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 1f9s_1_C DATA FIRST_RESID 209 DATA SEQUENCE QcLcVKTTSQ VRPRHITSLE VIKAGPHcPT AQLIATLKNG SKIcLDLQAP DATA SEQUENCE LYKKIIKKLL ES 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 209 Q HA 0.000 nan 4.340 nan 0.000 0.214 209 Q C 0.000 176.040 176.000 0.066 0.000 1.003 209 Q CA 0.000 55.835 55.803 0.054 0.000 1.022 209 Q CB 0.000 28.788 28.738 0.083 0.000 1.108 210 c N 0.923 119.548 118.600 0.043 0.000 2.741 210 c HA 0.032 4.602 4.570 -0.000 0.000 0.403 210 c C 2.001 176.104 174.090 0.022 0.000 1.282 210 c CA -0.304 56.046 56.329 0.034 0.000 2.053 210 c CB 0.146 42.667 42.510 0.019 0.000 2.731 210 c HN 0.697 nan 8.230 nan 0.000 0.680 211 L N 1.539 122.769 121.223 0.010 0.000 2.162 211 L HA 0.146 4.486 4.340 -0.000 0.000 0.205 211 L C 1.153 178.022 176.870 -0.002 0.000 1.086 211 L CA 1.827 56.666 54.840 -0.001 0.000 0.778 211 L CB -0.456 41.595 42.059 -0.013 0.000 0.928 211 L HN 0.769 nan 8.230 nan 0.000 0.446 212 c N 0.604 119.203 118.600 -0.003 0.000 2.572 212 c HA 0.402 4.972 4.570 -0.000 0.000 0.428 212 c C 0.637 174.727 174.090 -0.000 0.000 1.269 212 c CA -0.567 55.760 56.329 -0.004 0.000 1.640 212 c CB -0.379 42.123 42.510 -0.012 0.000 1.977 212 c HN 0.102 nan 8.230 nan 0.000 0.571 213 V N 2.755 122.671 119.914 0.003 0.000 2.313 213 V HA 0.446 4.566 4.120 -0.000 0.000 0.262 213 V C 0.200 176.297 176.094 0.005 0.000 1.011 213 V CA 0.291 62.594 62.300 0.005 0.000 0.858 213 V CB 0.014 31.841 31.823 0.007 0.000 1.104 213 V HN 0.733 nan 8.190 nan 0.000 0.456 214 K N 0.573 120.976 120.400 0.005 0.000 2.398 214 K HA 0.335 4.655 4.320 -0.000 0.000 0.264 214 K C -0.051 176.553 176.600 0.007 0.000 0.766 214 K CA -0.692 55.598 56.287 0.006 0.000 0.607 214 K CB 1.376 33.880 32.500 0.006 0.000 1.312 214 K HN 0.299 nan 8.250 nan 0.000 0.334 215 T N 0.976 115.535 114.554 0.008 0.000 2.709 215 T HA -0.023 4.327 4.350 -0.000 0.000 0.345 215 T C 0.727 175.434 174.700 0.011 0.000 1.086 215 T CA 0.726 62.832 62.100 0.010 0.000 1.084 215 T CB 0.257 69.131 68.868 0.010 0.000 1.000 215 T HN 0.579 nan 8.240 nan 0.000 0.549 216 T N -0.049 114.514 114.554 0.015 0.000 3.431 216 T HA 0.326 4.676 4.350 -0.000 0.000 0.207 216 T C 0.014 174.728 174.700 0.024 0.000 0.979 216 T CA -0.019 62.092 62.100 0.019 0.000 1.141 216 T CB 0.315 69.196 68.868 0.022 0.000 1.278 216 T HN 0.763 nan 8.240 nan 0.000 0.334 217 S N 0.526 116.242 115.700 0.028 0.000 2.543 217 S HA 0.662 5.132 4.470 -0.000 0.000 0.271 217 S C -1.324 173.292 174.600 0.027 0.000 1.148 217 S CA -0.749 57.469 58.200 0.031 0.000 0.914 217 S CB 2.444 65.670 63.200 0.044 0.000 1.096 217 S HN 0.313 nan 8.310 nan 0.000 0.471 218 Q N 1.548 121.363 119.800 0.025 0.000 2.855 218 Q HA 0.287 4.627 4.340 -0.000 0.000 0.297 218 Q C -0.730 175.285 176.000 0.024 0.000 0.740 218 Q CA -0.120 55.696 55.803 0.021 0.000 1.027 218 Q CB 1.171 29.920 