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 1dd3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTIDEIIEAI EKLTVSELAE LVKKLEDKFG VTAAAPVAVA AAPVAGAAAG DATA SEQUENCE AAQEEKTEFD VVLKSFGQNK IQVIKVVREI TGLGLKEAKD LVEKAGSPDA DATA SEQUENCE VIKSGVSKEE AEEIKKKLEE AGAEVELK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 T N 0.937 115.495 114.554 0.006 0.000 2.788 2 T HA 0.380 4.731 4.350 0.000 0.000 0.287 2 T C 1.383 176.087 174.700 0.006 0.000 1.007 2 T CA -0.270 61.833 62.100 0.005 0.000 1.005 2 T CB 0.613 69.484 68.868 0.004 0.000 1.012 2 T HN 0.503 nan 8.240 nan 0.000 0.530 3 I N 0.478 121.051 120.570 0.006 0.000 2.202 3 I HA -0.155 4.015 4.170 0.000 0.000 0.242 3 I C 1.958 178.078 176.117 0.006 0.000 1.091 3 I CA 1.302 62.606 61.300 0.007 0.000 1.368 3 I CB -0.166 37.838 38.000 0.006 0.000 1.058 3 I HN 0.564 nan 8.210 nan 0.000 0.410 4 D N 0.337 120.740 120.400 0.005 0.000 2.178 4 D HA -0.209 4.431 4.640 0.000 0.000 0.202 4 D C 2.017 178.319 176.300 0.004 0.000 0.974 4 D CA 0.964 54.966 54.000 0.004 0.000 0.841 4 D CB -0.097 40.705 40.800 0.003 0.000 0.953 4 D HN 0.365 nan 8.370 nan 0.000 0.478 5 E N -0.038 120.164 120.200 0.004 0.000 2.152 5 E HA -0.081 4.269 4.350 0.000 0.000 0.192 5 E C 1.963 178.566 176.600 0.005 0.000 0.983 5 E CA 0.503 56.906 56.400 0.004 0.000 0.818 5 E CB 0.058 29.761 29.700 0.004 0.000 0.758 5 E HN 0.258 nan 8.360 nan 0.000 0.467 6 I N 0.615 121.189 120.570 0.007 0.000 2.500 6 I HA -0.164 4.006 4.170 0.000 0.000 0.252 6 I C 2.122 178.243 176.117 0.007 0.000 1.142 6 I CA 0.495 61.801 61.300 0.009 0.000 1.451 6 I CB -0.020 37.987 38.000 0.012 0.000 1.093 6 I HN 0.177 nan 8.210 nan 0.000 0.430 7 I N 0.657 121.231 120.570 0.006 0.000 2.439 7 I HA -0.219 3.951 4.170 0.000 0.000 0.251 7 I C 2.492 178.611 176.117 0.003 0.000 1.139 7 I CA 1.096 62.400 61.300 0.005 0.000 1.438 7 I CB -0.182 37.821 38.000 0.005 0.000 1.085 7 I HN 0.190 nan 8.210 nan 0.000 0.427 8 E N 1.477 121.678 120.200 0.003 0.000 2.216 8 E HA -0.090 4.260 4.350 0.000 0.000 0.192 8 E C 2.017 178.617 176.600 0.001 0.000 0.988 8 E CA 1.230 57.631 56.400 0.001 0.000 0.834 8 E CB 0.006 29.706 29.700 0.001 0.000 0.772 8 E HN 0.389 nan 8.360 nan 0.000 0.479 9 A N 0.475 123.296 122.820 0.002 0.000 1.872 9 A HA -0.046 4.274 4.320 0.000 0.000 0.214 9 A C 2.269 179.853 177.584 0.000 0.000 1.187 9 A CA 1.173 53.211 52.037 0.001 0.000 0.614 9 A CB -0.577 18.424 19.000 0.003 0.000 0.826 9 A HN 0.317 nan 8.150 nan 0.000 0.442 10 I N -0.174 120.397 120.570 0.002 0.000 2.286 10 I HA -0.247 3.923 4.170 0.000 0.000 0.248 10 I C 2.191 178.307 176.117 -0.001 0.000 1.115 10 I CA 1.426 62.726 61.300 0.001 0.000 1.392 10 I CB -0.392 37.610 38.000 0.004 0.000 1.065 10 I HN 0.421 nan 8.210 nan 0.000 0.418 11 E N 0.623 120.822 120.200 -0.001 0.000 2.418 11 E HA -0.153 4.197 4.350 0.000 0.000 0.197 11 E C 1.646 178.243 176.600 -0.005 0.000 1.026 11 E CA 0.613 57.012 56.400 -0.003 0.000 0.862 11 E CB 0.105 29.804 29.700 -0.002 0.000 0.799 11 E HN 0.438 nan 8.360 nan 0.000 0.518 12 K N 0.100 120.498 120.400 -0.004 0.000 2.367 12 K HA 0.154 4.474 4.320 0.000 0.000 0.194 12 K C 0.316 176.913 176.600 -0.006 0.000 1.027 12 K CA -0.163 56.121 56.287 -0.005 0.000 1.075 12 K CB 0.480 32.978 32.500 -0.004 0.000 0.845 12 K HN 0.023 nan 8.250 nan 0.000 0.529 13 L N 1.885 123.105 121.223 -0.006 0.000 2.452 13 L HA 0.032 4.372 4.340 0.000 0.000 0.267 13 L C 1.051 177.916 176.870 -0.009 0.000 1.188 13 L CA -0.231 54.605 54.840 -0.007 0.000 0.821 13 L CB 0.469 42.524 42.059 -0.006 0.000 1.102 13 L HN 0.173 nan 8.230 nan 0.000 0.470 14 T N -1.446 113.102 114.554 -0.009 0.000 2.828 14 T HA 0.167 4.517 4.350 0.000 0.000 0.290 14 T C 1.238 175.932 174.700 -0.011 0.000 1.019 14 T CA -0.917 61.176 62.100 -0.011 0.000 1.031 14 T CB 1.233 70.095 68.868 -0.010 0.000 1.001 14 T HN 0.265 nan 8.240 nan 0.000 0.531 15 V N 1.682 121.589 119.914 -0.012 0.000 2.392 15 V HA -0.170 3.950 4.120 0.000 0.000 0.249 15 V C 2.962 179.051 176.094 -0.009 0.000 1.059 15 V CA 2.294 64.587 62.300 -0.011 0.000 1.051 15 V CB -1.181 30.635 31.823 -0.013 0.000 0.658 15 V HN 1.013 nan 8.190 nan 0.000 0.455 16 S N -0.667 115.028 115.700 -0.008 0.000 2.368 16 S HA -0.177 4.293 4.470 0.000 0.000 0.224 16 S C 1.924 176.519 174.600 -0.009 0.000 1.029 16 S CA 1.353 59.549 58.200 -0.007 0.000 0.988 16 S CB -0.205 62.992 63.200 -0.005 0.000 0.838 16 S HN 0.695 nan 