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 2p2r_1_A DATA FIRST_RESID 286 DATA SEQUENCE QTTSHELTIP NDLIGCIIGR QGAKINEIRQ XSGAQIKIAN PVEGSTDRQV DATA SEQUENCE TITGSAASIS LAQYLINVRL SSE 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 286 Q HA 0.000 nan 4.340 nan 0.000 0.000 286 Q C 0.000 176.005 176.000 0.009 0.000 0.000 286 Q CA 0.000 55.808 55.803 0.009 0.000 0.000 286 Q CB 0.000 28.744 28.738 0.009 0.000 0.000 287 T N 1.859 116.421 114.554 0.015 0.000 3.355 287 T HA 0.639 4.989 4.350 0.000 0.000 0.324 287 T C -1.037 173.680 174.700 0.029 0.000 0.932 287 T CA 0.680 62.791 62.100 0.017 0.000 1.032 287 T CB 0.681 69.556 68.868 0.012 0.000 1.027 287 T HN 0.935 nan 8.240 nan 0.000 0.456 288 T N 1.159 115.739 114.554 0.044 0.000 2.804 288 T HA 0.842 5.192 4.350 0.000 0.000 0.290 288 T C -0.635 174.122 174.700 0.095 0.000 1.099 288 T CA -0.838 61.304 62.100 0.070 0.000 1.011 288 T CB 1.895 70.823 68.868 0.100 0.000 1.291 288 T HN 0.425 nan 8.240 nan 0.000 0.523 289 S N 0.050 115.823 115.700 0.121 0.000 2.500 289 S HA 0.646 5.117 4.470 0.000 0.000 0.301 289 S C -1.495 173.242 174.600 0.227 0.000 1.092 289 S CA -0.654 57.628 58.200 0.136 0.000 1.030 289 S CB 0.740 63.982 63.200 0.070 0.000 1.031 289 S HN 0.743 nan 8.310 nan 0.000 0.483 290 H N 1.395 120.469 119.070 0.007 0.000 2.495 290 H HA 0.494 5.050 4.556 0.000 0.000 0.348 290 H C -0.406 174.926 175.328 0.006 0.000 1.113 290 H CA -0.500 55.553 56.048 0.007 0.000 1.195 290 H CB 1.194 30.962 29.762 0.010 0.000 1.521 290 H HN 0.575 nan 8.280 nan 0.000 0.509 291 E N 3.863 124.103 120.200 0.066 0.000 2.199 291 E HA 0.546 4.896 4.350 0.000 0.000 0.269 291 E C -1.193 175.428 176.600 0.034 0.000 0.899 291 E CA -0.833 55.592 56.400 0.041 0.000 0.772 291 E CB 1.200 30.907 29.700 0.011 0.000 1.155 291 E HN 0.557 nan 8.360 nan 0.000 0.408 292 L N 0.076 121.319 121.223 0.034 0.000 2.403 292 L HA 0.759 5.099 4.340 0.000 0.000 0.253 292 L C -0.814 176.066 176.870 0.016 0.000 1.045 292 L CA -0.918 53.937 54.840 0.024 0.000 0.845 292 L CB 2.315 44.393 42.059 0.032 0.000 1.447 292 L HN 0.272 nan 8.230 nan 0.000 0.411 293 T N 2.231 116.792 114.554 0.010 0.000 2.824 293 T HA 0.707 5.057 4.350 0.000 0.000 0.282 293 T C -0.730 173.973 174.700 0.005 0.000 0.993 293 T CA -0.274 61.830 62.100 0.007 0.000 0.967 293 T CB 1.435 70.306 68.868 0.004 0.000 0.960 293 T HN 0.363 nan 8.240 nan 0.000 0.441 294 I N 4.529 125.101 120.570 0.003 0.000 2.466 294 I HA 0.376 4.546 4.170 0.000 0.000 0.289 294 I C -2.520 173.597 176.117 -0.000 0.000 1.026 294 I CA -3.083 58.218 61.300 0.001 0.000 1.078 294 I CB 1.761 39.761 38.000 0.000 0.000 1.249 294 I HN 0.277 nan 8.210 nan 0.000 0.429 295 P HA 0.126 nan 4.420 nan 0.000 0.266 295 P C 0.669 177.967 177.300 -0.002 0.000 1.193 295 P CA 0.279 63.377 63.100 -0.002 0.000 0.770 