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 1keb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKLIAS ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 0.000 174.589 174.600 -0.019 0.000 1.055 1 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 2 D N 2.169 122.560 120.400 -0.015 0.000 2.312 2 D HA -0.042 4.593 4.640 -0.009 0.000 0.211 2 D C 1.056 177.352 176.300 -0.006 0.000 0.964 2 D CA 0.516 54.510 54.000 -0.010 0.000 0.877 2 D CB -0.089 40.705 40.800 -0.009 0.000 0.924 2 D HN 0.553 nan 8.370 nan 0.000 0.515 3 K N -0.152 120.244 120.400 -0.007 0.000 2.374 3 K HA 0.210 4.525 4.320 -0.009 0.000 0.202 3 K C 0.123 176.720 176.600 -0.005 0.000 1.040 3 K CA -0.416 55.870 56.287 -0.003 0.000 1.085 3 K CB 1.344 33.845 32.500 0.002 0.000 0.873 3 K HN 0.066 nan 8.250 nan 0.000 0.539 4 I N 2.733 123.297 120.570 -0.009 0.000 2.342 4 I HA 0.172 4.336 4.170 -0.009 0.000 0.291 4 I C 0.171 176.293 176.117 0.009 0.000 1.010 4 I CA -0.795 60.498 61.300 -0.013 0.000 1.308 4 I CB 0.631 38.612 38.000 -0.031 0.000 1.400 4 I HN -0.054 nan 8.210 nan 0.000 0.488 5 I N 5.849 126.422 120.570 0.005 0.000 2.395 5 I HA 0.097 4.261 4.170 -0.009 0.000 0.289 5 I C 0.611 176.762 176.117 0.058 0.000 1.023 5 I CA -0.197 61.117 61.300 0.024 0.000 1.350 5 I CB 0.315 38.308 38.000 -0.012 0.000 1.409 5 I HN 0.486 nan 8.210 nan 0.000 0.507 6 H N 7.655 126.725 119.070 -0.000 0.000 2.640 6 H HA 0.418 4.975 4.556 0.002 0.000 0.297 6 H C -1.083 174.261 175.328 0.026 0.000 1.073 6 H CA -0.392 55.672 56.048 0.027 0.000 1.305 6 H CB 0.786 30.570 29.762 0.036 0.000 1.404 6 H HN 0.466 nan 8.280 nan 0.000 0.459 7 L N 4.106 125.182 121.223 -0.245 0.000 2.387 7 L HA 0.384 4.719 4.340 -0.009 0.000 0.266 7 L C 0.821 177.567 176.870 -0.207 0.000 1.059 7 L CA -0.603 54.154 54.840 -0.138 0.000 0.801 7 L CB 1.844 43.880 42.059 -0.038 0.000 1.223 7 L HN 0.689 nan 8.230 nan 0.000 0.456 8 T N -4.455 110.082 114.554 -0.029 0.000 2.812 8 T HA 0.261 4.606 4.350 -0.009 0.000 0.294 8 T C 0.160 174.899 174.700 0.064 0.000 1.159 8 T CA -0.747 61.352 62.100 -0.001 0.000 1.008 8 T CB 1.676 70.575 68.868 0.051 0.000 1.289 8 T HN 0.421 nan 8.240 nan 0.000 0.514 9 D N 0.268 120.695 120.400 0.045 0.000 2.219 9 D HA -0.033 4.601 4.640 -0.009 0.000 0.205 9 D C 1.255 177.608 176.300 0.088 0.000 0.970 9 D CA 0.986 55.020 54.000 0.056 0.000 0.851 9 D CB -0.046 40.769 40.800 0.024 0.000 0.943 9 D HN 0.541 nan 8.370 nan 0.000 0.488 10 D N -0.488 119.955 120.400 0.073 0.000 2.224 10 D HA -0.061 4.573 4.640 -0.009 0.000 0.205 10 D C 1.898 178.242 176.300 0.074 0.000 0.965 10 D CA 0.768 54.808 54.000 0.067 0.000 0.852 10 D CB 0.066 40.898 40.800 0.052 0.000 0.947 10 D HN 0.222 nan 8.370 nan 0.000 0.494 11 S N -1.120 114.631 115.700 0.085 0.000 2.523 11 S HA 0.047 4.511 4.470 -0.009 0.000 0.217 11 S C 1.670 176.300 174.600 0.051 0.000 0.996 11 S CA -0.561 57.673 58.200 0.056 0.000 0.921 11 S CB -0.332 62.891 63.200 0.039 0.000 0.829 11 S HN 0.075 nan 8.310 nan 0.000 0.495 12 F N 3.566 123.496 119.950 -0.033 0.000 2.095 12 F HA -0.126 4.368 4.527 -0.056 0.000 0.298 12 F C 1.635 177.400 175.800 -0.058 0.000 1.104 12 F CA 2.057 60.023 58.000 -0.057 0.000 1.232 12 F CB -0.330 38.657 39.000 -0.022 0.000 0.987 12 F HN 0.149 nan 8.300 nan 0.000 0.475 13 D N -0.808 119.669 120.400 0.129 0.000 2.178 13 D HA -0.131 4.503 4.640 -0.009 0.000 0.201 13 D C 2.226 178.485 176.300 -0.068 0.000 0.980 13 D CA 1.742 55.771 54.000 0.050 0.000 0.842 13 D CB -0.475 40.383 40.800 0.098 0.000 0.948 13 D HN 0.310 nan 8.370 nan 0.000 0.472 14 T N 0.421 114.932 114.554 -0.072 0.000 2.818 14 T HA -0.063 4.282 4.350 -0.009 0.000 0.246 14 T C 1.239 175.855 174.700 -0.141 0.000 1.036 