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 2c5j_1_B DATA FIRST_RESID 6 DATA SEQUENCE DPFQQVVKDT KEQLNRINNY ITRHNTAGDD DQEEEIQDIL KDVEETIVDL DATA SEQUENCE DRSIIVMKRD ENEDVSGREA QVKNIKQQLD ALKLRFDRR 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.363 176.300 0.106 0.000 2.045 6 D CA 0.000 54.064 54.000 0.106 0.000 0.868 6 D CB 0.000 40.901 40.800 0.168 0.000 0.688 7 P HA -0.073 nan 4.420 nan 0.000 0.218 7 P C 1.719 179.072 177.300 0.089 0.000 1.148 7 P CA 0.791 63.934 63.100 0.072 0.000 0.822 7 P CB 0.014 31.749 31.700 0.058 0.000 0.784 8 F N 1.574 121.524 119.950 -0.001 0.000 2.087 8 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 8 F C 2.303 178.102 175.800 -0.001 0.000 1.100 8 F CA 1.837 59.836 58.000 -0.001 0.000 1.226 8 F CB -0.492 38.508 39.000 -0.001 0.000 0.983 8 F HN -0.173 nan 8.300 nan 0.000 0.479 9 Q N -0.057 119.901 119.800 0.264 0.000 2.167 9 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 9 Q C 2.135 178.142 176.000 0.012 0.000 0.970 9 Q CA 1.446 57.341 55.803 0.154 0.000 0.855 9 Q CB -0.591 28.250 28.738 0.171 0.000 0.911 9 Q HN 0.510 nan 8.270 nan 0.000 0.438 10 Q N 0.318 120.122 119.800 0.007 0.000 2.046 10 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 10 Q C 2.064 178.024 176.000 -0.065 0.000 0.975 10 Q CA 1.245 57.037 55.803 -0.019 0.000 0.836 10 Q CB -0.223 28.513 28.738 -0.004 0.000 0.896 10 Q HN 0.165 nan 8.270 nan 0.000 0.428 11 V N -0.461 119.388 119.914 -0.109 0.000 2.343 11 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 11 V C 2.274 178.251 176.094 -0.196 0.000 1.051 11 V CA 1.576 63.784 62.300 -0.153 0.000 1.036 11 V CB -0.634 31.077 31.823 -0.187 0.000 0.654 11 V HN 0.225 nan 8.190 nan 0.000 0.451 12 V N -0.164 119.580 119.914 -0.283 0.000 2.233 12 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 12 V C 2.431 178.457 176.094 -0.114 0.000 1.050 12 V CA 2.549 64.708 62.300 -0.235 0.000 1.010 12 V CB -0.680 30.985 31.823 -0.264 0.000 0.637 12 V HN 0.546 nan 8.190 nan 0.000 0.444 13 K N 0.168 120.522 120.400 -0.076 0.000 2.049 13 K HA -0.295 4.025 4.320 -0.000 0.000 0.219 13 K C 1.797 178.372 176.600 -0.042 0.000 1.056 13 K CA 2.554 58.817 56.287 -0.041 0.000 0.946 13 K CB -0.455 32.031 32.500 -0.024 0.000 0.723 13 K HN 0.499 nan 8.250 nan 0.000 0.453 14 D N -0.869 119.501 120.400 -0.051 0.000 2.117 14 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 14 D C 1.865 178.137 176.300 -0.046 0.000 0.987 14 D CA 1.650 55.624 54.000 -0.043 0.000 0.829 14 D CB -0.470 40.303 40.800 -0.045 0.000 0.961 14 D HN 0.334 nan 8.370 nan 0.000 0.460 15 T N 0.806 115.322 114.554 -0.064 0.000 2.821 15 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 15 T C 1.854 176.528 174.700 -0.045 0.000 1.046 15 T CA 0.849 62.913 62.100 -0.060 0.000 1.139 15 T CB 0.041 68.860 68.868 -0.081 0.000 0.871 15 T HN 0.158 nan 8.240 nan 0.000 0.454 16 K N 1.004 121.378 120.400 -0.043 0.000 2.057 16 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 16 K C 2.409 178.999 176.600 -0.017 0.000 1.049 16 K CA 1.219 57.490 56.287 -0.026 0.000 0.931 16 K CB -0.119 32.367 32.500 -0.023 0.000 0.714 16 K HN 0.468 nan 8.250 nan 0.000 0.440 17 E N 0.949 121.139 120.200 -0.018 0.000 2.058 17 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 17 E C 2.190 178.785 176.600 -0.008 0.000 0.997 17 E CA 1.354 57.748 56.400 -0.010 0.000 0.801 17 E CB -0.004 29.689 29.700 -0.011 0.000 0.746 17 E HN 0.329 nan 8.360 nan 0.000 0.450 18 Q N 0.366 120.156 119.800 -0.017 0.000 2.096 18 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 18 Q C 2.394 178.386 176.000 -0.014 0.000 0.982 18 Q CA 1.174 56.965 55.803 -0.019 0.000 0.850 18 Q CB -0.196 28.524 28.738 -0.030 0.000 0.901 18 Q HN 0.288 nan 8.270 nan 0.000 0.422 19 L N 0.794 122.009 121.223 -0.013 0.000 2.042 19 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 19 L C 2.309 179.184 176.870 0.008 0.000 1.076 19 L CA 0.992 55.829 54.840 -0.006 0.000 0.749 19 L CB -0.513 41.542 42.059 -0.008 0.000 0.893 19 L HN 0.281 nan 8.230 nan 0.000 0.432 20 N N 0.386 119.092 118.700 0.009 0.000 2.120 20 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 20 N C 1.966 177.497 175.510 0.035 0.000 1.024 20 N CA 1.420 54.482 53.050 0.020 0.000 0.852 20 N CB 0.007 38.503 38.487 0.014 0.000 1.003 20 N HN 0.178 nan 8.380 nan 0.000 0.424 21 R N -0.101 120.418 120.500 0.032 0.000 2.081 21 R HA 0.024 4.364 4.340 -0.000 0.000 0.235 21 R C 2.273 178.625 176.300 0.086 0.000 1.131 21 R CA 1.188 57.319 56.100 0.052 0.000 0.960 21 R CB -0.265 30.055 30.300 0.034 0.000 0.856 21 R HN 0.324 nan 8.270 nan 0.000 0.436 22 I N 0.969 121.569 120.570 0.050 0.000 2.226 22 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 22 I C 2.031 178.226 176.117 0.131 0.000 1.100 22 I CA 0.972 62.310 61.300 0.064 0.000 1.374 22 I CB -0.442 37.556 38.000 -0.002 0.000 1.057 22 I HN 0.170 nan 8.210 nan 0.000 0.413 23 N N 1.303 120.055 118.700 0.086 0.000 2.061 23 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 23 N C 1.616 177.185 175.510 0.099 0.000 1.030 23 N CA 1.518 54.617 53.050 0.082 0.000 0.856 23 N CB -0.489 38.027 38.487 0.049 0.000 1.023 23 N HN 0.373 nan 8.380 nan 0.000 0.424 24 N N 0.262 119.021 118.700 0.098 0.000 2.166 24 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 24 N C 1.710 177.292 175.510 0.120 0.000 1.019 24 N CA 0.563 53.663 53.050 0.084 0.000 0.856 24 N CB -0.632 37.899 38.487 0.073 0.000 0.993 24 N HN 0.436 nan 8.380 nan 0.000 0.426 25 Y N 1.540 121.882 120.300 0.070 0.000 2.145 25 Y HA -0.113 4.437 4.550 -0.000 0.000 0.286 25 Y C 2.171 178.184 175.900 0.189 0.000 1.145 25 Y CA 1.405 59.591 58.100 0.142 0.000 1.148 25 Y CB -0.297 38.211 38.460 0.080 0.000 0.981 25 Y HN -0.057 nan 8.280 nan 0.000 0.507 26 I N -0.469 120.276 120.570 0.290 0.000 2.264 26 I HA -0.343 3.826 4.170 -0.000 0.000 0.248 26 I C 2.231 178.375 176.117 0.044 0.000 1.111 26 I CA 1.814 63.216 61.300 0.170 0.000 1.382 26 I CB -0.676 37.415 38.000 0.152 0.000 1.060 26 I HN 0.234 nan 8.210 nan 0.000 0.418 27 T N 0.403 114.970 114.554 0.022 0.000 2.746 27 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 27 T C 1.946 176.586 174.700 -0.100 0.000 1.039 27 T CA 1.237 63.322 62.100 -0.025 0.000 1.142 27 T CB -0.239 68.622 68.868 -0.013 0.000 0.866 27 T HN 0.320 nan 8.240 nan 0.000 0.444 28 R N 0.374 120.770 120.500 -0.174 0.000 2.280 28 R HA 0.017 4.357 4.340 -0.000 0.000 0.207 28 R C 0.186 176.073 176.300 -0.689 0.000 1.043 28 R CA 0.739 56.602 56.100 -0.395 0.000 1.006 28 R CB 0.050 30.075 30.300 -0.459 0.000 0.885 28 R HN 0.527 nan 8.270 nan 0.000 0.467 29 H N 0.325 119.241 119.070 -0.255 0.000 2.607 29 H HA 0.058 4.614 4.556 -0.000 0.000 0.248 29 H C 0.268 175.530 175.328 -0.110 0.000 1.355 29 H CA -0.391 55.520 56.048 -0.229 0.000 1.524 29 H CB 0.598 30.116 29.762 -0.408 0.000 1.563 29 H HN 0.221 nan 8.280 nan 0.000 0.509 30 N N 1.293 119.987 118.700 -0.010 0.000 2.453 30 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 30 N C 0.489 176.018 175.510 0.032 0.000 1.041 30 N CA 0.566 53.623 53.050 0.012 0.000 0.900 30 N CB 0.471 38.953 38.487 -0.008 0.000 0.961 30 N HN 0.468 nan 8.380 nan 0.000 0.443 31 T N -3.551 111.030 114.554 0.045 0.000 2.907 31 T HA 0.740 5.090 4.350 -0.000 0.000 0.290 31 T C -0.269 174.479 174.700 0.080 0.000 1.066 31 T CA -0.663 61.467 62.100 0.051 0.000 1.012 31 T CB 1.752 70.640 68.868 0.033 0.000 1.184 31 T HN 0.279 nan 8.240 nan 0.000 0.522 32 A N 0.692 123.550 122.820 0.063 0.000 2.540 32 A HA 0.566 4.886 4.320 -0.000 0.000 0.239 32 A C 1.099 178.716 177.584 0.054 0.000 1.061 32 A CA 0.133 52.206 52.037 0.059 0.000 0.758 32 A CB -0.801 18.224 19.000 0.042 0.000 0.991 32 A HN 1.265 nan 8.150 nan 0.000 0.502 33 G N 1.252 110.032 108.800 -0.033 0.000 2.486 33 G HA2 0.383 4.343 3.960 -0.000 0.000 0.272 33 G HA3 0.383 4.343 3.960 -0.000 0.000 0.272 33 G C -0.250 174.655 174.900 0.009 0.000 1.426 33 G CA -0.393 44.656 45.100 -0.085 0.000 1.058 33 G HN 0.743 nan 8.290 nan 0.000 0.531 34 D N -0.651 119.762 120.400 0.021 0.000 2.360 34 D HA 0.111 4.751 4.640 -0.000 0.000 0.242 34 D C 1.049 177.357 176.300 0.013 0.000 1.184 34 D CA -0.328 53.686 54.000 0.024 0.000 0.930 34 D CB 0.750 41.567 40.800 0.029 0.000 1.161 34 D HN 0.207 nan 8.370 nan 0.000 0.447 35 D N 0.302 120.706 120.400 0.008 0.000 2.106 35 D HA -0.180 4.460 4.640 -0.000 0.000 0.191 35 D C 1.547 177.840 176.300 -0.013 0.000 0.997 35 D CA 1.267 55.266 54.000 -0.002 0.000 0.834 35 D CB -0.162 40.637 40.800 -0.001 0.000 0.956 35 D HN 0.536 nan 8.370 nan 0.000 0.448 36 D N 0.643 121.038 120.400 -0.009 0.000 2.123 36 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 36 D C 1.826 178.106 176.300 -0.033 0.000 0.992 36 D CA 1.215 55.204 54.000 -0.017 0.000 0.833 36 D CB -0.764 40.031 40.800 -0.007 0.000 0.954 36 D HN 0.304 nan 8.370 nan 0.000 0.455 37 Q N -0.042 119.747 119.800 -0.018 0.000 2.050 37 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 37 Q C 2.217 178.128 176.000 -0.147 0.000 0.980 37 Q CA 1.253 57.036 55.803 -0.034 0.000 0.840 37 Q CB 0.041 28.825 28.738 0.077 0.000 0.898 37 Q HN 0.331 nan 8.270 nan 0.000 0.424 38 E N 0.533 120.684 120.200 -0.083 0.000 2.110 38 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 38 E C 1.666 178.189 176.600 -0.129 0.000 0.988 38 E CA 0.884 57.218 56.400 -0.109 0.000 0.804 38 E CB 0.009 29.694 29.700 -0.025 0.000 0.745 38 E HN 0.412 nan 8.360 nan 0.000 0.458 39 E N 0.650 120.794 120.200 -0.092 0.000 2.076 39 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 39 E C 2.027 178.570 176.600 -0.095 0.000 0.979 39 