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 1ok0_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTTVSEPAPS cVTLYQSWRY SQADNGcAET VTVKVVYEDD TEGLcYAVAP DATA SEQUENCE GQITTVGDGY IGSHGHARYL ARcL 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 D HA 0.000 nan 4.640 nan 0.000 0.000 1 D C 0.000 176.346 176.300 0.077 0.000 0.000 1 D CA 0.000 54.046 54.000 0.076 0.000 0.000 1 D CB 0.000 40.857 40.800 0.096 0.000 0.000 2 T N -2.146 112.464 114.554 0.092 0.000 2.918 2 T HA 0.671 5.021 4.350 -0.000 0.000 0.283 2 T C 0.367 175.153 174.700 0.143 0.000 1.001 2 T CA -0.387 61.766 62.100 0.089 0.000 1.041 2 T CB 1.335 70.248 68.868 0.075 0.000 1.028 2 T HN 0.248 nan 8.240 nan 0.000 0.511 3 T N 1.224 115.841 114.554 0.105 0.000 3.442 3 T HA 0.206 4.556 4.350 -0.000 0.000 0.295 3 T C 1.670 176.434 174.700 0.107 0.000 1.007 3 T CA -0.059 62.110 62.100 0.116 0.000 0.962 3 T CB -0.186 68.653 68.868 -0.048 0.000 1.187 3 T HN 0.679 nan 8.240 nan 0.000 0.490 4 V N -1.291 118.688 119.914 0.108 0.000 2.626 4 V HA 0.028 4.147 4.120 -0.000 0.000 0.252 4 V C 1.017 177.167 176.094 0.092 0.000 1.067 4 V CA 0.618 62.964 62.300 0.077 0.000 1.081 4 V CB -0.680 31.177 31.823 0.058 0.000 0.686 4 V HN 0.350 nan 8.190 nan 0.000 0.468 5 S N 1.031 116.817 115.700 0.144 0.000 2.513 5 S HA 0.271 4.741 4.470 -0.000 0.000 0.276 5 S C 0.042 174.760 174.600 0.197 0.000 1.254 5 S CA -0.323 57.955 58.200 0.130 0.000 1.053 5 S CB 0.978 64.223 63.200 0.075 0.000 0.958 5 S HN 0.708 nan 8.310 nan 0.000 0.491 6 E N 3.411 123.685 120.200 0.123 0.000 2.480 6 E HA 0.034 4.383 4.350 -0.000 0.000 0.258 6 E C -2.382 174.326 176.600 0.180 0.000 0.984 6 E CA -1.478 54.987 56.400 0.109 0.000 0.930 6 E CB 0.304 30.041 29.700 0.063 0.000 0.936 6 E HN 0.185 nan 8.360 nan 0.000 0.466 7 P HA -0.016 nan 4.420 nan 0.000 0.269 7 P C -1.092 176.283 177.300 0.125 0.000 1.209 7 P CA 0.067 63.291 63.100 0.207 0.000 0.776 7 P CB 0.934 32.646 31.700 0.020 0.000 0.876 8 A N 5.485 128.384 122.820 0.132 0.000 2.448 8 A HA 0.327 4.647 4.320 -0.000 0.000 0.239 8 A C -1.901 175.716 177.584 0.054 0.000 1.080 8 A CA -0.908 51.174 52.037 0.074 0.000 0.779 8 A CB -1.323 17.715 19.000 0.062 0.000 1.026 8 A HN 0.442 nan 8.150 nan 0.000 0.499 9 P HA 0.020 nan 4.420 nan 0.000 0.268 9 P C 0.728 178.043 177.300 0.025 0.000 1.208 9 P CA 0.486 63.601 63.100 0.025 0.000 0.777 9 P CB 0.609 32.320 31.700 0.018 0.000 0.875 10 S N 0.283 115.994 115.700 0.018 0.000 2.507 10 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 10 S C 1.658 176.268 174.600 0.017 