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 2egk_1_A DATA FIRST_RESID 97 DATA SEQUENCE QRKVLTLEKG DNQTFGFEIQ TYGLXXXXXX XXXXVTFVAR VHESSPAQLA DATA SEQUENCE GLTPGDTIAS VNGLNVEGIR HREIVDIIKA SGNVLRLETL YGTEESQL 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 97 Q HA 0.000 nan 4.340 nan 0.000 0.214 97 Q C 0.000 176.010 176.000 0.017 0.000 1.003 97 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 97 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 98 R N 1.228 121.739 120.500 0.018 0.000 2.574 98 R HA 0.908 5.248 4.340 -0.000 0.000 0.266 98 R C 0.467 176.776 176.300 0.015 0.000 1.157 98 R CA 0.417 56.531 56.100 0.023 0.000 1.187 98 R CB 0.091 30.404 30.300 0.022 0.000 1.179 98 R HN 1.315 nan 8.270 nan 0.000 0.600 99 K N 0.136 120.547 120.400 0.017 0.000 2.613 99 K HA 0.557 4.877 4.320 -0.000 0.000 0.248 99 K C -1.254 175.348 176.600 0.004 0.000 0.959 99 K CA -0.754 55.536 56.287 0.006 0.000 0.855 99 K CB 1.541 34.043 32.500 0.004 0.000 1.143 99 K HN 0.237 nan 8.250 nan 0.000 0.437 100 V N 4.315 124.228 119.914 -0.002 0.000 3.214 100 V HA 0.509 4.629 4.120 -0.000 0.000 0.306 100 V C 0.157 176.244 176.094 -0.011 0.000 1.078 100 V CA -0.553 61.744 62.300 -0.006 0.000 1.077 100 V CB 0.989 32.810 31.823 -0.003 0.000 1.121 100 V HN 0.886 nan 8.190 nan 0.000 0.468 101 L N 0.193 121.405 121.223 -0.017 0.000 2.940 101 L HA 0.649 4.989 4.340 -0.000 0.000 0.247 101 L C -0.940 175.916 176.870 -0.024 0.000 0.970 101 L CA -0.782 54.047 54.840 -0.019 0.000 1.003 101 L CB 1.904 43.946 42.059 -0.027 0.000 1.552 101 L HN 0.669 nan 8.230 nan 0.000 0.432 102 T N 0.328 114.878 114.554 -0.007 0.000 2.829 102 T HA 0.789 5.139 4.350 -0.000 0.000 0.280 102 T C -0.667 174.055 174.700 0.036 0.000 0.999 102 T CA -0.692 61.411 62.100 0.005 0.000 0.983 102 T CB 1.908 70.790 68.868 0.023 0.000 0.968 102 T HN 0.465 nan 8.240 nan 0.000 0.446 103 L N 2.631 123.887 121.223 0.055 0.000 2.295 103 L HA 0.483 4.823 4.340 -0.000 0.000 0.285 103 L C 0.452 177.565 176.870 0.406 0.000 1.035 103 L CA -0.301 54.658 54.840 0.199 0.000 0.806 103 L CB 1.263 43.420 42.059 0.163 0.000 1.214 103 L HN 0.689 nan 8.230 nan 0.000 0.426 104 E N 3.571 123.954 120.200 0.306 0.000 2.151 104 E HA 0.412 4.762 4.350 -0.000 0.000 0.275 104 E C -0.760 175.896 176.600 0.093 0.000 0.936 104 E CA -0.620 55.902 56.400 0.204 0.000 0.777 104 E CB 2.334 32.096 29.700 0.103 0.000 1.108 104 E HN 0.522 nan 8.360 nan 0.000 0.401 105 K N 0.219 120.556 120.400 -0.105 0.000 2.340 105 K HA 0.661 4.981 4.320 -0.000 0.000 0.244 105 K C 0.189 176.670 176.600 -0.199 0.000 0.973 105 K CA -0.928 55.162 56.287 -0.329 0.000 0.828 105 K CB 1.598 33.508 32.500 -0.983 0.000 1.226 105 K HN 0.399 nan 8.250 nan 0.000 0.437 106 G N 0.252 108.954 108.800 -0.164 0.000 2.599 106 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.264 106 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.264 106 G C 0.014 174.844 174.900 -0.117 0.000 1.200 106 G CA -0.329 44.709 45.100 -0.102 0.000 0.896 106 G HN 0.926 nan 8.290 nan 0.000 0.536 107 D N -0.328 120.027 120.400 -0.075 