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 1e9m_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKIIFIEHNG TRHEVEAKPG LTVMEAARDN GVPGIDADCG GACACSTCHA DATA SEQUENCE YVDPAWVDKL PKALPTETDM IDFAYEPNPA TSRLTCQIKV TSLLDGLVVH DATA SEQUENCE LPEKQI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.556 177.584 -0.046 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 K N 2.653 123.016 120.400 -0.061 0.000 2.234 2 K HA 0.581 4.900 4.320 -0.002 0.000 0.282 2 K C -0.753 175.745 176.600 -0.171 0.000 1.039 2 K CA -0.381 55.858 56.287 -0.081 0.000 0.928 2 K CB 0.378 32.842 32.500 -0.060 0.000 1.039 2 K HN 0.542 nan 8.250 nan 0.000 0.470 3 I N 5.974 126.433 120.570 -0.185 0.000 2.436 3 I HA 0.309 4.478 4.170 -0.002 0.000 0.289 3 I C -0.357 175.511 176.117 -0.415 0.000 1.010 3 I CA -0.942 60.133 61.300 -0.375 0.000 1.098 3 I CB 1.357 39.135 38.000 -0.371 0.000 1.266 3 I HN 0.559 nan 8.210 nan 0.000 0.434 4 I N 6.303 126.551 120.570 -0.537 0.000 2.354 4 I HA 0.369 4.538 4.170 -0.002 0.000 0.292 4 I C -0.664 175.131 176.117 -0.537 0.000 0.989 4 I CA -0.160 60.914 61.300 -0.376 0.000 1.188 4 I CB 1.025 38.877 38.000 -0.248 0.000 1.342 4 I HN 0.201 nan 8.210 nan 0.000 0.457 5 F N 6.655 126.574 119.950 -0.053 0.000 2.426 5 F HA 0.585 5.111 4.527 -0.001 0.000 0.348 5 F C -0.004 175.821 175.800 0.041 0.000 1.124 5 F CA -0.554 57.430 58.000 -0.027 0.000 1.008 5 F CB 1.140 40.145 39.000 0.010 0.000 1.139 5 F HN 0.160 nan 8.300 nan 0.000 0.452 6 I N 3.243 123.905 120.570 0.154 0.000 2.382 6 I HA 0.251 4.420 4.170 -0.002 0.000 0.286 6 I C -0.053 176.215 176.117 0.251 0.000 1.002 6 I CA -0.682 60.719 61.300 0.169 0.000 1.135 6 I CB 1.350 39.416 38.000 0.109 0.000 1.288 6 I HN 0.596 nan 8.210 nan 0.000 0.448 7 E N 4.415 124.768 120.200 0.254 0.000 2.425 7 E HA -0.043 4.306 4.350 -0.002 0.000 0.258 7 E C 0.980 177.716 176.600 0.227 0.000 1.151 7 E CA -0.188 56.369 56.400 0.261 0.000 0.958 7 E CB 0.519 30.356 29.700 0.229 0.000 0.968 7 E HN 0.624 nan 8.360 nan 0.000 0.451 8 H N 1.677 120.847 119.070 0.166 0.000 2.489 8 H HA -0.135 4.420 4.556 -0.002 0.000 0.295 8 H C 0.893 176.286 175.328 0.109 0.000 1.082 8 H CA 1.759 57.898 56.048 0.152 0.000 1.295 8 H CB -0.286 29.569 29.762 0.155 0.000 1.380 8 H HN 0.490 nan 8.280 nan 0.000 0.548 9 N N -0.311 118.056 118.700 -0.556 0.000 2.336 9 N HA 0.125 4.864 4.740 -0.002 0.000 0.189 9 N C 1.425 176.858 175.510 -0.128 0.000 1.113 9 N CA 0.718 53.541 53.050 -0.379 0.000 0.858 9 N CB 0.335 38.555 38.487 -0.445 0.000 0.970 9 N HN 0.502 nan 8.380 nan 0.000 0.471 10 G N -1.320 107.455 108.800 -0.041 0.000 2.195 10 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.224 10 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.224 10 G C -0.040 174.861 174.900 0.001 0.000 0.990 10 G CA 0.173 45.277 45.100 0.008 0.000 0.639 10 G HN 0.405 nan 8.290 nan 0.000 0.514 11 T N 1.739 116.286 114.554 -0.012 0.000 2.853 11 T HA 0.407 4.756 4.350 -0.002 0.000 0.298 11 T C 0.536 175.179 174.700 -0.094 0.000 0.978 11 T CA 0.218 62.282 62.100 -0.061 0.000 1.152 11 T CB 1.305 70.157 68.868 -0.026 0.000 0.914 11 T HN 0.505 nan 8.240 nan 0.000 0.539 12 R N 2.721 123.107 120.500 -0.189 0.000 2.312 12 R HA 0.245 4.584 4.340 -0.002 0.000 0.311 12 R C -0.830 175.263 176.300 -0.344 0.000 1.004 12 R CA -0.596 55.411 56.100 -0.156 0.000 0.902 12 R CB 0.502 30.754 30.300 -0.079 0.000 1.073 12 R HN 0.701 nan 8.270 nan 0.000 0.457 13 H N 3.175 122.292 119.070 0.078 0.000 2.658 13 H HA 0.245 4.800 4.556 -0.002 0.000 0.337 13 H C -0.839 174.563 175.328 0.125 0.000 1.009 13 H CA -0.634 55.473 56.048 0.099 0.000 1.231 