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 2z0r_1_G DATA FIRST_RESID 4 DATA SEQUENCE DLSGTWYVLE GDPGEHLVVE ALGERLSGIW TSRELAEAFL AHHPHLGXRV DATA SEQUENCE SALESRALKE AYLRALGXLQ VEAVXVDYRP GTHRAQVARV KDLLEEVR 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.356 176.300 0.093 0.000 2.045 4 D CA 0.000 54.033 54.000 0.056 0.000 0.868 4 D CB 0.000 40.836 40.800 0.060 0.000 0.688 5 L N 0.034 121.327 121.223 0.118 0.000 2.599 5 L HA 0.081 4.421 4.340 0.000 0.000 0.230 5 L C 1.403 178.543 176.870 0.449 0.000 1.141 5 L CA 0.307 55.317 54.840 0.283 0.000 0.877 5 L CB -0.132 42.058 42.059 0.218 0.000 1.009 5 L HN 0.327 nan 8.230 nan 0.000 0.447 6 S N 0.371 116.203 115.700 0.220 0.000 2.549 6 S HA 0.483 4.953 4.470 0.000 0.000 0.283 6 S C 0.397 175.066 174.600 0.115 0.000 1.320 6 S CA 0.386 58.664 58.200 0.130 0.000 1.058 6 S CB 0.333 63.579 63.200 0.077 0.000 0.882 6 S HN 0.530 nan 8.310 nan 0.000 0.498 7 G N 3.239 112.054 108.800 0.024 0.000 2.663 7 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 7 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 7 G C -0.326 174.545 174.900 -0.049 0.000 1.288 7 G CA -0.564 44.539 45.100 0.005 0.000 0.836 7 G HN 1.016 nan 8.290 nan 0.000 0.584 8 T N 1.227 115.724 114.554 -0.094 0.000 2.867 8 T HA 0.211 4.561 4.350 0.000 0.000 0.290 8 T C 0.011 174.581 174.700 -0.216 0.000 1.025 8 T CA 1.021 62.971 62.100 -0.250 0.000 1.146 8 T CB 0.079 68.774 68.868 -0.289 0.000 1.024 8 T HN 0.496 nan 8.240 nan 0.000 0.519 9 W N 2.805 123.830 121.300 -0.458 0.000 2.469 9 W HA 0.438 5.098 4.660 0.000 0.000 0.320 9 W C -0.710 175.448 176.519 -0.601 0.000 1.086 9 W CA -1.479 55.627 57.345 -0.397 0.000 1.211 9 W CB 0.206 29.500 29.460 -0.277 0.000 1.298 9 W HN 0.568 nan 8.180 nan 0.000 0.525 10 Y N 2.604 123.043 120.300 0.232 0.000 2.356 10 Y HA 0.423 4.973 4.550 0.000 0.000 0.334 10 Y C 0.538 176.584 175.900 0.243 0.000 0.958 10 Y CA -1.032 57.180 58.100 0.186 0.000 1.196 10 Y CB 0.814 39.389 38.460 0.191 0.000 1.137 10 Y HN 0.172 nan 8.280 nan 0.000 0.485 11 V N 1.179 121.218 119.914 0.207 0.000 3.113 11 V HA 0.682 4.802 4.120 0.000 0.000 0.316 11 V C -0.976 175.282 176.094 0.274 0.000 1.125 11 V CA -1.209 61.211 62.300 0.200 0.000 1.026 11 V CB 2.000 33.656 31.823 -0.278 0.000 1.080 11 V HN 0.401 nan 8.190 nan 0.000 0.444 12 L N 1.730 123.174 121.223 0.369 0.000 2.343 12 L HA 0.725 5.065 4.340 0.000 0.000 0.275 12 L C -0.015 177.062 176.870 0.345 0.000 1.056 12 L CA 0.241 55.267 54.840 0.310 0.000 0.804 12 L CB 1.078 43.333 42.059 0.327 0.000 1.203 12 L HN 1.043 nan 8.230 nan 0.000 0.440 13 E N -0.159 120.177 120.200 0.226 0.000 2.366 13 E HA 0.635 4.985 4.350 0.000 0.000 0.278 13 E C -0.633 176.014 176.600 0.078 0.000 0.923 13 E CA -0.237 56.262 56.400 0.165 0.000 0.761 13 E CB 1.965 31.777 29.700 0.187 0.000 1.231 13 E HN 0.649 nan 8.360 nan 0.000 0.443 14 G N 2.342 111.152 108.800 0.017 0.000 2.890 14 G HA2 0.169 4.129 3.960 0.000 0.000 0.199 14 G HA3 0.169 4.129 3.960 0.000 0.000 0.199 14 G C -0.519 174.379 174.900 -0.003 0.000 1.729 14 G CA -0.260 44.849 45.100 0.016 