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 2fu4_1_B DATA FIRST_RESID 3 DATA SEQUENCE DNNTALKKAG LKVTLPRLKI LEVLQEPDNH HVSAEDLYKR LIDMGEEIGL DATA SEQUENCE ATVYRVLNQF DDAGIVTRHN FEGGKSVFEL T 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.279 176.300 -0.035 0.000 2.045 3 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 3 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 4 N N 2.244 120.923 118.700 -0.034 0.000 2.244 4 N HA -0.102 4.637 4.740 -0.001 0.000 0.183 4 N C 1.034 176.518 175.510 -0.043 0.000 1.016 4 N CA 0.727 53.748 53.050 -0.047 0.000 0.866 4 N CB -0.085 38.381 38.487 -0.036 0.000 0.980 4 N HN 0.435 nan 8.380 nan 0.000 0.430 5 N N 0.202 118.887 118.700 -0.025 0.000 2.069 5 N HA -0.095 4.644 4.740 -0.001 0.000 0.191 5 N C 1.665 177.159 175.510 -0.026 0.000 1.031 5 N CA 1.428 54.467 53.050 -0.018 0.000 0.852 5 N CB -0.874 37.608 38.487 -0.010 0.000 1.018 5 N HN 0.208 nan 8.380 nan 0.000 0.423 6 T N 0.599 115.136 114.554 -0.029 0.000 2.708 6 T HA -0.065 4.284 4.350 -0.001 0.000 0.266 6 T C 1.981 176.654 174.700 -0.045 0.000 1.037 6 T CA 1.399 63.481 62.100 -0.031 0.000 1.146 6 T CB -0.561 68.291 68.868 -0.027 0.000 0.865 6 T HN 0.354 nan 8.240 nan 0.000 0.435 7 A N 1.401 124.183 122.820 -0.063 0.000 1.892 7 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 7 A C 2.337 179.859 177.584 -0.103 0.000 1.188 7 A CA 1.474 53.456 52.037 -0.093 0.000 0.631 7 A CB -0.987 17.936 19.000 -0.127 0.000 0.822 7 A HN 0.478 nan 8.150 nan 0.000 0.447 8 L N -1.023 120.144 121.223 -0.093 0.000 2.017 8 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 8 L C 2.687 179.538 176.870 -0.032 0.000 1.073 8 L CA 1.858 56.656 54.840 -0.069 0.000 0.745 8 L CB -0.503 41.541 42.059 -0.026 0.000 0.894 8 L HN 0.382 nan 8.230 nan 0.000 0.432 9 K N 0.161 120.547 120.400 -0.025 0.000 2.026 9 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 9 K C 2.124 178.714 176.600 -0.017 0.000 1.048 9 K CA 1.337 57.616 56.287 -0.014 0.000 0.929 9 K CB -0.091 32.401 32.500 -0.012 0.000 0.713 9 K HN 0.232 nan 8.250 nan 0.000 0.439 10 K N 0.184 120.568 120.400 -0.026 0.000 2.211 10 K HA -0.059 4.261 4.320 -0.001 0.000 0.203 10 K C 1.916 178.499 176.600 -0.027 0.000 1.050 10 K CA 0.979 57.251 56.287 -0.025 0.000 0.945 10 K CB 0.038 32.520 32.500 -0.030 0.000 0.732 10 K HN 0.123 nan 8.250 nan 0.000 0.451 11 A N 0.403 123.201 122.820 -0.037 0.000 2.169 11 A HA 0.144 4.464 4.320 -0.001 0.000 0.212 11 A C 1.373 178.952 177.584 -0.008 0.000 1.153 11 A CA 0.971 52.988 52.037 -0.034 0.000 0.756 11 A CB -0.169 18.791 19.000 -0.067 0.000 0.813 11 A HN 0.397 nan 8.150 nan 0.000 0.471 12 G N -1.494 107.304 108.800 -0.004 0.000 2.132 12 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.234 12 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.234 12 G C -0.099 174.813 