28.738 0.019 0.000 1.482 218 Q HN 0.819 nan 8.270 nan 0.000 0.373 219 V N -1.200 118.730 119.914 0.026 0.000 3.093 219 V HA 0.677 4.797 4.120 -0.000 0.000 0.320 219 V C -0.242 175.860 176.094 0.013 0.000 1.093 219 V CA -1.262 61.056 62.300 0.030 0.000 1.016 219 V CB 1.467 33.313 31.823 0.038 0.000 1.096 219 V HN 0.281 nan 8.190 nan 0.000 0.452 220 R N 1.291 121.796 120.500 0.008 0.000 2.230 220 R HA 0.476 4.816 4.340 -0.000 0.000 0.337 220 R C -2.310 173.938 176.300 -0.086 0.000 1.063 220 R CA -2.310 53.759 56.100 -0.052 0.000 0.935 220 R CB -0.284 29.961 30.300 -0.092 0.000 1.121 220 R HN 0.438 nan 8.270 nan 0.000 0.486 221 P HA -0.234 nan 4.420 nan 0.000 0.220 221 P C 0.874 178.120 177.300 -0.089 0.000 1.142 221 P CA 1.105 64.174 63.100 -0.052 0.000 0.801 221 P CB 0.191 31.867 31.700 -0.040 0.000 0.764 222 R N -0.891 119.491 120.500 -0.196 0.000 2.073 222 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 222 R C 1.367 177.514 176.300 -0.256 0.000 1.134 222 R CA 1.217 57.136 56.100 -0.302 0.000 0.952 222 R CB -0.327 29.638 30.300 -0.558 0.000 0.850 222 R HN 0.348 nan 8.270 nan 0.000 0.433 223 H N -0.765 118.309 119.070 0.007 0.000 2.519 223 H HA 0.136 4.692 4.556 -0.000 0.000 0.289 223 H C 0.169 175.502 175.328 0.008 0.000 1.040 223 H CA -0.103 55.949 56.048 0.007 0.000 1.165 223 H CB -0.312 29.453 29.762 0.006 0.000 1.462 223 H HN 0.222 nan 8.280 nan 0.000 0.555 224 I N 2.318 122.936 120.570 0.079 0.000 2.371 224 I HA 0.002 4.172 4.170 -0.000 0.000 0.290 224 I C 1.249 177.394 176.117 0.046 0.000 1.028 224 I CA 0.020 61.355 61.300 0.058 0.000 1.345 224 I CB 1.043 39.067 38.000 0.039 0.000 1.407 224 I HN 0.062 nan 8.210 nan 0.000 0.501 225 T N 1.724 116.304 114.554 0.042 0.000 3.040 225 T HA 0.191 4.541 4.350 -0.000 0.000 0.252 225 T C 0.521 175.235 174.700 0.023 0.000 1.064 225 T CA 0.442 62.561 62.100 0.032 0.000 1.110 225 T CB -0.079 68.806 68.868 0.029 0.000 0.921 225 T HN 0.648 nan 8.240 nan 0.000 0.480 226 S N 0.809 116.522 115.700 0.022 0.000 2.550 226 S HA 0.684 5.154 4.470 -0.000 0.000 0.270 226 S C -1.689 172.921 174.600 0.016 0.000 1.145 226 S CA -1.045 57.165 58.200 0.016 0.000 0.852 226 S CB 2.269 65.475 63.200 0.011 0.000 1.119 226 S HN 0.375 nan 8.310 nan 0.000 0.465 227 L N 1.889 123.120 121.223 0.014 0.000 2.404 227 L HA 0.642 4.982 4.340 -0.000 0.000 0.272 227 L C -0.813 176.056 176.870 -0.002 0.000 0.980 227 L CA -0.113 54.733 54.840 0.011 0.000 0.836 227 L CB 1.331 43.405 42.059 0.025 0.000 1.238 227 L HN 1.169 nan 8.230 nan 0.000 0.408 228 E N 4.307 124.499 120.200 -0.012 0.000 2.151 228 E HA 0.512 4.862 4.350 -0.000 0.000 0.275 228 E C -1.545 175.032 176.600 -0.037 0.000 0.936 228 E CA -0.652 55.736 56.400 -0.020 0.000 0.777 228 E CB 1.904 31.593 29.700 -0.018 0.000 1.108 228 E HN 0.521 nan 8.360 nan 0.000 0.401 229 V N 6.920 126.810 119.914 -0.041 0.000 2.318 229 V HA 0.308 4.428 4.120 -0.000 0.000 0.271 229 V C 0.075 176.142 176.094 -0.045 0.000 1.030 229 V CA -0.478 61.786 62.300 -0.060 0.000 0.844 229 V CB 0.572 32.355 31.823 -0.066 0.000 1.015 229 V HN 0.679 nan 8.190 nan 0.000 0.460 230 I N 4.720 125.262 120.570 -0.046 0.000 2.336 230 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 230 I C 0.460 176.558 176.117 -0.031 0.000 0.991 230 I CA -0.548 60.732 61.300 -0.033 0.000 1.227 230 I CB 1.427 39.409 38.000 -0.030 0.000 1.366 230 I HN 0.525 nan 8.210 nan 0.000 0.466 231 K N 4.671 125.059 120.400 -0.021 0.000 2.258 231 K HA 0.452 4.772 4.320 -0.000 0.000 0.264 231 K C -0.116 176.480 176.600 -0.007 0.000 1.007 231 K CA -0.384 55.894 56.287 -0.015 0.000 0.941 231 K CB 0.989 33.484 32.500 -0.009 0.000 0.966 231 K HN 0.745 nan 8.250 nan 0.000 0.480 232 A N 2.042 124.859 122.820 -0.005 0.000 2.371 232 A HA 0.546 4.866 4.320 -0.000 0.000 0.257 232 A C 0.490 178.080 177.584 0.011 0.000 1.089 232 A CA 0.521 52.559 52.037 0.003 0.000 0.794 232 A CB 0.739 19.738 19.000 -0.001 0.000 1.029 232 A HN 0.945 nan 8.150 nan 0.000 0.488 233 G N 0.612 109.425 108.800 0.020 0.000 2.927 233 G HA2 0.378 4.338 3.960 -0.000 0.000 0.111 233 G HA3 0.378 4.338 3.960 -0.000 0.000 0.111 233 G C -2.041 172.874 174.900 0.025 0.000 1.198 233 G CA 0.445 45.559 45.100 0.023 0.000 1.382 233 G HN 0.473 nan 8.290 nan 0.000 0.663 234 P HA 0.044 nan 4.420 nan 0.000 0.199 234 P C 1.157 178.440 177.300 -0.028 0.000 1.118 234 P CA 1.580 64.680 63.100 0.000 0.000 0.913 234 P CB -0.286 31.450 31.700 0.060 0.000 0.738 235 H N -2.419 116.648 119.070 -0.006 0.000 2.541 235 H HA 0.051 4.607 4.556 0.000 0.000 0.289 235 H C 0.386 175.710 175.328 -0.007 0.000 1.054 235 H CA 0.284 56.329 56.048 -0.006 0.000 1.250 235 H CB -0.668 29.090 29.762 -0.006 0.000 1.369 235 H HN 0.089 nan 8.280 nan 0.000 0.578 236 c N 1.183 119.842 118.600 0.098 0.000 2.607 236 c HA 0.228 4.798 4.570 -0.000 0.000 0.350 236 c C -1.670 172.435 174.090 0.025 0.000 1.101 236 c CA -1.567 54.792 56.329 0.050 0.000 1.282 236 c CB 1.406 43.942 42.510 0.044 0.000 1.825 236 c HN 0.183 nan 8.230 nan 0.000 0.460 237 P HA 0.056 nan 4.420 nan 0.000 0.231 237 P C 0.528 177.829 177.300 0.002 0.000 1.168 237 P CA 1.055 64.158 63.100 0.005 0.000 0.779 237 P CB 0.319 32.019 31.700 0.001 0.000 0.844 238 T N -0.801 113.754 114.554 0.001 0.000 2.942 238 T HA 0.643 4.993 4.350 -0.000 0.000 0.289 238 T C -0.827 173.865 174.700 -0.012 0.000 1.044 238 T CA -0.792 61.305 62.100 -0.005 0.000 1.023 238 T CB 1.231 70.096 68.868 -0.006 0.000 1.123 238 T HN -0.027 nan 8.240 nan 0.000 0.512 239 A N 2.521 125.327 122.820 -0.024 0.000 2.401 239 A HA 0.567 4.887 4.320 -0.000 0.000 0.259 239 A C -0.259 177.296 177.584 -0.049 0.000 1.103 239 A CA -0.262 51.752 52.037 -0.039 0.000 0.789 239 A CB 0.054 19.020 19.000 -0.056 0.000 1.035 239 A HN 0.815 nan 8.150 nan 0.000 0.491 240 Q N 0.764 120.534 119.800 -0.049 0.000 2.309 240 Q HA 0.664 5.004 4.340 -0.000 0.000 0.264 240 Q C -1.185 174.771 176.000 -0.073 0.000 1.008 240 Q CA -0.178 55.595 55.803 -0.050 0.000 0.853 240 Q CB 2.297 31.017 28.738 -0.031 0.000 1.314 240 Q HN 0.645 nan 8.270 nan 0.000 0.448 241 L N 3.627 124.802 121.223 -0.080 0.000 2.318 241 L HA 0.559 4.899 4.340 -0.000 0.000 0.277 241 L C -0.884 175.956 176.870 -0.050 0.000 1.008 241 L CA -0.444 54.339 54.840 -0.095 0.000 0.846 241 L CB 0.648 42.614 42.059 -0.154 0.000 1.220 241 L HN 0.513 nan 8.230 nan 0.000 0.423 242 I N 2.585 123.133 120.570 -0.037 0.000 2.412 242 I HA 0.666 4.836 4.170 -0.000 0.000 0.296 242 I C 0.219 176.331 176.117 -0.009 0.000 0.987 242 I CA -0.380 60.908 61.300 -0.019 0.000 1.180 242 I CB 2.038 40.027 38.000 -0.018 0.000 1.340 242 I HN 0.612 nan 8.210 nan 0.000 0.455 243 A N 3.886 126.707 122.820 0.003 0.000 2.343 243 A HA 0.749 5.069 4.320 -0.000 0.000 0.316 243 A C -0.450 177.143 177.584 0.015 0.000 1.104 243 A CA -0.496 51.549 52.037 0.013 0.000 0.768 243 A CB 1.089 20.104 19.000 0.025 0.000 1.213 243 A HN 0.639 nan 8.150 nan 0.000 0.456 244 T N 3.290 117.854 114.554 0.017 0.000 2.749 244 T HA 0.510 4.860 4.350 -0.000 0.000 0.287 244 T C -0.231 174.486 174.700 0.028 0.000 0.970 244 T CA -0.171 61.939 62.100 0.017 0.000 0.980 244 T CB 0.397 69.271 68.868 0.011 0.000 0.924 244 T HN 0.359 nan 8.240 nan 0.000 0.456 245 L N 3.240 124.482 121.223 0.030 0.000 2.375 245 L HA 0.460 4.800 4.340 -0.000 0.000 0.268 245 L C 1.847 178.735 176.870 0.030 0.000 1.058 245 L CA -0.441 54.427 54.840 0.047 0.000 0.803 245 L CB 0.631 42.720 42.059 0.051 0.000 1.212 245 L HN 0.422 nan 8.230 nan 0.000 0.451 246 K N 1.482 121.907 120.400 0.042 0.000 2.052 246 K HA -0.208 4.112 4.320 -0.000 0.000 0.215 246 K C 1.306 177.895 176.600 -0.019 0.000 1.053 246 K CA 1.992 58.286 56.287 0.011 0.000 0.934 246 K CB -0.356 32.145 32.500 0.002 0.000 0.717 246 K HN 0.816 nan 8.250 nan 0.000 0.450 247 N N -0.176 118.497 118.700 -0.045 0.000 2.635 247 N HA -0.106 4.634 4.740 -0.000 0.000 0.191 247 N C 1.207 176.703 175.510 -0.023 0.000 1.155 247 N CA 1.308 54.332 53.050 -0.045 0.000 0.927 247 N CB -0.114 38.336 38.487 -0.062 0.000 0.976 247 N HN 0.373 nan 8.380 nan 0.000 0.448 248 G N -0.121 108.672 108.800 -0.012 0.000 2.195 248 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.246 248 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.246 248 G C 0.186 175.084 174.900 -0.004 0.000 0.984 248 G CA 0.408 45.504 45.100 -0.006 0.000 0.633 248 G HN 0.800 nan 8.290 nan 0.000 0.525 249 S N 0.181 115.879 115.700 -0.004 0.000 2.614 249 S HA 0.726 5.196 4.470 -0.000 0.000 0.265 249 S C 0.112 174.715 174.600 0.005 0.000 1.303 249 S CA -0.070 58.129 58.200 -0.000 0.000 1.000 249 S CB 1.962 65.162 63.200 -0.001 0.000 0.935 249 S HN 0.450 nan 8.310 nan 0.000 0.551 250 K N 0.391 120.794 120.400 0.005 0.000 2.350 250 K HA 