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 2zvs_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALLITKKCIN CDMCEPECPN EAISMGDHIY EINSDKCTEC VGHYETPTCQ DATA SEQUENCE KVCPIPNTIV KDPAHVETEE QLWDKFVLMH H 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 L N 0.556 121.773 121.223 -0.011 0.000 2.439 2 L HA 0.723 5.054 4.340 -0.015 0.000 0.259 2 L C -0.426 176.434 176.870 -0.017 0.000 1.129 2 L CA -0.747 54.082 54.840 -0.018 0.000 0.803 2 L CB 1.275 43.320 42.059 -0.023 0.000 1.161 2 L HN 0.731 nan 8.230 nan 0.000 0.462 3 L N 1.215 122.427 121.223 -0.018 0.000 2.370 3 L HA 0.545 4.876 4.340 -0.015 0.000 0.266 3 L C -0.664 176.203 176.870 -0.005 0.000 1.002 3 L CA -0.208 54.626 54.840 -0.010 0.000 0.818 3 L CB 2.110 44.160 42.059 -0.016 0.000 1.325 3 L HN 0.298 nan 8.230 nan 0.000 0.418 4 I N 2.304 122.880 120.570 0.010 0.000 2.321 4 I HA 0.327 4.488 4.170 -0.015 0.000 0.291 4 I C 0.312 176.443 176.117 0.022 0.000 0.998 4 I CA -0.551 60.760 61.300 0.019 0.000 1.227 4 I CB 1.291 39.319 38.000 0.046 0.000 1.368 4 I HN 0.636 nan 8.210 nan 0.000 0.466 5 T N 1.729 116.292 114.554 0.016 0.000 2.849 5 T HA 0.233 4.574 4.350 -0.015 0.000 0.284 5 T C 0.829 175.543 174.700 0.023 0.000 1.004 5 T CA -0.706 61.403 62.100 0.015 0.000 1.021 5 T CB 1.359 70.231 68.868 0.007 0.000 1.013 5 T HN 0.557 nan 8.240 nan 0.000 0.527 6 K N 0.161 120.574 120.400 0.022 0.000 2.519 6 K HA -0.006 4.305 4.320 -0.015 0.000 0.196 6 K C 1.557 178.170 176.600 0.022 0.000 1.041 6 K CA 0.534 56.836 56.287 0.026 0.000 0.954 6 K CB 0.033 32.545 32.500 0.020 0.000 0.774 6 K HN 0.414 nan 8.250 nan 0.000 0.480 7 K N 0.582 120.993 120.400 0.017 0.000 2.569 7 K HA -0.011 4.300 4.320 -0.015 0.000 0.193 7 K C 0.628 177.242 176.600 0.022 0.000 1.026 7 K CA 0.068 56.364 56.287 0.015 0.000 1.093 7 K CB -0.806 31.699 32.500 0.009 0.000 0.849 7 K HN 0.183 nan 8.250 nan 0.000 0.509 8 C N 1.498 120.820 119.300 0.036 0.000 2.652 8 C HA 0.309 4.760 4.460 -0.015 0.000 0.412 8 C C 1.420 176.443 174.990 0.055 0.000 1.294 8 C CA -0.770 58.278 59.018 0.050 0.000 2.127 8 C CB -0.630 27.160 27.740 0.083 0.000 2.691 8 C HN 0.545 nan 8.230 nan 0.000 0.615 9 I N 1.744 122.346 120.570 0.054 0.000 3.762 9 I HA 0.362 4.523 4.170 -0.015 0.000 0.333 9 I C 0.442 176.599 176.117 0.068 0.000 1.566 9 I CA -0.192 61.136 61.300 0.047 0.000 1.129 9 I CB -0.883 37.133 38.000 0.027 0.000 1.218 9 I HN 0.741 nan 8.210 nan 0.000 0.456 10 N N 1.793 120.563 118.700 0.118 0.000 2.666 10 N HA -0.244 4.487 4.740 -0.015 0.000 0.274 10 N C 1.081 176.679 175.510 0.148 0.000 1.043 10 N CA 1.058 54.221 53.050 0.189 0.000 0.782 10 N CB -0.807 37.750 38.487 0.117 0.000 0.912 10 N HN 0.896 nan 8.380 nan 0.000 0.556 11 C N -2.137 117.225 