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_Z DATA FIRST_RESID 175 DATA SEQUENCE LEIKRYKNRV AARKSRAKFK QLLQHYREVA AAKSSENDRL RLLLKQMCPS DATA SEQUENCE LDVDSIIPRT PD 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 175 L HA 0.000 nan 4.340 nan 0.000 0.249 175 L C 0.000 176.873 176.870 0.006 0.000 1.165 175 L CA 0.000 54.843 54.840 0.005 0.000 0.813 175 L CB 0.000 nan 42.059 nan 0.000 0.961 176 E N 0.065 120.270 120.200 0.008 0.000 7.504 176 E HA 0.525 4.875 4.350 0.000 0.000 0.283 176 E C -1.385 175.225 176.600 0.017 0.000 0.793 176 E CA 0.398 56.804 56.400 0.010 0.000 1.540 176 E CB -1.802 nan 29.700 nan 0.000 0.908 176 E HN 2.490 nan 8.360 nan 0.000 0.262 177 I N 1.755 122.340 120.570 0.025 0.000 3.006 177 I HA 0.506 4.676 4.170 0.000 0.000 0.306 177 I C 0.870 177.017 176.117 0.049 0.000 1.250 177 I CA -0.676 60.643 61.300 0.032 0.000 0.996 177 I CB 2.001 40.019 38.000 0.029 0.000 1.261 177 I HN 0.842 nan 8.210 nan 0.000 0.442 178 K N 3.662 124.090 120.400 0.047 0.000 2.968 178 K HA 0.139 4.459 4.320 0.000 0.000 0.249 178 K C 0.900 177.537 176.600 0.062 0.000 1.062 178 K CA 0.209 56.532 56.287 0.060 0.000 1.215 178 K CB -0.214 32.311 32.500 0.041 0.000 1.097 178 K HN 0.530 nan 8.250 nan 0.000 0.462 179 R N -0.224 120.319 120.500 0.072 0.000 2.092 179 R HA -0.128 4.213 4.340 0.000 0.000 0.231 179 R C 1.679 178.028 176.300 0.083 0.000 1.119 179 R CA 1.052 57.190 56.100 0.063 0.000 0.970 179 R CB -0.303 30.034 30.300 0.062 0.000 0.864 179 R HN 0.368 nan 8.270 nan 0.000 0.440 180 Y N 1.589 121.891 120.300 0.004 0.000 2.128 180 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 180 Y C 1.761 177.664 175.900 0.004 0.000 1.154 180 Y CA 1.598 59.700 58.100 0.004 0.000 1.149 180 Y CB 0.051 38.513 38.460 0.003 0.000 0.976 180 Y HN -0.155 nan 8.280 nan 0.000 0.505 181 K N 0.383 120.722 120.400 -0.101 0.000 2.026 181 K HA -0.228 4.092 4.320 0.000 0.000 0.208 181 K C 2.000 178.502 176.600 -0.163 0.000 1.048 181 K CA 1.528 57.709 56.287 -0.177 0.000 0.929 181 K CB -0.958 31.526 32.500 -0.027 0.000 0.713 181 K HN 0.525 nan 8.250 nan 0.000 0.439 182 N N 1.072 119.720 118.700 -0.086 0.000 2.244 182 N HA -0.150 4.590 4.740 0.000 0.000 0.183 182 N C 1.964 177.426 175.510 -0.080 0.000 1.016 182 N CA 0.497 53.509 53.050 -0.063 0.000 0.866 182 N CB 0.156 38.627 38.487 -0.026 0.000 0.980 182 N HN 0.161 nan 8.380 nan 0.000 0.430 183 R N 0.629 121.067 120.500 -0.103 0.000 2.081 183 R HA -0.079 4.261 4.340 0.000 0.000 0.235 183 