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 1ffg_1_B DATA FIRST_RESID 159 DATA SEQUENCE PRRIILSRLK AGEVDLLEEE LGHLTTLTDV VKGADSLSAI LPGDIAEDDI DATA SEQUENCE TAVLCFVIEA DQITFETV 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 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P C 0.000 177.314 177.300 0.023 0.000 1.155 159 P CA 0.000 63.108 63.100 0.014 0.000 0.800 159 P CB 0.000 31.708 31.700 0.013 0.000 0.726 160 R N 0.549 121.069 120.500 0.034 0.000 2.711 160 R HA 0.827 5.167 4.340 0.000 0.000 0.284 160 R C 0.031 176.382 176.300 0.084 0.000 0.968 160 R CA -0.685 55.451 56.100 0.060 0.000 0.924 160 R CB 1.634 31.970 30.300 0.060 0.000 1.162 160 R HN 0.665 nan 8.270 nan 0.000 0.465 161 R N 3.951 124.508 120.500 0.096 0.000 2.514 161 R HA 0.473 4.813 4.340 0.000 0.000 0.301 161 R C -1.102 175.246 176.300 0.079 0.000 0.962 161 R CA -0.569 55.574 56.100 0.072 0.000 0.882 161 R CB 1.106 31.428 30.300 0.036 0.000 1.143 161 R HN 0.671 nan 8.270 nan 0.000 0.452 162 I N 5.548 126.130 120.570 0.020 0.000 2.493 162 I HA 0.448 4.619 4.170 0.000 0.000 0.298 162 I C -1.220 174.809 176.117 -0.147 0.000 0.998 162 I CA -1.022 60.200 61.300 -0.130 0.000 1.137 162 I CB 1.292 39.207 38.000 -0.142 0.000 1.310 162 I HN 0.678 nan 8.210 nan 0.000 0.445 163 I N 7.803 128.243 120.570 -0.216 0.000 2.499 163 I HA 0.353 4.523 4.170 0.000 0.000 0.288 163 I C -1.075 174.939 176.117 -0.171 0.000 1.048 163 I CA -0.561 60.651 61.300 -0.146 0.000 1.062 163 I CB 1.916 39.855 38.000 -0.101 0.000 1.238 163 I HN 0.373 nan 8.210 nan 0.000 0.426 164 L N 5.364 126.512 121.223 -0.125 0.000 2.313 164 L HA 0.605 4.945 4.340 0.000 0.000 0.283 164 L C -0.251 176.576 176.870 -0.072 0.000 1.013 164 L CA -0.287 54.488 54.840 -0.108 0.000 0.816 164 L CB 1.759 43.763 42.059 -0.092 0.000 1.236 164 L HN 0.558 nan 8.230 nan 0.000 0.419 165 S N 1.342 117.004 115.700 -0.063 0.000 2.689 165 S HA 0.549 5.019 4.470 0.000 0.000 0.306 165 S C -0.066 174.514 174.600 -0.033 0.000 1.104 165 S CA -0.903 57.270 58.200 -0.044 0.000 0.973 165 S CB 1.831 65.005 63.200 -0.042 0.000 1.121 165 S HN 0.656 nan 8.310 nan 0.000 0.523 166 R N 0.110 120.595 120.500 -0.025 0.000 3.416 166 R HA -0.161 4.179 4.340 0.000 0.000 0.263 166 R C -0.871 175.420 176.300 -0.016 0.000 1.053 166 R CA 0.212 56.301 56.100 -0.018 0.000 0.705 166 R CB -2.012 28.279 30.300 -0.016 0.000 1.124 166 R HN 0.449 nan 8.270 nan 0.000 0.444 167 L N 0.926 122.138 121.223 -0.018 0.000 2.417 167 L HA 0.255 4.595 4.340 0.000 0.000 0.268 167 L C 1.177 178.041 176.870 -0.010 0.000 1.158 167 L CA -0.078 54.754 54.840 -0.015 0.000 0.819 167 L CB 0.628 42.677 42.059 -0.018 0.000 1.112 167 L HN 0.071 nan 8.230 nan 0.000 0.458 168 K N 1.358 121.754 120.400 -0.006 0.000 2.209 168 K HA 