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 3fwc_1_H DATA FIRST_RESID 3 DATA SEQUENCE MDTAQLKSQI QQYLVESGNY ELISNELKAR LLQEGWVDKV KDLTKSEMNI DATA SEQUENCE NESTNFTQIL STVEPKALEM VSDSTRETVL KQIREFLEEI VD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.305 176.300 0.008 0.000 1.140 3 M CA 0.000 55.304 55.300 0.008 0.000 0.988 3 M CB 0.000 32.607 32.600 0.012 0.000 1.302 4 D N 2.862 123.266 120.400 0.006 0.000 2.506 4 D HA 0.358 4.998 4.640 0.001 0.000 0.272 4 D C 0.319 176.624 176.300 0.009 0.000 1.214 4 D CA -0.098 53.906 54.000 0.007 0.000 1.067 4 D CB 0.568 41.371 40.800 0.004 0.000 1.117 4 D HN 0.651 nan 8.370 nan 0.000 0.578 5 T N 0.217 114.776 114.554 0.010 0.000 2.635 5 T HA -0.149 4.201 4.350 0.001 0.000 0.267 5 T C 1.930 176.637 174.700 0.011 0.000 1.040 5 T CA 2.414 64.521 62.100 0.012 0.000 1.156 5 T CB -0.650 68.225 68.868 0.011 0.000 0.863 5 T HN 0.619 nan 8.240 nan 0.000 0.430 6 A N 1.584 124.408 122.820 0.007 0.000 1.883 6 A HA -0.173 4.148 4.320 0.001 0.000 0.217 6 A C 2.383 179.966 177.584 -0.002 0.000 1.186 6 A CA 1.392 53.431 52.037 0.003 0.000 0.624 6 A CB -0.671 18.329 19.000 -0.000 0.000 0.822 6 A HN 0.428 nan 8.150 nan 0.000 0.444 7 Q N -1.151 118.647 119.800 -0.003 0.000 2.181 7 Q HA -0.184 4.156 4.340 0.001 0.000 0.205 7 Q C 2.040 178.035 176.000 -0.008 0.000 0.980 7 Q CA 1.528 57.325 55.803 -0.010 0.000 0.862 7 Q CB -0.395 28.338 28.738 -0.007 0.000 0.905 7 Q HN 0.602 nan 8.270 nan 0.000 0.429 8 L N 1.012 122.239 121.223 0.008 0.000 2.162 8 L HA -0.059 4.281 4.340 0.001 0.000 0.205 8 L C 2.302 179.190 176.870 0.031 0.000 1.086 8 L CA 1.619 56.473 54.840 0.024 0.000 0.778 8 L CB -0.402 41.677 42.059 0.034 0.000 0.928 8 L HN 0.005 nan 8.230 nan 0.000 0.446 9 K N -0.955 119.459 120.400 0.024 0.000 2.057 9 K HA -0.146 4.175 4.320 0.001 0.000 0.207 9 K C 1.964 178.571 176.600 0.012 0.000 1.049 9 K CA 1.719 58.025 56.287 0.030 0.000 0.931 9 K CB -0.083 32.432 32.500 0.024 0.000 0.714 9 K HN 0.363 nan 8.250 nan 0.000 0.440 10 S N 0.874 116.565 115.700 -0.015 0.000 2.383 10 S HA -0.173 4.298 4.470 0.001 0.000 0.227 10 S C 1.892 176.438 174.600 -0.091 0.000 1.026 10 S CA 1.191 59.362 58.200 -0.048 0.000 0.981 10 S CB -0.170 62.999 63.200 -0.052 0.000 0.818 10 S HN 0.427 nan 8.310 nan 0.000 0.472 11 Q N 0.584 120.327 119.800 -0.095 0.000 2.084 11 Q HA -0.056 4.284 4.340 0.001 0.000 0.202 11 Q C 2.034 177.884 176.000 -0.250 0.000 0.978 11 Q CA 1.274 56.947 55.803 -0.216 0.000 0.844 11 Q CB -0.175 28.492 28.738 -0.119 0.000 0.898 11 Q HN 0.515 nan 8.270 nan 0.000 0.426 12 I N 0.360 120.946 120.570 0.027 0.000 2.252 12 I HA -0.285 3.886 4.170 0.001 0.000 0.245 12 I C 2.507 178.742 176.117 0.196 0.000 1.102 12 I CA 1.095 62.541 61.300 0.244 0.000 1.385 12 I CB -0.209 37.931 38.000 0.234 0.000 1.064 12 I HN 0.306 nan 8.210 nan 0.000 0.414 13 Q N 0.089 119.930 119.800 0.069 0.000 2.096 13 Q HA -0.319 4.021 4.340 0.001 0.000 0.204 13 Q C 2.212 178.182 176.000 -0.050 0.000 0.982 13 Q CA 1.891 57.705 55.803 0.019 0.000 0.850 13 Q CB -0.130 28.584 28.738 -0.039 0.000 0.901 13 Q HN 0.379 nan 8.270 nan 0.000 0.422 14 Q N -0.306 119.421 119.800 -0.122 0.000 2.096 14 Q HA -0.208 4.133 