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_B 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 0.000 174.521 174.600 -0.132 0.000 1.055 287 S CA 0.000 58.124 58.200 -0.126 0.000 1.107 287 S CB 0.000 63.062 63.200 -0.230 0.000 0.593 291 L N 2.665 123.886 121.223 -0.003 0.000 2.046 291 L HA 0.050 4.390 4.340 0.000 0.000 0.208 291 L C 2.333 179.210 176.870 0.012 0.000 1.077 291 L CA 2.664 57.502 54.840 -0.003 0.000 0.747 291 L CB -0.619 41.432 42.059 -0.013 0.000 0.896 291 L HN 0.563 nan 8.230 nan 0.000 0.432 292 Q N -0.552 119.263 119.800 0.026 0.000 2.050 292 Q HA -0.259 4.082 4.340 0.000 0.000 0.202 292 Q C 2.035 178.044 176.000 0.016 0.000 0.980 292 Q CA 2.191 58.009 55.803 0.025 0.000 0.840 292 Q CB -0.173 28.585 28.738 0.034 0.000 0.898 292 Q HN 0.663 nan 8.270 nan 0.000 0.424 293 E N -0.201 120.008 120.200 0.014 0.000 2.058 293 E HA -0.201 4.149 4.350 0.000 0.000 0.194 293 E C 2.119 178.723 176.600 0.006 0.000 0.997 293 E CA 1.841 58.247 56.400 0.009 0.000 0.801 293 E CB -0.153 29.552 29.700 0.009 0.000 0.746 293 E HN 0.504 nan 8.360 nan 0.000 0.450 294 V N -0.831 119.086 119.914 0.004 0.000 2.548 294 V HA -0.172 3.948 4.120 0.000 0.000 0.249 294 V C 1.784 177.879 176.094 0.002 0.000 1.055 294 V CA 1.581 63.882 62.300 0.002 0.000 1.065 294 V CB -0.456 31.366 31.823 -0.001 0.000 0.681 294 V HN 0.108 nan 8.190 nan 0.000 0.462 295 E N 0.729 120.931 120.200 0.004 0.000 2.072 295 E HA -0.083 4.267 4.350 0.000 0.000 0.191 295 E C 2.226 178.829 176.600 0.005 0.000 0.985 295 E CA 1.789 58.192 56.400 0.005 0.000 0.801 295 E CB -0.276 29.428 29.700 0.007 0.000 0.750 295 E HN 0.651 nan 8.360 nan 0.000 0.452 296 I N 0.865 121.438 120.570 0.006 0.000 2.163 296 I HA -0.291 3.879 4.170 0.000 0.000 0.243 296 I C 2.639 178.758 176.117 0.003 0.000 1.085 296 I CA 1.033 62.336 61.300 0.005 0.000 1.347 296 I CB -0.246 37.758 38.000 0.006 0.000 1.044 296 I HN 0.017 nan 8.210 nan 0.000 0.408 297 R N 1.773 122.275 120.500 0.003 0.000 2.091 297 R HA -0.221 4.119 4.340 0.000 0.000 0.238 297 R C 2.041 178.341 176.300 0.001 0.000 1.136 297 R CA 1.976 58.077 56.100 0.002 0.000 0.959 297 R CB -0.818 29.483 30.300 0.001 0.000 0.856 297 R HN 0.425 nan 8.270 nan 0.000 0.437 298 N N -0.076 118.625 118.700 0.001 0.000 2.120 298 N HA -0.171 4.569 4.740 0.000 0.000 0.188 298 N C 1.019 176.530 175.510 0.001 0.000 1.024 298 N CA 1.236 54.286 53.050 0.001 0.000 0.852 298 N CB 0.055 38.542 38.487 0.001 0.000 1.003 298 N HN 0.126 nan 8.380 nan 0.000 0.424 299 K N 1.274 121.675 120.400 0.002 0.000 2.103 299 K HA -0.147 4.174 4.320 0.000 0.000 0.207 299 K C 1.618 178.219 176.600 0.001 0.000 1.048 299 K CA 0.914 57.203 56.287 0.002 0.000 0.930 299 K CB -0.780 31.722 32.500 0.002 0.000 0.716 299 K HN 0.351 nan 8.250 nan 0.000 0.444 300 D N 1.060 121.461 120.400 0.001 0.000 2.092 