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 2c9l_1_Y DATA FIRST_RESID 174 DATA SEQUENCE MLEIKRYKNR VAARKSRAKF KQLLQHYREV AAAKSSENDR LRLLLKQMCP DATA SEQUENCE SLDVDSIIPR TPD 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 174 M HA 0.000 nan 4.480 nan 0.000 0.227 174 M C 0.000 176.314 176.300 0.023 0.000 1.140 174 M CA 0.000 55.310 55.300 0.017 0.000 0.988 174 M CB 0.000 32.609 32.600 0.014 0.000 1.302 175 L N 2.342 123.577 121.223 0.020 0.000 2.089 175 L HA -0.150 4.190 4.340 0.000 0.000 0.213 175 L C 2.054 178.943 176.870 0.033 0.000 1.079 175 L CA 2.499 57.353 54.840 0.023 0.000 0.758 175 L CB -0.547 41.522 42.059 0.017 0.000 0.891 175 L HN 0.438 nan 8.230 nan 0.000 0.433 176 E N -0.816 119.403 120.200 0.033 0.000 2.031 176 E HA -0.266 4.084 4.350 0.000 0.000 0.193 176 E C 2.206 178.851 176.600 0.075 0.000 0.994 176 E CA 1.622 58.048 56.400 0.043 0.000 0.800 176 E CB -0.228 29.487 29.700 0.025 0.000 0.752 176 E HN 0.512 nan 8.360 nan 0.000 0.447 177 I N 1.355 121.966 120.570 0.069 0.000 2.353 177 I HA -0.188 3.982 4.170 0.000 0.000 0.248 177 I C 2.278 178.477 176.117 0.136 0.000 1.119 177 I CA 1.385 62.752 61.300 0.112 0.000 1.417 177 I CB -0.205 37.837 38.000 0.070 0.000 1.078 177 I HN -0.009 nan 8.210 nan 0.000 0.421 178 K N 0.295 120.742 120.400 0.078 0.000 2.057 178 K HA -0.242 4.078 4.320 0.000 0.000 0.207 178 K C 2.482 179.109 176.600 0.045 0.000 1.049 178 K CA 1.482 57.800 56.287 0.052 0.000 0.931 178 K CB -0.220 32.299 32.500 0.031 0.000 0.714 178 K HN 0.250 nan 8.250 nan 0.000 0.440 179 R N -0.458 120.076 120.500 0.057 0.000 2.081 179 R HA -0.204 4.136 4.340 0.000 0.000 0.235 179 R C 2.314 178.645 176.300 0.052 0.000 1.131 179 R CA 1.682 57.809 56.100 0.045 0.000 0.960 179 R CB -0.443 29.889 30.300 0.052 0.000 0.856 179 R HN 0.338 nan 8.270 nan 0.000 0.436 180 Y N 1.267 121.567 120.300 0.001 0.000 2.163 180 Y HA -0.143 4.408 4.550 0.000 0.000 0.288 180 Y C 1.688 177.589 175.900 0.002 0.000 1.136 180 Y CA 1.785 59.885 58.100 0.001 0.000 1.147 180 Y CB -0.034 38.426 38.460 0.001 0.000 0.987 180 Y HN -0.047 nan 8.280 nan 0.000 0.509 181 K N 0.193 120.497 120.400 -0.160 0.000 2.097 181 K HA -0.194 4.126 4.320 0.000 0.000 0.206 181 K C 2.144 178.623 176.600 -0.201 0.000 1.049 181 K CA 1.337 57.490 56.287 -0.224 0.000 0.933 181 K CB -0.314 32.176 32.500 -0.017 0.000 0.717 181 K HN 0.437 nan 8.250 nan 0.000 0.442 182 N N 1.043 119.669 118.700 -0.122 0.000 2.270 182 N HA -0.157 4.583 4.740 0.000 0.000 0.181 182 N C 1.881 177.320 175.510 -0.118 0.000 