0.747 5.067 4.320 -0.000 0.000 0.241 250 K C -0.372 176.233 176.600 0.008 0.000 0.994 250 K CA -0.731 55.560 56.287 0.006 0.000 0.839 250 K CB 1.819 34.319 32.500 0.000 0.000 1.244 250 K HN 0.879 nan 8.250 nan 0.000 0.443 251 I N -3.426 117.149 120.570 0.009 0.000 3.149 251 I HA 0.432 4.602 4.170 -0.000 0.000 0.310 251 I C -1.390 174.731 176.117 0.007 0.000 1.343 251 I CA -1.000 60.306 61.300 0.011 0.000 0.955 251 I CB 2.101 40.113 38.000 0.019 0.000 1.309 251 I HN 0.408 nan 8.210 nan 0.000 0.478 252 c N 3.510 122.114 118.600 0.007 0.000 2.271 252 c HA 0.643 5.213 4.570 -0.000 0.000 0.323 252 c C 0.427 174.521 174.090 0.007 0.000 1.245 252 c CA -0.463 55.866 56.329 0.000 0.000 1.548 252 c CB 0.027 42.535 42.510 -0.002 0.000 2.214 252 c HN 0.531 nan 8.230 nan 0.000 0.477 253 L N 2.136 123.362 121.223 0.005 0.000 2.476 253 L HA 0.260 4.599 4.340 -0.000 0.000 0.255 253 L C 0.617 177.500 176.870 0.022 0.000 1.218 253 L CA 0.168 55.026 54.840 0.030 0.000 0.819 253 L CB 0.374 42.464 42.059 0.051 0.000 1.119 253 L HN 0.563 nan 8.230 nan 0.000 0.485 254 D N 0.995 121.438 120.400 0.072 0.000 2.347 254 D HA 0.095 4.735 4.640 -0.000 0.000 0.235 254 D C 0.755 177.109 176.300 0.091 0.000 1.149 254 D CA -0.265 53.778 54.000 0.071 0.000 0.850 254 D CB 1.562 42.413 40.800 0.085 0.000 1.061 254 D HN 0.308 nan 8.370 nan 0.000 0.487 255 L N 3.581 124.799 121.223 -0.009 0.000 2.081 255 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 255 L C 1.294 178.222 176.870 0.096 0.000 1.080 255 L CA 1.668 56.472 54.840 -0.061 0.000 0.754 255 L CB 0.022 42.045 42.059 -0.059 0.000 0.893 255 L HN 0.396 nan 8.230 nan 0.000 0.433 256 Q N 0.103 119.959 119.800 0.092 0.000 3.041 256 Q HA 0.559 4.899 4.340 -0.000 0.000 0.372 256 Q C -0.376 175.690 176.000 0.109 0.000 1.241 256 Q CA 0.350 56.212 55.803 0.098 0.000 1.010 256 Q CB 0.307 29.077 28.738 0.054 0.000 1.467 256 Q HN 0.410 nan 8.270 nan 0.000 0.462 257 A N 0.281 123.207 122.820 0.176 0.000 2.588 257 A HA 0.731 5.051 4.320 -0.000 0.000 0.290 257 A C -2.331 175.265 177.584 0.020 0.000 1.136 257 A CA -0.972 51.129 52.037 0.107 0.000 0.681 257 A CB 1.031 20.101 19.000 0.116 0.000 1.282 257 A HN 0.074 nan 8.150 nan 0.000 0.421 258 P HA 0.109 nan 4.420 nan 0.000 0.215 258 P C 1.745 178.890 177.300 -0.259 0.000 1.144 258 P CA 0.694 63.675 63.100 -0.198 0.000 0.874 258 P CB -0.039 31.595 31.700 -0.110 0.000 0.796 259 L N 0.794 121.953 121.223 -0.107 0.000 2.085 259 L HA -0.256 4.084 4.340 -0.000 0.000 0.218 259 L C 2.314 179.161 176.870 -0.038 0.000 1.080 259 L CA 2.082 56.888 54.840 -0.057 0.000 0.776 259 L CB -2.160 39.901 42.059 0.004 0.000 0.891 259 L HN 0.102 nan 8.230 nan 0.000 0.437 260 Y N -0.886 119.413 120.300 -0.002 0.000 2.483 260 Y HA -0.052 4.498 4.550 -0.000 0.000 0.291 260 Y C 2.018 177.917 175.900 -0.002 0.000 1.143 260 Y CA 1.037 59.136 58.100 -0.001 0.000 1.289 260 Y CB -0.906 