 0.057 0.000 1.178 46 A CA 2.665 54.721 52.037 0.032 0.000 0.642 46 A CB -1.012 17.986 19.000 -0.003 0.000 0.816 46 A HN 0.535 nan 8.150 nan 0.000 0.453 47 D N -1.237 119.195 120.400 0.054 0.000 2.146 47 D HA -0.066 4.577 4.640 0.006 0.000 0.209 47 D C 1.877 178.208 176.300 0.052 0.000 0.973 47 D CA 1.298 55.323 54.000 0.041 0.000 0.860 47 D CB -0.219 40.594 40.800 0.021 0.000 1.015 47 D HN 0.522 nan 8.370 nan 0.000 0.465 48 E N -1.259 118.990 120.200 0.081 0.000 2.209 48 E HA -0.181 4.173 4.350 0.006 0.000 0.196 48 E C 1.003 177.569 176.600 -0.057 0.000 0.993 48 E CA 0.944 57.359 56.400 0.025 0.000 0.819 48 E CB -0.059 29.678 29.700 0.060 0.000 0.745 48 E HN 0.529 nan 8.360 nan 0.000 0.477 49 Y N 0.627 120.916 120.300 -0.018 0.000 2.467 49 Y HA 0.078 4.631 4.550 0.006 0.000 0.250 49 Y C 0.538 176.425 175.900 -0.022 0.000 1.155 49 Y CA -0.754 57.334 58.100 -0.021 0.000 1.249 49 Y CB 0.317 38.763 38.460 -0.024 0.000 1.146 49 Y HN -0.002 nan 8.280 nan 0.000 0.524 50 Q N 0.299 120.157 119.800 0.097 0.000 2.354 50 Q HA 0.167 4.510 4.340 0.006 0.000 0.310 50 Q C 1.194 177.208 176.000 0.024 0.000 1.104 50 Q CA 1.013 56.843 55.803 0.046 0.000 0.968 50 Q CB 0.372 29.123 28.738 0.021 0.000 1.251 50 Q HN 0.487 nan 8.270 nan 0.000 0.411 51 G N 2.312 111.122 108.800 0.017 0.000 2.157 51 G HA2 -0.347 3.616 3.960 0.006 0.000 0.248 51 G HA3 -0.347 3.616 3.960 0.006 0.000 0.248 51 G C 0.380 175.286 174.900 0.011 0.000 0.979 51 G CA 0.595 45.698 45.100 0.004 0.000 0.650 51 G HN 0.972 nan 8.290 nan 0.000 0.529 52 K N -2.262 118.159 120.400 0.035 0.000 2.464 52 K HA 0.519 4.842 4.320 0.006 0.000 0.181 52 K C -0.150 176.485 176.600 0.059 0.000 1.786 52 K CA -0.169 56.143 56.287 0.043 0.000 1.021 52 K CB 0.312 32.840 32.500 0.046 0.000 1.603 52 K HN 0.756 nan 8.250 nan 0.000 0.570 53 L N 1.475 122.741 121.223 0.071 0.000 2.445 53 L HA 0.561 4.904 4.340 0.006 0.000 0.262 53 L C -1.714 175.170 176.870 0.022 0.000 0.974 53 L CA 0.021 54.889 54.840 0.046 0.000 0.822 53 L CB 2.633 44.726 42.059 0.056 0.000 1.339 53 L HN 0.169 nan 8.230 nan 0.000 0.409 54 T N 3.160 117.711 114.554 -0.005 0.000 2.823 54 T HA 0.739 5.092 4.350 0.006 0.000 0.279 54 T C -1.004 173.677 174.700 -0.032 0.000 0.998 54 T CA -0.389 61.698 62.100 -0.021 0.000 0.994 54 T CB 1.635 70.481 68.868 -0.037 0.000 0.960 54 T HN 0.346 nan 8.240 nan 0.000 0.448 55 V N 2.183 122.075 119.914 -0.038 