1.016 182 N CA 0.625 53.621 53.050 -0.091 0.000 0.870 182 N CB 0.153 38.611 38.487 -0.047 0.000 0.979 182 N HN 0.138 nan 8.380 nan 0.000 0.431 183 R N 0.627 121.031 120.500 -0.159 0.000 2.120 183 R HA -0.051 4.289 4.340 0.000 0.000 0.234 183 R C 1.995 178.183 176.300 -0.188 0.000 1.123 183 R CA 0.888 56.900 56.100 -0.148 0.000 0.975 183 R CB 0.039 30.259 30.300 -0.134 0.000 0.866 183 R HN 0.064 nan 8.270 nan 0.000 0.446 184 V N 0.669 120.399 119.914 -0.307 0.000 2.379 184 V HA -0.157 3.963 4.120 0.000 0.000 0.245 184 V C 2.422 178.434 176.094 -0.136 0.000 1.044 184 V CA 1.808 63.956 62.300 -0.253 0.000 1.036 184 V CB -0.507 31.107 31.823 -0.348 0.000 0.664 184 V HN 0.489 nan 8.190 nan 0.000 0.453 185 A N -0.044 122.703 122.820 -0.121 0.000 1.930 185 A HA -0.063 4.257 4.320 0.000 0.000 0.217 185 A C 2.390 179.945 177.584 -0.049 0.000 1.175 185 A CA 1.919 53.915 52.037 -0.069 0.000 0.627 185 A CB -0.640 18.325 19.000 -0.057 0.000 0.815 185 A HN 0.546 nan 8.150 nan 0.000 0.443 186 A N -0.083 122.704 122.820 -0.056 0.000 1.898 186 A HA -0.130 4.190 4.320 0.000 0.000 0.216 186 A C 2.221 179.788 177.584 -0.029 0.000 1.181 186 A CA 1.453 53.467 52.037 -0.038 0.000 0.620 186 A CB -0.441 18.534 19.000 -0.041 0.000 0.819 186 A HN 0.535 nan 8.150 nan 0.000 0.442 187 R N -0.383 120.094 120.500 -0.038 0.000 2.091 187 R HA -0.154 4.186 4.340 0.000 0.000 0.238 187 R C 2.384 178.678 176.300 -0.010 0.000 1.136 187 R CA 1.789 57.875 56.100 -0.023 0.000 0.959 187 R CB -0.289 29.992 30.300 -0.032 0.000 0.856 187 R HN 0.609 nan 8.270 nan 0.000 0.437 188 K N 0.150 120.539 120.400 -0.018 0.000 2.097 188 K HA -0.120 4.200 4.320 0.000 0.000 0.206 188 K C 2.237 178.844 176.600 0.012 0.000 1.049 188 K CA 1.634 57.917 56.287 -0.006 0.000 0.933 188 K CB -0.094 32.396 32.500 -0.016 0.000 0.717 188 K HN 0.020 nan 8.250 nan 0.000 0.442 189 S N 0.342 116.049 115.700 0.012 0.000 2.355 189 S HA -0.080 4.390 4.470 0.000 0.000 0.222 189 S C 1.964 176.605 174.600 0.068 0.000 1.031 189 S CA 0.990 59.211 58.200 0.035 0.000 0.993 189 S CB -0.104 63.107 63.200 0.018 0.000 0.859 189 S HN 0.343 nan 8.310 nan 0.000 0.453 190 R N 0.393 120.921 120.500 0.046 0.000 2.081 190 R HA -0.001 4.339 4.340 0.000 0.000 0.235 190 R C 2.552 178.918 176.300 0.110 0.000 1.131 190 R CA 1.317 57.457 56.100 0.066 0.000 0.960 190 R CB -0.479 29.834 30.300 0.022 0.000 0.856 190 R HN 0.487 nan 8.270 nan 0.000 0.436 191 A N 1.149 124.011 122.820 0.069 0.000 1.929 191 A HA -0.166 4.154 4.320 0.000 0.000 0.216 191 A C 2.006 179.629 