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 1f9r_1_C DATA FIRST_RESID 206 DATA SEQUENCE GDLQcLcVKT TSQVRPRHIT SLEVIKAGPH cAVPQLIATL KNGRKIcLDL DATA SEQUENCE QAPLYKKIIK KLLES 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 206 G HA2 0.000 nan 3.960 nan 0.000 0.244 206 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 206 G C 0.000 174.891 174.900 -0.014 0.000 0.946 206 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 207 D N 0.887 121.278 120.400 -0.015 0.000 2.559 207 D HA 0.238 4.878 4.640 -0.000 0.000 0.234 207 D C 0.675 176.972 176.300 -0.004 0.000 1.226 207 D CA -0.263 53.724 54.000 -0.022 0.000 0.830 207 D CB -0.044 40.739 40.800 -0.029 0.000 1.028 207 D HN 0.322 nan 8.370 nan 0.000 0.492 208 L N 0.693 121.918 121.223 0.004 0.000 3.100 208 L HA 0.245 4.585 4.340 -0.000 0.000 0.259 208 L C 0.006 176.888 176.870 0.020 0.000 1.316 208 L CA -0.325 54.522 54.840 0.012 0.000 0.992 208 L CB 0.530 42.593 42.059 0.006 0.000 1.390 208 L HN -0.258 nan 8.230 nan 0.000 0.550 209 Q N 0.785 120.607 119.800 0.036 0.000 3.004 209 Q HA 0.140 4.480 4.340 -0.000 0.000 0.256 209 Q C -0.511 175.515 176.000 0.042 0.000 1.387 209 Q CA 0.200 56.029 55.803 0.044 0.000 0.962 209 Q CB -0.185 28.597 28.738 0.074 0.000 1.676 209 Q HN 0.376 nan 8.270 nan 0.000 0.568 210 c N 0.684 119.299 118.600 0.024 0.000 2.365 210 c HA 0.275 4.845 4.570 -0.000 0.000 0.349 210 c C 1.611 175.705 174.090 0.007 0.000 1.191 210 c CA -0.889 55.449 56.329 0.015 0.000 2.114 210 c CB 0.841 43.356 42.510 0.009 0.000 2.367 210 c HN 0.638 nan 8.230 nan 0.000 0.530 211 L N 1.585 122.809 121.223 0.001 0.000 2.095 211 L HA 0.101 4.441 4.340 -0.000 0.000 0.204 211 L C 0.996 177.864 176.870 -0.003 0.000 1.080 211 L CA 1.770 56.608 54.840 -0.004 0.000 0.759 211 L CB -0.620 41.434 42.059 -0.009 0.000 0.914 211 L HN 0.757 nan 8.230 nan 0.000 0.439 212 c N 1.004 119.601 118.600 -0.005 0.000 2.218 212 c HA 0.262 4.832 4.570 -0.000 0.000 0.353 212 c C 2.024 176.112 174.090 -0.003 0.000 1.070 212 c CA -0.441 55.885 56.329 -0.006 0.000 1.497 212 c CB -0.881 41.621 42.510 -0.013 0.000 1.951 212 c HN 0.405 nan 8.230 nan 0.000 0.493 213 V N 1.086 121.000 119.914 -0.001 0.000 2.521 213 V HA 0.186 4.306 4.120 -0.000 0.000 0.239 213 V C 0.686 176.781 176.094 0.002 0.000 1.053 213 V CA 0.804 63.104 62.300 0.001 0.000 1.073 213 V CB -0.368 31.456 31.823 0.002 0.000 0.746 213 V HN 0.623 nan 8.190 nan 0.000 0.476 214 K N 2.070 122.472 120.400 0.002 0.000 2.244 214 K HA 0.583 4.903 4.320 -0.000 0.000 0.260 214 K C -0.168 176.435 176.600 0.005 0.000 0.951 214 K CA 0.029 56.319 56.287 0.004 0.000 