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_D 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 0.000 175.443 175.510 -0.111 0.000 1.280 1 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 1 N CB 0.000 38.391 38.487 -0.159 0.000 1.341 2 A N 1.350 124.096 122.820 -0.123 0.000 1.978 2 A HA -0.110 4.210 4.320 0.000 0.000 0.220 2 A C 1.786 179.330 177.584 -0.066 0.000 1.170 2 A CA 1.599 53.569 52.037 -0.110 0.000 0.636 2 A CB -0.415 18.523 19.000 -0.102 0.000 0.810 2 A HN 0.381 nan 8.150 nan 0.000 0.448 3 E N -0.873 119.298 120.200 -0.049 0.000 2.347 3 E HA -0.027 4.323 4.350 0.000 0.000 0.196 3 E C 1.552 178.139 176.600 -0.021 0.000 1.008 3 E CA 0.592 56.973 56.400 -0.032 0.000 0.852 3 E CB -0.086 29.599 29.700 -0.026 0.000 0.783 3 E HN 0.747 nan 8.360 nan 0.000 0.505 4 I N -0.450 120.112 120.570 -0.012 0.000 2.512 4 I HA -0.173 3.997 4.170 0.000 0.000 0.247 4 I C 2.081 178.222 176.117 0.040 0.000 1.094 4 I CA 0.302 61.610 61.300 0.013 0.000 1.427 4 I CB 0.047 38.080 38.000 0.055 0.000 1.149 4 I HN 0.159 nan 8.210 nan 0.000 0.438 5 c N 0.904 119.512 118.600 0.013 0.000 2.446 5 c HA 0.018 4.588 4.570 0.000 0.000 0.279 5 c C 2.340 176.503 174.090 0.122 0.000 1.366 5 c CA 0.345 56.691 56.329 0.028 0.000 1.763 5 c CB -0.918 41.419 42.510 -0.288 0.000 1.929 5 c HN 0.426 nan 8.230 nan 0.000 0.509 6 L N 0.371 121.617 121.223 0.037 0.000 2.592 6 L HA 0.192 4.532 4.340 0.000 0.000 0.227 6 L C 0.537 177.413 176.870 0.010 0.000 1.127 6 L CA 0.084 54.943 54.840 0.031 0.000 0.884 6 L CB -0.353 41.696 42.059 -0.018 0.000 1.065 6 L HN 0.326 nan 8.230 nan 0.000 0.457 7 L N 1.900 123.132 121.223 0.014 0.000 2.461 7 L HA 0.170 4.510 4.340 0.000 0.000 0.272 7 L C -1.685 175.166 176.870 -0.030 0.000 1.197 7 L CA -1.598 53.232 54.840 -0.018 0.000 0.836 7 L CB 0.096 42.135 42.059 -0.033 0.000 1.105 7 L HN -0.110 nan 8.230 nan 0.000 0.477 8 P HA 0.060 nan 4.420 nan 0.000 0.272 8 P C -0.639 176.519 177.300 -0.237 0.000 1.223 8 P CA -0.467 62.562 63.100 -0.118 0.000 0.784 8 P CB 0.762 32.397 31.700 -0.107 0.000 0.923 9 L N 0.048 121.016 121.223 -0.426 0.000 2.467 9 L HA 0.431 4.771 4.340 0.000 0.000 0.270 9 L C -0.381 176.171 176.870 -0.530 0.000 1.205 9 L CA 0.447 54.870 54.840 -0.695 0.000 0.828 9 L CB 0.398 41.674 42.059 -1.306 0.000 1.101 9 L HN 0.251 nan 8.230 nan 0.000 0.479 10 D N 1.488 121.642 120.400 -0.409 0.000 2.602 10 D HA 0.222 4.862 4.640 0.000 0.000 0.245 10 D C 0.185 176.541 176.300 0.094 0.000 1.325 10 D CA -0.410 53.453 54.000 -0.228 0.000 0.952 10 D CB 0.991 41.729 40.800 -0.103 0.000 1.317 10 D HN 0.499 nan 8.370 nan 0.000 0.577 11 Y N 2.633 123.057 120.300 0.207 0.000 2.293 11 Y HA 0.220 4.770 