E CA 0.528 56.882 56.400 -0.077 0.000 0.807 39 E CB 0.118 29.789 29.700 -0.049 0.000 0.761 39 E HN 0.224 nan 8.360 nan 0.000 0.454 40 E N 0.443 120.578 120.200 -0.109 0.000 2.097 40 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 40 E C 2.034 178.538 176.600 -0.159 0.000 1.000 40 E CA 1.190 57.520 56.400 -0.117 0.000 0.804 40 E CB 0.022 29.654 29.700 -0.113 0.000 0.740 40 E HN 0.217 nan 8.360 nan 0.000 0.454 41 I N 1.233 121.654 120.570 -0.249 0.000 2.179 41 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 41 I C 2.441 178.458 176.117 -0.167 0.000 1.088 41 I CA 1.310 62.438 61.300 -0.286 0.000 1.357 41 I CB -1.221 36.481 38.000 -0.497 0.000 1.051 41 I HN 0.311 nan 8.210 nan 0.000 0.409 42 Q N 0.427 120.147 119.800 -0.132 0.000 2.124 42 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 42 Q C 1.808 177.766 176.000 -0.069 0.000 0.977 42 Q CA 1.361 57.114 55.803 -0.084 0.000 0.850 42 Q CB -0.356 28.343 28.738 -0.066 0.000 0.901 42 Q HN 0.528 nan 8.270 nan 0.000 0.429 43 D N 0.294 120.651 120.400 -0.073 0.000 2.117 43 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 43 D C 1.949 178.214 176.300 -0.058 0.000 0.982 43 D CA 0.553 54.518 54.000 -0.058 0.000 0.828 43 D CB -0.042 40.724 40.800 -0.056 0.000 0.967 43 D HN 0.158 nan 8.370 nan 0.000 0.464 44 I N 0.916 121.442 120.570 -0.073 0.000 2.208 44 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 44 I C 2.589 178.673 176.117 -0.056 0.000 1.097 44 I CA 0.739 62.000 61.300 -0.066 0.000 1.363 44 I CB -1.271 36.681 38.000 -0.080 0.000 1.051 44 I HN 0.063 nan 8.210 nan 0.000 0.413 45 L N 0.320 121.507 121.223 -0.059 0.000 2.042 45 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 45 L C 2.629 179.477 176.870 -0.037 0.000 1.076 45 L CA 1.420 56.233 54.840 -0.045 0.000 0.749 45 L CB -0.580 41.453 42.059 -0.043 0.000 0.893 45 L HN 0.180 nan 8.230 nan 0.000 0.432 46 K N 0.533 120.911 120.400 -0.037 0.000 2.009 46 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 46 K C 1.737 178.319 176.600 -0.030 0.000 1.049 46 K CA 1.974 58.242 56.287 -0.031 0.000 0.929 46 K CB -0.497 31.984 32.500 -0.031 0.000 0.714 46 K HN 0.146 nan 8.250 nan 0.000 0.440 47 D N -0.458 119.922 120.400 -0.034 0.000 2.127 47 D HA -0.179 4.461 4.640 -0.000 0.000 0.190 47 D C 1.804 178.084 176.300 -0.034 0.000 1.000 47 D CA 1.975 55.955 54.000 -0.033 0.000 0.839 47 D CB -0.308 40.470 40.800 -0.037 0.000 0.955 47 D HN 0.050 nan 8.370 nan 0.000 0.446 48 V N 0.238 120.130 119.914 -0.037 0.000 2.324 48 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 48 V C 2.489 178.564 176.094 -0.032 0.000 1.060 48 V CA 2.274 64.552 62.300 -0.037 0.000 1.042 48 V CB -0.586 31.216 31.823 -0.035 0.000 0.650 48 V HN 0.304 nan 8.190 nan 0.000 0.450 49 E N -0.640 119.543 120.200 -0.027 0.000 2.072 49 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 49 E C 2.364 178.953 176.600 -0.019 0.000 0.985 49 E CA 1.006 57.393 56.400 -0.021 0.000 0.801 49 E CB 0.003 29.692 29.700 -0.018 0.000 0.750 49 E HN 0.582 nan 8.360 nan 0.000 0.452 50 E N -0.106 120.082 120.200 -0.020 0.000 2.106 50 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 50 E C 2.180 178.767 176.600 -0.020 0.000 0.984 