4.340 0.001 0.000 0.204 14 Q C 1.422 177.375 176.000 -0.078 0.000 0.982 14 Q CA 1.704 57.405 55.803 -0.170 0.000 0.850 14 Q CB -0.232 28.340 28.738 -0.277 0.000 0.901 14 Q HN 0.421 nan 8.270 nan 0.000 0.422 15 Y N -0.494 119.859 120.300 0.088 0.000 2.114 15 Y HA -0.164 4.386 4.550 0.001 0.000 0.284 15 Y C 1.968 177.942 175.900 0.122 0.000 1.143 15 Y CA 0.980 59.186 58.100 0.177 0.000 1.135 15 Y CB -0.878 37.769 38.460 0.311 0.000 0.980 15 Y HN 0.187 nan 8.280 nan 0.000 0.499 16 L N -0.545 120.787 121.223 0.182 0.000 2.129 16 L HA -0.171 4.170 4.340 0.001 0.000 0.212 16 L C 2.128 178.927 176.870 -0.117 0.000 1.087 16 L CA 1.366 56.055 54.840 -0.252 0.000 0.757 16 L CB -0.820 41.183 42.059 -0.093 0.000 0.896 16 L HN 0.067 nan 8.230 nan 0.000 0.434 17 V N -0.983 118.905 119.914 -0.044 0.000 2.407 17 V HA -0.197 3.924 4.120 0.001 0.000 0.245 17 V C 2.327 178.413 176.094 -0.013 0.000 1.041 17 V CA 1.561 63.828 62.300 -0.055 0.000 1.040 17 V CB -0.518 31.212 31.823 -0.155 0.000 0.671 17 V HN 0.442 nan 8.190 nan 0.000 0.455 18 E N 0.745 120.960 120.200 0.026 0.000 2.150 18 E HA -0.142 4.209 4.350 0.001 0.000 0.193 18 E C 2.264 178.904 176.600 0.067 0.000 0.985 18 E CA 1.438 57.872 56.400 0.056 0.000 0.814 18 E CB -0.178 29.586 29.700 0.106 0.000 0.752 18 E HN 0.609 nan 8.360 nan 0.000 0.466 19 S N -0.541 115.201 115.700 0.070 0.000 2.447 19 S HA -0.017 4.454 4.470 0.001 0.000 0.233 19 S C 1.766 176.377 174.600 0.018 0.000 1.006 19 S CA 0.705 58.945 58.200 0.068 0.000 0.957 19 S CB 0.093 63.315 63.200 0.037 0.000 0.773 19 S HN 0.529 nan 8.310 nan 0.000 0.507 20 G N 1.351 110.147 108.800 -0.006 0.000 2.195 20 G HA2 -0.327 3.633 3.960 0.001 0.000 0.246 20 G HA3 -0.327 3.633 3.960 0.001 0.000 0.246 20 G C 0.668 175.550 174.900 -0.030 0.000 0.984 20 G CA 0.427 45.524 45.100 -0.004 0.000 0.633 20 G HN 0.530 nan 8.290 nan 0.000 0.525 21 N N -0.857 117.782 118.700 -0.102 0.000 2.188 21 N HA -0.006 4.735 4.740 0.001 0.000 0.184 21 N C 1.764 177.203 175.510 -0.119 0.000 1.018 21 N CA 1.355 54.310 53.050 -0.159 0.000 0.858 21 N CB -0.249 38.009 38.487 -0.381 0.000 0.989 21 N HN 0.525 nan 8.380 nan 0.000 0.426 22 Y N 1.674 121.857 120.300 -0.194 0.000 2.114 22 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 22 Y C 2.444 178.289 175.900 -0.091 0.000 1.165 22 Y CA 1.810 59.828 58.100 -0.136 0.000 1.148 22 Y CB -0.078 38.315 38.460 -0.113 0.000 0.972 22 Y HN 0.084 nan 8.280 nan 0.000 0.504 23 E N 0.065 120.318 120.200 0.089 0.000 2.047 23 E HA -0.184 4.166 4.350 0.001 0.000 0.191 23 E C 2.093 178.666 176.600 -0.044 0.000 0.987 23 E CA 1.711 58.132 56.400 0.035 0.000 0.799 23 E CB -0.521 29.207 29.700 0.045 0.000 0.752 23 E HN 0.563 nan 8.360 nan 0.000 0.449 24 L N 0.240 121.433 121.223 -0.050 0.000 2.017 24 L HA -0.164 4.176 4.340 0.001 0.000 0.208 24 L C 2.556 179.374 176.870 -0.088 0.000 1.073 24 L CA 1.183 55.989 54.840 -0.057 0.000 0.745 24 L CB -0.427 41.605 42.059 -0.045 0.000 0.894 24 L HN 0.263 nan 8.230 nan 0.000 0.432 25 I N -0.900 119.592 120.570 -0.130 0.000 2.208 25 I HA -0.301 3.869 4.170 0.001 0.000 0.245 25 I C 2.642 178.648 176.117 -0.185 0.000 1.097 25 I CA 1.197 62.402 61.300 -0.159 0.000 