4.550 0.000 0.000 0.291 11 Y C 1.965 177.958 175.900 0.155 0.000 1.137 11 Y CA 0.733 58.995 58.100 0.271 0.000 1.202 11 Y CB -0.639 37.896 38.460 0.125 0.000 0.990 11 Y HN 0.629 nan 8.280 nan 0.000 0.537 12 G N 0.074 109.012 108.800 0.230 0.000 2.760 12 G HA2 -0.183 3.777 3.960 0.000 0.000 0.246 12 G HA3 -0.183 3.777 3.960 0.000 0.000 0.246 12 G C -1.842 173.098 174.900 0.066 0.000 1.359 12 G CA -0.354 44.821 45.100 0.125 0.000 0.861 12 G HN 0.139 nan 8.290 nan 0.000 0.541 13 P HA 0.200 nan 4.420 nan 0.000 0.228 13 P C 1.210 178.494 177.300 -0.026 0.000 1.166 13 P CA 0.852 63.956 63.100 0.007 0.000 0.812 13 P CB 0.053 31.757 31.700 0.006 0.000 0.857 14 c N 1.140 119.699 118.600 -0.069 0.000 2.745 14 c HA 0.149 4.719 4.570 0.000 0.000 0.387 14 c C 1.744 175.772 174.090 -0.102 0.000 1.312 14 c CA -0.187 56.085 56.329 -0.094 0.000 2.204 14 c CB -0.613 41.820 42.510 -0.129 0.000 2.686 14 c HN 0.252 nan 8.230 nan 0.000 0.705 15 R N 0.564 121.011 120.500 -0.089 0.000 2.700 15 R HA 0.379 4.719 4.340 0.000 0.000 0.377 15 R C 0.219 176.465 176.300 -0.090 0.000 1.130 15 R CA -0.140 55.913 56.100 -0.077 0.000 1.055 15 R CB 0.178 30.447 30.300 -0.052 0.000 1.387 15 R HN 0.770 nan 8.270 nan 0.000 0.580 16 A N 0.658 123.408 122.820 -0.118 0.000 2.239 16 A HA 0.652 4.973 4.320 0.000 0.000 0.303 16 A C -0.271 177.235 177.584 -0.129 0.000 1.114 16 A CA -0.472 51.499 52.037 -0.111 0.000 0.871 16 A CB 0.652 19.586 19.000 -0.109 0.000 1.201 16 A HN 0.293 nan 8.150 nan 0.000 0.506 17 L N 0.773 121.933 121.223 -0.106 0.000 2.470 17 L HA 0.309 4.649 4.340 0.000 0.000 0.253 17 L C -1.349 175.470 176.870 -0.085 0.000 1.163 17 L CA 0.125 54.898 54.840 -0.113 0.000 0.932 17 L CB 0.453 42.453 42.059 -0.099 0.000 1.213 17 L HN 0.480 nan 8.230 nan 0.000 0.485 18 L N 2.762 123.934 121.223 -0.085 0.000 2.264 18 L HA 0.362 4.702 4.340 0.000 0.000 0.289 18 L C -0.075 176.739 176.870 -0.093 0.000 1.044 18 L CA -0.802 54.015 54.840 -0.038 0.000 0.807 18 L CB 1.600 43.684 42.059 0.042 0.000 1.192 18 L HN 0.301 nan 8.230 nan 0.000 0.425 19 L N 5.651 126.833 121.223 -0.070 0.000 2.500 19 L HA 0.223 4.563 4.340 0.000 0.000 0.272 19 L C 0.023 176.793 176.870 -0.167 0.000 1.149 19 L CA 0.867 55.627 54.840 -0.133 0.000 0.897 19 L CB -0.466 41.560 42.059 -0.054 0.000 1.178 19 L HN 0.545 nan 8.230 nan 0.000 0.473 20 R N 3.848 124.116 120.500 -0.386 0.000 2.905 20 R HA 0.478 4.818 4.340 0.000 0.000 0.260 20 R C -1.503 174.664 176.300 -0.222 0.000 1.086 20 R CA -0.793 55.135 56.100 -0.287 0.000 0.978 20 R CB 1.381 31.385 30.300 -0.493 0.000 1.215 20 R HN 0.443 nan 8.270 nan 0.000 0.480 21 Y N 0.275 120.806 120.300 0.386 0.000 2.446 21 Y HA 0.439 4.989 