0.000 2.555 55 V HA 0.917 5.041 4.120 0.006 0.000 0.302 55 V C -0.122 175.934 176.094 -0.064 0.000 1.038 55 V CA -0.699 61.572 62.300 -0.048 0.000 0.887 55 V CB 1.423 33.217 31.823 -0.048 0.000 0.991 55 V HN 1.118 nan 8.190 nan 0.000 0.434 56 A N 4.517 127.291 122.820 -0.078 0.000 2.587 56 A HA 0.896 5.219 4.320 0.006 0.000 0.293 56 A C -1.099 176.416 177.584 -0.115 0.000 1.087 56 A CA -0.884 51.094 52.037 -0.098 0.000 0.692 56 A CB 1.981 20.904 19.000 -0.128 0.000 1.291 56 A HN 0.722 nan 8.150 nan 0.000 0.407 57 K N 0.723 121.057 120.400 -0.111 0.000 2.316 57 K HA 0.606 4.929 4.320 0.006 0.000 0.251 57 K C -1.503 175.060 176.600 -0.061 0.000 0.934 57 K CA -0.583 55.660 56.287 -0.074 0.000 0.802 57 K CB 2.231 34.682 32.500 -0.081 0.000 1.171 57 K HN 0.465 nan 8.250 nan 0.000 0.426 58 L N 3.616 124.786 121.223 -0.088 0.000 2.319 58 L HA 0.360 4.703 4.340 0.006 0.000 0.281 58 L C -1.090 175.732 176.870 -0.079 0.000 1.005 58 L CA -0.423 54.323 54.840 -0.156 0.000 0.828 58 L CB 1.391 43.215 42.059 -0.391 0.000 1.227 58 L HN 0.734 nan 8.230 nan 0.000 0.415 59 N N 5.306 123.895 118.700 -0.186 0.000 2.411 59 N HA 0.092 4.836 4.740 0.006 0.000 0.259 59 N C 1.219 176.549 175.510 -0.300 0.000 1.103 59 N CA -0.262 52.458 53.050 -0.550 0.000 0.954 59 N CB 1.047 39.177 38.487 -0.594 0.000 1.085 59 N HN 0.780 nan 8.380 nan 0.000 0.485 60 I N 0.750 121.167 120.570 -0.255 0.000 2.439 60 I HA -0.065 4.109 4.170 0.006 0.000 0.251 60 I C 0.851 176.945 176.117 -0.038 0.000 1.139 60 I CA 0.856 62.125 61.300 -0.052 0.000 1.438 60 I CB -0.015 38.022 38.000 0.062 0.000 1.085 60 I HN 0.193 nan 8.210 nan 0.000 0.427 61 D N 1.458 121.807 120.400 -0.085 0.000 2.117 61 D HA -0.181 4.463 4.640 0.006 0.000 0.197 61 D C 2.223 178.503 176.300 -0.034 0.000 0.987 61 D CA 1.506 55.495 54.000 -0.020 0.000 0.829 61 D CB -0.275 40.516 40.800 -0.015 0.000 0.961 61 D HN 0.576 nan 8.370 nan 0.000 0.460 62 Q N -0.388 119.367 119.800 -0.075 0.000 2.432 62 Q HA 0.104 4.448 4.340 0.006 0.000 0.205 62 Q C -0.161 175.831 176.000 -0.014 0.000 0.945 62 Q CA 0.401 56.184 55.803 -0.034 0.000 0.924 62 Q CB 0.466 29.188 28.738 -0.026 0.000 1.016 62 Q HN 0.178 nan 8.270 nan 0.000 0.503 63 N N 0.389 119.075 118.700 -0.024 0.000 2.725 63 N HA 0.145 4.888 4.740 0.006 0.000 0.248 63 N C -2.515 172.998 175.510 0.006 0.000 1.402 63 N CA -0.852 52.195 53.050 -0.005 0.000 0.766 63 N CB 1.559 