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 1a0o_1_H DATA FIRST_RESID 160 DATA SEQUENCE RRIILSRLKA GEVDLLEEEL GHLTTLTDVV KGADSLSAIL PGDIAEDDIT DATA SEQUENCE AVLCFVIEAD QITFETV 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 160 R HA 0.000 nan 4.340 nan 0.000 0.208 160 R C 0.000 176.353 176.300 0.088 0.000 0.893 160 R CA 0.000 56.138 56.100 0.063 0.000 0.921 160 R CB 0.000 30.331 30.300 0.052 0.000 0.687 161 R N 3.256 123.820 120.500 0.106 0.000 2.686 161 R HA 0.636 4.976 4.340 -0.000 0.000 0.286 161 R C -0.911 175.447 176.300 0.096 0.000 0.969 161 R CA -0.741 55.411 56.100 0.086 0.000 0.898 161 R CB 1.954 32.278 30.300 0.040 0.000 1.183 161 R HN 0.568 nan 8.270 nan 0.000 0.456 162 I N 4.682 125.278 120.570 0.044 0.000 2.460 162 I HA 0.439 4.609 4.170 -0.000 0.000 0.298 162 I C -1.058 174.974 176.117 -0.141 0.000 0.989 162 I CA -1.400 59.827 61.300 -0.121 0.000 1.173 162 I CB 1.397 39.322 38.000 -0.126 0.000 1.338 162 I HN 0.695 nan 8.210 nan 0.000 0.456 163 I N 7.852 128.293 120.570 -0.215 0.000 2.439 163 I HA 0.339 4.509 4.170 -0.000 0.000 0.285 163 I C -0.952 175.066 176.117 -0.165 0.000 1.021 163 I CA -0.581 60.633 61.300 -0.144 0.000 1.091 163 I CB 1.506 39.444 38.000 -0.104 0.000 1.242 163 I HN 0.314 nan 8.210 nan 0.000 0.439 164 L N 5.521 126.671 121.223 -0.122 0.000 2.282 164 L HA 0.588 4.928 4.340 -0.000 0.000 0.288 164 L C -0.044 176.784 176.870 -0.070 0.000 1.033 164 L CA -0.280 54.498 54.840 -0.104 0.000 0.807 164 L CB 1.519 43.528 42.059 -0.084 0.000 1.209 164 L HN 0.625 nan 8.230 nan 0.000 0.423 165 S N 1.678 117.340 115.700 -0.064 0.000 2.607 165 S HA 0.619 5.089 4.470 -0.000 0.000 0.303 165 S C 0.056 174.636 174.600 -0.034 0.000 1.086 165 S CA -0.963 57.210 58.200 -0.045 0.000 0.995 165 S CB 1.895 65.069 63.200 -0.044 0.000 1.084 165 S HN 0.653 nan 8.310 nan 0.000 0.507 166 R N -0.343 120.142 120.500 -0.026 0.000 3.651 166 R HA -0.130 4.210 4.340 -0.000 0.000 0.292 166 R C -0.852 175.438 176.300 -0.016 0.000 1.161 166 R CA 0.267 56.356 56.100 -0.019 0.000 0.787 166 R CB -2.096 28.193 30.300 -0.017 0.000 1.249 166 R HN 0.592 nan 8.270 nan 0.000 0.476 167 L N 1.344 122.557 121.223 -0.017 0.000 2.410 167 L HA 0.163 4.503 4.340 -0.000 0.000 0.273 167 L C 1.241 178.105 176.870 -0.009 0.000 1.152 167 L CA 0.021 54.853 54.840 -0.013 0.000 0.855 167 L CB 0.400 42.450 42.059 -0.016 0.000 1.129 167 L HN 0.060 nan 8.230 nan 0.000 0.463 168 K N 2.098 122.495 120.400 -0.005 0.000 2.143 168 K HA 0.349 4.669 4.320 -0.000 0.000 0.239 168 K C 0.165 176.763 176.600 -0.003 0.000 1.048 168 K CA -0.566 55.719 56.287 -0.003 0.000 0.867 168 K CB 0.263 32.764 32.500 0.000 0.000 1.088 168 K HN 0.664 nan 8.250 nan 0.000 0.510 169 A N 0.300 123.119 122.820 -0.002 0.000 2.548 169 