50 E CA 1.246 57.635 56.400 -0.018 0.000 0.806 50 E CB -0.384 29.305 29.700 -0.018 0.000 0.750 50 E HN 0.252 nan 8.360 nan 0.000 0.458 51 T N 2.361 116.897 114.554 -0.030 0.000 2.720 51 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 51 T C 1.972 176.647 174.700 -0.041 0.000 1.037 51 T CA 0.849 62.925 62.100 -0.041 0.000 1.144 51 T CB -0.100 68.734 68.868 -0.055 0.000 0.864 51 T HN 0.047 nan 8.240 nan 0.000 0.444 52 I N 1.267 121.817 120.570 -0.033 0.000 2.118 52 I HA -0.152 4.018 4.170 -0.000 0.000 0.241 52 I C 2.618 178.733 176.117 -0.003 0.000 1.070 52 I CA 1.149 62.437 61.300 -0.020 0.000 1.327 52 I CB -1.636 36.356 38.000 -0.013 0.000 1.034 52 I HN 0.131 nan 8.210 nan 0.000 0.405 53 V N 1.393 121.306 119.914 -0.002 0.000 2.282 53 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 53 V C 2.213 178.315 176.094 0.013 0.000 1.057 53 V CA 2.185 64.489 62.300 0.006 0.000 1.032 53 V CB -0.795 31.029 31.823 0.002 0.000 0.645 53 V HN 0.356 nan 8.190 nan 0.000 0.447 54 D N -0.217 120.187 120.400 0.007 0.000 2.144 54 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 54 D C 2.147 178.468 176.300 0.035 0.000 0.978 54 D CA 0.994 55.003 54.000 0.014 0.000 0.833 54 D CB -0.219 40.581 40.800 0.001 0.000 0.961 54 D HN 0.349 nan 8.370 nan 0.000 0.470 55 L N 0.738 121.974 121.223 0.023 0.000 2.056 55 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 55 L C 2.002 178.964 176.870 0.152 0.000 1.078 55 L CA 1.018 55.898 54.840 0.066 0.000 0.749 55 L CB -0.220 41.807 42.059 -0.052 0.000 0.901 55 L HN -0.102 nan 8.230 nan 0.000 0.433 56 D N -0.021 120.434 120.400 0.092 0.000 2.104 56 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 56 D C 2.342 178.682 176.300 0.068 0.000 0.994 56 D CA 1.181 55.229 54.000 0.081 0.000 0.830 56 D CB -0.093 40.735 40.800 0.047 0.000 0.959 56 D HN 0.161 nan 8.370 nan 0.000 0.452 57 R N 0.333 120.866 120.500 0.055 0.000 2.105 57 R HA -0.108 4.232 4.340 -0.000 0.000 0.239 57 R C 2.426 178.756 176.300 0.050 0.000 1.135 57 R CA 1.536 57.662 56.100 0.042 0.000 0.967 57 R CB -0.231 30.088 30.300 0.032 0.000 0.861 57 R HN 0.225 nan 8.270 nan 0.000 0.442 58 S N 0.397 116.145 115.700 0.080 0.000 2.402 58 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 58 S C 1.974 176.610 174.600 0.060 0.000 1.021 58 S CA 0.771 59.024 58.200 0.089 0.000 0.974 58 S CB -0.287 63.006 63.200 0.155 0.000 0.800 58 S HN 0.235 nan 8.310 nan 0.000 0.484 59 I N 1.344 121.952 120.570 0.063 0.000 2.315 59 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 59 I C 2.090 178.201 176.117 -0.009 0.000 1.117 59 I CA 0.788 62.086 61.300 -0.004 0.000 1.404 59 I CB -0.409 37.595 38.000 0.007 0.000 1.071 59 I HN 0.274 nan 8.210 nan 0.000 0.419 60 I N 0.421 120.997 120.570 0.010 0.000 2.163 60 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 60 I C 2.664 178.781 176.117 -0.000 0.000 1.085 60 I CA 1.511 62.813 61.300 0.004 0.000 1.347 60 I CB -1.347 36.659 38.000 0.011 0.000 1.044 60 I HN 0.059 nan 8.210 nan 0.000 0.408 61 V N 0.721 120.638 119.914 0.005 0.000 2.343 61 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 61 V C 2.642 178.732 176.094 -0.008 0.000 1.051 61 V CA 2.098 64.400 62.300 