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 3cve_1_C DATA FIRST_RESID 287 DATA SEQUENCE SHXKLQEVEI RNKDLEGQLS EXEQRLEKSQ SEQDAFRSNL KTLLEILDGK DATA SEQUENCE IFELTELRDN LAKLLE 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 287 S HA 0.000 nan 4.470 nan 0.000 0.327 287 S C 0.000 174.634 174.600 0.056 0.000 1.055 287 S CA 0.000 58.227 58.200 0.045 0.000 1.107 287 S CB 0.000 63.215 63.200 0.025 0.000 0.593 291 L N 2.644 123.818 121.223 -0.081 0.000 2.012 291 L HA 0.004 4.345 4.340 0.000 0.000 0.210 291 L C 2.267 179.068 176.870 -0.114 0.000 1.073 291 L CA 2.712 57.498 54.840 -0.090 0.000 0.748 291 L CB -0.756 41.245 42.059 -0.098 0.000 0.891 291 L HN 0.542 nan 8.230 nan 0.000 0.431 292 Q N -0.516 119.172 119.800 -0.185 0.000 2.045 292 Q HA -0.286 4.054 4.340 0.000 0.000 0.206 292 Q C 2.082 178.028 176.000 -0.091 0.000 0.991 292 Q CA 2.512 58.213 55.803 -0.171 0.000 0.851 292 Q CB -0.165 28.432 28.738 -0.236 0.000 0.911 292 Q HN 0.693 nan 8.270 nan 0.000 0.418 293 E N -0.705 119.452 120.200 -0.073 0.000 2.051 293 E HA -0.171 4.180 4.350 0.000 0.000 0.192 293 E C 2.047 178.625 176.600 -0.035 0.000 0.991 293 E CA 1.589 57.963 56.400 -0.043 0.000 0.799 293 E CB 0.062 29.743 29.700 -0.032 0.000 0.748 293 E HN 0.227 nan 8.360 nan 0.000 0.449 294 V N 1.309 121.201 119.914 -0.037 0.000 2.427 294 V HA -0.216 3.904 4.120 0.000 0.000 0.248 294 V C 1.983 178.061 176.094 -0.027 0.000 1.051 294 V CA 1.703 63.986 62.300 -0.028 0.000 1.048 294 V CB -0.480 31.328 31.823 -0.025 0.000 0.666 294 V HN 0.207 nan 8.190 nan 0.000 0.456 295 E N 0.136 120.314 120.200 -0.035 0.000 2.077 295 E HA -0.181 4.169 4.350 0.000 0.000 0.193 295 E C 2.193 178.778 176.600 -0.025 0.000 0.989 295 E CA 1.434 57.816 56.400 -0.030 0.000 0.800 295 E CB -0.208 29.470 29.700 -0.037 0.000 0.746 295 E HN 0.550 nan 8.360 nan 0.000 0.452 296 I N 0.718 121.271 120.570 -0.027 0.000 2.226 296 I HA -0.281 3.889 4.170 0.000 0.000 0.245 296 I C 2.574 178.682 176.117 -0.016 0.000 1.100 296 I CA 0.908 62.196 61.300 -0.020 0.000 1.374 296 I CB -0.088 37.899 38.000 -0.021 0.000 1.057 296 I HN 0.002 nan 8.210 nan 0.000 0.413 297 R N 1.515 122.005 120.500 -0.017 0.000 2.066 297 R HA -0.142 4.198 4.340 0.000 0.000 0.232 297 R C 1.930 178.223 176.300 -0.011 0.000 1.131 297 R CA 1.747 57.839 56.100 -0.013 0.000 0.955 297 R CB -0.578 29.714 30.300 -0.013 0.000 0.851 297 R HN 0.282 nan 8.270 nan 0.000 0.432 298 N N 0.667 119.360 118.700 -0.012 0.000 2.120 298 N HA -0.125 4.615 4.740 0.000 0.000 0.188 298 N C 1.380 176.884 175.510 -0.009 0.000 1.024 298 N CA 1.527 54.570 53.050 -0.010 0.000 0.852 298 N CB -0.131 38.349 38.487 -0.011 0.000 1.003 298 N HN 0.333 nan 8.380 nan 0.000 0.424 299 K N 0.434 120.828 120.400 -0.010 0.000 2.097 299 K HA -0.145 4.175 4.320 0.000 0.000 0.206 299 K C 1.497 178.093 176.600 -0.007 0.000 1.049 299 K