A HA 0.310 4.630 4.320 -0.000 0.000 0.247 169 A C 1.333 178.916 177.584 -0.001 0.000 1.067 169 A CA 0.886 52.922 52.037 -0.002 0.000 0.757 169 A CB -1.129 17.871 19.000 -0.001 0.000 0.996 169 A HN 0.871 nan 8.150 nan 0.000 0.504 170 G N 1.823 110.622 108.800 -0.002 0.000 2.412 170 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.252 170 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.252 170 G C 0.997 175.896 174.900 -0.002 0.000 1.038 170 G CA 1.113 46.212 45.100 -0.002 0.000 0.628 170 G HN 0.982 nan 8.290 nan 0.000 0.531 171 E N 0.336 120.535 120.200 -0.001 0.000 2.393 171 E HA -0.019 4.331 4.350 -0.000 0.000 0.201 171 E C 2.422 179.019 176.600 -0.005 0.000 1.025 171 E CA 1.338 57.738 56.400 -0.000 0.000 0.856 171 E CB -0.117 29.584 29.700 0.001 0.000 0.771 171 E HN 0.536 nan 8.360 nan 0.000 0.526 172 V N 1.191 121.100 119.914 -0.008 0.000 2.239 172 V HA -0.226 3.894 4.120 -0.000 0.000 0.242 172 V C 1.772 177.857 176.094 -0.015 0.000 1.038 172 V CA 2.020 64.312 62.300 -0.013 0.000 1.002 172 V CB -0.449 31.366 31.823 -0.013 0.000 0.641 172 V HN 0.313 nan 8.190 nan 0.000 0.449 173 D N 0.298 120.691 120.400 -0.012 0.000 2.149 173 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 173 D C 2.137 178.426 176.300 -0.018 0.000 0.990 173 D CA 1.046 55.037 54.000 -0.014 0.000 0.839 173 D CB -0.285 40.509 40.800 -0.009 0.000 0.948 173 D HN 0.255 nan 8.370 nan 0.000 0.460 174 L N 0.868 122.084 121.223 -0.011 0.000 2.012 174 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 174 L C 2.231 179.091 176.870 -0.018 0.000 1.073 174 L CA 1.327 56.163 54.840 -0.007 0.000 0.748 174 L CB -0.640 41.422 42.059 0.005 0.000 0.891 174 L HN 0.068 nan 8.230 nan 0.000 0.431 175 L N -0.328 120.885 121.223 -0.015 0.000 2.291 175 L HA -0.179 4.161 4.340 -0.000 0.000 0.214 175 L C 2.550 179.396 176.870 -0.041 0.000 1.120 175 L CA 0.780 55.609 54.840 -0.019 0.000 0.799 175 L CB -0.280 41.771 42.059 -0.013 0.000 0.925 175 L HN 0.422 nan 8.230 nan 0.000 0.446 176 E N 0.612 120.785 120.200 -0.045 0.000 2.028 176 E HA -0.232 4.118 4.350 -0.000 0.000 0.190 176 E C 1.870 178.410 176.600 -0.101 0.000 0.984 176 E CA 1.156 57.524 56.400 -0.054 0.000 0.800 176 E CB 0.087 29.764 29.700 -0.039 0.000 0.758 176 E HN 0.474 nan 8.360 nan 0.000 0.448 177 E N 0.278 120.406 120.200 -0.119 0.000 2.070 177 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 177 E C 2.146 178.449 176.600 -0.495 0.000 1.004 177 E CA 1.315 57.578 56.400 -0.227 0.000 0.805 177 E CB -0.009 29.608 29.700 -0.138 0.000 0.744 177 E HN 0.242 nan 8.360 nan 0.000 0.451 178 E N 0.677 120.694 120.200 -0.305 0.000 2.033 178 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 178 E C 2.298 178.794 176.600 -0.173 0.000 1.011 178 E CA 0.971 57.234 56.400 -0.228 0.000 0.815 178 E CB -0.435 29.256 29.700 -0.016 0.000 0.755 178 E HN 0.319 nan 8.360 nan 0.000 0.451 179 L N 0.241 121.408 121.223 -0.095 0.000 2.187 179 L HA -0.127 4.213 4.340 -0.000 0.000 0.213 179 L C 2.431 179.273 176.870 -0.047 0.000 1.100 179 L CA 1.123 55.942 54.840 -0.034 0.000 0.765 179 L CB -0.704 41.346 42.059 -0.014 0.000 0.904 179 L HN 0.202 nan 8.230 nan 0.000 0.437 180 G N -1.104 107.619 108.800 -0.128 0.000 2.448 180 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 180 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 180 G C 1.182 176.089 174.900 0.011 0.000 1.127 180 G CA 0.628 45.678 45.100 -0.083 0.000 0.766 180 G HN 0.528 nan 8.290 nan 0.000 0.552 181 H N -0.401 118.689 119.070 0.034 0.000 2.502 181 H HA 0.206 4.762 4.556 0.000 0.000 0.283 181 H C 2.331 177.681 175.328 0.035 0.000 1.015 181 H CA 0.258 56.326 56.048 0.035 0.000 1.298 181 H CB 0.183 29.971 29.762 0.043 0.000 1.411 181 H HN 0.255 nan 8.280 nan 0.000 0.556 182 L N -0.722 120.586 121.223 0.141 0.000 2.298 182 L HA 0.149 4.489 4.340 -0.000 0.000 0.209 182 L C 0.907 177.813 176.870 0.061 0.000 1.084 182 L CA 0.582 55.477 54.840 0.092 0.000 0.816 182 L CB 0.319 42.424 42.059 0.076 0.000 0.967 182 L HN 0.100 nan 8.230 nan 0.000 0.460 183 T N -0.931 113.653 114.554 0.050 0.000 2.661 183 T HA 0.286 4.636 4.350 -0.000 0.000 0.305 183 T C -1.218 173.500 174.700 0.030 0.000 1.441 183 T CA -0.394 61.728 62.100 0.037 0.000 0.999 183 T CB 1.707 70.594 68.868 0.032 0.000 1.650 183 T HN 0.156 nan 8.240 nan 0.000 0.489 184 T N 1.670 116.239 114.554 0.024 0.000 2.795 184 T HA 0.746 5.096 4.350 -0.000 0.000 0.282 184 T C -0.327 174.383 174.700 0.017 0.000 0.980 184 T CA -0.745 61.366 62.100 0.019 0.000 1.012 184 T CB 0.308 69.186 68.868 0.018 0.000 0.936 184 T HN 0.442 nan 8.240 nan 0.000 0.457 185 L N 2.740 123.971 121.223 0.012 0.000 2.317 185 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 185 L C 0.303 177.178 176.870 0.009 0.000 1.024 185 L CA -0.790 54.057 54.840 0.012 0.000 0.810 185 L CB 1.873 43.936 42.059 0.006 0.000 1.240 185 L HN 0.714 nan 8.230 nan 0.000 0.427 186 T N 0.543 115.104 114.554 0.011 0.000 2.863 186 T HA 0.250 4.600 4.350 -0.000 0.000 0.285 186 T C -0.605 174.099 174.700 0.007 0.000 1.009 186 T CA -0.213 61.892 62.100 0.008 0.000 0.989 186 T CB 1.389 70.262 68.868 0.009 0.000 1.004 186 T HN 0.718 nan 8.240 nan 0.000 0.455 187 D N 1.759 122.162 120.400 0.004 0.000 2.848 187 D HA -0.148 4.492 4.640 -0.000 0.000 0.245 187 D C -0.498 175.803 176.300 0.001 0.000 1.122 187 D CA 0.369 54.370 54.000 0.003 0.000 0.769 187 D CB -1.083 39.720 40.800 0.004 0.000 1.025 187 D HN 0.223 nan 8.370 nan 0.000 0.423 188 V N 0.900 120.813 119.914 -0.001 0.000 2.567 188 V HA 0.595 4.715 