0.000 0.988 10 S CA 0.956 59.166 58.200 0.018 0.000 0.944 10 S CB -1.603 61.603 63.200 0.010 0.000 0.762 10 S HN 0.664 nan 8.310 nan 0.000 0.526 11 c N 0.559 119.168 118.600 0.014 0.000 2.491 11 c HA 0.405 4.975 4.570 -0.000 0.000 0.277 11 c C 0.835 174.933 174.090 0.013 0.000 1.455 11 c CA -1.034 55.302 56.329 0.012 0.000 1.758 11 c CB -1.865 40.650 42.510 0.008 0.000 1.745 11 c HN 0.349 nan 8.230 nan 0.000 0.558 12 V N 2.438 122.363 119.914 0.018 0.000 2.383 12 V HA 0.351 4.471 4.120 -0.000 0.000 0.275 12 V C 0.185 176.295 176.094 0.028 0.000 1.036 12 V CA 0.447 62.758 62.300 0.019 0.000 0.889 12 V CB 1.194 33.030 31.823 0.022 0.000 0.985 12 V HN 0.451 nan 8.190 nan 0.000 0.459 13 T N 6.292 120.862 114.554 0.027 0.000 2.795 13 T HA 0.546 4.896 4.350 -0.000 0.000 0.282 13 T C -0.457 174.275 174.700 0.055 0.000 0.980 13 T CA -0.311 61.813 62.100 0.041 0.000 1.012 13 T CB 1.425 70.316 68.868 0.037 0.000 0.936 13 T HN 0.432 nan 8.240 nan 0.000 0.457 14 L N 4.305 125.571 121.223 0.071 0.000 2.289 14 L HA 0.633 4.973 4.340 -0.000 0.000 0.285 14 L C -1.177 175.783 176.870 0.150 0.000 1.049 14 L CA -0.741 54.149 54.840 0.083 0.000 0.804 14 L CB 0.519 42.614 42.059 0.060 0.000 1.195 14 L HN 0.691 nan 8.230 nan 0.000 0.428 15 Y N 4.344 124.656 120.300 0.020 0.000 2.425 15 Y HA 0.583 5.133 4.550 -0.000 0.000 0.344 15 Y C -1.087 174.849 175.900 0.061 0.000 0.969 15 Y CA -0.543 57.583 58.100 0.044 0.000 1.052 15 Y CB 1.318 39.796 38.460 0.030 0.000 1.215 15 Y HN 0.749 nan 8.280 nan 0.000 0.451 16 Q N 4.863 124.410 119.800 -0.421 0.000 2.274 16 Q HA 0.499 4.839 4.340 -0.000 0.000 0.268 16 Q C -1.266 174.452 176.000 -0.470 0.000 1.015 16 Q CA -0.622 54.974 55.803 -0.344 0.000 0.775 16 Q CB 1.666 30.405 28.738 0.002 0.000 1.256 16 Q HN 0.910 nan 8.270 nan 0.000 0.442 17 S N 2.850 118.176 115.700 -0.624 0.000 2.690 17 S HA 0.326 4.796 4.470 -0.000 0.000 0.285 17 S C 1.136 175.212 174.600 -0.873 0.000 1.135 17 S CA -0.576 57.312 58.200 -0.519 0.000 1.020 17 S CB 0.091 63.030 63.200 -0.436 0.000 1.159 17 S HN 0.934 nan 8.310 nan 0.000 0.534 18 W N 1.501 122.192 121.300 -1.016 0.000 2.392 18 W HA -0.119 4.541 4.660 0.000 0.000 0.279 18 W C 1.488 177.582 176.519 -0.707 0.000 1.225 18 W CA 1.247 57.840 57.345 -1.254 0.000 1.233 18 W CB -0.569 28.500 29.460 -0.652 0.000 1.122 18 W HN 0.880 nan 8.180 nan 0.000 0.561 19 R N -1.047 118.549 120.500 -1.507 0.000 2.250 19 R HA 0.232 4.572 4.340 -0.000 0.000 0.194 19 R C -0.227 175.545 176.300 -0.880 0.000 0.927 19 R CA 0.047 55.177 56.100 -1.616 0.000 1.052 