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 3lay_1_E DATA FIRST_RESID 45 DATA SEQUENCE TTEQQATAQK IYDDYYTQTS ALRQQLISKR YEYNALLTAS SPDTAKINAV DATA SEQUENCE AKEMESLGQK LDEQRVKRDV AMAQAGIP 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 45 T HA 0.000 nan 4.350 nan 0.000 0.000 45 T C 0.000 174.703 174.700 0.005 0.000 0.000 45 T CA 0.000 62.103 62.100 0.005 0.000 0.000 45 T CB 0.000 68.873 68.868 0.008 0.000 0.000 46 T N -0.128 114.430 114.554 0.007 0.000 3.321 46 T HA 0.334 4.683 4.350 -0.000 0.000 0.251 46 T C 1.651 176.357 174.700 0.010 0.000 0.999 46 T CA 0.924 63.029 62.100 0.007 0.000 1.186 46 T CB -0.434 68.438 68.868 0.006 0.000 1.163 46 T HN 0.347 nan 8.240 nan 0.000 0.399 47 E N 1.222 121.427 120.200 0.010 0.000 2.204 47 E HA 0.038 4.388 4.350 -0.000 0.000 0.195 47 E C 2.831 179.440 176.600 0.015 0.000 0.990 47 E CA 1.593 58.001 56.400 0.012 0.000 0.821 47 E CB -0.739 28.967 29.700 0.010 0.000 0.750 47 E HN 0.865 nan 8.360 nan 0.000 0.477 48 Q N 0.004 119.814 119.800 0.015 0.000 2.331 48 Q HA -0.068 4.272 4.340 -0.000 0.000 0.203 48 Q C 1.917 177.932 176.000 0.025 0.000 0.944 48 Q CA 1.291 57.106 55.803 0.020 0.000 0.892 48 Q CB -0.726 28.022 28.738 0.017 0.000 0.983 48 Q HN 0.413 nan 8.270 nan 0.000 0.482 49 Q N -0.472 119.340 119.800 0.020 0.000 2.079 49 Q HA -0.014 4.326 4.340 -0.000 0.000 0.200 49 Q C 2.509 178.526 176.000 0.030 0.000 0.974 49 Q CA 1.962 57.777 55.803 0.021 0.000 0.840 49 Q CB -0.802 27.942 28.738 0.011 0.000 0.898 49 Q HN 1.001 nan 8.270 nan 0.000 0.430 50 A N 0.347 123.183 122.820 0.027 0.000 1.849 50 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 50 A C 2.423 180.035 177.584 0.046 0.000 1.202 50 A CA 2.574 54.630 52.037 0.033 0.000 0.629 50 A CB -1.606 17.410 19.000 0.026 0.000 0.834 50 A HN 0.660 nan 8.150 nan 0.000 0.447 51 T N 0.375 114.953 114.554 0.041 0.000 2.836 51 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 51 T C 1.902 176.642 174.700 0.067 0.000 1.080 51 T CA 1.712 63.839 62.100 0.045 0.000 1.128 51 T CB -0.446 68.442 68.868 0.033 0.000 0.839 51 T HN 0.668 nan 8.240 nan 0.000 0.507 52 A N 0.933 123.804 122.820 0.085 0.000 1.878 52 A HA -0.043 4.277 4.320 -0.000 0.000 0.213 52 A C 2.507 180.219 177.584 0.213 0.000 1.192 52 A CA 1.047 53.175 52.037 0.150 0.000 0.619 52 A CB -0.741 18.337 19.000 0.130 0.000 0.837 52 A HN 0.380 nan 8.150 nan 0.000 0.446 53 Q N -0.562 119.323 119.800 0.143 0.000 2.045 53 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 53 Q C 2.513 178.621 176.000 0.180 0.000 0.991 53 Q CA 2.187 58.085 55.803 0.158 0.000 0.851 53 Q CB -0.950 27.844 28.738 0.094 0.000 0.911 53 Q HN 0.796 nan 8.270 nan 0.000 0.418 54 K N 0.034 120.506 120.400 0.121 0.000 2.059 54 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 54 K C 