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 2qba_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 0.918 121.421 120.500 0.005 0.000 2.629 3 R HA -0.187 4.153 4.340 -0.000 0.000 0.225 3 R C -0.113 176.191 176.300 0.006 0.000 0.777 3 R CA 0.812 56.912 56.100 0.001 0.000 0.528 3 R CB -1.602 28.698 30.300 -0.000 0.000 1.182 3 R HN 0.349 nan 8.270 nan 0.000 0.520 4 V N -3.089 116.831 119.914 0.010 0.000 2.487 4 V HA 0.178 4.298 4.120 -0.000 0.000 0.298 4 V C 1.494 177.600 176.094 0.019 0.000 1.028 4 V CA -1.123 61.186 62.300 0.015 0.000 0.860 4 V CB 1.582 33.416 31.823 0.018 0.000 0.991 4 V HN 0.546 nan 8.190 nan 0.000 0.427 5 C N 2.745 122.056 119.300 0.018 0.000 2.392 5 C HA -0.225 4.235 4.460 -0.000 0.000 0.276 5 C C 2.456 177.468 174.990 0.036 0.000 1.212 5 C CA 2.403 61.436 59.018 0.025 0.000 1.791 5 C CB -1.176 26.577 27.740 0.021 0.000 2.063 5 C HN 1.284 nan 8.230 nan 0.000 0.481 6 Q N -2.648 117.170 119.800 0.031 0.000 2.905 6 Q HA -0.317 4.023 4.340 -0.000 0.000 0.188 6 Q C 1.263 177.278 176.000 0.025 0.000 2.676 6 Q CA 2.085 57.909 55.803 0.035 0.000 0.553 6 Q CB -1.626 27.143 28.738 0.053 0.000 0.513 6 Q HN 0.585 nan 8.270 nan 0.000 0.638 7 V N 0.349 120.278 119.914 0.025 0.000 3.354 7 V HA 0.067 4.187 4.120 -0.000 0.000 0.258 7 V C 1.545 177.635 176.094 -0.006 0.000 1.159 7 V CA 2.265 64.565 62.300 0.001 0.000 1.125 7 V CB 0.541 32.367 31.823 0.004 0.000 0.774 7 V HN 0.664 nan 8.190 nan 0.000 0.464 8 T N -4.265 110.292 114.554 0.005 0.000 3.130 8 T HA 0.290 4.640 4.350 -0.000 0.000 0.288 8 T C 1.313 176.014 174.700 0.002 0.000 0.936 8 T CA 0.809 62.909 62.100 -0.000 0.000 0.897 8 T CB 0.370 69.239 68.868 0.002 0.000 1.178 8 T HN 1.326 nan 8.240 nan 0.000 0.543 9 G N 2.131 110.935 108.800 0.007 0.000 2.273 9 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.280 9 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.280 9 G C -0.177 174.726 174.900 0.006 0.000 1.047 9 G CA 0.217 45.322 45.100 0.007 0.000 0.869 9 G HN 0.687 nan 8.290 nan 0.000 0.502 10 K N 0.570 120.975 120.400 0.008 0.000 2.262 10 K HA 0.310 4.630 4.320 -0.000 0.000 0.288 10 K C 1.211 177.817 176.600 0.011 0.000 1.090 10 K CA -0.239 56.052 56.287 0.007 0.000 0.918 10 K CB 0.401 32.906 32.500 0.009 0.000 1.139 10 K HN 0.460 nan 8.250 nan 0.000 0.462 11 R N 2.541 123.047 120.500 0.011 0.000 2.608 11 R HA 0.351 4.690 4.340 -0.000 0.000 0.255 11 R C -2.261 174.055 176.300 0.026 0.000 1.086 11 R CA -1.919 54.191 56.100 0.016 0.000 1.125 11 R CB 0.211 30.520 30.300 0.014 0.000 1.193 11 R HN 0.385 nan 8.270 nan 0.000 0.553 12 P HA 0.064 nan 4.420 nan 0.000 0.287 12 P C -0.457 176.885 