R C 2.079 178.301 176.300 -0.130 0.000 1.131 183 R CA 1.156 57.201 56.100 -0.092 0.000 0.960 183 R CB -0.088 30.170 30.300 -0.070 0.000 0.856 183 R HN 0.052 nan 8.270 nan 0.000 0.436 184 V N 0.838 120.611 119.914 -0.236 0.000 2.307 184 V HA -0.190 3.930 4.120 0.000 0.000 0.245 184 V C 2.464 178.486 176.094 -0.120 0.000 1.045 184 V CA 1.861 64.032 62.300 -0.215 0.000 1.024 184 V CB -0.654 30.965 31.823 -0.339 0.000 0.651 184 V HN 0.534 nan 8.190 nan 0.000 0.449 185 A N -0.030 122.727 122.820 -0.106 0.000 1.933 185 A HA -0.126 4.194 4.320 0.000 0.000 0.218 185 A C 2.412 179.981 177.584 -0.025 0.000 1.175 185 A CA 2.105 54.109 52.037 -0.055 0.000 0.628 185 A CB -0.726 18.248 19.000 -0.044 0.000 0.814 185 A HN 0.565 nan 8.150 nan 0.000 0.444 186 A N -0.009 122.794 122.820 -0.028 0.000 1.858 186 A HA -0.173 4.147 4.320 0.000 0.000 0.216 186 A C 2.228 179.816 177.584 0.006 0.000 1.190 186 A CA 1.566 53.601 52.037 -0.004 0.000 0.617 186 A CB -0.513 18.481 19.000 -0.011 0.000 0.827 186 A HN 0.551 nan 8.150 nan 0.000 0.443 187 R N -0.432 120.061 120.500 -0.013 0.000 2.091 187 R HA -0.172 4.168 4.340 0.000 0.000 0.238 187 R C 2.396 178.699 176.300 0.005 0.000 1.136 187 R CA 1.793 57.891 56.100 -0.004 0.000 0.959 187 R CB -0.320 29.968 30.300 -0.020 0.000 0.856 187 R HN 0.635 nan 8.270 nan 0.000 0.437 188 K N 0.302 120.697 120.400 -0.008 0.000 2.026 188 K HA -0.133 4.188 4.320 0.000 0.000 0.208 188 K C 2.294 178.903 176.600 0.015 0.000 1.048 188 K CA 1.713 57.993 56.287 -0.011 0.000 0.929 188 K CB -0.161 32.322 32.500 -0.028 0.000 0.713 188 K HN 0.013 nan 8.250 nan 0.000 0.439 189 S N 0.371 116.103 115.700 0.053 0.000 2.370 189 S HA -0.125 4.345 4.470 0.000 0.000 0.226 189 S C 1.942 176.708 174.600 0.277 0.000 1.033 189 S CA 1.274 59.564 58.200 0.150 0.000 1.011 189 S CB -0.139 63.166 63.200 0.175 0.000 0.852 189 S HN 0.352 nan 8.310 nan 0.000 0.457 190 R N 0.359 120.967 120.500 0.180 0.000 2.115 190 R HA 0.073 4.413 4.340 0.000 0.000 0.230 190 R C 2.529 178.920 176.300 0.152 0.000 1.111 190 R CA 1.118 57.328 56.100 0.182 0.000 0.976 190 R CB -0.387 29.962 30.300 0.081 0.000 0.870 190 R HN 0.481 nan 8.270 nan 0.000 0.445 191 A N 1.447 124.313 122.820 0.077 0.000 1.897 191 A HA -0.163 4.157 4.320 0.000 0.000 0.215 191 A C 2.020 179.601 177.584 -0.004 0.000 1.181 191 A CA 1.219 53.274 52.037 0.030 0.000 0.620 191 A CB -0.322 18.677 19.000 -0.002 0.000 0.821 191 A HN 0.216 nan 8.150 nan 0.000 0.443 192 K N -0.986 119.379 120.400 -0.058 