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 1igu_1_B DATA FIRST_RESID 299 DATA SEQUENCE PDPDKLKKAI VQVEHDERPA RLILNRRPPA EGYAWLKYED DGQEFEANLA DATA SEQUENCE DVKLVALIEG 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 299 P HA 0.000 nan 4.420 nan 0.000 0.216 299 P C 0.000 177.300 177.300 0.000 0.000 1.155 299 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 299 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 300 D N 1.081 121.481 120.400 0.000 0.000 2.367 300 D HA 0.199 4.838 4.640 -0.003 0.000 0.255 300 D C -1.266 175.034 176.300 0.001 0.000 1.300 300 D CA -1.445 52.555 54.000 0.000 0.000 0.959 300 D CB 1.694 42.494 40.800 0.000 0.000 1.064 300 D HN 0.246 nan 8.370 nan 0.000 0.509 301 P HA -0.071 nan 4.420 nan 0.000 0.223 301 P C 0.626 177.927 177.300 0.001 0.000 1.144 301 P CA 0.585 63.685 63.100 0.001 0.000 0.783 301 P CB 0.416 32.117 31.700 0.001 0.000 0.771 302 D N -1.140 119.261 120.400 0.001 0.000 2.347 302 D HA -0.027 4.611 4.640 -0.003 0.000 0.215 302 D C 0.360 176.661 176.300 0.001 0.000 0.976 302 D CA 0.927 54.928 54.000 0.001 0.000 0.884 302 D CB -0.026 40.774 40.800 0.001 0.000 0.915 302 D HN 0.059 nan 8.370 nan 0.000 0.526 303 K N 0.605 121.006 120.400 0.001 0.000 2.159 303 K HA 0.376 4.694 4.320 -0.003 0.000 0.266 303 K C -0.065 176.535 176.600 0.000 0.000 0.975 303 K CA -0.523 55.764 56.287 0.000 0.000 0.865 303 K CB 1.705 34.205 32.500 0.000 0.000 1.087 303 K HN 0.002 nan 8.250 nan 0.000 0.446 304 L N 2.966 124.189 121.223 0.000 0.000 2.265 304 L HA 0.246 4.584 4.340 -0.003 0.000 0.289 304 L C 1.630 178.499 176.870 -0.001 0.000 1.033 304 L CA -0.395 54.445 54.840 0.000 0.000 0.814 304 L CB 1.092 43.151 42.059 0.001 0.000 1.203 304 L HN 0.800 nan 8.230 nan 0.000 0.423 305 K N 2.483 122.882 120.400 -0.001 0.000 2.217 305 K HA 0.152 4.470 4.320 -0.003 0.000 0.202 305 K C 0.843 177.442 176.600 -0.002 0.000 1.051 305 K CA 1.752 58.038 56.287 -0.002 0.000 0.952 305 K CB -0.302 32.196 32.500 -0.002 0.000 0.736 305 K HN 0.625 nan 8.250 nan 0.000 0.453 306 K N -0.586 119.813 120.400 -0.002 0.000 2.502 306 K HA 0.812 5.130 4.320 -0.003 0.000 0.257 306 K C -0.837 175.762 176.600 -0.002 0.000 0.938 306 K CA -0.288 55.997 56.287 -0.003 0.000 0.819 306 K CB 1.421 33.919 32.500 -0.004 0.000 1.333 306 K HN 1.000 nan 8.250 nan 0.000 0.434 307 A N 0.971 123.790 122.820 -0.002 0.000 2.384 307 A HA 0.965 5.284 4.320 -0.003 0.000 0.312 307 A C -0.924 176.660 177.584 -0.001 0.000 1.113 307 A CA -0.741 51.296 52.037 -0.001 0.000 0.779 307 A CB 0.824 19.823 19.000 -0.001 0.000 1.307 307 A HN 0.744 nan 8.150 nan 0.000 0.436 308 I N 1.039 121.609 120.570 0.001 0.000 2.499 308 I HA 0.348 4.517 4.170 -0.003 0.000 0.288 308 I C -1.057 175.063 176.117 0.004 0.000 1.048 308 I CA -0.712 60.590 61.300 0.002 0.000 