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 1hbx_1_B DATA FIRST_RESID 138 DATA SEQUENCE KKTRGRVKIK MEFIDNKLRR YTTFSKRKTG IMKKAYELST LTGTQVLLLV DATA SEQUENCE ASETGHVYTF ATRKLQPMIT SETGKALIQT CLNSPD 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 138 K HA 0.000 nan 4.320 nan 0.000 0.191 138 K C 0.000 176.598 176.600 -0.003 0.000 0.988 138 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 138 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 139 K N 0.189 120.587 120.400 -0.004 0.000 2.159 139 K HA 0.057 4.377 4.320 -0.000 0.000 0.210 139 K C 0.718 177.316 176.600 -0.004 0.000 1.026 139 K CA 0.930 57.215 56.287 -0.004 0.000 0.959 139 K CB 0.215 32.713 32.500 -0.004 0.000 0.890 139 K HN 0.732 nan 8.250 nan 0.000 0.459 140 T N -0.744 113.808 114.554 -0.005 0.000 2.867 140 T HA 0.319 4.669 4.350 -0.000 0.000 0.282 140 T C 0.624 175.321 174.700 -0.006 0.000 1.000 140 T CA -0.793 61.304 62.100 -0.005 0.000 1.042 140 T CB 2.033 70.897 68.868 -0.006 0.000 0.973 140 T HN 0.036 nan 8.240 nan 0.000 0.465 141 R N 1.619 122.115 120.500 -0.006 0.000 2.249 141 R HA 0.218 4.558 4.340 -0.000 0.000 0.230 141 R C 1.468 177.764 176.300 -0.007 0.000 1.121 141 R CA 0.746 56.843 56.100 -0.006 0.000 0.997 141 R CB -0.877 29.419 30.300 -0.006 0.000 0.867 141 R HN 1.126 nan 8.270 nan 0.000 0.465 142 G N 1.571 110.366 108.800 -0.008 0.000 2.825 142 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.684 142 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.684 142 G C -0.721 174.173 174.900 -0.011 0.000 1.528 142 G CA -0.188 44.906 45.100 -0.009 0.000 0.963 142 G HN 0.498 nan 8.290 nan 0.000 0.577 143 R N -0.458 120.035 120.500 -0.012 0.000 3.411 143 R HA 0.097 4.437 4.340 -0.000 0.000 0.241 143 R C 0.483 176.776 176.300 -0.013 0.000 0.689 143 R CA 0.661 56.753 56.100 -0.014 0.000 1.022 143 R CB -0.337 29.954 30.300 -0.015 0.000 0.958 143 R HN 0.692 nan 8.270 nan 0.000 0.361 144 V N 5.419 125.325 119.914 -0.013 0.000 2.539 144 V HA 0.206 4.326 4.120 -0.000 0.000 0.292 144 V C 0.555 176.641 176.094 -0.013 0.000 1.045 144 V CA -0.665 61.628 62.300 -0.012 0.000 0.945 144 V CB 1.611 33.427 31.823 -0.011 0.000 0.993 144 V HN 0.694 nan 8.190 nan 0.000 0.464 145 K N 3.930 124.324 120.400 -0.011 0.000 2.326 145 K HA 0.522 4.842 4.320 -0.000 0.000 0.275 145 K C -0.539 176.055 176.600 -0.011 0.000 1.018 145 K CA -0.184 56.097 56.287 -0.010 0.000 0.962 145 K CB 0.554 33.049 32.500 -0.008 0.000 0.953 145 K HN 0.734 nan 8.250 nan 0.000 0.475 146 I N -0.204 120.359 120.570 -0.012 0.000 2.686 146 I HA 0.383 4.553 4.170 -0.000 0.000 0.295 146 I C -0.713 175.399 176.117 -0.009 0.000 1.114 146 I CA -1.245 60.048 61.300 -0.013 0.000 1.038 146 I CB 1.915 39.902 38.000 -0.021 0.000 1.238 146 I HN 0.280 nan 8.210 nan 0.000 0.420 147 K N 4.705 125.102 120.400 -0.004 0.000 2.466 147 K HA 0.007 4.327 4.320 -0.000 0.000 0.278 147 K C -0.027 176.576 176.600 0.005 0.000 1.048 147 K CA 0.137 56.426 56.287 0.003 0.000 1.088 147 K CB 0.482 32.988 32.500 0.010 0.000 0.884 147 K HN 0.721 nan 8.250 nan 0.000 0.478 148 M N 4.943 