13 H CB 1.955 31.789 29.762 0.119 0.000 1.508 13 H HN 0.574 nan 8.280 nan 0.000 0.517 14 E N 2.370 122.669 120.200 0.166 0.000 2.171 14 E HA 0.459 4.808 4.350 -0.002 0.000 0.271 14 E C -0.489 176.185 176.600 0.122 0.000 0.916 14 E CA -0.980 55.482 56.400 0.104 0.000 0.774 14 E CB 2.758 32.478 29.700 0.034 0.000 1.128 14 E HN 0.387 nan 8.360 nan 0.000 0.403 15 V N -0.173 119.811 119.914 0.116 0.000 3.007 15 V HA 0.606 4.725 4.120 -0.002 0.000 0.311 15 V C -0.939 175.186 176.094 0.050 0.000 1.120 15 V CA -1.054 61.309 62.300 0.105 0.000 0.980 15 V CB 2.085 34.014 31.823 0.177 0.000 1.033 15 V HN 0.591 nan 8.190 nan 0.000 0.429 16 E N 1.994 122.217 120.200 0.037 0.000 2.133 16 E HA 0.797 5.146 4.350 -0.002 0.000 0.274 16 E C -0.421 176.191 176.600 0.020 0.000 0.930 16 E CA 0.011 56.420 56.400 0.016 0.000 0.770 16 E CB 1.466 31.173 29.700 0.012 0.000 1.104 16 E HN 1.358 nan 8.360 nan 0.000 0.403 17 A N 4.803 127.629 122.820 0.010 0.000 2.356 17 A HA 0.518 4.837 4.320 -0.002 0.000 0.310 17 A C -0.711 176.876 177.584 0.005 0.000 1.075 17 A CA -0.887 51.158 52.037 0.014 0.000 0.746 17 A CB 0.824 19.838 19.000 0.023 0.000 1.221 17 A HN 0.600 nan 8.150 nan 0.000 0.443 18 K N 2.280 122.685 120.400 0.008 0.000 2.326 18 K HA 0.320 4.639 4.320 -0.002 0.000 0.275 18 K C -2.537 174.067 176.600 0.006 0.000 1.018 18 K CA -1.295 54.996 56.287 0.006 0.000 0.962 18 K CB 0.304 32.808 32.500 0.007 0.000 0.953 18 K HN 0.388 nan 8.250 nan 0.000 0.475 19 P HA -0.072 nan 4.420 nan 0.000 0.265 19 P C 0.589 177.894 177.300 0.008 0.000 1.193 19 P CA 0.809 63.914 63.100 0.007 0.000 0.765 19 P CB 0.654 32.359 31.700 0.009 0.000 0.823 20 G N 1.579 110.385 108.800 0.009 0.000 2.307 20 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.210 20 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.210 20 G C -0.009 174.897 174.900 0.010 0.000 1.005 20 G CA -0.471 44.635 45.100 0.010 0.000 0.634 20 G HN 0.443 nan 8.290 nan 0.000 0.496 21 L N 2.118 123.347 121.223 0.011 0.000 2.466 21 L HA 0.563 4.902 4.340 -0.002 0.000 0.257 21 L C 1.538 178.418 176.870 0.017 0.000 1.189 21 L CA 0.132 54.980 54.840 0.013 0.000 0.813 21 L CB 0.927 42.995 42.059 0.015 0.000 1.118 21 L HN 0.461 nan 8.230 nan 0.000 0.471 22 T N -2.314 112.253 114.554 0.020 0.000 2.927 22 T HA 0.266 4.615 4.350 -0.002 0.000 0.281 22 T C 1.060 175.786 174.700 0.044 0.000 0.998 22 T CA -0.923 61.193 62.100 0.026 0.000 1.019 22 T CB 1.597 70.480 68.868 0.025 0.000 1.061 22 T HN 0.230 nan 8.240 nan 0.000 0.518 23 V N 1.468 121.415 119.914 0.056 0.000 2.490 23 V HA -0.142 3.977 4.120 -0.002 0.000 0.250 23 V C 2.648 178.836 176.094 0.157 0.000 1.061 23 V CA 1.740 64.109 62.300 0.116 0.000 1.064 23 V CB -0.918 30.956 31.823 0.085 0.000 0.670 23 V HN 0.878 nan 8.190 nan 0.000 0.461 24 M N 0.391 120.037 119.600 0.077 0.000 2.086 24 M HA -0.189 4.290 4.480 -0.002 0.000 0.261 24 M C 2.145 178.439 176.300 -0.011 0.000 1.067 24 M CA 1.988 57.302 55.300 0.024 0.000 1.116 24 M CB -0.626 31.981 32.600 0.011 0.000 1.348 24 M HN 0.445 nan 8.290 nan 0.000 0.407 25 E N 0.299 120.502 120.200 0.006 0.000 2.077 25 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 25 E C 2.025 178.621 176.600 -0.006 0.000 0.989 25 E CA 1.351 57.747 56.400 -0.007 0.000 0.800 25 E CB -0.277 29.424 29.700 0.003 0.000 0.746 25 E HN 0.664 nan 8.360 nan 0.000 0.452 26 A N 1.497 124.341 122.820 0.040 0.000 1.940 26 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 26 A C 2.356 179.942 177.584 0.004 0.000 1.176 26 A CA 1.887 53.972 52.037 0.079 0.000 0.631 26 A CB -0.593 18.519 19.000 0.186 0.000 0.814 26 A HN 0.308 nan 8.150 