4.550 0.000 0.000 0.345 21 Y C -0.300 176.031 175.900 0.718 0.000 0.984 21 Y CA -0.838 57.579 58.100 0.528 0.000 1.058 21 Y CB 1.683 40.359 38.460 0.360 0.000 1.220 21 Y HN 0.481 nan 8.280 nan 0.000 0.455 22 Y N -0.000 120.623 120.300 0.539 0.000 2.553 22 Y HA 0.579 5.129 4.550 0.000 0.000 0.347 22 Y C -1.825 174.249 175.900 0.290 0.000 1.019 22 Y CA -2.443 55.868 58.100 0.352 0.000 1.032 22 Y CB 0.727 39.160 38.460 -0.045 0.000 1.284 22 Y HN 0.586 nan 8.280 nan 0.000 0.466 23 Y N 3.089 123.441 120.300 0.088 0.000 2.359 23 Y HA 0.292 4.842 4.550 0.000 0.000 0.334 23 Y C -0.263 175.569 175.900 -0.112 0.000 1.058 23 Y CA -0.204 57.830 58.100 -0.109 0.000 1.244 23 Y CB 0.594 39.036 38.460 -0.030 0.000 1.187 23 Y HN 0.792 nan 8.280 nan 0.000 0.510 24 D N 6.522 126.492 120.400 -0.716 0.000 2.359 24 D HA 0.114 4.754 4.640 0.000 0.000 0.230 24 D C 0.892 176.819 176.300 -0.621 0.000 1.118 24 D CA -0.414 53.331 54.000 -0.424 0.000 0.844 24 D CB 0.790 41.385 40.800 -0.342 0.000 1.059 24 D HN 0.857 nan 8.370 nan 0.000 0.493 25 R N 2.873 123.132 120.500 -0.403 0.000 2.189 25 R HA -0.136 4.204 4.340 0.000 0.000 0.223 25 R C 0.748 176.850 176.300 -0.331 0.000 1.092 25 R CA 1.046 56.931 56.100 -0.358 0.000 0.989 25 R CB -0.341 29.776 30.300 -0.305 0.000 0.876 25 R HN 0.361 nan 8.270 nan 0.000 0.457 26 Y N 1.798 122.048 120.300 -0.083 0.000 2.475 26 Y HA 0.010 4.560 4.550 0.000 0.000 0.289 26 Y C 2.392 178.255 175.900 -0.061 0.000 1.121 26 Y CA 1.330 59.403 58.100 -0.047 0.000 1.257 26 Y CB 0.118 38.565 38.460 -0.022 0.000 1.026 26 Y HN 0.279 nan 8.280 nan 0.000 0.555 27 T N -3.485 111.080 114.554 0.018 0.000 3.040 27 T HA 0.044 4.394 4.350 0.000 0.000 0.250 27 T C 0.626 175.273 174.700 -0.087 0.000 1.058 27 T CA -0.076 62.007 62.100 -0.028 0.000 0.988 27 T CB -0.270 68.577 68.868 -0.035 0.000 0.993 27 T HN 0.290 nan 8.240 nan 0.000 0.519 28 Q N 1.657 121.349 119.800 -0.180 0.000 2.416 28 Q HA -0.179 4.161 4.340 0.000 0.000 0.319 28 Q C -0.257 175.652 176.000 -0.151 0.000 1.318 28 Q CA 0.611 56.309 55.803 -0.175 0.000 0.915 28 Q CB -2.157 26.598 28.738 0.028 0.000 1.184 28 Q HN 0.880 nan 8.270 nan 0.000 0.444 29 S N -2.119 113.377 115.700 -0.341 0.000 2.588 29 S HA 0.634 5.104 4.470 0.000 0.000 0.275 29 S C -0.276 174.194 174.600 -0.216 0.000 1.130 29 S CA -1.047 57.081 58.200 -0.119 0.000 0.855 29 S CB 2.018 65.215 63.200 -0.005 0.000 1.116 29 S HN 0.281 nan 8.310 nan 0.000 0.472 30 c N 2.331 120.934 118.600 0.006 0.000 2.394 30 c HA 0.627 5.197 4.570 0.000 0.000 0.362 30 c C 0.806 174.977 174.090 0.135 0.000 1.268 30 c CA -0.482 55.844 56.329 -0.005 0.000 1.828 30 c CB -1.045 41.383 42.510 -0.136 0.000 2.442 30 c HN 