0.000 2.077 107 D HA -0.143 4.496 4.640 -0.000 0.000 0.193 107 D C 1.542 177.799 176.300 -0.072 0.000 0.989 107 D CA 0.941 54.901 54.000 -0.066 0.000 0.831 107 D CB 0.110 40.886 40.800 -0.040 0.000 0.979 107 D HN 0.341 nan 8.370 nan 0.000 0.449 108 N N 0.764 119.428 118.700 -0.059 0.000 2.461 108 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 108 N C 0.517 175.988 175.510 -0.065 0.000 1.134 108 N CA 0.167 53.185 53.050 -0.054 0.000 0.878 108 N CB 0.546 39.010 38.487 -0.039 0.000 0.972 108 N HN 0.585 nan 8.380 nan 0.000 0.456 109 Q N 0.026 119.773 119.800 -0.088 0.000 2.166 109 Q HA 0.418 4.758 4.340 -0.000 0.000 0.226 109 Q C 0.008 175.923 176.000 -0.141 0.000 0.989 109 Q CA -0.733 55.013 55.803 -0.094 0.000 0.966 109 Q CB 0.865 29.551 28.738 -0.086 0.000 1.173 109 Q HN -0.032 nan 8.270 nan 0.000 0.509 110 T N -3.161 111.323 114.554 -0.116 0.000 2.927 110 T HA 0.412 4.762 4.350 -0.000 0.000 0.286 110 T C 0.196 174.832 174.700 -0.106 0.000 1.040 110 T CA -0.759 61.267 62.100 -0.122 0.000 1.010 110 T CB 0.444 69.302 68.868 -0.016 0.000 1.177 110 T HN 0.493 nan 8.240 nan 0.000 0.546 111 F N 0.908 120.925 119.950 0.110 0.000 2.365 111 F HA 0.250 4.777 4.527 -0.000 0.000 0.300 111 F C 2.348 178.346 175.800 0.330 0.000 1.090 111 F CA 1.211 59.356 58.000 0.242 0.000 1.408 111 F CB -0.642 38.602 39.000 0.406 0.000 1.060 111 F HN 1.051 nan 8.300 nan 0.000 0.534 112 G N -0.084 108.967 108.800 0.418 0.000 2.132 112 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.234 112 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.234 112 G C 0.038 175.300 174.900 0.604 0.000 0.989 112 G CA 0.128 45.504 45.100 0.461 0.000 0.676 112 G HN 0.395 nan 8.290 nan 0.000 0.522 113 F N -0.968 119.115 119.950 0.222 0.000 2.631 113 F HA 0.939 5.466 4.527 -0.000 0.000 0.328 113 F C -0.318 175.530 175.800 0.080 0.000 1.067 113 F CA -2.201 55.844 58.000 0.076 0.000 0.969 113 F CB 1.325 40.347 39.000 0.037 0.000 1.332 113 F HN 0.143 nan 8.300 nan 0.000 0.490 114 E N 1.247 121.517 120.200 0.116 0.000 2.320 114 E HA 0.766 5.116 4.350 -0.000 0.000 0.264 114 E C -1.466 175.164 176.600 0.051 0.000 0.923 114 E CA -1.061 55.345 56.400 0.011 0.000 0.796 114 E CB 2.995 32.712 29.700 0.029 0.000 1.262 114 E HN 0.837 nan 8.360 nan 0.000 0.428 115 I N -1.717 118.837 120.570 -0.027 0.000 3.095 115 I HA 0.504 4.674 4.170 -0.000 0.000 0.310 115 I C -1.568 174.381 176.117 -0.281 0.000 1.196 115 I CA -0.817 60.425 61.300 -0.097 0.000 0.985 115 I CB 2.451 40.446 38.000 -0.008 0.000 1.250 115 I HN 0.389 nan 8.210 nan 0.000 0.446 116 Q N 2.173 121.631 119.800 -0.571 0.000 2.271 116 Q HA 0.426 4.766 4.340 -0.000 0.000 0.268 116 Q C -1.355 174.255 176.000 -0.651 0.000 1.021 116 Q CA -0.722 54.682 55.803 -0.664 0.000 0.802 116 Q CB 2.900 31.244 28.738 -0.658 0.000 1.282 116 Q HN 0.777 nan 8.270 nan 0.000 0.431 117 T N 1.797 116.097 114.554 -0.424 0.000 2.918 117 T HA 0.555 4.905 4.350 -0.000 0.000 0.283 117 T C -1.052 173.646 174.700 -0.004 0.000 1.001 117 T CA -0.320 61.681 62.100 -0.166 0.000 1.041 117 T CB 0.632 69.453 68.868 -0.079 0.000 1.028 