19 R CB -0.541 28.197 30.300 -2.604 0.000 1.055 19 R HN 0.137 nan 8.270 nan 0.000 0.537 20 Y N 0.644 120.671 120.300 -0.454 0.000 2.462 20 Y HA 0.469 5.019 4.550 -0.000 0.000 0.346 20 Y C -0.453 175.343 175.900 -0.174 0.000 0.976 20 Y CA -1.526 56.431 58.100 -0.238 0.000 1.044 20 Y CB 2.609 40.992 38.460 -0.129 0.000 1.230 20 Y HN -0.147 nan 8.280 nan 0.000 0.455 21 S N 2.942 118.681 115.700 0.066 0.000 2.442 21 S HA 0.405 4.875 4.470 -0.000 0.000 0.297 21 S C -0.713 173.900 174.600 0.022 0.000 1.131 21 S CA -0.843 57.373 58.200 0.026 0.000 1.092 21 S CB 0.864 64.060 63.200 -0.007 0.000 0.998 21 S HN 0.501 nan 8.310 nan 0.000 0.478 22 Q N 1.181 121.034 119.800 0.089 0.000 2.394 22 Q HA 0.710 5.050 4.340 -0.000 0.000 0.273 22 Q C -1.078 174.934 176.000 0.020 0.000 1.089 22 Q CA -0.933 54.894 55.803 0.040 0.000 0.812 22 Q CB 2.310 31.111 28.738 0.105 0.000 1.353 22 Q HN 0.702 nan 8.270 nan 0.000 0.438 23 A N 2.003 124.794 122.820 -0.048 0.000 2.318 23 A HA 0.551 4.871 4.320 -0.000 0.000 0.324 23 A C -1.202 176.364 177.584 -0.030 0.000 1.170 23 A CA -0.671 51.347 52.037 -0.032 0.000 0.810 23 A CB 0.648 19.617 19.000 -0.052 0.000 1.198 23 A HN 0.602 nan 8.150 nan 0.000 0.484 24 D N 2.079 122.472 120.400 -0.012 0.000 2.440 24 D HA 0.218 4.858 4.640 -0.000 0.000 0.239 24 D C -0.848 175.446 176.300 -0.011 0.000 1.084 24 D CA -0.177 53.810 54.000 -0.022 0.000 0.843 24 D CB 1.376 42.161 40.800 -0.024 0.000 1.097 24 D HN 0.436 nan 8.370 nan 0.000 0.531 25 N N 1.034 119.726 118.700 -0.013 0.000 2.469 25 N HA 0.266 5.006 4.740 -0.000 0.000 0.239 25 N C 0.869 176.376 175.510 -0.006 0.000 1.053 25 N CA -0.418 52.630 53.050 -0.005 0.000 0.937 25 N CB 0.988 39.474 38.487 -0.002 0.000 1.163 25 N HN 0.435 nan 8.380 nan 0.000 0.509 26 G N 1.938 110.737 108.800 -0.002 0.000 3.189 26 G HA2 0.065 4.024 3.960 -0.000 0.000 0.225 26 G HA3 0.065 4.024 3.960 -0.000 0.000 0.225 26 G C 0.398 175.298 174.900 -0.000 0.000 1.159 26 G CA -0.114 44.984 45.100 -0.003 0.000 0.763 26 G HN 0.582 nan 8.290 nan 0.000 0.549 27 c N -0.445 118.156 118.600 0.002 0.000 2.563 27 c HA 0.575 5.145 4.570 -0.000 0.000 0.358 27 c C 2.168 176.259 174.090 0.001 0.000 1.336 27 c CA 0.150 56.481 56.329 0.003 0.000 2.454 27 c CB 1.288 43.802 42.510 0.006 0.000 2.448 27 c HN 0.414 nan 8.230 nan 0.000 0.670 28 A N -0.113 122.708 122.820 0.002 0.000 2.169 28 A HA 0.179 4.499 4.320 -0.000 0.000 0.212 28 A C 0.403 177.988 177.584 0.001 0.000 1.153 28 A CA 1.005 53.043 52.037 0.001 0.000 0.756 28 A CB -0.211 18.790 19.000 0.001 0.000 0.813 28 A