119.300 0.103 0.000 2.697 11 C HA 0.192 4.643 4.460 -0.015 0.000 0.267 11 C C 1.175 176.187 174.990 0.037 0.000 1.278 11 C CA 0.110 59.159 59.018 0.053 0.000 1.708 11 C CB -0.627 27.117 27.740 0.008 0.000 1.860 11 C HN 0.641 nan 8.230 nan 0.000 0.589 12 D N -1.110 119.319 120.400 0.050 0.000 2.921 12 D HA -0.327 4.304 4.640 -0.015 0.000 0.202 12 D C 1.104 177.307 176.300 -0.162 0.000 1.082 12 D CA 1.476 55.455 54.000 -0.036 0.000 1.014 12 D CB -1.030 39.829 40.800 0.099 0.000 1.120 12 D HN 0.529 nan 8.370 nan 0.000 0.416 13 M N 0.035 119.555 119.600 -0.132 0.000 2.103 13 M HA -0.259 4.212 4.480 -0.015 0.000 0.255 13 M C 2.440 178.641 176.300 -0.163 0.000 1.074 13 M CA 2.485 57.715 55.300 -0.117 0.000 1.090 13 M CB -0.263 32.280 32.600 -0.095 0.000 1.325 13 M HN 0.647 nan 8.290 nan 0.000 0.403 14 C N -1.144 118.002 119.300 -0.257 0.000 2.468 14 C HA 0.001 4.452 4.460 -0.015 0.000 0.277 14 C C 2.398 177.228 174.990 -0.268 0.000 1.400 14 C CA 0.619 59.478 59.018 -0.264 0.000 1.770 14 C CB -1.292 26.277 27.740 -0.285 0.000 1.905 14 C HN 0.665 nan 8.230 nan 0.000 0.519 15 E N 2.849 122.866 120.200 -0.305 0.000 2.028 15 E HA -0.115 4.226 4.350 -0.015 0.000 0.191 15 E C -0.406 176.149 176.600 -0.075 0.000 0.988 15 E CA 1.705 58.008 56.400 -0.161 0.000 0.799 15 E CB -1.189 28.482 29.700 -0.048 0.000 0.755 15 E HN 0.478 nan 8.360 nan 0.000 0.447 16 P HA -0.104 nan 4.420 nan 0.000 0.226 16 P C 0.897 178.172 177.300 -0.042 0.000 1.146 16 P CA 1.168 64.247 63.100 -0.034 0.000 0.773 16 P CB 0.041 31.726 31.700 -0.025 0.000 0.772 17 E N -0.451 119.707 120.200 -0.070 0.000 2.099 17 E HA -0.023 4.318 4.350 -0.015 0.000 0.191 17 E C 0.322 176.873 176.600 -0.081 0.000 0.962 17 E CA -0.025 56.335 56.400 -0.067 0.000 0.826 17 E CB -0.773 28.866 29.700 -0.102 0.000 0.788 17 E HN 0.065 nan 8.360 nan 0.000 0.461 18 C N 3.918 123.153 119.300 -0.109 0.000 2.271 18 C HA 0.015 4.466 4.460 -0.015 0.000 0.397 18 C C -1.150 173.777 174.990 -0.105 0.000 1.533 18 C CA -0.829 58.120 59.018 -0.114 0.000 1.433 18 C CB 0.242 27.928 27.740 -0.090 0.000 2.511 18 C HN 0.400 nan 8.230 nan 0.000 0.610 19 P HA -0.023 nan 4.420 nan 0.000 0.239 19 P C 0.294 177.464 177.300 -0.216 0.000 1.184 19 P CA 1.326 64.254 63.100 -0.288 0.000 0.760 19 P CB -0.053 31.172 31.700 -0.792 0.000 0.884 20 N N 0.108 118.747 118.700 -0.102 0.000 2.240 20 N HA 0.030 4.761 4.740 -0.015 0.000 0.240 20 N C -0.360 175.136 175.510 -0.023 0.000 1.277 20 N CA -0.069 52.960 53.050 -0.034 0.000 0.873 20 N CB 0.351 38.841 38.487 0.005 0.000 1.222 20 N HN 0.178 nan 8.380 nan 0.000 0.507 21 E N 0.068 120.249 120.200 -0.031 0.000 2.202 21 E HA -0.267 4.074 4.350 -0.015 0.000 0.214 21 E C 0.581 177.178 176.600 -0.004 0.000 1.303 