177.300 0.069 0.000 1.307 12 P CA -0.252 62.885 63.100 0.062 0.000 0.777 12 P CB 1.044 32.775 31.700 0.053 0.000 0.883 13 V N 1.161 121.130 119.914 0.091 0.000 2.716 13 V HA 0.603 4.723 4.120 -0.000 0.000 0.304 13 V C 0.595 176.791 176.094 0.170 0.000 1.053 13 V CA -0.574 61.767 62.300 0.070 0.000 0.984 13 V CB 1.163 32.968 31.823 -0.030 0.000 1.021 13 V HN 0.589 nan 8.190 nan 0.000 0.467 14 T N 1.605 116.234 114.554 0.125 0.000 2.918 14 T HA 0.809 5.158 4.350 -0.000 0.000 0.283 14 T C 0.112 174.945 174.700 0.222 0.000 1.001 14 T CA 0.483 62.684 62.100 0.167 0.000 1.041 14 T CB 0.924 69.846 68.868 0.089 0.000 1.028 14 T HN 1.690 nan 8.240 nan 0.000 0.511 15 G N 2.275 111.242 108.800 0.278 0.000 2.561 15 G HA2 0.479 4.439 3.960 -0.000 0.000 0.310 15 G HA3 0.479 4.439 3.960 -0.000 0.000 0.310 15 G C -1.882 173.131 174.900 0.188 0.000 1.292 15 G CA -0.830 44.460 45.100 0.317 0.000 0.811 15 G HN 0.737 nan 8.290 nan 0.000 0.482 16 N N 0.352 119.152 118.700 0.167 0.000 2.272 16 N HA 0.333 5.073 4.740 -0.000 0.000 0.305 16 N C 0.563 176.107 175.510 0.058 0.000 1.103 16 N CA -0.865 52.233 53.050 0.081 0.000 0.791 16 N CB 2.139 40.662 38.487 0.060 0.000 1.356 16 N HN 0.455 nan 8.380 nan 0.000 0.486 17 N N 0.898 119.605 118.700 0.012 0.000 2.216 17 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 17 N C 0.024 175.544 175.510 0.016 0.000 1.017 17 N CA 0.533 53.578 53.050 -0.008 0.000 0.861 17 N CB 0.030 38.505 38.487 -0.021 0.000 0.986 17 N HN 0.498 nan 8.380 nan 0.000 0.428 18 R N 1.470 121.983 120.500 0.021 0.000 3.188 18 R HA -0.155 4.185 4.340 -0.000 0.000 0.247 18 R C -0.129 176.183 176.300 0.020 0.000 0.918 18 R CA 0.438 56.550 56.100 0.020 0.000 0.629 18 R CB -1.633 28.684 30.300 0.028 0.000 1.087 18 R HN 0.342 nan 8.270 nan 0.000 0.462 19 S N -0.850 114.865 115.700 0.024 0.000 2.612 19 S HA 0.028 4.498 4.470 -0.000 0.000 0.253 19 S C 0.740 175.377 174.600 0.062 0.000 1.346 19 S CA -0.186 58.042 58.200 0.047 0.000 0.976 19 S CB 0.548 63.775 63.200 0.045 0.000 0.949 19 S HN 0.550 nan 8.310 nan 0.000 0.584 20 H N 0.478 119.550 119.070 0.003 0.000 2.935 20 H HA 0.321 4.877 4.556 -0.000 0.000 0.376 20 H C 1.503 176.833 175.328 0.004 0.000 1.307 20 H CA 1.737 57.787 56.048 0.004 0.000 1.442 20 H CB -0.162 29.602 29.762 0.003 0.000 1.427 20 H HN 1.297 nan 8.280 nan 0.000 0.615 21 A N 1.368 124.024 122.820 -0.274 0.000 3.153 21 A HA -0.232 4.088 4.320 -0.000 0.000 0.265 21 A C 1.315 178.844 177.584 -0.092 0.000 1.212 21 A CA 0.915 52.887 52.037 -0.109 0.000 1.018 21 A CB -2.281 16.738 19.000 0.031 0.000 1.130 21 A HN 0.900 nan 8.150 nan 0.000 0.873 22 L N -2.344 118.810 121.223 -0.115 0.000 3.843 22 L HA -0.244 4.096 4.340 -0.000 0.000 0.411 22 L C 0.255 177.109 176.870 -0.027 0.000 1.205 22 L CA 0.630 55.431 54.840 -0.065 0.000 0.945 22 L CB -1.947 40.072 42.059 -0.065 0.000 1.929 22 L HN 0.749 nan 8.230 nan 0.000 0.934 23 N N 1.188 119.881 118.700 -0.012 0.000 2.497 23 N HA 0.428 5.168 4.740 -0.000 0.000 0.268 23 N C 0.408 175.920 175.510 0.004 0.000 1.171 23 N CA 0.708 53.759 53.050 0.001 0.000 0.948 23 N CB 1.275 39.769 38.487 0.011 0.000 1.069 23 N HN 0.337 nan 8.380 nan 0.000 0.460 24 A N 2.045 124.868 122.820 0.005 0.000 2.289 24 A HA 0.524 4.844 4.320 -0.000 0.000 0.298 24 A C -0.204 177.385 177.584 0.009 0.000 1.208 24 A CA -0.328 51.715 52.037 0.009 0.000 0.845 24 A CB 0.268 19.273 19.000 0.009 0.000 1.125 24 A HN 0.548 nan 8.150 nan 0.000 0.517 25 T N 3.580 118.140 114.554 0.010 0.000 3.078 25 T HA 0.253 4.603 4.350 -0.000 0.000 0.328 25 T C -0.458 174.245 174.700 0.006 0.000 0.987 25 T CA -0.927 61.175 62.100 0.005 0.000 1.049 25 T CB 0.791 69.659 68.868 -0.001 0.000 1.011 25 T HN 0.596 nan 8.240 nan 0.000 0.463 26 K N 2.893 123.299 120.400 0.010 0.000 2.559 26 K HA 0.228 4.548 4.320 -0.000 0.000 0.279 26 K C 0.807 177.408 176.600 0.002 0.000 0.967 26 K CA 0.324 56.621 56.287 0.017 0.000 1.000 26 K CB 0.783 33.294 32.500 0.017 0.000 0.890 26 K HN 0.907 nan 8.250 nan 0.000 0.501 27 R N 0.303 120.807 120.500 0.008 0.000 3.780 27 R HA 0.508 4.848 4.340 -0.000 0.000 0.170 27 R C -0.876 175.423 176.300 -0.000 0.000 0.814 27 R CA -0.967 55.113 56.100 -0.034 0.000 0.602 27 R CB 0.911 31.142 30.300 -0.114 0.000 1.379 27 R HN 0.676 nan 8.270 nan 0.000 0.356 28 R N -0.355 120.111 120.500 -0.058 0.000 3.197 28 R HA 0.287 4.627 4.340 -0.000 0.000 0.261 28 R C -1.949 174.332 176.300 -0.031 0.000 1.015 28 R CA -0.815 55.329 56.100 0.073 0.000 0.949 28 R CB 0.375 30.711 30.300 0.059 0.000 1.256 28 R HN 0.292 nan 8.270 nan 0.000 0.514 29 F N 2.889 122.838 119.950 -0.002 0.000 2.388 29 F HA 0.492 5.019 4.527 -0.000 0.000 0.358 29 F C 0.162 175.959 175.800 -0.006 0.000 1.122 29 F CA -0.902 57.096 58.000 -0.002 0.000 1.056 29 F CB 1.557 40.557 39.000 -0.001 0.000 1.155 29 F HN 0.203 nan 8.300 nan 0.000 0.461 30 L N 4.908 126.202 121.223 0.119 0.000 2.295 30 L HA 0.552 4.892 4.340 -0.000 0.000 0.285 30 L C -2.010 174.892 176.870 0.054 0.000 1.035 30 L CA -1.997 52.883 54.840 0.066 0.000 0.806 30 L CB 0.703 42.773 42.059 0.019 0.000 1.214 30 L HN 0.369 nan 8.230 nan 0.000 0.426 31 P HA 0.041 nan 4.420 nan 0.000 0.273 31 P C 0.317 177.602 177.300 -0.025 0.000 1.252 31 P CA -0.326 62.783 63.100 0.015 0.000 0.809 31 P CB 0.624 32.327 31.700 0.005 0.000 1.017 