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 2fpd_1_D DATA FIRST_RESID -1 DATA SEQUENCE GSEQTHRAIF RFVPRHEDEL ELEVDDPLLV ELQAEDYWYE AYNXRTGARG DATA SEQUENCE VFPAYYAIEV TK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -1 G C 0.000 174.902 174.900 0.004 0.000 0.946 -1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 0 S N -1.025 114.678 115.700 0.006 0.000 2.666 0 S HA 0.356 4.824 4.470 -0.002 0.000 0.239 0 S C 0.233 174.850 174.600 0.028 0.000 1.031 0 S CA 0.350 58.553 58.200 0.005 0.000 1.015 0 S CB 0.076 63.272 63.200 -0.007 0.000 0.981 0 S HN 0.415 nan 8.310 nan 0.000 0.547 1 E N 1.934 122.152 120.200 0.029 0.000 2.283 1 E HA 0.291 4.640 4.350 -0.002 0.000 0.267 1 E C -0.271 176.358 176.600 0.047 0.000 1.045 1 E CA -0.452 55.969 56.400 0.034 0.000 0.884 1 E CB 0.535 30.245 29.700 0.017 0.000 1.106 1 E HN 0.365 nan 8.360 nan 0.000 0.408 2 Q N 0.596 120.424 119.800 0.047 0.000 2.304 2 Q HA -0.052 4.287 4.340 -0.002 0.000 0.301 2 Q C 0.130 176.147 176.000 0.028 0.000 1.063 2 Q CA 0.926 56.759 55.803 0.050 0.000 0.947 2 Q CB 0.501 29.257 28.738 0.030 0.000 1.201 2 Q HN 0.794 nan 8.270 nan 0.000 0.389 3 T N -0.104 114.485 114.554 0.058 0.000 2.964 3 T HA 0.204 4.552 4.350 -0.002 0.000 0.249 3 T C -0.151 174.420 174.700 -0.215 0.000 1.000 3 T CA 0.044 62.133 62.100 -0.018 0.000 0.992 3 T CB 0.201 69.138 68.868 0.115 0.000 1.087 3 T HN 0.704 nan 8.240 nan 0.000 0.489 4 H N 0.030 119.076 119.070 -0.041 0.000 2.977 4 H HA 0.808 5.363 4.556 -0.003 0.000 0.350 4 H C -0.941 174.363 175.328 -0.040 0.000 1.238 4 H CA -0.997 55.025 56.048 -0.043 0.000 1.124 4 H CB 1.630 31.355 29.762 -0.062 0.000 1.866 4 H HN 0.168 nan 8.280 nan 0.000 0.550 5 R N 0.887 121.442 120.500 0.092 0.000 2.574 5 R HA 0.764 5.103 4.340 -0.002 0.000 0.288 5 R C -1.261 175.025 176.300 -0.024 0.000 1.004 5 R CA -0.934 55.169 56.100 0.005 0.000 0.895 5 R CB 1.494 31.781 30.300 -0.021 0.000 1.191 5 R HN 0.784 nan 8.270 nan 0.000 0.444 6 A N 4.423 127.192 122.820 -0.084 0.000 2.425 6 A HA 0.278 4.597 4.320 -0.002 0.000 0.249 6 A C 1.001 178.497 177.584 -0.146 0.000 1.084 6 A CA -0.377 51.586 52.037 -0.124 0.000 0.781 6 A CB -0.043 18.866 19.000 -0.152 0.000 1.019 6 A HN 0.877 nan 8.150 nan 0.000 0.490 7 I N -2.330 118.100 120.570 -0.232 0.000 4.288 7 I HA 0.486 4.654 4.170 -0.002 0.000 0.331 7 I C -0.809 174.912 176.117 -0.660 0.000 1.322 7 I CA -0.168 60.862 61.300 -0.451 0.000 1.149 7 I CB 0.318 37.956 38.000 -0.603 0.000 1.112 7 I HN 0.298 nan 8.210 nan 0.000 0.403 8 F N 1.575 121.372 119.950 -0.255 0.000 2.576 8 F HA 0.604 5.129 4.527 -0.002 0.000 0.313 8 F C 0.269 175.932 175.800 -0.228 0.000 1.078 8 F CA -1.152 56.612 58.000 -0.393 0.000 0.921 8 F CB 1.347 39.751 39.000 -0.994 0.000 1.232 8 F HN -0.176 nan 8.300 nan 0.000 0.459 9 R N 1.802 122.371 120.500 0.115 0.000 2.491 9 R HA 0.429 4.767 4.340 -0.002 0.000 0.283 9 R C -1.757 174.757 176.300 0.357 0.000 1.072 9 R CA 0.189 56.386 56.100 0.163 0.000 1.048 9 R CB 0.183 30.548 30.300 0.108 0.000 0.983 9 R HN 0.503 nan 8.270 nan 0.000 0.450 10 F N 5.302 125.372 119.950 0.200 0.000 2.579 10 F HA 0.403 4.928 4.527 -0.003 0.000 0.325 10 F C -1.580 174.311 175.800 0.153 0.000 1.162 10 F CA -0.913 57.255 58.000 0.279 0.000 0.946 10 F CB 1.528 40.751 39.000 0.372 0.000 1.211 10 F HN 0.231 nan 8.300 nan 0.000 0.447 11 V N 7.796 127.503 119.914 -0.344 0.000 2.347 11 V HA 0.407 4.526 4.120 -0.002 0.000 0.280 11 V C -2.051 173.674 176.094 -0.615 0.000 1.021 11 V CA -1.803 60.289 62.300 -0.346 0.000 0.847 11 V CB 1.157 32.886 31.823 -0.158 0.000 0.990 11 V HN 0.630 nan 8.190 nan 0.000 0.444 12 P HA 0.282 nan 4.420 nan 0.000 0.267 12 P C 0.344 177.471 177.300 -0.287 0.000 1.200 12 P CA -0.028 62.834 63.100 -0.397 0.000 0.772 12 P CB 0.761 32.375 31.700 -0.143 0.000 0.855 13 R N 0.196 120.504 120.500 -0.320 0.000 2.513 13 R HA 0.139 4.477 4.340 -0.002 0.000 0.245 13 R C -0.102 175.867 176.300 -0.551 0.000 0.908 13 R CA -0.059 55.773 56.100 -0.447 0.000 1.023 13 R CB 0.369 30.316 30.300 -0.589 0.000 1.338 13 R HN 0.670 nan 8.270 nan 0.000 0.575 14 H N -0.760 118.326 119.070 0.027 0.000 2.622 14 H HA 0.153 4.707 4.556 -0.002 0.000 0.363 14 H C 0.277 175.624 175.328 0.031 0.000 1.151 14 H CA -0.693 55.375 56.048 0.033 0.000 1.184 14 H CB 2.289 32.080 29.762 0.048 0.000 1.643 14 H HN -0.230 nan 8.280 nan 0.000 0.531 15 E N 1.109 121.387 120.200 0.131 0.000 2.097 15 E HA -0.211 4.138 4.350 -0.002 0.000 0.196 15 E C 1.137 177.786 176.600 0.081 0.000 1.000 15 E CA 1.970 58.417 56.400 0.077 0.000 0.804 15 E CB -0.025 29.706 29.700 0.052 0.000 0.740 15 E HN 0.784 nan 8.360 nan 0.000 0.454 16 D N -0.410 120.039 120.400 0.081 0.000 2.349 16 D HA -0.046 4.593 4.640 -0.002 0.000 0.224 16 D C -0.181 176.201 176.300 0.137 0.000 1.029 16 D CA 0.060 54.102 54.000 0.069 0.000 0.879 16 D CB -0.402 40.397 40.800 -0.002 0.000 0.906 16 D HN 0.215 nan 8.370 nan 0.000 0.528 17 E N -0.130 120.196 120.200 0.210 0.000 2.373 17 E HA 0.327 4.676 4.350 -0.002 0.000 0.263 17 E C -0.664 176.127 176.600 0.318 0.000 1.073 17 E CA -0.849 55.767 56.400 0.361 0.000 0.894 17 E CB 1.474 31.462 29.700 0.479 0.000 1.008 17 E HN 0.071 nan 8.360 nan 0.000 0.420 18 L N 2.070 123.560 121.223 0.445 0.000 2.287 18 L HA 0.212 4.551 4.340 -0.002 0.000 0.287 18 L C -0.285 176.802 176.870 0.362 0.000 1.022 18 L CA -0.209 54.834 54.840 0.339 0.000 