117 T HN 0.508 nan 8.240 nan 0.000 0.511 118 Y N -0.325 119.945 120.300 -0.050 0.000 2.480 118 Y HA 0.548 5.098 4.550 -0.000 0.000 0.329 118 Y C 0.041 175.958 175.900 0.029 0.000 1.127 118 Y CA -0.937 57.168 58.100 0.009 0.000 1.037 118 Y CB 0.587 39.104 38.460 0.094 0.000 1.320 118 Y HN 0.756 nan 8.280 nan 0.000 0.446 119 G N 3.939 112.483 108.800 -0.426 0.000 2.803 119 G HA2 0.524 4.484 3.960 -0.000 0.000 0.177 119 G HA3 0.524 4.484 3.960 -0.000 0.000 0.177 119 G C -0.843 173.581 174.900 -0.794 0.000 1.629 119 G CA -0.069 44.752 45.100 -0.464 0.000 1.077 119 G HN 0.803 nan 8.290 nan 0.000 0.556 132 T N 6.756 121.375 114.554 0.110 0.000 2.886 132 T HA 0.887 5.237 4.350 -0.000 0.000 0.292 132 T C -0.897 173.839 174.700 0.060 0.000 1.012 132 T CA -0.149 61.945 62.100 -0.010 0.000 0.982 132 T CB 1.362 70.221 68.868 -0.016 0.000 1.018 132 T HN 1.078 nan 8.240 nan 0.000 0.451 133 F N -0.560 119.422 119.950 0.054 0.000 2.706 133 F HA 0.852 5.379 4.527 -0.000 0.000 0.328 133 F C -1.040 174.789 175.800 0.050 0.000 1.123 133 F CA -1.717 56.304 58.000 0.037 0.000 0.978 133 F CB 0.419 39.420 39.000 0.002 0.000 1.404 133 F HN 0.241 nan 8.300 nan 0.000 0.497 134 V N 2.099 122.212 119.914 0.332 0.000 2.427 134 V HA 0.463 4.583 4.120 -0.000 0.000 0.268 134 V C 0.817 177.119 176.094 0.346 0.000 1.046 134 V CA 0.391 62.837 62.300 0.243 0.000 0.970 134 V CB 0.053 31.963 31.823 0.145 0.000 1.001 134 V HN 1.074 nan 8.190 nan 0.000 0.476 135 A N 5.297 128.234 122.820 0.194 0.000 1.997 135 A HA 0.303 4.623 4.320 -0.000 0.000 0.212 135 A C 1.104 178.750 177.584 0.104 0.000 1.178 135 A CA 0.538 52.705 52.037 0.217 0.000 0.698 135 A CB 0.221 19.268 19.000 0.079 0.000 0.842 135 A HN 0.720 nan 8.150 nan 0.000 0.458 136 R N -2.279 118.255 120.500 0.057 0.000 2.692 136 R HA 0.561 4.901 4.340 -0.000 0.000 0.269 136 R C -2.447 173.804 176.300 -0.082 0.000 1.030 136 R CA -0.372 55.709 56.100 -0.031 0.000 0.882 136 R CB 1.775 32.027 30.300 -0.079 0.000 1.250 136 R HN 0.023 nan 8.270 nan 0.000 0.465 137 V N 3.183 123.005 119.914 -0.153 0.000 2.760 137 V HA 0.441 4.561 4.120 -0.000 0.000 0.309 137 V C -0.718 175.264 176.094 -0.187 0.000 1.077 137 V CA -0.851 61.368 62.300 -0.135 0.000 0.910 137 V CB 1.981 33.788 31.823 -0.026 0.000 1.008 137 V HN 0.744 nan 8.190 nan 0.000 0.424 138 H N 2.360 121.497 119.070 0.112 0.000 2.488 138 H HA 0.427 4.983 4.556 -0.000 0.000 0.347 138 H C -0.264 175.104 175.328 0.066 0.000 1.174 138 H CA -0.700 55.396 56.048 0.080 0.000 1.307 138 H CB 1.257 31.067 29.762 0.080 0.000 1.517 138 H HN 0.545 nan 8.280 nan 0.000 0.554 139 E N 0.679 120.986 120.200 0.177 0.000 2.392 139 E HA -0.007 4.342 4.350 -0.000 0.000 0.264 139 E C 0.494 177.151 176.600 0.096 0.000 1.024 139 E CA 0.022 56.486 56.400 0.106 0.000 0.903 139 E CB 0.681 30.428 29.700 0.078 0.000 0.963 139 E HN 0.670 nan 8.360 nan 0.000 0.432 140 S N -0.179 115.564 115.700 0.073 0.000 3.270 140 S HA -0.229 4.241 4.470 -0.000 0.000 0.293 140 S C 0.660 175.305 174.600 0.075 0.000 1.278 140 S CA 1.237 59.474 58.200 0.061 0.000 1.038 140 S CB -1.717 61.511 