8.310 nan 0.000 0.462 17 E N 1.020 121.215 120.200 -0.009 0.000 2.051 17 E HA -0.113 4.237 4.350 0.000 0.000 0.192 17 E C 2.037 178.630 176.600 -0.011 0.000 0.991 17 E CA 0.964 57.358 56.400 -0.010 0.000 0.799 17 E CB -0.313 29.381 29.700 -0.009 0.000 0.748 17 E HN 0.372 nan 8.360 nan 0.000 0.449 18 L N 0.667 121.884 121.223 -0.010 0.000 2.012 18 L HA -0.242 4.098 4.340 0.000 0.000 0.210 18 L C 2.583 179.447 176.870 -0.010 0.000 1.073 18 L CA 1.279 56.114 54.840 -0.009 0.000 0.748 18 L CB -0.492 41.563 42.059 -0.007 0.000 0.891 18 L HN 0.152 nan 8.230 nan 0.000 0.431 19 A N -0.255 122.559 122.820 -0.010 0.000 1.883 19 A HA -0.244 4.076 4.320 0.000 0.000 0.217 19 A C 2.192 179.767 177.584 -0.015 0.000 1.186 19 A CA 1.895 53.926 52.037 -0.010 0.000 0.624 19 A CB -0.518 18.477 19.000 -0.008 0.000 0.822 19 A HN 0.481 nan 8.150 nan 0.000 0.444 20 E N -0.623 119.567 120.200 -0.017 0.000 2.077 20 E HA -0.162 4.188 4.350 0.000 0.000 0.193 20 E C 2.028 178.609 176.600 -0.031 0.000 0.989 20 E CA 1.081 57.468 56.400 -0.022 0.000 0.800 20 E CB -0.279 29.409 29.700 -0.020 0.000 0.746 20 E HN 0.636 nan 8.360 nan 0.000 0.452 21 L N 0.783 121.989 121.223 -0.028 0.000 1.989 21 L HA -0.209 4.132 4.340 0.000 0.000 0.211 21 L C 2.335 179.180 176.870 -0.043 0.000 1.071 21 L CA 1.195 56.014 54.840 -0.035 0.000 0.749 21 L CB -0.150 41.895 42.059 -0.022 0.000 0.890 21 L HN -0.023 nan 8.230 nan 0.000 0.431 22 V N 0.153 120.051 119.914 -0.028 0.000 2.295 22 V HA -0.290 3.830 4.120 0.000 0.000 0.246 22 V C 2.703 178.776 176.094 -0.036 0.000 1.049 22 V CA 2.024 64.310 62.300 -0.024 0.000 1.024 22 V CB -0.826 30.991 31.823 -0.009 0.000 0.648 22 V HN 0.474 nan 8.190 nan 0.000 0.447 23 K N 0.699 121.079 120.400 -0.034 0.000 2.063 23 K HA -0.222 4.098 4.320 0.000 0.000 0.208 23 K C 2.163 178.727 176.600 -0.060 0.000 1.048 23 K CA 1.749 58.014 56.287 -0.036 0.000 0.928 23 K CB -0.272 32.211 32.500 -0.028 0.000 0.713 23 K HN 0.425 nan 8.250 nan 0.000 0.442 24 K N 0.373 120.728 120.400 -0.075 0.000 2.147 24 K HA -0.064 4.256 4.320 0.000 0.000 0.205 24 K C 2.264 178.750 176.600 -0.191 0.000 1.049 24 K CA 0.974 57.193 56.287 -0.113 0.000 0.936 24 K CB -0.042 32.394 32.500 -0.106 0.000 0.722 24 K HN 0.151 nan 8.250 nan 0.000 0.446 25 L N 0.830 121.941 121.223 -0.186 0.000 2.072 25 L HA -0.155 4.185 4.340 0.000 0.000 0.205 25 L C 2.206 178.960 176.870 -0.193 0.000 1.079 25 L CA 1.182 55.846 54.840 -0.293 0.000 0.752 25 L CB -0.313 41.673 42.059 -0.122 0.000 0.906 25 L HN 0.225 nan 8.230 nan 0.000 0.436 26 E N 0.142 120.296 120.200 -0.075 0.000 2.085 26 E HA -0.234 4.116 4.350 0.000 0.000 0.194 26 E C 1.661 178.244 176.600 -0.028 0.000 0.994 26 E CA 1.390 57.779 56.400 -0.018 0.000 0.801 26 E CB -0.090 29.605 29.700 -0.009 0.000 0.743 26 E HN 0.507 nan 8.360 nan 0.000 0.453 27 D N 0.547 120.908 120.400 -0.065 0.000 2.117 27 D HA -0.129 4.512 4.640 0.000 0.000 0.198 27 D C 1.921 178.184 176.300 -0.061 0.000 0.982 27 D CA 1.060 55.028 54.000 -0.053 0.000 0.828 27 D CB -0.042 40.721 40.800 -0.061 0.000 0.967 27 D HN -0.057 nan 8.370 nan 0.000 0.464 28 K N 0.037 120.341 120.400 -0.159 0.000 2.007 28 K HA -0.036 4.285 4.320 0.000 0.000 0.206 28 K C 1.564 178.190 176.600 0.043 0.000 1.047 28 K CA 0.939 57.110 56.287 -0.194 0.000 0.937 28 K CB -0.293 31.883 32.500 -0.541 0.000 0.718 28 K HN 0.017 nan 8.250 nan 0.000 0.438 29 F N -0.183 119.766 119.950 -0.000 0.000 2.746 29 F HA 0.403 4.930 4.527 0.000 0.000 0.297 29 F C 0.914 176.714 175.800 -0.000 0.000 1.113 29 F CA 0.090 58.090 58.000 -0.000 0.000 1.367 29 F CB -0.286 38.714 39.000 -0.000 0.000 1.111 29 F HN 0.180 nan 8.300 nan 0.000 0.590 30 G N 0.249 109.147 108.800 0.164 0.000 2.719 30 G HA2 -0.092 3.868 3.960 0.000 0.000 0.686 30 G HA3 -0.092 3.868 3.960 0.000 0.000 0.686 30 G C 0.589 175.540 174.900 0.085 0.000 1.201 30 G CA -0.483 44.674 45.100 0.095 0.000 0.768 30 G HN 0.408 nan 8.290 nan 0.000 0.629 31 V N -0.908 119.037 119.914 0.051 0.000 2.380 31 V HA -0.156 3.964 4.120 0.000 0.000 0.251 31 V C 2.627 178.747 176.094 0.044 0.000 1.063 31 V CA 3.019 65.343 62.300 0.041 0.000 1.055 31 V CB -1.593 30.245 31.823 0.025 0.000 0.657 31 V HN 1.057 nan 8.190 nan 0.000 0.455 32 T N 1.147 115.725 114.554 0.041 0.000 2.701 32 T HA 0.011 4.361 4.350 0.000 0.000 0.263 32 T C 2.162 176.885 174.700 0.038 0.000 1.040 32 T CA 2.045 64.164 62.100 0.032 0.000 1.147 32 T CB -0.611 68.271 