300 D HA -0.129 4.511 4.640 0.000 0.000 0.193 300 D C 2.056 178.356 176.300 0.000 0.000 0.994 300 D CA 1.107 55.107 54.000 0.001 0.000 0.828 300 D CB -0.159 40.642 40.800 0.001 0.000 0.963 300 D HN 0.073 nan 8.370 nan 0.000 0.450 301 L N 0.485 121.708 121.223 0.000 0.000 2.046 301 L HA -0.133 4.207 4.340 0.000 0.000 0.208 301 L C 2.591 179.460 176.870 -0.000 0.000 1.077 301 L CA 1.106 55.946 54.840 -0.000 0.000 0.747 301 L CB -0.452 41.606 42.059 -0.000 0.000 0.896 301 L HN 0.070 nan 8.230 nan 0.000 0.432 302 E N 0.237 120.437 120.200 0.000 0.000 2.077 302 E HA -0.172 4.178 4.350 0.000 0.000 0.193 302 E C 2.185 178.785 176.600 0.000 0.000 0.989 302 E CA 1.407 57.807 56.400 0.000 0.000 0.800 302 E CB -0.374 29.326 29.700 0.000 0.000 0.746 302 E HN 0.561 nan 8.360 nan 0.000 0.452 303 G N 1.351 110.151 108.800 0.000 0.000 2.421 303 G HA2 -0.298 3.662 3.960 0.000 0.000 0.216 303 G HA3 -0.298 3.662 3.960 0.000 0.000 0.216 303 G C 1.546 176.446 174.900 -0.001 0.000 1.171 303 G CA 0.617 45.717 45.100 -0.000 0.000 0.775 303 G HN 0.237 nan 8.290 nan 0.000 0.543 304 Q N -0.599 119.201 119.800 -0.001 0.000 2.112 304 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 304 Q C 2.522 178.522 176.000 -0.001 0.000 0.987 304 Q CA 1.284 57.086 55.803 -0.001 0.000 0.858 304 Q CB -0.311 28.427 28.738 -0.001 0.000 0.905 304 Q HN 0.408 nan 8.270 nan 0.000 0.420 305 L N 0.362 121.585 121.223 -0.001 0.000 2.012 305 L HA -0.212 4.128 4.340 0.000 0.000 0.210 305 L C 2.433 179.303 176.870 -0.001 0.000 1.073 305 L CA 2.082 56.922 54.840 -0.001 0.000 0.748 305 L CB -0.860 41.199 42.059 -0.001 0.000 0.891 305 L HN 0.103 nan 8.230 nan 0.000 0.431 306 S N -1.047 114.653 115.700 -0.001 0.000 2.370 306 S HA -0.152 4.318 4.470 0.000 0.000 0.226 306 S C 1.078 175.677 174.600 -0.001 0.000 1.033 306 S CA 0.706 58.906 58.200 -0.000 0.000 1.011 306 S CB -0.388 62.812 63.200 -0.000 0.000 0.852 306 S HN 0.581 nan 8.310 nan 0.000 0.457 310 Q N 1.270 121.070 119.800 -0.001 0.000 2.079 310 Q HA 0.017 4.357 4.340 0.000 0.000 0.200 310 Q C 2.049 178.048 176.000 -0.001 0.000 0.974 310 Q CA 1.182 56.985 55.803 -0.001 0.000 0.840 310 Q CB 0.049 28.787 28.738 -0.001 0.000 0.898 310 Q HN 0.109 nan 8.270 nan 0.000 0.430 311 R N 0.280 120.779 120.500 -0.003 0.000 2.081 311 R HA -0.104 4.237 4.340 0.000 0.000 0.235 311 R C 2.306 178.603 176.300 -0.004 0.000 1.131 311 R CA 0.985 57.083 56.100 -0.004 0.000 0.960 311 R CB -0.298 29.998 30.300 -0.006 0.000 0.856 311 R HN 0.215 nan 8.270 nan 0.000 0.436 312 L N 0.734 121.955 121.223 -0.003 0.000 2.046 312 L HA -0.180 4.160 4.340 0.000 0.000 0.208 312 L C 2.494 179.363 176.870 -0.001 0.000 1.077 312 L CA 1.192 56.031 54.840 -0.003 0.000 0.747 312 L CB -0.302 41.756 42.059 -0.002 0.000 0.896 312 L HN 0.154 nan 8.230 nan 0.000 0.432 313 E N 0.328 120.528 120.200 