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 2ftx_1_B DATA FIRST_RESID 155 DATA SEQUENCE ANENILKLKL YRSLGVILDL ENDQVLINRK NDGNIDILPL DNNLSDFYKT DATA SEQUENCE KYIWERLGK 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 155 A HA 0.000 nan 4.320 nan 0.000 0.244 155 A C 0.000 177.587 177.584 0.005 0.000 1.274 155 A CA 0.000 52.039 52.037 0.004 0.000 0.836 155 A CB 0.000 19.001 19.000 0.002 0.000 0.831 156 N N 0.409 119.114 118.700 0.007 0.000 2.701 156 N HA 0.459 5.199 4.740 0.000 0.000 0.290 156 N C 0.505 176.021 175.510 0.009 0.000 1.338 156 N CA -0.110 52.945 53.050 0.008 0.000 0.799 156 N CB 0.891 39.384 38.487 0.010 0.000 1.491 156 N HN 0.585 nan 8.380 nan 0.000 0.540 157 E N -0.197 120.009 120.200 0.010 0.000 2.077 157 E HA -0.144 4.206 4.350 0.000 0.000 0.193 157 E C 0.752 177.362 176.600 0.016 0.000 0.989 157 E CA 1.325 57.731 56.400 0.009 0.000 0.800 157 E CB -0.211 29.496 29.700 0.011 0.000 0.746 157 E HN 0.667 nan 8.360 nan 0.000 0.452 158 N N -0.053 118.663 118.700 0.027 0.000 2.309 158 N HA -0.100 4.641 4.740 0.000 0.000 0.182 158 N C 1.826 177.362 175.510 0.043 0.000 1.018 158 N CA 0.703 53.779 53.050 0.043 0.000 0.876 158 N CB 0.028 38.541 38.487 0.043 0.000 0.972 158 N HN 0.169 nan 8.380 nan 0.000 0.434 159 I N 0.890 121.476 120.570 0.027 0.000 2.226 159 I HA -0.259 3.911 4.170 0.000 0.000 0.245 159 I C 1.843 177.971 176.117 0.019 0.000 1.100 159 I CA 1.044 62.358 61.300 0.023 0.000 1.374 159 I CB -0.124 37.885 38.000 0.015 0.000 1.057 159 I HN 0.167 nan 8.210 nan 0.000 0.413 160 L N 0.137 121.364 121.223 0.007 0.000 2.027 160 L HA -0.192 4.148 4.340 0.000 0.000 0.206 160 L C 2.514 179.366 176.870 -0.031 0.000 1.074 160 L CA 1.378 56.211 54.840 -0.011 0.000 0.745 160 L CB -0.779 41.270 42.059 -0.018 0.000 0.898 160 L HN 0.119 nan 8.230 nan 0.000 0.433 161 K N 0.467 120.849 120.400 -0.029 0.000 2.059 161 K HA -0.209 4.111 4.320 0.000 0.000 0.212 161 K C 2.128 178.726 176.600 -0.003 0.000 1.050 161 K CA 1.480 57.720 56.287 -0.077 0.000 0.927 161 K CB -0.345 32.172 32.500 0.027 0.000 0.714 161 K HN 0.233 nan 8.250 nan 0.000 0.447 162 L N 0.955 122.247 121.223 0.116 0.000 2.046 162 L HA -0.226 4.114 4.340 0.000 0.000 0.208 162 L C 2.321 179.251 176.870 0.099 0.000 1.077 162 L CA 1.446 56.389 54.840 0.172 0.000 0.747 162 L CB -0.382 41.742 42.059 0.110 0.000 0.896 162 L HN 0.179 nan 8.230 nan 0.000 0.432 163 K N 0.029 120.450 120.400 0.035 0.000 2.103 163 K HA -0.216 4.104 4.320 0.000 0.000 0.207 163 K C 2.093 178.686 176.600 -0.011 0.000 1.048 163 K CA 1.301 57.595 56.287 0.012 0.000 0.930 163 K CB -0.264 32.234 32.500 -0.003 0.000 0.716 163 K HN 0.233 nan 8.250 nan 0.000 0.444 164 L N 0.090 121.272 121.223 -0.068 0.000 1.994 164 L HA -0.224 4.116 4.340 0.000 0.000 0.208 164 L C 2.116 178.917 