nan 0.000 0.446 27 A N -0.678 122.055 122.820 -0.145 0.000 1.855 27 A HA -0.040 4.279 4.320 -0.002 0.000 0.213 27 A C 2.250 179.649 177.584 -0.308 0.000 1.195 27 A CA 1.433 53.152 52.037 -0.531 0.000 0.610 27 A CB -0.504 17.964 19.000 -0.888 0.000 0.837 27 A HN 0.520 nan 8.150 nan 0.000 0.444 28 R N -0.090 120.292 120.500 -0.196 0.000 2.080 28 R HA -0.179 4.160 4.340 -0.002 0.000 0.236 28 R C 1.082 177.320 176.300 -0.103 0.000 1.137 28 R CA 2.020 58.038 56.100 -0.137 0.000 0.943 28 R CB -0.401 29.845 30.300 -0.091 0.000 0.846 28 R HN 0.422 nan 8.270 nan 0.000 0.431 29 D N 0.012 120.367 120.400 -0.075 0.000 2.348 29 D HA -0.075 4.564 4.640 -0.002 0.000 0.216 29 D C 0.499 176.768 176.300 -0.050 0.000 0.970 29 D CA 0.736 54.706 54.000 -0.051 0.000 0.889 29 D CB -0.089 40.694 40.800 -0.029 0.000 0.912 29 D HN 0.293 nan 8.370 nan 0.000 0.524 30 N N -0.242 118.416 118.700 -0.071 0.000 2.204 30 N HA 0.132 4.871 4.740 -0.002 0.000 0.219 30 N C 0.891 176.351 175.510 -0.085 0.000 1.151 30 N CA 0.263 53.280 53.050 -0.056 0.000 0.867 30 N CB 1.436 39.908 38.487 -0.025 0.000 1.043 30 N HN 0.084 nan 8.380 nan 0.000 0.516 31 G N 0.886 109.617 108.800 -0.114 0.000 2.221 31 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.265 31 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.265 31 G C 0.024 174.798 174.900 -0.209 0.000 1.041 31 G CA 0.065 45.087 45.100 -0.130 0.000 0.807 31 G HN 0.174 nan 8.290 nan 0.000 0.502 32 V N 2.513 122.243 119.914 -0.307 0.000 2.508 32 V HA 0.400 4.519 4.120 -0.002 0.000 0.281 32 V C -0.596 175.252 176.094 -0.410 0.000 1.041 32 V CA -0.904 61.109 62.300 -0.478 0.000 1.016 32 V CB 1.204 32.610 31.823 -0.695 0.000 0.984 32 V HN 0.382 nan 8.190 nan 0.000 0.478 33 P HA 0.415 nan 4.420 nan 0.000 0.281 33 P C 0.601 177.794 177.300 -0.178 0.000 1.249 33 P CA 0.390 63.349 63.100 -0.234 0.000 0.810 33 P CB 1.617 33.215 31.700 -0.169 0.000 1.008 34 G N 0.903 109.637 108.800 -0.110 0.000 2.201 34 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.212 34 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.212 34 G C -0.164 174.686 174.900 -0.082 0.000 0.994 34 G CA -0.407 44.654 45.100 -0.066 0.000 0.644 34 G HN 0.484 nan 8.290 nan 0.000 0.508 35 I N 1.766 122.263 120.570 -0.121 0.000 2.418 35 I HA 0.396 4.565 4.170 -0.002 0.000 0.287 35 I C -0.064 175.998 176.117 -0.091 0.000 1.008 35 I CA -0.674 60.562 61.300 -0.106 0.000 1.104 35 I CB 1.544 39.450 38.000 -0.155 0.000 1.264 35 I HN -0.083 nan 8.210 nan 0.000 0.438 36 D N 4.851 125.215 120.400 -0.060 0.000 2.269 36 D HA 0.078 4.717 4.640 -0.002 0.000 0.220 36 D C 1.227 177.499 176.300 -0.046 0.000 0.962 36 D CA 0.982 54.950 54.000 -0.054 0.000 0.884 36 D CB 0.355 41.129 40.800 -0.043 0.000 1.023 36 D HN 0.660 nan 8.370 nan 0.000 0.484 37 A N 1.717 124.517 122.820 -0.033 0.000 2.687 37 A HA -0.214 4.105 4.320 -0.002 0.000 0.299 37 A C 0.886 178.456 177.584 -0.025 0.000 1.497 37 A CA 0.880 52.902 52.037 -0.025 0.000 0.751 37 A CB -1.752 17.228 19.000 -0.033 0.000 1.048 37 A HN 0.123 nan 8.150 nan 0.000 0.464 38 D N -0.436 119.949 120.400 -0.024 0.000 2.133 38 D HA -0.180 4.459 4.640 -0.002 0.000 0.195 38 D C 2.084 178.371 176.300 -0.022 0.000 0.997 38 D CA 1.912 55.897 54.000 -0.026 0.000 0.840 38 D CB -0.660 40.123 40.800 -0.029 0.000 0.947 38 D HN 1.284 nan 8.370 nan 0.000 0.452 39 C N -0.455 118.835 119.300 -0.017 0.000 2.576 39 C HA 0.547 5.005 4.460 -0.002 0.000 0.267 39 C C 1.759 176.742 174.990 -0.011 0.000 1.364 39 C CA 0.221 59.230 59.018 -0.014 0.000 1.723 39 C CB -0.792 26.942 27.740 -0.010 0.000 1.778 39 C HN 0.405 nan 8.230 nan 0.000 