177.584 0.066 0.000 1.176 191 A CA 1.217 53.290 52.037 0.061 0.000 0.628 191 A CB -0.311 18.707 19.000 0.030 0.000 0.816 191 A HN 0.213 nan 8.150 nan 0.000 0.444 192 K N -1.391 119.048 120.400 0.065 0.000 2.097 192 K HA -0.170 4.150 4.320 0.000 0.000 0.206 192 K C 1.758 178.403 176.600 0.075 0.000 1.049 192 K CA 1.672 57.989 56.287 0.049 0.000 0.933 192 K CB -0.307 32.221 32.500 0.047 0.000 0.717 192 K HN 0.434 nan 8.250 nan 0.000 0.442 193 F N 1.709 121.665 119.950 0.011 0.000 2.163 193 F HA -0.104 4.424 4.527 0.000 0.000 0.297 193 F C 1.939 177.758 175.800 0.033 0.000 1.094 193 F CA 1.198 59.214 58.000 0.027 0.000 1.290 193 F CB 0.104 39.118 39.000 0.023 0.000 1.017 193 F HN -0.112 nan 8.300 nan 0.000 0.483 194 K N 0.669 121.199 120.400 0.217 0.000 2.057 194 K HA -0.204 4.116 4.320 0.000 0.000 0.207 194 K C 1.961 178.548 176.600 -0.021 0.000 1.049 194 K CA 1.845 58.205 56.287 0.120 0.000 0.931 194 K CB -0.740 31.842 32.500 0.136 0.000 0.714 194 K HN 0.520 nan 8.250 nan 0.000 0.440 195 Q N 0.519 120.303 119.800 -0.026 0.000 2.172 195 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 195 Q C 1.946 177.893 176.000 -0.090 0.000 0.964 195 Q CA 1.000 56.775 55.803 -0.047 0.000 0.855 195 Q CB -0.568 28.143 28.738 -0.044 0.000 0.918 195 Q HN 0.048 nan 8.270 nan 0.000 0.444 196 L N -0.004 121.131 121.223 -0.147 0.000 2.046 196 L HA -0.030 4.310 4.340 0.000 0.000 0.208 196 L C 2.061 178.864 176.870 -0.112 0.000 1.077 196 L CA 1.462 56.206 54.840 -0.159 0.000 0.747 196 L CB -0.778 41.181 42.059 -0.166 0.000 0.896 196 L HN 0.456 nan 8.230 nan 0.000 0.432 197 L N -1.065 120.009 121.223 -0.249 0.000 2.093 197 L HA -0.186 4.154 4.340 0.000 0.000 0.208 197 L C 2.469 179.316 176.870 -0.039 0.000 1.085 197 L CA 1.655 56.398 54.840 -0.162 0.000 0.755 197 L CB -0.767 41.150 42.059 -0.236 0.000 0.904 197 L HN 0.376 nan 8.230 nan 0.000 0.435 198 Q N -0.917 118.858 119.800 -0.041 0.000 2.119 198 Q HA -0.281 4.059 4.340 0.000 0.000 0.201 198 Q C 2.236 178.222 176.000 -0.024 0.000 0.972 198 Q CA 2.078 57.870 55.803 -0.018 0.000 0.847 198 Q CB -0.242 28.490 28.738 -0.011 0.000 0.903 198 Q HN 0.771 nan 8.270 nan 0.000 0.433 199 H N -0.773 118.204 119.070 -0.155 0.000 2.321 199 H HA -0.149 4.407 4.556 0.000 0.000 0.300 199 H C 1.336 176.518 175.328 -0.245 0.000 1.087 199 H CA 2.138 58.042 56.048 -0.241 0.000 1.319 199 H CB -0.249 29.281 29.762 -0.386 0.000 1.379 199 H HN 0.217 nan 8.280 nan 0.000 0.501 200 Y N 0.204 120.454 120.300 -0.083 0.000 2.439 200 Y HA 0.000 4.550 4.550 0.000 0.000 