40.039 38.487 -0.011 0.000 1.223 63 N HN -0.004 nan 8.380 nan 0.000 0.515 64 P HA 0.071 nan 4.420 nan 0.000 0.241 64 P C 1.469 178.774 177.300 0.009 0.000 1.191 64 P CA 0.463 63.572 63.100 0.015 0.000 0.771 64 P CB 0.329 32.036 31.700 0.012 0.000 0.929 65 G N -0.540 108.260 108.800 0.000 0.000 2.421 65 G HA2 -0.157 3.806 3.960 0.006 0.000 0.217 65 G HA3 -0.157 3.806 3.960 0.006 0.000 0.217 65 G C 1.350 176.229 174.900 -0.034 0.000 1.143 65 G CA 0.969 46.061 45.100 -0.015 0.000 0.784 65 G HN 0.172 nan 8.290 nan 0.000 0.541 66 T N 1.362 115.895 114.554 -0.035 0.000 2.814 66 T HA 0.175 4.529 4.350 0.006 0.000 0.254 66 T C 2.881 177.601 174.700 0.033 0.000 1.037 66 T CA 1.164 63.215 62.100 -0.081 0.000 1.143 66 T CB -0.358 68.379 68.868 -0.218 0.000 0.866 66 T HN 0.305 nan 8.240 nan 0.000 0.431 67 A N 2.315 125.183 122.820 0.080 0.000 1.892 67 A HA -0.056 4.267 4.320 0.006 0.000 0.218 67 A C 0.101 177.665 177.584 -0.034 0.000 1.188 67 A CA 1.537 53.569 52.037 -0.008 0.000 0.631 67 A CB -1.726 17.269 19.000 -0.009 0.000 0.822 67 A HN 0.359 nan 8.150 nan 0.000 0.447 68 P HA -0.199 nan 4.420 nan 0.000 0.216 68 P C 1.038 178.281 177.300 -0.095 0.000 1.154 68 P CA 1.696 64.765 63.100 -0.052 0.000 0.865 68 P CB -0.137 31.537 31.700 -0.044 0.000 0.789 69 K N -2.166 118.146 120.400 -0.146 0.000 2.281 69 K HA -0.153 4.170 4.320 0.006 0.000 0.203 69 K C 0.864 177.142 176.600 -0.538 0.000 1.046 69 K CA 1.271 57.359 56.287 -0.332 0.000 0.938 69 K CB -0.360 31.885 32.500 -0.425 0.000 0.737 69 K HN 0.336 nan 8.250 nan 0.000 0.458 70 Y N -0.621 119.640 120.300 -0.066 0.000 2.612 70 Y HA 0.228 4.781 4.550 0.005 0.000 0.250 70 Y C 0.965 176.805 175.900 -0.101 0.000 1.175 70 Y CA -0.223 57.837 58.100 -0.067 0.000 1.205 70 Y CB 1.058 39.476 38.460 -0.070 0.000 1.201 70 Y HN 0.100 nan 8.280 nan 0.000 0.532 71 G N 1.670 110.463 108.800 -0.012 0.000 2.323 71 G HA2 -0.325 3.638 3.960 0.006 0.000 0.292 71 G HA3 -0.325 3.638 3.960 0.006 0.000 0.292 71 G C -0.056 174.814 174.900 -0.051 0.000 1.040 71 G CA 0.087 45.170 45.100 -0.030 0.000 0.942 71 G HN 0.391 nan 8.290 nan 0.000 0.506 72 I N 0.313 120.827 120.570 -0.093 0.000 2.396 72 I HA 0.313 4.487 4.170 0.006 0.000 0.289 72 I C 0.963 177.030 176.117 -0.083 0.000 1.056 72 I CA -0.151 61.056 61.300 -0.156 0.000 1.365 72 I CB 0.611 38.382 38.000 -0.381 0.000 1.407 72 I HN 0.140 nan 8.210 nan 0.000 0.509 73 R N 