124.548 119.600 0.008 0.000 3.442 148 M HA -0.041 4.439 4.480 -0.000 0.000 0.232 148 M C -0.284 176.033 176.300 0.028 0.000 1.508 148 M CA 0.608 55.915 55.300 0.012 0.000 1.647 148 M CB -0.785 31.821 32.600 0.011 0.000 1.126 148 M HN 0.490 nan 8.290 nan 0.000 0.557 149 E N 1.151 121.373 120.200 0.036 0.000 2.449 149 E HA 0.292 4.642 4.350 -0.000 0.000 0.278 149 E C -1.157 175.504 176.600 0.102 0.000 0.992 149 E CA -1.083 55.363 56.400 0.076 0.000 0.807 149 E CB 0.644 30.389 29.700 0.074 0.000 1.350 149 E HN 0.201 nan 8.360 nan 0.000 0.462 150 F N 2.097 122.042 119.950 -0.007 0.000 2.604 150 F HA 0.014 4.541 4.527 -0.000 0.000 0.390 150 F C -0.002 175.785 175.800 -0.022 0.000 1.053 150 F CA -0.038 57.953 58.000 -0.015 0.000 1.256 150 F CB 0.395 39.383 39.000 -0.020 0.000 0.996 150 F HN 0.276 nan 8.300 nan 0.000 0.564 151 I N 6.011 126.209 120.570 -0.619 0.000 2.322 151 I HA 0.042 4.212 4.170 -0.000 0.000 0.292 151 I C 0.173 175.953 176.117 -0.562 0.000 1.060 151 I CA -0.275 60.771 61.300 -0.424 0.000 1.309 151 I CB 0.200 37.987 38.000 -0.355 0.000 1.415 151 I HN 0.482 nan 8.210 nan 0.000 0.492 152 D N 6.833 127.179 120.400 -0.090 0.000 2.896 152 D HA 0.074 4.714 4.640 -0.000 0.000 0.240 152 D C -0.043 176.262 176.300 0.010 0.000 1.193 152 D CA 0.200 54.268 54.000 0.113 0.000 0.983 152 D CB -0.122 40.824 40.800 0.243 0.000 1.074 152 D HN 0.554 nan 8.370 nan 0.000 0.496 153 N N 2.717 121.363 118.700 -0.090 0.000 2.976 153 N HA -0.035 4.705 4.740 -0.000 0.000 0.220 153 N C 0.731 176.171 175.510 -0.116 0.000 1.428 153 N CA -0.275 52.735 53.050 -0.066 0.000 0.748 153 N CB 0.540 38.995 38.487 -0.052 0.000 1.484 153 N HN 0.090 nan 8.380 nan 0.000 0.578 154 K N 0.949 121.281 120.400 -0.113 0.000 2.192 154 K HA -0.243 4.077 4.320 -0.000 0.000 0.214 154 K C 1.608 178.167 176.600 -0.069 0.000 1.046 154 K CA 1.846 58.024 56.287 -0.182 0.000 0.937 154 K CB 0.130 32.638 32.500 0.014 0.000 0.734 154 K HN 0.482 nan 8.250 nan 0.000 0.473 155 L N 1.121 122.358 121.223 0.024 0.000 1.988 155 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 155 L C 2.385 179.274 176.870 0.032 0.000 1.071 155 L CA 1.645 56.529 54.840 0.073 0.000 0.744 155 L CB -0.399 41.689 42.059 0.048 0.000 0.893 155 L HN 0.126 nan 8.230 nan 0.000 0.433 156 R N -0.932 119.554 120.500 -0.024 0.000 2.091 156 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 156 R C 2.461 178.716 176.300 -0.074 0.000 1.136 156 R CA 1.662 57.737 56.100 -0.042 0.000 0.959 156 R CB -0.507 29.758 30.300 -0.060 0.000 0.856 156 R HN 0.372 nan 8.270 nan 0.000 0.437 157 R N 0.147 120.545 120.500 -0.170 0.000 2.082 157 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 157 R C 2.049 178.285 176.300 -0.106 0.000 1.136 157 R CA 1.771 57.718 56.100 -0.254 0.000 0.935 157 R CB -0.327 29.670 30.300 -0.505 0.000 0.842 157 R HN 0.194 nan 8.270 nan 0.000 0.430 158 Y N 0.554 120.844 120.300 -0.017 0.000 2.207 158 Y HA -0.175 4.375 4.550 -0.000 0.000 0.287 158 Y C 2.603 178.546 175.900 0.073 0.000 1.156 158 Y CA 1.707 59.829 58.100 0.036 0.000 1.182 158 Y CB -0.773 37.693 38.460 