0.572 40 G N 0.325 109.118 108.800 -0.012 0.000 2.176 40 G HA2 0.252 4.211 3.960 -0.002 0.000 0.252 40 G HA3 0.252 4.211 3.960 -0.002 0.000 0.252 40 G C 1.003 175.900 174.900 -0.005 0.000 1.024 40 G CA 0.560 45.653 45.100 -0.011 0.000 0.755 40 G HN 2.272 nan 8.290 nan 0.000 0.507 41 G N -1.910 106.890 108.800 -0.001 0.000 2.149 41 G HA2 0.164 4.123 3.960 -0.002 0.000 0.235 41 G HA3 0.164 4.123 3.960 -0.002 0.000 0.235 41 G C 0.985 175.890 174.900 0.009 0.000 1.018 41 G CA 1.079 46.183 45.100 0.006 0.000 0.728 41 G HN 2.145 nan 8.290 nan 0.000 0.508 42 A N -1.033 121.792 122.820 0.007 0.000 2.345 42 A HA 0.509 4.828 4.320 -0.002 0.000 0.225 42 A C 1.872 179.465 177.584 0.014 0.000 1.243 42 A CA 1.231 53.273 52.037 0.008 0.000 0.875 42 A CB -0.463 18.539 19.000 0.004 0.000 0.929 42 A HN 2.204 nan 8.150 nan 0.000 0.502 43 C N -1.941 117.371 119.300 0.019 0.000 4.300 43 C HA -0.133 4.326 4.460 -0.002 0.000 0.304 43 C C 1.138 176.147 174.990 0.031 0.000 1.367 43 C CA 0.690 59.725 59.018 0.029 0.000 2.032 43 C CB -2.380 25.377 27.740 0.030 0.000 1.285 43 C HN 1.422 nan 8.230 nan 0.000 0.737 44 A N -0.717 122.116 122.820 0.022 0.000 2.569 44 A HA 0.572 4.891 4.320 -0.002 0.000 0.284 44 A C 0.853 178.435 177.584 -0.004 0.000 0.948 44 A CA 0.783 52.829 52.037 0.015 0.000 1.007 44 A CB -0.515 18.487 19.000 0.003 0.000 1.232 44 A HN 1.893 nan 8.150 nan 0.000 0.530 45 C N -3.181 116.122 119.300 0.006 0.000 4.272 45 C HA 0.409 4.868 4.460 -0.002 0.000 0.504 45 C C 1.560 176.555 174.990 0.010 0.000 1.555 45 C CA 1.079 60.089 59.018 -0.013 0.000 2.276 45 C CB -0.043 27.687 27.740 -0.017 0.000 3.414 45 C HN 1.783 nan 8.230 nan 0.000 0.636 46 S N 1.421 117.145 115.700 0.039 0.000 3.380 46 S HA -0.287 4.182 4.470 -0.002 0.000 0.300 46 S C 0.511 175.148 174.600 0.062 0.000 1.255 46 S CA 1.914 60.148 58.200 0.057 0.000 0.963 46 S CB -3.121 60.125 63.200 0.077 0.000 1.106 46 S HN 1.927 nan 8.310 nan 0.000 0.629 47 T N -2.367 112.211 114.554 0.040 0.000 3.244 47 T HA 0.450 4.799 4.350 -0.002 0.000 0.254 47 T C 1.302 176.019 174.700 0.029 0.000 1.024 47 T CA 0.226 62.346 62.100 0.033 0.000 0.920 47 T CB -0.756 68.112 68.868 -0.000 0.000 1.042 47 T HN 1.388 nan 8.240 nan 0.000 0.572 48 C N -0.555 118.775 119.300 0.050 0.000 3.255 48 C HA 0.411 4.870 4.460 -0.002 0.000 0.282 48 C C 0.899 175.925 174.990 0.061 0.000 1.441 48 C CA -1.285 57.752 59.018 0.032 0.000 1.785 48 C CB -1.977 25.777 27.740 0.023 0.000 2.583 48 C HN 0.712 nan 8.230 nan 0.000 0.615 49 H N 1.907 120.957 119.070 -0.032 0.000 3.001 49 H HA 0.451 5.006 4.556 -0.002 0.000 0.334 49 H C -0.049 175.200 175.328 -0.131 0.000 1.034 49 H CA 1.402 57.408 56.048 -0.071 0.000 1.420 49 H CB 0.757 30.478 29.762 -0.069 0.000 1.405 49 H HN 0.731 nan 8.280 nan 0.000 0.593 50 A N 4.792 127.260 122.820 -0.587 0.000 2.612 50 A HA 0.401 4.720 4.320 -0.002 0.000 0.293 50 A C -2.075 175.177 177.584 -0.553 0.000 1.075 50 A CA -0.739 50.935 52.037 -0.604 0.000 0.680 50 A CB 1.016 19.927 19.000 -0.149 0.000 1.279 50 A HN 0.651 nan 8.150 nan 0.000 0.411 51 Y N 0.691 120.939 120.300 -0.086 0.000 2.353 51 Y HA 0.462 5.011 4.550 -0.002 0.000 0.340 51 Y C 0.489 176.452 175.900 0.107 0.000 0.972 51 Y CA -0.723 57.399 58.100 0.035 0.000 1.157 51 Y CB 1.176 39.681 38.460 0.074 0.000 1.157 51 Y HN 0.388 nan 8.280 nan 0.000 0.495 52 V N 3.550 123.597 119.914 0.222 0.000 2.715 52 V HA -0.052 4.067 4.120 -0.002 0.000 0.299 52 V C 0.558 176.809 176.094 0.261 0.000 1.054 52 V CA -0.623 61.779 62.300 0.170 0.000 1.077 52 V CB 0.805 32.715 31.823 0.144 0.000 0.972 52 V HN 0.724 nan 8.190 nan 0.000 0.484 53 D N 