1.363 25 I CB -0.252 37.624 38.000 -0.207 0.000 1.051 25 I HN 0.189 nan 8.210 nan 0.000 0.413 26 S N 0.793 116.353 115.700 -0.232 0.000 2.368 26 S HA -0.146 4.324 4.470 0.001 0.000 0.225 26 S C 1.720 176.245 174.600 -0.126 0.000 1.030 26 S CA 1.335 59.409 58.200 -0.211 0.000 0.999 26 S CB -0.305 62.768 63.200 -0.212 0.000 0.844 26 S HN 0.440 nan 8.310 nan 0.000 0.459 27 N N 1.250 119.896 118.700 -0.090 0.000 2.244 27 N HA -0.027 4.714 4.740 0.001 0.000 0.183 27 N C 1.653 177.127 175.510 -0.060 0.000 1.016 27 N CA 0.661 53.676 53.050 -0.058 0.000 0.866 27 N CB -0.326 38.139 38.487 -0.037 0.000 0.980 27 N HN 0.428 nan 8.380 nan 0.000 0.430 28 E N 0.923 121.081 120.200 -0.071 0.000 2.021 28 E HA -0.202 4.148 4.350 0.001 0.000 0.200 28 E C 1.954 178.506 176.600 -0.079 0.000 1.015 28 E CA 0.761 57.121 56.400 -0.067 0.000 0.824 28 E CB -0.612 29.045 29.700 -0.072 0.000 0.762 28 E HN 0.176 nan 8.360 nan 0.000 0.454 29 L N 1.805 122.963 121.223 -0.109 0.000 1.965 29 L HA -0.286 4.054 4.340 0.001 0.000 0.226 29 L C 2.217 179.010 176.870 -0.129 0.000 1.083 29 L CA 2.234 56.992 54.840 -0.137 0.000 0.790 29 L CB -0.590 41.364 42.059 -0.175 0.000 0.898 29 L HN 0.019 nan 8.230 nan 0.000 0.439 30 K N -0.748 119.583 120.400 -0.114 0.000 2.097 30 K HA -0.290 4.030 4.320 0.001 0.000 0.214 30 K C 2.012 178.590 176.600 -0.038 0.000 1.052 30 K CA 1.985 58.226 56.287 -0.076 0.000 0.932 30 K CB -0.629 31.848 32.500 -0.039 0.000 0.716 30 K HN 0.609 nan 8.250 nan 0.000 0.455 31 A N 1.295 124.094 122.820 -0.034 0.000 1.898 31 A HA -0.199 4.122 4.320 0.001 0.000 0.216 31 A C 2.115 179.691 177.584 -0.012 0.000 1.181 31 A CA 1.729 53.758 52.037 -0.013 0.000 0.620 31 A CB -0.510 18.480 19.000 -0.016 0.000 0.819 31 A HN 0.316 nan 8.150 nan 0.000 0.442 32 R N -0.222 120.257 120.500 -0.035 0.000 2.081 32 R HA -0.054 4.287 4.340 0.001 0.000 0.235 32 R C 1.908 178.197 176.300 -0.017 0.000 1.131 32 R CA 1.601 57.682 56.100 -0.031 0.000 0.960 32 R CB -0.485 29.783 30.300 -0.053 0.000 0.856 32 R HN 0.485 nan 8.270 nan 0.000 0.436 33 L N 0.409 121.604 121.223 -0.047 0.000 2.083 33 L HA -0.178 4.163 4.340 0.001 0.000 0.209 33 L C 2.407 179.362 176.870 0.143 0.000 1.083 33 L CA 0.783 55.619 54.840 -0.006 0.000 0.752 33 L CB -0.361 41.588 42.059 -0.183 0.000 0.899 33 L HN 0.293 nan 8.230 nan 0.000 0.433 34 L N -0.577 120.707 121.223 0.101 0.000 2.141 34 L HA -0.205 4.136 4.340 0.001 0.000 0.209 34 L C 2.496 179.413 176.870 0.078 0.000 1.094 34 L CA 1.597 56.501 54.840 0.107 0.000 0.763 34 L CB -0.246 41.857 42.059 0.073 0.000 0.908 34 L HN 0.219 nan 8.230 nan 0.000 0.437 35 Q N -0.447 119.385 119.800 0.054 0.000 2.172 35 Q HA -0.158 4.182 4.340 0.001 0.000 0.200 35 Q C 1.112 177.140 176.000 0.047 0.000 0.964 35 Q CA 1.504 57.330 55.803 0.039 0.000 0.855 35 Q CB 0.051 28.802 28.738 0.022 0.000 0.918 35 Q HN 0.682 nan 8.270 nan 0.000 0.444 36 E N -0.707 119.532 120.200 0.064 0.000 2.394 36 E HA 0.212 4.562 4.350 0.001 0.000 0.191 36 E C 0.310 176.972 176.600 0.103 0.000 1.044 36 E CA 0.190 56.632 56.400 0.071 0.000 0.939 36 E CB 0.272 30.010 29.700 0.063 0.000 1.089 36 E HN 0.238 nan 8.360 nan 0.000 0.456 37 G N 1.555 110.418 108.800 0.105 