0.542 4.862 4.320 0.000 0.000 0.238 168 K C -0.168 176.430 176.600 -0.003 0.000 1.028 168 K CA -0.832 55.453 56.287 -0.004 0.000 0.935 168 K CB 0.675 33.174 32.500 -0.000 0.000 1.162 168 K HN 0.648 nan 8.250 nan 0.000 0.485 169 A N 0.349 123.167 122.820 -0.002 0.000 2.545 169 A HA 0.334 4.654 4.320 0.000 0.000 0.253 169 A C 1.139 178.723 177.584 -0.001 0.000 1.074 169 A CA 1.009 53.044 52.037 -0.002 0.000 0.760 169 A CB -1.202 17.797 19.000 -0.001 0.000 1.005 169 A HN 0.886 nan 8.150 nan 0.000 0.506 170 G N 1.939 110.738 108.800 -0.002 0.000 2.225 170 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 170 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 170 G C 0.700 175.599 174.900 -0.001 0.000 0.988 170 G CA 0.709 45.809 45.100 -0.001 0.000 0.625 170 G HN 0.757 nan 8.290 nan 0.000 0.527 171 E N 0.052 120.250 120.200 -0.002 0.000 2.216 171 E HA 0.100 4.450 4.350 0.000 0.000 0.192 171 E C 2.547 179.141 176.600 -0.009 0.000 0.988 171 E CA 0.926 57.325 56.400 -0.003 0.000 0.834 171 E CB 0.023 29.721 29.700 -0.002 0.000 0.772 171 E HN 0.432 nan 8.360 nan 0.000 0.479 172 V N 2.226 122.133 119.914 -0.012 0.000 2.255 172 V HA -0.276 3.844 4.120 0.000 0.000 0.247 172 V C 1.788 177.871 176.094 -0.018 0.000 1.051 172 V CA 2.099 64.389 62.300 -0.017 0.000 1.018 172 V CB -0.411 31.402 31.823 -0.015 0.000 0.641 172 V HN 0.199 nan 8.190 nan 0.000 0.445 173 D N -0.230 120.162 120.400 -0.014 0.000 2.097 173 D HA -0.138 4.502 4.640 0.000 0.000 0.195 173 D C 1.990 178.278 176.300 -0.019 0.000 0.989 173 D CA 1.252 55.243 54.000 -0.015 0.000 0.827 173 D CB -0.410 40.385 40.800 -0.008 0.000 0.966 173 D HN 0.344 nan 8.370 nan 0.000 0.456 174 L N 0.825 122.041 121.223 -0.012 0.000 1.989 174 L HA -0.156 4.184 4.340 0.000 0.000 0.211 174 L C 2.180 179.036 176.870 -0.024 0.000 1.071 174 L CA 1.568 56.402 54.840 -0.009 0.000 0.749 174 L CB -0.705 41.358 42.059 0.006 0.000 0.890 174 L HN 0.008 nan 8.230 nan 0.000 0.431 175 L N -0.547 120.664 121.223 -0.021 0.000 2.131 175 L HA -0.198 4.143 4.340 0.000 0.000 0.210 175 L C 2.610 179.450 176.870 -0.050 0.000 1.092 175 L CA 1.563 56.386 54.840 -0.028 0.000 0.759 175 L CB -0.654 41.391 42.059 -0.023 0.000 0.903 175 L HN 0.497 nan 8.230 nan 0.000 0.435 176 E N 0.540 120.711 120.200 -0.049 0.000 2.051 176 E HA -0.300 4.050 4.350 0.000 0.000 0.192 176 E C 2.089 178.631 176.600 -0.096 0.000 0.991 176 E CA 1.530 57.896 56.400 -0.056 0.000 0.799 176 E CB 0.023 29.699 29.700 -0.041 0.000 0.748 176 E HN 0.478 nan 8.360 nan 0.000 0.449 177 E N -0.055 120.075 120.200 -0.116 0.000 2.077 177 E HA -0.222 4.129 4.350 0.000 0.000 0.193 177 E C 1.981 178.296 176.600 -0.474 0.000 0.989 177 E CA 1.072 57.343 56.400 -0.216 0.000 0.800 177 E CB 0.105 29.730 29.700 -0.125 0.000 