32 N N -0.651 118.026 118.700 -0.038 0.000 2.124 32 N HA -0.025 4.715 4.740 -0.000 0.000 0.189 32 N C 0.003 175.325 175.510 -0.313 0.000 1.050 32 N CA 0.649 53.636 53.050 -0.105 0.000 0.848 32 N CB -0.575 37.910 38.487 -0.003 0.000 1.027 32 N HN 0.265 nan 8.380 nan 0.000 0.435 33 L N -0.139 120.953 121.223 -0.219 0.000 1.129 33 L HA -0.253 4.087 4.340 -0.000 0.000 0.369 33 L C 0.224 176.771 176.870 -0.537 0.000 1.005 33 L CA 0.806 55.513 54.840 -0.222 0.000 1.201 33 L CB -0.731 41.249 42.059 -0.131 0.000 0.072 33 L HN 0.538 nan 8.230 nan 0.000 0.259 34 H N -0.321 118.769 119.070 0.035 0.000 3.774 34 H HA 0.110 4.666 4.556 -0.000 0.000 0.262 34 H C 0.381 175.721 175.328 0.020 0.000 1.114 34 H CA 0.610 56.672 56.048 0.024 0.000 1.194 34 H CB 0.583 30.358 29.762 0.021 0.000 1.536 34 H HN 0.925 nan 8.280 nan 0.000 0.860 35 S N 1.069 116.841 115.700 0.121 0.000 3.394 35 S HA -0.240 4.230 4.470 -0.000 0.000 0.490 35 S C -0.459 174.164 174.600 0.038 0.000 0.702 35 S CA 0.653 58.899 58.200 0.077 0.000 1.358 35 S CB -1.895 61.329 63.200 0.041 0.000 1.128 35 S HN 0.674 nan 8.310 nan 0.000 0.775 36 H N 2.905 121.890 119.070 -0.142 0.000 2.479 36 H HA 0.645 5.201 4.556 -0.000 0.000 0.335 36 H C 0.505 175.559 175.328 -0.457 0.000 1.142 36 H CA -1.039 54.779 56.048 -0.384 0.000 1.234 36 H CB 0.897 30.236 29.762 -0.705 0.000 1.503 36 H HN 0.591 nan 8.280 nan 0.000 0.510 37 R N 4.474 124.286 120.500 -1.146 0.000 2.325 37 R HA 0.089 4.429 4.340 -0.000 0.000 0.323 37 R C -1.104 174.824 176.300 -0.619 0.000 1.177 37 R CA -0.154 55.466 56.100 -0.801 0.000 1.018 37 R CB -0.997 28.811 30.300 -0.819 0.000 1.070 37 R HN 0.398 nan 8.270 nan 0.000 0.495 38 F N 2.251 122.227 119.950 0.043 0.000 2.394 38 F HA 0.169 4.696 4.527 -0.000 0.000 0.340 38 F C 0.829 177.011 175.800 0.637 0.000 1.105 38 F CA -0.697 57.507 58.000 0.340 0.000 1.124 38 F CB 0.815 39.973 39.000 0.262 0.000 1.145 38 F HN 0.372 nan 8.300 nan 0.000 0.505 39 W N 6.529 128.228 121.300 0.666 0.000 2.318 39 W HA 0.357 5.017 4.660 -0.000 0.000 0.362 39 W C 0.570 177.207 176.519 0.197 0.000 0.978 39 W CA -0.871 56.697 57.345 0.373 0.000 1.509 39 W CB 0.963 30.506 29.460 0.138 0.000 1.437 39 W HN 0.540 nan 8.180 nan 0.000 0.361 40 V N 2.162 121.980 119.914 -0.160 0.000 2.380 40 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 40 V C 1.887 177.571 176.094 -0.684 0.000 1.063 40 V CA 2.279 64.388 62.300 -0.318 0.000 1.055 40 V CB -0.653 31.059 31.823 -0.185 0.000 0.657 40 V HN 0.763 nan 8.190 nan 0.000 0.455 41 E N 0.849 120.109 120.200 -1.567 0.000 4.153 41 E HA -0.429 3.921 4.350 -0.000 0.000 0.193 41 E C 1.844 178.061 176.600 -0.638 