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 2qbc_1_Z DATA FIRST_RESID 2 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.606 174.600 0.010 0.000 0.000 2 S CA 0.000 58.206 58.200 0.011 0.000 0.000 2 S CB 0.000 63.207 63.200 0.012 0.000 0.000 3 R N 0.853 121.356 120.500 0.005 0.000 2.333 3 R HA -0.189 4.151 4.340 -0.000 0.000 0.213 3 R C -0.082 176.221 176.300 0.006 0.000 0.711 3 R CA 0.808 56.908 56.100 0.001 0.000 0.476 3 R CB -1.627 28.672 30.300 -0.001 0.000 1.300 3 R HN 0.345 nan 8.270 nan 0.000 0.536 4 V N -3.174 116.746 119.914 0.010 0.000 2.487 4 V HA 0.175 4.295 4.120 -0.000 0.000 0.298 4 V C 1.524 177.630 176.094 0.019 0.000 1.028 4 V CA -1.141 61.168 62.300 0.015 0.000 0.860 4 V CB 1.578 33.412 31.823 0.018 0.000 0.991 4 V HN 0.539 nan 8.190 nan 0.000 0.427 5 C N 2.733 122.044 119.300 0.018 0.000 2.392 5 C HA -0.227 4.233 4.460 -0.000 0.000 0.276 5 C C 2.455 177.466 174.990 0.036 0.000 1.212 5 C CA 2.406 61.439 59.018 0.025 0.000 1.791 5 C CB -1.169 26.584 27.740 0.021 0.000 2.063 5 C HN 1.275 nan 8.230 nan 0.000 0.481 6 Q N -2.678 117.141 119.800 0.030 0.000 2.905 6 Q HA -0.317 4.023 4.340 -0.000 0.000 0.188 6 Q C 1.276 177.291 176.000 0.024 0.000 2.676 6 Q CA 2.088 57.911 55.803 0.035 0.000 0.553 6 Q CB -1.636 27.134 28.738 0.053 0.000 0.513 6 Q HN 0.579 nan 8.270 nan 0.000 0.638 7 V N 0.370 120.299 119.914 0.025 0.000 3.354 7 V HA 0.052 4.172 4.120 -0.000 0.000 0.258 7 V C 1.588 177.678 176.094 -0.006 0.000 1.159 7 V CA 2.297 64.597 62.300 0.001 0.000 1.125 7 V CB 0.493 32.319 31.823 0.005 0.000 0.774 7 V HN 0.670 nan 8.190 nan 0.000 0.464 8 T N -4.316 110.240 114.554 0.004 0.000 3.130 8 T HA 0.292 4.642 4.350 -0.000 0.000 0.288 8 T C 1.314 176.015 174.700 0.002 0.000 0.936 8 T CA 0.818 62.918 62.100 -0.001 0.000 0.897 8 T CB 0.413 69.282 68.868 0.002 0.000 1.178 8 T HN 1.320 nan 8.240 nan 0.000 0.543 9 G N 2.128 110.932 108.800 0.007 0.000 2.273 9 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.280 9 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.280 9 G C -0.183 174.721 174.900 0.006 0.000 1.047 9 G CA 0.188 45.292 45.100 0.007 0.000 0.869 9 G HN 0.683 nan 8.290 nan 0.000 0.502 10 K N 0.601 121.006 120.400 0.008 0.000 2.262 10 K HA 0.304 4.624 4.320 -0.000 0.000 0.288 10 K C 1.218 177.825 176.600 0.011 0.000 1.090 10 K CA -0.242 56.050 56.287 0.007 0.000 0.918 10 K CB 0.393 32.898 32.500 0.009 0.000 1.139 10 K HN 0.459 nan 8.250 nan 0.000 0.462 11 R N 2.521 123.028 120.500 0.011 0.000 2.608 11 R HA 0.339 4.679 4.340 -0.000 0.000 0.255 11 R C -2.251 174.065 176.300 0.027 0.000 1.086 11 R CA -1.905 54.205 56.100 0.017 0.000 1.125 11 R CB 0.199 