0.003 0.000 1.036 61 V CB -0.616 31.214 31.823 0.012 0.000 0.654 61 V HN 0.448 nan 8.190 nan 0.000 0.451 62 M N -0.151 119.438 119.600 -0.018 0.000 2.080 62 M HA -0.241 4.239 4.480 -0.000 0.000 0.260 62 M C 2.297 178.574 176.300 -0.037 0.000 1.068 62 M CA 2.006 57.283 55.300 -0.037 0.000 1.109 62 M CB -0.272 32.284 32.600 -0.075 0.000 1.342 62 M HN 0.193 nan 8.290 nan 0.000 0.405 63 K N -0.185 120.194 120.400 -0.035 0.000 2.032 63 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 63 K C 2.242 178.830 176.600 -0.020 0.000 1.048 63 K CA 1.851 58.120 56.287 -0.029 0.000 0.927 63 K CB -0.480 32.006 32.500 -0.024 0.000 0.712 63 K HN 0.434 nan 8.250 nan 0.000 0.441 64 R N 1.320 121.812 120.500 -0.014 0.000 2.094 64 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 64 R C 1.583 177.877 176.300 -0.011 0.000 1.137 64 R CA 2.234 58.328 56.100 -0.010 0.000 0.943 64 R CB -0.217 30.080 30.300 -0.006 0.000 0.850 64 R HN 0.134 nan 8.270 nan 0.000 0.433 65 D N 0.199 120.591 120.400 -0.012 0.000 2.123 65 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 65 D C 1.793 178.085 176.300 -0.014 0.000 0.992 65 D CA 1.392 55.385 54.000 -0.011 0.000 0.833 65 D CB -0.132 40.661 40.800 -0.011 0.000 0.954 65 D HN 0.456 nan 8.370 nan 0.000 0.455 66 E N 0.025 120.214 120.200 -0.019 0.000 2.152 66 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 66 E C 1.685 178.275 176.600 -0.016 0.000 0.983 66 E CA 0.330 56.718 56.400 -0.020 0.000 0.818 66 E CB 0.029 29.712 29.700 -0.028 0.000 0.758 66 E HN 0.174 nan 8.360 nan 0.000 0.467 67 N N 1.322 120.013 118.700 -0.015 0.000 2.166 67 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 67 N C 1.479 176.983 175.510 -0.009 0.000 1.019 67 N CA 1.018 54.060 53.050 -0.012 0.000 0.856 67 N CB -0.084 38.397 38.487 -0.011 0.000 0.993 67 N HN 0.283 nan 8.380 nan 0.000 0.426 68 E N 0.255 120.450 120.200 -0.009 0.000 2.051 68 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 68 E C 1.082 177.677 176.600 -0.007 0.000 0.991 68 E CA 1.084 57.480 56.400 -0.007 0.000 0.799 68 E CB -0.128 29.569 29.700 -0.006 0.000 0.748 68 E HN 0.341 nan 8.360 nan 0.000 0.449 69 D N 0.440 120.835 120.400 -0.009 0.000 2.104 69 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 69 D C 2.032 178.327 176.300 -0.009 0.000 0.994 69 D CA 0.956 54.951 54.000 -0.009 0.000 0.830 69 D CB -0.198 40.596 40.800 -0.011 0.000 0.959 69 D HN -0.031 nan 8.370 nan 0.000 0.452 70 V N 0.359 120.267 119.914 -0.010 0.000 2.261 70 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 70 V C 2.437 178.526 176.094 -0.007 0.000 1.047 70 V CA 1.876 64.171 62.300 -0.009 0.000 1.015 70 V CB -0.733 31.084 31.823 -0.010 0.000 0.642 70 V HN 0.165 nan 8.190 nan 0.000 0.446 71 S N 0.580 116.276 115.700 -0.007 0.000 2.380 71 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 71 S C 2.070 176.667 174.600 -0.005 0.000 1.043 71 S CA 1.627 59.824 58.200 -0.005 0.000 1.038 71 S CB -0.924 62.273 63.200 -0.005 0.000 0.872 71 S HN 0.726 nan 8.310 nan 0.000 0.456 72 G N 1.730 110.527 108.800 -0.005 0.000 2.459 72 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 72 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 72 G C 1.450 