68.868 0.023 0.000 0.865 32 T HN 0.733 nan 8.240 nan 0.000 0.426 33 A N 1.063 123.913 122.820 0.051 0.000 2.014 33 A HA 0.369 4.690 4.320 0.000 0.000 0.218 33 A C 2.431 180.073 177.584 0.096 0.000 1.163 33 A CA 1.436 53.499 52.037 0.045 0.000 0.652 33 A CB -0.711 18.299 19.000 0.017 0.000 0.808 33 A HN 0.491 nan 8.150 nan 0.000 0.449 34 A N -0.523 122.382 122.820 0.142 0.000 2.169 34 A HA 0.435 4.755 4.320 0.000 0.000 0.212 34 A C 2.259 179.894 177.584 0.085 0.000 1.153 34 A CA 1.191 53.322 52.037 0.157 0.000 0.756 34 A CB -0.662 18.422 19.000 0.139 0.000 0.813 34 A HN 0.908 nan 8.150 nan 0.000 0.471 35 A N 1.174 124.029 122.820 0.059 0.000 1.958 35 A HA -0.126 4.194 4.320 0.000 0.000 0.221 35 A C 0.178 177.782 177.584 0.033 0.000 1.178 35 A CA 2.089 54.149 52.037 0.038 0.000 0.642 35 A CB -1.619 17.397 19.000 0.028 0.000 0.816 35 A HN 0.453 nan 8.150 nan 0.000 0.453 36 P HA -0.104 nan 4.420 nan 0.000 0.215 36 P C 1.521 178.840 177.300 0.031 0.000 1.153 36 P CA 1.348 64.465 63.100 0.028 0.000 0.853 36 P CB -0.071 31.645 31.700 0.026 0.000 0.788 37 V N -0.389 119.551 119.914 0.044 0.000 2.591 37 V HA -0.146 3.974 4.120 0.000 0.000 0.249 37 V C 2.382 178.492 176.094 0.026 0.000 1.053 37 V CA 1.813 64.136 62.300 0.039 0.000 1.068 37 V CB -1.630 30.225 31.823 0.054 0.000 0.689 37 V HN 0.082 nan 8.190 nan 0.000 0.462 38 A N 0.944 123.780 122.820 0.027 0.000 1.858 38 A HA -0.176 4.145 4.320 0.000 0.000 0.216 38 A C 2.436 180.028 177.584 0.013 0.000 1.190 38 A CA 2.391 54.438 52.037 0.017 0.000 0.617 38 A CB -0.824 18.187 19.000 0.018 0.000 0.827 38 A HN 0.623 nan 8.150 nan 0.000 0.443 39 V N -2.616 117.307 119.914 0.014 0.000 2.453 39 V HA 0.065 4.185 4.120 0.000 0.000 0.247 39 V C 2.445 178.545 176.094 0.009 0.000 1.048 39 V CA 1.852 64.158 62.300 0.010 0.000 1.049 39 V CB -1.168 30.661 31.823 0.010 0.000 0.672 39 V HN 0.528 nan 8.190 nan 0.000 0.457 40 A N 0.341 123.168 122.820 0.012 0.000 2.014 40 A HA 0.337 4.657 4.320 0.000 0.000 0.218 40 A C 2.326 179.915 177.584 0.008 0.000 1.163 40 A CA 1.778 53.821 52.037 0.010 0.000 0.652 40 A CB -0.682 18.326 19.000 0.013 0.000 0.808 40 A HN 1.007 nan 8.150 nan 0.000 0.449 41 A N -0.874 121.951 122.820 0.009 0.000 2.169 41 A HA 0.521 4.841 4.320 0.000 0.000 0.210 41 A C 2.245 179.830 177.584 0.003 0.000 1.168 41 A CA 1.101 53.142 52.037 0.006 0.000 0.813 41 A CB -0.557 18.447 19.000 0.006 0.000 0.861 41 A HN 0.823 nan 8.150 nan 0.000 0.481 42 A N 1.120 123.942 122.820 0.003 0.000 1.940 42 A HA -0.050 4.271 4.320 0.000 0.000 0.219 42 A C 0.108 177.692 177.584 -0.000 0.000 1.176 42 A CA 1.959 53.996 52.037 0.001 0.000 0.631 42 A CB -1.501 17.501 19.000 0.002 0.000 0.814 42 A HN 0.432 nan 8.150 nan 0.000 0.446 43 P HA -0.058 nan 4.420 nan 0.000 0.217 43 P C 1.570 178.868 177.300 -0.002 0.000 1.151 43 P CA 1.026 64.126 63.100 -0.001 0.000 0.828 43 P CB -0.051 31.649 31.700 0.000 0.000 0.788 44 V N 0.286 120.199 119.914 -0.002 0.000 2.307 44 V HA -0.229 3.891 4.120 0.000 0.000 0.245 44 V C 2.442 178.533 176.094 -0.005 0.000 1.045 44 V CA 2.243 64.541 62.300 -0.003 0.000 1.024 44 V CB -1.752 30.070 31.823 -0.002 0.000 0.651 44 V HN 0.089 nan 8.190 nan 0.000 0.449 45 A N 0.641 123.458 122.820 -0.005 0.000 1.930 45 A HA -0.049 4.271 4.320 0.000 0.000 0.217 45 A C 2.413 179.992 177.584 -0.008 0.000 1.175 45 A CA 1.796 53.829 52.037 -0.007 0.000 0.627 45 A CB -1.181 17.815 19.000 -0.006 0.000 0.815 45 A HN 0.524 nan 8.150 nan 0.000 0.443 46 G N -0.430 108.366 108.800 -0.007 0.000 2.422 46 G HA2 -0.008 3.952 3.960 0.000 0.000 0.218 46 G HA3 -0.008 3.952 3.960 0.000 0.000 0.218 46 G C 1.708 176.602 174.900 -0.010 0.000 1.146 46 G CA 1.426 46.522 45.100 -0.007 0.000 0.769 46 G HN 0.769 nan 8.290 nan 0.000 0.547 47 A N 1.146 123.960 122.820 -0.010 0.000 1.898 47 A HA 0.324 4.644 4.320 0.000 0.000 0.216 47 A C 2.814 180.388 177.584 -0.016 0.000 1.181 47 A CA 2.141 54.171 52.037 -0.012 0.000 0.620 47 A CB -0.772 18.222 19.000 -0.009 0.000 0.819 47 A HN 0.763 nan 8.150 nan 0.000 0.442 48 A N -0.138 122.672 122.820 -0.016 0.000 1.933 48 A HA 0.181 4.501 4.320 0.000 0.000 0.218 48 A C 2.471 180.039 177.584 -0.026 0.000 1.175 48 A CA 1.970 53.994 52.037 -0.020 0.000 0.628 48 A CB -0.931 18.059 19.000 -0.017 0.000 0.814 48 A HN 1.010 nan 8.150 nan 0.000 0.444 49 A N -0.407 122.400 122.820 -0.022 0.000 1.877 49 A HA 0.103 4.423 4.320 0.000 0.000 0.216 49 A C 2.409 