0.826 214 K CB 2.049 34.552 32.500 0.005 0.000 1.108 214 K HN 0.618 nan 8.250 nan 0.000 0.433 215 T N -1.146 113.412 114.554 0.007 0.000 2.889 215 T HA 0.643 4.993 4.350 -0.000 0.000 0.278 215 T C 0.123 174.832 174.700 0.015 0.000 0.995 215 T CA -0.496 61.609 62.100 0.009 0.000 0.966 215 T CB 1.658 70.531 68.868 0.009 0.000 1.237 215 T HN 0.448 nan 8.240 nan 0.000 0.591 216 T N -0.605 113.961 114.554 0.020 0.000 2.739 216 T HA 0.590 4.940 4.350 -0.000 0.000 0.303 216 T C -0.067 174.652 174.700 0.031 0.000 1.389 216 T CA -0.851 61.263 62.100 0.024 0.000 1.001 216 T CB 1.581 70.463 68.868 0.022 0.000 1.436 216 T HN 0.553 nan 8.240 nan 0.000 0.500 217 S N 0.039 115.756 115.700 0.029 0.000 2.904 217 S HA 0.110 4.580 4.470 -0.000 0.000 0.260 217 S C 0.296 174.911 174.600 0.025 0.000 1.000 217 S CA -0.300 57.919 58.200 0.032 0.000 1.274 217 S CB 0.397 63.614 63.200 0.030 0.000 1.196 217 S HN 0.628 nan 8.310 nan 0.000 0.678 218 Q N 2.954 122.769 119.800 0.026 0.000 3.247 218 Q HA 0.293 4.633 4.340 -0.000 0.000 0.326 218 Q C -0.614 175.407 176.000 0.036 0.000 1.402 218 Q CA 0.017 55.835 55.803 0.026 0.000 0.994 218 Q CB -0.331 28.421 28.738 0.023 0.000 1.647 218 Q HN 0.425 nan 8.270 nan 0.000 0.523 219 V N -0.873 119.062 119.914 0.035 0.000 3.077 219 V HA 0.593 4.713 4.120 -0.000 0.000 0.299 219 V C -1.056 175.049 176.094 0.018 0.000 1.276 219 V CA -1.318 61.013 62.300 0.053 0.000 0.993 219 V CB 1.914 33.775 31.823 0.063 0.000 1.076 219 V HN 0.225 nan 8.190 nan 0.000 0.434 220 R N 3.010 123.503 120.500 -0.011 0.000 2.265 220 R HA 0.496 4.836 4.340 -0.000 0.000 0.314 220 R C -2.026 174.211 176.300 -0.105 0.000 1.053 220 R CA -2.178 53.834 56.100 -0.147 0.000 0.931 220 R CB 1.514 31.547 30.300 -0.445 0.000 1.024 220 R HN 0.608 nan 8.270 nan 0.000 0.457 221 P HA -0.186 nan 4.420 nan 0.000 0.216 221 P C 0.685 177.971 177.300 -0.023 0.000 1.150 221 P CA 1.525 64.609 63.100 -0.027 0.000 0.843 221 P CB 0.066 31.749 31.700 -0.029 0.000 0.787 222 R N -1.298 119.153 120.500 -0.083 0.000 2.357 222 R HA -0.077 4.263 4.340 -0.000 0.000 0.202 222 R C 1.283 177.622 176.300 0.065 0.000 1.047 222 R CA 1.292 57.365 56.100 -0.044 0.000 1.034 222 R CB -1.217 29.029 30.300 -0.089 0.000 0.875 222 R HN 0.385 nan 8.270 nan 0.000 0.473 223 H N -0.124 118.951 119.070 0.007 0.000 2.622 223 H HA 0.292 4.848 4.556 -0.000 0.000 0.269 223 H C 0.048 175.381 175.328 0.008 0.000 0.977 223 H CA -0.613 55.439 56.048 0.007 0.000 1.179 223 H CB 0.541 30.307 29.762 0.007 0.000 1.458 223 H HN 0.074 nan 8.280 nan 0.000 0.531 224 I N 2.235 122.880 120.570 0.124 0.000 2.352 224 I HA -0.034 