0.000 2.305 37 G HA2 -0.306 3.655 3.960 0.001 0.000 0.287 37 G HA3 -0.306 3.655 3.960 0.001 0.000 0.287 37 G C 0.166 175.145 174.900 0.132 0.000 1.036 37 G CA 0.493 45.649 45.100 0.095 0.000 0.887 37 G HN 0.666 nan 8.290 nan 0.000 0.505 38 W N -0.451 120.848 121.300 -0.001 0.000 2.409 38 W HA 0.094 4.754 4.660 -0.000 0.000 0.299 38 W C 1.968 178.487 176.519 0.001 0.000 1.203 38 W CA 1.901 59.245 57.345 -0.001 0.000 1.298 38 W CB -0.176 29.282 29.460 -0.003 0.000 1.127 38 W HN 0.169 nan 8.180 nan 0.000 0.528 39 V N 1.201 121.225 119.914 0.183 0.000 2.490 39 V HA -0.297 3.824 4.120 0.001 0.000 0.250 39 V C 1.896 177.898 176.094 -0.153 0.000 1.061 39 V CA 2.329 64.613 62.300 -0.027 0.000 1.064 39 V CB -0.796 31.111 31.823 0.141 0.000 0.670 39 V HN 0.123 nan 8.190 nan 0.000 0.461 40 D N -0.272 120.080 120.400 -0.081 0.000 2.162 40 D HA -0.086 4.554 4.640 0.001 0.000 0.203 40 D C 2.253 178.472 176.300 -0.136 0.000 0.967 40 D CA 0.871 54.822 54.000 -0.082 0.000 0.840 40 D CB -0.053 40.728 40.800 -0.032 0.000 0.972 40 D HN 0.415 nan 8.370 nan 0.000 0.482 41 K N 0.494 120.786 120.400 -0.180 0.000 2.002 41 K HA -0.068 4.253 4.320 0.001 0.000 0.209 41 K C 2.161 178.582 176.600 -0.298 0.000 1.048 41 K CA 0.699 56.861 56.287 -0.208 0.000 0.930 41 K CB -0.114 32.267 32.500 -0.198 0.000 0.714 41 K HN -0.026 nan 8.250 nan 0.000 0.438 42 V N 1.863 121.461 119.914 -0.526 0.000 2.490 42 V HA -0.234 3.886 4.120 0.001 0.000 0.250 42 V C 2.254 178.175 176.094 -0.289 0.000 1.061 42 V CA 1.554 63.546 62.300 -0.513 0.000 1.064 42 V CB -0.404 30.893 31.823 -0.878 0.000 0.670 42 V HN 0.314 nan 8.190 nan 0.000 0.461 43 K N -0.192 120.067 120.400 -0.234 0.000 2.097 43 K HA -0.185 4.135 4.320 0.001 0.000 0.205 43 K C 1.852 178.392 176.600 -0.100 0.000 1.050 43 K CA 1.597 57.804 56.287 -0.132 0.000 0.938 43 K CB -0.120 32.322 32.500 -0.097 0.000 0.718 43 K HN 0.462 nan 8.250 nan 0.000 0.442 44 D N 0.977 121.313 120.400 -0.107 0.000 2.078 44 D HA -0.186 4.455 4.640 0.001 0.000 0.193 44 D C 1.856 178.110 176.300 -0.076 0.000 0.990 44 D CA 0.813 54.766 54.000 -0.078 0.000 0.827 44 D CB -0.370 40.386 40.800 -0.074 0.000 0.975 44 D HN 0.097 nan 8.370 nan 0.000 0.451 45 L N 0.948 122.111 121.223 -0.100 0.000 2.081 45 L HA -0.173 4.168 4.340 0.001 0.000 0.212 45 L C 2.092 178.921 176.870 -0.068 0.000 1.080 45 L CA 1.835 56.623 54.840 -0.086 0.000 0.754 45 L CB -0.936 41.056 42.059 -0.112 0.000 0.893 45 L HN -0.030 nan 8.230 nan 0.000 0.433 46 T N -0.926 113.583 114.554 -0.075 0.000 2.857 46 T HA -0.132 4.219 4.350 0.001 0.000 0.266 46 T C 1.878 176.563 174.700 -0.026 0.000 1.048 46 T CA 1.419 63.491 62.100 -0.047 0.000 1.139 46 T CB -0.079 68.764 68.868 -0.042 0.000 0.874 46 T HN 0.339 nan 8.240 nan 0.000 0.455 47 K N 0.857 121.239 120.400 -0.031 0.000 2.155 47 K HA 0.051 4.371 4.320 0.001 0.000 0.203 47 K C 2.636 179.225 176.600 -0.018 0.000 1.052 47 K CA 0.920 57.195 56.287 -0.020 0.000 0.948 47 K CB 0.047 32.533 32.500 -0.023 0.000 0.728 47 K HN 0.158 nan 8.250 nan 0.000 0.448 48 S N 1.083 116.767 115.700 -0.025 0.000 2.335 48 S HA -0.085 4.386 4.470 0.001 0.000 0.217 48 S C 1.651 176.241 174.600 -0.017 0.000 1.032 48 S CA 0.852 