5.694 126.163 120.500 -0.053 0.000 2.513 73 R HA 0.540 4.883 4.340 0.006 0.000 0.283 73 R C -0.510 175.797 176.300 0.012 0.000 1.535 73 R CA -0.763 55.330 56.100 -0.012 0.000 1.315 73 R CB 1.451 31.743 30.300 -0.013 0.000 1.163 73 R HN 0.870 nan 8.270 nan 0.000 0.573 74 G N 2.767 111.596 108.800 0.048 0.000 3.225 74 G HA2 -0.115 3.849 3.960 0.006 0.000 0.686 74 G HA3 -0.115 3.849 3.960 0.006 0.000 0.686 74 G C -0.403 174.541 174.900 0.074 0.000 1.105 74 G CA -0.812 44.343 45.100 0.091 0.000 0.831 74 G HN 0.577 nan 8.290 nan 0.000 0.578 75 I N 0.582 121.217 120.570 0.109 0.000 2.863 75 I HA 0.899 5.072 4.170 0.006 0.000 0.311 75 I C -1.912 174.234 176.117 0.049 0.000 1.026 75 I CA -3.041 58.300 61.300 0.067 0.000 1.077 75 I CB 2.201 40.223 38.000 0.036 0.000 1.262 75 I HN 0.375 nan 8.210 nan 0.000 0.461 76 P HA 0.188 nan 4.420 nan 0.000 0.271 76 P C -0.779 176.555 177.300 0.056 0.000 1.216 76 P CA 0.093 63.230 63.100 0.061 0.000 0.776 76 P CB 0.840 32.564 31.700 0.039 0.000 0.881 77 T N 3.070 117.690 114.554 0.111 0.000 2.928 77 T HA 0.462 4.815 4.350 0.006 0.000 0.296 77 T C -0.295 174.518 174.700 0.189 0.000 1.000 77 T CA -0.415 61.729 62.100 0.073 0.000 0.989 77 T CB 0.614 69.474 68.868 -0.014 0.000 1.005 77 T HN 0.194 nan 8.240 nan 0.000 0.442 78 L N 4.174 125.449 121.223 0.087 0.000 2.305 78 L HA 0.584 4.928 4.340 0.006 0.000 0.284 78 L C -0.587 176.373 176.870 0.151 0.000 1.013 78 L CA -0.830 54.097 54.840 0.145 0.000 0.819 78 L CB 1.157 43.244 42.059 0.048 0.000 1.227 78 L HN 0.349 nan 8.230 nan 0.000 0.417 79 L N 4.599 125.982 121.223 0.266 0.000 2.307 79 L HA 0.458 4.802 4.340 0.006 0.000 0.284 79 L C -0.624 176.341 176.870 0.159 0.000 1.023 79 L CA -0.758 54.173 54.840 0.151 0.000 0.810 79 L CB 2.169 44.301 42.059 0.123 0.000 1.231 79 L HN 0.417 nan 8.230 nan 0.000 0.423 80 L N 3.724 124.986 121.223 0.064 0.000 2.262 80 L HA 0.471 4.815 4.340 0.006 0.000 0.288 80 L C -0.831 175.971 176.870 -0.114 0.000 1.035 80 L CA 0.233 55.098 54.840 0.041 0.000 0.820 80 L CB 0.583 42.640 42.059 -0.003 0.000 1.204 80 L HN 0.197 nan 8.230 nan 0.000 0.424 81 F N 4.436 124.388 119.950 0.003 0.000 2.404 81 F HA 0.524 5.055 4.527 0.007 0.000 0.339 81 F C 0.315 176.106 175.800 -0.016 0.000 1.105 81 F CA -0.358 57.639 58.000 -0.005 0.000 1.087 81 F CB 1.222 40.204 39.000 -0.030 0.000 1.143 81 F HN 0.310 nan 8.300 nan 0.000 0.491 82 K N 2.482 