0.746 177 E HN 0.226 nan 8.360 nan 0.000 0.452 178 E N 0.676 120.702 120.200 -0.290 0.000 2.058 178 E HA -0.189 4.161 4.350 0.000 0.000 0.194 178 E C 2.340 178.829 176.600 -0.185 0.000 0.997 178 E CA 0.808 57.068 56.400 -0.233 0.000 0.801 178 E CB -0.347 29.339 29.700 -0.022 0.000 0.746 178 E HN 0.378 nan 8.360 nan 0.000 0.450 179 L N 0.242 121.396 121.223 -0.114 0.000 2.083 179 L HA -0.108 4.232 4.340 0.000 0.000 0.209 179 L C 2.430 179.265 176.870 -0.058 0.000 1.083 179 L CA 1.259 56.068 54.840 -0.050 0.000 0.752 179 L CB -0.602 41.440 42.059 -0.029 0.000 0.899 179 L HN 0.194 nan 8.230 nan 0.000 0.433 180 G N -1.573 107.153 108.800 -0.125 0.000 2.470 180 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 180 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 180 G C 1.152 176.053 174.900 0.001 0.000 1.121 180 G CA 0.531 45.587 45.100 -0.074 0.000 0.766 180 G HN 0.526 nan 8.290 nan 0.000 0.553 181 H N -0.560 118.528 119.070 0.031 0.000 2.512 181 H HA 0.216 4.773 4.556 0.001 0.000 0.279 181 H C 2.265 177.611 175.328 0.031 0.000 0.999 181 H CA 0.199 56.266 56.048 0.031 0.000 1.283 181 H CB 0.227 30.013 29.762 0.040 0.000 1.421 181 H HN 0.281 nan 8.280 nan 0.000 0.554 182 L N -0.765 120.535 121.223 0.128 0.000 2.354 182 L HA 0.150 4.490 4.340 0.000 0.000 0.212 182 L C 0.927 177.831 176.870 0.056 0.000 1.091 182 L CA 0.382 55.273 54.840 0.085 0.000 0.828 182 L CB 0.563 42.663 42.059 0.067 0.000 0.973 182 L HN 0.096 nan 8.230 nan 0.000 0.461 183 T N -1.786 112.796 114.554 0.047 0.000 2.658 183 T HA 0.240 4.591 4.350 0.000 0.000 0.305 183 T C -1.295 173.423 174.700 0.029 0.000 1.551 183 T CA -0.393 61.728 62.100 0.035 0.000 0.985 183 T CB 1.806 70.694 68.868 0.033 0.000 1.731 183 T HN -0.169 nan 8.240 nan 0.000 0.486 184 T N 2.765 117.333 114.554 0.024 0.000 2.821 184 T HA 0.561 4.912 4.350 0.000 0.000 0.307 184 T C -0.144 174.566 174.700 0.016 0.000 1.034 184 T CA -0.415 61.696 62.100 0.019 0.000 0.953 184 T CB -0.027 68.851 68.868 0.018 0.000 0.968 184 T HN 0.396 nan 8.240 nan 0.000 0.462 185 L N 3.815 125.046 121.223 0.012 0.000 2.371 185 L HA 0.553 4.894 4.340 0.000 0.000 0.272 185 L C 1.092 177.967 176.870 0.008 0.000 1.124 185 L CA -0.553 54.293 54.840 0.011 0.000 0.816 185 L CB 0.618 42.678 42.059 0.003 0.000 1.129 185 L HN 0.659 nan 8.230 nan 0.000 0.448 186 T N -2.748 111.812 114.554 0.009 0.000 2.916 186 T HA 0.331 4.681 4.350 0.000 0.000 0.292 186 T C -0.160 174.543 174.700 0.005 0.000 1.064 186 T CA -0.716 61.389 62.100 0.007 0.000 1.011 186 T CB 1.762 70.635 68.868 0.008 0.000 1.152 186 T HN 0.617 nan 8.240 nan 0.000 0.510 187 D N -0.004 120.398 120.400 0.003 0.000 2.686 187 D HA -0.146 4.494 4.640 0.000 0.000 0.235 187 D C -0.347 175.952 176.300 -0.002 0.000 1.160 187 D