174.900 0.020 0.000 0.989 12 G CA 0.241 45.346 45.100 0.008 0.000 0.676 12 G HN 0.438 nan 8.290 nan 0.000 0.522 13 L N 0.311 121.550 121.223 0.026 0.000 2.317 13 L HA 0.500 4.840 4.340 -0.001 0.000 0.281 13 L C 0.915 177.808 176.870 0.039 0.000 1.024 13 L CA -1.071 53.799 54.840 0.049 0.000 0.810 13 L CB 1.677 43.795 42.059 0.098 0.000 1.240 13 L HN 0.170 nan 8.230 nan 0.000 0.427 14 K N 2.075 122.497 120.400 0.037 0.000 2.484 14 K HA 0.124 4.444 4.320 -0.001 0.000 0.280 14 K C -0.674 175.949 176.600 0.039 0.000 1.013 14 K CA -0.431 55.874 56.287 0.029 0.000 1.029 14 K CB 0.781 33.294 32.500 0.023 0.000 0.902 14 K HN 0.357 nan 8.250 nan 0.000 0.481 15 V N 5.306 125.238 119.914 0.029 0.000 2.446 15 V HA 0.047 4.166 4.120 -0.001 0.000 0.276 15 V C 0.492 176.604 176.094 0.030 0.000 1.030 15 V CA 0.077 62.397 62.300 0.032 0.000 1.033 15 V CB 0.264 32.099 31.823 0.019 0.000 0.993 15 V HN 1.000 nan 8.190 nan 0.000 0.477 16 T N 2.261 116.839 114.554 0.039 0.000 2.916 16 T HA 0.551 4.901 4.350 -0.001 0.000 0.292 16 T C 0.910 175.629 174.700 0.030 0.000 1.064 16 T CA -0.800 61.316 62.100 0.028 0.000 1.011 16 T CB 1.637 70.518 68.868 0.021 0.000 1.152 16 T HN 0.205 nan 8.240 nan 0.000 0.510 17 L N 0.840 122.075 121.223 0.020 0.000 2.012 17 L HA 0.010 4.350 4.340 -0.001 0.000 0.210 17 L C -0.626 176.257 176.870 0.021 0.000 1.073 17 L CA 1.654 56.506 54.840 0.019 0.000 0.748 17 L CB -1.251 40.816 42.059 0.013 0.000 0.891 17 L HN 0.567 nan 8.230 nan 0.000 0.431 18 P HA -0.147 nan 4.420 nan 0.000 0.217 18 P C 1.388 178.692 177.300 0.007 0.000 1.150 18 P CA 1.321 64.421 63.100 -0.000 0.000 0.832 18 P CB -0.062 31.625 31.700 -0.022 0.000 0.787 19 R N -0.707 119.814 120.500 0.036 0.000 2.081 19 R HA -0.062 4.278 4.340 -0.001 0.000 0.235 19 R C 2.339 178.763 176.300 0.206 0.000 1.131 19 R CA 1.180 57.369 56.100 0.149 0.000 0.960 19 R CB -1.066 29.365 30.300 0.218 0.000 0.856 19 R HN 0.235 nan 8.270 nan 0.000 0.436 20 L N 0.578 121.866 121.223 0.109 0.000 2.056 20 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 20 L C 2.324 179.233 176.870 0.064 0.000 1.078 20 L CA 1.110 55.995 54.840 0.075 0.000 0.749 20 L CB -0.304 41.780 42.059 0.041 0.000 0.901 20 L HN 0.029 nan 8.230 nan 0.000 0.433 21 K N 0.245 120.675 120.400 0.050 0.000 2.097 21 K HA -0.030 4.290 4.320 -0.001 0.000 0.205 21 K C 2.001 178.626 176.600 0.041 0.000 1.050 21 K CA 1.287 57.594 56.287 0.034 0.000 0.938 21 K CB -0.317 32.195 32.500 0.020 0.000 0.718 21 K HN 0.316 nan 8.250 nan 0.000 0.442 22 I N 0.682 121.286 120.570 0.058 0.000 2.286 22 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 22 I C 2.195 178.392 176.117 0.134 0.000 1.104 22 I CA 0.749 62.086 61.300 0.061 0.000 1.397 22 I CB -0.199 37.785 38.000 -0.026 0.000 1.072 22 I HN 0.012 nan 8.210 nan 0.000 0.417 23 L N 0.513 121.852 121.223 0.194 