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 1zr0_1_B DATA FIRST_RESID 1 DATA SEQUENCE NAEIcLLPLD YGPcRALLLR YYYDRYTQSC RQFLYGGcEG NANNFYTWEA DATA SEQUENCE CDDAcWRIE 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.447 175.510 -0.106 0.000 1.280 1 N CA 0.000 53.000 53.050 -0.084 0.000 0.885 1 N CB 0.000 38.393 38.487 -0.156 0.000 1.341 2 A N 1.400 124.152 122.820 -0.113 0.000 1.972 2 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 2 A C 1.751 179.302 177.584 -0.056 0.000 1.169 2 A CA 1.308 53.285 52.037 -0.100 0.000 0.635 2 A CB -0.240 18.704 19.000 -0.093 0.000 0.810 2 A HN 0.144 nan 8.150 nan 0.000 0.446 3 E N -0.259 119.917 120.200 -0.041 0.000 2.265 3 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 3 E C 1.720 178.311 176.600 -0.013 0.000 0.996 3 E CA 0.919 57.304 56.400 -0.024 0.000 0.832 3 E CB -0.163 29.526 29.700 -0.019 0.000 0.756 3 E HN 0.775 nan 8.360 nan 0.000 0.491 4 I N -0.905 119.663 120.570 -0.004 0.000 2.899 4 I HA -0.136 4.034 4.170 -0.000 0.000 0.257 4 I C 2.181 178.331 176.117 0.054 0.000 1.115 4 I CA 0.192 61.506 61.300 0.023 0.000 1.451 4 I CB -0.066 37.972 38.000 0.064 0.000 1.251 4 I HN 0.031 nan 8.210 nan 0.000 0.456 5 c N 1.067 119.683 118.600 0.027 0.000 2.432 5 c HA -0.033 4.537 4.570 -0.000 0.000 0.280 5 c C 2.323 176.499 174.090 0.143 0.000 1.353 5 c CA 0.546 56.895 56.329 0.033 0.000 1.766 5 c CB -0.915 41.412 42.510 -0.305 0.000 1.924 5 c HN 0.420 nan 8.230 nan 0.000 0.509 6 L N 0.161 121.417 121.223 0.054 0.000 2.611 6 L HA 0.224 4.564 4.340 -0.000 0.000 0.229 6 L C 0.294 177.176 176.870 0.021 0.000 1.137 6 L CA 0.052 54.917 54.840 0.042 0.000 0.901 6 L CB -0.300 41.752 42.059 -0.012 0.000 1.098 6 L HN 0.310 nan 8.230 nan 0.000 0.456 7 L N 1.428 122.668 121.223 0.029 0.000 2.395 7 L HA 0.284 4.623 4.340 -0.000 0.000 0.269 7 L C -1.864 174.994 176.870 -0.020 0.000 1.133 7 L CA -1.731 53.105 54.840 -0.007 0.000 0.812 7 L CB 0.347 42.392 42.059 -0.022 0.000 1.125 7 L HN -0.140 nan 8.230 nan 0.000 0.452 8 P HA 0.077 nan 4.420 nan 0.000 0.277 8 P C -0.544 176.615 177.300 -0.235 0.000 1.240 8 P CA -0.711 62.319 63.100 -0.116 0.000 0.798 8 P CB 0.949 32.585 31.700 -0.106 0.000 0.979 9 L N 2.385 123.350 121.223 -0.430 0.000 2.573 9 L HA 0.036 4.376 4.340 -0.000 0.000 0.290 9 L C 0.283 176.854 176.870 -0.498 0.000 1.247 9 L CA 1.390 55.797 54.840 -0.721 0.000 0.876 9 L CB -0.858 40.581 42.059 -1.033 0.000 1.123 9 L HN 0.387 nan 8.230 nan 0.000 0.505 10 D N 2.870 123.041 120.400 -0.381 0.000 2.476 10 D HA 0.141 4.780 4.640 -0.000 0.000 0.251 10 D C 0.194 176.580 176.300 0.143 0.000 1.291 10 D CA -0.329 53.575 54.000 -0.160 0.000 0.939 10 D CB 0.582 41.347 40.800 -0.057 0.000 1.221 10 D HN 0.391 nan 8.370 nan 0.000 0.567 