4.136 4.170 -0.000 0.000 0.290 224 I C 1.455 177.605 176.117 0.055 0.000 1.036 224 I CA -0.034 61.311 61.300 0.075 0.000 1.336 224 I CB 1.584 39.619 38.000 0.058 0.000 1.407 224 I HN 0.230 nan 8.210 nan 0.000 0.497 225 T N 0.466 115.045 114.554 0.041 0.000 3.051 225 T HA 0.125 4.475 4.350 -0.000 0.000 0.255 225 T C 0.554 175.268 174.700 0.024 0.000 1.085 225 T CA 0.258 62.376 62.100 0.030 0.000 1.109 225 T CB 0.106 68.986 68.868 0.021 0.000 0.921 225 T HN 0.631 nan 8.240 nan 0.000 0.488 226 S N 0.149 115.864 115.700 0.024 0.000 2.567 226 S HA 0.682 5.152 4.470 -0.000 0.000 0.270 226 S C -1.950 172.662 174.600 0.021 0.000 1.152 226 S CA -1.112 57.100 58.200 0.020 0.000 0.835 226 S CB 1.945 65.153 63.200 0.013 0.000 1.115 226 S HN 0.350 nan 8.310 nan 0.000 0.459 227 L N 1.055 122.289 121.223 0.019 0.000 2.438 227 L HA 0.665 5.005 4.340 -0.000 0.000 0.270 227 L C -1.279 175.596 176.870 0.008 0.000 0.972 227 L CA -0.233 54.618 54.840 0.018 0.000 0.831 227 L CB 1.744 43.822 42.059 0.032 0.000 1.273 227 L HN 0.924 nan 8.230 nan 0.000 0.405 228 E N 4.572 124.770 120.200 -0.002 0.000 2.158 228 E HA 0.564 4.914 4.350 -0.000 0.000 0.271 228 E C -1.236 175.350 176.600 -0.023 0.000 0.911 228 E CA -0.931 55.464 56.400 -0.010 0.000 0.767 228 E CB 2.567 32.261 29.700 -0.010 0.000 1.120 228 E HN 0.356 nan 8.360 nan 0.000 0.405 229 V N 4.935 124.834 119.914 -0.025 0.000 2.334 229 V HA 0.322 4.442 4.120 -0.000 0.000 0.281 229 V C -0.134 175.940 176.094 -0.034 0.000 1.016 229 V CA -0.539 61.735 62.300 -0.043 0.000 0.832 229 V CB 0.445 32.242 31.823 -0.043 0.000 0.999 229 V HN 0.623 nan 8.190 nan 0.000 0.439 230 I N 4.399 124.947 120.570 -0.037 0.000 2.336 230 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 230 I C 0.512 176.614 176.117 -0.025 0.000 0.991 230 I CA -0.523 60.761 61.300 -0.027 0.000 1.227 230 I CB 1.358 39.344 38.000 -0.024 0.000 1.366 230 I HN 0.525 nan 8.210 nan 0.000 0.466 231 K N 4.356 124.746 120.400 -0.016 0.000 2.319 231 K HA 0.394 4.714 4.320 -0.000 0.000 0.265 231 K C -0.010 176.588 176.600 -0.004 0.000 1.000 231 K CA -0.394 55.887 56.287 -0.011 0.000 0.943 231 K CB 0.806 33.303 32.500 -0.004 0.000 0.950 231 K HN 0.746 nan 8.250 nan 0.000 0.485 232 A N 1.838 124.656 122.820 -0.003 0.000 2.425 232 A HA 0.468 4.788 4.320 -0.000 0.000 0.249 232 A C 0.235 177.830 177.584 0.019 0.000 1.084 232 A CA 0.335 52.375 52.037 0.005 0.000 0.781 232 A CB 0.555 19.555 19.000 0.000 0.000 1.019 232 A HN 0.824 nan 8.150 nan 0.000 0.490 233 G N 0.570 109.392 108.800 0.037 0.000 2.872 233 G HA2 0.565 4.525 3.960 -0.000 0.000 0.285 233 G HA3 0.565 4.525 3.960 -0.000 0.000 0.285 233 G C -2.354 172.586 174.900 0.068 0.000 1.399 233 G CA -0.987 44.150 45.100 0.063 0.000 0.897 233 G HN 0.307 nan 8.290 nan 0.000 0.502 234 P HA -0.120 nan 4.420 nan 0.000 0.217 234 P C 0.887 178.086 177.300 -0.168 0.000 1.148 234 P CA 1.474 64.539 63.100 -0.059 0.000 0.834 234 P CB 0.157 31.799 31.700 -0.097 0.000 0.783 235 H N -2.773 116.294 119.070 -0.006 0.000 2.344 235 H HA 0.144 4.700 4.556 -0.000 0.000 0.307 235 H C 0.633 175.956 175.328 -0.007 0.000 1.057 235 H CA 0.537 56.581 56.048 -0.006 0.000 1.373 235 H CB -0.766 28.992 29.762 -0.006 0.000 1.421 235 H HN 0.114 nan 8.280 nan 0.000 0.532 236 c N 2.108 120.784 118.600 0.127 0.000 2.409 236 c HA 0.733 5.303 4.570 -0.000 0.000 0.297 236 c C 1.047 175.158 174.090 0.035 0.000 1.083 236 c CA -0.605 55.759 56.329 0.058 0.000 1.515 236 c CB -1.631 40.905 42.510 0.044 0.000 1.869 236 c HN 0.552 nan 8.230 nan 0.000 0.413 237 A N 4.738 127.569 122.820 0.019 0.000 2.426 237 A HA 0.503 4.823 4.320 -0.000 0.000 0.247 237 A C 0.136 177.721 177.584 0.002 0.000 1.389 237 A CA 0.235 52.277 52.037 0.008 0.000 1.129 237 A CB -0.367 18.632 19.000 -0.002 0.000 0.928 237 A HN 0.781 nan 8.150 nan 0.000 0.557 238 V N -0.066 119.848 119.914 0.001 0.000 2.932 238 V HA 0.312 4.432 4.120 -0.000 0.000 0.307 238 V C -2.711 173.374 176.094 -0.016 0.000 1.147 238 V CA -1.771 60.524 62.300 -0.008 0.000 0.951 238 V CB 2.489 34.307 31.823 -0.008 0.000 1.031 238 V HN 0.228 nan 8.190 nan 0.000 0.426 239 P HA 0.277 nan 4.420 nan 0.000 0.269 239 P C -1.072 176.196 177.300 -0.053 0.000 1.215 239 P CA -0.071 63.003 63.100 -0.043 0.000 0.780 239 P CB 0.382 32.046 31.700 -0.060 0.000 0.898 240 Q N 1.113 120.879 119.800 -0.057 0.000 2.347 240 Q HA 0.530 4.870 4.340 -0.000 0.000 0.271 240 Q C -1.118 174.838 176.000 -0.074 0.000 1.064 240 Q CA -0.634 55.134 55.803 -0.057 0.000 0.800 240 Q CB 2.020 30.738 28.738 -0.035 0.000 1.304 240 Q HN 0.338 nan 8.270 nan 0.000 0.438 241 L N 4.184 125.358 121.223 -0.082 0.000 2.318 241 L HA 0.549 4.889 4.340 -0.000 0.000 0.277 241 L C -0.868 175.978 176.870 -0.041 0.000 1.008 241 L CA -0.399 54.392 54.840 -0.083 0.000 0.846 241 L CB 0.946 42.922 42.059 -0.138 0.000 1.220 241 L HN 0.490 nan 8.230 nan 0.000 0.423 242 I N 3.019 123.573 120.570 -0.027 0.000 2.339 242 I HA 0.566 4.736 4.170 -0.000 0.000 0.290 242 I C 0.197 176.313 176.117 -0.001 0.000 0.994 242 I CA -0.328 60.965 61.300 -0.012 0.000 1.191 242 I CB 1.902 39.895 38.000 -0.012 0.000 1.343 242 I HN 0.568 nan 8.210 nan 0.000 0.458 243 A N 4.579 127.404 122.820 0.008 0.000 2.330 243 A HA 0.790 5.110 4.320 -0.000 