0.000 2.044 192 K HA -0.205 4.115 4.320 0.000 0.000 0.210 192 K C 1.657 178.096 176.600 -0.267 0.000 1.049 192 K CA 2.112 58.268 56.287 -0.219 0.000 0.927 192 K CB -0.397 31.882 32.500 -0.369 0.000 0.713 192 K HN 0.401 nan 8.250 nan 0.000 0.443 193 F N 1.346 121.285 119.950 -0.018 0.000 2.163 193 F HA -0.070 4.457 4.527 0.000 0.000 0.297 193 F C 2.451 178.247 175.800 -0.006 0.000 1.094 193 F CA 0.822 58.819 58.000 -0.005 0.000 1.290 193 F CB -0.177 38.828 39.000 0.009 0.000 1.017 193 F HN -0.094 nan 8.300 nan 0.000 0.483 194 K N 0.653 121.165 120.400 0.188 0.000 2.063 194 K HA -0.192 4.128 4.320 0.000 0.000 0.208 194 K C 1.976 178.602 176.600 0.045 0.000 1.048 194 K CA 1.363 57.711 56.287 0.100 0.000 0.928 194 K CB -0.717 31.825 32.500 0.070 0.000 0.713 194 K HN 0.447 nan 8.250 nan 0.000 0.442 195 Q N 0.354 120.155 119.800 0.001 0.000 2.046 195 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 195 Q C 2.380 178.337 176.000 -0.073 0.000 0.975 195 Q CA 0.958 56.736 55.803 -0.043 0.000 0.836 195 Q CB -0.158 28.529 28.738 -0.084 0.000 0.896 195 Q HN 0.242 nan 8.270 nan 0.000 0.428 196 L N 0.409 121.561 121.223 -0.118 0.000 2.013 196 L HA -0.245 4.095 4.340 0.000 0.000 0.212 196 L C 2.465 179.229 176.870 -0.177 0.000 1.073 196 L CA 0.857 55.561 54.840 -0.226 0.000 0.753 196 L CB -0.451 41.512 42.059 -0.160 0.000 0.890 196 L HN 0.291 nan 8.230 nan 0.000 0.432 197 L N -0.289 120.950 121.223 0.026 0.000 2.012 197 L HA -0.276 4.064 4.340 0.000 0.000 0.210 197 L C 2.525 179.438 176.870 0.073 0.000 1.073 197 L CA 1.863 56.771 54.840 0.112 0.000 0.748 197 L CB -0.703 41.430 42.059 0.124 0.000 0.891 197 L HN 0.291 nan 8.230 nan 0.000 0.431 198 Q N -1.625 118.198 119.800 0.039 0.000 2.084 198 Q HA -0.304 4.036 4.340 0.000 0.000 0.202 198 Q C 2.294 178.311 176.000 0.029 0.000 0.978 198 Q CA 1.817 57.640 55.803 0.034 0.000 0.844 198 Q CB -0.251 28.503 28.738 0.026 0.000 0.898 198 Q HN 0.772 nan 8.270 nan 0.000 0.426 199 H N -0.573 118.427 119.070 -0.116 0.000 2.290 199 H HA -0.197 4.359 4.556 0.000 0.000 0.298 199 H C 1.498 176.781 175.328 -0.075 0.000 1.087 199 H CA 2.473 58.428 56.048 -0.154 0.000 1.291 199 H CB -0.599 28.981 29.762 -0.303 0.000 1.369 199 H HN 0.403 nan 8.280 nan 0.000 0.492 200 Y N -0.036 120.211 120.300 -0.088 0.000 2.207 200 Y HA -0.209 4.341 4.550 0.000 0.000 0.287 200 Y C 3.067 178.899 175.900 -0.113 0.000 1.156 200 Y CA 1.007 59.022 58.100 -0.141 0.000 1.182 200 Y CB -0.125 38.326 38.460 -0.016 0.000 0.979 