179.973 177.584 -0.033 0.000 1.186 49 A CA 1.969 53.991 52.037 -0.026 0.000 0.620 49 A CB -1.364 17.626 19.000 -0.018 0.000 0.822 49 A HN 0.711 nan 8.150 nan 0.000 0.443 50 G N -0.753 108.031 108.800 -0.027 0.000 2.408 50 G HA2 0.069 4.029 3.960 0.000 0.000 0.217 50 G HA3 0.069 4.029 3.960 0.000 0.000 0.217 50 G C 1.675 176.552 174.900 -0.039 0.000 1.150 50 G CA 1.237 46.319 45.100 -0.030 0.000 0.776 50 G HN 0.817 nan 8.290 nan 0.000 0.542 51 A N 0.835 123.633 122.820 -0.037 0.000 2.067 51 A HA 0.391 4.711 4.320 0.000 0.000 0.219 51 A C 2.635 180.182 177.584 -0.061 0.000 1.158 51 A CA 1.896 53.908 52.037 -0.041 0.000 0.661 51 A CB -0.392 18.589 19.000 -0.032 0.000 0.801 51 A HN 0.661 nan 8.150 nan 0.000 0.452 52 A N -1.023 121.755 122.820 -0.070 0.000 2.021 52 A HA -0.005 4.315 4.320 0.000 0.000 0.216 52 A C 2.048 179.539 177.584 -0.155 0.000 1.163 52 A CA 1.617 53.592 52.037 -0.104 0.000 0.676 52 A CB -0.264 18.681 19.000 -0.092 0.000 0.818 52 A HN 0.509 nan 8.150 nan 0.000 0.453 53 Q N 0.473 120.200 119.800 -0.122 0.000 2.245 53 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 53 Q C 1.501 177.428 176.000 -0.122 0.000 0.955 53 Q CA 1.813 57.534 55.803 -0.136 0.000 0.870 53 Q CB -0.192 28.501 28.738 -0.075 0.000 0.945 53 Q HN 0.735 nan 8.270 nan 0.000 0.461 54 E N -0.329 119.817 120.200 -0.089 0.000 2.385 54 E HA -0.041 4.309 4.350 0.000 0.000 0.194 54 E C 0.838 177.395 176.600 -0.071 0.000 1.013 54 E CA 0.538 56.900 56.400 -0.064 0.000 0.866 54 E CB 0.282 29.956 29.700 -0.042 0.000 0.832 54 E HN 0.485 nan 8.360 nan 0.000 0.500 55 E N 0.632 120.774 120.200 -0.096 0.000 2.481 55 E HA 0.037 4.387 4.350 0.000 0.000 0.198 55 E C -0.408 176.113 176.600 -0.132 0.000 1.027 55 E CA -0.118 56.230 56.400 -0.087 0.000 0.900 55 E CB 0.329 29.985 29.700 -0.072 0.000 0.993 55 E HN -0.104 nan 8.360 nan 0.000 0.482 56 K N 0.057 120.320 120.400 -0.227 0.000 3.071 56 K HA -0.179 4.141 4.320 0.000 0.000 0.265 56 K C 0.794 177.080 176.600 -0.524 0.000 1.060 56 K CA 1.262 57.288 56.287 -0.435 0.000 0.767 56 K CB -2.649 29.762 32.500 -0.147 0.000 1.241 56 K HN 0.398 nan 8.250 nan 0.000 0.486 57 T N -3.334 110.980 114.554 -0.399 0.000 3.060 57 T HA 0.227 4.577 4.350 0.000 0.000 0.249 57 T C 0.290 174.810 174.700 -0.299 0.000 1.079 57 T CA 0.059 62.013 62.100 -0.242 0.000 1.013 57 T CB 0.361 69.154 68.868 -0.125 0.000 0.975 57 T HN 0.316 nan 8.240 nan 0.000 0.518 58 E N -0.478 119.378 120.200 -0.573 0.000 2.412 58 E HA 0.615 4.965 4.350 0.000 0.000 0.279 58 E C -1.721 174.415 176.600 -0.773 0.000 0.984 58 E CA -0.925 55.227 56.400 -0.413 0.000 0.788 58 E CB 1.913 31.517 29.700 -0.160 0.000 1.277 58 E HN 0.194 nan 8.360 nan 0.000 0.455 59 F N 0.399 120.351 119.950 0.002 0.000 2.691 59 F HA 0.487 5.014 4.527 0.000 0.000 0.334 59 F C -0.315 175.487 175.800 0.003 0.000 1.107 59 F CA -0.743 57.258 58.000 0.003 0.000 0.991 59 F CB 1.263 40.265 39.000 0.003 0.000 1.400 59 F HN 0.389 nan 8.300 nan 0.000 0.503 60 D N -1.255 119.267 120.400 0.203 0.000 2.559 60 D HA 0.593 5.234 4.640 0.000 0.000 0.250 60 D C -1.669 174.693 176.300 0.103 0.000 1.135 60 D CA -0.689 53.379 54.000 0.114 0.000 0.955 60 D CB 1.714 42.553 40.800 0.066 0.000 1.442 60 D HN 0.250 nan 8.370 nan 0.000 0.471 61 V N 0.733 120.687 119.914 0.068 0.000 2.349 61 V HA 0.360 4.480 4.120 0.000 0.000 0.284 61 V C -0.302 175.818 176.094 0.044 0.000 1.014 61 V CA -0.799 61.531 62.300 0.051 0.000 0.826 61 V CB 1.290 33.137 31.823 0.040 0.000 1.009 61 V HN 0.516 nan 8.190 nan 0.000 0.431 62 V N 6.002 125.941 119.914 0.042 0.000 2.439 62 V HA 0.365 4.485 4.120 0.000 0.000 0.282 62 V C 0.003 176.119 176.094 0.037 0.000 1.039 62 V CA -0.608 61.715 62.300 0.038 0.000 0.913 62 V CB 1.705 33.550 31.823 0.036 0.000 0.983 62 V HN 0.628 nan 8.190 nan 0.000 0.460 63 L N 5.933 127.182 121.223 0.044 0.000 2.315 63 L HA 0.325 4.665 4.340 0.000 0.000 0.283 63 L C 1.073 177.970 176.870 0.046 0.000 1.089 63 L CA 0.593 55.465 54.840 0.053 0.000 0.833 63 L CB 0.701 42.807 42.059 0.078 0.000 1.170 63 L HN 0.586 nan 8.230 nan 0.000 0.442 64 K N 1.660 122.076 120.400 0.027 0.000 2.361 64 K HA 0.218 4.538 4.320 0.000 0.000 0.196 64 K C 0.102 176.690 176.600 -0.019 0.000 1.039 64 K CA 0.270 56.561 56.287 0.006 0.000 1.001 64 K CB 0.320 32.818 32.500 -0.004 0.000 0.795 64 K HN 0.540 nan 8.250 nan 0.000 0.495 65 S N -0.607 115.081 115.700 -0.020 0.000 2.606 65 S HA 0.157 