5.400 125.959 120.400 0.264 0.000 2.424 53 D HA 0.064 4.703 4.640 -0.002 0.000 0.244 53 D C -1.597 174.877 176.300 0.290 0.000 1.134 53 D CA -1.311 52.904 54.000 0.358 0.000 0.881 53 D CB 1.909 42.933 40.800 0.374 0.000 1.191 53 D HN 0.244 nan 8.370 nan 0.000 0.445 54 P HA -0.189 nan 4.420 nan 0.000 0.217 54 P C 0.865 178.221 177.300 0.093 0.000 1.151 54 P CA 1.723 64.897 63.100 0.122 0.000 0.849 54 P CB 0.112 31.855 31.700 0.073 0.000 0.787 55 A N -2.710 120.169 122.820 0.099 0.000 2.125 55 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 55 A C 1.444 178.881 177.584 -0.245 0.000 1.156 55 A CA 1.123 53.116 52.037 -0.073 0.000 0.671 55 A CB -1.437 17.509 19.000 -0.090 0.000 0.794 55 A HN 0.299 nan 8.150 nan 0.000 0.459 56 W N -1.188 120.123 121.300 0.018 0.000 2.975 56 W HA 0.144 4.803 4.660 -0.001 0.000 0.316 56 W C 1.951 178.479 176.519 0.015 0.000 1.131 56 W CA 0.434 57.784 57.345 0.008 0.000 1.624 56 W CB -0.247 29.208 29.460 -0.008 0.000 1.038 56 W HN 0.129 nan 8.180 nan 0.000 0.571 57 V N -1.386 118.649 119.914 0.202 0.000 2.324 57 V HA -0.303 3.816 4.120 -0.002 0.000 0.250 57 V C 1.444 177.596 176.094 0.096 0.000 1.060 57 V CA 2.403 64.788 62.300 0.141 0.000 1.042 57 V CB -0.700 31.189 31.823 0.109 0.000 0.650 57 V HN 0.060 nan 8.190 nan 0.000 0.450 58 D N 0.140 120.574 120.400 0.057 0.000 2.363 58 D HA 0.008 4.647 4.640 -0.002 0.000 0.226 58 D C 1.807 178.127 176.300 0.033 0.000 1.020 58 D CA 0.752 54.770 54.000 0.030 0.000 0.892 58 D CB 0.036 40.834 40.800 -0.002 0.000 0.900 58 D HN 0.609 nan 8.370 nan 0.000 0.531 59 K N 0.003 120.442 120.400 0.066 0.000 2.374 59 K HA 0.203 4.522 4.320 -0.002 0.000 0.196 59 K C 0.606 177.278 176.600 0.119 0.000 1.023 59 K CA 0.048 56.386 56.287 0.086 0.000 1.103 59 K CB 1.033 33.604 32.500 0.118 0.000 0.848 59 K HN 0.032 nan 8.250 nan 0.000 0.528 60 L N 1.548 122.837 121.223 0.110 0.000 2.334 60 L HA 0.403 4.742 4.340 -0.002 0.000 0.270 60 L C -2.212 174.697 176.870 0.064 0.000 1.018 60 L CA -2.442 52.453 54.840 0.092 0.000 0.811 60 L CB 0.699 42.816 42.059 0.096 0.000 1.271 60 L HN -0.181 nan 8.230 nan 0.000 0.443 61 P HA 0.076 nan 4.420 nan 0.000 0.269 61 P C -0.837 176.488 177.300 0.041 0.000 1.209 61 P CA -0.424 62.700 63.100 0.041 0.000 0.776 61 P CB 0.497 32.219 31.700 0.036 0.000 0.876 62 K N 1.743 122.164 120.400 0.035 0.000 2.382 62 K HA 0.360 4.679 4.320 -0.002 0.000 0.275 62 K C -0.179 176.440 176.600 0.033 0.000 1.009 62 K CA -0.419 55.887 56.287 0.033 0.000 0.970 62 K CB 0.194 32.710 32.500 0.026 0.000 0.934 62 K HN 0.541 nan 8.250 nan 0.000 0.479 63 A N 4.757 127.598 122.820 0.035 0.000 2.440 63 A HA 0.254 4.573 4.320 -0.002 0.000 0.251 63 A C -0.190 177.409 177.584 0.025 0.000 1.089 63 A CA -0.452 51.605 52.037 0.033 0.000 0.779 63 A CB 0.098 19.121 19.000 0.038 0.000 1.022 63 A HN 0.742 nan 8.150 nan 0.000 0.492 64 L N 3.287 124.525 121.223 0.024 0.000 2.421 64 L HA 0.237 4.576 4.340 -0.002 0.000 0.263 64 L C -1.342 175.538 176.870 0.017 0.000 1.122 64 L CA -1.782 53.070 54.840 0.019 0.000 0.804 64 L CB 1.012 43.083 42.059 0.020 0.000 1.150 64 L HN 0.512 nan 8.230 nan 0.000 0.457 65 P HA -0.215 nan 4.420 nan 0.000 0.216 65 P C 1.518 178.824 177.300 0.011 0.000 1.157 65 P CA 1.851 64.956 63.100 0.008 0.000 0.880 65 P CB -0.050 31.654 31.700 0.007 0.000 0.791 66 T N -2.821 111.744 114.554 0.017 0.000 2.803 66 T HA -0.223 4.126 4.350 -0.002 0.000 0.269 66 T C 1.792 176.510 174.700 0.030 0.000 1.052 66 T CA 1.461 63.576 62.100 0.025 0.000 1.136 66 T CB -0.832 68.052 68.868 0.026 0.000 0.864 66 T HN 0.244 nan 8.240 nan 0.000 0.467 67 E N 1.148 121.364 