4.120 -0.000 0.000 0.289 188 V C 0.852 176.942 176.094 -0.007 0.000 1.049 188 V CA -0.617 61.680 62.300 -0.005 0.000 0.969 188 V CB 2.011 33.830 31.823 -0.006 0.000 0.995 188 V HN 0.176 nan 8.190 nan 0.000 0.471 189 V N 4.661 124.569 119.914 -0.010 0.000 2.482 189 V HA 0.391 4.511 4.120 -0.000 0.000 0.295 189 V C -0.222 175.864 176.094 -0.014 0.000 1.026 189 V CA -0.961 61.333 62.300 -0.011 0.000 0.856 189 V CB 1.697 33.513 31.823 -0.011 0.000 1.001 189 V HN 0.812 nan 8.190 nan 0.000 0.424 190 K N 3.697 124.089 120.400 -0.012 0.000 2.299 190 K HA 0.566 4.886 4.320 -0.000 0.000 0.268 190 K C 0.555 177.148 176.600 -0.012 0.000 1.075 190 K CA -0.184 56.095 56.287 -0.013 0.000 0.936 190 K CB 1.685 34.179 32.500 -0.011 0.000 1.228 190 K HN 0.875 nan 8.250 nan 0.000 0.454 191 G N 0.692 109.483 108.800 -0.014 0.000 2.557 191 G HA2 0.327 4.287 3.960 -0.000 0.000 0.292 191 G HA3 0.327 4.287 3.960 -0.000 0.000 0.292 191 G C 0.751 175.644 174.900 -0.012 0.000 1.237 191 G CA -0.473 44.619 45.100 -0.013 0.000 0.978 191 G HN 0.579 nan 8.290 nan 0.000 0.498 192 A N -0.697 122.116 122.820 -0.011 0.000 2.119 192 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 192 A C 1.228 178.806 177.584 -0.010 0.000 1.153 192 A CA 1.877 53.908 52.037 -0.009 0.000 0.692 192 A CB -0.028 18.967 19.000 -0.008 0.000 0.799 192 A HN 0.665 nan 8.150 nan 0.000 0.458 193 D N -1.920 118.472 120.400 -0.013 0.000 2.848 193 D HA 0.128 4.768 4.640 -0.000 0.000 0.303 193 D C -0.296 175.992 176.300 -0.019 0.000 1.665 193 D CA 0.616 54.607 54.000 -0.014 0.000 0.807 193 D CB -0.713 40.079 40.800 -0.013 0.000 1.288 193 D HN 0.330 nan 8.370 nan 0.000 0.441 194 S N -0.706 114.981 115.700 -0.021 0.000 2.588 194 S HA 0.776 5.246 4.470 -0.000 0.000 0.269 194 S C -1.510 173.073 174.600 -0.028 0.000 1.157 194 S CA -0.925 57.258 58.200 -0.028 0.000 0.824 194 S CB 2.470 65.653 63.200 -0.028 0.000 1.126 194 S HN 0.270 nan 8.310 nan 0.000 0.464 195 L N 1.380 122.582 121.223 -0.036 0.000 2.549 195 L HA 0.820 5.160 4.340 -0.000 0.000 0.259 195 L C -1.031 175.813 176.870 -0.043 0.000 0.934 195 L CA 0.250 55.070 54.840 -0.034 0.000 0.865 195 L CB 2.076 44.115 42.059 -0.033 0.000 1.352 195 L HN 1.280 nan 8.230 nan 0.000 0.410 196 S N 3.449 119.129 115.700 -0.033 0.000 2.588 196 S HA 1.053 5.523 4.470 -0.000 0.000 0.275 196 S C -1.046 173.542 174.600 -0.019 0.000 1.130 196 S CA 0.089 58.268 58.200 -0.034 0.000 0.855 196 S CB 2.185 65.367 63.200 -0.030 0.000 1.116 196 S HN 1.681 nan 8.310 nan 0.000 0.472 197 A N 1.344 124.158 122.820 -0.010 0.000 2.567 197 A HA 0.648 4.968 4.320 -0.000 0.000 0.291 197 A C -1.754 175.841 177.584 0.018 0.000 1.048 197 A CA -0.771 51.268 52.037 0.003 0.000 0.661 197 A CB 0.477 19.479 19.000 0.003 0.000 1.288 197 A HN 