1.062 308 I CB 2.227 40.231 38.000 0.006 0.000 1.238 308 I HN 0.288 nan 8.210 nan 0.000 0.426 309 V N 6.538 126.453 119.914 0.002 0.000 2.311 309 V HA 0.290 4.408 4.120 -0.003 0.000 0.275 309 V C -0.065 176.034 176.094 0.007 0.000 1.022 309 V CA -0.535 61.767 62.300 0.003 0.000 0.830 309 V CB 1.174 32.995 31.823 -0.003 0.000 1.012 309 V HN 0.685 nan 8.190 nan 0.000 0.452 310 Q N 3.345 123.155 119.800 0.016 0.000 2.261 310 Q HA 0.689 5.027 4.340 -0.003 0.000 0.252 310 Q C -0.335 175.686 176.000 0.035 0.000 0.915 310 Q CA -0.363 55.458 55.803 0.029 0.000 0.915 310 Q CB 2.253 31.012 28.738 0.034 0.000 1.204 310 Q HN 0.752 nan 8.270 nan 0.000 0.421 311 V N -1.472 118.473 119.914 0.051 0.000 3.165 311 V HA 0.616 4.734 4.120 -0.003 0.000 0.309 311 V C -1.164 174.993 176.094 0.106 0.000 1.267 311 V CA -1.051 61.288 62.300 0.064 0.000 1.067 311 V CB 2.201 34.055 31.823 0.051 0.000 1.082 311 V HN 0.818 nan 8.190 nan 0.000 0.451 312 E N 0.491 120.765 120.200 0.123 0.000 2.222 312 E HA 0.515 4.863 4.350 -0.003 0.000 0.267 312 E C -1.803 174.944 176.600 0.245 0.000 0.884 312 E CA -0.649 55.850 56.400 0.165 0.000 0.764 312 E CB 1.443 31.208 29.700 0.107 0.000 1.169 312 E HN 0.960 nan 8.360 nan 0.000 0.413 313 H N 3.946 123.132 119.070 0.192 0.000 2.947 313 H HA 0.144 4.699 4.556 -0.001 0.000 0.354 313 H C -1.009 174.453 175.328 0.223 0.000 1.085 313 H CA -0.349 55.826 56.048 0.211 0.000 1.253 313 H CB 1.203 31.135 29.762 0.283 0.000 1.757 313 H HN 0.685 nan 8.280 nan 0.000 0.523 314 D N 4.215 124.417 120.400 -0.331 0.000 2.708 314 D HA -0.201 4.437 4.640 -0.003 0.000 0.236 314 D C 0.268 176.530 176.300 -0.064 0.000 1.146 314 D CA 1.637 55.501 54.000 -0.226 0.000 0.662 314 D CB -0.887 39.782 40.800 -0.217 0.000 1.059 314 D HN 0.889 nan 8.370 nan 0.000 0.428 315 E N -2.515 117.675 120.200 -0.016 0.000 3.170 315 E HA -0.308 4.040 4.350 -0.003 0.000 0.284 315 E C 0.278 176.895 176.600 0.029 0.000 0.967 315 E CA 1.082 57.484 56.400 0.004 0.000 0.919 315 E CB -0.442 29.242 29.700 -0.026 0.000 1.469 315 E HN 0.509 nan 8.360 nan 0.000 0.444 316 R N 0.257 120.812 120.500 0.092 0.000 2.854 316 R HA 0.421 4.759 4.340 -0.003 0.000 0.271 316 R C -2.606 173.834 176.300 0.233 0.000 0.994 316 R CA -2.036 54.131 56.100 0.111 0.000 0.945 316 R CB 1.476 31.793 30.300 0.029 0.000 1.194 316 R HN -0.144 nan 8.270 nan 0.000 0.476 317 P HA 0.204 nan 4.420 nan 0.000 0.276 317 P C -1.338 176.123 177.300 0.268 0.000 1.235 317 P CA 0.051 63.264 63.100 0.187 0.000 0.772 317 P CB 1.580 33.354 31.700 0.123 0.000 0.871 318 A N 4.008 126.957 122.820 0.216 0.000 2.533 318 A HA 0.879 5.198 4.320 -0.003 0.000 0.293 318 A C -0.772 176.861 177.584 0.081 0.000 1.228 318 A CA -0.812 51.332 52.037 0.179 0.000 0.689 318 A CB 1.690 20.791 19.000 0.168 0.000 1.303 318 A HN 