295 P CB 0.614 32.312 31.700 -0.003 0.000 0.836 296 N N 1.496 120.195 118.700 -0.002 0.000 2.137 296 N HA -0.209 4.531 4.740 0.000 0.000 0.190 296 N C 0.956 176.464 175.510 -0.003 0.000 1.017 296 N CA 1.206 54.255 53.050 -0.002 0.000 0.859 296 N CB -0.334 38.152 38.487 -0.001 0.000 1.002 296 N HN 0.618 nan 8.380 nan 0.000 0.428 297 D N 0.475 120.873 120.400 -0.003 0.000 2.363 297 D HA -0.069 4.571 4.640 0.000 0.000 0.226 297 D C 1.285 177.582 176.300 -0.005 0.000 1.020 297 D CA 0.517 54.514 54.000 -0.004 0.000 0.892 297 D CB -0.174 40.624 40.800 -0.004 0.000 0.900 297 D HN 0.362 nan 8.370 nan 0.000 0.531 298 L N -0.723 120.497 121.223 -0.005 0.000 2.701 298 L HA 0.269 4.609 4.340 0.000 0.000 0.238 298 L C 1.798 178.664 176.870 -0.007 0.000 1.106 298 L CA -0.218 54.618 54.840 -0.007 0.000 0.898 298 L CB 0.265 42.319 42.059 -0.008 0.000 1.188 298 L HN -0.092 nan 8.230 nan 0.000 0.508 299 I N 0.827 121.394 120.570 -0.005 0.000 2.546 299 I HA -0.034 4.136 4.170 0.000 0.000 0.255 299 I C 2.243 178.357 176.117 -0.005 0.000 1.163 299 I CA 1.076 62.373 61.300 -0.005 0.000 1.457 299 I CB -0.145 37.853 38.000 -0.002 0.000 1.092 299 I HN 0.108 nan 8.210 nan 0.000 0.434 300 G N -0.666 108.132 108.800 -0.005 0.000 2.432 300 G HA2 -0.322 3.638 3.960 0.000 0.000 0.219 300 G HA3 -0.322 3.638 3.960 0.000 0.000 0.219 300 G C 1.888 176.785 174.900 -0.006 0.000 1.135 300 G CA 0.898 45.996 45.100 -0.005 0.000 0.767 300 G HN 0.535 nan 8.290 nan 0.000 0.550 301 C N 0.046 119.341 119.300 -0.008 0.000 2.435 301 C HA 0.143 4.603 4.460 0.000 0.000 0.279 301 C C 2.810 177.793 174.990 -0.012 0.000 1.321 301 C CA 0.624 59.635 59.018 -0.011 0.000 1.752 301 C CB -0.925 26.807 27.740 -0.013 0.000 1.959 301 C HN 0.458 nan 8.230 nan 0.000 0.500 302 I N 0.248 120.811 120.570 -0.011 0.000 2.333 302 I HA -0.086 4.084 4.170 0.000 0.000 0.246 302 I C 2.306 178.419 176.117 -0.007 0.000 1.106 302 I CA 1.428 62.721 61.300 -0.011 0.000 1.411 302 I CB -0.262 37.732 38.000 -0.010 0.000 1.082 302 I HN 0.287 nan 8.210 nan 0.000 0.420 303 I N 0.210 120.777 120.570 -0.005 0.000 2.193 303 I HA -0.006 4.164 4.170 0.000 0.000 0.240 303 I C 1.268 177.383 176.117 -0.003 0.000 1.084 303 I CA 0.829 62.127 61.300 -0.003 0.000 1.365 303 I CB -0.747 37.252 38.000 -0.002 0.000 1.064 303 I HN 0.385 nan 8.210 nan 0.000 0.410 304 G N 1.116 109.914 108.800 -0.004 0.000 2.787 304 G HA2 -0.284 3.676 3.960 0.000 0.000 0.685 304 G HA3 -0.284 3.676 3.960 0.000 0.000 0.685 304 G C -0.101 174.798 174.900 -0.002 0.000 1.437 304 G CA -0.447 44.651 45.100 -0.003 0.000 0.872 304 G HN 0.468 nan 8.290 nan 0.000 0.566 305 R N 0.926 121.425 120.500 -0.002 0.000 2.502 305 R HA 0.273 4.613 4.340 0.000 0.000 0.292 305 R C 1.285 177.585 176.300 -0.001 0.000 0.998 305 R CA 1.258 57.357 56.100 -0.001 0.000 1.056 305 R CB -0.199 