CA 1.215 57.497 56.287 -0.008 0.000 0.933 299 K CB -0.126 32.369 32.500 -0.009 0.000 0.717 299 K HN 0.132 nan 8.250 nan 0.000 0.442 300 D N 1.259 121.654 120.400 -0.007 0.000 2.084 300 D HA -0.138 4.502 4.640 0.000 0.000 0.194 300 D C 1.837 178.133 176.300 -0.006 0.000 0.990 300 D CA 1.152 55.148 54.000 -0.006 0.000 0.826 300 D CB -0.137 40.659 40.800 -0.007 0.000 0.971 300 D HN 0.054 nan 8.370 nan 0.000 0.453 301 L N 0.324 121.543 121.223 -0.006 0.000 2.043 301 L HA -0.191 4.149 4.340 0.000 0.000 0.212 301 L C 2.555 179.422 176.870 -0.005 0.000 1.075 301 L CA 1.447 56.283 54.840 -0.005 0.000 0.752 301 L CB -0.491 41.565 42.059 -0.006 0.000 0.891 301 L HN 0.152 nan 8.230 nan 0.000 0.432 302 E N -0.188 120.009 120.200 -0.005 0.000 2.058 302 E HA -0.214 4.136 4.350 0.000 0.000 0.194 302 E C 2.187 178.785 176.600 -0.004 0.000 0.997 302 E CA 1.217 57.615 56.400 -0.004 0.000 0.801 302 E CB -0.341 29.357 29.700 -0.004 0.000 0.746 302 E HN 0.593 nan 8.360 nan 0.000 0.450 303 G N 0.655 109.452 108.800 -0.004 0.000 2.408 303 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 303 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 303 G C 1.376 176.274 174.900 -0.003 0.000 1.150 303 G CA 0.352 45.450 45.100 -0.003 0.000 0.776 303 G HN 0.176 nan 8.290 nan 0.000 0.542 304 Q N -0.571 119.227 119.800 -0.004 0.000 2.084 304 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 304 Q C 2.487 178.485 176.000 -0.003 0.000 0.978 304 Q CA 1.055 56.856 55.803 -0.004 0.000 0.844 304 Q CB -0.270 28.465 28.738 -0.004 0.000 0.898 304 Q HN 0.438 nan 8.270 nan 0.000 0.426 305 L N 0.526 121.747 121.223 -0.003 0.000 2.056 305 L HA -0.143 4.198 4.340 0.000 0.000 0.207 305 L C 2.456 179.324 176.870 -0.002 0.000 1.078 305 L CA 1.934 56.773 54.840 -0.003 0.000 0.749 305 L CB -0.796 41.262 42.059 -0.002 0.000 0.901 305 L HN 0.086 nan 8.230 nan 0.000 0.433 306 S N -0.777 114.921 115.700 -0.002 0.000 2.359 306 S HA -0.216 4.254 4.470 0.000 0.000 0.224 306 S C 1.232 175.831 174.600 -0.002 0.000 1.035 306 S CA 1.028 59.227 58.200 -0.002 0.000 1.018 306 S CB -0.435 62.764 63.200 -0.002 0.000 0.876 306 S HN 0.646 nan 8.310 nan 0.000 0.448 310 Q N 1.471 121.271 119.800 -0.001 0.000 2.096 310 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 310 Q C 2.174 178.173 176.000 -0.002 0.000 0.982 310 Q CA 1.657 57.459 55.803 -0.001 0.000 0.850 310 Q CB -0.051 28.686 28.738 -0.002 0.000 0.901 310 Q HN 0.082 nan 8.270 nan 0.000 0.422 311 R N 0.409 120.907 120.500 -0.003 0.000 2.083 311 R HA -0.204 4.136 4.340 0.000 0.000 0.237 311 R C 2.259 178.557 176.300 -0.003 0.000 1.137 311 R CA 1.374 57.472 56.100 -0.004 0.000 0.951 311 R CB -0.313 29.984 30.300 -0.005 0.000 0.851 311 R HN 0.220 nan 8.270 nan 0.000 0.434 312 L N 1.463 122.685 121.223 -0.001 0.000 2.017 312 L HA -0.149 4.191 4.340 0.000 0.000 0.208 312 L C 1.806 