0.000 2.083 23 L HA -0.244 4.096 4.340 -0.001 0.000 0.209 23 L C 2.632 179.522 176.870 0.034 0.000 1.083 23 L CA 1.520 56.421 54.840 0.102 0.000 0.752 23 L CB -0.517 41.555 42.059 0.021 0.000 0.899 23 L HN 0.346 nan 8.230 nan 0.000 0.433 24 E N 0.009 120.229 120.200 0.033 0.000 2.077 24 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 24 E C 2.200 178.808 176.600 0.013 0.000 0.989 24 E CA 1.438 57.846 56.400 0.014 0.000 0.800 24 E CB 0.141 29.850 29.700 0.014 0.000 0.746 24 E HN 0.262 nan 8.360 nan 0.000 0.452 25 V N 1.365 121.291 119.914 0.020 0.000 2.295 25 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 25 V C 2.481 178.584 176.094 0.014 0.000 1.049 25 V CA 1.515 63.825 62.300 0.017 0.000 1.024 25 V CB -0.435 31.398 31.823 0.017 0.000 0.648 25 V HN 0.345 nan 8.190 nan 0.000 0.447 26 L N -0.512 120.720 121.223 0.014 0.000 2.261 26 L HA -0.225 4.114 4.340 -0.001 0.000 0.216 26 L C 2.422 179.257 176.870 -0.058 0.000 1.114 26 L CA 1.402 56.234 54.840 -0.013 0.000 0.777 26 L CB -0.435 41.624 42.059 0.000 0.000 0.910 26 L HN 0.410 nan 8.230 nan 0.000 0.440 27 Q N -0.501 119.279 119.800 -0.034 0.000 2.425 27 Q HA 0.026 4.365 4.340 -0.001 0.000 0.204 27 Q C -0.005 175.993 176.000 -0.004 0.000 0.933 27 Q CA 0.054 55.836 55.803 -0.034 0.000 0.939 27 Q CB 0.315 29.038 28.738 -0.026 0.000 1.044 27 Q HN 0.483 nan 8.270 nan 0.000 0.513 28 E N 1.062 121.266 120.200 0.008 0.000 2.316 28 E HA 0.000 4.350 4.350 -0.001 0.000 0.275 28 E C -1.872 174.759 176.600 0.051 0.000 1.029 28 E CA -1.773 54.642 56.400 0.025 0.000 0.871 28 E CB 0.872 30.586 29.700 0.023 0.000 1.022 28 E HN -0.025 nan 8.360 nan 0.000 0.418 29 P HA -0.210 nan 4.420 nan 0.000 0.216 29 P C 0.391 177.746 177.300 0.092 0.000 1.154 29 P CA 1.215 64.365 63.100 0.085 0.000 0.865 29 P CB 0.246 31.978 31.700 0.053 0.000 0.789 30 D N -1.534 118.906 120.400 0.065 0.000 2.264 30 D HA -0.067 4.573 4.640 -0.001 0.000 0.208 30 D C 0.707 177.059 176.300 0.087 0.000 0.966 30 D CA 0.997 55.036 54.000 0.065 0.000 0.864 30 D CB -0.777 40.048 40.800 0.041 0.000 0.933 30 D HN 0.321 nan 8.370 nan 0.000 0.499 31 N N -1.185 117.567 118.700 0.086 0.000 2.275 31 N HA 0.041 4.780 4.740 -0.001 0.000 0.236 31 N C 1.012 176.577 175.510 0.092 0.000 1.154 31 N CA -0.109 52.994 53.050 0.089 0.000 0.866 31 N CB 0.439 38.959 38.487 0.056 0.000 1.093 31 N HN 0.129 nan 8.380 nan 0.000 0.515 32 H N 0.539 119.610 119.070 0.000 0.000 2.321 32 H HA -0.098 4.456 4.556 -0.003 0.000 0.295 32 H C -0.261 174.942 175.328 -0.208 0.000 1.102 32 H CA 1.793 57.773 56.048 -0.113 0.000 1.266 32 H CB 0.172 29.841 29.762 -0.155 0.000 1.363 32 H HN 0.326 nan 8.280 nan 0.000 0.492 33 H N -1.226 117.996 119.070 0.252 0.000 2.505 33 H HA 0.527 5.085 4.556 0.004 0.000 0.338 33 H C -1.208 174.211 175.328 0.151 0.000 1.057 33 H CA -0.521 55.653 