30.100 30.300 -0.001 0.000 0.939 305 R HN 0.816 nan 8.270 nan 0.000 0.411 306 Q N 2.305 122.105 119.800 -0.000 0.000 2.468 306 Q HA -0.237 4.103 4.340 0.000 0.000 0.256 306 Q C 0.703 176.704 176.000 0.000 0.000 0.984 306 Q CA 0.761 56.564 55.803 0.000 0.000 1.110 306 Q CB -1.697 27.041 28.738 0.000 0.000 1.527 306 Q HN 1.200 nan 8.270 nan 0.000 0.535 307 G N -1.169 107.631 108.800 0.000 0.000 2.168 307 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 307 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 307 G C 0.806 175.706 174.900 0.001 0.000 0.997 307 G CA 0.821 45.921 45.100 0.000 0.000 0.708 307 G HN 0.947 nan 8.290 nan 0.000 0.520 308 A N -0.306 122.515 122.820 0.001 0.000 1.933 308 A HA 0.068 4.388 4.320 0.000 0.000 0.218 308 A C 2.264 179.849 177.584 0.002 0.000 1.175 308 A CA 2.196 54.234 52.037 0.001 0.000 0.628 308 A CB -0.315 18.686 19.000 0.001 0.000 0.814 308 A HN 0.564 nan 8.150 nan 0.000 0.444 309 K N -1.026 119.375 120.400 0.000 0.000 2.031 309 K HA -0.023 4.297 4.320 0.000 0.000 0.205 309 K C 1.851 178.452 176.600 0.001 0.000 1.049 309 K CA 1.290 57.577 56.287 -0.000 0.000 0.939 309 K CB -0.305 32.193 32.500 -0.003 0.000 0.717 309 K HN 0.421 nan 8.250 nan 0.000 0.438 310 I N 2.229 122.799 120.570 0.001 0.000 2.315 310 I HA -0.237 3.933 4.170 0.000 0.000 0.248 310 I C 1.243 177.363 176.117 0.004 0.000 1.117 310 I CA 1.549 62.850 61.300 0.002 0.000 1.404 310 I CB -0.306 37.695 38.000 0.001 0.000 1.071 310 I HN 0.176 nan 8.210 nan 0.000 0.419 311 N N -0.006 118.696 118.700 0.003 0.000 2.166 311 N HA -0.250 4.490 4.740 0.000 0.000 0.186 311 N C 1.845 177.358 175.510 0.005 0.000 1.019 311 N CA 1.252 54.305 53.050 0.004 0.000 0.856 311 N CB -0.177 38.312 38.487 0.003 0.000 0.993 311 N HN 0.494 nan 8.380 nan 0.000 0.426 312 E N 1.141 121.345 120.200 0.006 0.000 2.077 312 E HA -0.145 4.205 4.350 0.000 0.000 0.193 312 E C 1.876 178.483 176.600 0.012 0.000 0.989 312 E CA 0.808 57.213 56.400 0.009 0.000 0.800 312 E CB 0.062 29.767 29.700 0.009 0.000 0.746 312 E HN 0.337 nan 8.360 nan 0.000 0.452 313 I N 0.424 121.001 120.570 0.012 0.000 2.226 313 I HA -0.267 3.903 4.170 0.000 0.000 0.245 313 I C 2.635 178.760 176.117 0.014 0.000 1.100 313 I CA 1.015 62.325 61.300 0.016 0.000 1.374 313 I CB -0.227 37.780 38.000 0.013 0.000 1.057 313 I HN 0.077 nan 8.210 nan 0.000 0.413 314 R N 0.341 120.846 120.500 0.009 0.000 2.083 314 R HA -0.176 4.164 4.340 0.000 0.000 0.237 314 R C 1.553 177.857 176.300 0.006 0.000 1.137 314 R CA 1.027 57.131 56.100 0.006 0.000 0.951 314 R CB -0.352 29.951 30.300 0.005 0.000 0.851 314 R HN 0.417 nan 8.270 nan 0.000 0.434 318 G N 2.039 110.838 108.800 -0.001 0.000 2.184 318 G HA2 -0.004 3.956 3.960 0.000 0.000 0.264 318 G HA3 -0.004 3.956 3.960 0.000 0.000 0.264 318 G C 0.473 175.370 174.900 -0.005 0.000 0.975 