178.677 176.870 0.002 0.000 1.073 312 L CA 1.875 56.715 54.840 0.000 0.000 0.745 312 L CB -0.378 41.682 42.059 0.001 0.000 0.894 312 L HN 0.237 nan 8.230 nan 0.000 0.432 313 E N -0.469 119.732 120.200 0.002 0.000 2.085 313 E HA -0.302 4.048 4.350 0.000 0.000 0.194 313 E C 2.149 178.751 176.600 0.004 0.000 0.994 313 E CA 1.489 57.891 56.400 0.004 0.000 0.801 313 E CB -0.233 29.469 29.700 0.003 0.000 0.743 313 E HN 0.481 nan 8.360 nan 0.000 0.453 314 K N 0.848 121.248 120.400 0.001 0.000 2.032 314 K HA -0.181 4.139 4.320 0.000 0.000 0.209 314 K C 2.426 179.026 176.600 -0.001 0.000 1.048 314 K CA 1.568 57.855 56.287 -0.001 0.000 0.927 314 K CB -0.173 32.325 32.500 -0.004 0.000 0.712 314 K HN -0.041 nan 8.250 nan 0.000 0.441 315 S N 0.430 116.129 115.700 -0.003 0.000 2.359 315 S HA -0.182 4.288 4.470 0.000 0.000 0.224 315 S C 1.936 176.539 174.600 0.006 0.000 1.035 315 S CA 1.464 59.661 58.200 -0.005 0.000 1.018 315 S CB -0.161 63.035 63.200 -0.005 0.000 0.876 315 S HN 0.418 nan 8.310 nan 0.000 0.448 316 Q N 0.137 119.943 119.800 0.011 0.000 2.172 316 Q HA -0.004 4.336 4.340 0.000 0.000 0.200 316 Q C 2.470 178.485 176.000 0.025 0.000 0.964 316 Q CA 1.411 57.225 55.803 0.019 0.000 0.855 316 Q CB -0.188 28.560 28.738 0.016 0.000 0.918 316 Q HN 0.494 nan 8.270 nan 0.000 0.444 317 S N 1.123 116.834 115.700 0.020 0.000 2.355 317 S HA -0.159 4.311 4.470 0.000 0.000 0.222 317 S C 1.713 176.333 174.600 0.032 0.000 1.031 317 S CA 1.153 59.367 58.200 0.023 0.000 0.993 317 S CB -0.124 63.084 63.200 0.015 0.000 0.859 317 S HN 0.365 nan 8.310 nan 0.000 0.453 318 E N 0.694 120.908 120.200 0.023 0.000 2.085 318 E HA -0.254 4.097 4.350 0.000 0.000 0.194 318 E C 2.258 178.896 176.600 0.065 0.000 0.994 318 E CA 1.316 57.730 56.400 0.023 0.000 0.801 318 E CB -0.163 29.529 29.700 -0.014 0.000 0.743 318 E HN 0.286 nan 8.360 nan 0.000 0.453 319 Q N 1.169 121.010 119.800 0.068 0.000 2.119 319 Q HA -0.174 4.166 4.340 0.000 0.000 0.201 319 Q C 1.371 177.464 176.000 0.155 0.000 0.972 319 Q CA 1.660 57.545 55.803 0.137 0.000 0.847 319 Q CB -0.087 28.711 28.738 0.099 0.000 0.903 319 Q HN 0.160 nan 8.270 nan 0.000 0.433 320 D N -0.288 120.166 120.400 0.091 0.000 2.117 320 D HA -0.124 4.516 4.640 0.000 0.000 0.197 320 D C 1.558 177.901 176.300 0.073 0.000 0.987 320 D CA 1.578 55.618 54.000 0.065 0.000 0.829 320 D CB -0.331 40.495 40.800 0.042 0.000 0.961 320 D HN 0.413 nan 8.370 nan 0.000 0.460 321 A N 0.138 123.012 122.820 0.091 0.000 1.929 321 A HA -0.129 4.191 4.320 0.000 0.000 0.216 321 A C 2.048 179.720 177.584 0.147 0.000 1.176 321 A CA 0.679 52.771 52.037 0.092 0.000 0.628 321 A CB -0.828 18.220 19.000 0.080 0.000 0.816 321 A HN 0.190 nan 8.150 nan 0.000 0.444 322 F N 1.061 121.011 119.950 0.000 0.000 2.069 322 F HA -0.166 4.361 4.527 0.000 0.000 0.298 322 F C 2.409 178.208 175.800 -0.000 0.000 1.113 322 