37.554 38.460 0.000 0.000 0.983 260 Y HN 0.123 nan 8.280 nan 0.000 0.556 261 K N 1.249 121.377 120.400 -0.453 0.000 1.967 261 K HA -0.100 4.220 4.320 -0.000 0.000 0.212 261 K C 1.952 178.495 176.600 -0.094 0.000 1.044 261 K CA 1.304 57.400 56.287 -0.320 0.000 0.942 261 K CB -0.505 31.756 32.500 -0.398 0.000 0.726 261 K HN 0.228 nan 8.250 nan 0.000 0.440 262 K N 1.117 121.462 120.400 -0.093 0.000 2.127 262 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 262 K C 2.135 178.727 176.600 -0.014 0.000 1.047 262 K CA 0.835 57.095 56.287 -0.046 0.000 0.927 262 K CB -0.524 31.948 32.500 -0.046 0.000 0.716 262 K HN 0.158 nan 8.250 nan 0.000 0.450 263 I N 1.274 121.846 120.570 0.004 0.000 2.118 263 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 263 I C 2.446 178.587 176.117 0.041 0.000 1.070 263 I CA 1.311 62.630 61.300 0.032 0.000 1.327 263 I CB -0.918 37.122 38.000 0.068 0.000 1.034 263 I HN 0.100 nan 8.210 nan 0.000 0.405 264 I N 0.456 121.066 120.570 0.066 0.000 2.099 264 I HA -0.363 3.807 4.170 -0.000 0.000 0.239 264 I C 2.688 178.826 176.117 0.034 0.000 1.066 264 I CA 1.535 62.873 61.300 0.062 0.000 1.324 264 I CB -0.431 37.625 38.000 0.094 0.000 1.037 264 I HN 0.252 nan 8.210 nan 0.000 0.401 265 K N 1.365 121.779 120.400 0.022 0.000 2.015 265 K HA -0.335 3.985 4.320 -0.000 0.000 0.216 265 K C 2.209 178.813 176.600 0.007 0.000 1.052 265 K CA 2.372 58.664 56.287 0.009 0.000 0.937 265 K CB -0.155 32.343 32.500 -0.003 0.000 0.719 265 K HN -0.062 nan 8.250 nan 0.000 0.446 266 K N 0.606 121.008 120.400 0.004 0.000 2.034 266 K HA -0.176 4.144 4.320 -0.000 0.000 0.214 266 K C 1.936 178.540 176.600 0.006 0.000 1.051 266 K CA 1.636 57.923 56.287 0.001 0.000 0.931 266 K CB -0.502 31.996 32.500 -0.003 0.000 0.715 266 K HN 0.159 nan 8.250 nan 0.000 0.446 267 L N 0.109 121.340 121.223 0.012 0.000 2.191 267 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 267 L C 1.930 178.808 176.870 0.012 0.000 1.103 267 L CA 1.261 56.109 54.840 0.014 0.000 0.769 267 L CB -0.624 41.448 42.059 0.020 0.000 0.908 267 L HN 0.207 nan 8.230 nan 0.000 0.438 268 L N -0.713 120.517 121.223 0.012 0.000 2.446 268 L HA -0.011 4.329 4.340 -0.000 0.000 0.219 268 L C 1.975 178.850 176.870 0.007 0.000 1.116 268 L CA 0.831 55.678 54.840 0.010 0.000 0.844 268 L CB -0.432 41.634 42.059 0.012 0.000 0.970 268 L HN 0.477 nan 8.230 nan 0.000 0.457 269 E N -1.243 118.960 120.200 0.005 0.000 2.437 269 E HA 0.136 4.486 4.350 -0.000 0.000 0.195 269 E C 0.477 177.078 176.600 0.003 0.000 1.029 269 E CA -0.038 56.364 56.400 0.003 0.000 0.948 269 E CB 0.108 29.808 29.700 0.000 0.000 1.082 269 E HN 0.331 nan 8.360 nan 0.000 0.456 270 S N 0.000 115.703 115.700 0.004 0.000 0.000 270 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 270 S CA 0.000 58.203 58.200 0.005 0.000 0.000 270 S CB 0.000 63.204 63.200 0.007 0.000 0.000 270 S HN 0.000 nan 8.310 nan 0.000 0.000