2.070 178.728 176.600 0.096 0.000 1.050 54 K CA 1.836 58.179 56.287 0.094 0.000 0.927 54 K CB -0.911 31.626 32.500 0.062 0.000 0.714 54 K HN 0.628 nan 8.250 nan 0.000 0.447 55 I N -1.211 119.414 120.570 0.091 0.000 2.315 55 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 55 I C 2.272 178.384 176.117 -0.009 0.000 1.117 55 I CA 1.642 62.954 61.300 0.020 0.000 1.404 55 I CB -0.308 37.675 38.000 -0.028 0.000 1.071 55 I HN 0.283 nan 8.210 nan 0.000 0.419 56 Y N 1.135 121.459 120.300 0.041 0.000 2.242 56 Y HA -0.243 4.307 4.550 -0.000 0.000 0.291 56 Y C 2.297 178.300 175.900 0.172 0.000 1.137 56 Y CA 1.399 59.529 58.100 0.051 0.000 1.181 56 Y CB -0.293 38.254 38.460 0.145 0.000 0.989 56 Y HN 0.169 nan 8.280 nan 0.000 0.527 57 D N 0.103 120.709 120.400 0.344 0.000 2.092 57 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 57 D C 1.691 178.102 176.300 0.184 0.000 0.994 57 D CA 1.752 55.925 54.000 0.288 0.000 0.828 57 D CB -0.464 40.446 40.800 0.183 0.000 0.963 57 D HN 0.280 nan 8.370 nan 0.000 0.450 58 D N -0.633 119.832 120.400 0.108 0.000 2.104 58 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 58 D C 1.950 178.260 176.300 0.016 0.000 0.994 58 D CA 0.772 54.801 54.000 0.050 0.000 0.830 58 D CB -0.594 40.222 40.800 0.026 0.000 0.959 58 D HN 0.328 nan 8.370 nan 0.000 0.452 59 Y N 0.513 120.728 120.300 -0.141 0.000 2.097 59 Y HA -0.333 4.217 4.550 -0.000 0.000 0.282 59 Y C 2.141 177.929 175.900 -0.187 0.000 1.152 59 Y CA 1.590 59.542 58.100 -0.248 0.000 1.136 59 Y CB -0.695 37.477 38.460 -0.480 0.000 0.975 59 Y HN -0.059 nan 8.280 nan 0.000 0.498 60 Y N 0.376 120.641 120.300 -0.058 0.000 2.128 60 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 60 Y C 2.809 178.618 175.900 -0.151 0.000 1.154 60 Y CA 1.993 60.011 58.100 -0.137 0.000 1.149 60 Y CB -1.265 37.238 38.460 0.072 0.000 0.976 60 Y HN 0.115 nan 8.280 nan 0.000 0.505 61 T N -0.234 114.367 114.554 0.077 0.000 2.652 61 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 61 T C 1.814 176.489 174.700 -0.041 0.000 1.039 61 T CA 1.823 63.938 62.100 0.025 0.000 1.153 61 T CB -0.321 68.570 68.868 0.038 0.000 0.863 61 T HN 0.408 nan 8.240 nan 0.000 0.428 62 Q N -0.032 119.718 119.800 -0.084 0.000 2.224 62 Q HA -0.025 4.315 4.340 -0.000 0.000 0.203 62 Q C 1.816 177.735 176.000 -0.135 0.000 0.970 62 Q CA 1.082 56.829 55.803 -0.094 0.000 0.865 62 Q CB 0.037 28.727 28.738 -0.080 0.000 0.922 62 Q HN 0.381 nan 8.270 nan 0.000 0.445 63 T N -0.291 114.121 114.554 -0.238 0.000 3.086 63 T HA 0.091 4.441 4.350 -0.000 0.000 0.250 63 T C 1.609 176.225 174.700 -0.139 0.000 1.074 63 T CA 0.015 61.970 62.100 -0.241 0.000 0.988 63 T CB 0.279 68.859 68.868 -0.481 0.000 0.988 63 T HN 0.128 nan 8.240 nan 0.000 0.530 64 S N 2.479 118.129 115.700 -0.083 0.000 2.377 64 