318 G CA 0.411 45.509 45.100 -0.003 0.000 0.642 318 G HN 1.774 nan 8.290 nan 0.000 0.536 319 A N -0.376 122.441 122.820 -0.005 0.000 2.322 319 A HA 0.692 5.012 4.320 0.000 0.000 0.269 319 A C 0.533 178.116 177.584 -0.002 0.000 1.094 319 A CA 0.594 52.627 52.037 -0.008 0.000 0.807 319 A CB 0.517 19.509 19.000 -0.014 0.000 1.047 319 A HN 0.758 nan 8.150 nan 0.000 0.487 320 Q N 0.918 120.718 119.800 0.000 0.000 2.295 320 Q HA 0.528 4.868 4.340 0.000 0.000 0.259 320 Q C -1.323 174.681 176.000 0.007 0.000 0.976 320 Q CA 0.080 55.886 55.803 0.004 0.000 0.923 320 Q CB 0.286 29.028 28.738 0.007 0.000 1.185 320 Q HN 0.616 nan 8.270 nan 0.000 0.410 321 I N 3.865 124.439 120.570 0.007 0.000 2.436 321 I HA 0.360 4.530 4.170 0.000 0.000 0.289 321 I C -0.768 175.354 176.117 0.009 0.000 1.010 321 I CA -0.955 60.350 61.300 0.009 0.000 1.098 321 I CB 1.876 39.880 38.000 0.008 0.000 1.266 321 I HN 0.416 nan 8.210 nan 0.000 0.434 322 K N 7.444 127.851 120.400 0.012 0.000 2.450 322 K HA 0.596 4.916 4.320 0.000 0.000 0.257 322 K C -1.374 175.232 176.600 0.010 0.000 0.953 322 K CA -0.223 56.070 56.287 0.010 0.000 0.844 322 K CB 0.930 33.437 32.500 0.011 0.000 1.103 322 K HN 0.522 nan 8.250 nan 0.000 0.429 323 I N 4.074 124.648 120.570 0.008 0.000 2.321 323 I HA 0.399 4.569 4.170 0.000 0.000 0.291 323 I C 0.347 176.468 176.117 0.006 0.000 0.998 323 I CA -0.974 60.330 61.300 0.007 0.000 1.227 323 I CB 1.729 39.732 38.000 0.005 0.000 1.368 323 I HN 0.738 nan 8.210 nan 0.000 0.466 324 A N 6.104 128.928 122.820 0.006 0.000 2.466 324 A HA 0.195 4.515 4.320 0.000 0.000 0.238 324 A C 0.238 177.824 177.584 0.003 0.000 1.074 324 A CA -0.332 51.707 52.037 0.005 0.000 0.774 324 A CB 0.023 19.026 19.000 0.005 0.000 1.015 324 A HN 0.743 nan 8.150 nan 0.000 0.498 325 N N 1.096 119.798 118.700 0.003 0.000 2.416 325 N HA 0.233 4.973 4.740 0.000 0.000 0.246 325 N C -2.494 173.017 175.510 0.002 0.000 1.260 325 N CA -0.881 52.171 53.050 0.002 0.000 0.897 325 N CB -0.431 38.057 38.487 0.002 0.000 1.110 325 N HN 0.362 nan 8.380 nan 0.000 0.439 326 P HA 0.029 nan 4.420 nan 0.000 0.266 326 P C -0.653 176.647 177.300 0.001 0.000 1.195 326 P CA 0.068 63.168 63.100 0.001 0.000 0.768 326 P CB 0.540 32.240 31.700 0.001 0.000 0.838 327 V N 3.635 123.550 119.914 0.001 0.000 2.376 327 V HA 0.079 4.199 4.120 0.000 0.000 0.287 327 V C 1.560 177.654 176.094 0.000 0.000 1.015 327 V CA -0.332 61.968 62.300 0.001 0.000 0.834 327 V CB 1.016 32.840 31.823 0.001 0.000 1.001 327 V HN 0.695 nan 8.190 nan 0.000 0.428 328 E N 4.044 124.244 120.200 0.000 0.000 2.160 328 E HA -0.155 4.195 4.350 0.000 0.000 0.195 328 E C 1.596 178.196 176.600 -0.000 0.000 0.991 328 E CA 1.547 57.947 56.400 0.000 0.000 0.810 328 E CB 0.028 29.728 29.700 0.000 0.000 0.742 328 E HN 0.757 nan 8.360 nan 0.000 0.466 329 G N 0.745 109.545 