HN 0.925 nan 8.150 nan 0.000 0.471 29 E N -1.670 118.532 120.200 0.003 0.000 2.410 29 E HA 0.481 4.831 4.350 -0.000 0.000 0.269 29 E C -0.615 175.988 176.600 0.005 0.000 0.937 29 E CA -0.738 55.664 56.400 0.003 0.000 0.793 29 E CB 0.200 29.902 29.700 0.004 0.000 1.314 29 E HN -0.028 nan 8.360 nan 0.000 0.447 30 T N 0.546 115.103 114.554 0.005 0.000 2.940 30 T HA 0.341 4.691 4.350 -0.000 0.000 0.309 30 T C -0.239 174.468 174.700 0.011 0.000 1.056 30 T CA -0.161 61.944 62.100 0.008 0.000 1.137 30 T CB 0.137 69.009 68.868 0.008 0.000 0.976 30 T HN 0.185 nan 8.240 nan 0.000 0.547 31 V N 3.262 123.185 119.914 0.016 0.000 2.588 31 V HA 0.357 4.477 4.120 -0.000 0.000 0.304 31 V C 0.220 176.331 176.094 0.027 0.000 1.042 31 V CA -0.950 61.362 62.300 0.019 0.000 0.877 31 V CB 2.258 34.092 31.823 0.019 0.000 0.996 31 V HN 0.954 nan 8.190 nan 0.000 0.425 32 T N 4.861 119.431 114.554 0.027 0.000 2.728 32 T HA 0.574 4.924 4.350 -0.000 0.000 0.296 32 T C -0.151 174.572 174.700 0.040 0.000 0.940 32 T CA -0.280 61.841 62.100 0.036 0.000 1.013 32 T CB 1.006 69.886 68.868 0.019 0.000 0.912 32 T HN 0.750 nan 8.240 nan 0.000 0.484 33 V N 1.218 121.170 119.914 0.063 0.000 3.001 33 V HA 0.913 5.033 4.120 -0.000 0.000 0.314 33 V C -0.988 175.153 176.094 0.078 0.000 1.099 33 V CA -1.413 60.916 62.300 0.048 0.000 0.989 33 V CB 2.229 34.068 31.823 0.026 0.000 1.040 33 V HN 0.897 nan 8.190 nan 0.000 0.434 34 K N 1.407 121.814 120.400 0.011 0.000 2.502 34 K HA 0.790 5.110 4.320 -0.000 0.000 0.257 34 K C -1.623 174.890 176.600 -0.146 0.000 0.938 34 K CA -0.798 55.485 56.287 -0.006 0.000 0.819 34 K CB 2.491 34.983 32.500 -0.014 0.000 1.333 34 K HN 0.708 nan 8.250 nan 0.000 0.434 35 V N 2.502 122.285 119.914 -0.218 0.000 2.546 35 V HA 0.263 4.383 4.120 -0.000 0.000 0.284 35 V C -0.763 174.992 176.094 -0.565 0.000 1.050 35 V CA -0.456 61.593 62.300 -0.419 0.000 0.981 35 V CB 1.429 32.951 31.823 -0.501 0.000 0.990 35 V HN 0.603 nan 8.190 nan 0.000 0.474 36 V N 8.399 127.951 119.914 -0.604 0.000 2.350 36 V HA 0.393 4.512 4.120 -0.000 0.000 0.276 36 V C -0.436 175.436 176.094 -0.369 0.000 1.028 36 V CA -0.468 61.525 62.300 -0.511 0.000 0.860 36 V CB 0.643 32.005 31.823 -0.769 0.000 0.990 36 V HN 0.822 nan 8.190 nan 0.000 0.453 37 Y N 2.278 122.530 120.300 -0.080 0.000 2.334 37 Y HA 0.173 4.724 4.550 0.000 0.000 0.325 37 Y C 1.759 177.689 175.900 0.051 0.000 1.308 37 Y CA -0.409 57.696 58.100 0.008 0.000 1.389 37 Y CB 0.795 39.270 38.460 0.025 0.000 1.328 37 Y HN 0.761 nan 8.280 nan 0.000 0.532 38 E N -0.198 120.175 