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 64 S C 2.615 177.201 174.600 -0.023 0.000 1.042 64 S CA 1.424 59.606 58.200 -0.029 0.000 1.086 64 S CB -0.728 62.467 63.200 -0.010 0.000 0.995 64 S HN 0.662 nan 8.310 nan 0.000 0.428 65 A N 1.549 124.355 122.820 -0.024 0.000 1.873 65 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 65 A C 2.135 179.709 177.584 -0.017 0.000 1.193 65 A CA 1.590 53.618 52.037 -0.015 0.000 0.629 65 A CB -0.928 18.063 19.000 -0.015 0.000 0.826 65 A HN 0.348 nan 8.150 nan 0.000 0.447 66 L N -0.503 120.701 121.223 -0.031 0.000 1.990 66 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 66 L C 2.617 179.474 176.870 -0.021 0.000 1.072 66 L CA 2.126 56.949 54.840 -0.028 0.000 0.755 66 L CB -1.111 40.923 42.059 -0.041 0.000 0.889 66 L HN 0.388 nan 8.230 nan 0.000 0.432 67 R N -1.224 119.261 120.500 -0.025 0.000 2.091 67 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 67 R C 2.289 178.587 176.300 -0.002 0.000 1.136 67 R CA 1.713 57.808 56.100 -0.009 0.000 0.959 67 R CB -0.313 29.989 30.300 0.003 0.000 0.856 67 R HN 0.494 nan 8.270 nan 0.000 0.437 68 Q N -0.001 119.801 119.800 0.003 0.000 2.084 68 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 68 Q C 2.092 178.104 176.000 0.019 0.000 0.978 68 Q CA 1.267 57.080 55.803 0.016 0.000 0.844 68 Q CB 0.174 28.924 28.738 0.019 0.000 0.898 68 Q HN 0.298 nan 8.270 nan 0.000 0.426 69 Q N 0.155 119.962 119.800 0.011 0.000 2.124 69 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 69 Q C 2.138 178.141 176.000 0.006 0.000 0.977 69 Q CA 0.835 56.647 55.803 0.015 0.000 0.850 69 Q CB -0.213 28.529 28.738 0.008 0.000 0.901 69 Q HN 0.323 nan 8.270 nan 0.000 0.429 70 L N 0.530 121.747 121.223 -0.010 0.000 2.046 70 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 70 L C 2.113 178.953 176.870 -0.050 0.000 1.077 70 L CA 1.433 56.256 54.840 -0.029 0.000 0.747 70 L CB -0.587 41.453 42.059 -0.032 0.000 0.896 70 L HN 0.134 nan 8.230 nan 0.000 0.432 71 I N -1.418 119.121 120.570 -0.051 0.000 2.179 71 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 71 I C 2.672 178.739 176.117 -0.084 0.000 1.088 71 I CA 1.568 62.797 61.300 -0.118 0.000 1.357 71 I CB -0.431 37.523 38.000 -0.076 0.000 1.051 71 I HN 0.335 nan 8.210 nan 0.000 0.409 72 S N 0.487 116.220 115.700 0.055 0.000 2.368 72 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 72 S C 2.128 176.802 174.600 0.124 0.000 1.030 72 S CA 1.340 59.634 58.200 0.157 0.000 0.999 72 S CB -0.066 63.203 63.200 0.116 0.000 0.844 72 S HN 0.198 nan 8.310 nan 0.000 0.459 73 K N 1.038 121.474 120.400 0.060 0.000 2.209 73 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 73 K C 2.246 178.892 176.600 0.077 0.000 1.048 73 K CA 0.915 57.240 56.287 0.063 0.000 0.940 73 K CB -0.411 32.105 32.500 0.027 0.000 