108.800 -0.000 0.000 3.181 329 G HA2 0.029 3.989 3.960 0.000 0.000 0.219 329 G HA3 0.029 3.989 3.960 0.000 0.000 0.219 329 G C 0.036 174.936 174.900 -0.000 0.000 1.182 329 G CA 0.028 45.128 45.100 -0.000 0.000 0.791 329 G HN 0.207 nan 8.290 nan 0.000 0.537 330 S N -0.786 114.914 115.700 -0.000 0.000 2.532 330 S HA 0.449 4.919 4.470 0.000 0.000 0.301 330 S C 1.438 176.038 174.600 -0.000 0.000 1.083 330 S CA 0.153 58.353 58.200 -0.000 0.000 1.025 330 S CB 1.559 64.759 63.200 0.000 0.000 1.056 330 S HN 0.222 nan 8.310 nan 0.000 0.494 331 T N 0.164 114.717 114.554 -0.000 0.000 3.100 331 T HA 0.241 4.591 4.350 0.000 0.000 0.253 331 T C 0.053 174.752 174.700 -0.001 0.000 1.118 331 T CA 0.263 62.363 62.100 -0.001 0.000 1.058 331 T CB -0.204 68.663 68.868 -0.001 0.000 0.953 331 T HN 0.531 nan 8.240 nan 0.000 0.515 332 D N 0.749 121.149 120.400 -0.000 0.000 2.533 332 D HA 0.484 5.124 4.640 0.000 0.000 0.247 332 D C -0.451 175.850 176.300 0.001 0.000 1.056 332 D CA -0.751 53.249 54.000 0.000 0.000 1.054 332 D CB 1.750 42.551 40.800 0.001 0.000 1.400 332 D HN 0.014 nan 8.370 nan 0.000 0.533 333 R N 0.988 121.489 120.500 0.002 0.000 2.534 333 R HA 0.337 4.678 4.340 0.000 0.000 0.301 333 R C -0.459 175.844 176.300 0.004 0.000 0.961 333 R CA -0.939 55.163 56.100 0.003 0.000 0.871 333 R CB 1.556 31.857 30.300 0.002 0.000 1.170 333 R HN 0.324 nan 8.270 nan 0.000 0.446 334 Q N 1.344 121.147 119.800 0.005 0.000 2.313 334 Q HA 0.285 4.625 4.340 0.000 0.000 0.266 334 Q C -0.907 175.099 176.000 0.010 0.000 0.989 334 Q CA 0.076 55.883 55.803 0.007 0.000 0.890 334 Q CB 1.090 29.832 28.738 0.007 0.000 1.200 334 Q HN 0.383 nan 8.270 nan 0.000 0.396 335 V N 3.647 123.569 119.914 0.014 0.000 2.531 335 V HA 0.543 4.663 4.120 0.000 0.000 0.301 335 V C -0.574 175.535 176.094 0.026 0.000 1.034 335 V CA -0.756 61.555 62.300 0.017 0.000 0.865 335 V CB 2.244 34.077 31.823 0.016 0.000 0.995 335 V HN 0.837 nan 8.190 nan 0.000 0.424 336 T N 6.025 120.595 114.554 0.027 0.000 2.824 336 T HA 0.693 5.043 4.350 0.000 0.000 0.282 336 T C -0.449 174.274 174.700 0.037 0.000 0.993 336 T CA -0.207 61.916 62.100 0.037 0.000 0.967 336 T CB 1.187 70.073 68.868 0.030 0.000 0.960 336 T HN 0.413 nan 8.240 nan 0.000 0.441 337 I N 2.924 123.526 120.570 0.054 0.000 2.389 337 I HA 0.436 4.606 4.170 0.000 0.000 0.288 337 I C -0.054 176.083 176.117 0.034 0.000 0.999 337 I CA -0.622 60.696 61.300 0.031 0.000 1.129 337 I CB 1.850 39.857 38.000 0.012 0.000 1.288 337 I HN 0.509 nan 8.210 nan 0.000 0.444 338 T N 3.903 118.467 114.554 0.017 0.000 2.876 338 T HA 0.861 5.211 4.350 0.000 0.000 0.289 338 T C 0.074 174.775 174.700 0.002 0.000 1.014 338 T CA -0.643 61.469 62.100 0.020 0.000 0.986 338 T CB 2.189 71.071 68.868 0.024 0.000 1.021 338 T HN 1.030 nan 8.240 nan 0.000 0.458 339 G N 1.466 110.266 108.800 