0.651 nan 8.150 nan 0.000 0.444 319 R N -0.158 120.356 120.500 0.022 0.000 2.740 319 R HA 0.722 5.060 4.340 -0.003 0.000 0.273 319 R C -1.464 174.798 176.300 -0.063 0.000 0.998 319 R CA -0.825 55.272 56.100 -0.005 0.000 0.900 319 R CB 0.959 31.264 30.300 0.009 0.000 1.223 319 R HN 0.524 nan 8.270 nan 0.000 0.466 320 L N 2.563 123.754 121.223 -0.053 0.000 2.490 320 L HA 0.191 4.530 4.340 -0.003 0.000 0.274 320 L C 0.271 177.113 176.870 -0.046 0.000 1.201 320 L CA -0.105 54.696 54.840 -0.065 0.000 0.869 320 L CB 0.411 42.447 42.059 -0.038 0.000 1.123 320 L HN 0.528 nan 8.230 nan 0.000 0.484 321 I N 5.126 125.672 120.570 -0.040 0.000 2.256 321 I HA 0.022 4.191 4.170 -0.003 0.000 0.294 321 I C 1.129 177.243 176.117 -0.006 0.000 1.127 321 I CA -0.195 61.092 61.300 -0.021 0.000 1.247 321 I CB 0.705 38.696 38.000 -0.015 0.000 1.460 321 I HN 0.673 nan 8.210 nan 0.000 0.511 322 L N 5.020 126.235 121.223 -0.014 0.000 2.275 322 L HA -0.160 4.178 4.340 -0.003 0.000 0.215 322 L C 1.885 178.750 176.870 -0.009 0.000 1.119 322 L CA 0.884 55.719 54.840 -0.008 0.000 0.790 322 L CB -0.448 41.606 42.059 -0.010 0.000 0.919 322 L HN 0.757 nan 8.230 nan 0.000 0.443 323 N N -0.668 118.018 118.700 -0.023 0.000 2.235 323 N HA -0.006 4.733 4.740 -0.003 0.000 0.209 323 N C 0.324 175.807 175.510 -0.045 0.000 1.122 323 N CA -0.032 53.000 53.050 -0.031 0.000 0.845 323 N CB 0.224 38.688 38.487 -0.038 0.000 1.004 323 N HN 0.151 nan 8.380 nan 0.000 0.499 324 R N 0.890 121.368 120.500 -0.037 0.000 2.460 324 R HA 0.279 4.618 4.340 -0.003 0.000 0.303 324 R C -0.521 175.818 176.300 0.064 0.000 0.968 324 R CA -0.727 55.344 56.100 -0.048 0.000 0.889 324 R CB 1.956 32.144 30.300 -0.186 0.000 1.123 324 R HN 0.157 nan 8.270 nan 0.000 0.455 325 R N 4.610 125.145 120.500 0.059 0.000 2.316 325 R HA 0.213 4.551 4.340 -0.003 0.000 0.314 325 R C -2.180 174.226 176.300 0.177 0.000 1.069 325 R CA -1.296 54.859 56.100 0.090 0.000 0.959 325 R CB 0.591 30.922 30.300 0.052 0.000 0.987 325 R HN 0.274 nan 8.270 nan 0.000 0.446 326 P HA 0.163 nan 4.420 nan 0.000 0.276 326 P C -2.256 175.095 177.300 0.085 0.000 1.230 326 P CA -1.318 61.861 63.100 0.133 0.000 0.776 326 P CB 0.892 32.650 31.700 0.097 0.000 0.888 327 P HA 0.054 nan 4.420 nan 0.000 0.223 327 P C -0.254 177.040 177.300 -0.010 0.000 1.151 327 P CA 1.033 64.138 63.100 0.009 0.000 0.787 327 P CB 0.331 32.008 31.700 -0.038 0.000 0.788 328 A N -0.960 121.863 122.820 0.005 0.000 2.547 328 A HA 0.352 4.670 4.320 -0.003 0.000 0.297 328 A C -0.855 176.840 177.584 0.185 0.000 1.056 328 A CA -0.621 51.453 52.037 0.063 0.000 0.688 328 A CB 0.721 19.721 19.000 -0.000 0.000 1.282 328 A HN -0.087 nan 8.150 nan 0.000 0.400 329 E N 0.379 120.657 120.200 0.130 0.000 2.568 329 E HA 0.298 4.647 4.350 -0.003 0.000 0.262 329 E C 1.373 