0.729 73 K HN 0.440 nan 8.250 nan 0.000 0.451 74 R N -0.503 120.002 120.500 0.009 0.000 2.115 74 R HA -0.091 4.249 4.340 -0.000 0.000 0.226 74 R C 1.833 178.192 176.300 0.098 0.000 1.100 74 R CA 0.937 57.035 56.100 -0.003 0.000 0.980 74 R CB -0.085 30.135 30.300 -0.133 0.000 0.875 74 R HN 0.062 nan 8.270 nan 0.000 0.445 75 Y N 1.467 121.818 120.300 0.084 0.000 2.200 75 Y HA -0.172 4.378 4.550 -0.000 0.000 0.290 75 Y C 2.184 178.130 175.900 0.078 0.000 1.137 75 Y CA 1.747 59.890 58.100 0.073 0.000 1.163 75 Y CB -0.356 38.131 38.460 0.045 0.000 0.988 75 Y HN 0.291 nan 8.280 nan 0.000 0.518 76 E N -1.280 119.062 120.200 0.236 0.000 2.106 76 E HA -0.302 4.048 4.350 -0.000 0.000 0.192 76 E C 1.937 178.628 176.600 0.152 0.000 0.984 76 E CA 1.465 57.957 56.400 0.155 0.000 0.806 76 E CB -1.169 28.598 29.700 0.111 0.000 0.750 76 E HN 0.550 nan 8.360 nan 0.000 0.458 77 Y N 2.911 123.245 120.300 0.056 0.000 2.069 77 Y HA -0.300 4.250 4.550 -0.000 0.000 0.278 77 Y C 1.976 177.901 175.900 0.042 0.000 1.175 77 Y CA 2.257 60.379 58.100 0.036 0.000 1.134 77 Y CB -0.322 38.150 38.460 0.020 0.000 0.965 77 Y HN -0.016 nan 8.280 nan 0.000 0.498 78 N N 0.286 119.041 118.700 0.093 0.000 2.188 78 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 78 N C 2.000 177.498 175.510 -0.020 0.000 1.018 78 N CA 1.297 54.349 53.050 0.002 0.000 0.858 78 N CB -0.658 37.907 38.487 0.130 0.000 0.989 78 N HN 0.537 nan 8.380 nan 0.000 0.426 79 A N 1.505 124.344 122.820 0.032 0.000 1.908 79 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 79 A C 2.392 179.957 177.584 -0.031 0.000 1.181 79 A CA 0.980 53.023 52.037 0.010 0.000 0.627 79 A CB -0.725 18.292 19.000 0.027 0.000 0.818 79 A HN 0.201 nan 8.150 nan 0.000 0.445 80 L N -0.873 120.316 121.223 -0.056 0.000 2.093 80 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 80 L C 2.440 179.234 176.870 -0.128 0.000 1.085 80 L CA 0.835 55.626 54.840 -0.083 0.000 0.755 80 L CB -0.420 41.590 42.059 -0.083 0.000 0.904 80 L HN 0.362 nan 8.230 nan 0.000 0.435 81 L N -0.535 120.563 121.223 -0.207 0.000 2.201 81 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 81 L C 2.236 179.044 176.870 -0.103 0.000 1.105 81 L CA 1.518 56.240 54.840 -0.196 0.000 0.775 81 L CB -0.617 41.275 42.059 -0.278 0.000 0.913 81 L HN 0.413 nan 8.230 nan 0.000 0.440 82 T N -3.029 111.480 114.554 -0.075 0.000 3.122 82 T HA 0.394 4.744 4.350 -0.000 0.000 0.250 82 T C 0.766 175.446 174.700 -0.033 0.000 1.067 82 T CA 0.028 62.103 62.100 -0.043 0.000 0.966 82 T CB -0.074 68.778 68.868 -0.027 0.000 1.002 82 T HN 0.176 nan 8.240 nan 0.000 0.542 83 A N 2.092 124.888 122.820 -0.039 0.000 2.466 83 A HA 0.470 4.790 4.320 -0.000 0.000 0.238 83 A C 1.910 179.480 177.584 -0.023 0.000 1.074 83 A CA 0.128 52.148 52.037 -0.028 0.000 0.774 83 