56.048 0.210 0.000 1.202 33 H CB 2.134 32.014 29.762 0.197 0.000 1.466 33 H HN 0.061 nan 8.280 nan 0.000 0.499 34 V N 2.485 122.567 119.914 0.279 0.000 2.969 34 V HA 0.412 4.532 4.120 -0.001 0.000 0.304 34 V C -0.447 175.798 176.094 0.253 0.000 1.192 34 V CA -0.669 61.755 62.300 0.206 0.000 0.962 34 V CB 2.308 34.219 31.823 0.146 0.000 1.045 34 V HN 1.011 nan 8.190 nan 0.000 0.428 35 S N 4.790 120.599 115.700 0.181 0.000 2.614 35 S HA 0.599 5.069 4.470 -0.001 0.000 0.265 35 S C 1.427 176.108 174.600 0.135 0.000 1.303 35 S CA 0.221 58.535 58.200 0.191 0.000 1.000 35 S CB 1.605 64.875 63.200 0.118 0.000 0.935 35 S HN 1.762 nan 8.310 nan 0.000 0.551 36 A N 1.261 124.106 122.820 0.042 0.000 1.892 36 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 36 A C 2.014 179.498 177.584 -0.167 0.000 1.188 36 A CA 2.046 53.905 52.037 -0.296 0.000 0.631 36 A CB -1.335 17.005 19.000 -1.100 0.000 0.822 36 A HN 0.930 nan 8.150 nan 0.000 0.447 37 E N 0.305 120.474 120.200 -0.051 0.000 2.058 37 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 37 E C 1.615 178.292 176.600 0.129 0.000 0.997 37 E CA 1.484 57.946 56.400 0.104 0.000 0.801 37 E CB -0.218 29.562 29.700 0.133 0.000 0.746 37 E HN 0.566 nan 8.360 nan 0.000 0.450 38 D N -0.098 120.352 120.400 0.084 0.000 2.178 38 D HA -0.104 4.536 4.640 -0.001 0.000 0.202 38 D C 1.840 178.174 176.300 0.056 0.000 0.974 38 D CA 0.443 54.483 54.000 0.067 0.000 0.841 38 D CB -0.084 40.752 40.800 0.061 0.000 0.953 38 D HN 0.079 nan 8.370 nan 0.000 0.478 39 L N 0.434 121.692 121.223 0.058 0.000 2.056 39 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 39 L C 2.126 179.032 176.870 0.059 0.000 1.078 39 L CA 1.586 56.450 54.840 0.040 0.000 0.749 39 L CB -1.433 40.633 42.059 0.010 0.000 0.901 39 L HN 0.009 nan 8.230 nan 0.000 0.433 40 Y N 0.983 121.251 120.300 -0.053 0.000 2.165 40 Y HA -0.272 4.277 4.550 -0.001 0.000 0.286 40 Y C 2.511 178.403 175.900 -0.013 0.000 1.155 40 Y CA 2.329 60.407 58.100 -0.037 0.000 1.164 40 Y CB -0.280 38.160 38.460 -0.032 0.000 0.978 40 Y HN 0.239 nan 8.280 nan 0.000 0.513 41 K N -0.415 119.918 120.400 -0.112 0.000 2.063 41 K HA -0.247 4.073 4.320 -0.001 0.000 0.208 41 K C 2.253 178.766 176.600 -0.144 0.000 1.048 41 K CA 1.629 57.808 56.287 -0.179 0.000 0.928 41 K CB -0.224 32.246 32.500 -0.050 0.000 0.713 41 K HN 0.126 nan 8.250 nan 0.000 0.442 42 R N 1.501 121.957 120.500 -0.074 0.000 2.075 42 R HA -0.045 4.295 4.340 -0.001 0.000 0.232 42 R C 1.899 178.158 176.300 -0.068 0.000 1.126 42 R CA 1.275 57.345 56.100 -0.051 0.000 0.963 42 R CB -0.575 29.716 30.300 -0.015 0.000 0.858 42 R HN 0.137 nan 8.270 nan 0.000 0.435 43 L N -0.153 121.022 121.223 -0.080 0.000 2.083 43 L HA -0.131 4.209 4.340 -0.001 0.000 0.209 43 L C 2.357 179.158 176.870 -0.114 0.000 1.083 43 L CA 1.309 56.107 54.840 -0.070 0.000 0.752 