4.627 4.470 0.000 0.000 0.290 65 S C -0.698 173.862 174.600 -0.068 0.000 1.103 65 S CA -0.906 57.220 58.200 -0.122 0.000 0.870 65 S CB 0.200 63.301 63.200 -0.165 0.000 1.077 65 S HN 0.207 nan 8.310 nan 0.000 0.448 66 F N 2.584 122.536 119.950 0.002 0.000 2.765 66 F HA 0.638 5.165 4.527 0.000 0.000 0.302 66 F C 1.438 177.239 175.800 0.001 0.000 1.111 66 F CA 0.209 58.210 58.000 0.002 0.000 1.359 66 F CB -0.667 38.334 39.000 0.002 0.000 1.097 66 F HN 1.059 nan 8.300 nan 0.000 0.577 67 G N 1.451 110.108 108.800 -0.239 0.000 2.550 67 G HA2 -0.308 3.652 3.960 0.000 0.000 0.277 67 G HA3 -0.308 3.652 3.960 0.000 0.000 0.277 67 G C 0.588 175.461 174.900 -0.044 0.000 1.190 67 G CA 0.565 45.589 45.100 -0.125 0.000 0.971 67 G HN 0.356 nan 8.290 nan 0.000 0.559 68 Q N 0.525 120.339 119.800 0.023 0.000 2.282 68 Q HA 0.182 4.522 4.340 0.000 0.000 0.206 68 Q C 1.007 177.062 176.000 0.091 0.000 0.878 68 Q CA 0.551 56.386 55.803 0.052 0.000 0.944 68 Q CB 0.419 29.171 28.738 0.023 0.000 1.100 68 Q HN 0.529 nan 8.270 nan 0.000 0.509 69 N N 0.767 119.536 118.700 0.115 0.000 2.660 69 N HA 0.103 4.843 4.740 0.000 0.000 0.316 69 N C 0.734 176.325 175.510 0.134 0.000 1.774 69 N CA -0.076 53.035 53.050 0.102 0.000 0.946 69 N CB 0.775 39.300 38.487 0.063 0.000 1.322 69 N HN 0.023 nan 8.380 nan 0.000 0.492 70 K N 0.620 121.147 120.400 0.213 0.000 2.071 70 K HA -0.208 4.112 4.320 0.000 0.000 0.217 70 K C 1.290 177.877 176.600 -0.023 0.000 1.054 70 K CA 1.545 57.894 56.287 0.103 0.000 0.937 70 K CB 0.025 32.458 32.500 -0.111 0.000 0.719 70 K HN 0.207 nan 8.250 nan 0.000 0.454 71 I N 1.095 121.656 120.570 -0.015 0.000 2.335 71 I HA -0.223 3.947 4.170 0.000 0.000 0.251 71 I C 2.421 178.535 176.117 -0.005 0.000 1.129 71 I CA 1.436 62.721 61.300 -0.024 0.000 1.402 71 I CB -1.357 36.635 38.000 -0.014 0.000 1.069 71 I HN 0.378 nan 8.210 nan 0.000 0.424 72 Q N 0.808 120.618 119.800 0.018 0.000 2.245 72 Q HA -0.031 4.309 4.340 0.000 0.000 0.201 72 Q C 2.096 178.111 176.000 0.025 0.000 0.955 72 Q CA 0.956 56.771 55.803 0.021 0.000 0.870 72 Q CB 0.018 28.773 28.738 0.028 0.000 0.945 72 Q HN 0.364 nan 8.270 nan 0.000 0.461 73 V N 0.047 119.985 119.914 0.040 0.000 2.488 73 V HA -0.149 3.971 4.120 0.000 0.000 0.246 73 V C 2.091 178.196 176.094 0.019 0.000 1.046 73 V CA 1.345 63.675 62.300 0.049 0.000 1.053 73 V CB -0.471 31.415 31.823 0.106 0.000 0.679 73 V HN 0.337 nan 8.190 nan 0.000 0.458 74 I N 0.140 120.705 120.570 -0.009 0.000 2.361 74 I HA -0.229 3.941 4.170 0.000 0.000 0.251 74 I C 2.589 178.697 176.117 -0.015 0.000 1.133 74 I CA 1.542 62.825 61.300 -0.029 0.000 1.413 74 I CB -0.360 37.603 38.000 -0.061 0.000 1.073 74 I HN 0.290 nan 8.210 nan 0.000 0.424 75 K N 1.184 121.579 120.400 -0.008 0.000 2.009 75 K HA -0.178 4.142 4.320 0.000 0.000 0.210 75 K C 2.092 178.692 176.600 0.000 0.000 1.049 75 K CA 1.827 58.112 56.287 -0.004 0.000 0.929 75 K CB -0.063 32.437 32.500 0.000 0.000 0.714 75 K HN 0.121 nan 8.250 nan 0.000 0.440 76 V N 1.070 120.987 119.914 0.006 0.000 2.392 76 V HA -0.217 3.903 4.120 0.000 0.000 0.249 76 V C 2.404 178.502 176.094 0.007 0.000 1.059 76 V CA 1.456 63.761 62.300 0.008 0.000 1.051 76 V CB -0.271 31.560 31.823 0.014 0.000 0.658 76 V HN 0.168 nan 8.190 nan 0.000 0.455 77 V N 0.068 119.986 119.914 0.006 0.000 2.358 77 V HA -0.214 3.906 4.120 0.000 0.000 0.246 77 V C 2.695 178.790 176.094 0.001 0.000 1.047 77 V CA 1.919 64.222 62.300 0.005 0.000 1.035 77 V CB -0.729 31.095 31.823 0.002 0.000 0.658 77 V HN 0.493 nan 8.190 nan 0.000 0.452 78 R N 0.116 120.614 120.500 -0.003 0.000 2.073 78 R HA -0.175 4.165 4.340 0.000 0.000 0.234 78 R C 2.222 178.522 176.300 -0.001 0.000 1.134 78 R CA 1.691 57.789 56.100 -0.004 0.000 0.952 78 R CB -0.524 29.772 30.300 -0.008 0.000 0.850 78 R HN 0.627 nan 8.270 nan 0.000 0.433 79 E N 0.771 120.972 120.200 0.000 0.000 2.070 79 E HA -0.198 4.152 4.350 0.000 0.000 0.197 79 E C 2.127 178.729 176.600 0.003 0.000 1.004 79 E CA 1.401 57.802 56.400 0.002 0.000 0.805 79 E CB -0.242 29.459 29.700 0.003 0.000 0.744 79 E HN 0.335 nan 8.360 nan 0.000 0.451 80 I N 0.898 121.471 120.570 0.005 0.000 2.133 80 I HA -0.235 3.936 4.170 0.000 0.000 0.238 80 I C 2.828 178.949 176.117 0.007 0.000 1.074 80 I CA 1.708 63.013 61.300 0.007 0.000 1.342 80 I CB -0.500 37.506 38.000 0.010 0.000 1.053 80 I HN 0.252 nan 8.210 nan 0.000 0.404 81 T N -2.347 112.210 114.554 0.006 0.000 3.009 81 T HA 