A CB 0.139 19.122 19.000 -0.029 0.000 1.015 83 A HN 0.526 nan 8.150 nan 0.000 0.498 84 S N 0.683 116.373 115.700 -0.017 0.000 2.402 84 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 84 S C 0.906 175.497 174.600 -0.014 0.000 1.030 84 S CA 1.320 59.512 58.200 -0.014 0.000 1.003 84 S CB -0.501 62.693 63.200 -0.011 0.000 0.813 84 S HN 1.990 nan 8.310 nan 0.000 0.477 85 S N 2.310 118.001 115.700 -0.015 0.000 2.774 85 S HA 0.569 5.039 4.470 -0.000 0.000 0.297 85 S C -3.146 171.443 174.600 -0.019 0.000 1.143 85 S CA -1.513 56.678 58.200 -0.015 0.000 1.090 85 S CB 1.356 64.550 63.200 -0.011 0.000 1.019 85 S HN 0.207 nan 8.310 nan 0.000 0.482 86 P HA 0.221 nan 4.420 nan 0.000 0.267 86 P C -0.987 176.299 177.300 -0.024 0.000 1.209 86 P CA 0.137 63.218 63.100 -0.033 0.000 0.763 86 P CB 0.492 32.168 31.700 -0.040 0.000 0.816 87 D N 2.498 122.884 120.400 -0.023 0.000 2.428 87 D HA 0.093 4.733 4.640 -0.000 0.000 0.221 87 D C 0.928 177.222 176.300 -0.010 0.000 1.123 87 D CA -0.284 53.708 54.000 -0.013 0.000 0.869 87 D CB 0.574 41.369 40.800 -0.008 0.000 1.032 87 D HN 0.127 nan 8.370 nan 0.000 0.506 88 T N 2.389 116.941 114.554 -0.005 0.000 2.699 88 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 88 T C 1.789 176.497 174.700 0.013 0.000 1.036 88 T CA 1.756 63.858 62.100 0.003 0.000 1.147 88 T CB -0.003 68.868 68.868 0.006 0.000 0.862 88 T HN 0.565 nan 8.240 nan 0.000 0.446 89 A N 1.595 124.422 122.820 0.012 0.000 1.877 89 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 89 A C 2.266 179.863 177.584 0.023 0.000 1.186 89 A CA 1.705 53.752 52.037 0.017 0.000 0.620 89 A CB -0.450 18.558 19.000 0.013 0.000 0.822 89 A HN 0.469 nan 8.150 nan 0.000 0.443 90 K N -0.453 119.958 120.400 0.019 0.000 2.057 90 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 90 K C 1.806 178.431 176.600 0.042 0.000 1.049 90 K CA 1.534 57.836 56.287 0.025 0.000 0.931 90 K CB -0.373 32.136 32.500 0.016 0.000 0.714 90 K HN 0.544 nan 8.250 nan 0.000 0.440 91 I N 1.610 122.200 120.570 0.033 0.000 2.179 91 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 91 I C 1.851 178.043 176.117 0.126 0.000 1.088 91 I CA 1.034 62.369 61.300 0.057 0.000 1.357 91 I CB -0.365 37.629 38.000 -0.010 0.000 1.051 91 I HN 0.203 nan 8.210 nan 0.000 0.409 92 N N 1.144 119.896 118.700 0.086 0.000 2.166 92 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 92 N C 1.894 177.446 175.510 0.070 0.000 1.019 92 N CA 1.547 54.646 53.050 0.082 0.000 0.856 92 N CB -0.326 38.192 38.487 0.052 0.000 0.993 92 N HN 0.368 nan 8.380 nan 0.000 0.426 93 A N 0.747 123.602 122.820 0.059 0.000 1.902 93 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 93 A C 2.504 180.122 177.584 0.057 0.000 1.181 93 A CA 1.329 53.395 52.037 0.047 0.000 0.623 93 A CB -0.711 18.312 19.000 0.038 