63.200 0.046 0.000 1.218 140 S HN 0.740 nan 8.310 nan 0.000 0.659 141 S N 1.430 117.195 115.700 0.108 0.000 2.606 141 S HA 0.384 4.854 4.470 -0.000 0.000 0.257 141 S C -1.251 173.425 174.600 0.125 0.000 1.327 141 S CA -0.789 57.493 58.200 0.138 0.000 0.984 141 S CB 0.586 63.916 63.200 0.218 0.000 0.941 141 S HN 0.041 nan 8.310 nan 0.000 0.576 142 P HA 0.100 nan 4.420 nan 0.000 0.216 142 P C 1.542 178.944 177.300 0.171 0.000 1.153 142 P CA 1.746 64.948 63.100 0.171 0.000 0.844 142 P CB -0.269 31.565 31.700 0.224 0.000 0.787 143 A N -0.249 122.687 122.820 0.193 0.000 1.969 143 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 143 A C 2.365 179.937 177.584 -0.020 0.000 1.169 143 A CA 1.556 53.595 52.037 0.004 0.000 0.635 143 A CB -1.278 17.646 19.000 -0.127 0.000 0.810 143 A HN 0.196 nan 8.150 nan 0.000 0.445 144 Q N -0.631 119.194 119.800 0.043 0.000 1.990 144 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 144 Q C 1.902 177.916 176.000 0.023 0.000 0.980 144 Q CA 1.219 57.039 55.803 0.028 0.000 0.832 144 Q CB -0.214 28.556 28.738 0.052 0.000 0.897 144 Q HN 0.431 nan 8.270 nan 0.000 0.427 145 L N 0.876 122.123 121.223 0.039 0.000 2.013 145 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 145 L C 2.556 179.440 176.870 0.022 0.000 1.073 145 L CA 2.103 56.963 54.840 0.033 0.000 0.753 145 L CB -1.833 40.252 42.059 0.043 0.000 0.890 145 L HN 0.426 nan 8.230 nan 0.000 0.432 146 A N -0.916 121.919 122.820 0.024 0.000 2.131 146 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 146 A C 1.778 179.351 177.584 -0.019 0.000 1.158 146 A CA 1.457 53.498 52.037 0.005 0.000 0.665 146 A CB -0.718 18.280 19.000 -0.003 0.000 0.795 146 A HN 0.705 nan 8.150 nan 0.000 0.460 147 G N -2.112 106.677 108.800 -0.018 0.000 2.132 147 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.234 147 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.234 147 G C 0.054 174.934 174.900 -0.033 0.000 0.989 147 G CA 0.160 45.250 45.100 -0.017 0.000 0.676 147 G HN 0.474 nan 8.290 nan 0.000 0.522 148 L N 0.800 121.972 121.223 -0.085 0.000 2.426 148 L HA 0.499 4.839 4.340 -0.000 0.000 0.271 148 L C 0.606 177.438 176.870 -0.064 0.000 1.169 148 L CA 0.518 55.279 54.840 -0.131 0.000 0.836 148 L CB 1.101 42.963 42.059 -0.328 0.000 1.112 148 L HN 0.202 nan 8.230 nan 0.000 0.465 149 T N 4.414 118.952 114.554 -0.027 0.000 2.893 149 T HA 0.421 4.771 4.350 -0.000 0.000 0.291 149 T C -2.492 172.191 174.700 -0.029 0.000 1.028 149 T CA -1.238 60.864 62.100 0.003 0.000 0.995 149 T CB 2.251 71.176 68.868 0.095 0.000 1.051 149 T HN 0.302 nan 8.240 nan 0.000 0.470 150 P HA 0.288 nan 4.420 nan 0.000 0.269 150 P C 0.902 178.135 177.300 -0.112 0.000 1.209 150 P CA 0.836 63.922 63.100 -0.024 0.000 0.776 150 P CB 0.493 32.179 31.700 -0.023 0.000 0.876 151 G N 1.506 110.250 108.800 -0.094 0.000 2.241 151 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.244 151 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.244 151 G C -0.173 174.601 174.900 -0.209 0.000 0.998 151 G CA -0.280 44.658 45.100 -0.270 0.000 0.621 151 G HN 0.517 nan 8.290 