0.215 4.566 4.350 0.000 0.000 0.258 81 T C 1.651 176.353 174.700 0.002 0.000 1.063 81 T CA 0.693 62.795 62.100 0.005 0.000 1.139 81 T CB 0.341 69.211 68.868 0.005 0.000 0.890 81 T HN 0.547 nan 8.240 nan 0.000 0.471 82 G N 1.294 110.095 108.800 0.001 0.000 2.175 82 G HA2 -0.191 3.770 3.960 0.000 0.000 0.244 82 G HA3 -0.191 3.770 3.960 0.000 0.000 0.244 82 G C 0.016 174.914 174.900 -0.003 0.000 0.982 82 G CA 0.032 45.132 45.100 -0.001 0.000 0.641 82 G HN 0.627 nan 8.290 nan 0.000 0.527 83 L N 1.009 122.230 121.223 -0.004 0.000 2.499 83 L HA 0.431 4.771 4.340 0.000 0.000 0.281 83 L C 1.787 178.652 176.870 -0.008 0.000 1.234 83 L CA 0.402 55.239 54.840 -0.006 0.000 0.839 83 L CB 0.200 42.254 42.059 -0.007 0.000 1.104 83 L HN 0.289 nan 8.230 nan 0.000 0.500 84 G N 1.023 109.818 108.800 -0.009 0.000 2.611 84 G HA2 0.176 4.137 3.960 0.000 0.000 0.273 84 G HA3 0.176 4.137 3.960 0.000 0.000 0.273 84 G C 0.582 175.473 174.900 -0.015 0.000 1.305 84 G CA -0.533 44.560 45.100 -0.011 0.000 1.010 84 G HN 0.577 nan 8.290 nan 0.000 0.509 85 L N -0.193 121.020 121.223 -0.017 0.000 1.973 85 L HA 0.031 4.371 4.340 0.000 0.000 0.208 85 L C 2.848 179.701 176.870 -0.028 0.000 1.073 85 L CA 2.099 56.925 54.840 -0.023 0.000 0.746 85 L CB -0.915 41.132 42.059 -0.022 0.000 0.891 85 L HN 0.682 nan 8.230 nan 0.000 0.433 86 K N 0.043 120.429 120.400 -0.024 0.000 2.001 86 K HA -0.250 4.071 4.320 0.000 0.000 0.223 86 K C 1.828 178.411 176.600 -0.029 0.000 1.055 86 K CA 2.097 58.368 56.287 -0.026 0.000 0.965 86 K CB -0.775 31.714 32.500 -0.020 0.000 0.730 86 K HN 0.522 nan 8.250 nan 0.000 0.449 87 E N 1.122 121.309 120.200 -0.022 0.000 2.130 87 E HA -0.228 4.122 4.350 0.000 0.000 0.196 87 E C 2.087 178.672 176.600 -0.024 0.000 0.998 87 E CA 1.580 57.968 56.400 -0.020 0.000 0.806 87 E CB -0.453 29.239 29.700 -0.013 0.000 0.738 87 E HN 0.407 nan 8.360 nan 0.000 0.459 88 A N 2.166 124.970 122.820 -0.027 0.000 1.898 88 A HA -0.175 4.145 4.320 0.000 0.000 0.216 88 A C 2.238 179.791 177.584 -0.052 0.000 1.181 88 A CA 1.850 53.868 52.037 -0.031 0.000 0.620 88 A CB -0.518 18.465 19.000 -0.028 0.000 0.819 88 A HN 0.282 nan 8.150 nan 0.000 0.442 89 K N -0.197 120.164 120.400 -0.066 0.000 2.209 89 K HA -0.222 4.099 4.320 0.000 0.000 0.204 89 K C 1.579 178.117 176.600 -0.103 0.000 1.048 89 K CA 1.829 58.052 56.287 -0.106 0.000 0.940 89 K CB -0.243 32.197 32.500 -0.099 0.000 0.729 89 K HN 0.446 nan 8.250 nan 0.000 0.451 90 D N 0.242 120.604 120.400 -0.063 0.000 2.097 90 D HA -0.180 4.460 4.640 0.000 0.000 0.197 90 D C 1.920 178.199 176.300 -0.035 0.000 0.984 90 D CA 0.902 54.875 54.000 -0.045 0.000 0.826 90 D CB 0.021 40.805 40.800 -0.027 0.000 0.973 90 D HN 0.205 nan 8.370 nan 0.000 0.460 91 L N 0.013 121.219 121.223 -0.028 0.000 2.027 91 L HA -0.052 4.288 4.340 0.000 0.000 0.206 91 L C 2.231 179.098 176.870 -0.006 0.000 1.074 91 L CA 1.351 56.185 54.840 -0.010 0.000 0.745 91 L CB -0.699 41.357 42.059 -0.004 0.000 0.898 91 L HN 0.038 nan 8.230 nan 0.000 0.433 92 V N 0.113 120.005 119.914 -0.037 0.000 2.287 92 V HA -0.300 3.820 4.120 0.000 0.000 0.248 92 V C 2.344 178.410 176.094 -0.046 0.000 1.053 92 V CA 2.094 64.370 62.300 -0.040 0.000 1.027 92 V CB -0.710 31.039 31.823 -0.125 0.000 0.646 92 V HN 0.518 nan 8.190 nan 0.000 0.447 93 E N -0.394 119.703 120.200 -0.172 0.000 2.510 93 E HA -0.172 4.178 4.350 0.000 0.000 0.202 93 E C 1.607 178.258 176.600 0.085 0.000 1.072 93 E CA 0.443 56.765 56.400 -0.130 0.000 0.883 93 E CB -0.096 29.504 29.700 -0.166 0.000 0.818 93 E HN 0.562 nan 8.360 nan 0.000 0.548 94 K N 0.521 120.967 120.400 0.076 0.000 2.387 94 K HA 0.187 4.507 4.320 0.000 0.000 0.198 94 K C 0.398 177.061 176.600 0.106 0.000 1.022 94 K CA -0.305 56.029 56.287 0.079 0.000 1.128 94 K CB 0.640 33.166 32.500 0.043 0.000 0.853 94 K HN -0.006 nan 8.250 nan 0.000 0.523 95 A N 0.584 123.510 122.820 0.177 0.000 2.586 95 A HA 0.246 4.566 4.320 0.000 0.000 0.231 95 A C 1.404 179.040 177.584 0.087 0.000 1.055 95 A CA 1.228 53.361 52.037 0.159 0.000 0.756 95 A CB -0.442 18.720 19.000 0.269 0.000 0.988 95 A HN 0.580 nan 8.150 nan 0.000 0.509 96 G N 0.189 109.017 108.800 0.046 0.000 2.320 96 G HA2 -0.224 3.737 3.960 0.000 0.000 0.242 96 G HA3 -0.224 3.737 3.960 0.000 0.000 0.242 96 G C 0.800 175.716 174.900 0.026 0.000 1.033 96 G CA 0.962 46.075 45.100 0.021 0.000 0.620 96 G HN 1.945 nan 8.290 nan 0.000 0.517 97 S N 1.370 117.093 115.700 