21 E CA 0.472 56.862 56.400 -0.017 0.000 0.714 21 E CB -1.385 28.308 29.700 -0.010 0.000 1.130 21 E HN 0.409 nan 8.360 nan 0.000 0.356 22 A N 0.197 123.014 122.820 -0.006 0.000 2.147 22 A HA 0.186 4.497 4.320 -0.015 0.000 0.211 22 A C 1.032 178.627 177.584 0.018 0.000 1.160 22 A CA 0.056 52.094 52.037 0.002 0.000 0.781 22 A CB 0.367 19.363 19.000 -0.005 0.000 0.842 22 A HN 0.332 nan 8.150 nan 0.000 0.475 23 I N 1.539 122.122 120.570 0.022 0.000 2.396 23 I HA 0.344 4.505 4.170 -0.015 0.000 0.292 23 I C 0.258 176.460 176.117 0.142 0.000 0.999 23 I CA -0.173 61.172 61.300 0.074 0.000 1.310 23 I CB 1.554 39.561 38.000 0.011 0.000 1.404 23 I HN 0.325 nan 8.210 nan 0.000 0.496 24 S N 5.947 121.767 115.700 0.201 0.000 2.607 24 S HA 0.629 5.090 4.470 -0.015 0.000 0.273 24 S C -0.772 173.835 174.600 0.012 0.000 1.148 24 S CA -0.984 57.314 58.200 0.162 0.000 0.833 24 S CB 2.048 65.273 63.200 0.042 0.000 1.130 24 S HN 0.432 nan 8.310 nan 0.000 0.470 25 M N 1.571 120.998 119.600 -0.289 0.000 2.250 25 M HA 0.761 5.232 4.480 -0.015 0.000 0.344 25 M C 0.403 176.536 176.300 -0.280 0.000 1.150 25 M CA 0.172 55.123 55.300 -0.582 0.000 1.147 25 M CB 0.575 32.817 32.600 -0.597 0.000 1.498 25 M HN 1.175 nan 8.290 nan 0.000 0.461 26 G N 2.140 110.791 108.800 -0.249 0.000 2.827 26 G HA2 0.243 4.194 3.960 -0.015 0.000 0.202 26 G HA3 0.243 4.194 3.960 -0.015 0.000 0.202 26 G C -0.117 174.684 174.900 -0.164 0.000 1.185 26 G CA 0.328 45.331 45.100 -0.163 0.000 0.920 26 G HN 0.619 nan 8.290 nan 0.000 0.550 27 D N -0.358 119.925 120.400 -0.196 0.000 2.421 27 D HA -0.231 4.400 4.640 -0.015 0.000 0.195 27 D C 1.565 177.673 176.300 -0.320 0.000 1.022 27 D CA 2.883 56.682 54.000 -0.335 0.000 0.871 27 D CB -0.425 40.125 40.800 -0.416 0.000 1.026 27 D HN 0.574 nan 8.370 nan 0.000 0.462 28 H N -2.153 116.887 119.070 -0.050 0.000 2.800 28 H HA 0.482 5.036 4.556 -0.002 0.000 0.257 28 H C 0.205 175.505 175.328 -0.047 0.000 0.967 28 H CA -0.367 55.656 56.048 -0.042 0.000 1.192 28 H CB 1.568 31.315 29.762 -0.024 0.000 1.441 28 H HN 0.065 nan 8.280 nan 0.000 0.461 29 I N 0.154 120.756 120.570 0.054 0.000 3.074 29 I HA 0.133 4.294 4.170 -0.015 0.000 0.310 29 I C -0.780 175.326 176.117 -0.019 0.000 1.153 29 I CA -1.222 60.100 61.300 0.037 0.000 0.993 29 I CB 2.342 40.388 38.000 0.078 0.000 1.237 29 I HN 0.029 nan 8.210 nan 0.000 0.443 30 Y N 2.395 122.698 120.300 0.005 0.000 2.903 30 Y HA -0.068 4.473 4.550 -0.014 0.000 0.338 30 Y C 0.363 176.257 175.900 -0.010 0.000 1.265 30 Y CA 1.000 59.096 58.100 -0.007 0.000 1.532 30 Y CB 0.185 38.639 38.460 -0.010 0.000 1.293 30 Y HN 0.401 nan 8.280 nan 0.000 0.609 31 E N 3.120 123.413 120.200 0.155 0.000 2.256 31 E HA 0.470 4.811 4.350 -0.015 0.000 0.268 