0.010 0.000 0.979 158 Y HN 0.142 nan 8.280 nan 0.000 0.521 159 T N -1.275 113.385 114.554 0.177 0.000 2.821 159 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 159 T C 2.048 176.782 174.700 0.057 0.000 1.046 159 T CA 1.834 63.991 62.100 0.095 0.000 1.139 159 T CB -0.463 68.435 68.868 0.050 0.000 0.871 159 T HN 0.334 nan 8.240 nan 0.000 0.454 160 T N 1.480 116.058 114.554 0.040 0.000 2.674 160 T HA -0.055 4.295 4.350 -0.000 0.000 0.265 160 T C 1.527 176.230 174.700 0.007 0.000 1.039 160 T CA 1.057 63.158 62.100 0.002 0.000 1.150 160 T CB -0.517 68.336 68.868 -0.025 0.000 0.864 160 T HN 0.389 nan 8.240 nan 0.000 0.427 161 F N 1.426 121.349 119.950 -0.046 0.000 2.184 161 F HA -0.162 4.365 4.527 0.000 0.000 0.301 161 F C 2.537 178.297 175.800 -0.067 0.000 1.076 161 F CA 1.628 59.605 58.000 -0.039 0.000 1.295 161 F CB -0.482 38.526 39.000 0.014 0.000 1.026 161 F HN 0.129 nan 8.300 nan 0.000 0.494 162 S N 0.024 115.696 115.700 -0.047 0.000 2.325 162 S HA -0.155 4.315 4.470 -0.000 0.000 0.213 162 S C 2.094 176.564 174.600 -0.216 0.000 1.031 162 S CA 1.358 59.466 58.200 -0.154 0.000 0.984 162 S CB -0.349 62.835 63.200 -0.027 0.000 0.939 162 S HN 0.457 nan 8.310 nan 0.000 0.438 163 K N 0.611 120.936 120.400 -0.126 0.000 2.034 163 K HA -0.155 4.164 4.320 -0.000 0.000 0.214 163 K C 2.494 178.999 176.600 -0.158 0.000 1.051 163 K CA 1.827 58.043 56.287 -0.118 0.000 0.931 163 K CB -0.341 32.114 32.500 -0.075 0.000 0.715 163 K HN 0.296 nan 8.250 nan 0.000 0.446 164 R N 1.049 121.444 120.500 -0.175 0.000 2.152 164 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 164 R C 2.282 178.422 176.300 -0.268 0.000 1.117 164 R CA 1.247 57.235 56.100 -0.187 0.000 0.981 164 R CB -0.074 30.133 30.300 -0.156 0.000 0.870 164 R HN 0.184 nan 8.270 nan 0.000 0.451 165 K N -0.085 120.061 120.400 -0.424 0.000 2.148 165 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 165 K C 1.386 177.808 176.600 -0.297 0.000 1.050 165 K CA 1.524 57.519 56.287 -0.486 0.000 0.942 165 K CB 0.191 32.206 32.500 -0.808 0.000 0.724 165 K HN 0.042 nan 8.250 nan 0.000 0.446 166 T N -0.062 114.348 114.554 -0.240 0.000 2.770 166 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 166 T C 1.752 176.373 174.700 -0.132 0.000 1.039 166 T CA 1.274 63.275 62.100 -0.164 0.000 1.142 166 T CB -0.470 68.320 68.868 -0.130 0.000 0.868 166 T HN 0.495 nan 8.240 nan 0.000 0.435 167 G N 1.498 110.223 108.800 -0.125 0.000 2.480 167 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 167 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 167 G C 1.556 176.397 174.900 -0.098 0.000 1.200 167 G CA 0.702 45.744 45.100 -0.097 0.000 0.782 167 G HN 0.505 nan 8.290 nan 0.000 0.554 168 I N 0.065 120.569 120.570 -0.111 0.000 2.264 168 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 168 I C 2.732 178.782 176.117 -0.111 0.000 1.111 168 I CA 1.237 62.479 61.300 -0.097 0.000 1.382 168 I CB 0.011 37.955 38.000 -0.093 0.000 1.060 168 I HN 0.103 nan 8.210 nan 0.000 0.418 169 M N 0.367 119.892 119.600 -0.126 0.000 2.067 169 M HA -0.262 4.218 4.480 -0.000 0.000 0.260 169 