200 Y HN 0.151 nan 8.280 nan 0.000 0.521 201 R N 0.584 121.140 120.500 0.093 0.000 2.081 201 R HA -0.195 4.146 4.340 0.000 0.000 0.235 201 R C 1.979 178.280 176.300 0.002 0.000 1.131 201 R CA 1.904 58.032 56.100 0.047 0.000 0.960 201 R CB -0.118 30.209 30.300 0.045 0.000 0.856 201 R HN 0.449 nan 8.270 nan 0.000 0.436 202 E N -0.635 119.547 120.200 -0.030 0.000 2.072 202 E HA -0.154 4.196 4.350 0.000 0.000 0.191 202 E C 1.982 178.543 176.600 -0.065 0.000 0.985 202 E CA 1.385 57.760 56.400 -0.041 0.000 0.801 202 E CB 0.067 29.745 29.700 -0.036 0.000 0.750 202 E HN 0.113 nan 8.360 nan 0.000 0.452 203 V N 1.495 121.331 119.914 -0.131 0.000 2.287 203 V HA -0.304 3.816 4.120 0.000 0.000 0.248 203 V C 2.345 178.413 176.094 -0.043 0.000 1.053 203 V CA 1.931 64.166 62.300 -0.108 0.000 1.027 203 V CB -0.776 30.953 31.823 -0.157 0.000 0.646 203 V HN 0.335 nan 8.190 nan 0.000 0.447 204 A N -0.088 122.718 122.820 -0.024 0.000 1.908 204 A HA -0.139 4.181 4.320 0.000 0.000 0.218 204 A C 2.407 179.985 177.584 -0.010 0.000 1.181 204 A CA 2.244 54.274 52.037 -0.011 0.000 0.627 204 A CB -0.771 18.229 19.000 0.000 0.000 0.818 204 A HN 0.586 nan 8.150 nan 0.000 0.445 205 A N -0.309 122.505 122.820 -0.009 0.000 1.898 205 A HA 0.233 4.553 4.320 0.000 0.000 0.216 205 A C 2.507 180.086 177.584 -0.008 0.000 1.181 205 A CA 1.912 53.945 52.037 -0.006 0.000 0.620 205 A CB -0.995 18.003 19.000 -0.004 0.000 0.819 205 A HN 1.015 nan 8.150 nan 0.000 0.442 206 A N 0.001 122.814 122.820 -0.012 0.000 1.858 206 A HA -0.158 4.162 4.320 0.000 0.000 0.216 206 A C 2.085 179.664 177.584 -0.008 0.000 1.190 206 A CA 1.878 53.909 52.037 -0.010 0.000 0.617 206 A CB -0.385 18.607 19.000 -0.013 0.000 0.827 206 A HN 0.334 nan 8.150 nan 0.000 0.443 207 K N 0.389 120.784 120.400 -0.010 0.000 2.057 207 K HA -0.059 4.261 4.320 0.000 0.000 0.207 207 K C 2.299 178.896 176.600 -0.006 0.000 1.049 207 K CA 1.493 57.776 56.287 -0.007 0.000 0.931 207 K CB -0.904 31.590 32.500 -0.009 0.000 0.714 207 K HN 0.447 nan 8.250 nan 0.000 0.440 208 S N 1.388 117.085 115.700 -0.006 0.000 2.359 208 S HA -0.145 4.325 4.470 0.000 0.000 0.224 208 S C 2.176 176.774 174.600 -0.003 0.000 1.035 208 S CA 1.861 60.058 58.200 -0.005 0.000 1.018 208 S CB -0.311 62.886 63.200 -0.004 0.000 0.876 208 S HN 0.548 nan 8.310 nan 0.000 0.448 209 S N 1.381 117.079 115.700 -0.003 0.000 2.383 209 S HA -0.113 4.357 4.470 0.000 0.000 0.227 209 S C 1.784 176.383 174.600 -0.001 0.000 1.026 209 S CA 1.242 59.441 58.200 -0.002 0.000 0.981 209 S CB -0.456 62.743 63.200 -0.001 0.000 0.818 209 S HN 0.608 nan 8.310 nan 0.000 0.472 210 E N 1.582 121.781 120.200 -0.002 0.000 2.072 210 E HA -0.167 4.183 4.350 0.000 0.000 0.191 210 E C 1.707 178.307 176.600 -0.001 0.000 0.985 210 E CA 1.221 57.621 56.400 -0.001 0.000 0.801 210 E CB -0.188 29.511 29.700 -0.001 0.000 0.750 210 E HN 0.491 nan 8.360 nan 0.000 0.452 211 N N 1.046 119.745 118.700 -0.002 0.000 2.223 211 N HA -0.130 4.610 4.740 0.000 0.000 0.185 211 N C 1.103 176.612 175.510 -0.002 0.000 1.016 211 N CA 1.327 54.375 53.050 -0.002 0.000 0.863 211 N CB -0.186 38.299 38.487 -0.003 0.000 0.983 211 N HN 0.219 nan 8.380 nan 0.000 0.429 212 D N 0.080 120.479 120.400 -0.002 0.000 2.183 212 D HA -0.028 4.612 4.640 0.000 0.000 0.203 212 D C 1.853 178.152 176.300 -0.001 0.000 0.969 212 D CA 0.669 54.668 54.000 -0.001 0.000 0.842 212 D CB -0.035 40.764 40.800 -0.001 0.000 0.957 212 D HN 0.276 nan 8.370 nan 0.000 0.484 213 R N 0.055 120.555 120.500 -0.001 0.000 2.115 213 R HA 0.050 4.390 4.340 0.000 0.000 0.226 213 R C 2.401 178.701 176.300 -0.000 0.000 1.100 213 R CA 0.420 56.520 56.100 -0.000 0.000 0.980 213 R CB -0.246 30.054 30.300 -0.000 0.000 0.875 213 R HN 0.238 nan 8.270 nan 0.000 0.445 214 L N 0.139 121.361 121.223 -0.001 0.000 2.056 214 L HA -0.118 4.222 4.340 0.000 0.000 0.207 214 L C 2.552 179.421 176.870 -0.001 0.000 1.078 214 L CA 1.311 56.151 54.840 -0.001 0.000 0.749 214 L CB -0.296 41.763 42.059 -0.001 0.000 0.901 214 L HN 0.095 nan 8.230 nan 0.000 0.433 215 R N -0.491 120.008 120.500 -0.001 0.000 2.120 215 R HA -0.173 4.167 4.340 0.000 0.000 0.234 215 R C 2.146 178.446 176.300 -0.001 0.000 1.123 215 R CA 1.111 57.210 56.100 -0.001 0.000 0.975 215 R CB -0.330 29.969 30.300 -0.001 0.000 0.866 215 R HN 0.182 nan 8.270 nan 0.000 0.446 216 L N 0.499 121.722 121.223 -0.001 0.000 2.072 216 L HA -0.066 4.274 4.340 0.000 0.000 0.205 216 L C 1.947 178.816 176.870 -0.000 0.000 1.079 216 L CA 1.333 56.172 54.840 -0.000 0.000 0.752 216 L CB -0.456 41.602 42.059 -0.000 0.000 0.906 216 L HN 0.087 nan 8.230 nan 0.000 0.436 217 L N -0.887 120.336 121.223 -0.000 0.000 2.042 217 L HA -0.177 4.163 4.340 0.000 0.000 0.210 217 L C 2.265 179.135 176.870 -0.000 0.000 1.076 217 L CA 1.731 56.571 54.840 -0.000 0.000 0.749 217 L CB -0.809 41.250 42.059 0.000 0.000 0.893 217 L HN 0.359 nan 8.230 nan 0.000 0.432 218 L N -0.655 120.567 121.223 -0.000 0.000 2.141 218 L HA -0.151 4.189 4.340 0.000 0.000 0.209 