59.039 58.200 -0.021 0.000 0.985 48 S CB -0.119 63.065 63.200 -0.026 0.000 0.896 48 S HN 0.241 nan 8.310 nan 0.000 0.445 49 E N 1.301 121.489 120.200 -0.020 0.000 2.070 49 E HA -0.191 4.160 4.350 0.001 0.000 0.197 49 E C 1.970 178.565 176.600 -0.009 0.000 1.004 49 E CA 1.002 57.392 56.400 -0.017 0.000 0.805 49 E CB -0.437 29.250 29.700 -0.023 0.000 0.744 49 E HN 0.441 nan 8.360 nan 0.000 0.451 50 M N 0.760 120.357 119.600 -0.005 0.000 2.260 50 M HA -0.193 4.287 4.480 0.001 0.000 0.261 50 M C 1.409 177.712 176.300 0.004 0.000 1.066 50 M CA 1.215 56.519 55.300 0.007 0.000 1.082 50 M CB 0.112 32.719 32.600 0.012 0.000 1.388 50 M HN -0.029 nan 8.290 nan 0.000 0.419 51 N N -0.132 118.567 118.700 -0.002 0.000 2.349 51 N HA 0.092 4.833 4.740 0.001 0.000 0.180 51 N C 1.566 177.075 175.510 -0.003 0.000 1.024 51 N CA 1.009 54.058 53.050 -0.002 0.000 0.869 51 N CB -0.232 38.252 38.487 -0.005 0.000 1.022 51 N HN 0.330 nan 8.380 nan 0.000 0.433 52 I N 1.439 122.006 120.570 -0.005 0.000 2.091 52 I HA -0.307 3.863 4.170 0.001 0.000 0.240 52 I C -0.115 176.000 176.117 -0.003 0.000 1.046 52 I CA 1.267 62.564 61.300 -0.005 0.000 1.306 52 I CB -0.407 37.589 38.000 -0.007 0.000 1.018 52 I HN 0.271 nan 8.210 nan 0.000 0.404 53 N N 0.501 119.200 118.700 -0.002 0.000 2.569 53 N HA 0.089 4.830 4.740 0.001 0.000 0.254 53 N C -0.070 175.442 175.510 0.004 0.000 1.004 53 N CA -0.382 52.668 53.050 0.000 0.000 0.904 53 N CB 0.938 39.425 38.487 -0.001 0.000 1.165 53 N HN 0.197 nan 8.380 nan 0.000 0.513 54 E N 1.109 121.312 120.200 0.005 0.000 2.515 54 E HA -0.111 4.239 4.350 0.001 0.000 0.201 54 E C 0.259 176.866 176.600 0.011 0.000 1.071 54 E CA 0.618 57.023 56.400 0.008 0.000 0.880 54 E CB 0.237 29.941 29.700 0.007 0.000 0.828 54 E HN 0.727 nan 8.360 nan 0.000 0.540 55 S N -0.877 114.828 115.700 0.009 0.000 2.439 55 S HA -0.054 4.416 4.470 0.001 0.000 0.224 55 S C 1.216 175.823 174.600 0.012 0.000 1.029 55 S CA 0.367 58.573 58.200 0.009 0.000 0.946 55 S CB -0.344 62.859 63.200 0.006 0.000 0.797 55 S HN 0.235 nan 8.310 nan 0.000 0.504 56 T N 2.156 116.716 114.554 0.010 0.000 2.918 56 T HA 0.529 4.880 4.350 0.001 0.000 0.302 56 T C -0.298 174.417 174.700 0.023 0.000 1.045 56 T CA -0.624 61.482 62.100 0.010 0.000 1.114 56 T CB 0.471 69.339 68.868 0.000 0.000 0.965 56 T HN 0.188 nan 8.240 nan 0.000 0.540 57 N N -0.312 118.406 118.700 0.030 0.000 2.890 57 N HA 0.441 5.181 4.740 0.001 0.000 0.317 57 N C 0.380 175.945 175.510 0.091 0.000 1.355 57 N CA -1.473 51.619 53.050 0.069 0.000 0.803 57 N CB 0.227 38.757 38.487 0.072 0.000 1.465 57 N HN 0.577 nan 8.380 nan 0.000 0.591 58 F N 1.236 121.185 119.950 -0.002 0.000 2.087 58 F HA -0.259 4.269 4.527 0.001 0.000 0.299 58 F C 1.924 177.724 175.800 0.000 0.000 1.100 58 F CA 2.046 60.045 58.000 -0.002 0.000 1.226 58 F CB -0.764 38.236 39.000 -0.001 0.000 0.983 58 F HN 0.407 nan 8.300 nan 0.000 0.479 59 T N 0.072 114.499 114.554 -0.212 0.000 2.674 59 T HA -0.241 4.109 4.350 0.001 0.000 0.265 59 T C 1.728 176.299 174.700 -0.216 0.000 1.039 59 T CA 1.807 63.734 62.100 -0.289 0.000 1.150 59 T CB -0.326 68.485 68.868 -0.094 0.000 0.864 59 T HN 0.253 nan 8.240 nan 0.000 0.427 60 Q N 0.476 120.211 