M C 2.294 178.466 176.300 -0.212 0.000 1.069 169 M CA 1.784 56.992 55.300 -0.153 0.000 1.117 169 M CB -1.239 31.296 32.600 -0.108 0.000 1.334 169 M HN 0.224 nan 8.290 nan 0.000 0.407 170 K N 0.417 120.737 120.400 -0.134 0.000 2.001 170 K HA -0.218 4.102 4.320 -0.000 0.000 0.214 170 K C 2.030 178.589 176.600 -0.067 0.000 1.050 170 K CA 1.589 57.834 56.287 -0.071 0.000 0.934 170 K CB 0.006 32.478 32.500 -0.046 0.000 0.718 170 K HN 0.077 nan 8.250 nan 0.000 0.443 171 K N 0.183 120.531 120.400 -0.087 0.000 2.052 171 K HA -0.232 4.088 4.320 -0.000 0.000 0.215 171 K C 2.178 178.701 176.600 -0.128 0.000 1.053 171 K CA 1.719 57.954 56.287 -0.087 0.000 0.934 171 K CB -0.700 31.756 32.500 -0.073 0.000 0.717 171 K HN 0.362 nan 8.250 nan 0.000 0.450 172 A N 0.898 123.604 122.820 -0.189 0.000 1.865 172 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 172 A C 2.218 179.584 177.584 -0.365 0.000 1.191 172 A CA 1.860 53.747 52.037 -0.249 0.000 0.623 172 A CB -1.004 17.800 19.000 -0.326 0.000 0.826 172 A HN 0.445 nan 8.150 nan 0.000 0.444 173 Y N 1.026 120.891 120.300 -0.726 0.000 2.128 173 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 173 Y C 2.192 177.990 175.900 -0.170 0.000 1.154 173 Y CA 2.320 60.098 58.100 -0.536 0.000 1.149 173 Y CB -0.420 37.766 38.460 -0.457 0.000 0.976 173 Y HN 0.512 nan 8.280 nan 0.000 0.505 174 E N -0.296 119.704 120.200 -0.333 0.000 2.072 174 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 174 E C 2.081 178.547 176.600 -0.224 0.000 0.985 174 E CA 1.076 57.278 56.400 -0.329 0.000 0.801 174 E CB -0.374 29.243 29.700 -0.138 0.000 0.750 174 E HN 0.430 nan 8.360 nan 0.000 0.452 175 L N 1.564 122.698 121.223 -0.149 0.000 1.989 175 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 175 L C 2.308 179.132 176.870 -0.077 0.000 1.071 175 L CA 2.389 57.177 54.840 -0.088 0.000 0.749 175 L CB -0.822 41.205 42.059 -0.052 0.000 0.890 175 L HN 0.077 nan 8.230 nan 0.000 0.431 176 S N -1.806 113.854 115.700 -0.065 0.000 2.368 176 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 176 S C 1.941 176.499 174.600 -0.070 0.000 1.029 176 S CA 1.501 59.696 58.200 -0.008 0.000 0.988 176 S CB -1.613 61.670 63.200 0.139 0.000 0.838 176 S HN 0.706 nan 8.310 nan 0.000 0.462 177 T N 0.475 114.908 114.554 -0.202 0.000 2.942 177 T HA 0.219 4.569 4.350 -0.000 0.000 0.265 177 T C 1.804 176.415 174.700 -0.148 0.000 1.062 177 T CA 0.507 62.481 62.100 -0.211 0.000 1.139 177 T CB -0.664 67.949 68.868 -0.424 0.000 0.883 177 T HN 0.318 nan 8.240 nan 0.000 0.468 178 L N 1.660 122.793 121.223 -0.151 0.000 2.217 178 L HA 0.075 4.415 4.340 -0.000 0.000 0.211 178 L C 2.561 179.394 176.870 -0.061 0.000 1.107 178 L CA 1.559 56.342 54.840 -0.096 0.000 0.783 178 L CB -0.298 41.707 42.059 -0.090 0.000 0.919 178 L HN 0.563 nan 8.230 nan 0.000 0.442 179 T N -4.320 110.202 114.554 -0.053 0.000 3.288 179 T HA 0.225 4.575 4.350 -0.000 0.000 0.293 179 T C 1.170 175.858 174.700 -0.020 0.000 1.008 179 T CA 0.243 62.325 62.100 -0.030 0.000 0.929 179 T CB 0.501 69.355 68.868 -0.024 0.000 1.152 179 T HN 0.322 nan 8.240 nan 