14 T CA 0.782 62.834 62.100 -0.080 0.000 1.160 14 T CB -0.234 68.609 68.868 -0.040 0.000 0.869 14 T HN -0.037 nan 8.240 nan 0.000 0.419 15 D N 0.751 121.053 120.400 -0.164 0.000 2.182 15 D HA -0.054 4.580 4.640 -0.009 0.000 0.201 15 D C 1.962 178.078 176.300 -0.306 0.000 0.986 15 D CA 0.715 54.599 54.000 -0.193 0.000 0.847 15 D CB -0.168 40.535 40.800 -0.163 0.000 0.942 15 D HN 0.219 nan 8.370 nan 0.000 0.467 16 V N -0.204 119.399 119.914 -0.518 0.000 2.721 16 V HA 0.029 4.143 4.120 -0.009 0.000 0.236 16 V C 2.393 178.184 176.094 -0.506 0.000 1.116 16 V CA 0.218 62.098 62.300 -0.699 0.000 1.148 16 V CB -0.271 30.670 31.823 -1.470 0.000 0.886 16 V HN 0.089 nan 8.190 nan 0.000 0.490 17 L N 0.035 120.987 121.223 -0.451 0.000 2.131 17 L HA -0.116 4.218 4.340 -0.009 0.000 0.210 17 L C 1.933 178.746 176.870 -0.095 0.000 1.092 17 L CA 1.556 56.285 54.840 -0.186 0.000 0.759 17 L CB -0.500 41.525 42.059 -0.057 0.000 0.903 17 L HN 0.305 nan 8.230 nan 0.000 0.435 18 K N -0.021 120.315 120.400 -0.106 0.000 2.410 18 K HA 0.285 4.599 4.320 -0.009 0.000 0.200 18 K C 0.234 176.798 176.600 -0.060 0.000 1.023 18 K CA -0.279 55.972 56.287 -0.059 0.000 1.149 18 K CB 0.550 33.023 32.500 -0.046 0.000 0.859 18 K HN 0.126 nan 8.250 nan 0.000 0.514 19 A N 1.258 124.028 122.820 -0.085 0.000 2.317 19 A HA 0.323 4.637 4.320 -0.009 0.000 0.327 19 A C -1.086 176.477 177.584 -0.036 0.000 1.178 19 A CA -0.658 51.339 52.037 -0.067 0.000 0.817 19 A CB 0.692 19.634 19.000 -0.096 0.000 1.189 19 A HN 0.009 nan 8.150 nan 0.000 0.489 20 D N 0.812 121.201 120.400 -0.019 0.000 2.329 20 D HA 0.641 5.276 4.640 -0.009 0.000 0.232 20 D C 0.512 176.813 176.300 0.000 0.000 1.088 20 D CA 1.343 55.342 54.000 -0.002 0.000 0.835 20 D CB 1.407 42.207 40.800 0.001 0.000 1.078 20 D HN 1.063 nan 8.370 nan 0.000 0.495 21 G N 0.652 109.459 108.800 0.011 0.000 2.357 21 G HA2 0.462 4.416 3.960 -0.009 0.000 0.289 21 G HA3 0.462 4.416 3.960 -0.009 0.000 0.289 21 G C -1.542 173.374 174.900 0.026 0.000 1.302 21 G CA -0.321 44.787 45.100 0.014 0.000 0.936 21 G HN 0.541 nan 8.290 nan 0.000 0.513 22 A N -0.339 122.498 122.820 0.028 0.000 2.292 22 A HA 0.846 5.160 4.320 -0.009 0.000 0.319 22 A C -0.243 177.366 177.584 0.042 0.000 1.206 22 A CA -0.453 51.608 52.037 0.040 0.000 0.835 22 A CB 0.412 19.427 19.000 0.025 0.000 1.164 22 A HN 1.020 nan 8.150 nan 0.000 0.505 23 I N 2.730 123.346 120.570 0.077 0.000 2.499 23 I HA 0.262 4.427 4.170 -0.009 0.000 0.288 23 I C -1.047 175.148 176.117 0.131 0.000 1.048 23 I CA -0.696 60.642 61.300 0.064 0.000 1.062 23 I CB 1.969 39.971 38.000 0.003 0.000 1.238 23 I HN 0.560 nan 8.210 nan 0.000 0.426 24 L N 8.269 129.540 121.223 0.080 0.000 2.257 24 L HA 0.501 4.835 4.340 -0.009 0.000 0.290 24 L C -0.686 176.235 176.870 0.084 0.000 1.044 24 L CA -0.178 54.723 54.840 0.101 0.000 0.810 24 L CB 1.294 43.382 42.059 0.048 0.000 1.193 24 L HN 0.326 nan 8.230 nan 0.000 0.425 25 V N 4.487 124.492 119.914 0.150 0.000 2.370 25 V HA 0.322 4.436 4.120 -0.009 0.000 0.283 25 V C -0.527 175.564 176.094 -0.005 0.000 1.023 25 V CA -0.640 61.687 62.300 0.044 0.000 0.857 25 V CB 1.434 33.328 31.823 0.118 0.000 0.985 25 V HN 0.714 nan 8.190 nan 0.000 0.443 26 D N 4.342 124.690 120.400 -0.087 0.000 2.373 26 D HA 0.345 4.979 4.640 -0.009 0.000 0.227 26 D C -0.797 175.491 176.300 -0.021 0.000 1.091 26 D CA -0.255 53.739 54.000 -0.009 0.000 0.840 26 D CB 0.576 41.355 40.800 -0.035 0.000 1.060 26 D HN 0.259 nan 8.370 nan 0.000 0.502 27 F N 5.187 125.215 119.950 0.130 0.000 2.411 27 F HA 0.419 4.997 4.527 0.085 0.000 0.355 27 F C 0.294 176.180 175.800 0.143 0.000 1.117 27 F CA -0.471 57.597 58.000 0.112 0.000 1.139 27 F CB 0.605 39.627 39.000 0.036 