0.000 1.249 41 E CA 3.312 58.850 56.400 -1.435 0.000 2.292 41 E CB -2.011 27.252 29.700 -0.729 0.000 1.844 41 E HN 0.952 nan 8.360 nan 0.000 0.356 42 S N 0.766 116.240 115.700 -0.376 0.000 2.365 42 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 42 S C 1.938 176.424 174.600 -0.191 0.000 1.039 42 S CA 2.193 60.269 58.200 -0.208 0.000 1.033 42 S CB -0.351 62.765 63.200 -0.141 0.000 0.887 42 S HN 0.475 nan 8.310 nan 0.000 0.447 43 E N 0.561 120.631 120.200 -0.217 0.000 2.427 43 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 43 E C 0.690 177.184 176.600 -0.175 0.000 1.028 43 E CA 0.372 56.689 56.400 -0.139 0.000 0.864 43 E CB -0.018 29.642 29.700 -0.067 0.000 0.813 43 E HN 0.335 nan 8.360 nan 0.000 0.514 44 K N -0.500 119.685 120.400 -0.359 0.000 3.548 44 K HA -0.284 4.036 4.320 -0.000 0.000 0.310 44 K C 0.736 177.226 176.600 -0.184 0.000 1.282 44 K CA 1.391 57.470 56.287 -0.347 0.000 1.008 44 K CB -1.099 31.354 32.500 -0.078 0.000 1.265 44 K HN 0.206 nan 8.250 nan 0.000 0.430 45 R N -1.329 119.101 120.500 -0.115 0.000 0.587 45 R HA 0.293 4.633 4.340 -0.000 0.000 0.048 45 R C 0.947 177.430 176.300 0.305 0.000 0.448 45 R CA 1.646 57.806 56.100 0.101 0.000 2.164 45 R CB -0.080 30.285 30.300 0.108 0.000 0.482 45 R HN 0.256 nan 8.270 nan 0.000 0.806 46 F N -0.177 119.883 119.950 0.183 0.000 3.101 46 F HA 0.027 4.554 4.527 -0.000 0.000 0.295 46 F C -0.581 175.352 175.800 0.221 0.000 1.116 46 F CA -0.575 57.605 58.000 0.301 0.000 0.728 46 F CB 0.145 39.347 39.000 0.337 0.000 1.784 46 F HN 0.216 nan 8.300 nan 0.000 0.459 47 V N 1.150 121.296 119.914 0.388 0.000 2.877 47 V HA -0.019 4.101 4.120 -0.000 0.000 0.294 47 V C 0.207 176.460 176.094 0.264 0.000 1.280 47 V CA 1.632 64.117 62.300 0.308 0.000 1.372 47 V CB 0.879 32.950 31.823 0.414 0.000 0.867 47 V HN 0.449 nan 8.190 nan 0.000 0.513 48 T N 6.788 121.436 114.554 0.157 0.000 3.150 48 T HA 0.626 4.976 4.350 -0.000 0.000 0.383 48 T C -0.585 174.184 174.700 0.115 0.000 1.313 48 T CA -0.784 61.360 62.100 0.073 0.000 1.235 48 T CB -0.398 68.412 68.868 -0.097 0.000 1.088 48 T HN 0.873 nan 8.240 nan 0.000 0.556 49 L N 1.767 123.116 121.223 0.211 0.000 2.421 49 L HA 0.636 4.975 4.340 -0.000 0.000 0.263 49 L C 0.913 177.875 176.870 0.155 0.000 1.122 49 L CA -0.876 54.072 54.840 0.181 0.000 0.804 49 L CB 0.084 42.260 42.059 0.195 0.000 1.150 49 L HN 0.369 nan 8.230 nan 0.000 0.457 50 R N 0.789 121.357 120.500 0.112 0.000 2.609 50 R HA 0.381 4.721 4.340 -0.000 0.000 0.271 50 R C -1.058 175.305 176.300 0.106 0.000 1.403 50 R CA -0.170 55.984 56.100 0.089 0.000 1.138 50 R CB -0.346 29.987 30.300 0.055 0.000 1.142 50 R HN 0.573 