0.000 0.517 180 G N 2.599 111.386 108.800 -0.023 0.000 2.439 180 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.305 180 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.305 180 G C 0.257 175.160 174.900 0.004 0.000 0.966 180 G CA 0.874 45.970 45.100 -0.008 0.000 0.890 180 G HN 1.275 nan 8.290 nan 0.000 0.513 181 T N -2.790 111.769 114.554 0.009 0.000 2.902 181 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 181 T C 0.092 174.815 174.700 0.038 0.000 1.009 181 T CA -0.877 61.234 62.100 0.019 0.000 1.051 181 T CB 2.180 71.057 68.868 0.015 0.000 0.999 181 T HN 0.128 nan 8.240 nan 0.000 0.474 182 Q N 0.987 120.809 119.800 0.035 0.000 2.392 182 Q HA 0.512 4.852 4.340 -0.000 0.000 0.262 182 Q C -0.520 175.521 176.000 0.069 0.000 1.003 182 Q CA -0.190 55.640 55.803 0.044 0.000 0.888 182 Q CB 1.291 30.045 28.738 0.026 0.000 1.260 182 Q HN 0.643 nan 8.270 nan 0.000 0.435 183 V N 2.865 122.841 119.914 0.104 0.000 2.924 183 V HA 0.384 4.504 4.120 -0.000 0.000 0.300 183 V C -1.419 174.781 176.094 0.176 0.000 1.227 183 V CA -0.903 61.488 62.300 0.151 0.000 0.954 183 V CB 2.325 34.279 31.823 0.218 0.000 1.055 183 V HN 0.605 nan 8.190 nan 0.000 0.429 184 L N 5.827 127.141 121.223 0.152 0.000 2.439 184 L HA 0.880 5.220 4.340 -0.000 0.000 0.270 184 L C -1.568 175.400 176.870 0.163 0.000 0.972 184 L CA -0.365 54.559 54.840 0.140 0.000 0.836 184 L CB 1.571 43.669 42.059 0.065 0.000 1.255 184 L HN 0.671 nan 8.230 nan 0.000 0.404 185 L N 5.599 126.957 121.223 0.225 0.000 2.346 185 L HA 0.826 5.166 4.340 -0.000 0.000 0.274 185 L C -1.921 175.052 176.870 0.172 0.000 1.007 185 L CA -0.498 54.451 54.840 0.182 0.000 0.818 185 L CB 1.879 44.050 42.059 0.187 0.000 1.284 185 L HN 0.779 nan 8.230 nan 0.000 0.424 186 L N 4.862 126.171 121.223 0.143 0.000 2.464 186 L HA 0.800 5.140 4.340 -0.000 0.000 0.266 186 L C -1.767 175.206 176.870 0.171 0.000 0.965 186 L CA -0.484 54.448 54.840 0.153 0.000 0.833 186 L CB 2.174 44.303 42.059 0.118 0.000 1.296 186 L HN 0.496 nan 8.230 nan 0.000 0.405 187 V N 4.189 124.244 119.914 0.234 0.000 2.524 187 V HA 0.690 4.810 4.120 -0.000 0.000 0.297 187 V C -0.172 176.175 176.094 0.423 0.000 1.035 187 V CA -0.374 62.106 62.300 0.300 0.000 0.867 187 V CB 1.778 33.745 31.823 0.241 0.000 1.004 187 V HN 0.838 nan 8.190 nan 0.000 0.426 188 A N 3.901 126.928 122.820 0.345 0.000 2.260 188 A HA 0.772 5.092 4.320 -0.000 0.000 0.314 188 A C 0.420 178.112 177.584 0.180 0.000 1.257 188 A CA -0.258 51.943 52.037 0.274 0.000 0.871 188 A CB 0.868 19.958 19.000 0.151 0.000 1.166 188 A HN 1.060 nan 8.150 nan 0.000 0.522 189 S N 1.471 117.268 115.700 0.161 0.000 2.603 189 S HA 0.176 4.646 4.470 -0.000 0.000 0.268 189 S C 0.867 175.391 174.600 -0.128 0.000 1.317 189 S CA 0.283 58.304 58.200 -0.298 0.000 1.012 189 S CB 1.058 64.229 63.200 -0.049 0.000 0.926 189 S HN 0.794 nan 8.310 nan 0.000 0.539 190 E N 0.695 120.802 120.200 -0.155 0.000 2.160 190 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 190 E C 1.833 178.488 176.600 0.091 0.000 0.991 190 E CA 1.646 58.076 56.400 0.050 0.000 0.810 190 E CB -0.439 29.390 29.700 0.215 0.000 0.742 190 E HN 0.942 nan 8.360 nan 0.000 0.466 191 T N -3.471 111.123 114.554 0.068 0.000 3.113 191 T HA 0.123 4.473 4.350 -0.000 0.000 0.263 191 T C 1.415 176.164 174.700 0.082 0.000 1.143 191 T CA 0.884 63.016 62.100 0.053 0.000 1.090 191 T CB 0.302 69.174 68.868 0.007 0.000 0.922 191 T HN 0.344 nan 8.240 nan 0.000 0.521 192 G N 0.293 109.137 108.800 0.073 0.000 2.179 192 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 192 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 192 G C -0.202 174.676 174.900 -0.038 0.000 0.990 192 G CA -0.155 44.949 45.100 0.007 0.000 0.646 192 G HN 0.712 nan 8.290 nan 0.000 0.517 193 H N 0.228 119.315 119.070 0.029 0.000 2.819 193 H HA 0.491 5.047 4.556 -0.000 0.000 0.303 193 H C 0.225 175.542 175.328 -0.018 0.000 1.058 193 H CA 0.174 56.194 56.048 -0.046 0.000 1.471 193 H CB 1.386 31.142 29.762 -0.010 0.000 1.480 193 H HN 0.132 nan 8.280 nan 0.000 0.517 194 V N 6.165 126.040 119.914 -0.066 0.000 2.364 194 V HA 0.145 4.265 4.120 -0.000 0.000 0.272 194 V C -0.469 175.574 176.094 -0.085 0.000 1.036 194 V CA -0.488 61.831 62.300 0.031 0.000 0.880 194 V CB -0.339 31.490 31.823 0.011 0.000 0.991 194 V HN 0.677 nan 8.190 nan 0.000 0.460 195 Y N 2.772 123.170 120.300 0.164 0.000 2.387 195 Y HA 0.680 5.230 4.550 -0.000 0.000 0.330 195 Y C 0.641 176.615 175.900 0.123 0.000 1.133 195 Y CA -0.517 57.667 58.100 0.141 0.000 1.152 195 Y CB 2.192 40.740 38.460 0.147 0.000 1.215 195 Y HN 0.634 nan 8.280 nan 0.000 0.466 196 T N 1.334 116.034 114.554 0.245 0.000 3.041 196 T HA 0.534 4.884 4.350 -0.000 0.000 0.321 196 T C -1.830 172.998 174.700 0.213 0.000 1.184 196 T CA -0.673 61.544 62.100 0.195 0.000 1.050 196 T CB 0.869 69.803 68.868 0.110 0.000 1.159 196 T HN 0.457 nan 8.240 nan 0.000 0.469 197 F N 2.929 122.927 119.950 0.080 0.000 2.532 197 F HA 0.870 5.397 4.527 -0.000 0.000 0.321 197 F C -0.777 175.060 175.800 0.061 0.000 1.089 197 F CA -0.147 57.895 58.000 0.070 0.000 0.926 197 F CB 1.860 40.904 39.000 0.074 0.000 1.168 197 F HN 1.114 nan 8.300 nan 0.000 0.459 198 A N 2.705 124.989 122.820 -0.893 0.000 2.547 198 A HA 0.532 4.852 4.320 -0.000 0.000 0.298 198 A C -0.665 176.553 177.584 -0.610 0.000 1.062 198 A CA -0.342 51.393 52.037 -0.504 0.000 0.748 198 A CB 0.470 19.348 19.000 -0.204 0.000 1.288 198 A HN 0.950 nan 8.150 nan 0.000 0.396 199 T N -0.108 114.248 114.554 -0.330 0.000 2.860 199 T HA 0.317 4.667 4.350 -0.000 0.000 0.299 199 T C 1.418 176.046 174.700 -0.120 0.000 1.045 199 T CA 0.130 62.122 62.100 -0.180 0.000 1.071 199 T CB 0.883 69.744 68.868 -0.012 0.000 0.985 199 T HN 0.845 nan 8.240 nan 0.000 0.537 200 R N 1.272 121.727 120.500 -0.075 0.000 2.191 200 R HA -0.255 4.085 4.340 -0.000 0.000 0.248 200 R C 2.108 178.384 176.300 -0.039 0.000 1.127 200 R CA 2.410 58.480 56.100 -0.050 0.000 0.943 200 R CB -0.496 29.791 30.300 -0.023 0.000 0.891 200 R HN 0.780 nan 8.270 nan 0.000 0.439 201 K N -0.013 120.371 120.400 -0.025 0.000 2.209 201 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 201 K C 1.867 178.455 176.600 -0.020 