0.000 1.120 27 F HN 0.317 nan 8.300 nan 0.000 0.493 28 W N 2.379 123.671 121.300 -0.014 0.000 3.003 28 W HA 0.899 5.527 4.660 -0.053 0.000 0.362 28 W C -1.974 174.406 176.519 -0.232 0.000 1.213 28 W CA -1.887 55.374 57.345 -0.141 0.000 1.157 28 W CB 1.255 30.630 29.460 -0.142 0.000 1.493 28 W HN 0.676 nan 8.180 nan 0.000 0.589 29 A N 0.260 122.746 122.820 -0.556 0.000 2.605 29 A HA 0.406 4.721 4.320 -0.009 0.000 0.294 29 A C 0.470 177.713 177.584 -0.569 0.000 1.062 29 A CA -0.394 51.070 52.037 -0.956 0.000 0.682 29 A CB 1.530 19.806 19.000 -1.207 0.000 1.278 29 A HN 0.581 nan 8.150 nan 0.000 0.410 30 E N 0.947 120.911 120.200 -0.393 0.000 2.209 30 E HA -0.153 4.191 4.350 -0.009 0.000 0.196 30 E C 1.367 177.975 176.600 0.014 0.000 0.993 30 E CA 1.923 58.323 56.400 0.000 0.000 0.819 30 E CB -0.044 29.703 29.700 0.078 0.000 0.745 30 E HN 0.876 nan 8.360 nan 0.000 0.477 31 W N -0.071 121.264 121.300 0.057 0.000 3.047 31 W HA 0.156 4.822 4.660 0.010 0.000 0.250 31 W C 0.728 177.283 176.519 0.060 0.000 1.314 31 W CA -0.519 56.854 57.345 0.047 0.000 1.540 31 W CB -0.934 28.537 29.460 0.018 0.000 1.127 31 W HN -0.076 nan 8.180 nan 0.000 0.679 32 C N 3.977 123.138 119.300 -0.231 0.000 2.322 32 C HA 0.555 5.009 4.460 -0.009 0.000 0.343 32 C C 2.141 177.136 174.990 0.008 0.000 1.190 32 C CA 0.480 59.418 59.018 -0.133 0.000 1.704 32 C CB -0.246 27.219 27.740 -0.459 0.000 2.293 32 C HN 0.467 nan 8.230 nan 0.000 0.523 33 G N 6.708 115.554 108.800 0.077 0.000 2.480 33 G HA2 -0.111 3.843 3.960 -0.009 0.000 0.216 33 G HA3 -0.111 3.843 3.960 -0.009 0.000 0.216 33 G C -0.596 174.321 174.900 0.028 0.000 1.200 33 G CA 1.102 46.236 45.100 0.058 0.000 0.782 33 G HN 0.634 nan 8.290 nan 0.000 0.554 34 P HA -0.052 nan 4.420 nan 0.000 0.217 34 P C 1.820 179.116 177.300 -0.007 0.000 1.148 34 P CA 0.983 64.088 63.100 0.008 0.000 0.828 34 P CB -0.151 31.557 31.700 0.014 0.000 0.783 35 C N -0.500 118.798 119.300 -0.004 0.000 2.411 35 C HA -0.118 4.336 4.460 -0.009 0.000 0.279 35 C C 2.412 177.373 174.990 -0.048 0.000 1.288 35 C CA 0.840 59.856 59.018 -0.004 0.000 1.764 35 C CB -1.357 26.412 27.740 0.049 0.000 1.974 35 C HN 0.317 nan 8.230 nan 0.000 0.498 36 K N 0.667 121.046 120.400 -0.035 0.000 2.097 36 K HA -0.049 4.265 4.320 -0.009 0.000 0.205 36 K C 1.820 178.379 176.600 -0.067 0.000 1.050 36 K CA 1.052 57.301 56.287 -0.063 0.000 0.938 36 K CB -0.234 32.251 32.500 -0.024 0.000 0.718 36 K HN 0.505 nan 8.250 nan 0.000 0.442 37 L N 0.799 121.996 121.223 -0.043 0.000 2.017 37 L HA -0.181 4.153 4.340 -0.009 0.000 0.208 37 L C 2.366 179.204 176.870 -0.054 0.000 1.073 37 L CA 1.255 56.072 54.840 -0.039 0.000 0.745 37 L CB -0.492 41.553 42.059 -0.024 0.000 0.894 37 L HN 0.136 nan 8.230 nan 0.000 0.432 38 I N 0.096 120.629 120.570 -0.062 0.000 2.286 38 I HA -0.271 3.893 4.170 -0.009 0.000 0.248 38 I C 2.762 178.817 176.117 -0.103 0.000 1.115 38 I CA 1.095 62.351 61.300 -0.073 0.000 1.392 38 I CB -0.470 37.488 38.000 -0.071 0.000 1.065 38 I HN 0.219 nan 8.210 nan 0.000 0.418 39 A N 0.683 123.416 122.820 -0.145 0.000 2.015 39 A HA -0.183 4.131 4.320 -0.009 0.000 0.219 39 A C 2.415 179.911 177.584 -0.147 0.000 1.163 39 A CA 1.858 53.772 52.037 -0.204 0.000 0.646 39 A CB -0.631 18.179 19.000 -0.316 0.000 0.806 39 A HN 0.535 nan 8.150 nan 0.000 0.448 40 S N -0.025 115.612 115.700 -0.104 0.000 2.522 40 S HA 0.017 4.481 4.470 -0.009 0.000 0.227 40 S C 1.441 176.008 174.600 -0.055 0.000 0.986 40 S CA 0.879 59.035 58.200 -0.075 0.000 0.929 40 S CB -0.616 62.551 63.200 -0.055 0.000 0.769 40 S HN 0.882 nan 8.310 nan 0.000 0.529 41 I N -2.709 117.829 120.570 -0.053 0.000 4.082 41 I HA 0.360 4.524 4.170 -0.009 0.000 0.337 41 I C 1.525 177.625 