178.042 176.600 0.115 0.000 0.961 329 E CA 1.956 58.417 56.400 0.101 0.000 0.945 329 E CB 0.196 29.930 29.700 0.057 0.000 0.924 329 E HN 1.941 nan 8.360 nan 0.000 0.467 330 G N 2.674 111.479 108.800 0.009 0.000 2.176 330 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.253 330 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.253 330 G C -0.523 174.144 174.900 -0.388 0.000 0.979 330 G CA 0.374 45.377 45.100 -0.161 0.000 0.641 330 G HN 0.483 nan 8.290 nan 0.000 0.530 331 Y N 0.339 120.601 120.300 -0.062 0.000 2.602 331 Y HA 0.796 5.345 4.550 -0.001 0.000 0.330 331 Y C 0.541 176.370 175.900 -0.118 0.000 1.114 331 Y CA -0.241 57.795 58.100 -0.107 0.000 1.182 331 Y CB 2.134 40.510 38.460 -0.139 0.000 1.305 331 Y HN 0.756 nan 8.280 nan 0.000 0.502 332 A N -0.031 122.774 122.820 -0.025 0.000 2.608 332 A HA 0.575 4.893 4.320 -0.003 0.000 0.292 332 A C -2.274 175.175 177.584 -0.224 0.000 1.066 332 A CA -0.971 51.026 52.037 -0.067 0.000 0.676 332 A CB 0.438 19.408 19.000 -0.050 0.000 1.277 332 A HN 0.731 nan 8.150 nan 0.000 0.413 333 W N 0.334 121.535 121.300 -0.164 0.000 2.261 333 W HA 0.609 5.269 4.660 -0.000 0.000 0.323 333 W C -0.253 176.033 176.519 -0.389 0.000 1.243 333 W CA 0.317 57.497 57.345 -0.274 0.000 1.210 333 W CB 1.172 30.520 29.460 -0.188 0.000 1.149 333 W HN 0.552 nan 8.180 nan 0.000 0.562 334 L N 2.172 123.130 121.223 -0.442 0.000 2.341 334 L HA 0.533 4.871 4.340 -0.003 0.000 0.254 334 L C -0.731 175.788 176.870 -0.586 0.000 1.040 334 L CA -1.350 53.102 54.840 -0.648 0.000 0.837 334 L CB 2.159 43.501 42.059 -1.194 0.000 1.425 334 L HN 0.283 nan 8.230 nan 0.000 0.414 335 K N 0.257 120.481 120.400 -0.294 0.000 2.482 335 K HA 0.491 4.810 4.320 -0.003 0.000 0.251 335 K C -1.670 174.993 176.600 0.106 0.000 0.936 335 K CA -0.568 55.708 56.287 -0.019 0.000 0.791 335 K CB 1.219 33.732 32.500 0.021 0.000 1.213 335 K HN 0.402 nan 8.250 nan 0.000 0.428 336 Y N 2.368 122.885 120.300 0.361 0.000 2.442 336 Y HA -0.002 4.545 4.550 -0.004 0.000 0.330 336 Y C 1.293 177.278 175.900 0.141 0.000 1.129 336 Y CA 0.158 58.406 58.100 0.248 0.000 1.365 336 Y CB 1.052 39.622 38.460 0.184 0.000 1.233 336 Y HN 0.686 nan 8.280 nan 0.000 0.529 337 E N 1.200 121.567 120.200 0.280 0.000 2.216 337 E HA -0.165 4.183 4.350 -0.003 0.000 0.192 337 E C 1.032 177.714 176.600 0.136 0.000 0.988 337 E CA 1.133 57.632 56.400 0.165 0.000 0.834 337 E CB 0.093 29.866 29.700 0.122 0.000 0.772 337 E HN 0.798 nan 8.360 nan 0.000 0.479 338 D N 1.037 121.522 120.400 0.141 0.000 2.234 338 D HA -0.150 4.488 4.640 -0.003 0.000 0.205 338 D C 1.156 177.497 176.300 0.069 0.000 0.962 338 D CA 1.198 55.244 54.000 0.077 0.000 0.855 338 D CB -0.112 40.709 40.800 0.036 0.000 0.951 338 D HN 0.224 nan 8.370 nan 0.000 0.500 339 D N -2.408 118.053 120.400 0.102 0.000 