11 Y N 2.556 122.957 120.300 0.169 0.000 2.421 11 Y HA 0.189 4.739 4.550 -0.000 0.000 0.292 11 Y C 1.965 177.963 175.900 0.163 0.000 1.136 11 Y CA 0.745 59.009 58.100 0.274 0.000 1.255 11 Y CB -0.612 37.927 38.460 0.131 0.000 0.991 11 Y HN 0.630 nan 8.280 nan 0.000 0.552 12 G N 0.340 109.292 108.800 0.253 0.000 2.782 12 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.228 12 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.228 12 G C -1.746 173.194 174.900 0.067 0.000 1.372 12 G CA -0.296 44.884 45.100 0.132 0.000 0.862 12 G HN 0.162 nan 8.290 nan 0.000 0.547 13 P HA 0.242 nan 4.420 nan 0.000 0.245 13 P C 0.930 178.210 177.300 -0.033 0.000 1.203 13 P CA 0.474 63.575 63.100 0.003 0.000 0.792 13 P CB 0.210 31.913 31.700 0.005 0.000 0.997 14 c N 0.779 119.332 118.600 -0.078 0.000 2.580 14 c HA 0.280 4.850 4.570 -0.000 0.000 0.371 14 c C 1.746 175.768 174.090 -0.113 0.000 1.308 14 c CA -0.320 55.949 56.329 -0.101 0.000 2.428 14 c CB -0.167 42.257 42.510 -0.144 0.000 2.529 14 c HN 0.204 nan 8.230 nan 0.000 0.657 15 R N 0.683 121.125 120.500 -0.097 0.000 2.609 15 R HA 0.363 4.703 4.340 -0.000 0.000 0.326 15 R C 0.249 176.491 176.300 -0.098 0.000 1.090 15 R CA -0.152 55.895 56.100 -0.087 0.000 1.072 15 R CB 0.151 30.416 30.300 -0.059 0.000 1.330 15 R HN 0.766 nan 8.270 nan 0.000 0.572 16 A N 0.431 123.176 122.820 -0.127 0.000 2.239 16 A HA 0.596 4.916 4.320 -0.000 0.000 0.303 16 A C -0.304 177.199 177.584 -0.134 0.000 1.114 16 A CA -0.465 51.503 52.037 -0.115 0.000 0.871 16 A CB 0.613 19.546 19.000 -0.113 0.000 1.201 16 A HN 0.298 nan 8.150 nan 0.000 0.506 17 L N 0.808 121.967 121.223 -0.106 0.000 2.457 17 L HA 0.320 4.660 4.340 -0.000 0.000 0.252 17 L C -1.294 175.526 176.870 -0.082 0.000 1.132 17 L CA 0.152 54.925 54.840 -0.112 0.000 0.938 17 L CB 0.392 42.392 42.059 -0.099 0.000 1.246 17 L HN 0.481 nan 8.230 nan 0.000 0.476 18 L N 2.651 123.827 121.223 -0.077 0.000 2.275 18 L HA 0.368 4.708 4.340 -0.000 0.000 0.288 18 L C -0.126 176.697 176.870 -0.078 0.000 1.046 18 L CA -0.813 54.011 54.840 -0.026 0.000 0.805 18 L CB 1.726 43.818 42.059 0.053 0.000 1.193 18 L HN 0.292 nan 8.230 nan 0.000 0.426 19 L N 5.478 126.665 121.223 -0.060 0.000 2.477 19 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 19 L C -0.024 176.767 176.870 -0.132 0.000 1.157 19 L CA 0.822 55.590 54.840 -0.121 0.000 0.889 19 L CB -0.375 41.656 42.059 -0.048 0.000 1.158 19 L HN 0.531 nan 8.230 nan 0.000 0.473 20 R N 3.717 124.011 120.500 -0.345 0.000 2.869 20 R HA 0.496 4.835 4.340 -0.000 0.000 0.263 20 R C -1.505 174.679 176.300 -0.193 0.000 1.066 20 R CA -0.791 55.167 56.100 -0.236 0.000 0.960 20 R CB 1.325 31.320 30.300 -0.510 0.000 1.221 20 R HN 0.452 nan 8.270 nan 0.000 0.474 21 Y N 