30.507 30.300 0.014 0.000 1.193 11 R HN 0.382 nan 8.270 nan 0.000 0.553 12 P HA 0.063 nan 4.420 nan 0.000 0.287 12 P C -0.436 176.907 177.300 0.072 0.000 1.307 12 P CA -0.247 62.890 63.100 0.063 0.000 0.777 12 P CB 1.023 32.754 31.700 0.052 0.000 0.883 13 V N 1.217 121.189 119.914 0.097 0.000 2.863 13 V HA 0.603 4.723 4.120 -0.000 0.000 0.307 13 V C 0.609 176.814 176.094 0.184 0.000 1.061 13 V CA -0.564 61.785 62.300 0.082 0.000 1.024 13 V CB 1.145 32.962 31.823 -0.011 0.000 1.049 13 V HN 0.585 nan 8.190 nan 0.000 0.471 14 T N 1.466 116.101 114.554 0.136 0.000 2.918 14 T HA 0.813 5.163 4.350 -0.000 0.000 0.283 14 T C 0.094 174.935 174.700 0.236 0.000 1.001 14 T CA 0.470 62.673 62.100 0.172 0.000 1.041 14 T CB 0.948 69.870 68.868 0.091 0.000 1.028 14 T HN 1.698 nan 8.240 nan 0.000 0.511 15 G N 2.220 111.184 108.800 0.273 0.000 2.554 15 G HA2 0.475 4.435 3.960 -0.000 0.000 0.306 15 G HA3 0.475 4.435 3.960 -0.000 0.000 0.306 15 G C -1.903 173.103 174.900 0.176 0.000 1.320 15 G CA -0.832 44.457 45.100 0.316 0.000 0.800 15 G HN 0.737 nan 8.290 nan 0.000 0.481 16 N N 0.340 119.135 118.700 0.157 0.000 2.272 16 N HA 0.338 5.078 4.740 -0.000 0.000 0.305 16 N C 0.589 176.129 175.510 0.050 0.000 1.103 16 N CA -0.875 52.219 53.050 0.073 0.000 0.791 16 N CB 2.110 40.631 38.487 0.057 0.000 1.356 16 N HN 0.454 nan 8.380 nan 0.000 0.486 17 N N 0.904 119.607 118.700 0.006 0.000 2.216 17 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 17 N C 0.020 175.539 175.510 0.015 0.000 1.017 17 N CA 0.545 53.588 53.050 -0.012 0.000 0.861 17 N CB 0.020 38.493 38.487 -0.024 0.000 0.986 17 N HN 0.496 nan 8.380 nan 0.000 0.428 18 R N 1.422 121.933 120.500 0.019 0.000 3.188 18 R HA -0.154 4.186 4.340 -0.000 0.000 0.247 18 R C -0.116 176.196 176.300 0.020 0.000 0.918 18 R CA 0.449 56.560 56.100 0.019 0.000 0.629 18 R CB -1.667 28.649 30.300 0.027 0.000 1.087 18 R HN 0.353 nan 8.270 nan 0.000 0.462 19 S N -0.924 114.790 115.700 0.023 0.000 2.612 19 S HA 0.019 4.489 4.470 -0.000 0.000 0.253 19 S C 0.751 175.388 174.600 0.062 0.000 1.346 19 S CA -0.153 58.075 58.200 0.047 0.000 0.976 19 S CB 0.530 63.757 63.200 0.045 0.000 0.949 19 S HN 0.547 nan 8.310 nan 0.000 0.584 20 H N 0.468 119.540 119.070 0.003 0.000 2.935 20 H HA 0.325 4.881 4.556 -0.000 0.000 0.376 20 H C 1.506 176.836 175.328 0.004 0.000 1.307 20 H CA 1.725 57.776 56.048 0.004 0.000 1.442 20 H CB -0.161 29.602 29.762 0.003 0.000 1.427 20 H HN 1.300 nan 8.280 nan 0.000 0.615 21 A N 1.342 123.996 122.820 -0.277 0.000 3.153 21 A HA -0.234 4.086 4.320 -0.000 0.000 0.265 21 A C 1.322 178.851 177.584 -0.092 0.000 1.212 21 A CA 0.929 52.901 52.037 -0.108 0.000 1.018 