F CA 1.788 59.788 58.000 -0.000 0.000 1.214 322 F CB -0.445 38.555 39.000 -0.001 0.000 0.978 322 F HN 0.138 nan 8.300 nan 0.000 0.474 323 R N -0.002 120.491 120.500 -0.011 0.000 2.073 323 R HA -0.163 4.178 4.340 0.000 0.000 0.234 323 R C 2.569 178.814 176.300 -0.093 0.000 1.134 323 R CA 1.820 57.851 56.100 -0.114 0.000 0.952 323 R CB -0.979 29.301 30.300 -0.034 0.000 0.850 323 R HN 0.471 nan 8.270 nan 0.000 0.433 324 S N 1.152 116.834 115.700 -0.031 0.000 2.370 324 S HA -0.157 4.313 4.470 0.000 0.000 0.226 324 S C 1.703 176.282 174.600 -0.035 0.000 1.033 324 S CA 1.401 59.587 58.200 -0.023 0.000 1.011 324 S CB -0.337 62.864 63.200 0.002 0.000 0.852 324 S HN 0.266 nan 8.310 nan 0.000 0.457 325 N N 1.708 120.388 118.700 -0.034 0.000 2.244 325 N HA 0.124 4.864 4.740 0.000 0.000 0.183 325 N C 1.711 177.172 175.510 -0.081 0.000 1.016 325 N CA 1.144 54.175 53.050 -0.031 0.000 0.866 325 N CB -0.537 37.959 38.487 0.015 0.000 0.980 325 N HN 0.457 nan 8.380 nan 0.000 0.430 326 L N 0.898 122.022 121.223 -0.165 0.000 2.156 326 L HA -0.062 4.278 4.340 0.000 0.000 0.208 326 L C 2.036 178.836 176.870 -0.116 0.000 1.095 326 L CA 0.921 55.649 54.840 -0.188 0.000 0.770 326 L CB -0.142 41.722 42.059 -0.324 0.000 0.914 326 L HN 0.043 nan 8.230 nan 0.000 0.439 327 K N -0.579 119.766 120.400 -0.092 0.000 2.097 327 K HA -0.111 4.209 4.320 0.000 0.000 0.206 327 K C 2.068 178.643 176.600 -0.041 0.000 1.049 327 K CA 1.640 57.892 56.287 -0.059 0.000 0.933 327 K CB -0.306 32.168 32.500 -0.043 0.000 0.717 327 K HN 0.203 nan 8.250 nan 0.000 0.442 328 T N 1.914 116.447 114.554 -0.036 0.000 2.708 328 T HA -0.106 4.244 4.350 0.000 0.000 0.266 328 T C 1.747 176.433 174.700 -0.024 0.000 1.037 328 T CA 1.034 63.122 62.100 -0.021 0.000 1.146 328 T CB -0.224 68.635 68.868 -0.015 0.000 0.865 328 T HN 0.107 nan 8.240 nan 0.000 0.435 329 L N 0.481 121.682 121.223 -0.037 0.000 2.043 329 L HA -0.128 4.213 4.340 0.000 0.000 0.212 329 L C 2.521 179.366 176.870 -0.041 0.000 1.075 329 L CA 1.093 55.910 54.840 -0.038 0.000 0.752 329 L CB -0.682 41.347 42.059 -0.050 0.000 0.891 329 L HN 0.269 nan 8.230 nan 0.000 0.432 330 L N -0.043 121.151 121.223 -0.049 0.000 2.056 330 L HA -0.186 4.154 4.340 0.000 0.000 0.207 330 L C 2.329 179.176 176.870 -0.038 0.000 1.078 330 L CA 1.741 56.552 54.840 -0.049 0.000 0.749 330 L CB -0.492 41.536 42.059 -0.052 0.000 0.901 330 L HN 0.186 nan 8.230 nan 0.000 0.433 331 E N -0.382 119.806 120.200 -0.021 0.000 2.106 331 E HA -0.190 4.160 4.350 0.000 0.000 0.192 331 E C 2.253 178.859 176.600 0.010 0.000 0.984 331 E CA 1.549 57.950 56.400 0.002 0.000 0.806 331 E CB -0.197 29.511 29.700 0.012 0.000 0.750 331 E HN 0.572 nan 8.360 nan 0.000 0.458 332 I N 0.864 121.434 120.570 0.000 0.000 2.226 332 I HA -0.257 3.913 4.170 0.000 0.000 0.245 332 I C 2.430 178.538 176.117 -0.015 0.000 1.100 332 I CA 0.521 