0.106 120.616 120.300 0.349 0.000 2.485 21 Y HA 0.485 5.035 4.550 0.000 0.000 0.345 21 Y C -0.247 176.078 175.900 0.707 0.000 0.998 21 Y CA -0.817 57.592 58.100 0.515 0.000 1.059 21 Y CB 1.730 40.396 38.460 0.344 0.000 1.234 21 Y HN 0.502 nan 8.280 nan 0.000 0.461 22 Y N -0.410 120.224 120.300 0.557 0.000 2.553 22 Y HA 0.578 5.128 4.550 -0.000 0.000 0.347 22 Y C -1.913 174.160 175.900 0.287 0.000 1.019 22 Y CA -2.449 55.869 58.100 0.363 0.000 1.032 22 Y CB 0.713 39.147 38.460 -0.045 0.000 1.284 22 Y HN 0.586 nan 8.280 nan 0.000 0.466 23 Y N 2.838 123.168 120.300 0.049 0.000 2.393 23 Y HA 0.357 4.907 4.550 -0.000 0.000 0.338 23 Y C -0.556 175.266 175.900 -0.129 0.000 1.029 23 Y CA -0.392 57.632 58.100 -0.127 0.000 1.239 23 Y CB 0.664 39.102 38.460 -0.036 0.000 1.170 23 Y HN 0.816 nan 8.280 nan 0.000 0.515 24 D N 5.051 124.971 120.400 -0.800 0.000 2.373 24 D HA 0.173 4.813 4.640 -0.000 0.000 0.227 24 D C 0.747 176.642 176.300 -0.675 0.000 1.091 24 D CA -0.690 53.020 54.000 -0.485 0.000 0.840 24 D CB 0.841 41.458 40.800 -0.304 0.000 1.060 24 D HN 0.715 nan 8.370 nan 0.000 0.502 25 R N 2.476 122.691 120.500 -0.476 0.000 2.189 25 R HA -0.083 4.257 4.340 -0.000 0.000 0.218 25 R C 0.754 176.833 176.300 -0.369 0.000 1.074 25 R CA 1.151 57.011 56.100 -0.400 0.000 0.991 25 R CB -0.537 29.591 30.300 -0.287 0.000 0.883 25 R HN 0.353 nan 8.270 nan 0.000 0.457 26 Y N 1.321 121.569 120.300 -0.087 0.000 2.475 26 Y HA 0.053 4.603 4.550 -0.000 0.000 0.289 26 Y C 2.104 177.967 175.900 -0.061 0.000 1.121 26 Y CA 1.188 59.258 58.100 -0.049 0.000 1.257 26 Y CB 0.027 38.473 38.460 -0.024 0.000 1.026 26 Y HN 0.309 nan 8.280 nan 0.000 0.555 27 T N -3.570 110.986 114.554 0.003 0.000 3.040 27 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 27 T C 0.524 175.172 174.700 -0.087 0.000 1.058 27 T CA -0.083 61.999 62.100 -0.030 0.000 0.988 27 T CB -0.243 68.606 68.868 -0.032 0.000 0.993 27 T HN 0.304 nan 8.240 nan 0.000 0.519 28 Q N 1.514 121.200 119.800 -0.189 0.000 2.435 28 Q HA -0.168 4.172 4.340 -0.000 0.000 0.312 28 Q C -0.308 175.611 176.000 -0.135 0.000 1.333 28 Q CA 0.606 56.312 55.803 -0.160 0.000 0.883 28 Q CB -2.438 26.316 28.738 0.026 0.000 1.170 28 Q HN 0.871 nan 8.270 nan 0.000 0.443 29 S N -2.095 113.399 115.700 -0.344 0.000 2.550 29 S HA 0.633 5.103 4.470 -0.000 0.000 0.270 29 S C -0.286 174.194 174.600 -0.200 0.000 1.145 29 S CA -1.001 57.135 58.200 -0.107 0.000 0.852 29 S CB 1.857 65.060 63.200 0.005 0.000 1.119 29 S HN 0.295 nan 8.310 nan 0.000 0.465 30 C N 2.446 121.760 119.300 0.024 0.000 2.464 30 C HA 0.629 5.089 4.460 -0.000 0.000 0.370 30 C C 0.807 175.907 174.990 0.183 0.000 1.267 30 C CA -0.511 58.511 59.018 0.007 0.000 1.781 30 C CB -1.359 26.264 27.740 -0.196 0.000 