0.814 18 L CB 1.282 43.557 42.059 0.360 0.000 1.217 18 L HN 0.489 nan 8.230 nan 0.000 0.420 19 E N 4.664 124.976 120.200 0.187 0.000 2.373 19 E HA 0.409 4.758 4.350 -0.002 0.000 0.267 19 E C -1.469 175.210 176.600 0.132 0.000 1.032 19 E CA -0.188 56.293 56.400 0.134 0.000 0.889 19 E CB 0.638 30.359 29.700 0.035 0.000 0.984 19 E HN 0.685 nan 8.360 nan 0.000 0.425 20 L N 3.450 124.775 121.223 0.171 0.000 2.381 20 L HA 0.486 4.824 4.340 -0.002 0.000 0.268 20 L C -0.321 176.593 176.870 0.073 0.000 0.997 20 L CA -1.019 53.871 54.840 0.084 0.000 0.818 20 L CB 1.964 44.064 42.059 0.069 0.000 1.310 20 L HN 0.514 nan 8.230 nan 0.000 0.416 21 E N 1.402 121.610 120.200 0.014 0.000 2.227 21 E HA 0.390 4.738 4.350 -0.002 0.000 0.268 21 E C -0.812 175.777 176.600 -0.018 0.000 0.907 21 E CA -0.835 55.569 56.400 0.008 0.000 0.786 21 E CB 2.949 32.645 29.700 -0.007 0.000 1.191 21 E HN 0.173 nan 8.360 nan 0.000 0.411 22 V N 3.226 123.128 119.914 -0.020 0.000 2.694 22 V HA -0.089 4.030 4.120 -0.002 0.000 0.306 22 V C 0.618 176.677 176.094 -0.057 0.000 1.054 22 V CA 0.910 63.178 62.300 -0.054 0.000 1.161 22 V CB -0.012 31.779 31.823 -0.054 0.000 0.916 22 V HN 0.772 nan 8.190 nan 0.000 0.490 23 D N 1.089 121.445 120.400 -0.074 0.000 2.911 23 D HA -0.135 4.504 4.640 -0.002 0.000 0.199 23 D C 0.164 176.431 176.300 -0.055 0.000 1.041 23 D CA 0.924 54.887 54.000 -0.062 0.000 1.013 23 D CB -0.774 39.997 40.800 -0.049 0.000 1.093 23 D HN 0.741 nan 8.370 nan 0.000 0.431 24 D N 1.559 121.921 120.400 -0.064 0.000 2.458 24 D HA 0.145 4.783 4.640 -0.002 0.000 0.243 24 D C -1.985 174.275 176.300 -0.066 0.000 1.146 24 D CA -0.616 53.343 54.000 -0.068 0.000 0.877 24 D CB 0.684 41.435 40.800 -0.082 0.000 1.176 24 D HN 0.126 nan 8.370 nan 0.000 0.461 25 P HA 0.179 nan 4.420 nan 0.000 0.281 25 P C -0.724 176.558 177.300 -0.030 0.000 1.252 25 P CA -0.230 62.854 63.100 -0.027 0.000 0.778 25 P CB 0.841 32.532 31.700 -0.015 0.000 0.895 26 L N 3.294 124.525 121.223 0.014 0.000 2.381 26 L HA 0.519 4.857 4.340 -0.002 0.000 0.268 26 L C -0.198 176.743 176.870 0.119 0.000 0.997 26 L CA -1.222 53.643 54.840 0.042 0.000 0.818 26 L CB 2.207 44.279 42.059 0.020 0.000 1.310 26 L HN 0.214 nan 8.230 nan 0.000 0.416 27 L N 3.648 124.968 121.223 0.162 0.000 2.295 27 L HA 0.594 4.933 4.340 -0.002 0.000 0.281 27 L C -0.933 176.023 176.870 0.143 0.000 1.018 27 L CA -0.215 54.733 54.840 0.179 0.000 0.841 27 L CB 1.459 43.666 42.059 0.246 0.000 1.218 27 L HN 0.283 nan 8.230 nan 0.000 0.424 28 V N 5.536 125.507 119.914 0.095 0.000 2.435 28 V HA 0.451 4.570 4.120 -0.002 0.000 0.290 28 V C 0.465 176.584 176.094 0.041 0.000 1.030 28 V CA -0.302 61.991 62.300 -0.010 0.000 