0.000 1.048 201 K CA 1.039 57.316 56.287 -0.017 0.000 0.940 201 K CB -0.020 32.476 32.500 -0.007 0.000 0.729 201 K HN 0.312 nan 8.250 nan 0.000 0.451 202 L N 0.587 121.792 121.223 -0.030 0.000 2.628 202 L HA 0.012 4.352 4.340 -0.000 0.000 0.229 202 L C 1.963 178.808 176.870 -0.042 0.000 1.137 202 L CA -0.141 54.683 54.840 -0.027 0.000 0.909 202 L CB 0.172 42.222 42.059 -0.016 0.000 1.137 202 L HN 0.094 nan 8.230 nan 0.000 0.470 203 Q N 1.273 121.040 119.800 -0.056 0.000 2.050 203 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 203 Q C -0.720 175.258 176.000 -0.037 0.000 0.980 203 Q CA 1.967 57.733 55.803 -0.061 0.000 0.840 203 Q CB -0.907 27.794 28.738 -0.062 0.000 0.898 203 Q HN 0.187 nan 8.270 nan 0.000 0.424 204 P HA -0.182 nan 4.420 nan 0.000 0.222 204 P C 0.906 178.199 177.300 -0.012 0.000 1.142 204 P CA 1.135 64.225 63.100 -0.017 0.000 0.788 204 P CB -0.029 31.663 31.700 -0.013 0.000 0.767 205 M N -1.380 118.213 119.600 -0.012 0.000 2.229 205 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 205 M C 1.977 178.276 176.300 -0.002 0.000 1.063 205 M CA 1.693 56.991 55.300 -0.004 0.000 1.114 205 M CB -0.844 31.757 32.600 0.001 0.000 1.387 205 M HN 0.101 nan 8.290 nan 0.000 0.420 206 I N -3.656 116.908 120.570 -0.009 0.000 4.288 206 I HA 0.108 4.278 4.170 -0.000 0.000 0.331 206 I C 1.531 177.642 176.117 -0.011 0.000 1.322 206 I CA 0.541 61.838 61.300 -0.005 0.000 1.149 206 I CB 0.015 38.014 38.000 -0.001 0.000 1.112 206 I HN 0.084 nan 8.210 nan 0.000 0.403 207 T N -1.527 113.018 114.554 -0.016 0.000 3.014 207 T HA 0.202 4.552 4.350 -0.000 0.000 0.250 207 T C 1.105 175.797 174.700 -0.013 0.000 1.060 207 T CA 0.413 62.504 62.100 -0.016 0.000 1.040 207 T CB -0.420 68.436 68.868 -0.021 0.000 0.971 207 T HN 0.409 nan 8.240 nan 0.000 0.497 208 S N 0.889 116.582 115.700 -0.011 0.000 2.585 208 S HA 0.216 4.686 4.470 -0.000 0.000 0.273 208 S C 1.159 175.755 174.600 -0.007 0.000 1.339 208 S CA -0.308 57.887 58.200 -0.008 0.000 1.028 208 S CB 1.396 64.592 63.200 -0.007 0.000 0.906 208 S HN 0.202 nan 8.310 nan 0.000 0.528 209 E N 2.198 122.394 120.200 -0.007 0.000 2.150 209 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 209 E C 1.786 178.383 176.600 -0.004 0.000 0.985 209 E CA 1.809 58.205 56.400 -0.006 0.000 0.814 209 E CB -0.851 28.846 29.700 -0.006 0.000 0.752 209 E HN 0.834 nan 8.360 nan 0.000 0.466 210 T N -0.737 113.815 114.554 -0.003 0.000 2.529 210 T HA -0.172 4.178 4.350 -0.000 0.000 0.261 210 T C 1.747 176.446 174.700 -0.000 0.000 1.110 210 T CA 1.857 63.956 62.100 -0.002 0.000 1.192 210 T CB -1.025 67.842 68.868 -0.001 0.000 0.864 210 T HN 0.433 nan 8.240 nan 0.000 0.407 211 G N 0.916 109.716 108.800 0.000 0.000 2.450 211 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 211 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 211 G C 1.521 176.423 174.900 0.003 0.000 1.130 211 G CA 1.345 46.446 45.100 0.003 0.000 0.760 211 G HN 0.499 nan 8.290 nan 0.000 0.557 212 K N 0.545 120.945 120.400 -0.001 0.000 2.074 212 K HA -0.033 4.287 4.320 -0.000 0.000 0.209 212 K C 2.688 179.287 