21 A CB -2.279 16.741 19.000 0.034 0.000 1.130 21 A HN 0.903 nan 8.150 nan 0.000 0.873 22 L N -2.367 118.787 121.223 -0.115 0.000 3.843 22 L HA -0.244 4.096 4.340 -0.000 0.000 0.411 22 L C 0.258 177.112 176.870 -0.027 0.000 1.205 22 L CA 0.619 55.420 54.840 -0.065 0.000 0.945 22 L CB -1.952 40.068 42.059 -0.065 0.000 1.929 22 L HN 0.750 nan 8.230 nan 0.000 0.934 23 N N 1.187 119.880 118.700 -0.012 0.000 2.497 23 N HA 0.424 5.164 4.740 -0.000 0.000 0.268 23 N C 0.412 175.924 175.510 0.004 0.000 1.171 23 N CA 0.723 53.774 53.050 0.001 0.000 0.948 23 N CB 1.251 39.744 38.487 0.011 0.000 1.069 23 N HN 0.338 nan 8.380 nan 0.000 0.460 24 A N 2.026 124.848 122.820 0.004 0.000 2.289 24 A HA 0.532 4.852 4.320 -0.000 0.000 0.298 24 A C -0.204 177.385 177.584 0.007 0.000 1.208 24 A CA -0.318 51.723 52.037 0.008 0.000 0.845 24 A CB 0.291 19.296 19.000 0.008 0.000 1.125 24 A HN 0.552 nan 8.150 nan 0.000 0.517 25 T N 3.567 118.126 114.554 0.008 0.000 3.078 25 T HA 0.248 4.598 4.350 -0.000 0.000 0.328 25 T C -0.465 174.236 174.700 0.002 0.000 0.987 25 T CA -0.932 61.169 62.100 0.002 0.000 1.049 25 T CB 0.774 69.640 68.868 -0.004 0.000 1.011 25 T HN 0.603 nan 8.240 nan 0.000 0.463 26 K N 2.843 123.247 120.400 0.006 0.000 2.542 26 K HA 0.231 4.551 4.320 -0.000 0.000 0.276 26 K C 0.821 177.418 176.600 -0.006 0.000 0.963 26 K CA 0.333 56.627 56.287 0.012 0.000 0.975 26 K CB 0.744 33.252 32.500 0.014 0.000 0.901 26 K HN 0.915 nan 8.250 nan 0.000 0.506 27 R N 0.096 120.595 120.500 -0.003 0.000 3.780 27 R HA 0.502 4.842 4.340 -0.000 0.000 0.170 27 R C -0.917 175.372 176.300 -0.019 0.000 0.814 27 R CA -0.969 55.102 56.100 -0.048 0.000 0.602 27 R CB 0.924 31.145 30.300 -0.132 0.000 1.379 27 R HN 0.682 nan 8.270 nan 0.000 0.356 28 R N -0.314 120.133 120.500 -0.088 0.000 3.197 28 R HA 0.289 4.629 4.340 -0.000 0.000 0.261 28 R C -1.953 174.303 176.300 -0.073 0.000 1.015 28 R CA -0.819 55.305 56.100 0.040 0.000 0.949 28 R CB 0.399 30.727 30.300 0.045 0.000 1.256 28 R HN 0.294 nan 8.270 nan 0.000 0.514 29 F N 2.930 122.879 119.950 -0.002 0.000 2.388 29 F HA 0.485 5.012 4.527 -0.000 0.000 0.358 29 F C 0.168 175.965 175.800 -0.006 0.000 1.122 29 F CA -0.870 57.128 58.000 -0.003 0.000 1.056 29 F CB 1.545 40.545 39.000 -0.001 0.000 1.155 29 F HN 0.195 nan 8.300 nan 0.000 0.461 30 L N 4.941 126.235 121.223 0.118 0.000 2.295 30 L HA 0.545 4.885 4.340 -0.000 0.000 0.285 30 L C -1.995 174.908 176.870 0.055 0.000 1.035 30 L CA -1.994 52.885 54.840 0.065 0.000 0.806 30 L CB 0.660 42.730 42.059 0.018 0.000 1.214 30 L HN 0.367 nan 8.230 nan 0.000 0.426 31 P HA 0.039 nan 4.420 nan 0.000 0.273 31 P C 0.320 177.605 177.300 -0.025 0.000 1.252 31 P CA -0.328 62.781 63.100 0.015 0.000 0.809 31 P CB 0.623 32.326 31.700 0.005 0.000 1.017 32 N N -0.685 117.992 118.700 -0.039 0.000 2.124 32 N HA -0.024 4.716 4.740 -0.000 0.000 0.189 32 N C -0.000 175.321 175.510 -0.314 0.000 1.050 32 N CA 0.629 53.614 53.050 -0.107 0.000 0.848 32 N CB -0.549 37.934 38.487 -0.006 0.000 1.027 32 N HN 0.259 nan 8.380 nan 0.000 0.435 33 L N -0.075 121.018 121.223 -0.217 0.000 1.129 33 L HA -0.254 4.086 4.340 -0.000 0.000 0.369 33 L C 0.243 176.796 176.870 -0.528 0.000 1.005 33 L CA 0.822 55.531 54.840 -0.219 0.000 1.201 33 L CB -0.729 41.253 42.059 -0.129 0.000 0.072 33 L HN 0.533 nan 8.230 nan 0.000 0.259 34 H N -0.319 118.772 119.070 0.035 0.000 3.774 34 H HA 0.110 4.666 4.556 -0.000 0.000 0.262 34 H C 0.392 175.732 175.328 0.020 0.000 1.114 34 H CA 0.618 56.680 56.048 0.024 0.000 1.194 34 H CB 0.583 30.358 29.762 0.022 0.000 1.536 34 H HN 0.925 nan 8.280 nan 0.000 0.860 35 S N 1.064 116.836 115.700 0.121 0.000 3.394 35 S HA -0.240 4.230 4.470 -0.000 0.000 0.490 35 S C -0.449 174.172 174.600 0.036 0.000 0.702 35 S CA 0.663 58.909 58.200 0.077 0.000 1.358 35 S CB -1.920 61.304 63.200 0.041 0.000 1.128 35 S HN 0.675 nan 8.310 nan 0.000 0.775 36 H N 2.903 121.889 119.070 -0.141 0.000 2.479 36 H HA 0.646 5.202 4.556 -0.000 0.000 0.335 36 H C 0.514 175.572 175.328 -0.451 0.000 1.142 36 H CA -1.035 54.785 56.048 -0.379 0.000 1.234 36 H CB 0.888 30.233 29.762 -0.695 0.000 1.503 36 H HN 0.589 nan 8.280 nan 0.000 0.510 37 R N 4.432 124.246 120.500 -1.142 0.000 2.325 37 R HA 0.091 4.431 4.340 -0.000 0.000 0.323 37 R C -1.118 174.830 176.300 -0.586 0.000 1.177 37 R CA -0.165 55.462 56.100 -0.789 0.000 1.018 37 R CB -0.957 28.850 30.300 -0.821 0.000 1.070 37 R HN 0.399 nan 8.270 nan 0.000 0.495 38 F N 2.274 122.264 119.950 0.067 0.000 2.394 38 F HA 0.169 4.696 4.527 -0.000 0.000 0.340 38 F C 0.822 177.006 175.800 0.640 0.000 1.105 38 F CA -0.705 57.508 58.000 0.355 0.000 1.124 38 F CB 0.819 39.981 39.000 0.270 0.000 1.145 38 F HN 0.375 nan 8.300 nan 0.000 0.505 39 W N 6.554 128.256 121.300 0.670 0.000 2.318 39 W HA 0.355 5.015 4.660 -0.000 0.000 0.362 39 W C 0.578 177.220 176.519 0.204 0.000 0.978 39 W CA -0.867 56.709 57.345 0.385 0.000 1.509 39 W CB 0.959 30.513 29.460 0.156 0.000 1.437 39 W HN 0.540 nan 8.180 nan 0.000 0.361 40 V N 2.146 121.972 119.914 -0.146 0.000 2.453 40 V HA -0.312 3.808 4.120 -0.000 0.000 0.252 40 V C 1.891 177.575 176.094 -0.682 0.000 1.068 40 V CA 2.261 64.374 62.300 -0.311 0.000 1.070 40 V CB -0.643 31.075 31.823 -0.174 0.000 0.664 40 V HN 0.763 nan 8.190 nan 0.000 0.461 41 E N 0.882 120.139 120.200 -1.571 0.000 4.153 