nan 8.270 nan 0.000 0.559 51 V N 2.072 122.079 119.914 0.155 0.000 2.743 51 V HA 0.279 4.399 4.120 -0.000 0.000 0.301 51 V C 0.385 176.550 176.094 0.118 0.000 1.057 51 V CA -0.621 61.783 62.300 0.174 0.000 1.006 51 V CB 1.752 33.770 31.823 0.326 0.000 1.024 51 V HN 0.740 nan 8.190 nan 0.000 0.473 52 S N 2.383 118.137 115.700 0.091 0.000 2.537 52 S HA 0.811 5.281 4.470 -0.000 0.000 0.301 52 S C 0.013 174.665 174.600 0.087 0.000 1.092 52 S CA -0.242 57.991 58.200 0.054 0.000 1.048 52 S CB 1.595 64.808 63.200 0.021 0.000 1.053 52 S HN 1.463 nan 8.310 nan 0.000 0.501 53 A N 2.742 125.625 122.820 0.105 0.000 2.614 53 A HA 0.269 4.589 4.320 -0.000 0.000 0.231 53 A C 1.472 179.098 177.584 0.069 0.000 1.076 53 A CA 0.825 52.927 52.037 0.109 0.000 0.767 53 A CB -0.407 18.667 19.000 0.122 0.000 1.012 53 A HN 1.440 nan 8.150 nan 0.000 0.512 54 K N -0.220 120.215 120.400 0.058 0.000 6.035 54 K HA -0.261 4.059 4.320 -0.000 0.000 0.451 54 K C 1.386 178.008 176.600 0.038 0.000 0.399 54 K CA 2.901 59.212 56.287 0.040 0.000 1.899 54 K CB -1.998 30.522 32.500 0.032 0.000 0.814 54 K HN 1.547 nan 8.250 nan 0.000 0.694 55 G N 0.885 109.712 108.800 0.045 0.000 2.501 55 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 55 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 55 G C 1.662 176.592 174.900 0.050 0.000 1.114 55 G CA 1.163 46.287 45.100 0.039 0.000 0.757 55 G HN 0.455 nan 8.290 nan 0.000 0.559 56 M N -0.645 119.003 119.600 0.080 0.000 2.287 56 M HA 0.109 4.589 4.480 -0.000 0.000 0.266 56 M C 2.682 179.014 176.300 0.054 0.000 1.079 56 M CA 0.625 55.993 55.300 0.114 0.000 1.146 56 M CB 0.006 32.697 32.600 0.152 0.000 1.374 56 M HN 0.084 nan 8.290 nan 0.000 0.435 57 R N -0.305 120.218 120.500 0.037 0.000 2.170 57 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 57 R C 1.952 178.252 176.300 -0.000 0.000 1.145 57 R CA 1.121 57.232 56.100 0.019 0.000 0.984 57 R CB -0.704 29.606 30.300 0.016 0.000 0.869 57 R HN 0.251 nan 8.270 nan 0.000 0.455 58 V N 1.231 121.140 119.914 -0.008 0.000 2.270 58 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 58 V C 2.241 178.300 176.094 -0.059 0.000 1.043 58 V CA 1.616 63.898 62.300 -0.030 0.000 1.014 58 V CB -0.426 31.377 31.823 -0.033 0.000 0.645 58 V HN 0.223 nan 8.190 nan 0.000 0.447 59 I N 0.712 121.227 120.570 -0.092 0.000 2.248 59 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 59 I C 1.956 178.010 176.117 -0.105 0.000 1.107 59 I CA 1.702 62.900 61.300 -0.171 0.000 1.373 59 I CB -1.467 36.319 38.000 -0.357 0.000 1.055 59 I HN 0.351 nan 8.210 nan 0.000 0.418 60 D N 0.601 120.974 120.400 -0.044 0.000 2.378 60 D HA -0.100 4.540 