0.292 200 Y C 2.788 178.615 175.900 -0.122 0.000 1.130 200 Y CA 0.991 59.014 58.100 -0.128 0.000 1.254 200 Y CB -0.213 38.219 38.460 -0.045 0.000 1.000 200 Y HN 0.188 nan 8.280 nan 0.000 0.554 201 R N 0.468 120.983 120.500 0.026 0.000 2.073 201 R HA -0.134 4.206 4.340 0.000 0.000 0.229 201 R C 1.788 178.066 176.300 -0.038 0.000 1.120 201 R CA 1.573 57.675 56.100 0.003 0.000 0.967 201 R CB 0.024 30.324 30.300 -0.000 0.000 0.862 201 R HN 0.404 nan 8.270 nan 0.000 0.436 202 E N -0.443 119.702 120.200 -0.091 0.000 2.072 202 E HA -0.123 4.227 4.350 0.000 0.000 0.190 202 E C 1.987 178.512 176.600 -0.126 0.000 0.982 202 E CA 1.184 57.520 56.400 -0.107 0.000 0.803 202 E CB 0.102 29.724 29.700 -0.130 0.000 0.755 202 E HN 0.112 nan 8.360 nan 0.000 0.453 203 V N 1.593 121.385 119.914 -0.204 0.000 2.343 203 V HA -0.262 3.858 4.120 0.000 0.000 0.247 203 V C 2.351 178.412 176.094 -0.056 0.000 1.051 203 V CA 1.807 64.010 62.300 -0.162 0.000 1.036 203 V CB -0.654 31.030 31.823 -0.232 0.000 0.654 203 V HN 0.307 nan 8.190 nan 0.000 0.451 204 A N -0.034 122.773 122.820 -0.022 0.000 1.908 204 A HA -0.167 4.153 4.320 0.000 0.000 0.218 204 A C 2.410 179.985 177.584 -0.014 0.000 1.181 204 A CA 2.283 54.319 52.037 -0.002 0.000 0.627 204 A CB -0.751 18.255 19.000 0.009 0.000 0.818 204 A HN 0.575 nan 8.150 nan 0.000 0.445 205 A N -0.307 122.500 122.820 -0.023 0.000 1.873 205 A HA 0.231 4.551 4.320 0.000 0.000 0.215 205 A C 2.534 180.104 177.584 -0.023 0.000 1.186 205 A CA 1.972 53.997 52.037 -0.021 0.000 0.616 205 A CB -1.089 17.897 19.000 -0.023 0.000 0.823 205 A HN 1.067 nan 8.150 nan 0.000 0.442 206 A N -0.179 122.621 122.820 -0.034 0.000 1.908 206 A HA -0.170 4.150 4.320 0.000 0.000 0.218 206 A C 2.082 179.654 177.584 -0.021 0.000 1.181 206 A CA 1.875 53.894 52.037 -0.031 0.000 0.627 206 A CB -0.374 18.600 19.000 -0.044 0.000 0.818 206 A HN 0.349 nan 8.150 nan 0.000 0.445 207 K N -0.181 120.208 120.400 -0.019 0.000 2.097 207 K HA -0.064 4.256 4.320 0.000 0.000 0.205 207 K C 2.336 178.931 176.600 -0.008 0.000 1.050 207 K CA 1.308 57.589 56.287 -0.010 0.000 0.938 207 K CB -0.646 31.851 32.500 -0.004 0.000 0.718 207 K HN 0.461 nan 8.250 nan 0.000 0.442 208 S N 1.201 116.895 115.700 -0.009 0.000 2.368 208 S HA -0.114 4.356 4.470 0.000 0.000 0.224 208 S C 2.117 176.712 174.600 -0.007 0.000 1.029 208 S CA 1.803 59.998 58.200 -0.007 0.000 0.988 208 S CB -0.113 63.083 63.200 -0.007 0.000 0.838 208 S HN 0.462 nan 8.310 nan 0.000 0.462 209 S N 0.949 116.643 115.700 -0.009 0.000 2.368 209 S HA -0.093 