CA 0.353 54.354 54.000 0.001 0.000 0.645 187 D CB -1.340 39.462 40.800 0.003 0.000 1.039 187 D HN 0.588 nan 8.370 nan 0.000 0.423 188 V N 0.942 120.854 119.914 -0.004 0.000 2.470 188 V HA 0.214 4.334 4.120 0.000 0.000 0.276 188 V C 0.881 176.970 176.094 -0.009 0.000 1.040 188 V CA -0.333 61.962 62.300 -0.008 0.000 1.008 188 V CB 1.560 33.378 31.823 -0.009 0.000 0.990 188 V HN 0.127 nan 8.190 nan 0.000 0.477 189 V N 6.595 126.502 119.914 -0.013 0.000 2.334 189 V HA 0.350 4.470 4.120 0.000 0.000 0.281 189 V C 0.159 176.244 176.094 -0.016 0.000 1.016 189 V CA -0.913 61.379 62.300 -0.013 0.000 0.832 189 V CB 1.338 33.154 31.823 -0.013 0.000 0.999 189 V HN 0.776 nan 8.190 nan 0.000 0.439 190 K N 4.240 124.631 120.400 -0.014 0.000 2.266 190 K HA 0.489 4.809 4.320 0.000 0.000 0.274 190 K C 0.652 177.244 176.600 -0.014 0.000 1.090 190 K CA -0.188 56.090 56.287 -0.015 0.000 0.925 190 K CB 1.789 34.281 32.500 -0.013 0.000 1.225 190 K HN 0.821 nan 8.250 nan 0.000 0.458 191 G N 0.873 109.664 108.800 -0.016 0.000 2.535 191 G HA2 0.272 4.232 3.960 0.000 0.000 0.282 191 G HA3 0.272 4.232 3.960 0.000 0.000 0.282 191 G C 0.849 175.741 174.900 -0.013 0.000 1.350 191 G CA -0.246 44.846 45.100 -0.014 0.000 1.039 191 G HN 0.540 nan 8.290 nan 0.000 0.509 192 A N -0.902 121.911 122.820 -0.011 0.000 2.066 192 A HA 0.151 4.471 4.320 0.000 0.000 0.218 192 A C 1.337 178.915 177.584 -0.011 0.000 1.157 192 A CA 2.031 54.062 52.037 -0.010 0.000 0.670 192 A CB -0.057 18.938 19.000 -0.008 0.000 0.804 192 A HN 0.628 nan 8.150 nan 0.000 0.453 193 D N -1.864 118.528 120.400 -0.013 0.000 2.740 193 D HA 0.187 4.827 4.640 0.000 0.000 0.305 193 D C -0.188 176.100 176.300 -0.020 0.000 1.583 193 D CA 0.492 54.484 54.000 -0.015 0.000 0.790 193 D CB -0.603 40.189 40.800 -0.013 0.000 1.187 193 D HN 0.268 nan 8.370 nan 0.000 0.447 194 S N -0.614 115.073 115.700 -0.022 0.000 2.579 194 S HA 0.751 5.221 4.470 0.000 0.000 0.272 194 S C -1.306 173.276 174.600 -0.030 0.000 1.141 194 S CA -0.967 57.215 58.200 -0.029 0.000 0.843 194 S CB 2.258 65.441 63.200 -0.029 0.000 1.122 194 S HN 0.291 nan 8.310 nan 0.000 0.468 195 L N 1.957 123.157 121.223 -0.039 0.000 2.493 195 L HA 0.758 5.098 4.340 0.000 0.000 0.265 195 L C -1.019 175.821 176.870 -0.049 0.000 0.954 195 L CA -0.186 54.631 54.840 -0.039 0.000 0.844 195 L CB 2.057 44.092 42.059 -0.040 0.000 1.302 195 L HN 1.160 nan 8.230 nan 0.000 0.405 196 S N 3.508 119.185 115.700 -0.039 0.000 2.568 196 S HA 1.033 5.503 4.470 0.000 0.000 0.293 196 S C -0.756 173.828 174.600 -0.026 0.000 1.089 196 S CA -0.108 58.069 58.200 -0.040 0.000 0.945 196 S CB 2.375 65.555 63.200 -0.033 0.000 1.077 196 S HN 1.117 nan 8.310 nan 0.000 0.485 197 A N 1.176 123.984 122.820 -0.019 0.000 2.566 197 A HA 0.712 5.032 