0.000 0.000 2.051 313 E HA -0.225 4.125 4.350 0.000 0.000 0.192 313 E C 2.176 178.778 176.600 0.003 0.000 0.991 313 E CA 1.255 57.656 56.400 0.002 0.000 0.799 313 E CB -0.091 29.610 29.700 0.002 0.000 0.748 313 E HN 0.478 nan 8.360 nan 0.000 0.449 314 K N 0.419 120.820 120.400 0.001 0.000 2.057 314 K HA -0.058 4.262 4.320 0.000 0.000 0.206 314 K C 2.403 179.003 176.600 0.000 0.000 1.050 314 K CA 1.108 57.396 56.287 0.002 0.000 0.935 314 K CB -0.222 32.278 32.500 -0.000 0.000 0.715 314 K HN -0.058 nan 8.250 nan 0.000 0.439 315 S N 1.124 116.822 115.700 -0.004 0.000 2.356 315 S HA -0.191 4.280 4.470 0.000 0.000 0.223 315 S C 1.989 176.587 174.600 -0.002 0.000 1.032 315 S CA 1.331 59.525 58.200 -0.009 0.000 1.005 315 S CB -0.028 63.164 63.200 -0.013 0.000 0.867 315 S HN 0.248 nan 8.310 nan 0.000 0.449 316 Q N 0.249 120.051 119.800 0.003 0.000 2.084 316 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 316 Q C 2.523 178.534 176.000 0.018 0.000 0.978 316 Q CA 1.683 57.492 55.803 0.009 0.000 0.844 316 Q CB -0.259 28.484 28.738 0.008 0.000 0.898 316 Q HN 0.460 nan 8.270 nan 0.000 0.426 317 S N 0.584 116.293 115.700 0.016 0.000 2.348 317 S HA -0.190 4.280 4.470 0.000 0.000 0.221 317 S C 1.677 176.299 174.600 0.035 0.000 1.033 317 S CA 1.362 59.575 58.200 0.023 0.000 1.010 317 S CB -0.148 63.062 63.200 0.017 0.000 0.891 317 S HN 0.370 nan 8.310 nan 0.000 0.442 318 E N 0.820 121.038 120.200 0.030 0.000 2.085 318 E HA -0.209 4.142 4.350 0.000 0.000 0.194 318 E C 2.344 178.988 176.600 0.074 0.000 0.994 318 E CA 1.139 57.564 56.400 0.043 0.000 0.801 318 E CB -0.180 29.528 29.700 0.012 0.000 0.743 318 E HN 0.583 nan 8.360 nan 0.000 0.453 319 Q N 0.537 120.365 119.800 0.048 0.000 2.079 319 Q HA -0.160 4.181 4.340 0.000 0.000 0.200 319 Q C 1.729 177.805 176.000 0.127 0.000 0.974 319 Q CA 1.186 57.033 55.803 0.074 0.000 0.840 319 Q CB 0.025 28.779 28.738 0.027 0.000 0.898 319 Q HN 0.243 nan 8.270 nan 0.000 0.430 320 D N 0.727 121.176 120.400 0.081 0.000 2.117 320 D HA -0.134 4.506 4.640 0.000 0.000 0.197 320 D C 1.772 178.117 176.300 0.076 0.000 0.987 320 D CA 1.409 55.450 54.000 0.068 0.000 0.829 320 D CB -0.224 40.600 40.800 0.041 0.000 0.961 320 D HN 0.258 nan 8.370 nan 0.000 0.460 321 A N 0.249 123.120 122.820 0.086 0.000 1.898 321 A HA -0.141 4.180 4.320 0.000 0.000 0.216 321 A C 2.110 179.750 177.584 0.094 0.000 1.181 321 A CA 0.884 52.965 52.037 0.074 0.000 0.620 321 A CB -0.982 18.061 19.000 0.072 0.000 0.819 321 A HN 0.233 nan 8.150 nan 0.000 0.442 322 F N 0.493 120.443 119.950 0.000 0.000 2.095 322 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 322 F C 2.378 178.178 175.800 0.000 0.000 1.104 322 F CA 2.125 60.125 58.000 0.000 0.000 1.232 322 F CB -0.225 38.776 39.000 0.001 0.000 0.987 322 F HN 0.194 nan 8.300 nan 0.000 0.475 323 R N -0.213 120.357 