176.870 -0.114 0.000 1.071 164 L CA 1.409 56.169 54.840 -0.132 0.000 0.745 164 L CB -0.286 41.626 42.059 -0.245 0.000 0.892 164 L HN 0.107 nan 8.230 nan 0.000 0.431 165 Y N 0.207 120.501 120.300 -0.010 0.000 2.081 165 Y HA -0.273 4.277 4.550 0.000 0.000 0.280 165 Y C 2.845 178.721 175.900 -0.040 0.000 1.163 165 Y CA 1.407 59.490 58.100 -0.028 0.000 1.135 165 Y CB -0.643 37.801 38.460 -0.026 0.000 0.970 165 Y HN 0.114 nan 8.280 nan 0.000 0.498 166 R N 0.226 120.810 120.500 0.140 0.000 2.117 166 R HA -0.158 4.182 4.340 0.000 0.000 0.243 166 R C 2.395 178.710 176.300 0.026 0.000 1.143 166 R CA 1.535 57.671 56.100 0.060 0.000 0.968 166 R CB -1.437 28.889 30.300 0.043 0.000 0.863 166 R HN 0.522 nan 8.270 nan 0.000 0.444 167 S N 0.627 116.337 115.700 0.016 0.000 2.469 167 S HA -0.051 4.419 4.470 0.000 0.000 0.238 167 S C 1.996 176.593 174.600 -0.005 0.000 0.998 167 S CA 0.730 58.929 58.200 -0.001 0.000 0.957 167 S CB -0.400 62.794 63.200 -0.011 0.000 0.764 167 S HN 0.289 nan 8.310 nan 0.000 0.514 168 L N 0.627 121.849 121.223 -0.001 0.000 2.478 168 L HA 0.272 4.613 4.340 0.000 0.000 0.223 168 L C 1.994 178.838 176.870 -0.043 0.000 1.140 168 L CA 0.452 55.278 54.840 -0.022 0.000 0.842 168 L CB -0.964 41.076 42.059 -0.032 0.000 0.953 168 L HN 0.598 nan 8.230 nan 0.000 0.452 169 G N 0.179 108.961 108.800 -0.030 0.000 2.141 169 G HA2 -0.221 3.739 3.960 0.000 0.000 0.231 169 G HA3 -0.221 3.739 3.960 0.000 0.000 0.231 169 G C 0.054 174.924 174.900 -0.050 0.000 0.984 169 G CA -0.091 44.986 45.100 -0.037 0.000 0.660 169 G HN 0.101 nan 8.290 nan 0.000 0.525 170 V N 1.443 121.326 119.914 -0.051 0.000 2.350 170 V HA 0.669 4.789 4.120 0.000 0.000 0.276 170 V C 0.418 176.489 176.094 -0.038 0.000 1.028 170 V CA -0.490 61.770 62.300 -0.067 0.000 0.860 170 V CB 1.438 33.193 31.823 -0.113 0.000 0.990 170 V HN 0.310 nan 8.190 nan 0.000 0.453 171 I N 5.724 126.273 120.570 -0.035 0.000 2.418 171 I HA 0.396 4.566 4.170 0.000 0.000 0.287 171 I C -0.280 175.820 176.117 -0.028 0.000 1.008 171 I CA -0.458 60.828 61.300 -0.023 0.000 1.104 171 I CB 1.758 39.750 38.000 -0.014 0.000 1.264 171 I HN 0.372 nan 8.210 nan 0.000 0.438 172 L N 5.408 126.613 121.223 -0.030 0.000 2.410 172 L HA 0.188 4.529 4.340 0.000 0.000 0.273 172 L C -0.019 176.839 176.870 -0.019 0.000 1.152 172 L CA 0.239 55.060 54.840 -0.032 0.000 0.855 172 L CB 0.249 42.285 42.059 -0.037 0.000 1.129 172 L HN 0.594 nan 8.230 nan 0.000 0.463 173 D N 3.332 123.722 120.400 -0.017 0.000 2.634 173 D HA 0.226 4.866 4.640 0.000 0.000 0.318 173 D C 0.861 177.153 176.300 -0.012 0.000 1.226 173 D CA -0.220 53.773 54.000 -0.012 0.000 0.899 173 D CB 0.456 41.251 40.800 -0.009 0.000 1.025 173 D HN 0.393 nan 8.370 nan 0.000 0.501 174 L N 0.416 121.631 121.223 -0.013 0.000 2.376 174 L HA 0.007 4.347 4.340 