4.320 0.000 0.000 0.290 197 A C -1.609 175.982 177.584 0.011 0.000 1.071 197 A CA -0.879 51.156 52.037 -0.004 0.000 0.658 197 A CB 0.661 19.658 19.000 -0.004 0.000 1.285 197 A HN 0.865 nan 8.150 nan 0.000 0.427 198 I N 1.071 121.651 120.570 0.017 0.000 2.354 198 I HA 0.365 4.535 4.170 0.000 0.000 0.292 198 I C -0.813 175.324 176.117 0.034 0.000 0.989 198 I CA -0.445 60.872 61.300 0.028 0.000 1.188 198 I CB 1.400 39.412 38.000 0.020 0.000 1.342 198 I HN 0.461 nan 8.210 nan 0.000 0.457 199 L N 8.006 129.260 121.223 0.051 0.000 2.295 199 L HA 0.346 4.686 4.340 0.000 0.000 0.285 199 L C -1.579 175.312 176.870 0.034 0.000 1.035 199 L CA -1.447 53.424 54.840 0.052 0.000 0.806 199 L CB 1.156 43.267 42.059 0.087 0.000 1.214 199 L HN 0.363 nan 8.230 nan 0.000 0.426 200 P HA -0.094 nan 4.420 nan 0.000 0.221 200 P C 0.955 178.260 177.300 0.008 0.000 1.145 200 P CA 1.100 64.208 63.100 0.015 0.000 0.795 200 P CB 0.292 32.000 31.700 0.013 0.000 0.775 201 G N 0.184 108.988 108.800 0.006 0.000 2.132 201 G HA2 -0.204 3.756 3.960 0.000 0.000 0.228 201 G HA3 -0.204 3.756 3.960 0.000 0.000 0.228 201 G C 0.385 175.276 174.900 -0.015 0.000 1.000 201 G CA 0.375 45.469 45.100 -0.010 0.000 0.693 201 G HN 0.458 nan 8.290 nan 0.000 0.515 202 D N -0.428 119.968 120.400 -0.006 0.000 2.339 202 D HA 0.282 4.922 4.640 0.000 0.000 0.217 202 D C 0.927 177.221 176.300 -0.010 0.000 1.050 202 D CA 0.058 54.054 54.000 -0.006 0.000 0.856 202 D CB 0.434 41.235 40.800 0.002 0.000 0.922 202 D HN 0.500 nan 8.370 nan 0.000 0.518 203 I N 0.342 120.901 120.570 -0.018 0.000 2.686 203 I HA 0.471 4.642 4.170 0.000 0.000 0.295 203 I C -0.299 175.783 176.117 -0.059 0.000 1.114 203 I CA -1.644 59.641 61.300 -0.025 0.000 1.038 203 I CB 2.184 40.180 38.000 -0.008 0.000 1.238 203 I HN -0.084 nan 8.210 nan 0.000 0.420 204 A N 4.150 126.929 122.820 -0.069 0.000 2.483 204 A HA 0.140 4.460 4.320 0.000 0.000 0.238 204 A C 0.939 178.424 177.584 -0.164 0.000 1.070 204 A CA 0.101 52.071 52.037 -0.111 0.000 0.770 204 A CB 0.121 19.069 19.000 -0.087 0.000 1.008 204 A HN 0.887 nan 8.150 nan 0.000 0.497 205 E N 0.811 120.830 120.200 -0.302 0.000 2.268 205 E HA -0.150 4.200 4.350 0.000 0.000 0.195 205 E C 0.444 176.881 176.600 -0.272 0.000 0.995 205 E CA 1.089 57.163 56.400 -0.544 0.000 0.836 205 E CB 0.030 29.008 29.700 -1.205 0.000 0.763 205 E HN 0.714 nan 8.360 nan 0.000 0.491 206 D N 0.865 121.165 120.400 -0.167 0.000 2.178 206 D HA -0.118 4.522 4.640 0.000 0.000 0.202 206 D C 1.296 177.567 176.300 -0.048 0.000 0.974 206 D CA 0.843 54.797 54.000 -0.076 0.000 0.841 206 D CB -0.092 40.668 40.800 -0.067 0.000 0.953 206 D HN 0.107 nan 8.370 nan 0.000 0.478 207 D N 0.120 120.487 120.400 -0.054 0.000 2.123 207 D HA -0.061 4.580 4.640 0.000 0.000 0.200 207 