31 E C -1.293 175.361 176.600 0.089 0.000 0.877 31 E CA -0.643 55.805 56.400 0.079 0.000 0.757 31 E CB 1.391 31.102 29.700 0.019 0.000 1.183 31 E HN 0.445 nan 8.360 nan 0.000 0.418 32 I N 2.810 123.411 120.570 0.051 0.000 2.359 32 I HA 0.219 4.380 4.170 -0.015 0.000 0.294 32 I C 0.095 176.222 176.117 0.016 0.000 0.987 32 I CA -0.648 60.669 61.300 0.029 0.000 1.225 32 I CB 1.087 39.094 38.000 0.011 0.000 1.366 32 I HN 0.302 nan 8.210 nan 0.000 0.466 33 N N 4.230 122.938 118.700 0.013 0.000 2.415 33 N HA 0.002 4.733 4.740 -0.015 0.000 0.246 33 N C 1.200 176.712 175.510 0.005 0.000 1.078 33 N CA 0.099 53.153 53.050 0.007 0.000 0.942 33 N CB 1.400 39.891 38.487 0.006 0.000 1.140 33 N HN 0.718 nan 8.380 nan 0.000 0.501 34 S N 3.003 118.706 115.700 0.005 0.000 2.393 34 S HA -0.229 4.232 4.470 -0.015 0.000 0.234 34 S C 1.022 175.628 174.600 0.010 0.000 1.064 34 S CA 1.643 59.847 58.200 0.007 0.000 1.088 34 S CB 0.031 63.236 63.200 0.008 0.000 0.939 34 S HN 0.514 nan 8.310 nan 0.000 0.448 35 D N 0.600 121.005 120.400 0.008 0.000 2.178 35 D HA 0.003 4.634 4.640 -0.015 0.000 0.202 35 D C 1.680 177.976 176.300 -0.007 0.000 0.974 35 D CA 1.037 55.041 54.000 0.005 0.000 0.841 35 D CB -0.202 40.601 40.800 0.005 0.000 0.953 35 D HN 0.555 nan 8.370 nan 0.000 0.478 36 K N -0.575 119.822 120.400 -0.005 0.000 2.372 36 K HA 0.141 4.452 4.320 -0.015 0.000 0.200 36 K C -0.028 176.570 176.600 -0.004 0.000 1.022 36 K CA -0.219 56.062 56.287 -0.009 0.000 1.125 36 K CB 0.829 33.325 32.500 -0.005 0.000 0.855 36 K HN -0.013 nan 8.250 nan 0.000 0.524 37 C N 1.914 121.214 119.300 -0.001 0.000 2.273 37 C HA 0.254 4.705 4.460 -0.015 0.000 0.328 37 C C 1.543 176.538 174.990 0.008 0.000 1.275 37 C CA -0.434 58.585 59.018 0.002 0.000 1.704 37 C CB -0.137 27.602 27.740 -0.001 0.000 2.326 37 C HN 0.592 nan 8.230 nan 0.000 0.517 38 T N 0.535 115.098 114.554 0.015 0.000 3.145 38 T HA 0.248 4.589 4.350 -0.015 0.000 0.255 38 T C 0.462 175.174 174.700 0.020 0.000 1.039 38 T CA 0.105 62.215 62.100 0.016 0.000 0.928 38 T CB -0.471 68.406 68.868 0.015 0.000 1.029 38 T HN 0.903 nan 8.240 nan 0.000 0.554 39 E N -0.561 119.648 120.200 0.015 0.000 2.539 39 E HA -0.269 4.072 4.350 -0.015 0.000 0.253 39 E C 0.435 177.046 176.600 0.019 0.000 1.145 39 E CA 0.192 56.596 56.400 0.008 0.000 0.738 39 E CB -2.598 27.108 29.700 0.011 0.000 1.308 39 E HN 0.684 nan 8.360 nan 0.000 0.409 40 C N -2.336 116.991 119.300 0.046 0.000 4.593 40 C HA -0.199 4.252 4.460 -0.015 0.000 0.263 40 C C 1.101 176.166 174.990 0.126 0.000 1.378 40 C CA 0.405 59.493 59.018 0.116 0.000 1.666 40 C CB -2.118 25.665 27.740 0.072 0.000 1.603 40 C HN 0.543 nan 8.230 nan 0.000 0.704 41 V N 0.690 120.627 119.914 0.039 0.000 2.434 41 V HA 0.411 