119.800 -0.109 0.000 2.152 60 Q HA -0.038 4.302 4.340 0.001 0.000 0.206 60 Q C 2.255 178.199 176.000 -0.093 0.000 0.985 60 Q CA 1.147 56.904 55.803 -0.076 0.000 0.863 60 Q CB -0.439 28.279 28.738 -0.033 0.000 0.904 60 Q HN 0.404 nan 8.270 nan 0.000 0.422 61 I N -0.258 120.246 120.570 -0.111 0.000 2.163 61 I HA -0.194 3.977 4.170 0.001 0.000 0.240 61 I C 2.079 178.110 176.117 -0.143 0.000 1.081 61 I CA 0.824 62.067 61.300 -0.095 0.000 1.353 61 I CB -1.074 36.901 38.000 -0.042 0.000 1.054 61 I HN 0.279 nan 8.210 nan 0.000 0.407 62 L N 0.857 121.912 121.223 -0.280 0.000 2.043 62 L HA -0.230 4.110 4.340 0.001 0.000 0.212 62 L C 2.650 179.426 176.870 -0.155 0.000 1.075 62 L CA 1.880 56.558 54.840 -0.270 0.000 0.752 62 L CB -0.736 41.027 42.059 -0.493 0.000 0.891 62 L HN 0.109 nan 8.230 nan 0.000 0.432 63 S N -1.093 114.520 115.700 -0.145 0.000 2.353 63 S HA -0.222 4.248 4.470 0.001 0.000 0.222 63 S C 1.798 176.364 174.600 -0.057 0.000 1.035 63 S CA 1.929 60.077 58.200 -0.086 0.000 1.025 63 S CB -0.716 62.439 63.200 -0.074 0.000 0.902 63 S HN 0.631 nan 8.310 nan 0.000 0.440 64 T N 1.871 116.391 114.554 -0.057 0.000 2.788 64 T HA -0.039 4.311 4.350 0.001 0.000 0.268 64 T C 1.891 176.572 174.700 -0.032 0.000 1.044 64 T CA 1.218 63.296 62.100 -0.038 0.000 1.139 64 T CB -0.309 68.537 68.868 -0.036 0.000 0.867 64 T HN 0.215 nan 8.240 nan 0.000 0.454 65 V N 1.142 121.031 119.914 -0.043 0.000 2.591 65 V HA -0.069 4.052 4.120 0.001 0.000 0.249 65 V C 2.396 178.484 176.094 -0.010 0.000 1.053 65 V CA 1.218 63.496 62.300 -0.036 0.000 1.068 65 V CB -0.515 31.277 31.823 -0.051 0.000 0.689 65 V HN 0.494 nan 8.190 nan 0.000 0.462 66 E N 0.815 121.013 120.200 -0.004 0.000 2.005 66 E HA -0.180 4.171 4.350 0.001 0.000 0.198 66 E C -0.174 176.455 176.600 0.049 0.000 1.010 66 E CA 1.839 58.258 56.400 0.031 0.000 0.825 66 E CB -1.296 28.412 29.700 0.015 0.000 0.769 66 E HN 0.496 nan 8.360 nan 0.000 0.456 67 P HA -0.196 nan 4.420 nan 0.000 0.217 67 P C 0.892 178.219 177.300 0.045 0.000 1.148 67 P CA 1.583 64.703 63.100 0.033 0.000 0.828 67 P CB -0.015 31.695 31.700 0.016 0.000 0.783 68 K N -0.691 119.730 120.400 0.035 0.000 2.228 68 K HA 0.067 4.387 4.320 0.001 0.000 0.202 68 K C 2.230 178.870 176.600 0.067 0.000 1.051 68 K CA 0.941 57.248 56.287 0.034 0.000 0.960 68 K CB -0.212 32.291 32.500 0.005 0.000 0.743 68 K HN 0.036 nan 8.250 nan 0.000 0.458 69 A N 1.336 124.214 122.820 0.097 0.000 1.872 69 A HA -0.122 4.198 4.320 0.001 0.000 0.214 69 A C 2.024 179.834 177.584 0.377 0.000 1.187 69 A CA 0.832 52.997 52.037 0.213 0.000 0.614 69 A CB -0.522 18.614 19.000 0.226 0.000 0.826 69 A HN 0.216 nan 8.150 nan 0.000 0.442 70 L N 0.574 121.941 121.223 0.240 0.000 2.043 70 L HA -0.234 4.107 4.340 0.001 0.000 0.212 70 L C 2.316 179.260 176.870 0.122 0.000 1.075 70 L CA 2.846 57.777 54.840 0.150 0.000 0.752 70 L CB -0.707 41.401 42.059 0.083 0.000 0.891 70 L HN 0.649 nan 8.230 nan 0.000 0.432 71 E N -0.881 119.384 120.200 0.108 0.000 2.097 71 E HA -0.297 4.054 4.350 0.001 0.000 0.196 71 E C 2.150 178.815 176.600 0.109 0.000 1.000 71 E CA 1.906 58.355 56.400 0.082 0.000 0.804 71 E CB -0.224 29.512 29.700 0.060 0.000 0.740 71 E HN 