0.000 0.818 93 A HN 0.110 nan 8.150 nan 0.000 0.443 94 V N -0.200 119.767 119.914 0.089 0.000 2.358 94 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 94 V C 3.032 179.172 176.094 0.077 0.000 1.047 94 V CA 1.728 64.091 62.300 0.104 0.000 1.035 94 V CB -1.243 30.682 31.823 0.170 0.000 0.658 94 V HN 0.609 nan 8.190 nan 0.000 0.452 95 A N -0.153 122.725 122.820 0.097 0.000 1.908 95 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 95 A C 2.293 179.861 177.584 -0.026 0.000 1.181 95 A CA 1.873 53.903 52.037 -0.012 0.000 0.627 95 A CB -0.429 18.593 19.000 0.036 0.000 0.818 95 A HN 0.513 nan 8.150 nan 0.000 0.445 96 K N -0.416 119.988 120.400 0.006 0.000 2.211 96 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 96 K C 1.776 178.371 176.600 -0.008 0.000 1.050 96 K CA 1.321 57.607 56.287 -0.003 0.000 0.945 96 K CB -0.127 32.378 32.500 0.007 0.000 0.732 96 K HN 0.649 nan 8.250 nan 0.000 0.451 97 E N 0.490 120.689 120.200 -0.001 0.000 2.152 97 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 97 E C 1.981 178.570 176.600 -0.019 0.000 0.983 97 E CA 0.880 57.279 56.400 -0.003 0.000 0.818 97 E CB 0.028 29.736 29.700 0.012 0.000 0.758 97 E HN 0.272 nan 8.360 nan 0.000 0.467 98 M N 0.380 119.955 119.600 -0.041 0.000 2.200 98 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 98 M C 2.045 178.309 176.300 -0.060 0.000 1.066 98 M CA 1.130 56.389 55.300 -0.068 0.000 1.127 98 M CB -0.118 32.401 32.600 -0.134 0.000 1.379 98 M HN 0.072 nan 8.290 nan 0.000 0.420 99 E N 0.298 120.466 120.200 -0.053 0.000 2.026 99 E HA -0.198 4.152 4.350 -0.000 0.000 0.206 99 E C 2.043 178.625 176.600 -0.029 0.000 1.028 99 E CA 1.982 58.358 56.400 -0.040 0.000 0.845 99 E CB -0.111 29.572 29.700 -0.029 0.000 0.772 99 E HN 0.380 nan 8.360 nan 0.000 0.462 100 S N 0.960 116.647 115.700 -0.021 0.000 2.378 100 S HA -0.223 4.247 4.470 -0.000 0.000 0.229 100 S C 2.085 176.675 174.600 -0.017 0.000 1.052 100 S CA 1.321 59.511 58.200 -0.016 0.000 1.084 100 S CB -0.447 62.746 63.200 -0.011 0.000 0.950 100 S HN 0.198 nan 8.310 nan 0.000 0.440 101 L N 0.871 122.082 121.223 -0.020 0.000 2.083 101 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 101 L C 2.791 179.649 176.870 -0.019 0.000 1.083 101 L CA 1.194 56.023 54.840 -0.019 0.000 0.752 101 L CB -1.136 40.911 42.059 -0.021 0.000 0.899 101 L HN 0.441 nan 8.230 nan 0.000 0.433 102 G N -0.827 107.958 108.800 -0.025 0.000 2.418 102 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 102 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 102 G C 1.516 176.408 174.900 -0.014 0.000 1.158 102 G CA 0.646 45.733 45.100 -0.022 0.000 0.771 102 G HN 0.418 nan 8.290 nan 0.000 0.545 103 Q N 0.220 120.011 119.800 -0.016 0.000 2.170 103 Q HA -0.070 4.270 4.340 -0.000 0.000 0.203 103 Q C 2.302 178.297 