D C 2.210 178.496 176.300 -0.023 0.000 0.976 207 D CA 0.196 54.171 54.000 -0.041 0.000 0.831 207 D CB 0.019 40.800 40.800 -0.033 0.000 0.974 207 D HN 0.135 nan 8.370 nan 0.000 0.469 208 I N 1.310 121.890 120.570 0.017 0.000 2.163 208 I HA -0.216 3.954 4.170 0.000 0.000 0.243 208 I C 2.239 178.401 176.117 0.075 0.000 1.085 208 I CA 1.194 62.542 61.300 0.082 0.000 1.347 208 I CB -1.423 36.711 38.000 0.222 0.000 1.044 208 I HN 0.010 nan 8.210 nan 0.000 0.408 209 T N 1.550 116.175 114.554 0.117 0.000 2.652 209 T HA -0.186 4.164 4.350 0.000 0.000 0.267 209 T C 2.077 176.753 174.700 -0.040 0.000 1.039 209 T CA 1.911 64.060 62.100 0.082 0.000 1.153 209 T CB -0.463 68.478 68.868 0.121 0.000 0.863 209 T HN 0.470 nan 8.240 nan 0.000 0.428 210 A N 0.880 123.648 122.820 -0.086 0.000 1.883 210 A HA -0.095 4.225 4.320 0.000 0.000 0.217 210 A C 2.620 179.962 177.584 -0.403 0.000 1.186 210 A CA 1.723 53.642 52.037 -0.197 0.000 0.624 210 A CB -1.104 17.797 19.000 -0.166 0.000 0.822 210 A HN 0.368 nan 8.150 nan 0.000 0.444 211 V N -0.541 119.179 119.914 -0.323 0.000 2.358 211 V HA -0.198 3.922 4.120 0.000 0.000 0.246 211 V C 2.447 178.384 176.094 -0.261 0.000 1.047 211 V CA 1.740 63.793 62.300 -0.412 0.000 1.035 211 V CB -0.717 31.039 31.823 -0.112 0.000 0.658 211 V HN 0.465 nan 8.190 nan 0.000 0.452 212 L N -0.598 120.560 121.223 -0.109 0.000 2.201 212 L HA -0.117 4.223 4.340 0.000 0.000 0.212 212 L C 2.300 179.157 176.870 -0.022 0.000 1.105 212 L CA 1.535 56.358 54.840 -0.028 0.000 0.775 212 L CB -1.141 40.909 42.059 -0.016 0.000 0.913 212 L HN 0.369 nan 8.230 nan 0.000 0.440 213 C N -1.227 118.022 119.300 -0.086 0.000 2.466 213 C HA -0.111 4.349 4.460 0.000 0.000 0.283 213 C C 2.619 177.640 174.990 0.052 0.000 1.472 213 C CA 0.022 59.017 59.018 -0.038 0.000 1.765 213 C CB -1.692 26.011 27.740 -0.062 0.000 1.724 213 C HN 0.442 nan 8.230 nan 0.000 0.560 214 F N -0.127 119.835 119.950 0.020 0.000 2.234 214 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 214 F C 2.204 178.012 175.800 0.014 0.000 1.087 214 F CA 0.991 59.002 58.000 0.018 0.000 1.340 214 F CB 0.050 39.065 39.000 0.024 0.000 1.031 214 F HN 0.093 nan 8.300 nan 0.000 0.500 215 V N -0.052 119.987 119.914 0.208 0.000 2.690 215 V HA 0.037 4.157 4.120 0.000 0.000 0.240 215 V C 0.747 176.881 176.094 0.066 0.000 1.078 215 V CA 0.630 62.999 62.300 0.114 0.000 1.102 215 V CB 0.148 32.026 31.823 0.091 0.000 0.800 215 V HN 0.119 nan 8.190 nan 0.000 0.479 216 I N -2.873 117.724 120.570 0.046 0.000 3.540 216 I HA 0.652 4.822 4.170 0.000 0.000 0.288 216 I C -0.509 175.618 176.117 0.016 0.000 1.169 216 I CA -0.963 60.350 61.300 0.021 0.000 1.038 216 I CB 1.248 39.249 38.000 0.002 0.000 1.338 216 I HN -0.115 nan 8.210 nan 0.000 0.507 217 E N 0.717 120.920 