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 1f9q_1_C DATA FIRST_RESID 209 DATA SEQUENCE QcLcVKTTSQ VRPRHITSLE VIKAGPHcPT AQLIATLKNG RKIcLDLQAP 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 0.000 176.029 176.000 0.048 0.000 1.003 209 Q CA 0.000 55.827 55.803 0.039 0.000 1.022 209 Q CB 0.000 28.775 28.738 0.061 0.000 1.108 210 c N 0.216 118.833 118.600 0.029 0.000 2.580 210 c HA 0.236 4.806 4.570 -0.000 0.000 0.371 210 c C 1.940 176.038 174.090 0.012 0.000 1.308 210 c CA -0.427 55.915 56.329 0.022 0.000 2.428 210 c CB 0.312 42.827 42.510 0.009 0.000 2.529 210 c HN 0.729 nan 8.230 nan 0.000 0.657 211 L N 0.790 122.015 121.223 0.004 0.000 2.162 211 L HA 0.116 4.456 4.340 -0.000 0.000 0.205 211 L C 1.006 177.873 176.870 -0.005 0.000 1.086 211 L CA 1.191 56.029 54.840 -0.003 0.000 0.778 211 L CB -0.006 42.048 42.059 -0.009 0.000 0.928 211 L HN 0.738 nan 8.230 nan 0.000 0.446 212 c N 0.926 119.521 118.600 -0.008 0.000 2.400 212 c HA 0.168 4.738 4.570 -0.000 0.000 0.457 212 c C 1.893 175.977 174.090 -0.009 0.000 1.020 212 c CA -0.555 55.767 56.329 -0.012 0.000 1.258 212 c CB -0.911 41.587 42.510 -0.021 0.000 1.532 212 c HN 0.471 nan 8.230 nan 0.000 0.537 213 V N 0.732 120.643 119.914 -0.006 0.000 2.374 213 V HA 0.121 4.241 4.120 -0.000 0.000 0.241 213 V C 0.757 176.849 176.094 -0.005 0.000 1.034 213 V CA 0.947 63.245 62.300 -0.004 0.000 1.037 213 V CB -0.347 31.476 31.823 -0.001 0.000 0.682 213 V HN 0.614 nan 8.190 nan 0.000 0.463 214 K N 2.857 123.254 120.400 -0.004 0.000 2.316 214 K HA 0.493 4.812 4.320 -0.000 0.000 0.267 214 K C 0.049 176.647 176.600 -0.004 0.000 1.025 214 K CA 0.114 56.399 56.287 -0.004 0.000 0.896 214 K CB 1.552 34.050 32.500 -0.002 0.000 1.124 214 K HN 0.670 nan 8.250 nan 0.000 0.451 215 T N -0.739 113.812 114.554 -0.005 0.000 2.884 215 T HA 0.572 4.922 4.350 -0.000 0.000 0.277 215 T C 0.282 174.983 174.700 0.001 0.000 0.976 215 T CA -0.557 61.541 62.100 -0.004 0.000 0.956 215 T CB 1.480 70.344 68.868 -0.008 0.000 1.113 215 T HN 0.577 nan 8.240 nan 0.000 0.554 216 T N -2.664 111.893 114.554 0.005 0.000 2.885 216 T HA 0.562 4.912 4.350 -0.000 0.000 0.322 216 T C -0.118 174.591 174.700 0.016 0.000 1.387 216 T CA -0.903 61.201 62.100 0.008 0.000 1.041 216 T CB 1.383 70.253 68.868 0.004 0.000 1.287 216 T HN 0.476 nan 8.240 nan 0.000 0.491 217 S N 0.177 115.886 115.700 0.016 0.000 2.819 217 S HA 0.131 4.601 4.470 -0.000 0.000 0.249 217 S C 0.508 175.115 174.600 0.011 0.000 1.030 217 S CA -0.378 57.836 58.200 0.024 0.000 1.052 217 S CB 0.231 63.448 63.200 0.028 0.000 1.017 217 S HN 0.633 nan 8.310 nan 0.000 0.576 218 Q N 2.477 122.279 119.800 0.002 0.000 3.170 218 Q HA 0.200 4.540 4.340 -0.000 0.000 0.346 218 Q C -0.130 175.857 176.000 -0.020 0.000 1.333 218 Q CA 0.020 55.816 55.803 -0.010 0.000 0.958 218 Q CB -0.150 28.581 28.738 -0.013 0.000 1.600 218 Q HN 0.470 nan 8.270 nan 0.000 