176.000 -0.008 0.000 0.976 103 Q CA 1.264 57.060 55.803 -0.012 0.000 0.858 103 Q CB -0.107 28.623 28.738 -0.013 0.000 0.907 103 Q HN 0.449 nan 8.270 nan 0.000 0.433 104 K N 0.005 120.400 120.400 -0.009 0.000 2.167 104 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 104 K C 2.108 178.707 176.600 -0.002 0.000 1.052 104 K CA 0.632 56.914 56.287 -0.008 0.000 0.956 104 K CB 0.086 32.578 32.500 -0.013 0.000 0.735 104 K HN 0.218 nan 8.250 nan 0.000 0.451 105 L N 1.167 122.392 121.223 0.004 0.000 2.056 105 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 105 L C 1.668 178.570 176.870 0.054 0.000 1.078 105 L CA 1.168 56.025 54.840 0.028 0.000 0.749 105 L CB -0.235 41.843 42.059 0.033 0.000 0.901 105 L HN 0.172 nan 8.230 nan 0.000 0.433 106 D N -0.303 120.112 120.400 0.026 0.000 2.117 106 D HA -0.248 4.392 4.640 -0.000 0.000 0.197 106 D C 1.953 178.258 176.300 0.008 0.000 0.987 106 D CA 1.114 55.122 54.000 0.014 0.000 0.829 106 D CB -0.051 40.748 40.800 -0.001 0.000 0.961 106 D HN 0.338 nan 8.370 nan 0.000 0.460 107 E N -0.058 120.145 120.200 0.006 0.000 2.265 107 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 107 E C 1.598 178.201 176.600 0.006 0.000 0.996 107 E CA 0.771 57.170 56.400 -0.001 0.000 0.832 107 E CB 0.267 29.964 29.700 -0.004 0.000 0.756 107 E HN 0.178 nan 8.360 nan 0.000 0.491 108 Q N -0.544 119.276 119.800 0.034 0.000 2.373 108 Q HA 0.057 4.397 4.340 -0.000 0.000 0.210 108 Q C 1.958 178.010 176.000 0.087 0.000 0.913 108 Q CA 0.325 56.167 55.803 0.065 0.000 0.911 108 Q CB 0.117 28.906 28.738 0.084 0.000 1.040 108 Q HN 0.242 nan 8.270 nan 0.000 0.521 109 R N 0.141 120.680 120.500 0.065 0.000 2.115 109 R HA -0.040 4.300 4.340 -0.000 0.000 0.230 109 R C 2.261 178.473 176.300 -0.146 0.000 1.111 109 R CA 0.977 57.008 56.100 -0.114 0.000 0.976 109 R CB -0.081 30.164 30.300 -0.091 0.000 0.870 109 R HN 0.017 nan 8.270 nan 0.000 0.445 110 V N 1.215 121.085 119.914 -0.075 0.000 2.379 110 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 110 V C 2.006 178.056 176.094 -0.075 0.000 1.044 110 V CA 1.588 63.846 62.300 -0.071 0.000 1.036 110 V CB -0.338 31.459 31.823 -0.043 0.000 0.664 110 V HN 0.263 nan 8.190 nan 0.000 0.453 111 K N -0.096 120.270 120.400 -0.057 0.000 2.152 111 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 111 K C 2.391 178.935 176.600 -0.094 0.000 1.048 111 K CA 1.445 57.699 56.287 -0.056 0.000 0.933 111 K CB -0.206 32.275 32.500 -0.032 0.000 0.721 111 K HN 0.327 nan 8.250 nan 0.000 0.447 112 R N 1.201 121.612 120.500 -0.148 0.000 2.057 112 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 112 R C 1.444 177.598 176.300 -0.244 0.000 1.136 112 R CA 1.845 57.791 56.100 -0.258 0.000 0.952 112 R CB -0.112 29.895 30.300 -0.487 0.000 0.848 112 R HN 0.090 nan 8.270 nan 0.000 