0.001 0.000 2.350 339 G HA2 0.371 4.331 3.960 0.000 0.000 0.276 339 G HA3 0.371 4.331 3.960 0.000 0.000 0.276 339 G C -0.425 174.469 174.900 -0.011 0.000 1.313 339 G CA -0.280 44.816 45.100 -0.007 0.000 0.903 339 G HN 1.104 nan 8.290 nan 0.000 0.490 340 S N 0.071 115.762 115.700 -0.015 0.000 2.589 340 S HA 0.554 5.024 4.470 0.000 0.000 0.265 340 S C 1.913 176.494 174.600 -0.032 0.000 1.342 340 S CA 0.987 59.177 58.200 -0.016 0.000 1.005 340 S CB 1.322 64.514 63.200 -0.014 0.000 0.909 340 S HN 2.264 nan 8.310 nan 0.000 0.555 341 A N 2.183 124.989 122.820 -0.024 0.000 1.908 341 A HA 0.063 4.383 4.320 0.000 0.000 0.218 341 A C 2.444 179.999 177.584 -0.049 0.000 1.181 341 A CA 2.084 54.100 52.037 -0.035 0.000 0.627 341 A CB -1.745 17.248 19.000 -0.012 0.000 0.818 341 A HN 1.416 nan 8.150 nan 0.000 0.445 342 A N 0.120 122.919 122.820 -0.036 0.000 1.898 342 A HA -0.067 4.253 4.320 0.000 0.000 0.216 342 A C 2.528 180.087 177.584 -0.042 0.000 1.181 342 A CA 2.336 54.350 52.037 -0.038 0.000 0.620 342 A CB -0.942 18.040 19.000 -0.031 0.000 0.819 342 A HN 1.005 nan 8.150 nan 0.000 0.442 343 S N 0.078 115.755 115.700 -0.039 0.000 2.368 343 S HA -0.087 4.383 4.470 0.000 0.000 0.224 343 S C 1.881 176.451 174.600 -0.050 0.000 1.029 343 S CA 1.336 59.515 58.200 -0.034 0.000 0.988 343 S CB -0.737 62.447 63.200 -0.025 0.000 0.838 343 S HN 0.460 nan 8.310 nan 0.000 0.462 344 I N 1.757 122.274 120.570 -0.089 0.000 2.252 344 I HA -0.138 4.032 4.170 0.000 0.000 0.245 344 I C 3.025 179.060 176.117 -0.137 0.000 1.102 344 I CA 1.333 62.540 61.300 -0.155 0.000 1.385 344 I CB -0.550 37.260 38.000 -0.317 0.000 1.064 344 I HN 0.409 nan 8.210 nan 0.000 0.414 345 S N 0.958 116.593 115.700 -0.107 0.000 2.356 345 S HA -0.187 4.283 4.470 0.000 0.000 0.223 345 S C 2.010 176.617 174.600 0.012 0.000 1.032 345 S CA 1.371 59.541 58.200 -0.050 0.000 1.005 345 S CB -0.304 62.872 63.200 -0.040 0.000 0.867 345 S HN 0.311 nan 8.310 nan 0.000 0.449 346 L N 1.868 123.092 121.223 0.001 0.000 2.046 346 L HA 0.141 4.481 4.340 0.000 0.000 0.208 346 L C 2.509 179.436 176.870 0.096 0.000 1.077 346 L CA 2.076 56.942 54.840 0.043 0.000 0.747 346 L CB -1.352 40.707 42.059 0.001 0.000 0.896 346 L HN 0.328 nan 8.230 nan 0.000 0.432 347 A N -0.927 121.916 122.820 0.039 0.000 1.908 347 A HA -0.310 4.010 4.320 0.000 0.000 0.218 347 A C 2.280 179.888 177.584 0.041 0.000 1.181 347 A CA 1.932 53.988 52.037 0.033 0.000 0.627 347 A CB -0.755 18.246 19.000 0.002 0.000 0.818 347 A HN 0.594 nan 8.150 nan 0.000 0.445 348 Q N -1.476 118.345 119.800 0.034 0.000 2.084 348 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 348 Q C 1.832 177.865 176.000 0.055 0.000 0.978 348 Q CA 2.237 58.061 55.803 0.036 0.000 0.844 348 Q CB -0.639 28.116 28.738 0.029 0.000 0.898 348 Q HN 0.738 nan 8.270 nan 0.000 0.426 349 Y