0.482 219 V N -2.216 117.690 119.914 -0.013 0.000 2.709 219 V HA 0.567 4.687 4.120 -0.000 0.000 0.308 219 V C -0.513 175.570 176.094 -0.019 0.000 1.062 219 V CA -1.265 61.024 62.300 -0.020 0.000 0.901 219 V CB 2.238 34.068 31.823 0.011 0.000 1.003 219 V HN 0.247 nan 8.190 nan 0.000 0.425 220 R N 4.776 125.243 120.500 -0.055 0.000 2.220 220 R HA 0.339 4.679 4.340 -0.000 0.000 0.340 220 R C -1.893 174.459 176.300 0.087 0.000 1.076 220 R CA -1.493 54.599 56.100 -0.014 0.000 0.920 220 R CB 1.084 31.315 30.300 -0.115 0.000 1.062 220 R HN 0.580 nan 8.270 nan 0.000 0.469 221 P HA -0.271 nan 4.420 nan 0.000 0.220 221 P C 0.463 177.820 177.300 0.095 0.000 1.155 221 P CA 1.544 64.688 63.100 0.072 0.000 0.880 221 P CB 0.169 31.896 31.700 0.046 0.000 0.790 222 R N -2.299 118.277 120.500 0.126 0.000 2.293 222 R HA -0.119 4.220 4.340 -0.000 0.000 0.219 222 R C 1.399 177.732 176.300 0.055 0.000 1.091 222 R CA 0.977 57.134 56.100 0.094 0.000 1.004 222 R CB -0.812 29.548 30.300 0.100 0.000 0.865 222 R HN 0.454 nan 8.270 nan 0.000 0.469 223 H N -0.469 118.605 119.070 0.008 0.000 2.551 223 H HA 0.259 4.815 4.556 -0.000 0.000 0.271 223 H C 0.149 175.482 175.328 0.009 0.000 0.984 223 H CA -0.074 55.979 56.048 0.008 0.000 1.164 223 H CB 0.445 30.212 29.762 0.007 0.000 1.437 223 H HN -0.007 nan 8.280 nan 0.000 0.550 224 I N 1.794 122.427 120.570 0.105 0.000 2.352 224 I HA 0.016 4.186 4.170 -0.000 0.000 0.290 224 I C 1.139 177.276 176.117 0.034 0.000 1.036 224 I CA 0.071 61.410 61.300 0.066 0.000 1.336 224 I CB 1.511 39.547 38.000 0.061 0.000 1.407 224 I HN 0.257 nan 8.210 nan 0.000 0.497 225 T N 0.395 114.964 114.554 0.025 0.000 3.037 225 T HA 0.141 4.491 4.350 -0.000 0.000 0.251 225 T C 0.500 175.207 174.700 0.013 0.000 1.079 225 T CA 0.126 62.232 62.100 0.010 0.000 1.067 225 T CB 0.137 69.007 68.868 0.003 0.000 0.948 225 T HN 0.646 nan 8.240 nan 0.000 0.496 226 S N 0.046 115.757 115.700 0.019 0.000 2.578 226 S HA 0.659 5.129 4.470 -0.000 0.000 0.272 226 S C -1.972 172.643 174.600 0.023 0.000 1.145 226 S CA -1.127 57.084 58.200 0.019 0.000 0.835 226 S CB 1.764 64.971 63.200 0.012 0.000 1.104 226 S HN 0.399 nan 8.310 nan 0.000 0.458 227 L N 1.060 122.297 121.223 0.024 0.000 2.439 227 L HA 0.648 4.988 4.340 -0.000 0.000 0.270 227 L C -1.219 175.661 176.870 0.017 0.000 0.972 227 L CA -0.134 54.722 54.840 0.026 0.000 0.836 227 L CB 1.767 43.853 42.059 0.045 0.000 1.255 227 L HN 0.882 nan 8.230 nan 0.000 0.404 228 E N 4.583 124.787 120.200 0.007 0.000 2.151 228 E HA 0.487 4.836 4.350 -0.000 0.000 0.275 228 E C -1.177 175.417 176.600 -0.011 0.000 0.936 228 E CA -0.873 55.526 56.400 -0.001 0.000 0.777 228 E CB 2.418 32.115 29.700 -0.005 0.000 1.108 228 E HN 0.356 nan 8.360 nan 0.000 0.401 229 V N 5.183 125.092 119.914 -0.009 0.000 2.347 229 V HA 0.332 4.452 4.120 -0.000 0.000 0.280 229 V C -0.016 176.066 176.094 -0.020 0.000 1.021 229 