0.000 0.000 0.219 174 L C 2.002 178.866 176.870 -0.009 0.000 1.133 174 L CA 0.415 55.247 54.840 -0.012 0.000 0.816 174 L CB -0.134 41.917 42.059 -0.013 0.000 0.933 174 L HN 0.187 nan 8.230 nan 0.000 0.449 175 E N 0.925 121.121 120.200 -0.008 0.000 2.187 175 E HA -0.202 4.149 4.350 0.000 0.000 0.199 175 E C 0.964 177.560 176.600 -0.007 0.000 1.004 175 E CA 1.161 57.557 56.400 -0.007 0.000 0.813 175 E CB -0.206 29.491 29.700 -0.005 0.000 0.736 175 E HN 0.575 nan 8.360 nan 0.000 0.468 176 N N 0.686 119.381 118.700 -0.008 0.000 2.204 176 N HA -0.019 4.721 4.740 0.000 0.000 0.219 176 N C -0.534 174.970 175.510 -0.010 0.000 1.151 176 N CA 0.021 53.066 53.050 -0.008 0.000 0.867 176 N CB 0.672 39.154 38.487 -0.007 0.000 1.043 176 N HN -0.029 nan 8.380 nan 0.000 0.516 177 D N 1.840 122.233 120.400 -0.011 0.000 2.689 177 D HA -0.185 4.456 4.640 0.000 0.000 0.237 177 D C -0.318 175.973 176.300 -0.014 0.000 1.148 177 D CA 1.048 55.040 54.000 -0.013 0.000 0.656 177 D CB -0.733 40.059 40.800 -0.013 0.000 1.050 177 D HN 0.625 nan 8.370 nan 0.000 0.426 178 Q N -2.504 117.288 119.800 -0.013 0.000 2.626 178 Q HA 0.705 5.045 4.340 0.000 0.000 0.300 178 Q C -1.280 174.713 176.000 -0.013 0.000 0.988 178 Q CA -1.139 54.657 55.803 -0.012 0.000 0.761 178 Q CB 1.591 30.324 28.738 -0.009 0.000 1.494 178 Q HN -0.008 nan 8.270 nan 0.000 0.439 179 V N 1.385 121.294 119.914 -0.008 0.000 2.680 179 V HA 0.510 4.630 4.120 0.000 0.000 0.309 179 V C -0.516 175.579 176.094 0.001 0.000 1.052 179 V CA -0.800 61.493 62.300 -0.012 0.000 0.908 179 V CB 1.664 33.474 31.823 -0.021 0.000 1.001 179 V HN 0.621 nan 8.190 nan 0.000 0.431 180 L N 4.840 126.058 121.223 -0.007 0.000 2.325 180 L HA 0.684 5.024 4.340 0.000 0.000 0.278 180 L C -1.019 175.843 176.870 -0.015 0.000 1.023 180 L CA -0.594 54.245 54.840 -0.001 0.000 0.811 180 L CB 1.785 43.841 42.059 -0.004 0.000 1.249 180 L HN 0.452 nan 8.230 nan 0.000 0.431 181 I N 2.245 122.809 120.570 -0.010 0.000 2.439 181 I HA 0.247 4.418 4.170 0.000 0.000 0.285 181 I C -0.191 175.904 176.117 -0.036 0.000 1.021 181 I CA -0.014 61.261 61.300 -0.042 0.000 1.091 181 I CB 1.579 39.538 38.000 -0.068 0.000 1.242 181 I HN 0.577 nan 8.210 nan 0.000 0.439 182 N N 5.421 124.097 118.700 -0.040 0.000 2.898 182 N HA 0.227 4.967 4.740 0.000 0.000 0.245 182 N C 0.915 176.403 175.510 -0.037 0.000 1.185 182 N CA -0.357 52.675 53.050 -0.030 0.000 0.879 182 N CB 0.584 39.059 38.487 -0.020 0.000 1.157 182 N HN 0.493 nan 8.380 nan 0.000 0.503 183 R N 1.970 122.444 120.500 -0.043 0.000 2.140 183 R HA 0.171 4.512 4.340 0.000 0.000 0.213 183 R C 1.163 177.445 176.300 -0.029 0.000 1.059 183 R CA 1.350 57.423 56.100 -0.044 0.000 1.000 183 R CB 0.202 30.466 30.300 -0.059 0.000 0.910 183 R HN 0.331 nan 8.270 nan 0.000 0.455 184 K N -0.381 120.005 