176.117 -0.028 0.000 1.352 41 I CA -0.244 61.038 61.300 -0.031 0.000 1.097 41 I CB -0.129 37.859 38.000 -0.019 0.000 1.048 41 I HN 0.098 nan 8.210 nan 0.000 0.393 42 L N 1.218 122.410 121.223 -0.052 0.000 2.093 42 L HA -0.115 4.220 4.340 -0.009 0.000 0.208 42 L C 2.073 178.927 176.870 -0.027 0.000 1.085 42 L CA 1.375 56.186 54.840 -0.049 0.000 0.755 42 L CB -0.655 41.353 42.059 -0.084 0.000 0.904 42 L HN 0.279 nan 8.230 nan 0.000 0.435 43 D N -0.053 120.328 120.400 -0.032 0.000 2.149 43 D HA -0.241 4.394 4.640 -0.009 0.000 0.198 43 D C 2.010 178.313 176.300 0.005 0.000 0.990 43 D CA 1.274 55.263 54.000 -0.017 0.000 0.839 43 D CB 0.035 40.820 40.800 -0.025 0.000 0.948 43 D HN 0.412 nan 8.370 nan 0.000 0.460 44 E N 0.144 120.350 120.200 0.010 0.000 2.106 44 E HA -0.137 4.207 4.350 -0.009 0.000 0.192 44 E C 2.089 178.732 176.600 0.071 0.000 0.984 44 E CA 0.498 56.916 56.400 0.030 0.000 0.806 44 E CB 0.135 29.850 29.700 0.026 0.000 0.750 44 E HN 0.078 nan 8.360 nan 0.000 0.458 45 I N 1.455 122.072 120.570 0.079 0.000 2.202 45 I HA -0.202 3.962 4.170 -0.009 0.000 0.242 45 I C 2.623 178.846 176.117 0.177 0.000 1.091 45 I CA 1.297 62.687 61.300 0.150 0.000 1.368 45 I CB -1.579 36.447 38.000 0.044 0.000 1.058 45 I HN 0.163 nan 8.210 nan 0.000 0.410 46 A N 0.509 123.378 122.820 0.083 0.000 1.940 46 A HA -0.230 4.085 4.320 -0.009 0.000 0.219 46 A C 1.996 179.629 177.584 0.081 0.000 1.176 46 A CA 2.059 54.139 52.037 0.071 0.000 0.631 46 A CB -0.563 18.452 19.000 0.026 0.000 0.814 46 A HN 0.353 nan 8.150 nan 0.000 0.446 47 D N -0.497 119.942 120.400 0.064 0.000 2.103 47 D HA -0.068 4.566 4.640 -0.009 0.000 0.199 47 D C 2.001 178.323 176.300 0.036 0.000 0.978 47 D CA 1.282 55.306 54.000 0.039 0.000 0.829 47 D CB -0.368 40.444 40.800 0.020 0.000 0.981 47 D HN 0.613 nan 8.370 nan 0.000 0.464 48 E N -0.709 119.522 120.200 0.052 0.000 2.153 48 E HA -0.161 4.183 4.350 -0.009 0.000 0.194 48 E C 0.847 177.353 176.600 -0.156 0.000 0.988 48 E CA 0.772 57.142 56.400 -0.049 0.000 0.811 48 E CB -0.008 29.660 29.700 -0.053 0.000 0.746 48 E HN 0.415 nan 8.360 nan 0.000 0.466 49 Y N 0.892 121.193 120.300 0.001 0.000 2.555 49 Y HA 0.092 4.650 4.550 0.014 0.000 0.259 49 Y C 0.558 176.458 175.900 -0.001 0.000 1.179 49 Y CA -0.473 57.628 58.100 0.001 0.000 1.230 49 Y CB 0.055 38.519 38.460 0.007 0.000 1.146 49 Y HN 0.004 nan 8.280 nan 0.000 0.526 50 Q N -0.060 119.801 119.800 0.102 0.000 2.395 50 Q HA 0.360 4.694 4.340 -0.009 0.000 0.271 50 Q C 1.127 177.152 176.000 0.042 0.000 1.026 50 Q CA 0.866 56.707 55.803 0.063 0.000 0.900 50 Q CB 0.899 29.657 28.738 0.035 0.000 1.266 50 Q HN 0.494 nan 8.270 nan 0.000 0.430 51 G N 2.890 111.712 108.800 0.037 0.000 2.258 51 G HA2 -0.330 3.624 3.960 -0.009 0.000 0.233 51 G HA3 -0.330 3.624 3.960 -0.009 0.000 0.233 51 G C 0.559 175.479 174.900 0.033 0.000 1.006 51 G CA 0.404 45.519 45.100 0.024 0.000 0.620 51 G HN 0.810 nan 8.290 nan 0.000 0.511 52 K N -1.212 119.223 120.400 0.059 0.000 2.554 52 K HA 0.707 5.022 4.320 -0.009 0.000 0.211 52 K C -0.005 176.642 176.600 0.079 0.000 1.226 52 K CA -0.152 56.175 56.287 0.067 0.000 1.025 52 K CB 0.942 33.492 32.500 0.083 0.000 1.021 52 K HN 0.774 nan 8.250 nan 0.000 0.600 53 L N 0.918 122.191 121.223 0.084 0.000 2.545 53 L HA 0.445 4.780 4.340 -0.009 0.000 0.258 53 L C -1.964 174.931 176.870 0.042 0.000 0.942 53 L CA 0.045 54.921 54.840 0.060 0.000 0.855 53 L CB 2.574 44.669 42.059 0.059 0.000 1.374 53 L HN 0.105 nan 8.230 nan 0.000 0.411 54 T N 3.418 117.984 114.554 0.019 0.000 2.807 54 T HA 0.699 5.043 4.350 -0.009 0.000 0.279 54 T C -0.905 173.794 174.700 -0.002 0.000 0.993 54 T CA -0.398 61.705 62.100 0.006 0.000 0.970 54 T CB 1.619 70.481 