V CA -0.512 61.774 62.300 -0.023 0.000 0.847 229 V CB 0.507 32.323 31.823 -0.012 0.000 0.990 229 V HN 0.603 nan 8.190 nan 0.000 0.444 230 I N 4.367 124.921 120.570 -0.027 0.000 2.377 230 I HA 0.420 4.590 4.170 -0.000 0.000 0.293 230 I C 0.321 176.427 176.117 -0.018 0.000 0.987 230 I CA -0.621 60.667 61.300 -0.019 0.000 1.185 230 I CB 1.618 39.607 38.000 -0.019 0.000 1.341 230 I HN 0.523 nan 8.210 nan 0.000 0.455 231 K N 4.581 124.976 120.400 -0.009 0.000 2.326 231 K HA 0.472 4.792 4.320 -0.000 0.000 0.275 231 K C -0.012 176.589 176.600 0.001 0.000 1.018 231 K CA -0.423 55.862 56.287 -0.005 0.000 0.962 231 K CB 0.954 33.455 32.500 0.001 0.000 0.953 231 K HN 0.745 nan 8.250 nan 0.000 0.475 232 A N 2.584 125.404 122.820 -0.000 0.000 2.511 232 A HA 0.399 4.719 4.320 -0.000 0.000 0.242 232 A C 0.373 177.968 177.584 0.018 0.000 1.069 232 A CA 0.602 52.643 52.037 0.006 0.000 0.763 232 A CB 0.234 19.234 19.000 -0.000 0.000 1.001 232 A HN 0.886 nan 8.150 nan 0.000 0.498 233 G N 0.675 109.496 108.800 0.035 0.000 2.975 233 G HA2 0.562 4.522 3.960 -0.000 0.000 0.291 233 G HA3 0.562 4.522 3.960 -0.000 0.000 0.291 233 G C -2.342 172.586 174.900 0.047 0.000 1.334 233 G CA -0.564 44.568 45.100 0.053 0.000 0.843 233 G HN 0.306 nan 8.290 nan 0.000 0.548 234 P HA -0.010 nan 4.420 nan 0.000 0.221 234 P C 0.491 177.628 177.300 -0.271 0.000 1.145 234 P CA 1.237 64.271 63.100 -0.111 0.000 0.795 234 P CB 0.079 31.696 31.700 -0.139 0.000 0.775 235 H N -3.604 115.462 119.070 -0.007 0.000 2.672 235 H HA 0.381 4.937 4.556 -0.000 0.000 0.277 235 H C -0.136 175.187 175.328 -0.009 0.000 1.074 235 H CA -0.345 55.699 56.048 -0.007 0.000 1.173 235 H CB -0.061 29.697 29.762 -0.007 0.000 1.558 235 H HN 0.048 nan 8.280 nan 0.000 0.539 236 c N 0.718 119.364 118.600 0.077 0.000 2.924 236 c HA 0.203 4.773 4.570 -0.000 0.000 0.400 236 c C -1.933 172.167 174.090 0.017 0.000 1.032 236 c CA -1.286 55.067 56.329 0.040 0.000 1.236 236 c CB 1.052 43.586 42.510 0.040 0.000 1.660 236 c HN 0.163 nan 8.230 nan 0.000 0.510 237 P HA 0.024 nan 4.420 nan 0.000 0.220 237 P C 0.559 177.857 177.300 -0.004 0.000 1.148 237 P CA 1.352 64.450 63.100 -0.003 0.000 0.803 237 P CB 0.238 31.934 31.700 -0.006 0.000 0.782 238 T N -1.852 112.699 114.554 -0.006 0.000 2.930 238 T HA 0.701 5.051 4.350 -0.000 0.000 0.290 238 T C -0.765 173.924 174.700 -0.018 0.000 1.052 238 T CA -1.038 61.054 62.100 -0.013 0.000 1.017 238 T CB 0.924 69.781 68.868 -0.018 0.000 1.137 238 T HN -0.104 nan 8.240 nan 0.000 0.511 239 A N 2.200 125.002 122.820 -0.030 0.000 2.386 239 A HA 0.580 4.900 4.320 -0.000 0.000 0.248 239 A C -0.147 177.403 177.584 -0.057 0.000 1.082 239 A CA -0.229 51.784 52.037 -0.040 0.000 0.789 239 A CB 0.156 19.126 19.000 -0.050 0.000 1.025 239 A HN 0.838 nan 8.150 nan 0.000 0.490 240 Q N -0.102 119.664 119.800 -0.056 0.000 2.377 240 Q HA 0.592 4.932 4.340 -0.000 0.000 0.271 