120.400 -0.024 0.000 2.348 184 K HA 0.137 4.457 4.320 0.000 0.000 0.194 184 K C 0.053 176.645 176.600 -0.012 0.000 1.052 184 K CA 0.264 56.541 56.287 -0.017 0.000 1.004 184 K CB 0.215 32.706 32.500 -0.015 0.000 0.873 184 K HN 0.097 nan 8.250 nan 0.000 0.523 185 N N 2.510 121.202 118.700 -0.012 0.000 2.738 185 N HA -0.150 4.590 4.740 0.000 0.000 0.249 185 N C -0.772 174.734 175.510 -0.007 0.000 1.047 185 N CA 1.018 54.062 53.050 -0.009 0.000 0.707 185 N CB -0.905 37.577 38.487 -0.008 0.000 0.937 185 N HN 0.422 nan 8.380 nan 0.000 0.545 186 D N -2.101 118.296 120.400 -0.006 0.000 2.556 186 D HA 0.328 4.968 4.640 0.000 0.000 0.237 186 D C 1.241 177.540 176.300 -0.003 0.000 1.296 186 D CA 0.468 54.465 54.000 -0.004 0.000 0.807 186 D CB -0.213 40.584 40.800 -0.005 0.000 1.084 186 D HN 0.418 nan 8.370 nan 0.000 0.510 187 G N 0.358 109.157 108.800 -0.003 0.000 2.175 187 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 187 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 187 G C -0.294 174.607 174.900 0.000 0.000 0.982 187 G CA -0.224 44.876 45.100 -0.001 0.000 0.641 187 G HN 0.469 nan 8.290 nan 0.000 0.527 188 N N 0.436 119.136 118.700 -0.000 0.000 2.372 188 N HA 0.704 5.444 4.740 0.000 0.000 0.291 188 N C -0.039 175.472 175.510 0.001 0.000 1.024 188 N CA -0.421 52.630 53.050 0.002 0.000 0.873 188 N CB 1.734 40.222 38.487 0.002 0.000 1.206 188 N HN 0.618 nan 8.380 nan 0.000 0.486 189 I N -2.289 118.285 120.570 0.007 0.000 2.934 189 I HA 0.616 4.786 4.170 0.000 0.000 0.306 189 I C -1.203 174.930 176.117 0.026 0.000 1.110 189 I CA -1.032 60.273 61.300 0.008 0.000 1.019 189 I CB 2.213 40.216 38.000 0.006 0.000 1.227 189 I HN 0.191 nan 8.210 nan 0.000 0.434 190 D N 4.784 125.206 120.400 0.036 0.000 2.175 190 D HA 0.559 5.199 4.640 0.000 0.000 0.248 190 D C -0.528 175.827 176.300 0.092 0.000 1.047 190 D CA 0.052 54.107 54.000 0.092 0.000 0.883 190 D CB 2.777 43.650 40.800 0.122 0.000 1.180 190 D HN 0.441 nan 8.370 nan 0.000 0.438 191 I N 2.085 122.712 120.570 0.095 0.000 2.410 191 I HA 0.183 4.353 4.170 0.000 0.000 0.286 191 I C -0.790 175.352 176.117 0.042 0.000 1.009 191 I CA -0.935 60.398 61.300 0.054 0.000 1.111 191 I CB 1.781 39.796 38.000 0.026 0.000 1.262 191 I HN 0.018 nan 8.210 nan 0.000 0.443 192 L N 9.897 131.144 121.223 0.040 0.000 2.294 192 L HA 0.650 4.990 4.340 0.000 0.000 0.283 192 L C -2.580 174.279 176.870 -0.018 0.000 1.015 192 L CA -1.850 52.987 54.840 -0.004 0.000 0.831 192 L CB 1.048 43.138 42.059 0.053 0.000 1.217 192 L HN 0.219 nan 8.230 nan 0.000 0.420 193 P HA 0.154 nan 4.420 nan 0.000 0.271 193 P C 0.418 177.702 177.300 -0.026 0.000 1.218 193 P CA -0.047 63.034 63.100 -0.032 0.000 0.780 193 P CB 0.704 32.378 31.700 -0.043 0.000 0.901 194 L N 0.625 121.836 121.223 -0.020 0.000 2.591 194 L HA 