0.000 0.327 243 A C -0.273 177.321 177.584 0.018 0.000 1.155 243 A CA -0.450 51.599 52.037 0.018 0.000 0.803 243 A CB 1.185 20.204 19.000 0.031 0.000 1.208 243 A HN 0.616 nan 8.150 nan 0.000 0.477 244 T N 2.574 117.139 114.554 0.018 0.000 2.867 244 T HA 0.566 4.916 4.350 -0.000 0.000 0.282 244 T C 0.075 174.788 174.700 0.022 0.000 1.000 244 T CA -0.114 61.994 62.100 0.015 0.000 1.042 244 T CB 0.691 69.564 68.868 0.009 0.000 0.973 244 T HN 0.469 nan 8.240 nan 0.000 0.465 245 L N 2.096 123.328 121.223 0.016 0.000 2.376 245 L HA 0.470 4.810 4.340 -0.000 0.000 0.267 245 L C 1.786 178.653 176.870 -0.004 0.000 1.035 245 L CA -1.066 53.784 54.840 0.016 0.000 0.800 245 L CB 0.635 42.697 42.059 0.005 0.000 1.290 245 L HN 0.455 nan 8.230 nan 0.000 0.462 246 K N 1.062 121.447 120.400 -0.024 0.000 2.160 246 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 246 K C 1.301 177.876 176.600 -0.042 0.000 1.047 246 K CA 1.649 57.913 56.287 -0.038 0.000 0.930 246 K CB -0.440 32.013 32.500 -0.079 0.000 0.720 246 K HN 0.659 nan 8.250 nan 0.000 0.450 247 N N -0.967 117.701 118.700 -0.053 0.000 2.449 247 N HA 0.043 4.783 4.740 -0.000 0.000 0.191 247 N C 0.991 176.487 175.510 -0.024 0.000 1.161 247 N CA 0.833 53.858 53.050 -0.042 0.000 0.863 247 N CB 0.261 38.718 38.487 -0.051 0.000 0.980 247 N HN 0.180 nan 8.380 nan 0.000 0.458 248 G N 0.170 108.960 108.800 -0.017 0.000 2.234 248 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.260 248 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.260 248 G C 0.190 175.086 174.900 -0.008 0.000 0.987 248 G CA 0.191 45.285 45.100 -0.010 0.000 0.625 248 G HN 0.663 nan 8.290 nan 0.000 0.532 249 R N 1.077 121.571 120.500 -0.010 0.000 2.537 249 R HA 0.450 4.790 4.340 -0.000 0.000 0.280 249 R C -0.074 176.226 176.300 0.001 0.000 1.058 249 R CA 0.212 56.309 56.100 -0.005 0.000 1.057 249 R CB 0.242 30.537 30.300 -0.007 0.000 0.973 249 R HN 0.275 nan 8.270 nan 0.000 0.438 250 K N 5.347 125.748 120.400 0.002 0.000 2.207 250 K HA 0.462 4.782 4.320 -0.000 0.000 0.255 250 K C -0.425 176.179 176.600 0.006 0.000 0.941 250 K CA -0.756 55.533 56.287 0.004 0.000 0.825 250 K CB 1.609 34.110 32.500 0.001 0.000 1.119 250 K HN 0.614 nan 8.250 nan 0.000 0.430 251 I N -2.192 118.384 120.570 0.009 0.000 3.006 251 I HA 0.481 4.651 4.170 -0.000 0.000 0.306 251 I C -1.029 175.093 176.117 0.008 0.000 1.250 251 I CA -1.019 60.288 61.300 0.011 0.000 0.996 251 I CB 1.892 39.902 38.000 0.018 0.000 1.261 251 I HN 0.472 nan 8.210 nan 0.000 0.442 252 c N 4.004 122.608 118.600 0.006 0.000 2.365 252 c HA 0.699 5.269 4.570 -0.000 0.000 0.351 252 c C 0.233 