2.431 30 C HN 0.775 nan 8.230 nan 0.000 0.556 31 R N 2.002 122.468 120.500 -0.057 0.000 2.832 31 R HA 0.492 4.832 4.340 -0.000 0.000 0.271 31 R C -0.604 175.819 176.300 0.206 0.000 0.996 31 R CA -0.674 55.445 56.100 0.033 0.000 0.977 31 R CB 1.373 31.588 30.300 -0.143 0.000 1.168 31 R HN 0.682 nan 8.270 nan 0.000 0.482 32 Q N 1.143 121.055 119.800 0.186 0.000 2.260 32 Q HA 0.362 4.702 4.340 -0.000 0.000 0.242 32 Q C -0.933 175.299 176.000 0.386 0.000 0.932 32 Q CA -0.183 55.633 55.803 0.021 0.000 0.891 32 Q CB 0.910 29.549 28.738 -0.165 0.000 1.222 32 Q HN 0.404 nan 8.270 nan 0.000 0.453 33 F N -1.137 118.874 119.950 0.100 0.000 2.692 33 F HA 0.646 5.173 4.527 -0.000 0.000 0.320 33 F C -1.951 173.895 175.800 0.076 0.000 1.123 33 F CA -1.486 56.595 58.000 0.134 0.000 0.961 33 F CB 0.900 39.985 39.000 0.141 0.000 1.383 33 F HN 0.268 nan 8.300 nan 0.000 0.483 34 L N 2.952 124.168 121.223 -0.011 0.000 2.295 34 L HA 0.345 4.685 4.340 -0.000 0.000 0.281 34 L C -1.236 175.557 176.870 -0.129 0.000 1.018 34 L CA -0.882 53.851 54.840 -0.179 0.000 0.841 34 L CB 1.034 43.014 42.059 -0.133 0.000 1.218 34 L HN 0.680 nan 8.230 nan 0.000 0.424 35 Y N 1.840 121.886 120.300 -0.423 0.000 2.299 35 Y HA 0.363 4.913 4.550 -0.000 0.000 0.326 35 Y C 1.213 177.063 175.900 -0.083 0.000 1.164 35 Y CA -0.516 57.471 58.100 -0.189 0.000 1.234 35 Y CB 1.991 40.239 38.460 -0.353 0.000 1.219 35 Y HN 0.583 nan 8.280 nan 0.000 0.497 36 G N 1.923 110.455 108.800 -0.448 0.000 2.650 36 G HA2 0.259 4.219 3.960 -0.000 0.000 0.214 36 G HA3 0.259 4.219 3.960 -0.000 0.000 0.214 36 G C 1.033 175.587 174.900 -0.578 0.000 1.136 36 G CA 0.417 45.264 45.100 -0.422 0.000 0.789 36 G HN 1.625 nan 8.290 nan 0.000 0.536 37 G N -1.850 106.252 108.800 -1.163 0.000 2.218 37 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 37 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 37 G C 0.353 175.046 174.900 -0.345 0.000 0.994 37 G CA 0.346 45.078 45.100 -0.613 0.000 0.637 37 G HN 1.594 nan 8.290 nan 0.000 0.505 38 c N -1.421 116.950 118.600 -0.382 0.000 3.239 38 c HA 0.873 5.443 4.570 -0.000 0.000 0.317 38 c C 0.674 174.825 174.090 0.101 0.000 1.310 38 c CA 0.377 56.697 56.329 -0.015 0.000 1.371 38 c CB 1.359 43.855 42.510 -0.023 0.000 1.714 38 c HN 1.156 nan 8.230 nan 0.000 0.473 39 E N 1.161 121.455 120.200 0.157 0.000 3.259 39 E HA -0.025 4.325 4.350 -0.000 0.000 0.332 39 E C 0.927 177.669 176.600 0.236 0.000 1.477 39 E CA 1.958 58.443 56.400 0.141 0.000 1.742 39 E CB -1.718 28.031 29.700 0.082 0.000 1.842 39 E HN 2.744 nan 8.360 nan 0.000 0.499 40 G N 1.217 110.134 108.800 0.194 0.000 2.525 40 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 40 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 40 G C -0.422 174.512 174.900 0.057 0.000 1.238 40 G CA 1.023 46.232 45.100 0.182 0.000 0.926 40 G HN 1.228 nan 8.290 nan 0.000 0.574 41 N N -1.719 116.977 118.700 -0.007 0.000 3.102 41 N HA 0.765 5.505 4.740 -0.000 0.000 0.299 41 N C 0.985 176.418 175.510 -0.129 0.000 1.482 41 N CA 0.738 53.752 53.050 -0.059 0.000 0.785 41 N CB 0.867 39.319 38.487 -0.059 0.000 1.680 41 N HN 1.597 nan 8.380 nan 0.000 0.594 42 A N -0.950 121.792 122.820 -0.129 0.000 2.168 42 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 42 A C 0.840 178.228 177.584 -0.327 0.000 1.152 42 A CA 0.642 52.556 52.037 -0.205 0.000 0.716 42 A CB -1.029 17.898 19.000 -0.122 0.000 0.794 42 A HN 0.641 nan 8.150 nan 0.000 0.465 43 N N 1.946 120.524 118.700 -0.203 0.000 3.178 43 N HA 0.049 4.788 4.740 -0.000 0.000 0.300 43 N C -1.066 174.342 175.510 -0.170 0.000 1.242 43 N CA 0.001 52.981 53.050 -0.116 0.000 1.192 43 N CB -0.724 37.797 38.487 0.058 0.000 1.463 43 N HN 0.337 nan 8.380 nan 0.000 0.539 44 N N 2.332 120.676 118.700 -0.593 0.000 2.812 44 N HA 0.159 4.899 4.740 -0.000 0.000 0.262 44 N C -1.963 173.102 175.510 -0.741 0.000 1.241 44 N CA -0.244 52.593 53.050 -0.356 0.000 0.854 44 N CB -0.087 38.175 38.487 -0.374 0.000 1.506 44 N HN -0.023 nan 8.380 nan 0.000 0.576 45 F N 1.722 121.680 119.950 0.013 0.000 2.577 45 F HA 0.431 4.958 4.527 -0.000 0.000 0.318 45 F C 0.821 176.622 175.800 0.001 0.000 1.065 45 F CA -0.678 57.299 58.000 -0.038 0.000 0.929 45 F CB 1.033 40.074 39.000 0.068 0.000 1.237 45 F HN 0.257 nan 8.300 nan 0.000 0.468 46 Y N -0.062 120.426 120.300 0.314 0.000 2.457 46 Y HA 0.065 4.615 4.550 -0.000 0.000 0.292 46 Y C 1.232 177.319 175.900 0.311 0.000 1.125 46 Y CA 0.702 58.953 58.100 0.251 0.000 1.254 46 Y CB -0.123 38.429 38.460 0.154 0.000 1.012 46 Y HN 0.535 nan 8.280 nan 0.000 0.555 47 T N -6.481 108.277 114.554 0.340 0.000 2.894 47 T HA 0.105 4.455 4.350 -0.000 0.000 0.309 47 T C 0.120 174.514 174.700 -0.509 0.000 1.208 47 T CA -0.971 61.107 62.100 -0.037 0.000 1.016 47 T CB 0.575 69.476 68.868 0.055 0.000 1.192 47 T HN 0.256 nan 8.240 nan 0.000 0.491 48 W N 1.540 122.152 121.300 -1.147 0.000 2.338 48 W HA -0.063 4.597 4.660 -0.000 0.000 0.304 48 W C 2.080 178.390 176.519 -0.348 0.000 1.212 48 W CA 2.017 58.866 57.345 -0.826 0.000 1.264 48 W CB -0.055 29.059 29.460 -0.576 0.000 1.142 48 W HN 0.974 nan 8.180 nan 0.000 0.512 49 E N 0.611 120.765 120.200 -0.077 0.000 2.058 49 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 49 E C 2.211 178.611 176.600 -0.334 0.000 0.997 49 E CA 2.362 58.665 56.400 -0.161 0.000 0.801 49 E CB -0.781 28.953 29.700 0.057 0.000 0.746 49 E HN 0.223 nan 8.360 nan 0.000 0.450 50 A N 0.167 122.846 122.820 -0.234 0.000 1.883 50 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 