nan 0.000 0.519 152 D N 1.798 122.138 120.400 -0.100 0.000 2.383 152 D HA 0.475 5.115 4.640 -0.000 0.000 0.252 152 D C 0.504 176.853 176.300 0.083 0.000 1.166 152 D CA 0.602 54.578 54.000 -0.040 0.000 0.879 152 D CB 1.148 41.938 40.800 -0.015 0.000 1.164 152 D HN 0.090 nan 8.370 nan 0.000 0.462 153 T N 2.425 117.024 114.554 0.076 0.000 2.856 153 T HA 0.365 4.715 4.350 -0.000 0.000 0.292 153 T C 0.393 175.144 174.700 0.085 0.000 0.980 153 T CA -0.485 61.690 62.100 0.125 0.000 1.091 153 T CB 0.451 69.383 68.868 0.107 0.000 0.936 153 T HN 0.089 nan 8.240 nan 0.000 0.503 154 I N 2.950 123.574 120.570 0.089 0.000 2.297 154 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 154 I C 1.133 177.282 176.117 0.052 0.000 1.033 154 I CA -0.294 61.041 61.300 0.059 0.000 1.253 154 I CB 0.951 38.990 38.000 0.064 0.000 1.396 154 I HN 0.749 nan 8.210 nan 0.000 0.476 155 A N 4.456 127.300 122.820 0.039 0.000 1.970 155 A HA 0.265 4.585 4.320 -0.000 0.000 0.216 155 A C 0.802 178.401 177.584 0.025 0.000 1.170 155 A CA 1.127 53.183 52.037 0.033 0.000 0.645 155 A CB -0.146 18.871 19.000 0.028 0.000 0.816 155 A HN 0.743 nan 8.150 nan 0.000 0.447 156 S N -2.037 113.675 115.700 0.020 0.000 2.556 156 S HA 0.490 4.960 4.470 -0.000 0.000 0.280 156 S C -1.257 173.348 174.600 0.007 0.000 1.141 156 S CA -0.656 57.552 58.200 0.014 0.000 0.883 156 S CB 1.203 64.409 63.200 0.011 0.000 1.103 156 S HN 0.446 nan 8.310 nan 0.000 0.453 157 V N 3.062 122.979 119.914 0.005 0.000 2.357 157 V HA 0.509 4.629 4.120 -0.000 0.000 0.284 157 V C -0.293 175.799 176.094 -0.003 0.000 1.018 157 V CA -0.818 61.480 62.300 -0.003 0.000 0.841 157 V CB 0.509 32.329 31.823 -0.005 0.000 0.991 157 V HN 1.041 nan 8.190 nan 0.000 0.437 158 N N 4.560 123.257 118.700 -0.004 0.000 2.608 158 N HA -0.224 4.516 4.740 -0.000 0.000 0.273 158 N C 1.203 176.715 175.510 0.003 0.000 1.133 158 N CA 1.169 54.220 53.050 0.001 0.000 0.726 158 N CB -1.004 37.485 38.487 0.004 0.000 0.890 158 N HN 1.417 nan 8.380 nan 0.000 0.548 159 G N 0.479 109.281 108.800 0.003 0.000 4.843 159 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.229 159 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.229 159 G C 0.360 175.263 174.900 0.005 0.000 1.384 159 G CA 0.605 45.708 45.100 0.005 0.000 1.133 159 G HN 0.579 nan 8.290 nan 0.000 0.741 160 L N 2.117 123.342 121.223 0.005 0.000 2.908 160 L HA -0.066 4.274 4.340 -0.000 0.000 0.288 160 L C 0.704 177.578 176.870 0.006 0.000 1.067 160 L CA 0.173 55.016 54.840 0.005 0.000 1.021 160 L CB -0.759 41.301 42.059 0.003 0.000 1.453 160 L HN 0.422 nan 8.230 nan 0.000 0.448 161 N N 2.205 120.909 118.700 0.008 0.000 2.475 161 N HA 0.104 4.844 4.740 -0.000 0.000 0.267 161 N C 0.953 176.470 175.510 0.012 0.000 1.169 161 N CA -0.340 52.716 53.050 0.011 0.000 0.947 161 N CB 1.575 40.069 38.487 0.010 0.000 1.061 161 N HN 0.526 nan 8.380 nan 0.000 0.466 162 V N -0.332 119.592 119.914 0.016 0.000 3.660 162 V HA 0.115 4.235 4.120 -0.000 0.000 0.276 162 V C 0.499 176.607 176.094 0.023 0.000 1.317 162 V CA 0.085 62.396 62.300 0.019 0.000 1.097 162 V CB -0.332 