2.525 339 D HA 0.178 4.816 4.640 -0.003 0.000 0.231 339 D C 1.607 177.979 176.300 0.120 0.000 1.216 339 D CA 0.291 54.341 54.000 0.083 0.000 0.813 339 D CB -0.096 40.732 40.800 0.047 0.000 1.108 339 D HN 0.257 nan 8.370 nan 0.000 0.524 340 G N 0.558 109.454 108.800 0.161 0.000 2.189 340 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.267 340 G HA3 -0.305 3.654 3.960 -0.003 0.000 0.267 340 G C 0.111 175.126 174.900 0.191 0.000 0.975 340 G CA 0.134 45.324 45.100 0.150 0.000 0.644 340 G HN 0.369 nan 8.290 nan 0.000 0.537 341 Q N 1.008 120.973 119.800 0.275 0.000 2.313 341 Q HA 0.311 4.650 4.340 -0.003 0.000 0.266 341 Q C 0.520 176.753 176.000 0.387 0.000 0.989 341 Q CA 0.289 56.275 55.803 0.306 0.000 0.890 341 Q CB 0.756 29.688 28.738 0.324 0.000 1.200 341 Q HN 0.683 nan 8.270 nan 0.000 0.396 342 E N 2.853 123.241 120.200 0.312 0.000 2.283 342 E HA 0.488 4.836 4.350 -0.003 0.000 0.278 342 E C -0.503 176.398 176.600 0.502 0.000 1.027 342 E CA -0.163 56.425 56.400 0.313 0.000 0.843 342 E CB 0.669 30.489 29.700 0.200 0.000 1.062 342 E HN 0.420 nan 8.360 nan 0.000 0.401 343 F N -1.226 118.838 119.950 0.190 0.000 2.779 343 F HA 0.492 5.016 4.527 -0.004 0.000 0.316 343 F C -0.819 174.810 175.800 -0.285 0.000 1.164 343 F CA -1.263 56.738 58.000 0.001 0.000 0.924 343 F CB 1.143 40.093 39.000 -0.084 0.000 1.348 343 F HN 0.157 nan 8.300 nan 0.000 0.467 344 E N 0.832 120.743 120.200 -0.481 0.000 2.202 344 E HA 0.757 5.105 4.350 -0.003 0.000 0.272 344 E C -1.152 175.317 176.600 -0.218 0.000 0.951 344 E CA -1.346 54.646 56.400 -0.680 0.000 0.813 344 E CB 2.166 31.356 29.700 -0.849 0.000 1.151 344 E HN 0.878 nan 8.360 nan 0.000 0.398 345 A N 2.581 125.276 122.820 -0.208 0.000 2.549 345 A HA 0.302 4.621 4.320 -0.003 0.000 0.297 345 A C -0.855 176.729 177.584 -0.000 0.000 1.061 345 A CA -0.859 51.164 52.037 -0.023 0.000 0.690 345 A CB 1.407 20.318 19.000 -0.149 0.000 1.287 345 A HN 0.569 nan 8.150 nan 0.000 0.402 346 N N 1.905 120.595 118.700 -0.016 0.000 2.440 346 N HA 0.042 4.780 4.740 -0.003 0.000 0.265 346 N C 0.883 176.271 175.510 -0.204 0.000 1.239 346 N CA 0.020 52.850 53.050 -0.367 0.000 0.909 346 N CB 0.416 38.756 38.487 -0.245 0.000 1.066 346 N HN 0.639 nan 8.380 nan 0.000 0.474 347 L N 2.918 123.981 121.223 -0.267 0.000 2.349 347 L HA -0.171 4.168 4.340 -0.003 0.000 0.220 347 L C 2.092 178.910 176.870 -0.086 0.000 1.130 347 L CA 0.942 55.699 54.840 -0.138 0.000 0.791 347 L CB -0.407 41.571 42.059 -0.136 0.000 0.918 347 L HN 0.611 nan 8.230 nan 0.000 0.444 348 A N -0.699 122.053 122.820 -0.113 0.000 2.067 348 A HA -0.160 4.158 4.320 -0.003 0.000 0.219 348 A C 1.448 179.022 177.584 -0.016 0.000 1.158 348 A CA 1.329 53.328 52.037 -0.064 0.000 0.661 348 A CB -0.201 18.755 19.000 -0.073 0.000 0.801 348 A HN 0.325 nan 8.150 nan 