174.327 174.090 0.007 0.000 1.240 252 c CA -0.400 55.929 56.329 -0.000 0.000 2.062 252 c CB 0.754 43.262 42.510 -0.004 0.000 2.387 252 c HN 0.538 nan 8.230 nan 0.000 0.537 253 L N 2.003 123.227 121.223 0.002 0.000 2.334 253 L HA 0.381 4.721 4.340 -0.000 0.000 0.272 253 L C 0.248 177.123 176.870 0.009 0.000 1.020 253 L CA -0.399 54.453 54.840 0.020 0.000 0.812 253 L CB 0.720 42.804 42.059 0.042 0.000 1.264 253 L HN 0.593 nan 8.230 nan 0.000 0.439 254 D N 2.024 122.449 120.400 0.040 0.000 2.389 254 D HA -0.015 4.625 4.640 -0.000 0.000 0.263 254 D C 1.088 177.412 176.300 0.039 0.000 1.255 254 D CA 0.351 54.376 54.000 0.042 0.000 0.914 254 D CB 0.964 41.802 40.800 0.063 0.000 1.116 254 D HN 0.511 nan 8.370 nan 0.000 0.502 255 L N 3.668 124.877 121.223 -0.023 0.000 2.026 255 L HA -0.281 4.059 4.340 -0.000 0.000 0.231 255 L C 1.045 177.915 176.870 -0.000 0.000 1.095 255 L CA 1.814 56.600 54.840 -0.090 0.000 0.810 255 L CB 0.059 42.086 42.059 -0.055 0.000 0.909 255 L HN 0.407 nan 8.230 nan 0.000 0.444 256 Q N -0.110 119.755 119.800 0.109 0.000 2.851 256 Q HA 0.475 4.815 4.340 -0.000 0.000 0.331 256 Q C -0.825 175.277 176.000 0.169 0.000 0.979 256 Q CA 0.105 56.042 55.803 0.222 0.000 0.955 256 Q CB 0.971 29.794 28.738 0.142 0.000 1.298 256 Q HN 0.430 nan 8.270 nan 0.000 0.432 257 A N 1.371 124.316 122.820 0.209 0.000 2.322 257 A HA 0.748 5.068 4.320 -0.000 0.000 0.327 257 A C -1.952 175.670 177.584 0.062 0.000 1.134 257 A CA -1.533 50.569 52.037 0.109 0.000 0.831 257 A CB 0.887 19.946 19.000 0.098 0.000 1.288 257 A HN 0.429 nan 8.150 nan 0.000 0.472 258 P HA -0.105 nan 4.420 nan 0.000 0.216 258 P C 1.609 178.837 177.300 -0.120 0.000 1.153 258 P CA 0.476 63.524 63.100 -0.087 0.000 0.848 258 P CB 0.075 31.742 31.700 -0.054 0.000 0.787 259 L N -0.270 120.933 121.223 -0.033 0.000 2.010 259 L HA -0.250 4.090 4.340 -0.000 0.000 0.219 259 L C 2.541 179.412 176.870 0.001 0.000 1.077 259 L CA 2.065 56.899 54.840 -0.010 0.000 0.773 259 L CB -1.745 40.333 42.059 0.033 0.000 0.892 259 L HN 0.083 nan 8.230 nan 0.000 0.436 260 Y N -0.564 119.737 120.300 0.000 0.000 2.151 260 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 260 Y C 2.199 178.100 175.900 0.000 0.000 1.166 260 Y CA 1.740 59.841 58.100 0.001 0.000 1.163 260 Y CB -0.964 37.498 38.460 0.003 0.000 0.974 260 Y HN 0.075 nan 8.280 nan 0.000 0.511 261 K N 1.144 121.090 120.400 -0.756 0.000 2.044 261 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 261 K C 1.908 178.399 176.600 -0.182 0.000 1.049 261 K CA 2.104 58.067 56.287 -0.540 0.000 0.927 261 K CB -0.390 31.795 32.500 -0.525 0.000 0.713 261 K HN 