61.823 61.300 0.003 0.000 1.374 332 I CB -0.172 37.827 38.000 -0.002 0.000 1.057 332 I HN 0.154 nan 8.210 nan 0.000 0.413 333 L N 0.930 122.131 121.223 -0.037 0.000 2.079 333 L HA -0.243 4.097 4.340 0.000 0.000 0.210 333 L C 1.946 178.747 176.870 -0.115 0.000 1.081 333 L CA 1.986 56.788 54.840 -0.064 0.000 0.752 333 L CB -0.891 41.128 42.059 -0.066 0.000 0.896 333 L HN 0.189 nan 8.230 nan 0.000 0.433 334 D N -0.173 120.151 120.400 -0.128 0.000 2.116 334 D HA -0.174 4.466 4.640 0.000 0.000 0.193 334 D C 2.123 178.236 176.300 -0.311 0.000 0.998 334 D CA 1.558 55.394 54.000 -0.272 0.000 0.836 334 D CB -0.622 40.113 40.800 -0.108 0.000 0.951 334 D HN 0.527 nan 8.370 nan 0.000 0.449 335 G N 1.233 110.037 108.800 0.007 0.000 2.421 335 G HA2 -0.249 3.712 3.960 0.000 0.000 0.216 335 G HA3 -0.249 3.712 3.960 0.000 0.000 0.216 335 G C 1.639 176.588 174.900 0.083 0.000 1.171 335 G CA 0.661 45.864 45.100 0.172 0.000 0.775 335 G HN 0.155 nan 8.290 nan 0.000 0.543 336 K N 0.503 120.902 120.400 -0.003 0.000 2.097 336 K HA 0.060 4.380 4.320 0.000 0.000 0.206 336 K C 2.401 178.977 176.600 -0.041 0.000 1.049 336 K CA 0.568 56.849 56.287 -0.010 0.000 0.933 336 K CB -0.580 31.906 32.500 -0.022 0.000 0.717 336 K HN 0.423 nan 8.250 nan 0.000 0.442 337 I N 0.327 120.815 120.570 -0.137 0.000 2.179 337 I HA -0.265 3.905 4.170 0.000 0.000 0.242 337 I C 2.041 178.078 176.117 -0.132 0.000 1.088 337 I CA 1.196 62.386 61.300 -0.184 0.000 1.357 337 I CB -0.385 37.438 38.000 -0.295 0.000 1.051 337 I HN -0.081 nan 8.210 nan 0.000 0.409 338 F N 1.238 121.185 119.950 -0.005 0.000 2.120 338 F HA -0.234 4.293 4.527 -0.000 0.000 0.300 338 F C 2.518 178.315 175.800 -0.004 0.000 1.095 338 F CA 1.495 59.493 58.000 -0.004 0.000 1.249 338 F CB -0.945 38.052 39.000 -0.004 0.000 0.995 338 F HN 0.099 nan 8.300 nan 0.000 0.480 339 E N 0.169 120.477 120.200 0.180 0.000 2.072 339 E HA -0.163 4.187 4.350 0.000 0.000 0.191 339 E C 2.311 178.948 176.600 0.062 0.000 0.985 339 E CA 0.986 57.447 56.400 0.102 0.000 0.801 339 E CB -0.366 29.379 29.700 0.074 0.000 0.750 339 E HN 0.361 nan 8.360 nan 0.000 0.452 340 L N 0.598 121.845 121.223 0.039 0.000 2.083 340 L HA -0.183 4.157 4.340 0.000 0.000 0.209 340 L C 2.500 179.387 176.870 0.029 0.000 1.083 340 L CA 1.183 56.036 54.840 0.021 0.000 0.752 340 L CB -0.513 41.545 42.059 -0.001 0.000 0.899 340 L HN 0.181 nan 8.230 nan 0.000 0.433 341 T N -1.027 113.554 114.554 0.045 0.000 2.720 341 T HA -0.262 4.088 4.350 0.000 0.000 0.268 341 T C 1.759 176.491 174.700 0.053 0.000 1.037 341 T CA 1.660 63.792 62.100 0.053 0.000 1.144 341 T CB -0.148 68.773 68.868 0.088 0.000 0.864 341 T HN 0.418 nan 8.240 nan 0.000 0.444 342 E N 0.478 120.716 120.200 0.063 0.000 2.077 342 E HA -0.137 4.213 4.350 0.000 0.000 0.193 342 E C 2.216 178.834 176.600 0.030 0.000 0.989 342 E CA 0.835 57.261 56.400 0.045 0.000 