0.000 0.767 14 G HN 0.532 nan 8.290 nan 0.000 0.804 15 D N 2.022 122.411 120.400 -0.018 0.000 2.362 15 D HA 0.337 4.977 4.640 0.000 0.000 0.242 15 D C -2.275 174.001 176.300 -0.041 0.000 1.132 15 D CA -0.780 53.210 54.000 -0.017 0.000 0.907 15 D CB 0.946 41.737 40.800 -0.015 0.000 1.195 15 D HN -0.109 nan 8.370 nan 0.000 0.429 16 P HA 0.071 nan 4.420 nan 0.000 0.260 16 P C 0.579 177.850 177.300 -0.048 0.000 1.172 16 P CA 0.660 63.751 63.100 -0.014 0.000 0.760 16 P CB 0.267 31.973 31.700 0.011 0.000 0.773 17 G N 1.912 110.662 108.800 -0.084 0.000 2.182 17 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 17 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 17 G C -0.139 174.587 174.900 -0.289 0.000 1.042 17 G CA -0.088 44.948 45.100 -0.106 0.000 0.775 17 G HN 0.655 nan 8.290 nan 0.000 0.501 18 E N -0.262 119.629 120.200 -0.516 0.000 2.244 18 E HA 0.528 4.878 4.350 0.000 0.000 0.260 18 E C 0.184 176.477 176.600 -0.512 0.000 0.884 18 E CA -0.987 55.202 56.400 -0.352 0.000 0.777 18 E CB 0.695 30.310 29.700 -0.143 0.000 1.197 18 E HN 0.369 nan 8.360 nan 0.000 0.416 19 H N 4.522 123.658 119.070 0.109 0.000 2.785 19 H HA 0.183 4.739 4.556 0.000 0.000 0.268 19 H C -0.295 175.126 175.328 0.156 0.000 1.153 19 H CA -0.453 55.700 56.048 0.175 0.000 1.111 19 H CB 0.576 30.496 29.762 0.264 0.000 1.633 19 H HN 0.508 nan 8.280 nan 0.000 0.576 20 L N 1.293 122.612 121.223 0.161 0.000 2.443 20 L HA -0.201 4.139 4.340 0.000 0.000 0.645 20 L C -1.580 175.354 176.870 0.107 0.000 1.007 20 L CA 0.067 54.991 54.840 0.140 0.000 1.350 20 L CB -0.901 41.275 42.059 0.194 0.000 2.011 20 L HN -0.048 nan 8.230 nan 0.000 0.954 21 V N 5.401 125.356 119.914 0.067 0.000 2.513 21 V HA 0.830 4.950 4.120 0.000 0.000 0.299 21 V C -0.207 175.899 176.094 0.020 0.000 1.035 21 V CA -0.067 62.251 62.300 0.031 0.000 0.889 21 V CB 1.917 33.752 31.823 0.020 0.000 0.988 21 V HN 0.648 nan 8.190 nan 0.000 0.440 22 V N 4.209 124.119 119.914 -0.007 0.000 2.588 22 V HA 0.524 4.644 4.120 0.000 0.000 0.304 22 V C -0.296 175.785 176.094 -0.022 0.000 1.042 22 V CA -0.322 61.973 62.300 -0.008 0.000 0.877 22 V CB 2.013 33.822 31.823 -0.023 0.000 0.996 22 V HN 1.000 nan 8.190 nan 0.000 0.425 23 E N 5.383 125.577 120.200 -0.009 0.000 1.986 23 E HA 0.585 4.935 4.350 0.000 0.000 0.264 23 E C -0.299 176.295 176.600 -0.010 0.000 1.023 23 E CA -0.236 56.157 56.400 -0.012 0.000 0.834 23 E CB 1.275 30.972 29.700 -0.005 0.000 1.111 23 E HN 0.812 nan 8.360 nan 0.000 0.417 24 A N 3.728 126.536 122.820 -0.021 0.000 2.277 24 A HA 0.460 4.780 4.320 0.000 0.000 0.318 24 A C 0.302 177.877 177.584 -0.015 0.000 1.339 24 A CA -0.442 51.585 52.037 -0.016 0.000 0.875 24 A CB -0.179 18.803 19.000 -0.028 0.000 1.158 24 A HN 0.788 nan 8.150 nan 0.000 0.514 25 L N 1.675 122.895 121.223 -0.006 0.000 4.236 25 L HA -0.242 4.098 4.340 0.000 0.000 0.399 25 L C 1.360 178.225 176.870 -0.008 0.000 1.146 25 L CA 0.478 55.314 54.840 -0.005 0.000 0.947 25 L CB -1.807 40.248 42.059 -0.007 0.000 2.149 25 L HN 1.822 nan 8.230 nan 0.000 0.705 26 G N -1.477 107.318 108.800 -0.008 0.000 2.304 