120.200 0.289 0.000 2.268 38 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 38 E C 0.438 177.138 176.600 0.166 0.000 0.995 38 E CA 1.417 57.937 56.400 0.201 0.000 0.836 38 E CB -0.259 29.565 29.700 0.207 0.000 0.763 38 E HN 0.758 nan 8.360 nan 0.000 0.491 39 D N 0.663 121.174 120.400 0.184 0.000 2.319 39 D HA -0.066 4.574 4.640 -0.000 0.000 0.230 39 D C -0.213 176.160 176.300 0.122 0.000 1.094 39 D CA 0.239 54.324 54.000 0.142 0.000 0.856 39 D CB -0.167 40.726 40.800 0.155 0.000 0.915 39 D HN 0.057 nan 8.370 nan 0.000 0.517 40 D N -0.325 120.148 120.400 0.121 0.000 3.079 40 D HA -0.170 4.469 4.640 -0.000 0.000 0.214 40 D C 0.179 176.519 176.300 0.067 0.000 1.145 40 D CA 1.482 55.534 54.000 0.087 0.000 0.958 40 D CB -2.121 38.723 40.800 0.074 0.000 1.117 40 D HN 0.601 nan 8.370 nan 0.000 0.416 41 T N -2.061 112.541 114.554 0.080 0.000 2.874 41 T HA 0.585 4.935 4.350 -0.000 0.000 0.281 41 T C 0.185 174.929 174.700 0.073 0.000 0.994 41 T CA -0.519 61.597 62.100 0.027 0.000 1.015 41 T CB 2.512 71.325 68.868 -0.090 0.000 1.028 41 T HN 0.051 nan 8.240 nan 0.000 0.523 42 E N -0.379 119.836 120.200 0.026 0.000 2.343 42 E HA 0.554 4.904 4.350 -0.000 0.000 0.270 42 E C 0.167 176.800 176.600 0.054 0.000 0.895 42 E CA -1.354 55.044 56.400 -0.003 0.000 0.767 42 E CB 2.006 31.672 29.700 -0.057 0.000 1.248 42 E HN 0.883 nan 8.360 nan 0.000 0.440 43 G N 0.957 109.787 108.800 0.051 0.000 2.563 43 G HA2 0.394 4.354 3.960 -0.000 0.000 0.283 43 G HA3 0.394 4.354 3.960 -0.000 0.000 0.283 43 G C 0.033 174.988 174.900 0.093 0.000 1.309 43 G CA -0.645 44.537 45.100 0.137 0.000 1.022 43 G HN 0.305 nan 8.290 nan 0.000 0.501 44 L N -1.206 120.101 121.223 0.141 0.000 2.474 44 L HA 0.190 4.530 4.340 -0.000 0.000 0.259 44 L C 0.227 177.096 176.870 -0.001 0.000 1.232 44 L CA -0.571 54.265 54.840 -0.006 0.000 0.821 44 L CB 0.471 42.425 42.059 -0.175 0.000 1.108 44 L HN 0.304 nan 8.230 nan 0.000 0.495 45 c N 0.702 119.214 118.600 -0.147 0.000 2.388 45 c HA 0.476 5.046 4.570 -0.000 0.000 0.362 45 c C -0.401 173.541 174.090 -0.247 0.000 1.266 45 c CA -0.429 55.853 56.329 -0.079 0.000 2.028 45 c CB -0.586 41.885 42.510 -0.065 0.000 2.440 45 c HN 0.363 nan 8.230 nan 0.000 0.547 46 Y N 1.074 121.360 120.300 -0.023 0.000 2.406 46 Y HA 0.542 5.092 4.550 -0.001 0.000 0.340 46 Y C 0.393 176.282 175.900 -0.018 0.000 0.975 46 Y CA -0.509 57.579 58.100 -0.020 0.000 1.056 46 Y CB 1.066 39.513 38.460 -0.022 0.000 1.210 46 Y HN 0.793 nan 8.280 nan 0.000 0.448 47 A N 2.914 125.796 122.820 0.105 0.000 2.409 47 A HA 0.621 4.941 