240 Q C -1.783 174.169 176.000 -0.080 0.000 1.077 240 Q CA -0.834 54.932 55.803 -0.063 0.000 0.820 240 Q CB 2.143 30.859 28.738 -0.038 0.000 1.347 240 Q HN 0.470 nan 8.270 nan 0.000 0.444 241 L N 2.996 124.162 121.223 -0.095 0.000 2.318 241 L HA 0.490 4.830 4.340 -0.000 0.000 0.277 241 L C -0.990 175.850 176.870 -0.050 0.000 1.008 241 L CA -0.072 54.711 54.840 -0.096 0.000 0.846 241 L CB 1.313 43.269 42.059 -0.171 0.000 1.220 241 L HN 0.560 nan 8.230 nan 0.000 0.423 242 I N 3.204 123.757 120.570 -0.029 0.000 2.354 242 I HA 0.629 4.799 4.170 -0.000 0.000 0.286 242 I C 0.216 176.332 176.117 -0.000 0.000 1.007 242 I CA -0.509 60.783 61.300 -0.013 0.000 1.167 242 I CB 1.644 39.636 38.000 -0.012 0.000 1.320 242 I HN 0.636 nan 8.210 nan 0.000 0.458 243 A N 4.549 127.373 122.820 0.008 0.000 2.312 243 A HA 0.817 5.137 4.320 -0.000 0.000 0.328 243 A C -0.179 177.417 177.584 0.021 0.000 1.158 243 A CA -0.397 51.652 52.037 0.021 0.000 0.821 243 A CB 1.043 20.062 19.000 0.032 0.000 1.170 243 A HN 0.604 nan 8.150 nan 0.000 0.490 244 T N 2.518 117.086 114.554 0.024 0.000 2.797 244 T HA 0.546 4.896 4.350 -0.000 0.000 0.279 244 T C -0.081 174.640 174.700 0.035 0.000 0.991 244 T CA -0.117 61.998 62.100 0.024 0.000 0.979 244 T CB 0.624 69.502 68.868 0.016 0.000 0.943 244 T HN 0.465 nan 8.240 nan 0.000 0.444 245 L N 2.754 124.003 121.223 0.042 0.000 2.431 245 L HA 0.450 4.790 4.340 -0.000 0.000 0.260 245 L C 2.041 178.939 176.870 0.046 0.000 1.098 245 L CA -0.916 53.964 54.840 0.067 0.000 0.800 245 L CB 0.787 42.898 42.059 0.086 0.000 1.210 245 L HN 0.706 nan 8.230 nan 0.000 0.465 246 K N 0.049 120.474 120.400 0.041 0.000 2.152 246 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 246 K C 1.008 177.619 176.600 0.018 0.000 1.048 246 K CA 2.191 58.481 56.287 0.004 0.000 0.933 246 K CB -0.505 31.966 32.500 -0.048 0.000 0.721 246 K HN 0.623 nan 8.250 nan 0.000 0.447 247 N N 0.511 119.236 118.700 0.042 0.000 2.430 247 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 247 N C 1.157 176.681 175.510 0.023 0.000 1.032 247 N CA 0.606 53.678 53.050 0.036 0.000 0.893 247 N CB -0.119 38.397 38.487 0.049 0.000 0.957 247 N HN 0.601 nan 8.380 nan 0.000 0.442 248 G N 1.254 110.068 108.800 0.022 0.000 2.232 248 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.226 248 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.226 248 G C 0.224 175.134 174.900 0.016 0.000 0.996 248 G CA -0.141 44.968 45.100 0.015 0.000 0.626 248 G HN 0.411 nan 8.290 nan 0.000 0.509 249 R N 1.430 121.943 120.500 0.021 0.000 2.538 249 R HA 0.346 4.686 4.340 -0.000 0.000 0.282 249 R C -0.231 176.080 176.300 0.018 0.000 1.009 249 R CA 0.418 56.530 56.100 0.019 0.000 1.063 249 R CB 0.184 30.498 30.300 0.023 0.000 0.945 249 R HN 0.213 nan 8.270 nan 0.000 0.414 250 K N 6.630 127.037 120.400 0.012 0.000 2.244 250 K HA 0.384 4.704 4.320 -0.000 0.000 0.260 250 K C -0.289 176.315 176.600 0.007 0.000 0.951 250 K CA -0.635 55.658 56.287 0.010 0.000 0.826 250 K CB 1.471 33.974 32.500 0.005 0.000 1.108 250 K HN 0.574 nan 8.250 nan 0.000 0.433 251 I N -1.774 118.801 120.570 0.008 0.000 2.969 251 I HA 0.493 4.663 4.170 -0.000 0.000 0.307 251 I C -0.695 175.423 176.117 0.001 0.000 1.149 251 I CA -1.147 60.156 61.300 0.005 0.000 1.008 251 I CB 1.885 39.889 38.000 0.008 0.000 1.232 251 I HN 0.410 nan 8.210 nan 0.000 0.435 252 c N 3.912 122.510 118.600 -0.004 0.000 2.350 252 c HA 0.650 5.220 4.570 -0.000 0.000 0.348 252 c C 0.358 174.442 174.090 -0.010 0.000 1.260 252 c CA -0.398 55.924 56.329 -0.012 0.000 1.966 252 c CB 0.488 42.989 42.510 -0.016 0.000 2.380 252 c HN 0.511 nan 8.230 nan 0.000 0.535 253 L N 2.235 123.446 121.223 -0.020 0.000 2.344 253 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 253 L C 0.134 176.982 176.870 -0.037 0.000 1.035 253 L CA -0.343 54.492 54.840 -0.008 0.000 0.807 253 L CB 0.732 42.800 42.059 0.015 0.000 1.237 253 L HN 0.573 nan 8.230 nan 0.000 0.442 254 D N 1.669 122.069 120.400 -0.000 0.000 2.339 254 D HA 0.043 4.683 4.640 -0.000 0.000 0.256 254 D C 0.795 177.078 176.300 -0.028 0.000 1.214 254 D CA -0.181 53.817 54.000 -0.003 0.000 0.877 254 D CB 1.161 41.981 40.800 0.033 0.000 1.111 254 D HN 0.272 nan 8.370 nan 0.000 0.478 255 L N 3.395 124.555 121.223 -0.105 0.000 2.456 255 L HA -0.114 4.226 4.340 -0.000 0.000 0.224 255 L C 1.604 178.488 176.870 0.022 0.000 1.148 255 L CA 1.494 56.221 54.840 -0.188 0.000 0.825 255 L CB -0.524 41.440 42.059 -0.157 0.000 0.937 255 L HN 0.559 nan 8.230 nan 0.000 0.450 256 Q N -1.299 118.539 119.800 0.064 0.000 2.378 256 Q HA 0.254 4.594 4.340 -0.000 0.000 0.216 256 Q C 0.744 176.818 176.000 0.122 0.000 0.892 256 Q CA 0.098 55.958 55.803 0.095 0.000 0.931 256 Q CB 0.432 29.199 28.738 0.048 0.000 1.086 256 Q HN 0.375 nan 8.270 nan 0.000 0.528 257 A N 1.357 124.261 122.820 0.140 0.000 2.371 257 A HA 0.294 4.614 4.320 -0.000 0.000 0.257 257 A C -1.878 175.793 177.584 0.146 0.000 1.089 257 A CA -1.189 50.920 52.037 0.119 0.000 0.794 257 A CB 0.165 19.225 19.000 0.099 0.000 1.029 257 A HN -0.006 nan 8.150 nan 0.000 0.488 258 P HA -0.023 nan 4.420 nan 0.000 0.237 258 P C 1.403 178.650 177.300 -0.087 0.000 1.178 258 P CA 0.158 63.231 63.100 -0.046 0.000 0.766 258 P CB 0.170 31.848 31.700 -0.037 0.000 0.876 259 L N -0.410 120.816 121.223 0.005 0.000 1.970 259 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 259 L C 2.532 179.403 176.870 0.001 0.000 1.071 259 L CA 2.034 56.882 54.840 0.013 0.000 0.751 259 L CB -0.897 41.197 42.059 0.058 0.000 0.889 259 L HN 0.098 nan 8.230 nan 0.000 0.432 260 Y N -0.034 120.269 120.300 0.005 0.000 2.298 260 Y HA -0.260 4.290 4.550 -0.000 0.000 0.287 260 Y C 2.226 178.130 175.900 0.006 0.000 1.164 260 Y CA 1.263 59.367 58.100 0.006 0.000 1.229 260 Y CB -0.817 37.647 38.460 0.006 