68.868 -0.010 0.000 0.950 54 T HN 0.370 nan 8.240 nan 0.000 0.441 55 V N 2.663 122.572 119.914 -0.008 0.000 2.398 55 V HA 0.838 4.952 4.120 -0.009 0.000 0.286 55 V C 0.126 176.203 176.094 -0.029 0.000 1.026 55 V CA -0.683 61.606 62.300 -0.018 0.000 0.868 55 V CB 1.144 32.953 31.823 -0.023 0.000 0.982 55 V HN 1.091 nan 8.190 nan 0.000 0.443 56 A N 5.157 127.954 122.820 -0.038 0.000 2.454 56 A HA 0.919 5.233 4.320 -0.009 0.000 0.302 56 A C -0.765 176.776 177.584 -0.070 0.000 1.079 56 A CA -0.897 51.109 52.037 -0.053 0.000 0.731 56 A CB 1.800 20.757 19.000 -0.072 0.000 1.299 56 A HN 0.766 nan 8.150 nan 0.000 0.413 57 K N 0.216 120.580 120.400 -0.059 0.000 2.371 57 K HA 0.717 5.032 4.320 -0.009 0.000 0.251 57 K C -1.734 174.860 176.600 -0.011 0.000 0.934 57 K CA -0.456 55.819 56.287 -0.020 0.000 0.798 57 K CB 2.717 35.203 32.500 -0.023 0.000 1.204 57 K HN 0.546 nan 8.250 nan 0.000 0.427 58 L N 2.304 123.527 121.223 -0.001 0.000 2.482 58 L HA 0.344 4.678 4.340 -0.009 0.000 0.269 58 L C -1.234 175.534 176.870 -0.170 0.000 0.967 58 L CA -0.615 54.142 54.840 -0.138 0.000 0.851 58 L CB 1.526 43.391 42.059 -0.324 0.000 1.242 58 L HN 0.617 nan 8.230 nan 0.000 0.404 59 N N 5.298 123.811 118.700 -0.311 0.000 2.411 59 N HA 0.125 4.859 4.740 -0.009 0.000 0.259 59 N C 1.132 176.426 175.510 -0.360 0.000 1.103 59 N CA -0.184 52.429 53.050 -0.730 0.000 0.954 59 N CB 1.151 39.186 38.487 -0.753 0.000 1.085 59 N HN 0.861 nan 8.380 nan 0.000 0.485 60 I N 0.378 120.778 120.570 -0.284 0.000 2.830 60 I HA -0.034 4.131 4.170 -0.009 0.000 0.263 60 I C 0.560 176.644 176.117 -0.056 0.000 1.230 60 I CA 0.733 61.987 61.300 -0.078 0.000 1.480 60 I CB 0.074 38.089 38.000 0.024 0.000 1.095 60 I HN 0.204 nan 8.210 nan 0.000 0.455 61 D N 1.479 121.815 120.400 -0.107 0.000 2.137 61 D HA -0.115 4.519 4.640 -0.009 0.000 0.202 61 D C 2.245 178.521 176.300 -0.039 0.000 0.970 61 D CA 1.267 55.254 54.000 -0.021 0.000 0.837 61 D CB -0.103 40.698 40.800 0.003 0.000 0.981 61 D HN 0.577 nan 8.370 nan 0.000 0.475 62 Q N -0.133 119.617 119.800 -0.085 0.000 2.269 62 Q HA 0.080 4.415 4.340 -0.009 0.000 0.201 62 Q C 0.108 176.089 176.000 -0.031 0.000 0.946 62 Q CA 0.555 56.331 55.803 -0.046 0.000 0.877 62 Q CB 0.469 29.181 28.738 -0.043 0.000 0.963 62 Q HN 0.122 nan 8.270 nan 0.000 0.472 63 N N 1.020 119.691 118.700 -0.048 0.000 2.790 63 N HA 0.137 4.872 4.740 -0.009 0.000 0.256 63 N C -2.318 173.184 175.510 -0.013 0.000 1.409 63 N CA -0.847 52.187 53.050 -0.027 0.000 0.799 63 N CB 1.538 40.002 38.487 -0.039 0.000 1.170 63 N HN 0.086 nan 8.380 nan 0.000 0.507 64 P HA 0.031 nan 4.420 nan 0.000 0.241 64 P C 1.159 178.458 177.300 -0.002 0.000 1.191 64 P CA 0.494 63.596 63.100 0.004 0.000 0.771 64 P CB 0.411 32.114 31.700 0.004 0.000 0.929 65 G N -0.172 108.624 108.800 -0.008 0.000 2.494 65 G HA2 -0.088 3.866 3.960 -0.009 0.000 0.216 65 G HA3 -0.088 3.866 3.960 -0.009 0.000 0.216 65 G C 1.369 176.248 174.900 -0.035 0.000 1.140 65 G CA 0.659 45.748 45.100 -0.018 0.000 0.801 65 G HN 0.170 nan 8.290 nan 0.000 0.536 66 T N 1.620 116.146 114.554 -0.046 0.000 2.809 66 T HA 0.115 4.459 4.350 -0.009 0.000 0.260 66 T C 2.868 177.568 174.700 -0.001 0.000 1.039 66 T CA 1.204 63.244 62.100 -0.100 0.000 1.141 66 T CB -0.320 68.376 68.868 -0.287 0.000 0.869 66 T HN 0.304 nan 8.240 nan 0.000 0.437 67 A N 2.284 125.111 122.820 0.012 0.000 1.917 67 A HA -0.075 4.239 4.320 -0.009 0.000 0.219 67 A C 0.090 177.622 177.584 -0.088 0.000 1.182 67 A CA 1.532 53.478 52.037 -0.152 0.000 0.633 67 A CB -1.670 17.212 19.000 -0.197 0.000 0.819 67 A HN 0.383 nan 8.150 nan 0.000 0.448 68 P HA -0.108 nan 4.420 nan 0.000 0.222 68 P C 1.030 178.274 177.300 -0.093 0.000 1.147 68 P