41 E HA -0.433 3.917 4.350 -0.000 0.000 0.193 41 E C 1.849 178.061 176.600 -0.646 0.000 1.249 41 E CA 3.318 58.844 56.400 -1.457 0.000 2.292 41 E CB -2.001 27.245 29.700 -0.757 0.000 1.844 41 E HN 0.954 nan 8.360 nan 0.000 0.356 42 S N 0.753 116.224 115.700 -0.381 0.000 2.374 42 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 42 S C 1.934 176.419 174.600 -0.192 0.000 1.037 42 S CA 2.186 60.259 58.200 -0.210 0.000 1.024 42 S CB -0.349 62.765 63.200 -0.143 0.000 0.861 42 S HN 0.476 nan 8.310 nan 0.000 0.456 43 E N 0.554 120.624 120.200 -0.217 0.000 2.481 43 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 43 E C 0.664 177.160 176.600 -0.173 0.000 1.047 43 E CA 0.329 56.647 56.400 -0.137 0.000 0.867 43 E CB -0.018 29.643 29.700 -0.065 0.000 0.858 43 E HN 0.327 nan 8.360 nan 0.000 0.513 44 K N -0.455 119.732 120.400 -0.355 0.000 3.548 44 K HA -0.287 4.033 4.320 -0.000 0.000 0.310 44 K C 0.742 177.242 176.600 -0.165 0.000 1.282 44 K CA 1.398 57.482 56.287 -0.337 0.000 1.008 44 K CB -1.094 31.362 32.500 -0.072 0.000 1.265 44 K HN 0.210 nan 8.250 nan 0.000 0.430 45 R N -1.329 119.110 120.500 -0.102 0.000 0.587 45 R HA 0.288 4.628 4.340 -0.000 0.000 0.048 45 R C 0.938 177.432 176.300 0.323 0.000 0.448 45 R CA 1.651 57.818 56.100 0.112 0.000 2.164 45 R CB -0.077 30.290 30.300 0.113 0.000 0.482 45 R HN 0.257 nan 8.270 nan 0.000 0.806 46 F N -0.163 119.903 119.950 0.194 0.000 3.101 46 F HA 0.026 4.553 4.527 -0.000 0.000 0.295 46 F C -0.585 175.351 175.800 0.226 0.000 1.116 46 F CA -0.577 57.609 58.000 0.311 0.000 0.728 46 F CB 0.136 39.339 39.000 0.339 0.000 1.784 46 F HN 0.216 nan 8.300 nan 0.000 0.459 47 V N 1.133 121.282 119.914 0.393 0.000 2.877 47 V HA -0.012 4.108 4.120 -0.000 0.000 0.294 47 V C 0.208 176.462 176.094 0.268 0.000 1.280 47 V CA 1.636 64.122 62.300 0.311 0.000 1.372 47 V CB 0.900 32.974 31.823 0.418 0.000 0.867 47 V HN 0.448 nan 8.190 nan 0.000 0.513 48 T N 6.819 121.469 114.554 0.159 0.000 3.150 48 T HA 0.626 4.976 4.350 -0.000 0.000 0.383 48 T C -0.566 174.203 174.700 0.115 0.000 1.313 48 T CA -0.779 61.365 62.100 0.074 0.000 1.235 48 T CB -0.406 68.404 68.868 -0.097 0.000 1.088 48 T HN 0.865 nan 8.240 nan 0.000 0.556 49 L N 1.753 123.102 121.223 0.210 0.000 2.456 49 L HA 0.637 4.977 4.340 -0.000 0.000 0.257 49 L C 0.915 177.877 176.870 0.153 0.000 1.162 49 L CA -0.881 54.067 54.840 0.181 0.000 0.808 49 L CB 0.088 42.265 42.059 0.197 0.000 1.136 49 L HN 0.362 nan 8.230 nan 0.000 0.466 50 R N 0.686 121.254 120.500 0.113 0.000 2.609 50 R HA 0.400 4.740 4.340 -0.000 0.000 0.271 50 R C -1.088 175.275 176.300 0.106 0.000 1.403 50 R CA -0.186 55.967 56.100 0.089 0.000 