0.531 nan 8.250 nan 0.000 0.443 262 K N 0.407 120.723 120.400 -0.139 0.000 2.155 262 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 262 K C 2.304 178.890 176.600 -0.024 0.000 1.052 262 K CA 0.679 56.926 56.287 -0.067 0.000 0.948 262 K CB -0.114 32.349 32.500 -0.061 0.000 0.728 262 K HN 0.116 nan 8.250 nan 0.000 0.448 263 I N 1.251 121.823 120.570 0.003 0.000 2.226 263 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 263 I C 2.190 178.331 176.117 0.039 0.000 1.100 263 I CA 1.262 62.581 61.300 0.032 0.000 1.374 263 I CB -0.229 37.811 38.000 0.067 0.000 1.057 263 I HN 0.090 nan 8.210 nan 0.000 0.413 264 I N 0.520 121.123 120.570 0.055 0.000 2.361 264 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 264 I C 2.498 178.631 176.117 0.027 0.000 1.133 264 I CA 1.098 62.432 61.300 0.057 0.000 1.413 264 I CB -0.267 37.788 38.000 0.091 0.000 1.073 264 I HN 0.156 nan 8.210 nan 0.000 0.424 265 K N 1.532 121.936 120.400 0.007 0.000 2.076 265 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 265 K C 2.019 178.620 176.600 0.001 0.000 1.051 265 K CA 1.368 57.654 56.287 -0.002 0.000 0.949 265 K CB -0.069 32.421 32.500 -0.017 0.000 0.726 265 K HN -0.122 nan 8.250 nan 0.000 0.443 266 K N 0.144 120.544 120.400 0.001 0.000 1.991 266 K HA -0.106 4.214 4.320 -0.000 0.000 0.212 266 K C 1.803 178.408 176.600 0.009 0.000 1.049 266 K CA 1.481 57.770 56.287 0.002 0.000 0.932 266 K CB -0.535 31.966 32.500 0.001 0.000 0.717 266 K HN 0.042 nan 8.250 nan 0.000 0.441 267 L N 0.536 121.769 121.223 0.016 0.000 2.013 267 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 267 L C 2.139 179.019 176.870 0.015 0.000 1.073 267 L CA 1.583 56.434 54.840 0.019 0.000 0.753 267 L CB -0.880 41.194 42.059 0.026 0.000 0.890 267 L HN 0.284 nan 8.230 nan 0.000 0.432 268 L N -0.531 120.701 121.223 0.015 0.000 2.275 268 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 268 L C 1.937 178.811 176.870 0.008 0.000 1.119 268 L CA 1.410 56.258 54.840 0.012 0.000 0.790 268 L CB -0.878 41.188 42.059 0.012 0.000 0.919 268 L HN 0.495 nan 8.230 nan 0.000 0.443 269 E N -0.776 119.428 120.200 0.006 0.000 2.463 269 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 269 E C 1.029 177.632 176.600 0.005 0.000 1.041 269 E CA -0.172 56.231 56.400 0.004 0.000 0.879 269 E CB 0.338 30.038 29.700 0.001 0.000 0.997 269 E HN 0.394 nan 8.360 nan 0.000 0.478 270 S N 0.000 115.704 115.700 0.007 0.000 0.000 270 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 270 S CA 0.000 58.205 58.200 0.008 0.000 0.000 270 S CB 0.000 63.207 63.200 0.011 0.000 0.000 270 S HN 0.000 nan 8.310 nan 0.000 0.000