4.523 4.120 -0.015 0.000 0.281 41 V C 1.493 177.508 176.094 -0.132 0.000 1.005 41 V CA 2.266 64.548 62.300 -0.029 0.000 1.089 41 V CB 0.437 32.233 31.823 -0.046 0.000 0.978 41 V HN 1.160 nan 8.190 nan 0.000 0.474 42 G N 3.759 112.454 108.800 -0.176 0.000 2.260 42 G HA2 -0.169 3.782 3.960 -0.015 0.000 0.179 42 G HA3 -0.169 3.782 3.960 -0.015 0.000 0.179 42 G C 0.306 174.984 174.900 -0.370 0.000 1.002 42 G CA 0.308 45.205 45.100 -0.338 0.000 0.677 42 G HN 0.779 nan 8.290 nan 0.000 0.486 43 H N -2.011 117.054 119.070 -0.009 0.000 2.521 43 H HA 0.493 5.040 4.556 -0.015 0.000 0.267 43 H C 0.061 175.387 175.328 -0.004 0.000 0.963 43 H CA 0.329 56.382 56.048 0.008 0.000 1.175 43 H CB 0.859 30.699 29.762 0.130 0.000 1.450 43 H HN 0.337 nan 8.280 nan 0.000 0.472 44 Y N 0.722 121.073 120.300 0.084 0.000 2.524 44 Y HA 0.121 4.662 4.550 -0.014 0.000 0.347 44 Y C 0.438 176.344 175.900 0.011 0.000 1.005 44 Y CA -0.981 57.141 58.100 0.037 0.000 1.025 44 Y CB 1.761 40.241 38.460 0.033 0.000 1.275 44 Y HN 0.081 nan 8.280 nan 0.000 0.460 45 E N -0.589 119.705 120.200 0.156 0.000 2.274 45 E HA 0.015 4.356 4.350 -0.015 0.000 0.194 45 E C 0.195 176.843 176.600 0.080 0.000 0.996 45 E CA 0.721 57.172 56.400 0.085 0.000 0.840 45 E CB -0.136 29.596 29.700 0.053 0.000 0.772 45 E HN 0.341 nan 8.360 nan 0.000 0.491 46 T N 0.975 115.592 114.554 0.105 0.000 2.912 46 T HA 0.433 4.774 4.350 -0.015 0.000 0.299 46 T C -2.920 171.767 174.700 -0.021 0.000 1.052 46 T CA -2.530 59.593 62.100 0.038 0.000 0.996 46 T CB 1.467 70.348 68.868 0.022 0.000 1.070 46 T HN -0.270 nan 8.240 nan 0.000 0.465 47 P HA 0.059 nan 4.420 nan 0.000 0.255 47 P C 0.794 177.957 177.300 -0.228 0.000 1.173 47 P CA 0.311 63.341 63.100 -0.116 0.000 0.780 47 P CB 0.264 31.920 31.700 -0.073 0.000 0.758 48 T N 1.096 115.388 114.554 -0.436 0.000 2.788 48 T HA -0.201 4.140 4.350 -0.015 0.000 0.268 48 T C 1.608 176.120 174.700 -0.312 0.000 1.044 48 T CA 1.716 63.459 62.100 -0.594 0.000 1.139 48 T CB -1.065 67.216 68.868 -0.978 0.000 0.867 48 T HN 0.548 nan 8.240 nan 0.000 0.454 49 C N 1.644 120.806 119.300 -0.230 0.000 2.422 49 C HA -0.027 4.424 4.460 -0.015 0.000 0.279 49 C C 2.637 177.548 174.990 -0.131 0.000 1.305 49 C CA 0.123 59.039 59.018 -0.170 0.000 1.757 49 C CB -1.617 26.038 27.740 -0.142 0.000 1.962 49 C HN 0.429 nan 8.230 nan 0.000 0.499 50 Q N 0.959 120.691 119.800 -0.113 0.000 2.224 50 Q HA -0.104 4.227 4.340 -0.015 0.000 0.203 50 Q C 2.392 178.346 176.000 -0.077 0.000 0.970 50 Q CA 1.262 57.017 55.803 -0.080 0.000 0.865 50 Q CB -0.140 28.562 28.738 -0.060 0.000 0.922 50 Q HN 0.692 nan 8.270 nan 0.000 0.445 51 K N -0.036 120.303 120.400 -0.101 0.000 2.057 51 K HA -0.119 4.192 4.320 -0.015 0.000 0.206 51 K C 