0.919 nan 8.150 nan 0.000 0.424 198 I N 1.285 121.867 120.570 0.021 0.000 2.336 198 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 198 I C -1.024 175.113 176.117 0.033 0.000 0.991 198 I CA -0.754 60.564 61.300 0.030 0.000 1.227 198 I CB 1.394 39.407 38.000 0.021 0.000 1.366 198 I HN 0.582 nan 8.210 nan 0.000 0.466 199 L N 6.569 127.819 121.223 0.046 0.000 2.346 199 L HA 0.775 5.115 4.340 -0.000 0.000 0.274 199 L C -2.661 174.227 176.870 0.030 0.000 1.007 199 L CA -2.181 52.685 54.840 0.043 0.000 0.818 199 L CB -0.124 41.973 42.059 0.064 0.000 1.284 199 L HN 0.234 nan 8.230 nan 0.000 0.424 200 P HA 0.243 nan 4.420 nan 0.000 0.271 200 P C 0.578 177.880 177.300 0.003 0.000 1.244 200 P CA -0.217 62.889 63.100 0.011 0.000 0.793 200 P CB 0.473 32.179 31.700 0.010 0.000 0.984 201 G N -0.044 108.754 108.800 -0.004 0.000 3.574 201 G HA2 0.062 4.022 3.960 -0.000 0.000 0.262 201 G HA3 0.062 4.022 3.960 -0.000 0.000 0.262 201 G C 0.231 175.120 174.900 -0.019 0.000 1.231 201 G CA -0.100 44.990 45.100 -0.016 0.000 1.608 201 G HN 0.573 nan 8.290 nan 0.000 0.628 202 D N -0.009 120.382 120.400 -0.014 0.000 2.527 202 D HA 0.204 4.844 4.640 -0.000 0.000 0.249 202 D C 1.576 177.863 176.300 -0.021 0.000 1.029 202 D CA 0.288 54.281 54.000 -0.013 0.000 0.951 202 D CB -0.285 40.514 40.800 -0.002 0.000 1.093 202 D HN 0.258 nan 8.370 nan 0.000 0.464 203 I N 0.784 121.342 120.570 -0.020 0.000 2.581 203 I HA 0.690 4.860 4.170 -0.000 0.000 0.288 203 I C 0.879 176.955 176.117 -0.068 0.000 1.047 203 I CA -1.087 60.195 61.300 -0.030 0.000 1.374 203 I CB 0.063 38.057 38.000 -0.010 0.000 1.423 203 I HN 0.471 nan 8.210 nan 0.000 0.549 204 A N 3.133 125.905 122.820 -0.079 0.000 2.332 204 A HA 0.498 4.818 4.320 -0.000 0.000 0.258 204 A C 1.086 178.553 177.584 -0.194 0.000 1.087 204 A CA 0.182 52.143 52.037 -0.126 0.000 0.802 204 A CB 0.024 18.966 19.000 -0.097 0.000 1.042 204 A HN 1.019 nan 8.150 nan 0.000 0.489 205 E N 0.507 120.510 120.200 -0.328 0.000 2.038 205 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 205 E C 1.102 177.556 176.600 -0.243 0.000 1.000 205 E CA 2.132 58.190 56.400 -0.570 0.000 0.803 205 E CB -0.062 29.203 29.700 -0.725 0.000 0.750 205 E HN 0.746 nan 8.360 nan 0.000 0.448 206 D N 0.376 120.686 120.400 -0.150 0.000 2.116 206 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 206 D C 1.501 177.767 176.300 -0.057 0.000 0.998 206 D CA 1.321 55.279 54.000 -0.071 0.000 0.836 206 D CB -0.397 40.366 40.800 -0.062 0.000 0.951 206 D HN 0.189 nan 8.370 nan 0.000 0.449 207 D N 0.259 120.621 120.400 -0.064 0.000 2.104 207 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 207 D C 2.330 178.608 176.300 -0.038 0.000 0.994 207 D CA 0.531 54.501 54.000 -0.050 0.000 0.830 207 D CB -0.421 40.356 