50 A C 2.669 179.908 177.584 -0.576 0.000 1.186 50 A CA 1.599 53.511 52.037 -0.209 0.000 0.624 50 A CB -1.402 17.628 19.000 0.052 0.000 0.822 50 A HN 0.563 nan 8.150 nan 0.000 0.444 51 C N -0.440 118.352 119.300 -0.846 0.000 2.413 51 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 51 C C 2.486 176.955 174.990 -0.868 0.000 1.236 51 C CA 1.785 60.035 59.018 -1.280 0.000 1.735 51 C CB -1.247 26.063 27.740 -0.717 0.000 2.031 51 C HN 0.752 nan 8.230 nan 0.000 0.474 52 D N 0.251 120.112 120.400 -0.898 0.000 2.104 52 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 52 D C 1.738 177.795 176.300 -0.405 0.000 0.994 52 D CA 1.892 55.424 54.000 -0.780 0.000 0.830 52 D CB -0.302 39.711 40.800 -1.311 0.000 0.959 52 D HN 0.521 nan 8.370 nan 0.000 0.452 53 D N -0.150 120.027 120.400 -0.373 0.000 2.097 53 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 53 D C 2.020 178.260 176.300 -0.100 0.000 0.989 53 D CA 1.462 55.339 54.000 -0.206 0.000 0.827 53 D CB -0.636 40.045 40.800 -0.198 0.000 0.966 53 D HN 0.315 nan 8.370 nan 0.000 0.456 54 A N 0.037 122.725 122.820 -0.221 0.000 1.972 54 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 54 A C 1.913 179.445 177.584 -0.088 0.000 1.169 54 A CA 1.080 53.042 52.037 -0.125 0.000 0.635 54 A CB -0.320 18.574 19.000 -0.176 0.000 0.810 54 A HN 0.374 nan 8.150 nan 0.000 0.446 55 c N -0.166 118.296 118.600 -0.230 0.000 2.647 55 c HA 0.183 4.752 4.570 -0.000 0.000 0.296 55 c C 1.779 175.688 174.090 -0.301 0.000 1.403 55 c CA -1.029 55.076 56.329 -0.373 0.000 1.781 55 c CB -1.979 40.161 42.510 -0.616 0.000 2.464 55 c HN 0.878 nan 8.230 nan 0.000 0.559 56 W N 1.454 122.594 121.300 -0.268 0.000 2.402 56 W HA 0.062 4.722 4.660 -0.000 0.000 0.286 56 W C 0.683 177.110 176.519 -0.153 0.000 1.221 56 W CA 0.647 57.877 57.345 -0.192 0.000 1.257 56 W CB -0.336 29.033 29.460 -0.152 0.000 1.120 56 W HN 0.287 nan 8.180 nan 0.000 0.551 57 R N 0.641 120.406 120.500 -1.225 0.000 2.564 57 R HA 0.423 4.762 4.340 -0.000 0.000 0.284 57 R C -1.506 174.369 176.300 -0.709 0.000 1.031 57 R CA -0.594 54.840 56.100 -1.110 0.000 0.904 57 R CB 1.691 30.902 30.300 -1.815 0.000 1.199 57 R HN -0.182 nan 8.270 nan 0.000 0.443 58 I N 3.538 123.830 120.570 -0.463 0.000 2.447 58 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 58 I C -0.082 175.894 176.117 -0.235 0.000 1.023 58 I CA -0.613 60.489 61.300 -0.329 0.000 1.083 58 I CB 1.674 39.497 38.000 -0.296 0.000 1.245 58 I HN 0.673 nan 8.210 nan 0.000 0.434 59 E N 0.000 120.084 120.200 -0.193 0.000 0.000 59 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 59 E CA 0.000 56.319 56.400 -0.135 0.000 0.000 59 E CB 0.000 29.627 29.700 -0.122 0.000 0.000 59 E HN 0.000 nan 8.360 nan 0.000 0.000