CA 1.159 64.220 63.100 -0.064 0.000 0.790 68 P CB -0.041 31.628 31.700 -0.051 0.000 0.780 69 K N -1.704 118.620 120.400 -0.125 0.000 2.280 69 K HA -0.102 4.213 4.320 -0.009 0.000 0.202 69 K C 0.727 177.012 176.600 -0.524 0.000 1.047 69 K CA 1.196 57.300 56.287 -0.304 0.000 0.942 69 K CB -0.242 32.038 32.500 -0.367 0.000 0.739 69 K HN 0.321 nan 8.250 nan 0.000 0.457 70 Y N -0.572 119.694 120.300 -0.055 0.000 2.612 70 Y HA 0.216 4.782 4.550 0.027 0.000 0.250 70 Y C 1.076 176.927 175.900 -0.082 0.000 1.175 70 Y CA -0.111 57.960 58.100 -0.048 0.000 1.205 70 Y CB 1.103 39.540 38.460 -0.038 0.000 1.201 70 Y HN 0.124 nan 8.280 nan 0.000 0.532 71 G N 1.377 110.168 108.800 -0.015 0.000 2.225 71 G HA2 -0.327 3.628 3.960 -0.009 0.000 0.267 71 G HA3 -0.327 3.628 3.960 -0.009 0.000 0.267 71 G C 0.170 175.045 174.900 -0.043 0.000 1.024 71 G CA 0.058 45.140 45.100 -0.030 0.000 0.784 71 G HN 0.397 nan 8.290 nan 0.000 0.507 72 I N -0.167 120.354 120.570 -0.082 0.000 2.683 72 I HA 0.061 4.225 4.170 -0.009 0.000 0.286 72 I C 1.752 177.822 176.117 -0.079 0.000 1.175 72 I CA 0.135 61.358 61.300 -0.128 0.000 1.429 72 I CB 0.796 38.621 38.000 -0.291 0.000 1.371 72 I HN 0.246 nan 8.210 nan 0.000 0.569 73 R N 4.613 125.082 120.500 -0.051 0.000 2.128 73 R HA 0.187 4.522 4.340 -0.009 0.000 0.211 73 R C 0.592 176.894 176.300 0.003 0.000 1.067 73 R CA 0.710 56.797 56.100 -0.022 0.000 1.010 73 R CB 0.493 30.784 30.300 -0.014 0.000 0.922 73 R HN 0.845 nan 8.270 nan 0.000 0.457 74 G N 0.493 109.297 108.800 0.006 0.000 2.687 74 G HA2 0.498 4.453 3.960 -0.009 0.000 0.291 74 G HA3 0.498 4.453 3.960 -0.009 0.000 0.291 74 G C -1.253 173.673 174.900 0.044 0.000 1.420 74 G CA -0.741 44.391 45.100 0.054 0.000 0.796 74 G HN 0.224 nan 8.290 nan 0.000 0.485 75 I N -1.656 118.963 120.570 0.081 0.000 2.785 75 I HA 0.730 4.894 4.170 -0.009 0.000 0.302 75 I C -2.451 173.688 176.117 0.037 0.000 1.069 75 I CA -2.665 58.662 61.300 0.045 0.000 1.045 75 I CB 2.607 40.610 38.000 0.004 0.000 1.236 75 I HN 0.308 nan 8.210 nan 0.000 0.429 76 P HA 0.262 nan 4.420 nan 0.000 0.275 76 P C -0.749 176.568 177.300 0.028 0.000 1.227 76 P CA 0.092 63.214 63.100 0.036 0.000 0.781 76 P CB 1.251 32.962 31.700 0.019 0.000 0.906 77 T N 2.752 117.349 114.554 0.072 0.000 2.921 77 T HA 0.496 4.840 4.350 -0.009 0.000 0.297 77 T C -0.395 174.387 174.700 0.136 0.000 1.013 77 T CA -0.447 61.678 62.100 0.042 0.000 0.990 77 T CB 0.841 69.694 68.868 -0.026 0.000 1.023 77 T HN 0.225 nan 8.240 nan 0.000 0.447 78 L N 3.743 124.986 121.223 0.034 0.000 2.333 78 L HA 0.630 4.964 4.340 -0.009 0.000 0.280 78 L C -0.861 176.051 176.870 0.070 0.000 1.004 78 L CA -0.868 54.005 54.840 0.056 0.000 0.820 78 L CB 1.514 43.506 42.059 -0.111 0.000 1.247 78 L HN 0.359 nan 8.230 nan 0.000 0.416 79 L N 4.292 125.621 121.223 0.177 0.000 2.341 79 L HA 0.504 4.839 4.340 -0.009 0.000 0.278 79 L C -0.850 176.061 176.870 0.069 0.000 1.005 79 L CA -0.753 54.121 54.840 0.057 0.000 0.818 79 L CB 2.378 44.432 42.059 -0.009 0.000 1.259 79 L HN 0.388 nan 8.230 nan 0.000 0.418 80 L N 3.473 124.691 121.223 -0.008 0.000 2.276 80 L HA 0.515 4.849 4.340 -0.009 0.000 0.286 80 L C -0.982 175.823 176.870 -0.109 0.000 1.024 80 L CA 0.211 55.077 54.840 0.043 0.000 0.826 80 L CB 0.634 42.736 42.059 0.073 0.000 1.211 80 L HN 0.199 nan 8.230 nan 0.000 0.422 81 F N 4.155 124.116 119.950 0.018 0.000 2.399 81 F HA 0.521 5.000 4.527 -0.080 0.000 0.334 81 F C 0.404 176.200 175.800 -0.006 0.000 1.097 81 F CA -0.367 57.635 58.000 0.004 0.000 1.076 81 F CB 1.298 40.285 39.000 -0.021 0.000 1.162 81 F HN 0.281 nan 8.300 nan 0.000 0.495 82 K N 2.423 122.923 120.400 0.167 0.000 2.535 82 K HA 0.240 4.554 4.320 -0.009 0.000 0.253 