31.505 31.823 0.023 0.000 0.863 162 V HN 0.532 nan 8.190 nan 0.000 0.438 163 E N 1.997 122.211 120.200 0.024 0.000 2.395 163 E HA 0.328 4.678 4.350 -0.000 0.000 0.237 163 E C 1.263 177.874 176.600 0.018 0.000 1.254 163 E CA 0.914 57.330 56.400 0.026 0.000 0.965 163 E CB -0.590 29.124 29.700 0.024 0.000 1.068 163 E HN 0.782 nan 8.360 nan 0.000 0.471 164 G N 2.953 111.764 108.800 0.018 0.000 3.033 164 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.196 164 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.196 164 G C 0.451 175.356 174.900 0.007 0.000 1.078 164 G CA -0.461 44.643 45.100 0.007 0.000 0.805 164 G HN 0.428 nan 8.290 nan 0.000 0.472 165 I N 2.310 122.887 120.570 0.012 0.000 3.185 165 I HA 0.018 4.188 4.170 -0.000 0.000 0.300 165 I C 1.396 177.525 176.117 0.021 0.000 1.245 165 I CA 0.072 61.379 61.300 0.012 0.000 1.413 165 I CB 0.213 38.220 38.000 0.011 0.000 1.324 165 I HN 0.197 nan 8.210 nan 0.000 0.588 166 R N 4.231 124.743 120.500 0.020 0.000 2.594 166 R HA 0.035 4.375 4.340 -0.000 0.000 0.272 166 R C 1.147 177.487 176.300 0.066 0.000 1.074 166 R CA 0.081 56.203 56.100 0.037 0.000 1.105 166 R CB 0.409 30.721 30.300 0.021 0.000 1.008 166 R HN 0.747 nan 8.270 nan 0.000 0.472 167 H N 3.833 122.888 119.070 -0.024 0.000 2.355 167 H HA -0.302 4.254 4.556 -0.000 0.000 0.293 167 H C 1.792 177.102 175.328 -0.031 0.000 1.060 167 H CA 3.058 59.086 56.048 -0.033 0.000 1.167 167 H CB 0.333 30.072 29.762 -0.037 0.000 1.376 167 H HN 0.655 nan 8.280 nan 0.000 0.549 168 R N 0.817 121.214 120.500 -0.171 0.000 2.196 168 R HA -0.277 4.063 4.340 -0.000 0.000 0.259 168 R C 2.225 178.432 176.300 -0.155 0.000 1.154 168 R CA 2.523 58.490 56.100 -0.222 0.000 0.976 168 R CB -1.647 28.599 30.300 -0.090 0.000 0.888 168 R HN 0.710 nan 8.270 nan 0.000 0.453 169 E N 0.009 120.161 120.200 -0.080 0.000 2.031 169 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 169 E C 2.114 178.679 176.600 -0.058 0.000 0.994 169 E CA 1.534 57.902 56.400 -0.053 0.000 0.800 169 E CB -0.116 29.570 29.700 -0.024 0.000 0.752 169 E HN 0.654 nan 8.360 nan 0.000 0.447 170 I N 0.234 120.775 120.570 -0.049 0.000 2.394 170 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 170 I C 2.106 178.181 176.117 -0.071 0.000 1.136 170 I CA 0.471 61.751 61.300 -0.034 0.000 1.425 170 I CB -0.305 37.701 38.000 0.010 0.000 1.079 170 I HN 0.088 nan 8.210 nan 0.000 0.425 171 V N 1.009 120.829 119.914 -0.157 0.000 2.233 171 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 171 V C 2.215 178.238 176.094 -0.118 0.000 1.050 171 V CA 2.059 64.241 62.300 -0.197 0.000 1.010 171 V CB -0.716 30.890 31.823 -0.362 0.000 0.637 171 V HN 0.392 nan 8.190 nan 0.000 0.444 172 D N 0.285 120.623 120.400 -0.103 0.000 2.177 172 D HA -0.221 4.419 4.640 -0.000 0.000 0.189 172 D C 2.074 178.351 176.300 -0.037 0.000 1.002 172 D CA 2.136 56.099 54.000 -0.062 0.000 0.845 172 D CB -0.388 40.381 40.800 -0.051 0.000 0.960 172 D HN 0.433 nan 8.370 nan 0.000 0.447 173 I N 0.861 121.412 120.570 -0.033 0.000 2.185 173 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 173 