0.043 4.383 4.340 0.000 0.000 0.228 194 L C 0.360 177.221 176.870 -0.015 0.000 1.133 194 L CA -0.029 54.803 54.840 -0.014 0.000 0.880 194 L CB -0.861 41.190 42.059 -0.014 0.000 1.033 194 L HN 0.463 nan 8.230 nan 0.000 0.450 195 D N -0.020 120.367 120.400 -0.022 0.000 3.450 195 D HA -0.274 4.366 4.640 0.000 0.000 0.202 195 D C 0.851 177.139 176.300 -0.020 0.000 1.070 195 D CA 0.471 54.456 54.000 -0.025 0.000 0.743 195 D CB 0.103 40.880 40.800 -0.038 0.000 1.157 195 D HN 0.028 nan 8.370 nan 0.000 0.557 196 N N 2.804 121.496 118.700 -0.014 0.000 2.322 196 N HA -0.254 4.486 4.740 0.000 0.000 0.189 196 N C 1.024 176.525 175.510 -0.014 0.000 1.012 196 N CA 1.392 54.437 53.050 -0.008 0.000 0.880 196 N CB -0.100 38.382 38.487 -0.008 0.000 0.967 196 N HN 0.406 nan 8.380 nan 0.000 0.439 197 N N -0.178 118.504 118.700 -0.030 0.000 2.058 197 N HA -0.042 4.698 4.740 0.000 0.000 0.191 197 N C -0.017 175.455 175.510 -0.064 0.000 1.037 197 N CA 0.618 53.640 53.050 -0.047 0.000 0.848 197 N CB -0.223 38.228 38.487 -0.060 0.000 1.021 197 N HN 0.281 nan 8.380 nan 0.000 0.422 198 L N 1.140 122.318 121.223 -0.076 0.000 2.397 198 L HA 0.127 4.467 4.340 0.000 0.000 0.271 198 L C 0.837 177.715 176.870 0.014 0.000 1.148 198 L CA -0.526 54.257 54.840 -0.094 0.000 0.825 198 L CB 0.855 42.850 42.059 -0.107 0.000 1.117 198 L HN 0.172 nan 8.230 nan 0.000 0.456 199 S N 0.414 116.158 115.700 0.073 0.000 2.593 199 S HA 0.035 4.505 4.470 0.000 0.000 0.269 199 S C 0.596 175.306 174.600 0.184 0.000 1.334 199 S CA -0.704 57.579 58.200 0.138 0.000 1.015 199 S CB 1.100 64.411 63.200 0.185 0.000 0.912 199 S HN 0.592 nan 8.310 nan 0.000 0.541 200 D N 0.617 121.112 120.400 0.158 0.000 2.123 200 D HA -0.089 4.551 4.640 0.000 0.000 0.196 200 D C 1.339 177.751 176.300 0.187 0.000 0.992 200 D CA 1.234 55.321 54.000 0.145 0.000 0.833 200 D CB -0.472 40.398 40.800 0.118 0.000 0.954 200 D HN 0.644 nan 8.370 nan 0.000 0.455 201 F N 0.206 120.223 119.950 0.111 0.000 2.095 201 F HA -0.291 4.237 4.527 0.000 0.000 0.298 201 F C 2.301 178.185 175.800 0.140 0.000 1.104 201 F CA 1.351 59.419 58.000 0.114 0.000 1.232 201 F CB -0.499 38.559 39.000 0.096 0.000 0.987 201 F HN -0.030 nan 8.300 nan 0.000 0.475 202 Y N 1.219 121.656 120.300 0.228 0.000 2.181 202 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 202 Y C 2.361 178.289 175.900 0.046 0.000 1.146 202 Y CA 2.160 60.340 58.100 0.133 0.000 1.164 202 Y CB -0.461 38.083 38.460 0.141 0.000 0.982 202 Y HN 0.020 nan 8.280 nan 0.000 0.515 203 K N -0.910 119.639 120.400 0.247 0.000 2.026 203 K HA -0.154 4.166 4.320 0.000 0.000 0.208 203 K C 2.010 178.649 176.600 0.064 0.000 1.048 203 K CA 2.008 58.392 56.287 0.162 0.000 0.929 203 K CB -0.452 32.120 32.500 0.120 0.000 0.713 203 K HN 0.258 nan 8.250 nan 0.000 0.439 204 T N 1.402 