122.973 120.400 0.152 0.000 2.397 82 K HA 0.287 4.610 4.320 0.006 0.000 0.253 82 K C -0.516 176.148 176.600 0.107 0.000 0.932 82 K CA -0.983 55.362 56.287 0.097 0.000 0.795 82 K CB 1.504 34.029 32.500 0.042 0.000 1.159 82 K HN 0.521 nan 8.250 nan 0.000 0.424 83 N N 1.452 120.201 118.700 0.081 0.000 2.710 83 N HA -0.215 4.528 4.740 0.006 0.000 0.249 83 N C 0.497 176.068 175.510 0.103 0.000 1.059 83 N CA 1.560 54.652 53.050 0.070 0.000 0.720 83 N CB -1.069 37.450 38.487 0.054 0.000 0.983 83 N HN 1.145 nan 8.380 nan 0.000 0.544 84 G N -1.306 107.582 108.800 0.147 0.000 2.143 84 G HA2 -0.309 3.654 3.960 0.006 0.000 0.248 84 G HA3 -0.309 3.654 3.960 0.006 0.000 0.248 84 G C -0.210 174.891 174.900 0.334 0.000 0.991 84 G CA 0.737 45.955 45.100 0.196 0.000 0.689 84 G HN 0.623 nan 8.290 nan 0.000 0.522 85 E N -0.739 119.657 120.200 0.327 0.000 2.314 85 E HA 0.591 4.945 4.350 0.006 0.000 0.272 85 E C 0.276 176.904 176.600 0.047 0.000 0.884 85 E CA -0.645 55.897 56.400 0.238 0.000 0.753 85 E CB 2.015 31.796 29.700 0.135 0.000 1.213 85 E HN 0.382 nan 8.360 nan 0.000 0.432 86 V N 3.410 123.213 119.914 -0.184 0.000 2.599 86 V HA 0.272 4.395 4.120 0.006 0.000 0.300 86 V C 0.921 176.907 176.094 -0.180 0.000 1.034 86 V CA 1.158 63.185 62.300 -0.455 0.000 1.115 86 V CB 0.898 32.469 31.823 -0.419 0.000 0.934 86 V HN 0.902 nan 8.190 nan 0.000 0.485 87 A N 3.541 126.267 122.820 -0.158 0.000 2.127 87 A HA 0.809 5.133 4.320 0.006 0.000 0.204 87 A C 0.816 178.383 177.584 -0.028 0.000 1.243 87 A CA 0.735 52.733 52.037 -0.066 0.000 0.887 87 A CB 0.331 19.299 19.000 -0.053 0.000 0.933 87 A HN 1.409 nan 8.150 nan 0.000 0.479 88 A N -1.178 121.639 122.820 -0.006 0.000 2.599 88 A HA 0.613 4.936 4.320 0.006 0.000 0.294 88 A C -0.521 177.173 177.584 0.182 0.000 1.055 88 A CA 0.223 52.334 52.037 0.124 0.000 0.683 88 A CB 0.267 19.397 19.000 0.216 0.000 1.278 88 A HN 1.001 nan 8.150 nan 0.000 0.412 89 T N -0.537 114.095 114.554 0.131 0.000 2.903 89 T HA 0.820 5.174 4.350 0.006 0.000 0.299 89 T C -1.170 173.384 174.700 -0.244 0.000 1.093 89 T CA -0.801 61.292 62.100 -0.011 0.000 1.002 89 T CB 2.070 70.906 68.868 -0.053 0.000 1.127 89 T HN 0.624 nan 8.240 nan 0.000 0.488 90 K N 2.287 122.439 120.400 -0.413 0.000 2.507 90 K HA 0.571 4.894 4.320 0.006 0.000 0.252 90 K C -1.521 174.927 176.600 -0.252 0.000 0.943 90 K CA -0.614 55.372 56.287 -0.500 0.000 0.808 90 K CB 