I C 2.559 178.669 176.117 -0.012 0.000 1.088 173 I CA 1.011 62.300 61.300 -0.017 0.000 1.347 173 I CB -0.423 37.568 38.000 -0.015 0.000 1.041 173 I HN 0.023 nan 8.210 nan 0.000 0.415 174 I N 0.501 121.056 120.570 -0.026 0.000 2.113 174 I HA -0.286 3.884 4.170 -0.000 0.000 0.238 174 I C 2.676 178.799 176.117 0.010 0.000 1.070 174 I CA 1.567 62.847 61.300 -0.032 0.000 1.332 174 I CB -0.464 37.498 38.000 -0.063 0.000 1.044 174 I HN 0.136 nan 8.210 nan 0.000 0.402 175 K N 0.806 121.210 120.400 0.005 0.000 2.057 175 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 175 K C 2.151 178.783 176.600 0.054 0.000 1.049 175 K CA 1.552 57.863 56.287 0.040 0.000 0.931 175 K CB -0.244 32.255 32.500 -0.002 0.000 0.714 175 K HN 0.329 nan 8.250 nan 0.000 0.440 176 A N 0.379 123.215 122.820 0.026 0.000 2.172 176 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 176 A C 1.969 179.580 177.584 0.045 0.000 1.154 176 A CA 1.325 53.378 52.037 0.027 0.000 0.701 176 A CB -0.292 18.713 19.000 0.009 0.000 0.789 176 A HN 0.172 nan 8.150 nan 0.000 0.465 177 S N -1.534 114.204 115.700 0.063 0.000 2.555 177 S HA 0.336 4.806 4.470 -0.000 0.000 0.230 177 S C 1.362 176.038 174.600 0.126 0.000 0.978 177 S CA 1.212 59.459 58.200 0.078 0.000 0.934 177 S CB -0.597 62.637 63.200 0.057 0.000 0.766 177 S HN 1.558 nan 8.310 nan 0.000 0.533 178 G N 1.663 110.547 108.800 0.139 0.000 2.509 178 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.259 178 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.259 178 G C 0.168 175.183 174.900 0.192 0.000 1.169 178 G CA 0.233 45.410 45.100 0.129 0.000 0.953 178 G HN 0.441 nan 8.290 nan 0.000 0.563 179 N N -0.144 118.626 118.700 0.117 0.000 2.336 179 N HA 0.386 5.126 4.740 -0.000 0.000 0.189 179 N C -0.104 175.539 175.510 0.223 0.000 1.113 179 N CA 0.853 53.926 53.050 0.039 0.000 0.858 179 N CB 0.871 39.336 38.487 -0.036 0.000 0.970 179 N HN 0.523 nan 8.380 nan 0.000 0.471 180 V N 1.269 121.389 119.914 0.344 0.000 2.577 180 V HA 0.438 4.558 4.120 -0.000 0.000 0.303 180 V C -1.054 175.200 176.094 0.267 0.000 1.042 180 V CA -0.925 61.568 62.300 0.322 0.000 0.872 180 V CB 2.350 34.268 31.823 0.158 0.000 0.998 180 V HN -0.090 nan 8.190 nan 0.000 0.423 181 L N 4.926 126.239 121.223 0.151 0.000 2.386 181 L HA 0.709 5.049 4.340 -0.000 0.000 0.271 181 L C -0.438 176.394 176.870 -0.062 0.000 0.993 181 L CA -0.422 54.358 54.840 -0.100 0.000 0.819 181 L CB 1.915 43.623 42.059 -0.584 0.000 1.294 181 L HN 0.694 nan 8.230 nan 0.000 0.414 182 R N 4.692 125.163 120.500 -0.049 0.000 2.393 182 R HA 0.791 5.131 4.340 -0.000 0.000 0.315 182 R C -1.849 174.427 176.300 -0.039 0.000 0.952 182 R CA -0.457 55.625 56.100 -0.029 0.000 0.842 182 R CB 0.825 31.121 30.300 -0.007 0.000 1.163 182 R HN 0.724 nan 8.270 nan 0.000 0.450 183 L N 3.466 124.664 121.223 -0.043 0.000 2.401 183 L HA 0.508 4.848 4.340 -0.000 0.000 0.266 183 L C -0.692 176.164 176.870 -0.023 0.000 0.991 183 L CA -0.875 53.943 54.840 -0.038 0.000 0.818 183 L CB 2.524 44.542 42.059 -0.069 0.000 1.321 183 L HN 0.606 nan 8.230 nan 0.000 0.413 184 E N 1.605 