115.958 114.554 0.003 0.000 2.684 204 T HA -0.196 4.154 4.350 0.000 0.000 0.267 204 T C 1.822 176.526 174.700 0.007 0.000 1.036 204 T CA 1.536 63.641 62.100 0.008 0.000 1.148 204 T CB -0.121 68.755 68.868 0.013 0.000 0.863 204 T HN 0.286 nan 8.240 nan 0.000 0.436 205 K N -0.109 120.164 120.400 -0.212 0.000 2.032 205 K HA -0.185 4.135 4.320 0.000 0.000 0.209 205 K C 2.210 178.742 176.600 -0.113 0.000 1.048 205 K CA 1.472 57.618 56.287 -0.235 0.000 0.927 205 K CB -0.385 31.844 32.500 -0.452 0.000 0.712 205 K HN 0.446 nan 8.250 nan 0.000 0.441 206 Y N 1.314 121.445 120.300 -0.283 0.000 2.128 206 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 206 Y C 1.879 177.703 175.900 -0.127 0.000 1.154 206 Y CA 1.970 59.940 58.100 -0.216 0.000 1.149 206 Y CB -0.094 38.245 38.460 -0.202 0.000 0.976 206 Y HN 0.036 nan 8.280 nan 0.000 0.505 207 I N -1.169 119.334 120.570 -0.112 0.000 2.163 207 I HA -0.366 3.804 4.170 0.000 0.000 0.243 207 I C 2.009 177.907 176.117 -0.365 0.000 1.085 207 I CA 1.853 62.984 61.300 -0.282 0.000 1.347 207 I CB -0.639 37.184 38.000 -0.294 0.000 1.044 207 I HN 0.332 nan 8.210 nan 0.000 0.408 208 W N 1.369 122.578 121.300 -0.152 0.000 2.363 208 W HA -0.142 4.518 4.660 0.001 0.000 0.296 208 W C 2.552 178.976 176.519 -0.158 0.000 1.212 208 W CA 0.862 58.127 57.345 -0.133 0.000 1.260 208 W CB -0.310 29.081 29.460 -0.114 0.000 1.131 208 W HN 0.106 nan 8.180 nan 0.000 0.530 209 E N 0.109 120.296 120.200 -0.022 0.000 2.085 209 E HA -0.225 4.125 4.350 0.000 0.000 0.194 209 E C 2.234 178.727 176.600 -0.179 0.000 0.994 209 E CA 1.083 57.417 56.400 -0.110 0.000 0.801 209 E CB -0.168 29.425 29.700 -0.179 0.000 0.743 209 E HN 0.093 nan 8.360 nan 0.000 0.453 210 R N 0.623 120.929 120.500 -0.323 0.000 2.075 210 R HA -0.060 4.280 4.340 0.000 0.000 0.232 210 R C 2.403 178.600 176.300 -0.172 0.000 1.126 210 R CA 0.868 56.790 56.100 -0.297 0.000 0.963 210 R CB -0.981 29.078 30.300 -0.403 0.000 0.858 210 R HN 0.266 nan 8.270 nan 0.000 0.435 211 L N -0.192 120.934 121.223 -0.162 0.000 2.191 211 L HA -0.031 4.309 4.340 0.000 0.000 0.212 211 L C 2.031 178.896 176.870 -0.008 0.000 1.103 211 L CA 1.343 56.126 54.840 -0.095 0.000 0.769 211 L CB -0.587 41.382 42.059 -0.150 0.000 0.908 211 L HN 0.273 nan 8.230 nan 0.000 0.438 212 G N -0.617 108.190 108.800 0.011 0.000 2.985 212 G HA2 -0.006 3.954 3.960 0.000 0.000 0.209 212 G HA3 -0.006 3.954 3.960 0.000 0.000 0.209 212 G C 0.881 175.779 174.900 -0.004 0.000 1.165 212 G CA -0.206 44.912 45.100 0.030 0.000 0.776 212 G HN 0.127 nan 8.290 nan 0.000 0.541 213 K N 0.000 120.383 120.400 -0.029 0.000 0.000 213 K HA 0.000 4.320 4.320 0.000 0.000 0.000 213 K CA 0.000 56.269 56.287 -0.030 0.000 0.000 213 K CB 0.000 32.471 32.500 -0.047 0.000 0.000 213 K HN 0.000 nan 8.250 nan 0.000 0.000