0.881 28 V CB 1.514 33.137 31.823 -0.333 0.000 0.983 28 V HN 0.851 nan 8.190 nan 0.000 0.445 29 E N 3.335 123.557 120.200 0.037 0.000 2.508 29 E HA 0.338 4.687 4.350 -0.002 0.000 0.217 29 E C -0.205 176.419 176.600 0.040 0.000 0.896 29 E CA -0.019 56.405 56.400 0.041 0.000 1.118 29 E CB 0.907 30.626 29.700 0.033 0.000 1.133 29 E HN 0.516 nan 8.360 nan 0.000 0.526 30 L N 0.730 121.979 121.223 0.044 0.000 2.304 30 L HA 0.372 4.711 4.340 -0.002 0.000 0.268 30 L C 0.657 177.573 176.870 0.076 0.000 1.010 30 L CA -0.819 54.048 54.840 0.045 0.000 0.813 30 L CB 1.293 43.371 42.059 0.032 0.000 1.315 30 L HN -0.019 nan 8.230 nan 0.000 0.445 31 Q N -0.463 119.370 119.800 0.055 0.000 2.455 31 Q HA 0.294 4.633 4.340 -0.002 0.000 0.184 31 Q C 0.199 176.217 176.000 0.029 0.000 1.145 31 Q CA 0.859 56.697 55.803 0.058 0.000 1.123 31 Q CB 0.699 29.442 28.738 0.008 0.000 2.291 31 Q HN 0.807 nan 8.270 nan 0.000 0.584 32 A N -1.347 121.426 122.820 -0.078 0.000 1.808 32 A HA 0.099 4.418 4.320 -0.002 0.000 0.190 32 A C 0.840 178.303 177.584 -0.201 0.000 1.822 32 A CA 0.899 52.829 52.037 -0.179 0.000 1.090 32 A CB 0.031 18.784 19.000 -0.413 0.000 1.004 32 A HN 0.910 nan 8.150 nan 0.000 0.602 33 E N -0.643 119.380 120.200 -0.295 0.000 5.150 33 E HA -0.359 3.989 4.350 -0.002 0.000 0.167 33 E C 0.514 176.882 176.600 -0.385 0.000 1.196 33 E CA 1.966 58.174 56.400 -0.320 0.000 2.189 33 E CB -1.572 28.024 29.700 -0.173 0.000 1.820 33 E HN 0.455 nan 8.360 nan 0.000 0.420 34 D N -1.182 119.089 120.400 -0.215 0.000 2.349 34 D HA -0.006 4.633 4.640 -0.002 0.000 0.215 34 D C 0.211 176.598 176.300 0.146 0.000 1.016 34 D CA 0.950 54.950 54.000 0.000 0.000 0.870 34 D CB -0.114 40.730 40.800 0.073 0.000 0.917 34 D HN 0.476 nan 8.370 nan 0.000 0.524 35 Y N -2.973 117.273 120.300 -0.090 0.000 4.729 35 Y HA -0.226 4.323 4.550 -0.002 0.000 0.239 35 Y C -0.634 175.008 175.900 -0.430 0.000 1.043 35 Y CA 0.283 58.217 58.100 -0.277 0.000 2.045 35 Y CB -2.282 36.086 38.460 -0.153 0.000 1.599 35 Y HN 0.067 nan 8.280 nan 0.000 0.655 36 W N -0.455 120.640 121.300 -0.342 0.000 2.702 36 W HA 0.651 5.309 4.660 -0.003 0.000 0.331 36 W C -0.390 175.828 176.519 -0.502 0.000 1.049 36 W CA -1.003 56.106 57.345 -0.393 0.000 1.230 36 W CB 0.788 30.108 29.460 -0.233 0.000 1.408 36 W HN -0.207 nan 8.180 nan 0.000 0.492 37 Y N 1.456 121.469 120.300 -0.478 0.000 2.387 37 Y HA 0.312 4.861 4.550 -0.002 0.000 0.330 37 Y C 0.159 175.814 175.900 -0.409 0.000 1.133 37 Y CA -1.649 56.102 58.100 -0.582 0.000 1.152 37 Y CB 1.609 39.442 38.460 -1.044 0.000 1.215 37 Y HN 0.370 nan 8.280 nan 0.000 0.466 38 E N 1.887 122.098 120.200 0.018 0.000 2.158 38 E HA 0.776 5.125 4.350 -0.002 