N 0.192 120.483 120.300 -0.015 0.000 2.097 349 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 349 Y C 1.627 177.523 175.900 -0.007 0.000 1.152 349 Y CA 2.025 60.119 58.100 -0.009 0.000 1.136 349 Y CB -0.240 38.213 38.460 -0.012 0.000 0.975 349 Y HN 0.164 nan 8.280 nan 0.000 0.498 350 L N -0.237 121.010 121.223 0.039 0.000 2.083 350 L HA -0.236 4.104 4.340 0.000 0.000 0.209 350 L C 2.461 179.270 176.870 -0.102 0.000 1.083 350 L CA 1.460 56.273 54.840 -0.044 0.000 0.752 350 L CB -0.585 41.516 42.059 0.071 0.000 0.899 350 L HN 0.320 nan 8.230 nan 0.000 0.433 351 I N 0.032 120.565 120.570 -0.061 0.000 2.226 351 I HA -0.306 3.864 4.170 0.000 0.000 0.245 351 I C 2.051 178.114 176.117 -0.090 0.000 1.100 351 I CA 1.682 62.949 61.300 -0.055 0.000 1.374 351 I CB -0.396 37.591 38.000 -0.023 0.000 1.057 351 I HN 0.339 nan 8.210 nan 0.000 0.413 352 N N -0.012 118.612 118.700 -0.127 0.000 2.166 352 N HA -0.152 4.588 4.740 0.000 0.000 0.186 352 N C 1.852 177.246 175.510 -0.194 0.000 1.019 352 N CA 0.986 53.950 53.050 -0.144 0.000 0.856 352 N CB 0.001 38.405 38.487 -0.139 0.000 0.993 352 N HN 0.075 nan 8.380 nan 0.000 0.426 353 V N 1.523 121.252 119.914 -0.309 0.000 2.287 353 V HA -0.237 3.883 4.120 0.000 0.000 0.248 353 V C 2.345 178.355 176.094 -0.139 0.000 1.053 353 V CA 1.574 63.713 62.300 -0.267 0.000 1.027 353 V CB -0.416 31.210 31.823 -0.327 0.000 0.646 353 V HN 0.313 nan 8.190 nan 0.000 0.447 354 R N -0.217 120.216 120.500 -0.111 0.000 2.073 354 R HA -0.029 4.311 4.340 0.000 0.000 0.234 354 R C 2.230 178.497 176.300 -0.055 0.000 1.134 354 R CA 1.330 57.391 56.100 -0.066 0.000 0.952 354 R CB -1.029 29.241 30.300 -0.049 0.000 0.850 354 R HN 0.446 nan 8.270 nan 0.000 0.433 355 L N 1.262 122.450 121.223 -0.059 0.000 2.131 355 L HA -0.151 4.189 4.340 0.000 0.000 0.210 355 L C 2.375 179.220 176.870 -0.043 0.000 1.092 355 L CA 1.617 56.431 54.840 -0.043 0.000 0.759 355 L CB -0.567 41.468 42.059 -0.040 0.000 0.903 355 L HN 0.254 nan 8.230 nan 0.000 0.435 356 S N -1.908 113.758 115.700 -0.057 0.000 2.507 356 S HA -0.082 4.388 4.470 0.000 0.000 0.235 356 S C 1.874 176.452 174.600 -0.037 0.000 0.988 356 S CA 1.034 59.205 58.200 -0.048 0.000 0.944 356 S CB -0.119 63.044 63.200 -0.062 0.000 0.762 356 S HN 0.323 nan 8.310 nan 0.000 0.526 357 S N 1.597 117.275 115.700 -0.037 0.000 2.446 357 S HA 0.089 4.559 4.470 0.000 0.000 0.225 357 S C 0.818 175.406 174.600 -0.020 0.000 1.016 357 S CA 0.329 58.512 58.200 -0.027 0.000 0.943 357 S CB -0.123 63.061 63.200 -0.027 0.000 0.786 357 S HN 0.937 nan 8.310 nan 0.000 0.508 358 E N 0.000 120.187 120.200 -0.021 0.000 2.725 358 E HA 0.000 4.350 4.350 0.000 0.000 0.291 358 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 358 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 358 E HN 0.000 nan 8.360 nan 0.000 0.440