0.000 0.452 349 D N -0.496 119.913 120.400 0.015 0.000 2.427 349 D HA 0.272 4.910 4.640 -0.003 0.000 0.224 349 D C -0.535 175.860 176.300 0.157 0.000 1.157 349 D CA 0.294 54.341 54.000 0.078 0.000 0.828 349 D CB 0.668 41.547 40.800 0.131 0.000 0.974 349 D HN 0.116 nan 8.370 nan 0.000 0.498 350 V N 0.950 120.927 119.914 0.104 0.000 2.604 350 V HA 0.237 4.356 4.120 -0.003 0.000 0.305 350 V C 0.066 176.201 176.094 0.068 0.000 1.043 350 V CA -0.989 61.386 62.300 0.124 0.000 0.888 350 V CB 3.107 34.971 31.823 0.069 0.000 0.995 350 V HN -0.148 nan 8.190 nan 0.000 0.429 351 K N 4.852 125.297 120.400 0.076 0.000 2.235 351 K HA 0.544 4.862 4.320 -0.003 0.000 0.266 351 K C -0.847 175.779 176.600 0.044 0.000 0.980 351 K CA -0.635 55.681 56.287 0.048 0.000 0.849 351 K CB 1.272 33.800 32.500 0.046 0.000 1.098 351 K HN 0.614 nan 8.250 nan 0.000 0.445 352 L N 4.550 125.789 121.223 0.027 0.000 2.499 352 L HA -0.012 4.326 4.340 -0.003 0.000 0.273 352 L C 0.830 177.715 176.870 0.025 0.000 1.195 352 L CA -0.151 54.703 54.840 0.022 0.000 0.882 352 L CB 1.017 43.083 42.059 0.013 0.000 1.133 352 L HN 0.594 nan 8.230 nan 0.000 0.483 353 V N 2.360 122.290 119.914 0.027 0.000 3.137 353 V HA 0.434 4.553 4.120 -0.003 0.000 0.236 353 V C 0.279 176.387 176.094 0.022 0.000 1.260 353 V CA 0.676 62.993 62.300 0.028 0.000 1.244 353 V CB 0.924 32.770 31.823 0.038 0.000 1.016 353 V HN 0.809 nan 8.190 nan 0.000 0.477 354 A N 0.297 123.130 122.820 0.021 0.000 2.594 354 A HA 0.725 5.044 4.320 -0.003 0.000 0.296 354 A C -2.279 175.314 177.584 0.014 0.000 1.061 354 A CA -0.319 51.728 52.037 0.017 0.000 0.689 354 A CB 1.789 20.800 19.000 0.019 0.000 1.280 354 A HN 0.156 nan 8.150 nan 0.000 0.406 355 L N 3.342 124.571 121.223 0.011 0.000 2.298 355 L HA 0.843 5.181 4.340 -0.003 0.000 0.284 355 L C -0.440 176.435 176.870 0.008 0.000 1.013 355 L CA -0.546 54.298 54.840 0.008 0.000 0.824 355 L CB 0.632 42.694 42.059 0.006 0.000 1.221 355 L HN 0.762 nan 8.230 nan 0.000 0.418 356 I N 0.339 120.914 120.570 0.008 0.000 3.108 356 I HA 0.604 4.773 4.170 -0.003 0.000 0.312 356 I C -0.396 175.725 176.117 0.006 0.000 1.095 356 I CA -0.967 60.338 61.300 0.008 0.000 1.000 356 I CB 1.913 39.919 38.000 0.010 0.000 1.229 356 I HN 0.654 nan 8.210 nan 0.000 0.454 357 E N 1.353 121.557 120.200 0.005 0.000 2.344 357 E HA 0.431 4.779 4.350 -0.003 0.000 0.270 357 E C -0.132 176.470 176.600 0.004 0.000 1.021 357 E CA -0.130 56.273 56.400 0.004 0.000 0.887 357 E CB 1.008 30.710 29.700 0.004 0.000 0.997 357 E HN 0.857 nan 8.360 nan 0.000 0.429 358 G N 0.000 108.801 108.800 0.002 0.000 5.446 358 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 358 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 358 G CA 0.000 45.101 45.100 0.001 0.000 0.502 358 G HN 0.000 nan 8.290 nan 0.000 0.925