121.800 120.200 -0.009 0.000 2.176 184 E HA 0.600 4.950 4.350 -0.000 0.000 0.267 184 E C -0.986 175.620 176.600 0.010 0.000 0.893 184 E CA -0.742 55.659 56.400 0.001 0.000 0.761 184 E CB 2.354 32.058 29.700 0.006 0.000 1.133 184 E HN 0.615 nan 8.360 nan 0.000 0.409 185 T N -0.196 114.368 114.554 0.017 0.000 2.903 185 T HA 0.566 4.916 4.350 -0.000 0.000 0.299 185 T C -0.461 174.271 174.700 0.053 0.000 1.093 185 T CA -0.961 61.160 62.100 0.033 0.000 1.002 185 T CB 0.802 69.687 68.868 0.028 0.000 1.127 185 T HN 0.279 nan 8.240 nan 0.000 0.488 186 L N 2.584 123.844 121.223 0.061 0.000 2.272 186 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 186 L C -0.327 176.601 176.870 0.097 0.000 1.032 186 L CA -1.276 53.608 54.840 0.074 0.000 0.810 186 L CB 0.693 42.784 42.059 0.054 0.000 1.205 186 L HN 0.703 nan 8.230 nan 0.000 0.422 187 Y N 2.770 123.065 120.300 -0.008 0.000 2.810 187 Y HA 0.292 4.842 4.550 -0.000 0.000 0.332 187 Y C 0.688 176.574 175.900 -0.023 0.000 1.243 187 Y CA 0.363 58.453 58.100 -0.016 0.000 1.537 187 Y CB 0.696 39.145 38.460 -0.019 0.000 1.265 187 Y HN 0.593 nan 8.280 nan 0.000 0.572 188 G N 2.913 111.307 108.800 -0.678 0.000 2.730 188 G HA2 0.630 4.590 3.960 -0.000 0.000 0.289 188 G HA3 0.630 4.590 3.960 -0.000 0.000 0.289 188 G C -1.339 173.049 174.900 -0.853 0.000 1.341 188 G CA -0.547 44.207 45.100 -0.577 0.000 0.932 188 G HN 0.806 nan 8.290 nan 0.000 0.481 189 T N -2.538 111.715 114.554 -0.501 0.000 2.912 189 T HA 0.633 4.983 4.350 -0.000 0.000 0.299 189 T C -1.062 173.493 174.700 -0.241 0.000 1.052 189 T CA -0.712 61.169 62.100 -0.366 0.000 0.996 189 T CB 2.432 71.158 68.868 -0.237 0.000 1.070 189 T HN 0.554 nan 8.240 nan 0.000 0.465 190 E N 1.329 121.430 120.200 -0.166 0.000 2.073 190 E HA 0.259 4.609 4.350 -0.000 0.000 0.269 190 E C 0.603 177.152 176.600 -0.085 0.000 0.917 190 E CA -0.462 55.864 56.400 -0.123 0.000 0.757 190 E CB 0.977 30.628 29.700 -0.082 0.000 1.111 190 E HN 0.713 nan 8.360 nan 0.000 0.410 191 E N 1.649 121.797 120.200 -0.087 0.000 2.208 191 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 191 E C 1.506 178.083 176.600 -0.038 0.000 1.014 191 E CA 2.068 58.432 56.400 -0.060 0.000 0.819 191 E CB 0.068 29.730 29.700 -0.062 0.000 0.735 191 E HN 0.578 nan 8.360 nan 0.000 0.469 192 S N -0.458 115.221 115.700 -0.035 0.000 2.522 192 S HA -0.025 4.445 4.470 -0.000 0.000 0.227 192 S C 0.664 175.256 174.600 -0.014 0.000 0.986 192 S CA 0.047 58.234 58.200 -0.021 0.000 0.929 192 S CB 0.064 63.254 63.200 -0.018 0.000 0.769 192 S HN 0.013 nan 8.310 nan 0.000 0.529 193 Q N 0.988 120.777 119.800 -0.018 0.000 2.259 193 Q HA 0.650 4.990 4.340 -0.000 0.000 0.246 193 Q C -0.228 175.773 176.000 0.000 0.000 0.920 193 Q CA -0.047 55.752 55.803 -0.007 0.000 0.895 193 Q CB 1.442 30.175 28.738 -0.009 0.000 1.220 193 Q HN 0.387 nan 8.270 nan 0.000 0.439 194 L N 0.000 121.228 121.223 0.009 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 194 L CA 0.000 54.848 54.840 0.013 0.000 0.813 194 L CB 0.000 42.064 42.059 0.008 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502