120.200 0.027 0.000 2.051 67 E HA -0.143 4.206 4.350 -0.002 0.000 0.189 67 E C 2.510 179.123 176.600 0.022 0.000 0.979 67 E CA 1.571 57.990 56.400 0.031 0.000 0.803 67 E CB -0.233 29.488 29.700 0.034 0.000 0.761 67 E HN 0.785 nan 8.360 nan 0.000 0.451 68 T N -0.538 114.022 114.554 0.010 0.000 2.788 68 T HA -0.156 4.193 4.350 -0.002 0.000 0.268 68 T C 1.394 176.071 174.700 -0.039 0.000 1.044 68 T CA 1.401 63.496 62.100 -0.008 0.000 1.139 68 T CB -0.337 68.526 68.868 -0.008 0.000 0.867 68 T HN 0.052 nan 8.240 nan 0.000 0.454 69 D N 0.839 121.220 120.400 -0.031 0.000 2.178 69 D HA -0.005 4.634 4.640 -0.002 0.000 0.201 69 D C 2.034 178.295 176.300 -0.065 0.000 0.980 69 D CA 0.897 54.856 54.000 -0.067 0.000 0.842 69 D CB -0.163 40.627 40.800 -0.018 0.000 0.948 69 D HN 0.316 nan 8.370 nan 0.000 0.472 70 M N 0.133 119.754 119.600 0.036 0.000 2.236 70 M HA 0.024 4.503 4.480 -0.002 0.000 0.266 70 M C 2.326 178.667 176.300 0.070 0.000 1.070 70 M CA 0.535 55.918 55.300 0.139 0.000 1.137 70 M CB -0.595 32.074 32.600 0.115 0.000 1.378 70 M HN 0.027 nan 8.290 nan 0.000 0.426 71 I N 0.325 120.884 120.570 -0.020 0.000 2.454 71 I HA -0.290 3.879 4.170 -0.002 0.000 0.254 71 I C 1.629 177.665 176.117 -0.135 0.000 1.156 71 I CA 0.878 62.124 61.300 -0.091 0.000 1.433 71 I CB -0.544 37.417 38.000 -0.066 0.000 1.082 71 I HN 0.240 nan 8.210 nan 0.000 0.432 72 D N 0.779 121.069 120.400 -0.183 0.000 2.221 72 D HA -0.175 4.464 4.640 -0.002 0.000 0.204 72 D C 1.811 177.956 176.300 -0.258 0.000 0.982 72 D CA 1.490 55.327 54.000 -0.272 0.000 0.857 72 D CB -0.113 40.434 40.800 -0.422 0.000 0.934 72 D HN 0.320 nan 8.370 nan 0.000 0.475 73 F N 0.933 120.850 119.950 -0.054 0.000 2.743 73 F HA 0.241 4.768 4.527 -0.001 0.000 0.297 73 F C 1.472 177.243 175.800 -0.048 0.000 1.131 73 F CA -0.496 57.481 58.000 -0.038 0.000 1.426 73 F CB -0.481 38.504 39.000 -0.026 0.000 1.116 73 F HN -0.226 nan 8.300 nan 0.000 0.583 74 A N -0.492 122.348 122.820 0.032 0.000 2.406 74 A HA 0.048 4.367 4.320 -0.002 0.000 0.243 74 A C -0.701 176.889 177.584 0.009 0.000 1.082 74 A CA -0.266 51.718 52.037 -0.088 0.000 0.786 74 A CB -0.411 18.245 19.000 -0.573 0.000 1.029 74 A HN 0.259 nan 8.150 nan 0.000 0.495 75 Y N 1.208 121.502 120.300 -0.010 0.000 2.587 75 Y HA 0.241 4.791 4.550 -0.001 0.000 0.344 75 Y C 0.513 176.505 175.900 0.153 0.000 1.061 75 Y CA 0.693 58.838 58.100 0.075 0.000 1.370 75 Y CB -0.601 37.916 38.460 0.095 0.000 1.163 75 Y HN 0.912 nan 8.280 nan 0.000 0.527 76 E N 5.085 125.098 120.200 -0.312 0.000 2.240 76 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 76 E C -2.477 174.203 176.600 0.134 0.000 1.385 76 E CA 0.055 56.338 56.400 -0.194 0.000 0.686 76 E CB -1.071 28.406 29.700 -0.373 0.000 1.125 76 E HN 0.477 nan 8.360 nan 0.000 0.359 77 P HA -0.002 nan 4.420 nan 0.000 0.271 77 P C -0.439 176.981 177.300 0.200 0.000 1.216 77 P CA -0.027 63.150 63.100 0.128 0.000 0.776 77 P CB 0.743 32.407 31.700 -0.061 0.000 0.881 78 N N 3.516 122.415 118.700 0.333 0.000 2.446 78 N HA 0.224 4.963 4.740 -0.002 0.000 0.265 78 N C -1.901 173.700 175.510 0.151 0.000 0.975 78 N CA -2.394 50.773 53.050 0.195 0.000 0.928 78 N CB 1.259 39.857 38.487 0.185 0.000 1.160 78 N HN 0.070 nan 8.380 nan 0.000 0.495 79 P HA -0.083 nan 4.420 nan 0.000 0.217 79 P C 0.583 177.921 177.300 0.064 0.000 1.148 79 P CA 1.249 64.382 63.100 0.055 0.000 0.828 79 P CB 0.414 32.130 31.700 0.026 0.000 0.783 80 A N -1.346 121.515 122.820 0.068 0.000 1.997 80 A HA 0.004 4.323 4.320 -0.002 0.000 0.212 80 A C 1.984 179.628 177.584 0.100 0.000 1.178 80 A CA 1.767 53.844 52.037 0.067 0.000 0.698 80 A CB -1.077 17.949 19.000 0.044 0.000 0.842 80 A HN 0.320 nan 8.150 nan 0.000 0.458 81 T N -4.343 110.298 114.554 0.145 0.000 2.959 81 T HA 0.219 4.568 4.350 -0.002 0.000 0.254 81 T C 0.695 175.548 174.700 0.255 0.000 1.003 81 T CA 0.434 62.651 62.100 0.196 0.000 0.950 81 T CB -0.173 68.824 68.868 0.215 0.000 1.090 81 T HN 0.058 nan 8.240 nan 0.000 0.503 82 S N 2.472 118.357 115.700 0.308 0.000 2.537 82 S HA 0.500 4.969 4.470 -0.002 0.000 0.286 82 S C -0.090 174.635 174.600 0.208 0.000 1.299 82 S CA -0.319 58.076 58.200 0.324 0.000 1.067 82 S CB 0.200 63.652 63.200 0.420 0.000 0.864 82 S HN 0.333 nan 8.310 nan 0.000 0.494 83 R N 1.636 122.251 120.500 0.191 0.000 2.764 83 R HA 0.426 4.765 4.340 -0.002 0.000 0.270 83 R C -1.320 175.067 176.300 0.145 0.000 1.014 83 R CA -0.750 55.432 56.100 0.135 0.000 0.904 83 R CB 0.889 31.244 30.300 0.092 0.000 1.236 83 R HN 0.511 nan 8.270 nan 0.000 0.466 84 L N 1.779 123.064 121.223 0.104 0.000 2.257 84 L HA 0.246 4.585 4.340 -0.002 0.000 0.290 84 L C 1.662 178.571 176.870 0.065 0.000 1.044 84 L CA -0.263 54.631 54.840 0.091 0.000 0.810 84 L CB 1.602 43.703 42.059 0.070 0.000 1.193 84 L HN 0.855 nan 8.230 nan 0.000 0.425 85 T N -2.817 111.773 114.554 0.060 0.000 2.929 85 T HA -0.177 4.172 4.350 -0.002 0.000 0.271 85 T C 1.634 176.363 174.700 0.048 0.000 1.085 85 T CA 1.058 63.193 62.100 0.058 0.000 1.125 85 T CB -0.499 68.419 68.868 0.084 0.000 0.874 85 T HN 0.849 nan 8.240 nan 0.000 0.494 86 C N 0.400 119.724 119.300 0.040 0.000 2.522 86 C HA 0.243 4.702 4.460 -0.002 0.000 0.271 86 C C 2.119 177.127 174.990 0.030 0.000 1.425 86 C CA -0.409 58.627 59.018 0.030 0.000 1.751 86 C CB -1.031 26.722 27.740 0.022 0.000 1.775 86 C HN 0.341 nan 8.230 nan 0.000 0.557 87 Q N 0.730 120.551 119.800 0.035 0.000 2.282 87 Q HA 0.434 4.773 4.340 -0.002 0.000 0.206 87 Q C 0.222 176.242 176.000 0.033 0.000 0.878 87 Q CA 0.309 56.132 55.803 0.033 0.000 0.944 87 Q CB 0.462 29.223 28.738 0.037 0.000 1.100 87 Q HN 0.751 nan 8.270 nan 0.000 0.509 88 I N 1.610 122.199 120.570 0.033 0.000 2.328 88 I HA 0.227 4.396 4.170 -0.002 0.000 0.287 88 I C 0.217 176.347 176.117 0.022 0.000 1.012 88 I CA -0.561 60.756 61.300 0.028 0.000 1.195 88 I CB 1.108 39.122 38.000 0.024 0.000 1.350 88 I HN -0.237 nan 8.210 nan 0.000 0.464 89 K N 6.241 126.654 120.400 0.021 0.000 2.276 89 K HA 0.399 4.718 4.320 -0.002 0.000 0.283 89 K C -0.726 175.881 176.600 0.012 0.000 1.044 89 K CA -0.452 55.845 56.287 0.017 0.000 0.944 89 K CB 1.263 33.774 32.500 0.018 0.000 1.012 89 K HN 0.368 nan 8.250 nan 0.000 0.472 90 V N 4.049 123.967 119.914 0.007 0.000 2.583 90 V HA 0.180 4.299 4.120 -0.002 0.000 0.287 90 V C 0.405 176.502 176.094 0.005 0.000 1.051 90 V CA -0.104 62.194 62.300 -0.003 0.000 1.010 90 V CB 1.042 32.861 31.823 -0.008 0.000 0.988 90 V HN 1.065 nan 8.190 nan 0.000 0.478 91 T N -0.136 114.423 114.554 0.008 0.000 2.841 91 T HA 0.317 4.666 4.350 -0.002 0.000 0.296 91 T C 1.048 175.760 174.700 0.020 0.000 1.166 91 T CA 0.038 62.148 62.100 0.017 0.000 1.007 91 T CB 1.627 70.511 68.868 0.027 0.000 1.253 91 T HN 0.655 nan 8.240 nan 0.000 0.511 92 S N 0.686 116.400 115.700 0.024 0.000 2.419 92 S HA -0.090 4.379 4.470 -0.002 0.000 0.235 92 S C 1.887 176.517 174.600 0.050 0.000 1.019 92 S CA 0.862 59.079 58.200 0.028 0.000 0.982 92 S CB -0.993 62.223 63.200 0.026 0.000 0.789 92 S HN 0.634 nan 8.310 nan 0.000 0.490 93 L N 0.329 121.590 121.223 0.063 0.000 2.362 93 L HA 0.145 4.484 4.340 -0.002 0.000 0.219 93 L C 1.749 178.726 176.870 0.179 0.000 1.134 93 L CA 0.754 55.656 54.840 0.104 0.000 0.807 93 L CB -0.425 41.688 42.059 0.089 0.000 