4.640 -0.000 0.000 0.227 60 D C 2.073 178.365 176.300 -0.014 0.000 1.012 60 D CA 0.725 54.720 54.000 -0.009 0.000 0.905 60 D CB 0.226 41.038 40.800 0.020 0.000 0.895 60 D HN 0.484 nan 8.370 nan 0.000 0.532 61 K N 0.009 120.393 120.400 -0.027 0.000 2.443 61 K HA 0.101 4.421 4.320 -0.000 0.000 0.200 61 K C 1.544 178.124 176.600 -0.032 0.000 1.278 61 K CA -0.041 56.233 56.287 -0.022 0.000 0.925 61 K CB 0.764 33.254 32.500 -0.017 0.000 1.225 61 K HN -0.171 nan 8.250 nan 0.000 0.514 62 K N -0.311 120.060 120.400 -0.048 0.000 2.121 62 K HA 0.176 4.496 4.320 -0.000 0.000 0.203 62 K C -0.103 176.457 176.600 -0.067 0.000 1.041 62 K CA 0.784 57.038 56.287 -0.055 0.000 0.969 62 K CB 0.818 33.281 32.500 -0.062 0.000 0.799 62 K HN 0.236 nan 8.250 nan 0.000 0.456 63 G N 0.690 109.435 108.800 -0.092 0.000 3.088 63 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.620 63 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.620 63 G C 0.046 174.852 174.900 -0.157 0.000 1.375 63 G CA -0.898 44.139 45.100 -0.105 0.000 1.016 63 G HN 0.005 nan 8.290 nan 0.000 0.590 64 I N 1.087 121.537 120.570 -0.200 0.000 2.229 64 I HA -0.195 3.975 4.170 -0.000 0.000 0.250 64 I C 2.282 178.265 176.117 -0.222 0.000 1.096 64 I CA 2.140 63.274 61.300 -0.276 0.000 1.358 64 I CB -0.130 37.718 38.000 -0.254 0.000 1.047 64 I HN 0.613 nan 8.210 nan 0.000 0.422 65 D N 0.142 120.447 120.400 -0.160 0.000 2.103 65 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 65 D C 2.216 178.443 176.300 -0.122 0.000 0.978 65 D CA 2.049 55.971 54.000 -0.131 0.000 0.829 65 D CB -0.375 40.368 40.800 -0.095 0.000 0.981 65 D HN 0.385 nan 8.370 nan 0.000 0.464 66 T N 0.960 115.449 114.554 -0.108 0.000 2.833 66 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 66 T C 2.307 176.941 174.700 -0.110 0.000 1.054 66 T CA 0.503 62.548 62.100 -0.090 0.000 1.135 66 T CB -0.313 68.509 68.868 -0.075 0.000 0.869 66 T HN -0.039 nan 8.240 nan 0.000 0.466 67 V N 1.812 121.635 119.914 -0.152 0.000 2.231 67 V HA -0.059 4.061 4.120 -0.000 0.000 0.240 67 V C 2.530 178.497 176.094 -0.211 0.000 1.039 67 V CA 1.407 63.602 62.300 -0.176 0.000 0.998 67 V CB -0.792 30.892 31.823 -0.232 0.000 0.639 67 V HN 0.406 nan 8.190 nan 0.000 0.451 68 L N 0.413 121.450 121.223 -0.311 0.000 2.261 68 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 68 L C 2.666 179.405 176.870 -0.219 0.000 1.114 68 L CA 1.173 55.728 54.840 -0.474 0.000 0.777 68 L CB -0.952 40.688 42.059 -0.699 0.000 0.910 68 L HN 0.403 nan 8.230 nan 0.000 0.440 69 A N 0.186 122.926 122.820 -0.134 0.000 1.892 69 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 69 A C 1.743 179.302 177.584 -0.042 0.000 1.188 69 A CA 1.500 53.500 52.037 -0.061 0.000 0.631 69 A CB -0.314 18.651 19.000 -0.058 0.000 0.822 69 A HN 0.488 nan 8.150 nan 0.000 0.447 70 E N -1.140 119.021 120.200 -0.064 0.000 4.191 70 E HA 0.223 4.573 4.350 -0.000 0.000 0.576 70 E C 1.034 177.618 176.600 -0.028 0.000 0.354 70 E CA -0.040 56.336 56.400 -0.040 0.000 3.711 70 E CB -0.137 29.533 29.700 -0.050 0.000 2.371 70 E HN 0.118 nan 8.360 nan 0.000 0.331 71 L N -0.041 121.168 121.223 -0.025 0.000 3.629 71 L HA -0.465 3.875 4.340 -0.000 0.000 0.053 71 L C 2.257 179.179 176.870 0.088 0.000 4.215 71 L CA 2.868 57.719 54.840 0.018 0.000 0.846 71 L CB -2.236 39.792 42.059 -0.052 0.000 3.418 71 L HN 0.755 nan 8.230 nan 0.000 0.742 72 R N 0.575 121.174 120.500 0.165 0.000 2.170 72 R HA -0.082 4.257 4.340 -0.000 0.000 0.242 72 R C 1.998 178.349 176.300 0.084 0.000 1.145 72 R CA 1.970 58.174 56.100 0.175 0.000 0.984 72 R CB -0.494 29.957 30.300 0.252 0.000 0.869 72 R HN 0.537 nan 8.270 nan 0.000 0.455 73 A N 2.924 125.777 122.820 0.055 0.000 1.845 73 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 73 A C 2.323 179.922 177.584 0.026 0.000 1.195 73 A CA 1.670 53.725 52.037 0.029 0.000 0.616 73 A CB -0.589 18.418 19.000 0.012 0.000 0.832 73 A HN 0.613 nan 8.150 nan 0.000 0.443 74 R N -1.331 119.184 120.500 0.024 0.000 2.189 74 R HA 0.207 4.547 4.340 -0.000 0.000 0.218 74 R C 1.154 177.471 176.300 0.028 0.000 1.074 74 R CA 1.242 57.355 56.100 0.021 0.000 0.991 74 R CB -0.464 29.846 30.300 0.017 0.000 0.883 74 R HN 1.076 nan 8.270 nan 0.000 0.457 75 G N 0.884 109.709 108.800 0.041 0.000 2.141 75 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.164 75 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.164 75 G C -0.303 174.630 174.900 0.054 0.000 1.009 75 G CA -0.014 45.112 45.100 0.043 0.000 0.677 75 G HN 0.495 nan 8.290 nan 0.000 0.508 76 E N 1.024 121.269 120.200 0.075 0.000 2.410 76 E HA 0.527 4.877 4.350 -0.000 0.000 0.255 76 E C 1.682 178.354 176.600 0.121 0.000 1.194 76 E CA 0.235 56.688 56.400 0.088 0.000 0.955 76 E CB 0.472 30.226 29.700 0.090 0.000 0.988 76 E HN 0.549 nan 8.360 nan 0.000 0.461 77 K N 1.613 122.081 120.400 0.112 0.000 2.412 77 K HA -0.025 4.295 4.320 -0.000 0.000 0.245 77 K C 0.010 176.719 176.600 0.182 0.000 1.054 77 K CA 0.302 56.648 56.287 0.099 0.000 1.116 77 K CB -0.518 32.030 32.500 0.080 0.000 1.437 77 K HN 0.670 nan 8.250 nan 0.000 0.542 78 Y N 0.000 120.319 120.300 0.031 0.000 0.000 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 78 Y CA 0.000 58.124 58.100 0.040 0.000 0.000 78 Y CB 0.000 38.484 38.460 0.041 0.000 0.000 78 Y HN 0.000 nan 8.280 nan 0.000 0.000