40.800 -0.038 0.000 0.959 207 D HN 0.294 nan 8.370 nan 0.000 0.452 208 I N 0.828 121.393 120.570 -0.008 0.000 2.179 208 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 208 I C 2.319 178.472 176.117 0.059 0.000 1.088 208 I CA 1.164 62.495 61.300 0.052 0.000 1.357 208 I CB -0.459 37.623 38.000 0.136 0.000 1.051 208 I HN -0.007 nan 8.210 nan 0.000 0.409 209 T N 0.883 115.493 114.554 0.094 0.000 2.684 209 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 209 T C 2.099 176.767 174.700 -0.054 0.000 1.036 209 T CA 1.558 63.702 62.100 0.073 0.000 1.148 209 T CB -0.419 68.513 68.868 0.107 0.000 0.863 209 T HN 0.488 nan 8.240 nan 0.000 0.436 210 A N 1.417 124.173 122.820 -0.107 0.000 1.883 210 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 210 A C 2.689 179.983 177.584 -0.482 0.000 1.186 210 A CA 2.121 54.022 52.037 -0.228 0.000 0.624 210 A CB -1.164 17.723 19.000 -0.190 0.000 0.822 210 A HN 0.510 nan 8.150 nan 0.000 0.444 211 V N -1.483 118.177 119.914 -0.423 0.000 2.667 211 V HA -0.070 4.050 4.120 -0.000 0.000 0.252 211 V C 2.068 177.991 176.094 -0.285 0.000 1.065 211 V CA 1.787 63.725 62.300 -0.603 0.000 1.083 211 V CB -0.569 31.180 31.823 -0.124 0.000 0.692 211 V HN 0.469 nan 8.190 nan 0.000 0.468 212 L N -0.316 120.834 121.223 -0.122 0.000 2.217 212 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 212 L C 2.512 179.373 176.870 -0.014 0.000 1.107 212 L CA 1.540 56.371 54.840 -0.015 0.000 0.783 212 L CB -0.615 41.446 42.059 0.003 0.000 0.919 212 L HN 0.441 nan 8.230 nan 0.000 0.442 213 C N -0.497 118.747 119.300 -0.093 0.000 2.511 213 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 213 C C 2.353 177.374 174.990 0.052 0.000 1.451 213 C CA -0.248 58.745 59.018 -0.042 0.000 1.735 213 C CB -1.482 26.216 27.740 -0.071 0.000 1.704 213 C HN 0.375 nan 8.230 nan 0.000 0.571 214 F N 0.645 120.608 119.950 0.022 0.000 2.325 214 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 214 F C 2.089 177.899 175.800 0.016 0.000 1.090 214 F CA 1.224 59.236 58.000 0.021 0.000 1.392 214 F CB -0.570 38.446 39.000 0.026 0.000 1.053 214 F HN 0.134 nan 8.300 nan 0.000 0.521 215 V N -0.338 119.700 119.914 0.207 0.000 2.721 215 V HA 0.118 4.238 4.120 -0.000 0.000 0.236 215 V C 1.100 177.234 176.094 0.067 0.000 1.116 215 V CA 0.394 62.762 62.300 0.113 0.000 1.148 215 V CB -0.426 31.452 31.823 0.092 0.000 0.886 215 V HN 0.072 nan 8.190 nan 0.000 0.490 216 I N -1.549 119.049 120.570 0.047 0.000 3.674 216 I HA 0.584 4.753 4.170 -0.000 0.000 0.287 216 I C -0.297 175.829 176.117 0.015 0.000 1.270 216 I CA -0.710 60.603 61.300 0.021 0.000 0.949 216 I CB 0.997 38.998 38.000 0.002 0.000 1.474 216 I HN 0.029 nan 8.210 nan 0.000 0.636 217 E N 0.761 120.963 120.200 0.003 0.000 2.214 217 E HA 0.357 4.707 