0.000 0.271 38 E C -1.508 175.157 176.600 0.107 0.000 0.911 38 E CA -0.559 55.882 56.400 0.068 0.000 0.767 38 E CB 0.974 30.707 29.700 0.056 0.000 1.120 38 E HN 0.750 nan 8.360 nan 0.000 0.405 39 A N 3.668 126.611 122.820 0.204 0.000 2.581 39 A HA 0.442 4.761 4.320 -0.002 0.000 0.290 39 A C -2.191 175.553 177.584 0.265 0.000 1.119 39 A CA -0.722 51.453 52.037 0.231 0.000 0.670 39 A CB 0.937 20.118 19.000 0.300 0.000 1.280 39 A HN 0.658 nan 8.150 nan 0.000 0.425 40 Y N 2.126 122.489 120.300 0.105 0.000 2.335 40 Y HA 0.540 5.091 4.550 0.002 0.000 0.338 40 Y C 0.194 176.138 175.900 0.073 0.000 0.977 40 Y CA -0.914 57.235 58.100 0.081 0.000 1.114 40 Y CB 1.007 39.501 38.460 0.056 0.000 1.182 40 Y HN 0.823 nan 8.280 nan 0.000 0.463 44 T N -2.387 112.090 114.554 -0.129 0.000 3.054 44 T HA 0.261 4.610 4.350 -0.002 0.000 0.259 44 T C 1.432 176.077 174.700 -0.092 0.000 1.092 44 T CA 1.186 63.233 62.100 -0.088 0.000 1.121 44 T CB 0.782 69.609 68.868 -0.068 0.000 0.912 44 T HN 0.631 nan 8.240 nan 0.000 0.489 45 G N 1.355 110.022 108.800 -0.221 0.000 2.179 45 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.260 45 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.260 45 G C 0.299 175.196 174.900 -0.005 0.000 0.977 45 G CA 0.038 45.068 45.100 -0.117 0.000 0.641 45 G HN 1.166 nan 8.290 nan 0.000 0.533 46 A N -0.284 122.485 122.820 -0.085 0.000 2.271 46 A HA 0.893 5.211 4.320 -0.002 0.000 0.288 46 A C 0.622 178.254 177.584 0.080 0.000 1.094 46 A CA -0.014 52.042 52.037 0.032 0.000 0.828 46 A CB 0.597 19.612 19.000 0.026 0.000 1.091 46 A HN 0.606 nan 8.150 nan 0.000 0.493 47 R N -0.448 120.143 120.500 0.152 0.000 2.807 47 R HA 0.765 5.104 4.340 -0.002 0.000 0.276 47 R C -0.069 176.332 176.300 0.168 0.000 0.979 47 R CA -0.223 55.993 56.100 0.194 0.000 0.928 47 R CB 2.317 32.744 30.300 0.211 0.000 1.191 47 R HN 1.331 nan 8.270 nan 0.000 0.471 48 G N 0.090 109.007 108.800 0.195 0.000 2.327 48 G HA2 0.303 4.262 3.960 -0.002 0.000 0.291 48 G HA3 0.303 4.262 3.960 -0.002 0.000 0.291 48 G C -1.464 173.591 174.900 0.259 0.000 1.290 48 G CA -0.354 44.867 45.100 0.201 0.000 0.857 48 G HN 0.575 nan 8.290 nan 0.000 0.520 49 V N -1.543 118.539 119.914 0.279 0.000 2.881 49 V HA 1.006 5.125 4.120 -0.002 0.000 0.316 49 V C -0.293 176.140 176.094 0.565 0.000 1.070 49 V CA -0.723 61.764 62.300 0.312 0.000 0.976 49 V CB 1.209 33.136 31.823 0.173 0.000 1.038 49 V HN 1.950 nan 8.190 nan 0.000 0.446 50 F N -0.397 119.780 119.950 0.378 0.000 2.668 50 F HA 0.918 5.443 4.527 -0.003 0.000 0.309 50 F C -3.309 172.256 175.800 -0.392 0.000 1.117 50 F CA -2.906 55.072 58.000 -0.037 0.000 0.951 50 F CB 1.029 39.949 39.000 -0.133 0.000 1.323 50 F