0.614 nan 8.360 nan 0.000 0.454 72 M N 0.641 120.348 119.600 0.178 0.000 2.159 72 M HA -0.075 4.405 4.480 0.001 0.000 0.263 72 M C 0.662 177.105 176.300 0.238 0.000 1.063 72 M CA 0.435 55.864 55.300 0.216 0.000 1.110 72 M CB 0.087 32.842 32.600 0.259 0.000 1.374 72 M HN -0.097 nan 8.290 nan 0.000 0.411 73 V N 2.637 122.682 119.914 0.219 0.000 2.625 73 V HA -0.103 4.018 4.120 0.001 0.000 0.305 73 V C 0.782 176.887 176.094 0.018 0.000 1.055 73 V CA -0.185 62.129 62.300 0.023 0.000 1.209 73 V CB -0.366 31.371 31.823 -0.144 0.000 0.877 73 V HN 0.488 nan 8.190 nan 0.000 0.489 74 S N 3.249 118.957 115.700 0.013 0.000 2.560 74 S HA 0.071 4.541 4.470 0.001 0.000 0.284 74 S C 0.693 175.285 174.600 -0.012 0.000 1.327 74 S CA -0.540 57.667 58.200 0.012 0.000 1.055 74 S CB 0.822 64.031 63.200 0.016 0.000 0.868 74 S HN 0.713 nan 8.310 nan 0.000 0.506 75 D N 1.913 122.311 120.400 -0.003 0.000 2.219 75 D HA -0.097 4.543 4.640 0.001 0.000 0.205 75 D C 2.239 178.529 176.300 -0.017 0.000 0.970 75 D CA 1.631 55.625 54.000 -0.010 0.000 0.851 75 D CB -0.618 40.180 40.800 -0.002 0.000 0.943 75 D HN 0.744 nan 8.370 nan 0.000 0.488 76 S N -0.359 115.333 115.700 -0.014 0.000 2.368 76 S HA -0.150 4.320 4.470 0.001 0.000 0.225 76 S C 2.041 176.624 174.600 -0.029 0.000 1.030 76 S CA 1.471 59.661 58.200 -0.016 0.000 0.999 76 S CB -0.746 62.448 63.200 -0.010 0.000 0.844 76 S HN 0.114 nan 8.310 nan 0.000 0.459 77 T N 2.126 116.656 114.554 -0.040 0.000 2.737 77 T HA 0.022 4.373 4.350 0.001 0.000 0.265 77 T C 2.007 176.664 174.700 -0.070 0.000 1.038 77 T CA 1.234 63.296 62.100 -0.064 0.000 1.144 77 T CB -0.284 68.528 68.868 -0.093 0.000 0.866 77 T HN 0.414 nan 8.240 nan 0.000 0.434 78 R N 0.852 121.312 120.500 -0.066 0.000 2.096 78 R HA -0.120 4.221 4.340 0.001 0.000 0.240 78 R C 2.568 178.841 176.300 -0.045 0.000 1.139 78 R CA 1.304 57.368 56.100 -0.060 0.000 0.952 78 R CB -0.260 30.014 30.300 -0.045 0.000 0.854 78 R HN 0.312 nan 8.270 nan 0.000 0.436 79 E N 0.152 120.332 120.200 -0.034 0.000 2.118 79 E HA -0.152 4.198 4.350 0.001 0.000 0.195 79 E C 1.746 178.329 176.600 -0.027 0.000 0.992 79 E CA 1.578 57.964 56.400 -0.024 0.000 0.804 79 E CB -0.018 29.672 29.700 -0.017 0.000 0.741 79 E HN 0.265 nan 8.360 nan 0.000 0.458 80 T N 0.438 114.971 114.554 -0.035 0.000 2.746 80 T HA -0.093 4.257 4.350 0.001 0.000 0.267 80 T C 2.001 176.674 174.700 -0.044 0.000 1.039 80 T CA 1.233 63.311 62.100 -0.037 0.000 1.142 80 T CB -0.140 68.702 68.868 -0.043 0.000 0.866 80 T HN 0.005 nan 8.240 nan 0.000 0.444 81 V N 1.338 121.215 119.914 -0.061 0.000 2.427 81 V HA -0.080 4.041 4.120 0.001 0.000 0.248 81 V C 2.323 178.388 176.094 -0.049 0.000 1.051 81 V CA 1.176 63.431 62.300 -0.074 0.000 1.048 81 V CB -0.520 31.244 31.823 -0.098 0.000 0.666 81 V HN 0.326 nan 8.190 nan 0.000 0.456 82 L N 0.242 121.445 121.223 -0.033 0.000 2.044 82 L HA -0.088 4.252 4.340 0.001 0.000 0.205 82 L C 2.400 179.270 176.870 0.001 0.000 1.075 82 L CA 2.006 56.838 54.840 -0.013 0.000 0.747 82 L CB -0.808 41.244 42.059 -0.010 0.000 0.903 82 L HN 0.177 nan 8.230 nan 0.000 0.435 83 K N -0.732 119.666 120.400 -0.003 0.000 2.063 83 K HA -0.236 4.084 4.320 0.001 0.000 0.208 83 