0.779 nan 8.230 nan 0.000 0.549 31 R N 2.088 122.522 120.500 -0.109 0.000 2.873 31 R HA 0.486 4.826 4.340 0.000 0.000 0.264 31 R C -0.675 175.757 176.300 0.219 0.000 1.026 31 R CA -0.731 55.370 56.100 0.002 0.000 1.002 31 R CB 1.308 31.498 30.300 -0.183 0.000 1.174 31 R HN 0.687 nan 8.270 nan 0.000 0.488 32 Q N 1.117 121.060 119.800 0.238 0.000 2.259 32 Q HA 0.359 4.699 4.340 0.000 0.000 0.246 32 Q C -0.954 175.299 176.000 0.423 0.000 0.920 32 Q CA -0.195 55.663 55.803 0.092 0.000 0.895 32 Q CB 1.042 29.746 28.738 -0.057 0.000 1.220 32 Q HN 0.405 nan 8.270 nan 0.000 0.439 33 F N -0.913 119.091 119.950 0.090 0.000 2.685 33 F HA 0.601 5.128 4.527 0.000 0.000 0.315 33 F C -2.101 173.732 175.800 0.056 0.000 1.126 33 F CA -1.436 56.625 58.000 0.101 0.000 0.950 33 F CB 0.889 39.942 39.000 0.089 0.000 1.360 33 F HN 0.283 nan 8.300 nan 0.000 0.469 34 L N 3.514 124.721 121.223 -0.025 0.000 2.262 34 L HA 0.337 4.677 4.340 0.000 0.000 0.288 34 L C -1.085 175.673 176.870 -0.187 0.000 1.035 34 L CA -0.898 53.821 54.840 -0.200 0.000 0.820 34 L CB 0.813 42.788 42.059 -0.139 0.000 1.204 34 L HN 0.671 nan 8.230 nan 0.000 0.424 35 Y N 1.909 121.916 120.300 -0.488 0.000 2.299 35 Y HA 0.333 4.883 4.550 0.000 0.000 0.326 35 Y C 1.272 177.119 175.900 -0.088 0.000 1.164 35 Y CA -0.519 57.429 58.100 -0.252 0.000 1.234 35 Y CB 1.947 40.167 38.460 -0.400 0.000 1.219 35 Y HN 0.619 nan 8.280 nan 0.000 0.497 36 G N 2.272 110.853 108.800 -0.365 0.000 2.432 36 G HA2 0.143 4.103 3.960 0.000 0.000 0.219 36 G HA3 0.143 4.103 3.960 0.000 0.000 0.219 36 G C 1.072 175.635 174.900 -0.560 0.000 1.135 36 G CA 0.703 45.564 45.100 -0.400 0.000 0.767 36 G HN 1.664 nan 8.290 nan 0.000 0.550 37 G N -2.207 105.896 108.800 -1.163 0.000 2.296 37 G HA2 -0.112 3.848 3.960 0.000 0.000 0.188 37 G HA3 -0.112 3.848 3.960 0.000 0.000 0.188 37 G C 0.316 174.980 174.900 -0.393 0.000 1.000 37 G CA 0.348 45.055 45.100 -0.656 0.000 0.672 37 G HN 1.540 nan 8.290 nan 0.000 0.483 38 c N -1.445 116.900 118.600 -0.424 0.000 3.173 38 c HA 0.939 5.509 4.570 0.000 0.000 0.310 38 c C 0.625 174.790 174.090 0.125 0.000 1.306 38 c CA 0.106 56.423 56.329 -0.019 0.000 1.426 38 c CB 1.887 44.386 42.510 -0.018 0.000 1.800 38 c HN 0.921 nan 8.230 nan 0.000 0.470 39 E N 0.810 121.119 120.200 0.181 0.000 3.180 39 E HA -0.061 4.289 4.350 0.000 0.000 0.321 39 E C 0.903 177.648 176.600 0.242 0.000 1.452 39 E CA 2.540 59.028 56.400 0.147 0.000 1.710 39 E CB -1.815 27.935 29.700 0.084 0.000 1.867 39 E HN 2.846 nan 8.360 nan 0.000 0.513 40 G N 1.548 110.466 108.800 0.197 0.000 2.547 40 G HA2 -0.235 3.725 3.960 0.000 0.000 0.271 40 G HA3 -0.235 3.725 3.960 0.000 0.000 0.271 40 G C -0.095 