120.500 0.116 0.000 2.073 323 R HA -0.146 4.194 4.340 0.000 0.000 0.234 323 R C 2.399 178.666 176.300 -0.056 0.000 1.134 323 R CA 1.841 57.954 56.100 0.021 0.000 0.952 323 R CB -0.527 29.817 30.300 0.073 0.000 0.850 323 R HN 0.268 nan 8.270 nan 0.000 0.433 324 S N 0.564 116.246 115.700 -0.029 0.000 2.370 324 S HA -0.128 4.343 4.470 0.000 0.000 0.226 324 S C 1.490 176.045 174.600 -0.075 0.000 1.033 324 S CA 1.800 59.977 58.200 -0.039 0.000 1.011 324 S CB -0.424 62.767 63.200 -0.016 0.000 0.852 324 S HN 0.509 nan 8.310 nan 0.000 0.457 325 N N 0.968 119.602 118.700 -0.109 0.000 2.142 325 N HA -0.045 4.695 4.740 0.000 0.000 0.186 325 N C 1.678 177.075 175.510 -0.189 0.000 1.023 325 N CA 0.796 53.763 53.050 -0.139 0.000 0.852 325 N CB -0.215 38.185 38.487 -0.145 0.000 0.998 325 N HN 0.149 nan 8.380 nan 0.000 0.424 326 L N 1.819 122.872 121.223 -0.284 0.000 2.046 326 L HA -0.126 4.214 4.340 0.000 0.000 0.208 326 L C 1.697 178.485 176.870 -0.135 0.000 1.077 326 L CA 1.750 56.436 54.840 -0.257 0.000 0.747 326 L CB -0.288 41.575 42.059 -0.326 0.000 0.896 326 L HN 0.001 nan 8.230 nan 0.000 0.432 327 K N -1.326 119.012 120.400 -0.102 0.000 2.103 327 K HA -0.144 4.177 4.320 0.000 0.000 0.207 327 K C 1.837 178.404 176.600 -0.055 0.000 1.048 327 K CA 1.810 58.060 56.287 -0.062 0.000 0.930 327 K CB -0.377 32.097 32.500 -0.044 0.000 0.716 327 K HN 0.423 nan 8.250 nan 0.000 0.444 328 T N 1.916 116.432 114.554 -0.063 0.000 2.652 328 T HA -0.148 4.202 4.350 0.000 0.000 0.267 328 T C 1.807 176.478 174.700 -0.048 0.000 1.039 328 T CA 1.223 63.292 62.100 -0.051 0.000 1.153 328 T CB -0.260 68.576 68.868 -0.053 0.000 0.863 328 T HN 0.126 nan 8.240 nan 0.000 0.428 329 L N 0.288 121.474 121.223 -0.061 0.000 2.083 329 L HA -0.031 4.310 4.340 0.000 0.000 0.209 329 L C 2.490 179.338 176.870 -0.037 0.000 1.083 329 L CA 0.647 55.456 54.840 -0.051 0.000 0.752 329 L CB -0.610 41.410 42.059 -0.066 0.000 0.899 329 L HN 0.209 nan 8.230 nan 0.000 0.433 330 L N 0.231 121.429 121.223 -0.041 0.000 2.046 330 L HA -0.219 4.121 4.340 0.000 0.000 0.208 330 L C 2.442 179.301 176.870 -0.019 0.000 1.077 330 L CA 1.839 56.663 54.840 -0.026 0.000 0.747 330 L CB -0.502 41.541 42.059 -0.028 0.000 0.896 330 L HN 0.251 nan 8.230 nan 0.000 0.432 331 E N -0.487 119.699 120.200 -0.024 0.000 2.106 331 E HA -0.212 4.139 4.350 0.000 0.000 0.192 331 E C 2.222 178.813 176.600 -0.016 0.000 0.984 331 E CA 1.486 57.873 56.400 -0.021 0.000 0.806 331 E CB -0.183 29.500 29.700 -0.028 0.000 0.750 331 E HN 0.647 nan 8.360 nan 0.000 0.458 332 I N 0.682 121.242 120.570 -0.016 0.000 2.226 332 I HA -0.243 3.927 4.170 0.000 0.000 0.245 332 I C 2.447 178.567 176.117 0.005 0.000 1.100 332 I CA 0.399 61.695 61.300 -0.007 0.000 1.374 332 I CB -0.215 37.778 38.000 -0.011 0.000 1.057 332 I HN 0.241 nan 8.210 nan 0.000 0.413 333 L N 