43 L CB -0.394 41.647 42.059 -0.031 0.000 0.899 43 L HN 0.210 nan 8.230 nan 0.000 0.433 44 I N -0.110 120.329 120.570 -0.219 0.000 2.163 44 I HA -0.322 3.848 4.170 -0.001 0.000 0.243 44 I C 2.072 178.115 176.117 -0.122 0.000 1.085 44 I CA 1.320 62.490 61.300 -0.217 0.000 1.347 44 I CB -0.446 37.354 38.000 -0.334 0.000 1.044 44 I HN 0.271 nan 8.210 nan 0.000 0.408 45 D N 0.603 120.940 120.400 -0.106 0.000 2.190 45 D HA -0.195 4.445 4.640 -0.001 0.000 0.200 45 D C 2.034 178.306 176.300 -0.046 0.000 0.992 45 D CA 1.477 55.438 54.000 -0.064 0.000 0.854 45 D CB -0.205 40.564 40.800 -0.052 0.000 0.936 45 D HN 0.376 nan 8.370 nan 0.000 0.462 46 M N -1.010 118.563 119.600 -0.046 0.000 2.618 46 M HA 0.149 4.629 4.480 -0.001 0.000 0.240 46 M C 1.162 177.447 176.300 -0.027 0.000 1.123 46 M CA 0.503 55.785 55.300 -0.029 0.000 1.060 46 M CB 0.583 33.170 32.600 -0.023 0.000 1.535 46 M HN 0.087 nan 8.290 nan 0.000 0.507 47 G N 0.295 109.074 108.800 -0.035 0.000 2.143 47 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.249 47 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.249 47 G C -0.149 174.739 174.900 -0.021 0.000 0.981 47 G CA -0.219 44.865 45.100 -0.027 0.000 0.665 47 G HN 0.416 nan 8.290 nan 0.000 0.528 48 E N 0.356 120.540 120.200 -0.025 0.000 2.374 48 E HA 0.359 4.708 4.350 -0.001 0.000 0.260 48 E C 0.513 177.112 176.600 -0.002 0.000 1.101 48 E CA -0.141 56.253 56.400 -0.010 0.000 0.907 48 E CB 0.543 30.240 29.700 -0.006 0.000 1.014 48 E HN 0.565 nan 8.360 nan 0.000 0.427 49 E N 1.316 121.527 120.200 0.017 0.000 3.351 49 E HA 0.271 4.621 4.350 -0.001 0.000 0.220 49 E C -0.516 176.118 176.600 0.058 0.000 1.150 49 E CA -0.073 56.349 56.400 0.036 0.000 1.359 49 E CB 0.210 29.925 29.700 0.025 0.000 1.365 49 E HN 0.272 nan 8.360 nan 0.000 0.434 50 I N 0.984 121.606 120.570 0.087 0.000 2.339 50 I HA 0.282 4.452 4.170 -0.001 0.000 0.290 50 I C 0.930 177.169 176.117 0.203 0.000 0.994 50 I CA -0.698 60.663 61.300 0.101 0.000 1.191 50 I CB 1.610 39.654 38.000 0.073 0.000 1.343 50 I HN 0.148 nan 8.210 nan 0.000 0.458 51 G N 4.251 113.116 108.800 0.108 0.000 2.569 51 G HA2 0.222 4.182 3.960 -0.001 0.000 0.249 51 G HA3 0.222 4.182 3.960 -0.001 0.000 0.249 51 G C 0.645 175.447 174.900 -0.164 0.000 1.216 51 G CA -0.447 44.676 45.100 0.039 0.000 0.845 51 G HN 0.631 nan 8.290 nan 0.000 0.568 52 L N 2.064 122.949 121.223 -0.562 0.000 2.046 52 L HA -0.005 4.334 4.340 -0.001 0.000 0.208 52 L C 2.898 179.691 176.870 -0.127 0.000 1.077 52 L CA 2.748 57.175 54.840 -0.688 0.000 0.747 52 L CB -0.678 40.882 42.059 -0.833 0.000 0.896 52 L HN 0.576 nan 8.230 nan 0.000 0.432 53 A N -1.631 121.141 122.820 -0.080 0.000 1.933 53 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 53 A C 2.249 179.837 177.584 0.007 0.000 1.175 53 A CA 2.187 54.225 52.037 0.001 0.000 0.628 53 A