0.927 93 L HN 0.361 nan 8.230 nan 0.000 0.447 94 L N -0.635 120.653 121.223 0.109 0.000 2.629 94 L HA 0.071 4.410 4.340 -0.002 0.000 0.230 94 L C 0.244 177.055 176.870 -0.099 0.000 1.151 94 L CA -0.311 54.560 54.840 0.051 0.000 0.924 94 L CB -0.404 41.633 42.059 -0.038 0.000 1.137 94 L HN 0.082 nan 8.230 nan 0.000 0.457 95 D N 1.135 121.544 120.400 0.015 0.000 2.389 95 D HA 0.256 4.895 4.640 -0.002 0.000 0.263 95 D C 1.197 177.489 176.300 -0.014 0.000 1.255 95 D CA 1.372 55.361 54.000 -0.017 0.000 0.914 95 D CB 0.625 41.448 40.800 0.038 0.000 1.116 95 D HN 0.338 nan 8.370 nan 0.000 0.502 96 G N 3.058 111.747 108.800 -0.185 0.000 2.179 96 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.220 96 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.220 96 G C 0.276 174.732 174.900 -0.741 0.000 0.990 96 G CA -0.080 44.906 45.100 -0.190 0.000 0.646 96 G HN 0.664 nan 8.290 nan 0.000 0.517 97 L N 1.703 122.181 121.223 -1.242 0.000 2.578 97 L HA 0.496 4.835 4.340 -0.002 0.000 0.279 97 L C 0.351 176.551 176.870 -1.117 0.000 1.227 97 L CA 0.264 54.040 54.840 -1.774 0.000 0.900 97 L CB 0.933 42.388 42.059 -1.006 0.000 1.144 97 L HN 0.170 nan 8.230 nan 0.000 0.496 98 V N 6.230 125.485 119.914 -1.098 0.000 2.417 98 V HA 0.528 4.647 4.120 -0.002 0.000 0.291 98 V C -0.299 175.497 176.094 -0.495 0.000 1.024 98 V CA -0.600 61.342 62.300 -0.597 0.000 0.861 98 V CB 1.715 33.353 31.823 -0.307 0.000 0.985 98 V HN 0.590 nan 8.190 nan 0.000 0.436 99 V N 4.598 124.199 119.914 -0.521 0.000 2.588 99 V HA 0.495 4.614 4.120 -0.002 0.000 0.304 99 V C -0.670 175.250 176.094 -0.290 0.000 1.042 99 V CA -0.733 61.365 62.300 -0.336 0.000 0.877 99 V CB 1.980 33.625 31.823 -0.297 0.000 0.996 99 V HN 0.814 nan 8.190 nan 0.000 0.425 100 H N 5.030 124.160 119.070 0.099 0.000 2.488 100 H HA 0.512 5.067 4.556 -0.002 0.000 0.322 100 H C -0.514 174.925 175.328 0.186 0.000 1.078 100 H CA -0.350 55.803 56.048 0.176 0.000 1.260 100 H CB 1.790 31.683 29.762 0.219 0.000 1.425 100 H HN 0.424 nan 8.280 nan 0.000 0.471 101 L N 5.674 127.064 121.223 0.279 0.000 2.350 101 L HA 0.271 4.610 4.340 -0.002 0.000 0.275 101 L C -1.794 175.206 176.870 0.218 0.000 1.099 101 L CA -1.830 53.107 54.840 0.162 0.000 0.808 101 L CB 0.927 43.078 42.059 0.153 0.000 1.149 101 L HN 0.386 nan 8.230 nan 0.000 0.442 102 P HA 0.028 nan 4.420 nan 0.000 0.274 102 P C 0.056 177.440 177.300 0.139 0.000 1.256 102 P CA -0.388 62.846 63.100 0.222 0.000 0.795 102 P CB 1.000 32.756 31.700 0.093 0.000 1.038 103 E N 0.248 120.516 120.200 0.113 0.000 2.150 103 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 103 E C -0.013 176.438 176.600 -0.249 0.000 0.985 103 E CA 1.103 57.306 56.400 -0.329 0.000 0.814 103 E CB 0.164 29.749 29.700 -0.191 0.000 0.752 103 E HN 0.417 nan 8.360 nan 0.000 0.466 104 K N -0.390 119.921 120.400 -0.149 0.000 2.575 104 K HA 0.333 4.652 4.320 -0.002 0.000 0.279 104 K C -1.183 175.329 176.600 -0.146 0.000 0.969 104 K CA -0.886 55.222 56.287 -0.298 0.000 0.868 104 K CB 1.437 33.565 32.500 -0.620 0.000 1.457 104 K HN -0.203 nan 8.250 nan 0.000 0.426 105 Q N 1.789 121.523 119.800 -0.111 0.000 2.333 105 Q HA 0.566 4.905 4.340 -0.002 0.000 0.267 105 Q C -0.410 175.575 176.000 -0.025 0.000 1.012 105 Q CA -0.694 55.107 55.803 -0.004 0.000 0.824 105 Q CB 2.284 31.019 28.738 -0.005 0.000 1.290 105 Q HN 0.750 nan 8.270 nan 0.000 0.449 106 I N 0.000 120.592 120.570 0.036 0.000 2.984 106 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 106 I CA 0.000 61.312 61.300 0.019 0.000 1.566 106 I CB 0.000 38.034 38.000 0.056 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494