1.193 122.416 121.223 0.001 0.000 2.012 333 L HA -0.291 4.050 4.340 0.000 0.000 0.210 333 L C 2.076 178.962 176.870 0.025 0.000 1.073 333 L CA 2.154 57.000 54.840 0.010 0.000 0.748 333 L CB -0.836 41.224 42.059 0.003 0.000 0.891 333 L HN 0.220 nan 8.230 nan 0.000 0.431 334 D N -0.869 119.544 120.400 0.022 0.000 2.133 334 D HA -0.189 4.451 4.640 0.000 0.000 0.192 334 D C 2.137 178.481 176.300 0.072 0.000 1.001 334 D CA 1.592 55.615 54.000 0.038 0.000 0.844 334 D CB -0.550 40.260 40.800 0.017 0.000 0.944 334 D HN 0.465 nan 8.370 nan 0.000 0.447 335 G N 0.009 108.839 108.800 0.050 0.000 2.418 335 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 335 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 335 G C 1.688 176.671 174.900 0.137 0.000 1.158 335 G CA 0.651 45.799 45.100 0.081 0.000 0.771 335 G HN 0.170 nan 8.290 nan 0.000 0.545 336 K N 0.427 120.876 120.400 0.082 0.000 2.057 336 K HA 0.050 4.370 4.320 0.000 0.000 0.207 336 K C 2.413 179.055 176.600 0.069 0.000 1.049 336 K CA 0.614 56.941 56.287 0.068 0.000 0.931 336 K CB -0.490 32.032 32.500 0.036 0.000 0.714 336 K HN 0.410 nan 8.250 nan 0.000 0.440 337 I N 0.190 120.804 120.570 0.074 0.000 2.226 337 I HA -0.263 3.907 4.170 0.000 0.000 0.245 337 I C 2.315 178.473 176.117 0.068 0.000 1.100 337 I CA 0.962 62.296 61.300 0.056 0.000 1.374 337 I CB -0.291 37.742 38.000 0.055 0.000 1.057 337 I HN -0.034 nan 8.210 nan 0.000 0.413 338 F N 2.034 121.981 119.950 -0.005 0.000 2.095 338 F HA -0.259 4.268 4.527 0.001 0.000 0.298 338 F C 2.406 178.204 175.800 -0.004 0.000 1.104 338 F CA 1.936 59.933 58.000 -0.004 0.000 1.232 338 F CB -0.214 38.783 39.000 -0.005 0.000 0.987 338 F HN 0.029 nan 8.300 nan 0.000 0.475 339 E N 0.453 120.703 120.200 0.083 0.000 2.077 339 E HA -0.206 4.145 4.350 0.000 0.000 0.193 339 E C 2.294 178.836 176.600 -0.095 0.000 0.989 339 E CA 1.589 57.987 56.400 -0.004 0.000 0.800 339 E CB -0.373 29.381 29.700 0.090 0.000 0.746 339 E HN 0.458 nan 8.360 nan 0.000 0.452 340 L N 0.697 121.886 121.223 -0.057 0.000 2.131 340 L HA -0.178 4.163 4.340 0.000 0.000 0.210 340 L C 2.442 179.247 176.870 -0.107 0.000 1.092 340 L CA 1.142 55.944 54.840 -0.063 0.000 0.759 340 L CB -0.465 41.575 42.059 -0.031 0.000 0.903 340 L HN 0.186 nan 8.230 nan 0.000 0.435 341 T N -1.337 113.118 114.554 -0.164 0.000 2.857 341 T HA -0.115 4.235 4.350 0.000 0.000 0.266 341 T C 1.769 176.326 174.700 -0.238 0.000 1.048 341 T CA 0.819 62.807 62.100 -0.187 0.000 1.139 341 T CB -0.064 68.687 68.868 -0.195 0.000 0.874 341 T HN 0.263 nan 8.240 nan 0.000 0.455 342 E N 1.037 121.025 120.200 -0.352 0.000 2.077 342 E HA -0.068 4.282 4.350 0.000 0.000 0.193 342 E C 2.203 178.714 176.600 -0.148 0.000 0.989 342 E CA 0.687 56.917 56.400 -0.284 0.000 0.800 342 E CB -0.505 28.993 29.700 -0.337 0.000 0.746 342 E HN 0.285 nan 8.360 nan 