0.430 113 D N 0.192 120.460 120.400 -0.221 0.000 2.133 113 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 113 D C 1.927 178.165 176.300 -0.103 0.000 0.997 113 D CA 1.188 55.096 54.000 -0.155 0.000 0.840 113 D CB -0.172 40.556 40.800 -0.120 0.000 0.947 113 D HN 0.106 nan 8.370 nan 0.000 0.452 114 V N 1.155 121.015 119.914 -0.090 0.000 2.358 114 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 114 V C 2.498 178.557 176.094 -0.058 0.000 1.047 114 V CA 1.636 63.899 62.300 -0.061 0.000 1.035 114 V CB -0.682 31.112 31.823 -0.049 0.000 0.658 114 V HN 0.189 nan 8.190 nan 0.000 0.452 115 A N -0.441 122.335 122.820 -0.073 0.000 1.908 115 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 115 A C 2.247 179.801 177.584 -0.050 0.000 1.181 115 A CA 2.076 54.078 52.037 -0.059 0.000 0.627 115 A CB -0.446 18.511 19.000 -0.071 0.000 0.818 115 A HN 0.411 nan 8.150 nan 0.000 0.445 116 M N -0.499 119.061 119.600 -0.066 0.000 2.065 116 M HA -0.167 4.313 4.480 -0.000 0.000 0.259 116 M C 2.625 178.913 176.300 -0.020 0.000 1.071 116 M CA 1.841 57.120 55.300 -0.035 0.000 1.109 116 M CB -1.566 31.012 32.600 -0.038 0.000 1.313 116 M HN 0.480 nan 8.290 nan 0.000 0.408 117 A N -0.270 122.534 122.820 -0.027 0.000 1.948 117 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 117 A C 2.084 179.659 177.584 -0.015 0.000 1.177 117 A CA 1.909 53.935 52.037 -0.018 0.000 0.636 117 A CB -0.847 18.139 19.000 -0.023 0.000 0.815 117 A HN 0.655 nan 8.150 nan 0.000 0.449 118 Q N -1.160 118.629 119.800 -0.018 0.000 2.172 118 Q HA 0.015 4.355 4.340 -0.000 0.000 0.200 118 Q C 2.234 178.229 176.000 -0.009 0.000 0.964 118 Q CA 0.986 56.781 55.803 -0.014 0.000 0.855 118 Q CB -0.297 28.431 28.738 -0.016 0.000 0.918 118 Q HN 0.692 nan 8.270 nan 0.000 0.444 119 A N 0.356 123.172 122.820 -0.008 0.000 2.216 119 A HA 0.097 4.417 4.320 -0.000 0.000 0.214 119 A C 1.312 178.897 177.584 0.002 0.000 1.160 119 A CA 0.892 52.929 52.037 -0.001 0.000 0.725 119 A CB -0.711 18.291 19.000 0.004 0.000 0.784 119 A HN 0.453 nan 8.150 nan 0.000 0.472 120 G N -0.621 108.179 108.800 -0.001 0.000 2.324 120 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.292 120 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.292 120 G C -0.216 174.687 174.900 0.005 0.000 1.079 120 G CA 0.353 45.453 45.100 0.001 0.000 1.026 120 G HN 0.524 nan 8.290 nan 0.000 0.506 121 I N 0.534 121.108 120.570 0.007 0.000 2.406 121 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 121 I C -1.038 175.088 176.117 0.014 0.000 0.999 121 I CA -2.169 59.140 61.300 0.014 0.000 1.124 121 I CB 1.433 39.449 38.000 0.026 0.000 1.289 121 I HN -0.004 nan 8.210 nan 0.000 0.441 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.106 63.100 0.010 0.000 0.800 122 P CB 0.000 31.706 31.700 0.009 0.000 0.726