2.066 178.623 176.600 -0.072 0.000 1.050 51 K CA 1.547 57.786 56.287 -0.081 0.000 0.935 51 K CB 0.091 32.527 32.500 -0.107 0.000 0.715 51 K HN 0.215 nan 8.250 nan 0.000 0.439 52 V N -0.885 118.972 119.914 -0.096 0.000 2.488 52 V HA -0.040 4.071 4.120 -0.015 0.000 0.246 52 V C 1.457 177.510 176.094 -0.069 0.000 1.046 52 V CA 0.032 62.285 62.300 -0.079 0.000 1.053 52 V CB -0.997 30.767 31.823 -0.097 0.000 0.679 52 V HN 0.215 nan 8.190 nan 0.000 0.458 53 C N 4.896 124.151 119.300 -0.075 0.000 2.271 53 C HA 0.122 4.573 4.460 -0.015 0.000 0.397 53 C C 0.280 175.245 174.990 -0.043 0.000 1.533 53 C CA 0.029 59.008 59.018 -0.064 0.000 1.433 53 C CB -0.019 27.686 27.740 -0.059 0.000 2.511 53 C HN 0.602 nan 8.230 nan 0.000 0.610 54 P HA 0.039 nan 4.420 nan 0.000 0.245 54 P C 0.809 178.098 177.300 -0.017 0.000 1.206 54 P CA 1.163 64.249 63.100 -0.023 0.000 0.781 54 P CB 0.066 31.755 31.700 -0.019 0.000 0.994 55 I N -2.106 118.453 120.570 -0.018 0.000 4.403 55 I HA 0.210 4.371 4.170 -0.015 0.000 0.331 55 I C -1.514 174.596 176.117 -0.011 0.000 1.327 55 I CA -0.919 60.374 61.300 -0.011 0.000 1.175 55 I CB -1.945 36.051 38.000 -0.006 0.000 1.165 55 I HN -0.154 nan 8.210 nan 0.000 0.413 56 P HA -0.184 nan 4.420 nan 0.000 0.041 56 P C 0.146 177.438 177.300 -0.013 0.000 0.582 56 P CA 0.958 64.049 63.100 -0.016 0.000 1.046 56 P CB -0.364 31.329 31.700 -0.012 0.000 1.851 57 N N -1.281 117.410 118.700 -0.015 0.000 2.227 57 N HA 0.019 4.750 4.740 -0.015 0.000 0.196 57 N C -0.001 175.503 175.510 -0.009 0.000 1.142 57 N CA 0.493 53.539 53.050 -0.008 0.000 0.887 57 N CB 0.508 38.994 38.487 -0.001 0.000 1.022 57 N HN 0.216 nan 8.380 nan 0.000 0.500 58 T N 1.345 115.887 114.554 -0.019 0.000 2.749 58 T HA 0.546 4.887 4.350 -0.015 0.000 0.287 58 T C -0.283 174.405 174.700 -0.021 0.000 0.970 58 T CA -0.226 61.861 62.100 -0.022 0.000 0.980 58 T CB 1.345 70.191 68.868 -0.037 0.000 0.924 58 T HN -0.091 nan 8.240 nan 0.000 0.456 59 I N 2.523 123.083 120.570 -0.017 0.000 2.828 59 I HA 0.436 4.597 4.170 -0.015 0.000 0.302 59 I C -0.252 175.855 176.117 -0.017 0.000 1.101 59 I CA -0.891 60.401 61.300 -0.014 0.000 1.031 59 I CB 2.112 40.105 38.000 -0.012 0.000 1.231 59 I HN 0.323 nan 8.210 nan 0.000 0.427 60 V N 5.834 125.741 119.914 -0.013 0.000 2.740 60 V HA 0.178 4.289 4.120 -0.015 0.000 0.303 60 V C 0.072 176.135 176.094 -0.052 0.000 1.054 60 V CA 0.089 62.377 62.300 -0.019 0.000 1.106 60 V CB 0.846 32.672 31.823 0.005 0.000 0.957 60 V HN 0.514 nan 8.190 nan 0.000 0.486 61 K N 3.283 123.636 120.400 -0.078 0.000 2.376 61 K HA 0.290 4.601 4.320 -0.015 0.000 0.257 61 K C 0.276 176.715 176.600 -0.268 0.000 0.939 61 K CA -0.686 55.523 56.287 -0.130 0.000 0.809 61 K CB 1.674 34.129 32.500 -0.077 0.000 1.121 61 K HN 0.653 nan 8.250 nan 0.000 0.425 62 D N 2.557 122.753 120.400 -0.341 0.000 2.172 62 D HA -0.159 4.472 4.640 -0.015 0.000 0.196 62 D C -0.985 175.079 176.300 -0.394 0.000 0.999 62 D CA 1.372 55.063 54.000 -0.515 0.000 0.856 62 D CB -0.487 40.206 40.800 -0.179 0.000 0.934 62 D HN 0.482 nan 8.370 nan 0.000 0.453 63 P HA 0.299 nan 4.420 nan 0.000 0.258 63 P C -0.541 176.721 177.300 -0.064 0.000 1.416 63 P CA 0.318 63.368 63.100 -0.083 0.000 0.927 63 P CB 0.505 32.180 31.700 -0.041 0.000 1.444 64 A N 0.070 122.814 122.820 -0.127 0.000 3.448 64 A HA 0.241 4.552 4.320 -0.015 0.000 0.232 64 A C -0.513 177.053 177.584 -0.030 0.000 1.018 64 A CA -0.424 51.588 52.037 -0.042 0.000 0.996 64 A CB -0.562 18.419 19.000 -0.031 0.000 1.283 64 A HN 0.064 nan 8.150 nan 0.000 0.586 65 H N 0.731 119.818 119.070 0.028 0.000 2.878 65 H HA 0.421 4.969 4.556 -0.014 0.000 0.290 65 H C -0.425 174.925 175.328 0.037 0.000 1.065 65 H CA 0.733 56.798 56.048 0.028 0.000 1.477 65 H CB 0.938 30.714 29.762 0.024 0.000 1.484 65 H HN 0.254 nan 8.280 nan 0.000 0.504 66 V N 3.990 124.008 119.914 0.173 0.000 2.789 66 V HA 0.181 4.292 4.120 -0.015 0.000 0.311 66 V C 0.457 176.612 176.094 0.103 0.000 1.073 66 V CA -1.068 61.306 62.300 0.123 0.000 0.921 66 V CB 2.682 34.569 31.823 0.105 0.000 1.009 66 V HN 0.665 nan 8.190 nan 0.000 0.426 67 E N 1.032 121.285 120.200 0.087 0.000 2.349 67 E HA 0.231 4.572 4.350 -0.015 0.000 0.262 67 E C 0.575 177.219 176.600 0.074 0.000 1.088 67 E CA -0.150 56.291 56.400 0.067 0.000 0.899 67 E CB 1.478 31.209 29.700 0.052 0.000 1.044 67 E HN 0.791 nan 8.360 nan 0.000 0.420 68 T N 1.689 116.278 114.554 0.059 0.000 2.977 68 T HA -0.126 4.215 4.350 -0.015 0.000 0.271 68 T C 0.878 175.627 174.700 0.083 0.000 1.105 68 T CA 1.147 63.283 62.100 0.060 0.000 1.116 68 T CB -0.086 68.808 68.868 0.044 0.000 0.878 68 T HN 0.441 nan 8.240 nan 0.000 0.509 69 E N 0.831 121.087 120.200 0.093 0.000 2.474 69 E HA 0.038 4.379 4.350 -0.015 0.000 0.194 69 E C 1.845 178.566 176.600 0.202 0.000 1.041 69 E CA 0.150 56.634 56.400 0.140 0.000 0.874 69 E CB 0.075 29.844 29.700 0.115 0.000 0.914 69 E HN 0.624 nan 8.360 nan 0.000 0.498 70 E N 1.039 121.346 120.200 0.177 0.000 2.230 70 E HA -0.102 4.239 4.350 -0.015 0.000 0.192 70 E C 1.708 178.467 176.600 0.264 0.000 0.987 70 E CA 0.404 56.965 56.400 0.268 0.000 0.841 70 E CB -0.006 29.818 29.700 0.207 0.000 0.783 70 E HN 0.293 nan 8.360 nan 0.000 0.481 71 Q N 0.483 120.377 119.800 0.157 0.000 2.084 71 Q HA -0.147 4.184 4.340 -0.015 0.000 0.202 71 Q C 2.136 178.167 176.000 0.052 0.000 0.978 71 Q CA 0.850 56.704 55.803 0.085 0.000 0.844 71 Q CB -0.051 28.721 28.738 0.055 0.000 0.898 71 Q HN 0.182 nan 8.270 nan 0.000 0.426 