0.000 0.452 343 L N 1.506 122.658 121.223 -0.117 0.000 2.017 343 L HA -0.148 4.192 4.340 0.000 0.000 0.208 343 L C 2.466 179.297 176.870 -0.063 0.000 1.073 343 L CA 1.711 56.508 54.840 -0.071 0.000 0.745 343 L CB -0.440 41.587 42.059 -0.054 0.000 0.894 343 L HN -0.014 nan 8.230 nan 0.000 0.432 344 R N -0.552 119.905 120.500 -0.072 0.000 2.081 344 R HA -0.169 4.172 4.340 0.000 0.000 0.235 344 R C 1.819 178.086 176.300 -0.056 0.000 1.131 344 R CA 1.816 57.882 56.100 -0.057 0.000 0.960 344 R CB -0.350 29.915 30.300 -0.058 0.000 0.856 344 R HN 0.432 nan 8.270 nan 0.000 0.436 345 D N 0.289 120.645 120.400 -0.073 0.000 2.117 345 D HA -0.125 4.515 4.640 0.000 0.000 0.197 345 D C 1.585 177.857 176.300 -0.048 0.000 0.987 345 D CA 0.942 54.904 54.000 -0.063 0.000 0.829 345 D CB -0.396 40.356 40.800 -0.080 0.000 0.961 345 D HN 0.225 nan 8.370 nan 0.000 0.460 346 N N 0.459 119.129 118.700 -0.049 0.000 2.120 346 N HA -0.119 4.621 4.740 0.000 0.000 0.188 346 N C 1.866 177.360 175.510 -0.028 0.000 1.024 346 N CA 0.326 53.355 53.050 -0.035 0.000 0.852 346 N CB -0.377 38.090 38.487 -0.033 0.000 1.003 346 N HN 0.169 nan 8.380 nan 0.000 0.424 347 L N 1.361 122.566 121.223 -0.030 0.000 2.017 347 L HA -0.022 4.319 4.340 0.000 0.000 0.208 347 L C 2.152 179.009 176.870 -0.021 0.000 1.073 347 L CA 1.635 56.461 54.840 -0.023 0.000 0.745 347 L CB -1.119 40.926 42.059 -0.024 0.000 0.894 347 L HN 0.123 nan 8.230 nan 0.000 0.432 348 A N -0.658 122.147 122.820 -0.024 0.000 1.908 348 A HA -0.279 4.041 4.320 0.000 0.000 0.218 348 A C 2.366 179.940 177.584 -0.017 0.000 1.181 348 A CA 2.107 54.132 52.037 -0.021 0.000 0.627 348 A CB -0.657 18.329 19.000 -0.023 0.000 0.818 348 A HN 0.423 nan 8.150 nan 0.000 0.445 349 K N -0.094 120.294 120.400 -0.019 0.000 2.097 349 K HA 0.048 4.368 4.320 0.000 0.000 0.205 349 K C 1.717 178.310 176.600 -0.013 0.000 1.050 349 K CA 1.196 57.474 56.287 -0.015 0.000 0.938 349 K CB -0.558 31.933 32.500 -0.016 0.000 0.718 349 K HN 0.487 nan 8.250 nan 0.000 0.442 350 L N -0.092 121.123 121.223 -0.013 0.000 2.141 350 L HA -0.127 4.214 4.340 0.000 0.000 0.209 350 L C 2.199 179.064 176.870 -0.010 0.000 1.094 350 L CA 0.806 55.639 54.840 -0.011 0.000 0.763 350 L CB -0.214 41.838 42.059 -0.011 0.000 0.908 350 L HN 0.180 nan 8.230 nan 0.000 0.437 351 L N -1.006 120.210 121.223 -0.011 0.000 2.095 351 L HA -0.064 4.276 4.340 0.000 0.000 0.204 351 L C 1.214 178.079 176.870 -0.008 0.000 1.080 351 L CA 0.544 55.378 54.840 -0.009 0.000 0.759 351 L CB 0.109 42.162 42.059 -0.010 0.000 0.914 351 L HN 0.160 nan 8.230 nan 0.000 0.439 352 E N 0.000 120.195 120.200 -0.009 0.000 2.725 352 E HA 0.000 4.350 4.350 0.000 0.000 0.291 352 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 352 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 352 E HN 0.000 nan 8.360 nan 0.000 0.440