174.835 174.900 0.050 0.000 1.209 40 G CA 1.748 46.950 45.100 0.171 0.000 0.959 40 G HN 1.281 nan 8.290 nan 0.000 0.563 41 N N -1.805 116.887 118.700 -0.013 0.000 3.157 41 N HA 0.759 5.499 4.740 0.000 0.000 0.291 41 N C 0.892 176.322 175.510 -0.133 0.000 1.515 41 N CA 0.707 53.718 53.050 -0.064 0.000 0.807 41 N CB 0.873 39.320 38.487 -0.066 0.000 1.672 41 N HN 1.544 nan 8.380 nan 0.000 0.592 42 A N -0.977 121.761 122.820 -0.136 0.000 2.167 42 A HA 0.019 4.339 4.320 0.000 0.000 0.214 42 A C 0.864 178.248 177.584 -0.333 0.000 1.151 42 A CA 0.618 52.531 52.037 -0.206 0.000 0.735 42 A CB -0.971 17.953 19.000 -0.125 0.000 0.802 42 A HN 0.642 nan 8.150 nan 0.000 0.467 43 N N 1.937 120.510 118.700 -0.211 0.000 3.178 43 N HA 0.045 4.785 4.740 0.000 0.000 0.300 43 N C -1.067 174.338 175.510 -0.176 0.000 1.242 43 N CA -0.032 52.946 53.050 -0.121 0.000 1.192 43 N CB -0.720 37.787 38.487 0.034 0.000 1.463 43 N HN 0.348 nan 8.380 nan 0.000 0.539 44 N N 2.026 120.380 118.700 -0.577 0.000 2.697 44 N HA 0.193 4.934 4.740 0.000 0.000 0.271 44 N C -2.002 173.064 175.510 -0.741 0.000 1.149 44 N CA -0.236 52.602 53.050 -0.353 0.000 0.939 44 N CB 0.105 38.372 38.487 -0.366 0.000 1.534 44 N HN -0.034 nan 8.380 nan 0.000 0.556 45 F N 2.079 122.029 119.950 0.000 0.000 2.576 45 F HA 0.416 4.944 4.527 0.000 0.000 0.313 45 F C 0.696 176.502 175.800 0.010 0.000 1.078 45 F CA -0.680 57.288 58.000 -0.054 0.000 0.921 45 F CB 1.096 40.138 39.000 0.071 0.000 1.232 45 F HN 0.272 nan 8.300 nan 0.000 0.459 46 Y N 0.048 120.547 120.300 0.333 0.000 2.314 46 Y HA 0.031 4.581 4.550 0.000 0.000 0.293 46 Y C 1.391 177.499 175.900 0.346 0.000 1.129 46 Y CA 0.926 59.188 58.100 0.269 0.000 1.201 46 Y CB -0.149 38.411 38.460 0.166 0.000 0.999 46 Y HN 0.548 nan 8.280 nan 0.000 0.541 47 T N -6.218 108.555 114.554 0.365 0.000 2.896 47 T HA 0.122 4.472 4.350 0.000 0.000 0.297 47 T C 0.209 174.651 174.700 -0.430 0.000 1.108 47 T CA -0.932 61.160 62.100 -0.012 0.000 1.004 47 T CB 0.814 69.717 68.868 0.058 0.000 1.159 47 T HN 0.287 nan 8.240 nan 0.000 0.499 48 W N 1.441 122.085 121.300 -1.094 0.000 2.335 48 W HA -0.101 4.559 4.660 0.000 0.000 0.311 48 W C 2.192 178.514 176.519 -0.329 0.000 1.213 48 W CA 1.987 58.874 57.345 -0.763 0.000 1.274 48 W CB -0.035 29.080 29.460 -0.575 0.000 1.148 48 W HN 1.024 nan 8.180 nan 0.000 0.498 49 E N 0.222 120.376 120.200 -0.077 0.000 2.085 49 E HA -0.280 4.070 4.350 0.000 0.000 0.194 49 E C 2.157 178.557 176.600 -0.334 0.000 0.994 49 E CA 1.813 58.108 56.400 -0.175 0.000 0.801 49 E CB -0.479 29.259 29.700 0.063 0.000 0.743 49 E HN 0.296 nan 8.360 nan 0.000 0.453 50 A N 0.873 123.557 122.820 -0.228 0.000 1.877 50 A HA -0.205 4.115 4.320 0.000 0.000 0.216 50 A C 2.579 179.834 177.584 -0.548 0.000 1.186 50 A CA 1.394 53.313 52.037 -0.196 0.000 0.620 50 A CB -1.299 17.733 19.000 0.054 0.000 0.822 50 A HN 0.604 nan 8.150 nan 0.000 0.443 51 c N -0.285 117.848 118.600 -0.779 0.000 2.432 51 c HA -0.139 4.431 4.570 0.000 0.000 0.277 51 c C 2.452 176.043 174.090 -0.832 0.000 1.249 51 c CA 1.729 57.319 56.329 -1.230 0.000 1.725 51 c CB -1.252 40.855 42.510 -0.670 0.000 2.028 51 c HN 0.740 nan 8.230 nan 0.000 0.477 52 D N 0.284 120.169 120.400 -0.857 0.000 2.123 52 D HA -0.151 4.489 4.640 0.000 0.000 0.196 52 D C 1.691 177.759 176.300 -0.386 0.000 0.992 52 D CA 1.945 55.506 54.000 -0.731 0.000 0.833 52 D CB -0.272 39.779 40.800 -1.249 0.000 0.954 52 D HN 0.519 nan 8.370 nan 0.000 0.455 53 D N -0.554 119.629 120.400 -0.361 0.000 2.117 53 D HA -0.039 4.601 4.640 0.000 0.000 0.198 53 D C 1.971 178.225 176.300 -0.077 0.000 0.982 53 D CA 1.383 55.269 54.000 -0.191 0.000 0.828 53 D CB -0.527 40.159 40.800 -0.189 0.000 0.967 53 D HN 0.303 nan 8.370 nan 0.000 0.464 54 A N -0.247 122.453 122.820 -0.200 0.000 1.969 54 A HA -0.112 4.208 4.320 0.000 0.000 0.218 54 A C 1.897 179.425 177.584 -0.093 0.000 1.169 54 A CA 0.878 52.850 52.037 -0.107 0.000 0.635 54 A CB -0.246 18.648 19.000 -0.175 0.000 0.810 54 A HN 0.352 nan 8.150 nan 0.000 0.445 55 c N -0.037 118.421 118.600 -0.237 0.000 2.760 55 c HA 0.158 4.728 4.570 0.000 0.000 0.293 55 c C 1.810 175.711 174.090 -0.314 0.000 1.383 55 c CA -0.987 55.118 56.329 -0.374 0.000 1.771 55 c CB -1.974 40.180 42.510 -0.592 0.000 2.353 55 c HN 0.887 nan 8.230 nan 0.000 0.578 56 W N 1.521 122.666 121.300 -0.259 0.000 2.465 56 W HA 0.080 4.740 4.660 0.000 0.000 0.268 56 W C 0.606 177.041 176.519 -0.141 0.000 1.242 56 W CA 0.531 57.766 57.345 -0.183 0.000 1.248 56 W CB -0.276 29.095 29.460 -0.149 0.000 1.118 56 W HN 0.296 nan 8.180 nan 0.000 0.587 57 R N 0.741 120.510 120.500 -1.218 0.000 2.522 57 R HA 0.372 4.712 4.340 0.000 0.000 0.283 57 R C -1.639 174.239 176.300 -0.704 0.000 1.074 57 R CA -0.536 54.883 56.100 -1.135 0.000 0.925 57 R CB 1.417 30.569 30.300 -1.913 0.000 1.205 57 R HN -0.174 nan 8.270 nan 0.000 0.436 58 I N 3.561 123.857 120.570 -0.457 0.000 2.418 58 I HA 0.401 4.571 4.170 0.000 0.000 0.287 58 I C 0.023 176.000 176.117 -0.233 0.000 1.008 58 I CA -0.643 60.463 61.300 -0.324 0.000 1.104 58 I CB 1.639 39.460 38.000 -0.299 0.000 1.264 58 I HN 0.669 nan 8.210 nan 0.000 0.438 59 E N 0.000 120.085 120.200 -0.192 0.000 0.000 59 E HA 0.000 4.350 4.350 0.000 0.000 0.000 59 E CA 0.000 56.318 56.400 -0.136 0.000 0.000 59 E CB 0.000 29.626 29.700 -0.123 0.000 0.000 59 E HN 0.000 nan 8.360 nan 0.000 0.000