0.800 342 E CB -0.204 29.524 29.700 0.046 0.000 0.746 342 E HN 0.321 nan 8.360 nan 0.000 0.452 343 L N 1.735 122.976 121.223 0.029 0.000 2.012 343 L HA -0.216 4.125 4.340 0.000 0.000 0.210 343 L C 2.545 179.424 176.870 0.016 0.000 1.073 343 L CA 2.442 57.293 54.840 0.020 0.000 0.748 343 L CB -0.550 41.520 42.059 0.017 0.000 0.891 343 L HN 0.128 nan 8.230 nan 0.000 0.431 344 R N -0.675 119.835 120.500 0.017 0.000 2.096 344 R HA -0.139 4.201 4.340 0.000 0.000 0.235 344 R C 1.688 177.996 176.300 0.014 0.000 1.127 344 R CA 1.888 57.996 56.100 0.013 0.000 0.968 344 R CB -1.661 28.646 30.300 0.012 0.000 0.861 344 R HN 0.341 nan 8.270 nan 0.000 0.440 345 D N 0.372 120.783 120.400 0.018 0.000 2.144 345 D HA -0.103 4.537 4.640 0.000 0.000 0.199 345 D C 1.226 177.533 176.300 0.012 0.000 0.984 345 D CA 1.067 55.076 54.000 0.015 0.000 0.834 345 D CB -0.329 40.482 40.800 0.019 0.000 0.955 345 D HN 0.293 nan 8.370 nan 0.000 0.465 346 N N 0.391 119.098 118.700 0.012 0.000 2.188 346 N HA -0.095 4.646 4.740 0.000 0.000 0.184 346 N C 1.829 177.344 175.510 0.007 0.000 1.018 346 N CA 0.219 53.274 53.050 0.009 0.000 0.858 346 N CB -0.334 38.158 38.487 0.009 0.000 0.989 346 N HN 0.154 nan 8.380 nan 0.000 0.426 347 L N 1.318 122.546 121.223 0.008 0.000 2.017 347 L HA 0.001 4.341 4.340 0.000 0.000 0.208 347 L C 2.093 178.966 176.870 0.006 0.000 1.073 347 L CA 1.519 56.363 54.840 0.006 0.000 0.745 347 L CB -1.094 40.969 42.059 0.006 0.000 0.894 347 L HN 0.115 nan 8.230 nan 0.000 0.432 348 A N -0.404 122.420 122.820 0.006 0.000 1.883 348 A HA -0.275 4.045 4.320 0.000 0.000 0.217 348 A C 2.311 179.898 177.584 0.005 0.000 1.186 348 A CA 2.192 54.232 52.037 0.006 0.000 0.624 348 A CB -0.587 18.417 19.000 0.007 0.000 0.822 348 A HN 0.537 nan 8.150 nan 0.000 0.444 349 K N -0.999 119.404 120.400 0.005 0.000 2.044 349 K HA -0.169 4.152 4.320 0.000 0.000 0.210 349 K C 1.930 178.532 176.600 0.004 0.000 1.049 349 K CA 1.524 57.813 56.287 0.004 0.000 0.927 349 K CB -0.448 32.054 32.500 0.004 0.000 0.713 349 K HN 0.401 nan 8.250 nan 0.000 0.443 350 L N 1.298 122.523 121.223 0.004 0.000 2.083 350 L HA -0.130 4.211 4.340 0.000 0.000 0.209 350 L C 1.842 178.714 176.870 0.003 0.000 1.083 350 L CA 1.529 56.371 54.840 0.003 0.000 0.752 350 L CB -0.143 41.918 42.059 0.003 0.000 0.899 350 L HN 0.134 nan 8.230 nan 0.000 0.433 351 L N -1.146 120.078 121.223 0.003 0.000 2.341 351 L HA 0.039 4.379 4.340 0.000 0.000 0.214 351 L C 1.003 177.875 176.870 0.002 0.000 1.115 351 L CA -0.079 54.762 54.840 0.003 0.000 0.820 351 L CB -0.358 41.703 42.059 0.003 0.000 0.944 351 L HN 0.218 nan 8.230 nan 0.000 0.452 352 E N 0.000 120.202 120.200 0.003 0.000 2.725 352 E HA 0.000 4.350 4.350 0.000 0.000 0.291 352 E CA 0.000 56.401 56.400 0.002 0.000 0.976 352 E CB 0.000 29.702 29.700 0.003 0.000 0.812 352 E HN 0.000 nan 8.360 nan 0.000 0.440