0.000 0.977 260 Y HN 0.084 nan 8.280 nan 0.000 0.538 261 K N 0.773 120.693 120.400 -0.800 0.000 2.032 261 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 261 K C 2.123 178.577 176.600 -0.243 0.000 1.048 261 K CA 2.003 57.910 56.287 -0.633 0.000 0.927 261 K CB -0.214 31.972 32.500 -0.524 0.000 0.712 261 K HN 0.331 nan 8.250 nan 0.000 0.441 262 K N 0.890 121.195 120.400 -0.158 0.000 2.365 262 K HA 0.067 4.387 4.320 -0.000 0.000 0.197 262 K C 1.873 178.453 176.600 -0.033 0.000 1.042 262 K CA 0.252 56.494 56.287 -0.075 0.000 0.987 262 K CB 0.211 32.678 32.500 -0.055 0.000 0.779 262 K HN 0.046 nan 8.250 nan 0.000 0.484 263 I N 1.210 121.771 120.570 -0.016 0.000 2.163 263 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 263 I C 2.322 178.460 176.117 0.034 0.000 1.081 263 I CA 1.073 62.391 61.300 0.030 0.000 1.353 263 I CB -0.214 37.830 38.000 0.074 0.000 1.054 263 I HN 0.249 nan 8.210 nan 0.000 0.407 264 I N 0.914 121.510 120.570 0.043 0.000 2.423 264 I HA -0.325 3.845 4.170 -0.000 0.000 0.254 264 I C 2.397 178.526 176.117 0.020 0.000 1.151 264 I CA 1.627 62.956 61.300 0.048 0.000 1.421 264 I CB -0.050 37.994 38.000 0.073 0.000 1.079 264 I HN 0.129 nan 8.210 nan 0.000 0.431 265 K N 1.639 122.039 120.400 -0.000 0.000 2.103 265 K HA -0.212 4.108 4.320 -0.000 0.000 0.204 265 K C 2.066 178.667 176.600 0.001 0.000 1.052 265 K CA 1.497 57.781 56.287 -0.005 0.000 0.945 265 K CB -0.177 32.312 32.500 -0.019 0.000 0.722 265 K HN 0.183 nan 8.250 nan 0.000 0.443 266 K N 0.579 120.982 120.400 0.005 0.000 2.057 266 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 266 K C 1.701 178.307 176.600 0.010 0.000 1.049 266 K CA 1.472 57.764 56.287 0.008 0.000 0.931 266 K CB -0.313 32.196 32.500 0.014 0.000 0.714 266 K HN 0.188 nan 8.250 nan 0.000 0.440 267 L N 0.410 121.642 121.223 0.015 0.000 2.201 267 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 267 L C 1.966 178.843 176.870 0.011 0.000 1.105 267 L CA 0.726 55.575 54.840 0.015 0.000 0.775 267 L CB -0.377 41.696 42.059 0.022 0.000 0.913 267 L HN 0.144 nan 8.230 nan 0.000 0.440 268 L N -0.345 120.884 121.223 0.010 0.000 2.622 268 L HA -0.046 4.294 4.340 -0.000 0.000 0.233 268 L C 0.283 177.156 176.870 0.004 0.000 1.156 268 L CA 0.097 54.942 54.840 0.008 0.000 0.866 268 L CB -0.283 41.781 42.059 0.007 0.000 0.980 268 L HN 0.227 nan 8.230 nan 0.000 0.448 269 E N 0.188 120.390 120.200 0.004 0.000 2.276 269 E HA -0.144 4.206 4.350 -0.000 0.000 0.222 269 E C 0.221 176.821 176.600 0.000 0.000 1.229 269 E CA 0.497 56.897 56.400 0.001 0.000 0.684 269 E CB -1.411 28.289 29.700 0.001 0.000 1.198 269 E HN 0.382 nan 8.360 nan 0.000 0.400 270 S N 0.000 115.700 115.700 0.000 0.000 0.000 270 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 270 S CA 0.000 58.199 58.200 -0.002 0.000 0.000 270 S CB 0.000 63.199 63.200 -0.001 0.000 0.000 270 S HN 0.000 nan 8.310 nan 0.000 0.000