218 L C 2.463 179.332 176.870 -0.000 0.000 1.094 218 L CA 1.721 56.561 54.840 -0.000 0.000 0.763 218 L CB -0.784 41.275 42.059 -0.001 0.000 0.908 218 L HN 0.251 nan 8.230 nan 0.000 0.437 219 K N 0.153 120.553 120.400 -0.000 0.000 2.025 219 K HA -0.185 4.135 4.320 0.000 0.000 0.207 219 K C 2.045 178.644 176.600 -0.000 0.000 1.049 219 K CA 1.979 58.266 56.287 -0.000 0.000 0.933 219 K CB -0.316 32.183 32.500 -0.001 0.000 0.714 219 K HN 0.675 nan 8.250 nan 0.000 0.438 220 Q N -0.932 118.868 119.800 -0.000 0.000 2.482 220 Q HA -0.023 4.317 4.340 0.000 0.000 0.209 220 Q C 1.144 177.144 176.000 -0.000 0.000 0.961 220 Q CA 0.648 56.451 55.803 -0.000 0.000 0.945 220 Q CB 0.125 28.863 28.738 -0.000 0.000 1.012 220 Q HN 0.213 nan 8.270 nan 0.000 0.515 221 M N -0.335 119.265 119.600 -0.000 0.000 2.653 221 M HA 0.149 4.629 4.480 0.000 0.000 0.259 221 M C 0.221 176.521 176.300 -0.000 0.000 1.244 221 M CA 0.280 55.580 55.300 -0.000 0.000 1.163 221 M CB 0.709 33.309 32.600 -0.000 0.000 1.309 221 M HN 0.154 nan 8.290 nan 0.000 0.509 222 C N 1.051 120.351 119.300 -0.000 0.000 3.495 222 C HA 0.318 4.778 4.460 0.000 0.000 0.201 222 C C -1.315 173.675 174.990 -0.000 0.000 1.408 222 C CA -0.947 58.071 59.018 -0.000 0.000 1.367 222 C CB -0.068 27.672 27.740 -0.000 0.000 1.845 222 C HN 0.231 nan 8.230 nan 0.000 0.500 223 P HA -0.152 nan 4.420 nan 0.000 0.216 223 P C 1.171 178.471 177.300 -0.000 0.000 1.154 223 P CA 1.603 64.703 63.100 -0.000 0.000 0.865 223 P CB 0.066 31.766 31.700 -0.000 0.000 0.789 224 S N -1.010 114.690 115.700 -0.000 0.000 2.849 224 S HA 0.341 4.811 4.470 0.000 0.000 0.244 224 S C -0.073 174.527 174.600 -0.001 0.000 1.297 224 S CA -0.501 57.699 58.200 -0.000 0.000 1.241 224 S CB -1.126 62.074 63.200 -0.000 0.000 0.958 224 S HN -0.057 nan 8.310 nan 0.000 0.489 225 L N 1.206 122.429 121.223 -0.001 0.000 2.439 225 L HA 0.537 4.877 4.340 0.000 0.000 0.270 225 L C -1.187 175.683 176.870 -0.001 0.000 0.972 225 L CA -0.292 54.547 54.840 -0.001 0.000 0.836 225 L CB 1.983 44.041 42.059 -0.001 0.000 1.255 225 L HN 0.194 nan 8.230 nan 0.000 0.404 226 D N 4.234 124.634 120.400 -0.001 0.000 2.517 226 D HA 0.109 4.749 4.640 0.000 0.000 0.220 226 D C 1.028 177.327 176.300 -0.001 0.000 1.158 226 D CA 0.053 54.052 54.000 -0.001 0.000 0.992 226 D CB 1.012 41.812 40.800 -0.001 0.000 1.058 226 D HN 0.498 nan 8.370 nan 0.000 0.516 227 V N 2.933 122.847 119.914 -0.001 0.000 2.407 227 V HA -0.209 3.911 4.120 0.000 0.000 0.248 227 V C 1.844 177.937 