4.320 -0.000 0.000 0.267 47 A C -0.805 176.824 177.584 0.075 0.000 1.127 47 A CA -0.367 51.710 52.037 0.066 0.000 0.795 47 A CB 0.010 19.028 19.000 0.031 0.000 1.061 47 A HN 0.528 nan 8.150 nan 0.000 0.502 48 V N 2.739 122.683 119.914 0.050 0.000 2.407 48 V HA 0.567 4.687 4.120 -0.000 0.000 0.291 48 V C 0.706 176.808 176.094 0.014 0.000 1.018 48 V CA -0.405 61.911 62.300 0.028 0.000 0.842 48 V CB 0.992 32.824 31.823 0.015 0.000 0.996 48 V HN 1.185 nan 8.190 nan 0.000 0.426 49 A N 7.085 129.909 122.820 0.007 0.000 2.366 49 A HA 0.684 5.003 4.320 -0.000 0.000 0.249 49 A C -2.476 175.106 177.584 -0.002 0.000 1.084 49 A CA -1.351 50.688 52.037 0.002 0.000 0.794 49 A CB -0.100 18.900 19.000 -0.001 0.000 1.034 49 A HN 0.651 nan 8.150 nan 0.000 0.491 50 P HA 0.232 nan 4.420 nan 0.000 0.264 50 P C 0.882 178.176 177.300 -0.009 0.000 1.193 50 P CA 2.032 65.129 63.100 -0.005 0.000 0.763 50 P CB 0.535 32.233 31.700 -0.003 0.000 0.810 51 G N 1.524 110.317 108.800 -0.012 0.000 2.159 51 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.256 51 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.256 51 G C 0.048 174.934 174.900 -0.024 0.000 0.977 51 G CA -0.039 45.051 45.100 -0.017 0.000 0.652 51 G HN 0.660 nan 8.290 nan 0.000 0.531 52 Q N 0.032 119.818 119.800 -0.024 0.000 2.274 52 Q HA 0.687 5.027 4.340 -0.000 0.000 0.260 52 Q C -0.005 175.969 176.000 -0.042 0.000 0.974 52 Q CA -1.241 54.543 55.803 -0.032 0.000 0.876 52 Q CB 1.159 29.883 28.738 -0.024 0.000 1.297 52 Q HN 0.893 nan 8.270 nan 0.000 0.446 53 I N 0.274 120.808 120.570 -0.060 0.000 2.389 53 I HA 0.727 4.897 4.170 -0.000 0.000 0.288 53 I C -0.763 175.295 176.117 -0.099 0.000 0.999 53 I CA -0.235 61.017 61.300 -0.079 0.000 1.129 53 I CB 2.197 40.138 38.000 -0.100 0.000 1.288 53 I HN 0.504 nan 8.210 nan 0.000 0.444 54 T N 2.795 117.285 114.554 -0.107 0.000 2.821 54 T HA 0.448 4.798 4.350 -0.000 0.000 0.306 54 T C -0.610 173.974 174.700 -0.194 0.000 1.313 54 T CA -0.380 61.634 62.100 -0.142 0.000 1.012 54 T CB 1.813 70.618 68.868 -0.104 0.000 1.298 54 T HN 0.715 nan 8.240 nan 0.000 0.502 55 T N 2.511 116.923 114.554 -0.237 0.000 2.814 55 T HA 0.389 4.739 4.350 -0.000 0.000 0.297 55 T C 1.361 175.775 174.700 -0.477 0.000 0.956 55 T CA -0.024 61.912 62.100 -0.274 0.000 1.123 55 T CB 0.725 69.435 68.868 -0.263 0.000 0.902 55 T HN 0.753 nan 8.240 nan 0.000 0.528 56 V N 0.403 120.012 119.914 -0.509 0.000 3.432 56 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 56 V C 0.637 176.508 176.094 -0.371 0.000 1.464 56 V CA 0.405 62.152 62.300 -0.921 0.000 1.046 56 V CB -0.120 31.307 31.823 -0.660 0.000 0.887 56 V HN 0.975 nan 8.190 nan 0.000 0.441 57 G N -0.637 108.088 108.800 -0.125 0.000 2.428 57 G HA2 0.418 4.378 3.960 -0.000 0.000 0.304 57 G HA3 0.418 4.378 3.960 -0.000 0.000 0.304 57 G C -2.211 172.772 174.900 0.138 0.000 1.303 57 G CA -0.494 44.665 45.100 0.099 0.000 0.825 57 G HN 0.044 nan 8.290 nan 0.000 0.484 58 D N 0.021 120.574 120.400 0.256 0.000 2.313 58 D HA 0.487 5.127 4.640 -0.000 0.000 0.247 58 D C 1.043 177.398 176.300 0.091 0.000 1.094 58 D CA 0.536 54.619 54.000 0.137 0.000 0.925 58 D CB 1.320 42.177 40.800 0.095 0.000 1.188 58 D HN 0.598 nan 8.370 nan 0.000 0.430 59 G N -0.158 108.600 108.800 -0.071 0.000 2.651 59 G HA2 0.111 4.071 3.960 -0.000 0.000 0.260 59 G HA3 0.111 4.071 3.960 -0.000 0.000 0.260 59 G C 0.424 175.270 174.900 -0.090 0.000 1.216 59 G CA -0.352 44.625 45.100 -0.205 0.000 0.913 59 G HN 0.576 nan 8.290 nan 0.000 0.535 60 Y N -0.900 119.370 120.300 -0.050 0.000 2.578 60 Y HA 0.207 4.757 4.550 -0.001 0.000 0.297 60 Y C 2.042 177.878 175.900 -0.107 0.000 1.176 60 Y CA -0.248 57.760 58.100 -0.152 0.000 1.315 60 Y CB -0.569 37.678 38.460 -0.356 0.000 1.031 60 Y HN 0.318 nan 8.280 nan 0.000 0.524 61 I N 0.807 121.422 120.570 0.075 0.000 2.614 61 I HA -0.013 4.157 4.170 -0.000 0.000 0.258 61 I C 1.691 177.829 176.117 0.035 0.000 1.189 61 I CA 0.629 61.997 61.300 0.113 0.000 1.462 61 I CB -0.511 37.609 38.000 0.199 0.000 1.092 61 I HN 0.401 nan 8.210 nan 0.000 0.442 62 G N -0.361 108.436 108.800 -0.004 0.000 2.634 62 G HA2 0.077 4.037 3.960 -0.000 0.000 0.255 62 G HA3 0.077 4.037 3.960 -0.000 0.000 0.255 62 G C 1.056 175.870 174.900 -0.143 0.000 1.205 62 G CA 0.258 45.313 45.100 -0.075 0.000 0.884 62 G HN 0.394 nan 8.290 nan 0.000 0.549 63 S N -0.761 114.785 115.700 -0.257 0.000 2.419 63 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 63 S C 1.567 175.946 174.600 -0.367 0.000 1.016 63 S CA 1.393 59.404 58.200 -0.315 0.000 0.974 63 S CB -0.378 62.586 63.200 -0.393 0.000 0.786 63 S HN 0.646 nan 8.310 nan 0.000 0.492 64 H N 1.798 120.730 119.070 -0.228 0.000 2.551 64 H HA 0.325 4.881 4.556 -0.000 0.000 0.266 64 H C 1.853 177.109 175.328 -0.120 0.000 0.977 64 H CA 0.453 56.324 56.048 -0.295 0.000 1.163 64 H CB -0.623 28.630 29.762 -0.848 0.000 1.381 64 H HN 0.627 nan 8.280 nan 0.000 0.581 65 G N 0.877 109.676 108.800 -0.002 0.000 2.562 65 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.250 65 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.250 65 G C -0.373 174.593 174.900 0.110 