K C 2.058 178.669 176.600 0.018 0.000 1.048 83 K CA 1.986 58.276 56.287 0.006 0.000 0.928 83 K CB -0.091 32.409 32.500 -0.001 0.000 0.713 83 K HN 0.538 nan 8.250 nan 0.000 0.442 84 Q N 0.075 119.881 119.800 0.009 0.000 2.119 84 Q HA -0.074 4.266 4.340 0.001 0.000 0.201 84 Q C 2.153 178.190 176.000 0.062 0.000 0.972 84 Q CA 1.220 57.037 55.803 0.022 0.000 0.847 84 Q CB 0.039 28.770 28.738 -0.011 0.000 0.903 84 Q HN 0.379 nan 8.270 nan 0.000 0.433 85 I N 0.010 120.610 120.570 0.050 0.000 2.353 85 I HA -0.220 3.950 4.170 0.001 0.000 0.248 85 I C 2.321 178.520 176.117 0.137 0.000 1.119 85 I CA 0.879 62.239 61.300 0.100 0.000 1.417 85 I CB -0.146 37.889 38.000 0.059 0.000 1.078 85 I HN 0.122 nan 8.210 nan 0.000 0.421 86 R N 0.634 121.182 120.500 0.081 0.000 2.115 86 R HA -0.142 4.198 4.340 0.001 0.000 0.230 86 R C 2.083 178.419 176.300 0.060 0.000 1.111 86 R CA 1.127 57.265 56.100 0.063 0.000 0.976 86 R CB -0.103 30.218 30.300 0.035 0.000 0.870 86 R HN 0.431 nan 8.270 nan 0.000 0.445 87 E N -0.419 119.823 120.200 0.071 0.000 2.106 87 E HA -0.198 4.152 4.350 0.001 0.000 0.192 87 E C 1.564 178.215 176.600 0.085 0.000 0.984 87 E CA 0.944 57.381 56.400 0.061 0.000 0.806 87 E CB -0.064 29.673 29.700 0.062 0.000 0.750 87 E HN 0.235 nan 8.360 nan 0.000 0.458 88 F N 0.983 120.934 119.950 0.003 0.000 2.259 88 F HA -0.097 4.431 4.527 0.001 0.000 0.298 88 F C 1.989 177.792 175.800 0.005 0.000 1.088 88 F CA 0.567 58.572 58.000 0.007 0.000 1.358 88 F CB -0.023 38.992 39.000 0.024 0.000 1.040 88 F HN -0.055 nan 8.300 nan 0.000 0.505 89 L N 0.790 122.006 121.223 -0.011 0.000 2.046 89 L HA -0.169 4.172 4.340 0.001 0.000 0.208 89 L C 2.352 179.126 176.870 -0.159 0.000 1.077 89 L CA 2.022 56.805 54.840 -0.094 0.000 0.747 89 L CB -0.876 41.199 42.059 0.026 0.000 0.896 89 L HN 0.185 nan 8.230 nan 0.000 0.432 90 E N -0.059 120.081 120.200 -0.099 0.000 2.209 90 E HA -0.241 4.109 4.350 0.001 0.000 0.196 90 E C 1.937 178.454 176.600 -0.138 0.000 0.993 90 E CA 1.396 57.742 56.400 -0.090 0.000 0.819 90 E CB -0.108 29.563 29.700 -0.047 0.000 0.745 90 E HN 0.580 nan 8.360 nan 0.000 0.477 91 E N -0.493 119.580 120.200 -0.213 0.000 2.347 91 E HA -0.078 4.273 4.350 0.001 0.000 0.196 91 E C 1.429 177.861 176.600 -0.281 0.000 1.008 91 E CA 0.721 56.978 56.400 -0.237 0.000 0.852 91 E CB 0.017 29.546 29.700 -0.284 0.000 0.783 91 E HN 0.456 nan 8.360 nan 0.000 0.505 92 I N 0.086 120.458 120.570 -0.330 0.000 3.883 92 I HA -0.056 4.115 4.170 0.001 0.000 0.326 92 I C 1.469 177.477 176.117 -0.181 0.000 1.283 92 I CA 0.136 61.257 61.300 -0.299 0.000 1.161 92 I CB 0.622 38.401 38.000 -0.368 0.000 1.012 92 I HN -0.058 nan 8.210 nan 0.000 0.421 93 V N 0.369 120.199 119.914 -0.140 0.000 3.212 93 V HA 0.116 4.237 4.120 0.001 0.000 0.244 93 V C 0.084 176.132 176.094 -0.077 0.000 1.151 93 V CA 0.703 62.948 62.300 -0.091 0.000 1.119 93 V CB -0.202 31.580 31.823 -0.068 0.000 0.838 93 V HN 0.558 nan 8.190 nan 0.000 0.470 94 D N 0.000 120.350 120.400 -0.083 0.000 6.856 94 D HA 0.000 4.641 4.640 0.001 0.000 0.175 94 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 94 D CB 0.000 40.772 40.800 -0.048 0.000 0.688 94 D HN 0.000 nan 8.370 nan 0.000 0.683