176.347 174.900 -0.005 0.000 1.183 72 G CA 0.646 45.744 45.100 -0.005 0.000 0.776 72 G HN 0.418 nan 8.290 nan 0.000 0.552 73 R N 0.456 120.952 120.500 -0.006 0.000 2.083 73 R HA -0.079 4.261 4.340 -0.000 0.000 0.237 73 R C 2.567 178.864 176.300 -0.005 0.000 1.137 73 R CA 1.571 57.668 56.100 -0.006 0.000 0.951 73 R CB -0.386 29.910 30.300 -0.007 0.000 0.851 73 R HN 0.492 nan 8.270 nan 0.000 0.434 74 E N 0.458 120.655 120.200 -0.005 0.000 2.077 74 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 74 E C 2.060 178.658 176.600 -0.004 0.000 0.989 74 E CA 1.163 57.560 56.400 -0.005 0.000 0.800 74 E CB -0.128 29.569 29.700 -0.004 0.000 0.746 74 E HN 0.378 nan 8.360 nan 0.000 0.452 75 A N 1.166 123.984 122.820 -0.004 0.000 1.933 75 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 75 A C 2.048 179.631 177.584 -0.003 0.000 1.175 75 A CA 1.334 53.369 52.037 -0.003 0.000 0.628 75 A CB -0.369 18.629 19.000 -0.003 0.000 0.814 75 A HN 0.181 nan 8.150 nan 0.000 0.444 76 Q N -0.648 119.150 119.800 -0.003 0.000 2.119 76 Q HA -0.097 4.243 4.340 -0.000 0.000 0.201 76 Q C 2.126 178.123 176.000 -0.004 0.000 0.972 76 Q CA 1.561 57.362 55.803 -0.004 0.000 0.847 76 Q CB -0.217 28.518 28.738 -0.004 0.000 0.903 76 Q HN 0.521 nan 8.270 nan 0.000 0.433 77 V N 1.258 121.170 119.914 -0.004 0.000 2.379 77 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 77 V C 2.272 178.364 176.094 -0.004 0.000 1.044 77 V CA 1.647 63.945 62.300 -0.004 0.000 1.036 77 V CB -0.478 31.342 31.823 -0.005 0.000 0.664 77 V HN 0.319 nan 8.190 nan 0.000 0.453 78 K N 0.639 121.037 120.400 -0.003 0.000 2.097 78 K HA -0.245 4.075 4.320 -0.000 0.000 0.206 78 K C 2.070 178.669 176.600 -0.001 0.000 1.049 78 K CA 1.782 58.068 56.287 -0.002 0.000 0.933 78 K CB -0.332 32.167 32.500 -0.002 0.000 0.717 78 K HN 0.534 nan 8.250 nan 0.000 0.442 79 N N 1.037 119.736 118.700 -0.002 0.000 2.120 79 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 79 N C 1.943 177.452 175.510 -0.002 0.000 1.024 79 N CA 1.336 54.385 53.050 -0.001 0.000 0.852 79 N CB -0.066 38.420 38.487 -0.002 0.000 1.003 79 N HN 0.239 nan 8.380 nan 0.000 0.424 80 I N 1.109 121.677 120.570 -0.003 0.000 2.226 80 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 80 I C 2.638 178.753 176.117 -0.004 0.000 1.100 80 I CA 0.923 62.220 61.300 -0.004 0.000 1.374 80 I CB -0.238 37.758 38.000 -0.006 0.000 1.057 80 I HN 0.172 nan 8.210 nan 0.000 0.413 81 K N 0.766 121.164 120.400 -0.003 0.000 2.057 81 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 81 K C 2.177 178.777 176.600 0.000 0.000 1.049 81 K CA 1.549 57.834 56.287 -0.002 0.000 0.931 81 K CB 0.005 32.504 32.500 -0.002 0.000 0.714 81 K HN 0.331 nan 8.250 nan 0.000 0.440 82 Q N 0.062 119.863 119.800 0.001 0.000 2.084 82 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 82 Q C 2.172 178.174 176.000 0.004 0.000 0.978 82 Q CA 1.652 57.457 55.803 0.003 0.000 0.844 82 Q CB 0.001 28.741 28.738 0.003 0.000 0.898 82 Q HN 0.391 nan 8.270 nan 0.000 0.426 83 Q N 0.414 120.215 119.800 0.002 0.000 2.084 83 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 83 Q C 2.073 178.074 176.000 0.002 0.000 0.978 83 Q CA 1.044 56.848 55.803 0.002 0.000 