0.000 1.269 65 G CA -0.290 44.827 45.100 0.029 0.000 0.919 65 G HN 0.501 nan 8.290 nan 0.000 0.574 66 H N 0.914 120.105 119.070 0.201 0.000 2.848 66 H HA 0.448 5.003 4.556 -0.001 0.000 0.341 66 H C 1.095 176.562 175.328 0.232 0.000 1.060 66 H CA 0.547 56.713 56.048 0.195 0.000 1.444 66 H CB 0.796 30.608 29.762 0.083 0.000 1.446 66 H HN 0.972 nan 8.280 nan 0.000 0.583 67 A N 4.335 127.335 122.820 0.300 0.000 2.454 67 A HA 0.101 4.420 4.320 -0.000 0.000 0.260 67 A C 1.281 178.923 177.584 0.097 0.000 1.106 67 A CA -0.496 51.599 52.037 0.096 0.000 0.780 67 A CB 0.351 19.349 19.000 -0.003 0.000 1.044 67 A HN 0.659 nan 8.150 nan 0.000 0.498 68 R N 0.960 121.497 120.500 0.062 0.000 2.075 68 R HA 0.121 4.461 4.340 -0.000 0.000 0.220 68 R C -0.097 176.332 176.300 0.216 0.000 1.118 68 R CA 1.495 57.682 56.100 0.146 0.000 0.986 68 R CB -0.533 29.895 30.300 0.214 0.000 0.884 68 R HN 0.914 nan 8.270 nan 0.000 0.439 69 Y N -2.739 117.542 120.300 -0.032 0.000 2.689 69 Y HA 0.528 5.078 4.550 -0.001 0.000 0.333 69 Y C -1.372 174.493 175.900 -0.057 0.000 1.208 69 Y CA -1.490 56.592 58.100 -0.031 0.000 1.055 69 Y CB 0.683 39.133 38.460 -0.017 0.000 1.304 69 Y HN -0.216 nan 8.280 nan 0.000 0.455 70 L N 2.934 124.170 121.223 0.021 0.000 2.275 70 L HA 0.816 5.155 4.340 -0.000 0.000 0.288 70 L C 0.220 177.099 176.870 0.015 0.000 1.046 70 L CA -0.871 53.923 54.840 -0.077 0.000 0.805 70 L CB 1.359 43.415 42.059 -0.006 0.000 1.193 70 L HN 0.899 nan 8.230 nan 0.000 0.426 71 A N 4.473 127.215 122.820 -0.131 0.000 2.293 71 A HA 0.550 4.870 4.320 -0.000 0.000 0.302 71 A C -0.186 177.411 177.584 0.022 0.000 1.119 71 A CA -0.599 51.443 52.037 0.008 0.000 0.823 71 A CB 0.774 19.732 19.000 -0.069 0.000 1.097 71 A HN 0.782 nan 8.150 nan 0.000 0.491 72 R N 0.886 121.418 120.500 0.052 0.000 2.390 72 R HA 0.365 4.705 4.340 -0.000 0.000 0.291 72 R C -0.982 175.332 176.300 0.023 0.000 1.070 72 R CA -0.379 55.742 56.100 0.034 0.000 1.014 72 R CB 0.250 30.573 30.300 0.038 0.000 1.007 72 R HN 0.784 nan 8.270 nan 0.000 0.466 73 c N 5.772 124.381 118.600 0.015 0.000 2.527 73 c HA 0.392 4.962 4.570 -0.000 0.000 0.396 73 c C 0.422 174.517 174.090 0.008 0.000 1.289 73 c CA -0.519 55.814 56.329 0.007 0.000 2.047 73 c CB -0.472 42.038 42.510 0.000 0.000 2.568 73 c HN 0.685 nan 8.230 nan 0.000 0.573 74 L N 0.000 121.227 121.223 0.007 0.000 0.000 74 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 74 L CA 0.000 54.844 54.840 0.006 0.000 0.000 74 L CB 0.000 42.065 42.059 0.010 0.000 0.000 74 L HN 0.000 nan 8.230 nan 0.000 0.000