CB -1.188 17.782 19.000 -0.051 0.000 0.814 53 A HN 0.518 nan 8.150 nan 0.000 0.444 54 T N -0.218 114.314 114.554 -0.037 0.000 2.746 54 T HA -0.131 4.219 4.350 -0.001 0.000 0.267 54 T C 1.880 176.528 174.700 -0.087 0.000 1.039 54 T CA 1.590 63.658 62.100 -0.052 0.000 1.142 54 T CB -0.460 68.382 68.868 -0.043 0.000 0.866 54 T HN 0.176 nan 8.240 nan 0.000 0.444 55 V N 0.214 120.073 119.914 -0.091 0.000 2.287 55 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 55 V C 2.059 178.015 176.094 -0.231 0.000 1.053 55 V CA 1.659 63.858 62.300 -0.168 0.000 1.027 55 V CB -0.808 30.928 31.823 -0.146 0.000 0.646 55 V HN 0.509 nan 8.190 nan 0.000 0.447 56 Y N 0.248 120.453 120.300 -0.159 0.000 2.128 56 Y HA -0.226 4.325 4.550 0.002 0.000 0.284 56 Y C 2.799 178.598 175.900 -0.167 0.000 1.154 56 Y CA 1.959 59.977 58.100 -0.136 0.000 1.149 56 Y CB -0.301 38.113 38.460 -0.076 0.000 0.976 56 Y HN 0.065 nan 8.280 nan 0.000 0.505 57 R N -0.546 119.959 120.500 0.009 0.000 2.083 57 R HA -0.176 4.164 4.340 -0.001 0.000 0.237 57 R C 2.157 178.351 176.300 -0.178 0.000 1.137 57 R CA 1.806 57.869 56.100 -0.062 0.000 0.951 57 R CB -0.821 29.447 30.300 -0.054 0.000 0.851 57 R HN 0.197 nan 8.270 nan 0.000 0.434 58 V N 1.535 121.275 119.914 -0.289 0.000 2.295 58 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 58 V C 2.350 177.975 176.094 -0.781 0.000 1.049 58 V CA 1.695 63.657 62.300 -0.564 0.000 1.024 58 V CB -0.435 31.007 31.823 -0.635 0.000 0.648 58 V HN 0.294 nan 8.190 nan 0.000 0.447 59 L N -0.048 120.797 121.223 -0.630 0.000 2.046 59 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 59 L C 2.253 178.892 176.870 -0.384 0.000 1.077 59 L CA 2.090 56.520 54.840 -0.683 0.000 0.747 59 L CB -0.716 40.684 42.059 -1.098 0.000 0.896 59 L HN 0.421 nan 8.230 nan 0.000 0.432 60 N N -0.895 117.683 118.700 -0.204 0.000 2.244 60 N HA -0.184 4.555 4.740 -0.001 0.000 0.183 60 N C 1.841 177.357 175.510 0.011 0.000 1.016 60 N CA 0.745 53.790 53.050 -0.009 0.000 0.866 60 N CB 0.004 38.522 38.487 0.052 0.000 0.980 60 N HN 0.362 nan 8.380 nan 0.000 0.430 61 Q N -0.291 119.483 119.800 -0.043 0.000 2.084 61 Q HA -0.091 4.248 4.340 -0.001 0.000 0.202 61 Q C 1.260 177.369 176.000 0.181 0.000 0.978 61 Q CA 1.037 56.860 55.803 0.034 0.000 0.844 61 Q CB -0.045 28.687 28.738 -0.009 0.000 0.898 61 Q HN 0.344 nan 8.270 nan 0.000 0.426 62 F N 1.202 121.117 119.950 -0.058 0.000 2.171 62 F HA -0.197 4.329 4.527 -0.002 0.000 0.300 62 F C 2.022 177.812 175.800 -0.018 0.000 1.090 62 F CA 1.360 59.328 58.000 -0.054 0.000 1.293 62 F CB -0.961 37.979 39.000 -0.100 0.000 1.013 62 F HN 0.178 nan 8.300 nan 0.000 0.486 63 D N 0.120 120.641 120.400 0.201 0.000 2.092 63 D HA -0.191 4.449 4.640 -0.001 0.000 0.193 63 D C 1.665 178.029 176.300 0.107 0.000 0.994 63 D CA 1.732 55.828 54.000 0.161 0.000 0.828 63 D CB -0.145 40.773 40.800 0.197 0.000 0.963 63 D HN 0.023 nan 8.370 nan 0.000 0.450 64 D N -0.452 120.006 120.400 0.096 0.000 2.218 64 D HA -0.067 4.573 4.640 -0.001 0.000 0.204 64 D C 1.664 177.998 176.300 0.057 0.000 0.976 64 D CA 1.201 55.241 54.000 0.067 0.000 0.853 64 D CB -0.362 40.473 40.800 0.058 0.000 0.939 64 D HN 0.347 nan 8.370 nan 0.000 0.481 65 A N -0.349 122.513 122.820 0.071 0.000 2.238 65 A HA 0.388 4.708 4.320 -0.001 0.000 0.208 65 A C 1.775 179.364 177.584 0.010 0.000 1.177 65 A CA 0.983 53.044 52.037 0.039 0.000 0.804 65 A CB -0.264 18.762 19.000 0.044 0.000 0.823 65 A HN 0.226 nan 8.150 nan 0.000 0.482 66 G N -0.691 108.122 108.800 0.022 0.000 2.160 66 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.251 66 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.251 66 G C 0.708 175.594 174.900 -0.023 0.000 1.008 66 G CA 0.633 45.737 45.100 0.006 0.000 0.724 66 G HN 0.470 nan 8.290 nan 0.000 0.514 67 I N -0.424 120.118 120.570 -0.047 0.000 2.584 67 I HA 0.132 4.302 4.170 -0.001 0.000 0.255 67 I C 1.508 177.584 176.117 -0.069 0.000 1.145 67 I CA 1.450 62.667 61.300 -0.138 0.000 1.462 67 I CB 0.183 37.951 38.000 -0.388 0.000 1.102 67 I HN 0.349 nan 8.210 nan 0.000 0.433 68 V N -3.146 116.790 119.914 0.038 0.000 3.001 68 V HA 0.567 4.687 4.120 -0.001 0.000 0.314 68 V C -0.368 175.795 176.094 0.114 0.000 1.099 68 V CA -0.504 61.858 62.300 0.103 0.000 0.989 68 V CB 1.610 33.560 31.823 0.212 0.000 1.040 68 V HN -0.102 nan 8.190 nan 0.000 0.434 69 T N 3.092 117.700 114.554 0.091 0.000 2.824 69 T HA 0.554 4.904 4.350 -0.001 0.000 0.280 69 T C -0.335 174.301 174.700 -0.105 0.000 0.995 69 T CA -0.429 61.652 62.100 -0.032 0.000 1.009 69 T CB 1.198 70.014 68.868 -0.087 0.000 0.955 69 T HN 0.910 nan 8.240 nan 0.000 0.452 70 R N 2.343 122.701 120.500 -0.236 0.000 2.393 70 R HA 0.334 4.674 4.340 -0.001 0.000 0.310 70 R C -1.062 174.907 176.300 -0.553 0.000 0.968 70 R CA -0.578 55.282 56.100 -0.400 0.000 0.867 70 R CB 0.606 30.757 30.300 -0.248 0.000 1.124 70 R HN 0.706 nan 8.270 nan 0.000 0.450 71 H N 3.122 122.061 119.070 -0.217 0.000 2.495 71 H HA 0.308 4.863 4.556 -0.002 0.000 0.348 71 H C -0.693 174.451 175.328 -0.307 0.000 1.113 71 H CA -0.903 54.984 56.048 -0.267 0.000 1.195 71 H CB 1.916 31.523 29.762 -0.258 0.000 1.521 71 H HN 0.506 nan 8.280 nan 0.000 0.509 72 N N 3.507 122.051 118.700 -0.260 0.000 2.476 72 N HA 0.183 4.922 4.740 -0.001 0.000 0.257 72 N C -0.605 174.729 175.510 -0.293 0.000 0.970 72 N CA -0.199 52.746 53.050 -0.175 0.000 0.938 72 N CB 1.232 39.657 38.487 -0.103 0.000 1.144 72 N HN 0.289 nan 8.380 nan 0.000 0.500 73 F N 0.289 120.237 119.950 -0.003 0.000 2.411 73 F HA 0.233 4.759 4.527 -0.002 0.000 0.324 73 F C 1.449 177.245 175.800 -0.007 0.000 1.086 73 F CA -0.801 57.192 58.000 -0.010 0.000 1.028 73 F CB 0.607 39.594 39.000 -0.022 0.000 1.284 73 F HN 0.128 nan 8.300 nan 0.000 0.501 74 E N 0.671 120.992 120.200 0.203 0.000 2.502 74 E HA 0.167 4.517 4.350 -0.001 0.000 0.261 74 E C 0.995 177.655 176.600 0.100 0.000 0.974 74 E CA 1.185 57.651 56.400 0.110 0.000 0.936 74 E CB 0.167 29.919 29.700 0.086 0.000 0.926 74 E HN 0.814 nan 8.360 nan 0.000 0.459 75 G N 2.302 111.141 108.800 0.066 0.000 2.195 75 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.246 75 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.246 75 G C 0.860 175.795 174.900 0.058 0.000 0.984 75 G CA 0.255 45.387 45.100 0.053 0.000 0.633 75 G HN 1.292 nan 8.290 nan 0.000 0.525 76 G N -0.634 108.209 108.800 0.071 0.000 2.141 76 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.231 76 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.231 76 G C 0.196 175.150 174.900 0.091 0.000 0.984 76 G CA 0.770 45.910 45.100 0.067 0.000 0.660 76 G HN 1.093 nan 8.290 nan 0.000 0.525 77 K N 1.032 121.507 120.400 0.125 0.000 2.379 77 K HA 0.444 4.764 4.320 -0.001 0.000 0.284 77 K C -0.293 176.425 176.600 0.197 0.000 1.044 77 K CA 0.176 56.548 56.287 0.143 0.000 0.974 77 K CB 1.139 33.707 32.500 0.114 0.000 0.962 77 K HN 0.129 nan 8.250 nan 0.000 0.474 78 S N 2.428 118.203 115.700 0.125 0.000 2.622 78 S HA 0.246 4.716 4.470 -0.001 0.000 0.283 78 S C -0.203 174.333 174.600 -0.106 0.000 1.197 78 S CA -0.839 57.371 58.200 0.017 0.000 1.146 78 S CB 0.805 64.004 63.200 -0.002 0.000 1.007 78 S HN 0.289 nan 8.310 nan 0.000 0.478 79 V N 3.433 123.322 119.914 -0.042 0.000 2.630 79 V HA 0.631 4.750 4.120 -0.001 0.000 0.305 79 V C -0.692 175.300 176.094 -0.171 0.000 1.046 79 V CA -0.735 61.585 62.300 0.032 0.000 0.934 79 V CB 1.151 33.160 31.823 0.311 0.000 1.003 79 V HN 0.685 nan 8.190 nan 0.000 0.451 80 F N 1.791 121.870 119.950 0.215 0.000 2.522 80 F HA 0.705 5.231 4.527 -0.001 0.000 0.324 80 F C 0.304 176.207 175.800 0.170 0.000 1.077 80 F CA -0.548 57.546 58.000 0.156 0.000 0.944 80 F CB 1.884 40.934 39.000 0.083 0.000 1.175 80 F HN 0.667 nan 8.300 nan 0.000 0.468 81 E N 1.389 121.770 120.200 0.301 0.000 2.429 81 E HA 0.584 4.934 4.350 -0.001 0.000 0.276 81 E C -1.738 174.882 176.600 0.032 0.000 0.953 81 E CA -1.061 55.390 56.400 0.085 0.000 0.787 81 E CB 1.991 31.698 29.700 0.012 0.000 1.307 81 E HN 0.485 nan 8.360 nan 0.000 0.458 82 L N 1.857 123.018 121.223 -0.104 0.000 2.416 82 L HA 0.198 4.538 4.340 -0.001 0.000 0.272 82 L C 0.490 177.332 176.870 -0.047 0.000 1.161 82 L CA -0.065 54.725 54.840 -0.083 0.000 0.845 82 L CB 0.700 42.676 42.059 -0.137 0.000 1.119 82 L HN 0.659 nan 8.230 nan 0.000 0.464 83 T N 0.000 114.540 114.554 -0.024 0.000 0.000 83 T HA 0.000 4.350 4.350 -0.001 0.000 0.000 83 T CA 0.000 62.099 62.100 -0.001 0.000 0.000 83 T CB 0.000 68.866 68.868 -0.004 0.000 0.000 83 T HN 0.000 nan 8.240 nan 0.000 0.000