HN 0.325 nan 8.300 nan 0.000 0.451 51 P HA 0.193 nan 4.420 nan 0.000 0.266 51 P C 0.392 177.428 177.300 -0.441 0.000 1.215 51 P CA 0.600 63.058 63.100 -1.070 0.000 0.763 51 P CB 1.121 32.069 31.700 -1.253 0.000 0.806 52 A N 3.741 126.217 122.820 -0.574 0.000 1.927 52 A HA -0.263 4.055 4.320 -0.002 0.000 0.220 52 A C 1.329 178.850 177.584 -0.105 0.000 1.185 52 A CA 1.834 53.550 52.037 -0.536 0.000 0.639 52 A CB -1.844 16.548 19.000 -1.013 0.000 0.820 52 A HN 0.572 nan 8.150 nan 0.000 0.451 53 Y N -2.530 117.833 120.300 0.104 0.000 2.632 53 Y HA -0.036 4.513 4.550 -0.001 0.000 0.301 53 Y C 1.362 177.560 175.900 0.498 0.000 1.172 53 Y CA 0.405 58.663 58.100 0.264 0.000 1.328 53 Y CB -0.356 38.209 38.460 0.175 0.000 1.016 53 Y HN 0.420 nan 8.280 nan 0.000 0.529 54 Y N -0.441 120.071 120.300 0.353 0.000 2.490 54 Y HA 0.465 5.013 4.550 -0.003 0.000 0.281 54 Y C 0.914 176.923 175.900 0.182 0.000 1.174 54 Y CA -0.666 57.638 58.100 0.341 0.000 1.295 54 Y CB -0.205 38.369 38.460 0.191 0.000 1.062 54 Y HN -0.036 nan 8.280 nan 0.000 0.522 55 A N 0.303 123.365 122.820 0.404 0.000 2.539 55 A HA 0.759 5.077 4.320 -0.002 0.000 0.296 55 A C -0.967 176.789 177.584 0.286 0.000 1.073 55 A CA -0.745 51.444 52.037 0.253 0.000 0.700 55 A CB 1.240 20.409 19.000 0.280 0.000 1.296 55 A HN 0.172 nan 8.150 nan 0.000 0.405 56 I N -1.213 119.472 120.570 0.192 0.000 2.646 56 I HA 0.657 4.826 4.170 -0.002 0.000 0.299 56 I C 0.148 176.327 176.117 0.104 0.000 1.036 56 I CA -0.770 60.629 61.300 0.166 0.000 1.074 56 I CB 1.997 40.033 38.000 0.061 0.000 1.258 56 I HN 0.887 nan 8.210 nan 0.000 0.430 57 E N 4.169 124.369 120.200 0.000 0.000 2.398 57 E HA 0.195 4.544 4.350 -0.002 0.000 0.263 57 E C -0.601 175.899 176.600 -0.168 0.000 1.046 57 E CA -0.701 55.513 56.400 -0.309 0.000 0.908 57 E CB 1.809 31.357 29.700 -0.254 0.000 0.963 57 E HN 0.524 nan 8.360 nan 0.000 0.431 58 V N 3.662 123.458 119.914 -0.197 0.000 2.637 58 V HA 0.026 4.145 4.120 -0.002 0.000 0.296 58 V C 0.291 176.338 176.094 -0.079 0.000 1.046 58 V CA 0.350 62.589 62.300 -0.102 0.000 1.066 58 V CB 0.794 32.567 31.823 -0.084 0.000 0.968 58 V HN 1.000 nan 8.190 nan 0.000 0.483 59 T N 4.898 119.422 114.554 -0.050 0.000 2.809 59 T HA -0.064 4.285 4.350 -0.002 0.000 0.283 59 T C -0.168 174.510 174.700 -0.036 0.000 1.031 59 T CA 0.706 62.784 62.100 -0.036 0.000 1.135 59 T CB -0.193 68.659 68.868 -0.027 0.000 1.070 59 T HN 0.967 nan 8.240 nan 0.000 0.488 60 K N 0.000 120.384 120.400 -0.027 0.000 0.000 60 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 60 K CA 0.000 56.273 56.287 -0.023 0.000 0.000 60 K CB 0.000 32.487 32.500 -0.022 0.000 0.000 60 K HN 0.000 nan 8.250 nan 0.000 0.000