1.138 50 R CB -0.317 30.017 30.300 0.056 0.000 1.142 50 R HN 0.569 nan 8.270 nan 0.000 0.559 51 V N 2.034 122.040 119.914 0.154 0.000 2.743 51 V HA 0.291 4.411 4.120 -0.000 0.000 0.301 51 V C 0.376 176.540 176.094 0.118 0.000 1.057 51 V CA -0.632 61.771 62.300 0.172 0.000 1.006 51 V CB 1.758 33.773 31.823 0.321 0.000 1.024 51 V HN 0.740 nan 8.190 nan 0.000 0.473 52 S N 2.319 118.074 115.700 0.091 0.000 2.537 52 S HA 0.814 5.284 4.470 -0.000 0.000 0.301 52 S C 0.012 174.664 174.600 0.087 0.000 1.092 52 S CA -0.244 57.988 58.200 0.054 0.000 1.048 52 S CB 1.601 64.813 63.200 0.020 0.000 1.053 52 S HN 1.467 nan 8.310 nan 0.000 0.501 53 A N 2.707 125.590 122.820 0.105 0.000 2.614 53 A HA 0.266 4.586 4.320 -0.000 0.000 0.231 53 A C 1.477 179.102 177.584 0.069 0.000 1.076 53 A CA 0.829 52.931 52.037 0.109 0.000 0.767 53 A CB -0.412 18.661 19.000 0.122 0.000 1.012 53 A HN 1.445 nan 8.150 nan 0.000 0.512 54 K N -0.205 120.229 120.400 0.058 0.000 6.035 54 K HA -0.262 4.058 4.320 -0.000 0.000 0.451 54 K C 1.369 177.991 176.600 0.038 0.000 0.399 54 K CA 2.902 59.213 56.287 0.040 0.000 1.899 54 K CB -1.996 30.523 32.500 0.032 0.000 0.814 54 K HN 1.548 nan 8.250 nan 0.000 0.694 55 G N 0.843 109.670 108.800 0.045 0.000 2.498 55 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 55 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 55 G C 1.652 176.583 174.900 0.051 0.000 1.119 55 G CA 1.129 46.253 45.100 0.040 0.000 0.766 55 G HN 0.453 nan 8.290 nan 0.000 0.552 56 M N -0.678 118.970 119.600 0.080 0.000 2.287 56 M HA 0.122 4.602 4.480 -0.000 0.000 0.266 56 M C 2.675 179.007 176.300 0.053 0.000 1.079 56 M CA 0.570 55.939 55.300 0.114 0.000 1.146 56 M CB 0.018 32.709 32.600 0.153 0.000 1.374 56 M HN 0.077 nan 8.290 nan 0.000 0.435 57 R N -0.244 120.277 120.500 0.036 0.000 2.170 57 R HA -0.130 4.210 4.340 -0.000 0.000 0.242 57 R C 1.965 178.264 176.300 -0.001 0.000 1.145 57 R CA 1.163 57.273 56.100 0.018 0.000 0.984 57 R CB -0.726 29.584 30.300 0.015 0.000 0.869 57 R HN 0.247 nan 8.270 nan 0.000 0.455 58 V N 1.230 121.138 119.914 -0.009 0.000 2.270 58 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 58 V C 2.235 178.293 176.094 -0.060 0.000 1.043 58 V CA 1.612 63.893 62.300 -0.031 0.000 1.014 58 V CB -0.431 31.372 31.823 -0.033 0.000 0.645 58 V HN 0.225 nan 8.190 nan 0.000 0.447 59 I N 0.707 121.222 120.570 -0.093 0.000 2.264 59 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 59 I C 1.941 177.992 176.117 -0.109 0.000 1.111 59 I CA 1.661 62.857 61.300 -0.174 0.000 1.382 59 I CB -1.468 36.316 38.000 -0.361 0.000 1.060 59 I HN 0.351 nan 8.210 nan 0.000 0.418 60 D N 0.597 120.969 120.400 -0.046 0.000 2.363 60 D HA -0.096 4.544 4.640 -0.000 0.000 0.226 60 D C 2.062 178.353 176.300 -0.015 0.000 1.020 60 D CA 0.700 54.693 54.000 -0.011 0.000 0.892 60 D CB 0.249 41.060 40.800 0.018 0.000 0.900 60 D HN 0.481 nan 8.370 nan 0.000 0.531 61 K N 0.011 120.394 120.400 -0.028 0.000 2.443 61 K HA 0.103 4.423 4.320 -0.000 0.000 0.200 61 K C 1.543 178.123 176.600 -0.034 0.000 1.278 61 K CA -0.047 56.226 56.287 -0.024 0.000 0.925 61 K CB 0.772 33.261 32.500 -0.018 0.000 1.225 61 K HN -0.173 nan 8.250 nan 0.000 0.514 62 K N -0.303 120.068 120.400 -0.049 0.000 2.121 62 K HA 0.175 4.495 4.320 -0.000 0.000 0.203 62 K C -0.107 176.453 176.600 -0.068 0.000 1.041 62 K CA 0.796 57.049 56.287 -0.056 0.000 0.969 62 K CB 0.806 33.268 32.500 -0.063 0.000 0.799 62 K HN 0.235 nan 8.250 nan 0.000 0.456 63 G N 0.715 109.458 108.800 -0.094 0.000 3.088 63 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.620 63 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.620 63 G C 0.058 174.864 174.900 -0.157 0.000 1.375 63 G CA -0.890 44.146 45.100 -0.106 0.000 1.016 63 G HN 0.005 nan 8.290 nan 0.000 0.590 64 I N 1.129 121.578 120.570 -0.202 0.000 2.229 64 I HA -0.212 3.958 4.170 -0.000 0.000 0.250 64 I C 2.303 178.287 176.117 -0.222 0.000 1.096 64 I CA 2.186 63.319 61.300 -0.278 0.000 1.358 64 I CB -0.139 37.706 38.000 -0.258 0.000 1.047 64 I HN 0.614 nan 8.210 nan 0.000 0.422 65 D N 0.164 120.468 120.400 -0.160 0.000 2.103 65 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 65 D C 2.218 178.445 176.300 -0.123 0.000 0.978 65 D CA 2.087 56.009 54.000 -0.130 0.000 0.829 65 D CB -0.386 40.357 40.800 -0.096 0.000 0.981 65 D HN 0.393 nan 8.370 nan 0.000 0.464 66 T N 0.968 115.456 114.554 -0.109 0.000 2.833 66 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 66 T C 2.310 176.944 174.700 -0.111 0.000 1.054 66 T CA 0.517 62.563 62.100 -0.091 0.000 1.135 66 T CB -0.333 68.489 68.868 -0.077 0.000 0.869 66 T HN -0.038 nan 8.240 nan 0.000 0.466 67 V N 1.823 121.646 119.914 -0.152 0.000 2.221 67 V HA -0.064 4.056 4.120 -0.000 0.000 0.242 67 V C 2.534 178.500 176.094 -0.212 0.000 1.041 67 V CA 1.420 63.614 62.300 -0.177 0.000 0.995 67 V CB -0.804 30.881 31.823 -0.231 0.000 0.635 67 V HN 0.407 nan 8.190 nan 0.000 0.448 68 L N 0.411 121.447 121.223 -0.311 0.000 2.263 68 L HA -0.200 4.140 4.340 -0.000 0.000 0.216 68 L C 2.665 179.399 176.870 -0.227 0.000 1.111 68 L CA 1.186 55.739 54.840 -0.478 0.000 0.773 68 L CB -0.951 40.696 42.059 -0.686 0.000 0.906 68 L HN 0.405 nan 8.230 nan 0.000 0.439 69 A N 0.162 122.899 122.820 -0.138 0.000 1.892 69 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 69 A C 1.743 