82 K C -0.580 176.081 176.600 0.101 0.000 0.953 82 K CA -0.676 55.669 56.287 0.095 0.000 0.863 82 K CB 1.122 33.647 32.500 0.043 0.000 1.111 82 K HN 0.697 nan 8.250 nan 0.000 0.431 83 N N 1.961 120.707 118.700 0.078 0.000 2.725 83 N HA -0.248 4.486 4.740 -0.009 0.000 0.251 83 N C 0.372 175.934 175.510 0.086 0.000 1.031 83 N CA 0.486 53.571 53.050 0.059 0.000 0.720 83 N CB -0.632 37.882 38.487 0.045 0.000 0.930 83 N HN 1.125 nan 8.380 nan 0.000 0.543 84 G N 0.070 108.941 108.800 0.118 0.000 2.148 84 G HA2 -0.330 3.625 3.960 -0.009 0.000 0.254 84 G HA3 -0.330 3.625 3.960 -0.009 0.000 0.254 84 G C -0.245 174.842 174.900 0.312 0.000 0.981 84 G CA 0.841 46.035 45.100 0.156 0.000 0.670 84 G HN 0.696 nan 8.290 nan 0.000 0.528 85 E N -0.328 120.065 120.200 0.323 0.000 2.293 85 E HA 0.549 4.893 4.350 -0.009 0.000 0.270 85 E C -0.060 176.608 176.600 0.112 0.000 0.879 85 E CA -0.918 55.635 56.400 0.255 0.000 0.756 85 E CB 2.055 31.838 29.700 0.138 0.000 1.208 85 E HN 0.128 nan 8.360 nan 0.000 0.428 86 V N 3.606 123.486 119.914 -0.056 0.000 2.446 86 V HA 0.184 4.298 4.120 -0.009 0.000 0.276 86 V C 0.810 176.815 176.094 -0.148 0.000 1.030 86 V CA 0.933 63.015 62.300 -0.364 0.000 1.033 86 V CB 0.647 32.271 31.823 -0.332 0.000 0.993 86 V HN 0.837 nan 8.190 nan 0.000 0.477 87 A N 4.207 126.940 122.820 -0.145 0.000 2.288 87 A HA 0.806 5.121 4.320 -0.009 0.000 0.216 87 A C 0.823 178.366 177.584 -0.068 0.000 1.199 87 A CA 0.663 52.657 52.037 -0.072 0.000 0.891 87 A CB 0.365 19.335 19.000 -0.051 0.000 0.923 87 A HN 1.180 nan 8.150 nan 0.000 0.500 88 A N -1.447 121.336 122.820 -0.062 0.000 2.605 88 A HA 0.663 4.977 4.320 -0.009 0.000 0.294 88 A C -0.733 176.930 177.584 0.131 0.000 1.062 88 A CA -0.243 51.813 52.037 0.032 0.000 0.682 88 A CB 0.742 19.709 19.000 -0.054 0.000 1.278 88 A HN 0.139 nan 8.150 nan 0.000 0.410 89 T N 0.924 115.599 114.554 0.201 0.000 2.912 89 T HA 0.721 5.065 4.350 -0.009 0.000 0.299 89 T C -1.002 173.733 174.700 0.059 0.000 1.052 89 T CA -0.469 61.693 62.100 0.103 0.000 0.996 89 T CB 1.737 70.617 68.868 0.019 0.000 1.070 89 T HN 0.700 nan 8.240 nan 0.000 0.465 90 K N 2.131 122.439 120.400 -0.153 0.000 2.553 90 K HA 0.649 4.963 4.320 -0.009 0.000 0.250 90 K C -1.146 175.335 176.600 -0.198 0.000 0.953 90 K CA -0.717 55.386 56.287 -0.308 0.000 0.800 90 K CB 1.296 33.260 32.500 -0.894 0.000 1.243 90 K HN 0.544 nan 8.250 nan 0.000 0.435 91 V N 0.774 120.614 119.914 -0.123 0.000 2.815 91 V HA 1.031 5.146 4.120 -0.009 0.000 0.314 91 V C 0.359 176.413 176.094 -0.066 0.000 1.064 91 V CA 0.171 62.425 62.300 -0.076 0.000 0.952 91 V CB 0.875 32.672 31.823 -0.043 0.000 1.020 91 V HN 1.077 nan 8.190 nan 0.000 0.439 92 G N 1.433 110.208 108.800 -0.042 0.000 2.757 92 G HA2 0.400 4.354 3.960 -0.009 0.000 0.638 92 G HA3 0.400 4.354 3.960 -0.009 0.000 0.638 92 G C 0.011 174.888 174.900 -0.038 0.000 1.344 92 G CA -0.064 45.020 45.100 -0.028 0.000 0.855 92 G HN 2.333 nan 8.290 nan 0.000 0.537 93 A N -0.639 122.167 122.820 -0.023 0.000 2.386 93 A HA 0.828 5.143 4.320 -0.009 0.000 0.248 93 A C 0.190 177.752 177.584 -0.036 0.000 1.082 93 A CA 1.132 53.154 52.037 -0.025 0.000 0.789 93 A CB 0.282 19.276 19.000 -0.010 0.000 1.025 93 A HN 2.323 nan 8.150 nan 0.000 0.490 94 L N -0.225 120.974 121.223 -0.040 0.000 2.506 94 L HA 0.713 5.047 4.340 -0.009 0.000 0.257 94 L C 0.058 176.913 176.870 -0.025 0.000 0.964 94 L CA -0.801 54.016 54.840 -0.038 0.000 0.836 94 L CB 0.839 42.858 42.059 -0.067 0.000 1.384 94 L HN 0.691 nan 8.230 nan 0.000 0.410 95 S N -0.340 115.353 115.700 -0.012 0.000 2.632 95 S HA 0.406 4.871 4.470 -0.009 0.000 0.267 95 S C 0.908 175.510 174.600 0.003 0.000 1.276 95 S CA -0.029 58.169 58.200 -0.003 