4.377 4.470 0.000 0.000 0.224 209 S C 1.900 176.496 174.600 -0.007 0.000 1.029 209 S CA 1.275 59.470 58.200 -0.008 0.000 0.988 209 S CB -0.771 62.423 63.200 -0.010 0.000 0.838 209 S HN 0.728 nan 8.310 nan 0.000 0.462 210 E N 2.062 122.257 120.200 -0.008 0.000 2.077 210 E HA -0.260 4.090 4.350 0.000 0.000 0.193 210 E C 2.234 178.831 176.600 -0.004 0.000 0.989 210 E CA 1.218 57.614 56.400 -0.006 0.000 0.800 210 E CB -0.375 29.322 29.700 -0.006 0.000 0.746 210 E HN 0.620 nan 8.360 nan 0.000 0.452 211 N N 0.800 119.497 118.700 -0.004 0.000 2.104 211 N HA -0.192 4.548 4.740 0.000 0.000 0.190 211 N C 1.178 176.686 175.510 -0.003 0.000 1.024 211 N CA 1.778 54.826 53.050 -0.003 0.000 0.853 211 N CB -0.207 38.278 38.487 -0.003 0.000 1.008 211 N HN 0.194 nan 8.380 nan 0.000 0.424 212 D N 0.331 120.729 120.400 -0.004 0.000 2.178 212 D HA -0.059 4.581 4.640 0.000 0.000 0.202 212 D C 2.081 178.379 176.300 -0.003 0.000 0.974 212 D CA 0.636 54.634 54.000 -0.003 0.000 0.841 212 D CB -0.125 40.673 40.800 -0.004 0.000 0.953 212 D HN 0.369 nan 8.370 nan 0.000 0.478 213 R N 0.018 120.516 120.500 -0.003 0.000 2.073 213 R HA 0.043 4.383 4.340 0.000 0.000 0.229 213 R C 2.470 178.769 176.300 -0.002 0.000 1.120 213 R CA 0.498 56.596 56.100 -0.003 0.000 0.967 213 R CB -0.333 29.965 30.300 -0.003 0.000 0.862 213 R HN 0.201 nan 8.270 nan 0.000 0.436 214 L N 0.247 121.469 121.223 -0.002 0.000 2.093 214 L HA -0.130 4.210 4.340 0.000 0.000 0.208 214 L C 2.529 179.398 176.870 -0.002 0.000 1.085 214 L CA 1.331 56.170 54.840 -0.002 0.000 0.755 214 L CB -0.258 41.800 42.059 -0.001 0.000 0.904 214 L HN 0.098 nan 8.230 nan 0.000 0.435 215 R N -0.672 119.827 120.500 -0.002 0.000 2.115 215 R HA -0.141 4.199 4.340 0.000 0.000 0.230 215 R C 2.134 178.433 176.300 -0.002 0.000 1.111 215 R CA 0.999 57.098 56.100 -0.002 0.000 0.976 215 R CB -0.286 30.013 30.300 -0.002 0.000 0.870 215 R HN 0.185 nan 8.270 nan 0.000 0.445 216 L N 0.514 121.736 121.223 -0.002 0.000 2.131 216 L HA -0.050 4.290 4.340 0.000 0.000 0.206 216 L C 1.936 178.805 176.870 -0.001 0.000 1.087 216 L CA 1.249 56.089 54.840 -0.002 0.000 0.767 216 L CB -0.370 41.688 42.059 -0.002 0.000 0.917 216 L HN 0.091 nan 8.230 nan 0.000 0.441 217 L N -0.924 120.298 121.223 -0.001 0.000 2.046 217 L HA -0.145 4.195 4.340 0.000 0.000 0.208 217 L C 2.243 179.112 176.870 -0.001 0.000 1.077 217 L CA 1.718 56.557 54.840 -0.001 0.000 0.747 217 L CB -0.874 41.184 42.059 -0.001 0.000 0.896 217 L HN 0.334 nan 8.230 nan 0.000 0.432 218 L N -0.419 120.803 121.223 -0.001 