176.094 -0.002 0.000 1.055 227 V CA 1.323 63.622 62.300 -0.001 0.000 1.049 227 V CB -0.210 31.612 31.823 -0.001 0.000 0.662 227 V HN 0.478 nan 8.190 nan 0.000 0.455 228 D N 0.200 120.598 120.400 -0.002 0.000 2.218 228 D HA -0.114 4.527 4.640 0.000 0.000 0.204 228 D C 2.199 178.497 176.300 -0.002 0.000 0.976 228 D CA 1.497 55.496 54.000 -0.002 0.000 0.853 228 D CB -0.053 40.746 40.800 -0.002 0.000 0.939 228 D HN 0.430 nan 8.370 nan 0.000 0.481 229 S N -0.209 115.489 115.700 -0.002 0.000 2.558 229 S HA 0.130 4.600 4.470 0.000 0.000 0.217 229 S C 1.966 176.565 174.600 -0.002 0.000 0.975 229 S CA -0.011 58.188 58.200 -0.002 0.000 0.912 229 S CB 0.454 63.653 63.200 -0.002 0.000 0.776 229 S HN 0.276 nan 8.310 nan 0.000 0.526 230 I N -0.018 120.551 120.570 -0.002 0.000 3.300 230 I HA 0.290 4.460 4.170 0.000 0.000 0.279 230 I C 0.011 176.126 176.117 -0.003 0.000 1.172 230 I CA 0.809 62.108 61.300 -0.002 0.000 1.431 230 I CB 0.436 38.434 38.000 -0.002 0.000 1.240 230 I HN 0.084 nan 8.210 nan 0.000 0.453 231 I N 3.369 123.938 120.570 -0.003 0.000 2.649 231 I HA 0.238 4.408 4.170 0.000 0.000 0.275 231 I C -2.500 173.615 176.117 -0.003 0.000 1.153 231 I CA -1.614 59.684 61.300 -0.003 0.000 1.069 231 I CB 1.361 39.359 38.000 -0.003 0.000 1.227 231 I HN -0.139 nan 8.210 nan 0.000 0.505 232 P HA 0.087 nan 4.420 nan 0.000 0.268 232 P C -0.426 176.872 177.300 -0.004 0.000 1.208 232 P CA -0.150 62.948 63.100 -0.004 0.000 0.777 232 P CB 0.683 32.381 31.700 -0.004 0.000 0.875 233 R N 0.597 121.094 120.500 -0.004 0.000 2.522 233 R HA 0.171 4.511 4.340 0.000 0.000 0.284 233 R C 0.372 176.669 176.300 -0.005 0.000 1.032 233 R CA 0.180 56.277 56.100 -0.004 0.000 1.049 233 R CB -0.319 29.979 30.300 -0.004 0.000 0.956 233 R HN 0.440 nan 8.270 nan 0.000 0.422 234 T N 5.845 120.395 114.554 -0.006 0.000 2.799 234 T HA 0.103 4.453 4.350 0.000 0.000 0.296 234 T C -2.003 172.693 174.700 -0.007 0.000 0.947 234 T CA -0.956 61.139 62.100 -0.008 0.000 1.141 234 T CB 0.761 69.623 68.868 -0.010 0.000 0.891 234 T HN 0.313 nan 8.240 nan 0.000 0.533 235 P HA 0.069 nan 4.420 nan 0.000 0.245 235 P C 0.235 177.531 177.300 -0.007 0.000 1.670 235 P CA -0.156 62.940 63.100 -0.006 0.000 1.146 235 P CB -0.311 31.386 31.700 -0.006 0.000 1.954 236 D N 0.000 120.396 120.400 -0.006 0.000 0.000 236 D HA 0.000 4.640 4.640 0.000 0.000 0.000 236 D CA 0.000 53.997 54.000 -0.005 0.000 0.000 236 D CB 0.000 40.798 40.800 -0.003 0.000 0.000 236 D HN 0.000 nan 8.370 nan 0.000 0.000