0.038 0.000 2.565 97 S HA 0.574 5.044 4.470 0.000 0.000 0.274 97 S C -0.403 174.213 174.600 0.028 0.000 1.309 97 S CA -0.517 57.702 58.200 0.031 0.000 1.043 97 S CB 1.495 64.716 63.200 0.034 0.000 0.939 97 S HN 0.035 nan 8.310 nan 0.000 0.504 98 P HA -0.092 nan 4.420 nan 0.000 0.218 98 P C 0.319 177.632 177.300 0.022 0.000 1.146 98 P CA 1.040 64.152 63.100 0.020 0.000 0.813 98 P CB -0.017 31.693 31.700 0.016 0.000 0.778 99 D N -1.282 119.131 120.400 0.022 0.000 2.587 99 D HA 0.131 4.771 4.640 0.000 0.000 0.233 99 D C 0.188 176.503 176.300 0.025 0.000 1.213 99 D CA -0.425 53.587 54.000 0.021 0.000 0.827 99 D CB -0.271 40.539 40.800 0.016 0.000 1.006 99 D HN 0.000 nan 8.370 nan 0.000 0.490 100 A N 0.711 123.550 122.820 0.032 0.000 3.197 100 A HA 0.373 4.693 4.320 0.000 0.000 0.263 100 A C 0.175 177.781 177.584 0.036 0.000 1.524 100 A CA -0.529 51.531 52.037 0.039 0.000 1.176 100 A CB -0.260 18.773 19.000 0.054 0.000 1.096 100 A HN 0.163 nan 8.150 nan 0.000 0.655 101 V N 2.506 122.437 119.914 0.029 0.000 2.389 101 V HA 0.055 4.175 4.120 0.000 0.000 0.264 101 V C 1.192 177.302 176.094 0.027 0.000 1.049 101 V CA -0.307 62.010 62.300 0.029 0.000 0.932 101 V CB 0.502 32.340 31.823 0.026 0.000 1.011 101 V HN 0.616 nan 8.190 nan 0.000 0.475 102 I N 3.324 123.912 120.570 0.030 0.000 2.333 102 I HA 0.102 4.272 4.170 0.000 0.000 0.246 102 I C 0.938 177.069 176.117 0.024 0.000 1.106 102 I CA 1.166 62.482 61.300 0.026 0.000 1.411 102 I CB -0.574 37.443 38.000 0.028 0.000 1.082 102 I HN 0.654 nan 8.210 nan 0.000 0.420 103 K N 0.430 120.847 120.400 0.030 0.000 2.578 103 K HA 0.421 4.741 4.320 0.000 0.000 0.269 103 K C -1.013 175.610 176.600 0.040 0.000 0.941 103 K CA -0.374 55.931 56.287 0.030 0.000 0.847 103 K CB 1.917 34.435 32.500 0.030 0.000 1.397 103 K HN 0.085 nan 8.250 nan 0.000 0.422 104 S N 0.813 116.534 115.700 0.035 0.000 2.697 104 S HA 0.763 5.233 4.470 0.000 0.000 0.289 104 S C 0.532 175.151 174.600 0.032 0.000 1.149 104 S CA -0.281 57.942 58.200 0.038 0.000 0.850 104 S CB 1.466 64.680 63.200 0.023 0.000 1.151 104 S HN 1.518 nan 8.310 nan 0.000 0.491 105 G N -0.519 108.297 108.800 0.026 0.000 2.143 105 G HA2 -0.186 3.774 3.960 0.000 0.000 0.248 105 G HA3 -0.186 3.774 3.960 0.000 0.000 0.248 105 G C 0.107 175.032 174.900 0.042 0.000 0.991 105 G CA 0.218 45.327 45.100 0.015 0.000 0.689 105 G HN 1.857 nan 8.290 nan 0.000 0.522 106 V N -1.338 118.627 119.914 0.084 0.000 3.109 106 V HA 0.923 5.043 4.120 0.000 0.000 0.317 106 V C 0.874 177.087 176.094 0.198 0.000 1.074 106 V CA -0.212 62.153 62.300 0.108 0.000 1.033 106 V CB 1.519 33.398 31.823 0.093 0.000 1.111 106 V HN 1.249 nan 8.190 nan 0.000 0.458 107 S N 0.234 116.030 115.700 0.160 0.000 2.601 107 S HA 0.336 4.806 4.470 0.000 0.000 0.271 107 S C 0.828 175.505 174.600 0.128 0.000 1.305 107 S CA -0.008 58.315 58.200 0.204 0.000 1.022 107 S CB 1.359 64.621 63.200 0.103 0.000 0.940 107 S HN 0.935 nan 8.310 nan 0.000 0.525 108 K N 1.509 121.897 120.400 -0.020 0.000 2.059 108 K HA -0.268 4.052 4.320 0.000 0.000 0.212 108 K C 2.031 178.501 176.600 -0.217 0.000 1.050 108 K CA 2.384 58.368 56.287 -0.505 0.000 0.927 108 K CB -0.684 31.437 32.500 -0.631 0.000 0.714 108 K HN 0.872 nan 8.250 nan 0.000 0.447 109 E N 0.287 120.425 120.200 -0.104 0.000 2.049 109 E HA -0.309 4.041 4.350 0.000 0.000 0.198 109 E C 2.058 178.633 176.600 -0.041 0.000 1.007 109 E CA 1.851 58.214 56.400 -0.061 0.000 0.809 109 E CB -0.278 29.406 29.700 -0.026 0.000 0.749 109 E HN 0.566 nan 8.360 nan 0.000 0.450 110 E N -0.367 119.826 120.200 -0.013 0.000 2.150 110 E HA -0.172 4.178 4.350 0.000 0.000 0.193 110 E C 1.912 178.511 176.600 -0.002 0.000 0.985 110 E CA 0.817 57.218 56.400 0.002 0.000 0.814 110 E CB -0.115 29.600 29.700 0.025 0.000 0.752 110 E HN 0.402 nan 8.360 nan 0.000 0.466 111 A N 1.280 124.092 122.820 -0.013 0.000 1.930 111 A HA -0.167 4.153 4.320 0.000 0.000 0.217 111 A C 1.953 179.511 177.584 -0.043 0.000 1.175 111 A CA 1.188 53.215 52.037 -0.016 0.000 0.627 111 A CB -0.299 18.683 19.000 -0.031 0.000 0.815 111 A HN 0.190 nan 8.150 nan 0.000 0.443 112 E N -0.135 120.021 120.200 -0.074 0.000 2.077 112 E HA -0.204 4.146 4.350 0.000 0.000 0.193 112 E C 1.964 178.542 176.600 -0.036 0.000 0.989 112 E CA 1.214 57.575 56.400 -0.065 0.000 0.800 112 E CB -0.406 29.247 29.700 -0.079 0.000 0.746 112 E HN 0.836 nan 8.360 nan 0.000 0.452 113 E N 0.932 121.116 120.200 -0.027 0.000 2.153 113 E HA -0.163 4.188 4.350 0.000 0.000 0.194 113 E C 2.110 178.706 176.600 -0.007 0.000 0.988 113 E CA 0.705 57.096 56.400 -0.015 0.000 0.811 113 E CB -0.023 29.671 29.700 -0.010 0.000 0.746 113 E HN 0.259 nan 8.360 nan 0.000 0.466 114 I N 0.690 121.258 120.570 -0.004 0.000 2.339 114 I HA -0.172 3.998 4.170 0.000 0.000 0.245 114 I C 2.787 178.906 176.117 0.004 0.000 1.096 114 I CA 0.736 62.038 61.300 0.004 0.000 1.408 114 I CB -0.301 37.706 38.000 0.012 0.000 1.092 114 I HN 0.020 nan 8.210 nan 0.000 0.423 115 K N 1.755 122.153 120.400 -0.002 0.000 2.074 115 K HA -0.285 4.035 4.320 0.000 0.000 0.209 115 K C 2.246 178.844 176.600 -0.002 0.000 1.048 115 K CA 1.839 58.125 56.287 -0.002 0.000 0.926 115 K CB -0.065 32.426 32.500 -0.014 0.000 0.713 115 K HN 0.161 nan 8.250 nan 0.000 0.444 116 K N 0.673 121.069 120.400 -0.007 0.000 2.031 116 K HA -0.182 4.138 4.320 0.000 0.000 0.205 116 K C 2.080 178.680 176.600 0.000 0.000 1.049 116 K CA 1.499 57.782 56.287 -0.006 0.000 0.939 116 K CB -0.066 32.428 32.500 -0.010 0.000 0.717 116 K HN -0.114 nan 8.250 nan 0.000 0.438 117 K N 1.105 121.506 120.400 0.002 0.000 2.280 117 K HA -0.041 4.279 4.320 0.000 0.000 0.202 117 K C 1.870 178.477 176.600 0.010 0.000 1.047 117 K CA 1.006 57.296 56.287 0.005 0.000 0.942 117 K CB -0.084 32.419 32.500 0.005 0.000 0.739 117 K HN 0.230 nan 8.250 nan 0.000 0.457 118 L N -0.419 120.811 121.223 0.013 0.000 2.127 118 L HA -0.020 4.321 4.340 0.000 0.000 0.203 118 L C 2.041 178.924 176.870 0.021 0.000 1.080 118 L CA 0.923 55.775 54.840 0.021 0.000 0.768 118 L CB -0.172 41.901 42.059 0.024 0.000 0.924 118 L HN 0.210 nan 8.230 nan 0.000 0.444 119 E N 0.171 120.379 120.200 0.013 0.000 2.150 119 E HA -0.216 4.134 4.350 0.000 0.000 0.193 119 E C 1.721 178.327 176.600 0.010 0.000 0.985 119 E CA 0.822 57.228 56.400 0.010 0.000 0.814 119 E CB 0.093 29.795 29.700 0.003 0.000 0.752 119 E HN 0.478 nan 8.360 nan 0.000 0.466 120 E N -0.071 120.134 120.200 0.009 0.000 2.463 120 E HA -0.112 4.238 4.350 0.000 0.000 0.201 120 E C 1.248 177.856 176.600 0.013 0.000 1.045 120 E CA 0.517 56.922 56.400 0.008 0.000 0.872 120 E CB 0.127 29.831 29.700 0.006 0.000 0.797 120 E HN 0.153 nan 8.360 nan 0.000 0.538 121 A N 0.108 122.940 122.820 0.020 0.000 2.387 121 A HA 0.399 4.719 4.320 0.000 0.000 0.234 121 A C 1.371 178.977 177.584 0.036 0.000 1.253 121 A CA 0.398 52.452 52.037 0.028 0.000 0.894 121 A CB 0.138 19.158 19.000 0.033 0.000 0.963 121 A HN 0.223 nan 8.150 nan 0.000 0.508 122 G N -1.297 107.518 108.800 0.026 0.000 2.212 122 G HA2 0.187 4.147 3.960 0.000 0.000 0.255 122 G HA3 0.187 4.147 3.960 0.000 0.000 0.255 122 G C 0.195 175.110 174.900 0.025 0.000 1.062 122 G CA 0.346 45.459 45.100 0.022 0.000 0.815 122 G HN 1.613 nan 8.290 nan 0.000 0.497 123 A N -0.762 122.075 122.820 0.029 0.000 2.354 123 A HA 0.885 5.205 4.320 0.000 0.000 0.321 123 A C -0.077 177.513 177.584 0.010 0.000 1.125 123 A CA -0.188 51.868 52.037 0.031 0.000 0.799 123 A CB 1.419 20.461 19.000 0.069 0.000 1.293 123 A HN 0.593 nan 8.150 nan 0.000 0.452 124 E N 0.823 121.021 120.200 -0.002 0.000 2.133 124 E HA 0.554 4.904 4.350 0.000 0.000 0.274 124 E C -1.422 175.182 176.600 0.006 0.000 0.930 124 E CA -0.385 56.012 56.400 -0.006 0.000 0.770 124 E CB 1.244 30.930 29.700 -0.023 0.000 1.104 124 E HN 0.410 nan 8.360 nan 0.000 0.403 125 V N 3.891 123.810 119.914 0.008 0.000 2.667 125 V HA 0.416 4.536 4.120 0.000 0.000 0.308 125 V C -0.360 175.740 176.094 0.010 0.000 1.048 125 V CA -0.728 61.580 62.300 0.014 0.000 0.928 125 V CB 1.832 33.663 31.823 0.015 0.000 1.004 125 V HN 0.731 nan 8.190 nan 0.000 0.444 126 E N 3.027 123.237 120.200 0.017 0.000 2.241 126 E HA 0.446 4.796 4.350 0.000 0.000 0.263 126 E C -1.581 175.037 176.600 0.030 0.000 0.882 126 E CA -0.626 55.785 56.400 0.018 0.000 0.769 126 E CB 1.641 31.352 29.700 0.020 0.000 1.185 126 E HN 0.609 nan 8.360 nan 0.000 0.415 127 L N 4.686 125.925 121.223 0.027 0.000 2.278 127 L HA 0.367 4.707 4.340 0.000 0.000 0.287 127 L C 0.426 177.357 176.870 0.102 0.000 1.072 127 L CA -0.049 54.820 54.840 0.050 0.000 0.819 127 L CB 0.564 42.617 42.059 -0.011 0.000 1.176 127 L HN 0.400 nan 8.230 nan 0.000 0.435 128 K N 0.000 120.482 120.400 0.137 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.374 56.287 0.145 0.000 0.838 128 K CB 0.000 32.547 32.500 0.079 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543