179.300 177.584 -0.046 0.000 1.188 69 A CA 1.500 53.499 52.037 -0.064 0.000 0.631 69 A CB -0.312 18.652 19.000 -0.060 0.000 0.822 69 A HN 0.489 nan 8.150 nan 0.000 0.447 70 E N -1.143 119.017 120.200 -0.068 0.000 4.191 70 E HA 0.223 4.573 4.350 -0.000 0.000 0.576 70 E C 1.031 177.611 176.600 -0.034 0.000 0.354 70 E CA -0.042 56.332 56.400 -0.043 0.000 3.711 70 E CB -0.137 29.532 29.700 -0.053 0.000 2.371 70 E HN 0.117 nan 8.360 nan 0.000 0.331 71 L N -0.039 121.165 121.223 -0.030 0.000 3.629 71 L HA -0.465 3.875 4.340 -0.000 0.000 0.053 71 L C 2.255 179.175 176.870 0.083 0.000 4.215 71 L CA 2.867 57.714 54.840 0.011 0.000 0.846 71 L CB -2.238 39.780 42.059 -0.068 0.000 3.418 71 L HN 0.754 nan 8.230 nan 0.000 0.742 72 R N 0.569 121.164 120.500 0.159 0.000 2.170 72 R HA -0.082 4.258 4.340 -0.000 0.000 0.242 72 R C 1.997 178.348 176.300 0.084 0.000 1.145 72 R CA 1.968 58.173 56.100 0.175 0.000 0.984 72 R CB -0.494 29.959 30.300 0.255 0.000 0.869 72 R HN 0.537 nan 8.270 nan 0.000 0.455 73 A N 2.939 125.791 122.820 0.053 0.000 1.835 73 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 73 A C 2.321 179.920 177.584 0.025 0.000 1.199 73 A CA 1.674 53.728 52.037 0.028 0.000 0.615 73 A CB -0.595 18.410 19.000 0.010 0.000 0.838 73 A HN 0.612 nan 8.150 nan 0.000 0.444 74 R N -1.287 119.227 120.500 0.024 0.000 2.189 74 R HA 0.203 4.543 4.340 -0.000 0.000 0.223 74 R C 1.148 177.465 176.300 0.028 0.000 1.092 74 R CA 1.235 57.348 56.100 0.020 0.000 0.989 74 R CB -0.476 29.834 30.300 0.017 0.000 0.876 74 R HN 1.087 nan 8.270 nan 0.000 0.457 75 G N 0.888 109.713 108.800 0.042 0.000 2.141 75 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.164 75 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.164 75 G C -0.300 174.634 174.900 0.056 0.000 1.009 75 G CA -0.008 45.118 45.100 0.044 0.000 0.677 75 G HN 0.499 nan 8.290 nan 0.000 0.508 76 E N 1.004 121.250 120.200 0.076 0.000 2.410 76 E HA 0.527 4.877 4.350 -0.000 0.000 0.255 76 E C 1.684 178.359 176.600 0.124 0.000 1.194 76 E CA 0.236 56.689 56.400 0.089 0.000 0.955 76 E CB 0.471 30.225 29.700 0.089 0.000 0.988 76 E HN 0.550 nan 8.360 nan 0.000 0.461 77 K N 1.647 122.116 120.400 0.115 0.000 2.412 77 K HA -0.027 4.293 4.320 -0.000 0.000 0.245 77 K C 0.019 176.731 176.600 0.188 0.000 1.054 77 K CA 0.311 56.660 56.287 0.102 0.000 1.116 77 K CB -0.526 32.023 32.500 0.081 0.000 1.437 77 K HN 0.672 nan 8.250 nan 0.000 0.542 78 Y N 0.000 120.319 120.300 0.032 0.000 0.000 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 78 Y CA 0.000 58.125 58.100 0.041 0.000 0.000 78 Y CB 0.000 38.485 38.460 0.042 0.000 0.000 78 Y HN 0.000 nan 8.280 nan 0.000 0.000