2.135 34.035 32.500 -1.000 0.000 1.142 90 K HN 0.656 nan 8.250 nan 0.000 0.426 91 V N 2.459 122.274 119.914 -0.165 0.000 2.483 91 V HA 0.737 4.861 4.120 0.006 0.000 0.295 91 V C 0.553 176.604 176.094 -0.072 0.000 1.035 91 V CA 0.391 62.637 62.300 -0.091 0.000 0.896 91 V CB 1.069 32.853 31.823 -0.064 0.000 0.986 91 V HN 1.019 nan 8.190 nan 0.000 0.447 92 G N 3.721 112.497 108.800 -0.040 0.000 2.655 92 G HA2 0.309 4.272 3.960 0.006 0.000 0.680 92 G HA3 0.309 4.272 3.960 0.006 0.000 0.680 92 G C -0.197 174.686 174.900 -0.029 0.000 1.302 92 G CA -0.271 44.815 45.100 -0.023 0.000 0.872 92 G HN 1.491 nan 8.290 nan 0.000 0.540 93 A N -0.719 122.091 122.820 -0.015 0.000 2.332 93 A HA 0.944 5.267 4.320 0.006 0.000 0.258 93 A C 0.221 177.789 177.584 -0.026 0.000 1.087 93 A CA 1.091 53.118 52.037 -0.016 0.000 0.802 93 A CB 0.485 19.484 19.000 -0.002 0.000 1.042 93 A HN 2.361 nan 8.150 nan 0.000 0.489 94 L N -1.146 120.063 121.223 -0.024 0.000 2.720 94 L HA 0.776 5.120 4.340 0.006 0.000 0.261 94 L C 0.093 176.957 176.870 -0.011 0.000 1.046 94 L CA -0.558 54.268 54.840 -0.023 0.000 0.886 94 L CB 0.757 42.792 42.059 -0.039 0.000 1.493 94 L HN 0.773 nan 8.230 nan 0.000 0.407 95 S N -0.933 114.765 115.700 -0.002 0.000 2.719 95 S HA 0.550 5.023 4.470 0.006 0.000 0.285 95 S C 0.805 175.413 174.600 0.012 0.000 1.137 95 S CA 0.086 58.289 58.200 0.004 0.000 1.012 95 S CB 1.369 64.574 63.200 0.008 0.000 1.134 95 S HN 0.887 nan 8.310 nan 0.000 0.544 96 K N 0.268 120.678 120.400 0.016 0.000 2.001 96 K HA 0.023 4.346 4.320 0.006 0.000 0.208 96 K C 2.209 178.833 176.600 0.040 0.000 1.048 96 K CA 1.428 57.731 56.287 0.026 0.000 0.932 96 K CB -1.360 31.156 32.500 0.026 0.000 0.715 96 K HN 0.768 nan 8.250 nan 0.000 0.437 97 G N 0.718 109.541 108.800 0.038 0.000 2.505 97 G HA2 -0.323 3.640 3.960 0.006 0.000 0.220 97 G HA3 -0.323 3.640 3.960 0.006 0.000 0.220 97 G C 1.375 176.306 174.900 0.053 0.000 1.145 97 G CA 1.021 46.148 45.100 0.045 0.000 0.761 97 G HN 0.440 nan 8.290 nan 0.000 0.571 98 Q N -0.859 118.967 119.800 0.044 0.000 2.046 98 Q HA -0.028 4.315 4.340 0.006 0.000 0.200 98 Q C 2.536 178.588 176.000 0.087 0.000 0.975 98 Q CA 1.152 56.985 55.803 0.049 0.000 0.836 98 Q CB -0.266 28.483 28.738 0.019 0.000 0.896 98 Q HN 0.430 nan 8.270 nan 0.000 0.428 99 L N 1.282 122.551 121.223 0.077 0.000 2.017 99 L HA -0.183 4.161 4.340 0.006 0.000 0.208 99 L C 2.137 