0.000 2.131 218 L HA -0.168 4.172 4.340 0.000 0.000 0.210 218 L C 2.441 179.311 176.870 -0.001 0.000 1.092 218 L CA 1.797 56.636 54.840 -0.001 0.000 0.759 218 L CB -0.804 41.254 42.059 -0.001 0.000 0.903 218 L HN 0.272 nan 8.230 nan 0.000 0.435 219 K N -0.630 119.770 120.400 -0.001 0.000 2.103 219 K HA -0.105 4.215 4.320 0.000 0.000 0.204 219 K C 2.090 178.690 176.600 -0.001 0.000 1.052 219 K CA 1.431 57.717 56.287 -0.001 0.000 0.945 219 K CB -0.133 32.367 32.500 -0.001 0.000 0.722 219 K HN 0.498 nan 8.250 nan 0.000 0.443 220 Q N -0.737 119.062 119.800 -0.001 0.000 2.050 220 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 220 Q C 1.859 177.858 176.000 -0.001 0.000 0.980 220 Q CA 1.458 57.261 55.803 -0.001 0.000 0.840 220 Q CB -0.119 28.618 28.738 -0.001 0.000 0.898 220 Q HN 0.284 nan 8.270 nan 0.000 0.424 221 M N -0.552 119.047 119.600 -0.001 0.000 2.200 221 M HA -0.049 4.431 4.480 0.000 0.000 0.265 221 M C 1.035 177.335 176.300 -0.001 0.000 1.066 221 M CA 0.701 56.001 55.300 -0.001 0.000 1.127 221 M CB -0.314 32.285 32.600 -0.001 0.000 1.379 221 M HN 0.121 nan 8.290 nan 0.000 0.420 222 C N 1.021 120.320 119.300 -0.001 0.000 3.075 222 C HA 0.318 4.778 4.460 0.000 0.000 0.262 222 C C -1.220 173.770 174.990 -0.001 0.000 1.371 222 C CA -1.032 57.986 59.018 -0.001 0.000 1.594 222 C CB -0.356 27.384 27.740 -0.001 0.000 1.849 222 C HN 0.255 nan 8.230 nan 0.000 0.475 223 P HA -0.143 nan 4.420 nan 0.000 0.220 223 P C 1.424 178.723 177.300 -0.001 0.000 1.144 223 P CA 1.535 64.635 63.100 -0.001 0.000 0.800 223 P CB 0.072 31.771 31.700 -0.001 0.000 0.772 224 S N -2.503 113.197 115.700 -0.001 0.000 2.605 224 S HA 0.160 4.630 4.470 0.000 0.000 0.217 224 S C 0.404 175.003 174.600 -0.001 0.000 0.958 224 S CA -0.329 57.871 58.200 -0.001 0.000 0.919 224 S CB -0.637 62.563 63.200 -0.000 0.000 0.780 224 S HN -0.039 nan 8.310 nan 0.000 0.507 225 L N 2.525 123.748 121.223 -0.001 0.000 2.295 225 L HA 0.536 4.876 4.340 0.000 0.000 0.285 225 L C -0.706 176.164 176.870 -0.001 0.000 1.035 225 L CA -0.270 54.570 54.840 -0.001 0.000 0.806 225 L CB 1.437 43.496 42.059 -0.001 0.000 1.214 225 L HN -0.014 nan 8.230 nan 0.000 0.426 226 D N 4.053 124.453 120.400 -0.001 0.000 2.517 226 D HA 0.083 4.723 4.640 0.000 0.000 0.220 226 D C 1.117 177.417 176.300 -0.001 0.000 1.158 226 D CA 0.001 54.001 54.000 -0.001 0.000 0.992 226 D CB 0.743 41.543 40.800 -0.001 0.000 1.058 226 D HN 0.442 nan 8.370 nan 0.000 0.516 227 V N 3.213 123.126 119.914 -0.001 0.000 2.287 227 V HA -0.296 3.824 4.120 0.000 