176.600 -0.002 0.000 1.048 212 K CA 1.520 57.805 56.287 -0.003 0.000 0.926 212 K CB -0.312 32.184 32.500 -0.007 0.000 0.713 212 K HN 0.229 nan 8.250 nan 0.000 0.444 213 A N 0.419 123.238 122.820 -0.001 0.000 2.014 213 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 213 A C 1.925 179.510 177.584 0.002 0.000 1.163 213 A CA 0.858 52.895 52.037 -0.001 0.000 0.652 213 A CB -0.414 18.585 19.000 -0.002 0.000 0.808 213 A HN 0.355 nan 8.150 nan 0.000 0.449 214 L N 0.059 121.285 121.223 0.005 0.000 2.056 214 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 214 L C 2.119 178.996 176.870 0.012 0.000 1.078 214 L CA 1.601 56.446 54.840 0.008 0.000 0.749 214 L CB -0.497 41.567 42.059 0.009 0.000 0.901 214 L HN 0.428 nan 8.230 nan 0.000 0.433 215 I N -0.874 119.704 120.570 0.013 0.000 2.252 215 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 215 I C 2.549 178.675 176.117 0.014 0.000 1.102 215 I CA 1.438 62.748 61.300 0.018 0.000 1.385 215 I CB -0.326 37.685 38.000 0.019 0.000 1.064 215 I HN 0.455 nan 8.210 nan 0.000 0.414 216 Q N 0.866 120.670 119.800 0.007 0.000 2.002 216 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 216 Q C 2.123 178.126 176.000 0.005 0.000 0.988 216 Q CA 2.911 58.716 55.803 0.002 0.000 0.843 216 Q CB -0.235 28.501 28.738 -0.003 0.000 0.908 216 Q HN 0.375 nan 8.270 nan 0.000 0.420 217 T N 0.619 115.176 114.554 0.005 0.000 2.592 217 T HA -0.297 4.053 4.350 -0.000 0.000 0.267 217 T C 1.964 176.670 174.700 0.010 0.000 1.060 217 T CA 1.605 63.709 62.100 0.006 0.000 1.167 217 T CB -0.805 68.067 68.868 0.007 0.000 0.863 217 T HN 0.468 nan 8.240 nan 0.000 0.431 218 C N 1.064 120.372 119.300 0.014 0.000 2.440 218 C HA -0.012 4.448 4.460 -0.000 0.000 0.282 218 C C 2.701 177.704 174.990 0.020 0.000 1.223 218 C CA 0.528 59.557 59.018 0.018 0.000 1.744 218 C CB -1.483 26.272 27.740 0.024 0.000 2.061 218 C HN 0.544 nan 8.230 nan 0.000 0.456 219 L N 1.450 122.687 121.223 0.023 0.000 2.447 219 L HA -0.135 4.205 4.340 -0.000 0.000 0.225 219 L C 1.616 178.496 176.870 0.017 0.000 1.148 219 L CA 1.148 56.003 54.840 0.025 0.000 0.808 219 L CB -0.850 41.227 42.059 0.029 0.000 0.928 219 L HN 0.563 nan 8.230 nan 0.000 0.448 220 N N -0.436 118.271 118.700 0.011 0.000 2.254 220 N HA 0.003 4.743 4.740 -0.000 0.000 0.190 220 N C 0.694 176.208 175.510 0.006 0.000 1.107 220 N CA 0.165 53.219 53.050 0.007 0.000 0.869 220 N CB 0.410 38.898 38.487 0.002 0.000 0.983 220 N HN 0.264 nan 8.380 nan 0.000 0.487 221 S N 2.366 118.072 115.700 0.009 0.000 2.560 221 S HA 0.205 4.675 4.470 -0.000 0.000 0.284 221 S C -2.095 172.509 174.600 0.006 0.000 1.327 221 S CA -1.047 57.158 58.200 0.007 0.000 1.055 221 S CB 0.436 63.641 63.200 0.009 0.000 0.868 221 S HN 0.099 nan 8.310 nan 0.000 0.506 222 P HA 0.128 nan 4.420 nan 0.000 0.267 222 P C -0.362 176.938 177.300 0.001 0.000 1.200 222 P CA -0.150 62.951 63.100 0.001 0.000 0.772 222 P CB 0.404 32.103 31.700 -0.001 0.000 0.855 223 D N 0.000 120.399 120.400 -0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 223 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683