72 L N -0.209 121.071 121.223 0.096 0.000 2.027 72 L HA -0.123 4.208 4.340 -0.015 0.000 0.206 72 L C 1.903 178.872 176.870 0.166 0.000 1.074 72 L CA 1.754 56.595 54.840 0.002 0.000 0.745 72 L CB -1.067 41.048 42.059 0.094 0.000 0.898 72 L HN 0.401 nan 8.230 nan 0.000 0.433 73 W N 1.004 122.441 121.300 0.228 0.000 2.392 73 W HA -0.177 4.474 4.660 -0.015 0.000 0.279 73 W C 1.945 178.599 176.519 0.226 0.000 1.225 73 W CA 1.411 58.974 57.345 0.363 0.000 1.233 73 W CB -0.195 29.383 29.460 0.196 0.000 1.122 73 W HN 0.250 nan 8.180 nan 0.000 0.561 74 D N 0.720 121.069 120.400 -0.086 0.000 2.117 74 D HA -0.238 4.393 4.640 -0.015 0.000 0.197 74 D C 1.897 178.075 176.300 -0.204 0.000 0.987 74 D CA 2.120 55.947 54.000 -0.288 0.000 0.829 74 D CB -0.605 40.129 40.800 -0.110 0.000 0.961 74 D HN 0.215 nan 8.370 nan 0.000 0.460 75 K N 0.799 121.109 120.400 -0.149 0.000 2.026 75 K HA -0.142 4.169 4.320 -0.015 0.000 0.208 75 K C 1.963 178.471 176.600 -0.153 0.000 1.048 75 K CA 1.205 57.380 56.287 -0.186 0.000 0.929 75 K CB -0.857 31.460 32.500 -0.305 0.000 0.713 75 K HN 0.073 nan 8.250 nan 0.000 0.439 76 F N 0.452 120.333 119.950 -0.115 0.000 2.171 76 F HA -0.104 4.414 4.527 -0.015 0.000 0.300 76 F C 2.257 177.988 175.800 -0.115 0.000 1.090 76 F CA 1.026 58.964 58.000 -0.104 0.000 1.293 76 F CB -0.738 38.218 39.000 -0.074 0.000 1.013 76 F HN -0.144 nan 8.300 nan 0.000 0.486 77 V N -0.193 119.701 119.914 -0.033 0.000 2.515 77 V HA -0.243 3.868 4.120 -0.015 0.000 0.250 77 V C 2.223 178.322 176.094 0.009 0.000 1.058 77 V CA 1.431 63.689 62.300 -0.069 0.000 1.064 77 V CB -0.523 30.987 31.823 -0.521 0.000 0.675 77 V HN 0.267 nan 8.190 nan 0.000 0.461 78 L N -1.401 119.808 121.223 -0.024 0.000 2.068 78 L HA -0.022 4.309 4.340 -0.015 0.000 0.204 78 L C 2.214 179.121 176.870 0.062 0.000 1.076 78 L CA 1.561 56.404 54.840 0.005 0.000 0.753 78 L CB -0.226 41.824 42.059 -0.015 0.000 0.910 78 L HN 0.232 nan 8.230 nan 0.000 0.439 79 M N -3.248 116.404 119.600 0.088 0.000 2.470 79 M HA 0.132 4.603 4.480 -0.015 0.000 0.262 79 M C 0.926 177.332 176.300 0.177 0.000 1.211 79 M CA 0.565 55.931 55.300 0.109 0.000 1.125 79 M CB 0.157 32.793 32.600 0.060 0.000 1.480 79 M HN 0.382 nan 8.290 nan 0.000 0.541 80 H N -0.644 118.493 119.070 0.112 0.000 4.031 80 H HA -0.133 4.414 4.556 -0.015 0.000 0.134 80 H C -0.724 174.771 175.328 0.280 0.000 0.673 80 H CA 1.394 57.551 56.048 0.182 0.000 1.205 80 H CB -0.309 29.523 29.762 0.118 0.000 0.642 80 H HN 0.533 nan 8.280 nan 0.000 0.621 81 H N 0.000 119.192 119.070 0.203 0.000 0.000 81 H HA 0.000 4.547 4.556 -0.015 0.000 0.000 81 H CA 0.000 56.134 56.048 0.143 0.000 0.000 81 H CB 0.000 29.893 29.762 0.218 0.000 0.000 81 H HN 0.000 nan 8.280 nan 0.000 0.000