120.200 0.004 0.000 2.248 217 E HA 0.381 4.731 4.350 0.000 0.000 0.272 217 E C 0.643 177.238 176.600 -0.007 0.000 1.008 217 E CA -0.441 55.961 56.400 0.002 0.000 0.856 217 E CB 1.881 31.582 29.700 0.002 0.000 1.120 217 E HN 0.726 nan 8.360 nan 0.000 0.397 218 A N 2.575 125.393 122.820 -0.003 0.000 1.978 218 A HA -0.243 4.077 4.320 0.000 0.000 0.220 218 A C 1.401 178.980 177.584 -0.009 0.000 1.170 218 A CA 2.244 54.279 52.037 -0.002 0.000 0.636 218 A CB -0.723 18.283 19.000 0.009 0.000 0.810 218 A HN 0.712 nan 8.150 nan 0.000 0.448 219 D N -1.003 119.392 120.400 -0.008 0.000 2.378 219 D HA -0.139 4.501 4.640 0.000 0.000 0.222 219 D C 1.575 177.858 176.300 -0.028 0.000 0.980 219 D CA 0.967 54.959 54.000 -0.013 0.000 0.907 219 D CB -0.283 40.513 40.800 -0.007 0.000 0.899 219 D HN 0.605 nan 8.370 nan 0.000 0.527 220 Q N -0.246 119.532 119.800 -0.036 0.000 2.360 220 Q HA 0.247 4.587 4.340 0.000 0.000 0.202 220 Q C -0.050 175.897 176.000 -0.089 0.000 0.915 220 Q CA 0.115 55.887 55.803 -0.051 0.000 0.943 220 Q CB 0.639 29.353 28.738 -0.040 0.000 1.064 220 Q HN 0.458 nan 8.270 nan 0.000 0.511 221 I N 0.353 120.858 120.570 -0.109 0.000 2.406 221 I HA 0.312 4.482 4.170 0.000 0.000 0.290 221 I C -0.436 175.537 176.117 -0.240 0.000 0.999 221 I CA -0.427 60.745 61.300 -0.215 0.000 1.124 221 I CB 2.263 40.135 38.000 -0.212 0.000 1.289 221 I HN -0.227 nan 8.210 nan 0.000 0.441 222 T N 5.463 119.808 114.554 -0.349 0.000 2.912 222 T HA 0.617 4.967 4.350 0.000 0.000 0.299 222 T C -0.888 173.575 174.700 -0.395 0.000 1.052 222 T CA -0.505 61.452 62.100 -0.239 0.000 0.996 222 T CB 1.281 70.084 68.868 -0.109 0.000 1.070 222 T HN 0.125 nan 8.240 nan 0.000 0.465 223 F N 2.008 121.952 119.950 -0.010 0.000 2.532 223 F HA 0.633 5.160 4.527 0.000 0.000 0.321 223 F C 0.494 176.289 175.800 -0.008 0.000 1.089 223 F CA -0.821 57.173 58.000 -0.010 0.000 0.926 223 F CB 1.952 40.945 39.000 -0.011 0.000 1.168 223 F HN 0.612 nan 8.300 nan 0.000 0.459 224 E N -0.412 119.895 120.200 0.178 0.000 2.412 224 E HA 0.437 4.787 4.350 0.000 0.000 0.279 224 E C -1.692 174.953 176.600 0.075 0.000 0.984 224 E CA -1.181 55.278 56.400 0.097 0.000 0.788 224 E CB 1.684 31.416 29.700 0.054 0.000 1.277 224 E HN 0.334 nan 8.360 nan 0.000 0.455 225 T N 1.496 116.079 114.554 0.048 0.000 2.761 225 T HA 0.252 4.602 4.350 0.000 0.000 0.296 225 T C 0.131 174.847 174.700 0.026 0.000 0.934 225 T CA -0.481 61.639 62.100 0.033 0.000 1.091 225 T CB 0.951 69.832 68.868 0.021 0.000 0.896 225 T HN 0.403 nan 8.240 nan 0.000 0.515 226 V N 0.000 119.929 119.914 0.025 0.000 0.000 226 V HA 0.000 4.120 4.120 0.000 0.000 0.000 226 V CA 0.000 62.311 62.300 0.018 0.000 0.000 226 V CB 0.000 31.834 31.823 0.018 0.000 0.000 226 V HN 0.000 nan 8.190 nan 0.000 0.000