0.844 83 Q CB -0.026 28.711 28.738 -0.000 0.000 0.898 83 Q HN 0.345 nan 8.270 nan 0.000 0.426 84 L N 1.165 122.388 121.223 -0.001 0.000 2.027 84 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 84 L C 1.515 178.388 176.870 0.006 0.000 1.074 84 L CA 2.064 56.901 54.840 -0.004 0.000 0.745 84 L CB -0.531 41.522 42.059 -0.009 0.000 0.898 84 L HN 0.154 nan 8.230 nan 0.000 0.433 85 D N -0.003 120.403 120.400 0.009 0.000 2.178 85 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 85 D C 2.132 178.446 176.300 0.024 0.000 0.980 85 D CA 1.403 55.413 54.000 0.017 0.000 0.842 85 D CB -0.065 40.743 40.800 0.013 0.000 0.948 85 D HN 0.552 nan 8.370 nan 0.000 0.472 86 A N 0.507 123.340 122.820 0.021 0.000 1.898 86 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 86 A C 2.110 179.717 177.584 0.038 0.000 1.183 86 A CA 0.521 52.573 52.037 0.025 0.000 0.622 86 A CB -0.616 18.395 19.000 0.018 0.000 0.824 86 A HN 0.197 nan 8.150 nan 0.000 0.444 87 L N 0.049 121.293 121.223 0.035 0.000 2.042 87 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 87 L C 2.229 179.152 176.870 0.089 0.000 1.076 87 L CA 2.309 57.178 54.840 0.048 0.000 0.749 87 L CB -0.520 41.550 42.059 0.018 0.000 0.893 87 L HN 0.356 nan 8.230 nan 0.000 0.432 88 K N -1.244 119.201 120.400 0.074 0.000 2.032 88 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 88 K C 2.023 178.717 176.600 0.156 0.000 1.048 88 K CA 1.711 58.072 56.287 0.123 0.000 0.927 88 K CB -0.416 32.130 32.500 0.077 0.000 0.712 88 K HN 0.230 nan 8.250 nan 0.000 0.441 89 L N 1.384 122.661 121.223 0.091 0.000 2.017 89 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 89 L C 2.254 179.162 176.870 0.063 0.000 1.073 89 L CA 1.629 56.508 54.840 0.065 0.000 0.745 89 L CB -0.378 41.704 42.059 0.039 0.000 0.894 89 L HN 0.063 nan 8.230 nan 0.000 0.432 90 R N -1.500 119.045 120.500 0.075 0.000 2.094 90 R HA -0.266 4.074 4.340 -0.000 0.000 0.239 90 R C 2.369 178.730 176.300 0.101 0.000 1.137 90 R CA 2.188 58.331 56.100 0.072 0.000 0.943 90 R CB -0.683 29.661 30.300 0.074 0.000 0.850 90 R HN 0.429 nan 8.270 nan 0.000 0.433 91 F N 2.157 122.106 119.950 -0.001 0.000 2.120 91 F HA -0.273 4.254 4.527 0.000 0.000 0.300 91 F C 1.670 177.470 175.800 -0.001 0.000 1.095 91 F CA 1.971 59.971 58.000 -0.001 0.000 1.249 91 F CB -0.326 38.674 39.000 -0.001 0.000 0.995 91 F HN 0.073 nan 8.300 nan 0.000 0.480 92 D N 0.153 120.513 120.400 -0.067 0.000 2.182 92 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 92 D C 1.944 178.147 176.300 -0.163 0.000 0.986 92 D CA 1.301 55.207 54.000 -0.156 0.000 0.847 92 D CB -0.332 40.453 40.800 -0.026 0.000 0.942 92 D HN 0.390 nan 8.370 nan 0.000 0.467 93 R N 0.243 120.686 120.500 -0.096 0.000 2.356 93 R HA 0.186 4.526 4.340 -0.000 0.000 0.234 93 R C 0.884 177.133 176.300 -0.086 0.000 0.929 93 R CA -0.254 55.802 56.100 -0.073 0.000 1.084 93 R CB 0.508 30.790 30.300 -0.031 0.000 1.105 93 R HN 0.070 nan 8.270 nan 0.000 0.515 94 R N 0.000 120.413 120.500 -0.145 0.000 2.786 94 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 94 R CA 0.000 56.027 56.100 -0.122 0.000 0.921 94 R CB 0.000 30.177 30.300 -0.205 0.000 0.687 94 R HN 0.000 nan 8.270 nan 0.000 0.535