0.000 0.248 227 V C 1.671 177.765 176.094 -0.001 0.000 1.053 227 V CA 1.932 64.231 62.300 -0.001 0.000 1.027 227 V CB -0.472 31.351 31.823 -0.001 0.000 0.646 227 V HN 0.436 nan 8.190 nan 0.000 0.447 228 D N 0.029 120.428 120.400 -0.001 0.000 2.265 228 D HA -0.134 4.506 4.640 0.000 0.000 0.208 228 D C 2.229 178.528 176.300 -0.001 0.000 0.977 228 D CA 1.481 55.480 54.000 -0.001 0.000 0.871 228 D CB -0.147 40.652 40.800 -0.001 0.000 0.925 228 D HN 0.392 nan 8.370 nan 0.000 0.485 229 S N -0.592 115.108 115.700 -0.001 0.000 2.425 229 S HA 0.079 4.549 4.470 0.000 0.000 0.225 229 S C 1.894 176.493 174.600 -0.001 0.000 1.024 229 S CA 0.166 58.366 58.200 -0.001 0.000 0.951 229 S CB 0.189 63.389 63.200 -0.001 0.000 0.796 229 S HN 0.239 nan 8.310 nan 0.000 0.498 230 I N 1.142 121.711 120.570 -0.001 0.000 2.185 230 I HA 0.040 4.210 4.170 0.000 0.000 0.235 230 I C 0.393 176.509 176.117 -0.001 0.000 1.069 230 I CA 1.137 62.437 61.300 -0.001 0.000 1.354 230 I CB -0.049 37.950 38.000 -0.001 0.000 1.093 230 I HN 0.113 nan 8.210 nan 0.000 0.411 231 I N 3.441 124.010 120.570 -0.001 0.000 2.377 231 I HA 0.201 4.371 4.170 0.000 0.000 0.282 231 I C -2.153 173.963 176.117 -0.002 0.000 1.091 231 I CA -1.868 59.431 61.300 -0.001 0.000 1.207 231 I CB 0.275 38.274 38.000 -0.001 0.000 1.429 231 I HN -0.022 nan 8.210 nan 0.000 0.491 232 P HA 0.017 nan 4.420 nan 0.000 0.266 232 P C -0.337 176.962 177.300 -0.002 0.000 1.193 232 P CA 0.065 63.164 63.100 -0.002 0.000 0.770 232 P CB 0.692 32.391 31.700 -0.002 0.000 0.836 233 R N 0.788 121.287 120.500 -0.002 0.000 2.641 233 R HA 0.388 4.728 4.340 0.000 0.000 0.269 233 R C 0.505 176.803 176.300 -0.003 0.000 1.074 233 R CA 0.001 56.100 56.100 -0.003 0.000 1.133 233 R CB 0.300 30.599 30.300 -0.002 0.000 1.029 233 R HN 0.451 nan 8.270 nan 0.000 0.488 234 T N 3.224 117.776 114.554 -0.003 0.000 2.888 234 T HA 0.367 4.717 4.350 0.000 0.000 0.284 234 T C -1.923 172.774 174.700 -0.004 0.000 1.017 234 T CA -1.287 60.810 62.100 -0.004 0.000 1.022 234 T CB 1.573 70.438 68.868 -0.005 0.000 1.013 234 T HN 0.501 nan 8.240 nan 0.000 0.465 235 P HA 0.479 nan 4.420 nan 0.000 0.282 235 P C -1.003 176.294 177.300 -0.004 0.000 1.286 235 P CA -0.263 62.835 63.100 -0.004 0.000 0.777 235 P CB 0.656 32.354 31.700 -0.003 0.000 1.184 236 D N 0.000 120.398 120.400 -0.003 0.000 6.856 236 D HA 0.000 4.640 4.640 0.000 0.000 0.175 236 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 236 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 236 D HN 0.000 nan 8.370 nan 0.000 0.683