179.076 176.870 0.115 0.000 1.073 99 L CA 1.888 56.802 54.840 0.124 0.000 0.745 99 L CB -0.403 41.692 42.059 0.060 0.000 0.894 99 L HN 0.011 nan 8.230 nan 0.000 0.432 100 K N -1.251 119.194 120.400 0.074 0.000 2.063 100 K HA -0.243 4.080 4.320 0.006 0.000 0.208 100 K C 2.378 179.035 176.600 0.095 0.000 1.048 100 K CA 1.777 58.116 56.287 0.087 0.000 0.928 100 K CB -0.492 32.087 32.500 0.132 0.000 0.713 100 K HN 0.652 nan 8.250 nan 0.000 0.442 101 C N 0.387 119.748 119.300 0.100 0.000 2.467 101 C HA -0.014 4.450 4.460 0.006 0.000 0.279 101 C C 2.395 177.453 174.990 0.113 0.000 1.347 101 C CA -0.077 58.996 59.018 0.092 0.000 1.748 101 C CB -1.280 26.509 27.740 0.082 0.000 1.977 101 C HN 0.576 nan 8.230 nan 0.000 0.501 102 F N 2.118 122.061 119.950 -0.012 0.000 2.069 102 F HA -0.074 4.456 4.527 0.005 0.000 0.298 102 F C 1.933 177.713 175.800 -0.033 0.000 1.113 102 F CA 2.066 60.051 58.000 -0.025 0.000 1.214 102 F CB -0.866 38.112 39.000 -0.037 0.000 0.978 102 F HN 0.207 nan 8.300 nan 0.000 0.474 103 L N 0.027 121.059 121.223 -0.319 0.000 2.017 103 L HA -0.220 4.123 4.340 0.006 0.000 0.208 103 L C 2.130 178.894 176.870 -0.176 0.000 1.073 103 L CA 1.571 56.159 54.840 -0.420 0.000 0.745 103 L CB -0.938 40.839 42.059 -0.471 0.000 0.894 103 L HN 0.062 nan 8.230 nan 0.000 0.432 104 D N -0.795 119.595 120.400 -0.018 0.000 2.311 104 D HA -0.151 4.493 4.640 0.006 0.000 0.212 104 D C 1.970 178.266 176.300 -0.007 0.000 0.972 104 D CA 0.992 55.020 54.000 0.047 0.000 0.887 104 D CB -0.138 40.709 40.800 0.080 0.000 0.915 104 D HN 0.399 nan 8.370 nan 0.000 0.497 105 C N 0.197 119.466 119.300 -0.052 0.000 2.780 105 C HA 0.167 4.631 4.460 0.006 0.000 0.267 105 C C 1.871 176.817 174.990 -0.073 0.000 1.266 105 C CA -0.362 58.631 59.018 -0.043 0.000 1.709 105 C CB -0.362 27.370 27.740 -0.013 0.000 1.975 105 C HN 0.333 nan 8.230 nan 0.000 0.582 106 N N 0.500 119.113 118.700 -0.144 0.000 2.250 106 N HA 0.238 4.982 4.740 0.006 0.000 0.190 106 N C 0.224 175.674 175.510 -0.099 0.000 1.116 106 N CA 0.325 53.291 53.050 -0.140 0.000 0.881 106 N CB 0.668 39.017 38.487 -0.231 0.000 1.006 106 N HN 0.445 nan 8.380 nan 0.000 0.491 107 L N 0.000 121.177 121.223 -0.076 0.000 2.949 107 L HA 0.000 4.343 4.340 0.006 0.000 0.249 107 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 107 L CB 0.000 42.063 42.059 0.007 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502