0.000 0.998 95 S CB 1.279 64.482 63.200 0.004 0.000 0.953 95 S HN 0.903 nan 8.310 nan 0.000 0.547 96 K N 1.173 121.578 120.400 0.008 0.000 2.074 96 K HA -0.133 4.181 4.320 -0.009 0.000 0.209 96 K C 2.072 178.694 176.600 0.038 0.000 1.048 96 K CA 1.733 58.032 56.287 0.020 0.000 0.926 96 K CB -1.210 31.303 32.500 0.022 0.000 0.713 96 K HN 0.836 nan 8.250 nan 0.000 0.444 97 G N 0.502 109.323 108.800 0.035 0.000 2.418 97 G HA2 -0.279 3.676 3.960 -0.009 0.000 0.217 97 G HA3 -0.279 3.676 3.960 -0.009 0.000 0.217 97 G C 1.288 176.221 174.900 0.054 0.000 1.158 97 G CA 0.744 45.871 45.100 0.045 0.000 0.771 97 G HN 0.434 nan 8.290 nan 0.000 0.545 98 Q N -0.627 119.198 119.800 0.042 0.000 2.124 98 Q HA -0.036 4.299 4.340 -0.009 0.000 0.202 98 Q C 2.487 178.533 176.000 0.077 0.000 0.977 98 Q CA 0.983 56.816 55.803 0.050 0.000 0.850 98 Q CB -0.263 28.489 28.738 0.022 0.000 0.901 98 Q HN 0.416 nan 8.270 nan 0.000 0.429 99 L N 1.436 122.689 121.223 0.050 0.000 2.046 99 L HA -0.176 4.158 4.340 -0.009 0.000 0.208 99 L C 1.798 178.739 176.870 0.119 0.000 1.077 99 L CA 1.853 56.731 54.840 0.063 0.000 0.747 99 L CB -0.256 41.807 42.059 0.006 0.000 0.896 99 L HN -0.001 nan 8.230 nan 0.000 0.432 100 K N -0.555 119.908 120.400 0.104 0.000 2.097 100 K HA -0.177 4.138 4.320 -0.009 0.000 0.206 100 K C 1.971 178.657 176.600 0.143 0.000 1.049 100 K CA 1.687 58.063 56.287 0.149 0.000 0.933 100 K CB -0.195 32.411 32.500 0.176 0.000 0.717 100 K HN 0.477 nan 8.250 nan 0.000 0.442 101 E N 0.319 120.593 120.200 0.124 0.000 2.072 101 E HA -0.174 4.170 4.350 -0.009 0.000 0.191 101 E C 1.817 178.483 176.600 0.109 0.000 0.985 101 E CA 0.970 57.432 56.400 0.104 0.000 0.801 101 E CB -0.152 29.602 29.700 0.091 0.000 0.750 101 E HN 0.256 nan 8.360 nan 0.000 0.452 102 F N 1.439 121.386 119.950 -0.006 0.000 2.126 102 F HA -0.199 4.313 4.527 -0.025 0.000 0.299 102 F C 1.838 177.617 175.800 -0.035 0.000 1.096 102 F CA 1.263 59.250 58.000 -0.021 0.000 1.255 102 F CB 0.000 38.981 39.000 -0.032 0.000 0.997 102 F HN -0.081 nan 8.300 nan 0.000 0.479 103 L N -0.103 121.091 121.223 -0.048 0.000 2.044 103 L HA -0.180 4.155 4.340 -0.009 0.000 0.205 103 L C 2.200 179.003 176.870 -0.113 0.000 1.075 103 L CA 1.282 56.005 54.840 -0.196 0.000 0.747 103 L CB -0.880 41.000 42.059 -0.299 0.000 0.903 103 L HN 0.062 nan 8.230 nan 0.000 0.435 104 D N 0.528 120.942 120.400 0.023 0.000 2.149 104 D HA -0.169 4.466 4.640 -0.009 0.000 0.198 104 D C 2.159 178.445 176.300 -0.023 0.000 0.990 104 D CA 1.567 55.603 54.000 0.060 0.000 0.839 104 D CB 0.017 40.870 40.800 0.088 0.000 0.948 104 D HN 0.320 nan 8.370 nan 0.000 0.460 105 A N 0.491 123.266 122.820 -0.075 0.000 2.066 105 A HA -0.090 4.224 4.320 -0.009 0.000 0.218 105 A C 1.791 179.285 177.584 -0.150 0.000 1.157 105 A CA 0.929 52.909 52.037 -0.096 0.000 0.670 105 A CB -0.040 18.907 19.000 -0.089 0.000 0.804 105 A HN 0.118 nan 8.150 nan 0.000 0.453 106 N N -1.078 117.481 118.700 -0.235 0.000 2.197 106 N HA 0.261 4.996 4.740 -0.009 0.000 0.201 106 N C 0.158 175.577 175.510 -0.151 0.000 1.148 106 N CA 0.094 52.995 53.050 -0.247 0.000 0.883 106 N CB 0.529 38.743 38.487 -0.456 0.000 1.012 106 N HN 0.356 nan 8.380 nan 0.000 0.507 107 L N 0.185 121.348 121.223 -0.099 0.000 2.397 107 L HA 0.751 5.085 4.340 -0.009 0.000 0.266 107 L C 0.099 176.963 176.870 -0.010 0.000 1.040 107 L CA -0.645 54.173 54.840 -0.036 0.000 0.800 107 L CB 1.452 43.521 42.059 0.015 0.000 1.324 107 L HN -0.074 nan 8.230 nan 0.000 0.469 108 A N 0.000 122.824 122.820 0.007 0.000 2.254 108 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 108 A CA 0.000 52.041 52.037 0.007 0.000 0.836 108 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486