4.350 -0.000 0.000 0.274 217 E C 0.731 177.327 176.600 -0.008 0.000 0.977 217 E CA -0.427 55.974 56.400 0.001 0.000 0.827 217 E CB 1.889 31.590 29.700 0.001 0.000 1.130 217 E HN 0.728 nan 8.360 nan 0.000 0.394 218 A N 2.706 125.524 122.820 -0.005 0.000 1.958 218 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 218 A C 1.363 178.940 177.584 -0.011 0.000 1.178 218 A CA 2.367 54.402 52.037 -0.003 0.000 0.642 218 A CB -0.620 18.384 19.000 0.006 0.000 0.816 218 A HN 0.650 nan 8.150 nan 0.000 0.453 219 D N -0.706 119.687 120.400 -0.012 0.000 2.378 219 D HA -0.078 4.562 4.640 -0.000 0.000 0.227 219 D C 1.272 177.551 176.300 -0.035 0.000 1.012 219 D CA 0.799 54.788 54.000 -0.018 0.000 0.905 219 D CB -0.472 40.321 40.800 -0.011 0.000 0.895 219 D HN 0.632 nan 8.370 nan 0.000 0.532 220 Q N -0.265 119.508 119.800 -0.044 0.000 2.247 220 Q HA 0.320 4.660 4.340 -0.000 0.000 0.204 220 Q C -0.061 175.877 176.000 -0.103 0.000 0.872 220 Q CA -0.025 55.742 55.803 -0.059 0.000 0.951 220 Q CB 0.915 29.626 28.738 -0.044 0.000 1.099 220 Q HN 0.396 nan 8.270 nan 0.000 0.501 221 I N 0.582 121.074 120.570 -0.131 0.000 2.406 221 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 221 I C -0.504 175.420 176.117 -0.322 0.000 0.999 221 I CA -0.517 60.625 61.300 -0.263 0.000 1.124 221 I CB 2.196 40.040 38.000 -0.259 0.000 1.289 221 I HN -0.203 nan 8.210 nan 0.000 0.441 222 T N 5.656 119.947 114.554 -0.438 0.000 2.881 222 T HA 0.598 4.948 4.350 -0.000 0.000 0.290 222 T C -0.792 173.628 174.700 -0.466 0.000 1.000 222 T CA -0.477 61.431 62.100 -0.320 0.000 0.978 222 T CB 1.098 69.879 68.868 -0.146 0.000 0.997 222 T HN 0.110 nan 8.240 nan 0.000 0.443 223 F N 2.332 122.277 119.950 -0.009 0.000 2.482 223 F HA 0.556 5.083 4.527 -0.000 0.000 0.331 223 F C 0.600 176.395 175.800 -0.007 0.000 1.115 223 F CA -0.988 57.007 58.000 -0.009 0.000 0.955 223 F CB 1.633 40.627 39.000 -0.010 0.000 1.136 223 F HN 0.575 nan 8.300 nan 0.000 0.452 224 E N 0.091 120.381 120.200 0.151 0.000 2.317 224 E HA 0.557 4.907 4.350 -0.000 0.000 0.270 224 E C -1.422 175.224 176.600 0.077 0.000 0.885 224 E CA -1.116 55.336 56.400 0.087 0.000 0.760 224 E CB 1.751 31.476 29.700 0.042 0.000 1.227 224 E HN 0.395 nan 8.360 nan 0.000 0.434 225 T N 1.620 116.205 114.554 0.053 0.000 2.814 225 T HA 0.446 4.796 4.350 -0.000 0.000 0.297 225 T C 0.060 174.777 174.700 0.029 0.000 0.956 225 T CA -0.149 61.973 62.100 0.037 0.000 1.123 225 T CB 0.643 69.526 68.868 0.025 0.000 0.902 225 T HN 0.632 nan 8.240 nan 0.000 0.528 226 V N 0.000 119.930 119.914 0.026 0.000 2.409 226 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 226 V CA 0.000 62.312 62.300 0.020 0.000 1.235 226 V CB 0.000 31.835 31.823 0.020 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556