26 G HA2 -0.274 3.687 3.960 0.000 0.000 0.252 26 G HA3 -0.274 3.687 3.960 0.000 0.000 0.252 26 G C 0.246 175.137 174.900 -0.014 0.000 1.014 26 G CA 0.568 45.662 45.100 -0.009 0.000 0.619 26 G HN 0.419 nan 8.290 nan 0.000 0.525 27 E N 1.119 121.307 120.200 -0.020 0.000 2.259 27 E HA 0.354 4.704 4.350 0.000 0.000 0.281 27 E C 0.498 177.079 176.600 -0.033 0.000 1.027 27 E CA -0.486 55.898 56.400 -0.028 0.000 0.838 27 E CB 0.622 30.302 29.700 -0.033 0.000 1.066 27 E HN 0.388 nan 8.360 nan 0.000 0.401 28 R N 3.096 123.576 120.500 -0.034 0.000 2.248 28 R HA 0.320 4.660 4.340 0.000 0.000 0.328 28 R C -0.171 176.097 176.300 -0.053 0.000 1.067 28 R CA -0.019 56.059 56.100 -0.036 0.000 0.924 28 R CB 0.399 30.681 30.300 -0.030 0.000 1.013 28 R HN 0.270 nan 8.270 nan 0.000 0.454 29 L N 1.089 122.275 121.223 -0.062 0.000 2.341 29 L HA 0.525 4.865 4.340 0.000 0.000 0.267 29 L C -0.006 176.808 176.870 -0.092 0.000 1.009 29 L CA -0.504 54.280 54.840 -0.092 0.000 0.819 29 L CB 2.237 44.225 42.059 -0.118 0.000 1.323 29 L HN 0.554 nan 8.230 nan 0.000 0.425 30 S N -0.191 115.438 115.700 -0.119 0.000 2.811 30 S HA 0.914 5.384 4.470 0.000 0.000 0.311 30 S C -0.809 173.662 174.600 -0.214 0.000 1.152 30 S CA -0.198 57.944 58.200 -0.096 0.000 0.864 30 S CB 2.028 65.212 63.200 -0.026 0.000 1.226 30 S HN 0.768 nan 8.310 nan 0.000 0.541 31 G N 0.355 109.008 108.800 -0.245 0.000 2.612 31 G HA2 0.742 4.702 3.960 0.000 0.000 0.298 31 G HA3 0.742 4.702 3.960 0.000 0.000 0.298 31 G C -1.715 172.750 174.900 -0.726 0.000 1.336 31 G CA -0.555 44.157 45.100 -0.647 0.000 0.953 31 G HN 0.689 nan 8.290 nan 0.000 0.482 32 I N -0.006 119.951 120.570 -1.022 0.000 2.865 32 I HA 0.553 4.723 4.170 0.000 0.000 0.302 32 I C -0.960 174.629 176.117 -0.880 0.000 1.140 32 I CA -0.897 59.986 61.300 -0.695 0.000 1.021 32 I CB 2.854 40.498 38.000 -0.593 0.000 1.233 32 I HN 0.347 nan 8.210 nan 0.000 0.427 33 W N 1.904 123.165 121.300 -0.065 0.000 2.950 33 W HA 0.270 4.930 4.660 0.000 0.000 0.340 33 W C 0.636 177.246 176.519 0.152 0.000 1.139 33 W CA -0.593 56.768 57.345 0.027 0.000 1.188 33 W CB 2.155 31.655 29.460 0.066 0.000 1.426 33 W HN 0.565 nan 8.180 nan 0.000 0.531 34 T N -2.120 112.641 114.554 0.345 0.000 3.107 34 T HA 0.087 4.437 4.350 0.000 0.000 0.249 34 T C 0.535 175.516 174.700 0.468 0.000 1.096 34 T CA 0.227 62.539 62.100 0.354 0.000 1.012 34 T CB 0.079 69.063 68.868 0.192 0.000 0.977 34 T HN 0.270 nan 8.240 nan 0.000 0.527 35 S N -0.351 115.546 115.700 0.330 0.000 2.588 35 S HA 0.557 5.027 4.470 0.000 0.000 0.275 35 S C 0.520 174.739 174.600 -0.634 0.000 1.130 35 S CA -1.159 56.963 58.200 -0.131 0.000 0.855 35 S CB 2.621 65.794 63.200 -0.045 0.000 1.116 35 S HN 0.152 nan 8.310 nan 0.000 0.472 36 R N 0.649 120.511 120.500 -1.065 0.000 2.073 36 R HA -0.015 4.325 4.340 0.000 0.000 0.229 36 R C 1.985 178.087 176.300 -0.329 0.000 1.120 36 R CA 1.653 57.297 56.100 -0.761 0.000 0.967 36 R CB -0.468 29.487 30.300 -0.575 0.000 0.862 36 R HN 0.907 nan 8.270 nan 0.000 0.436 37 E N 0.566 120.622 120.200 -0.240 0.000 2.118 37 E HA -0.215 4.136 4.350 0.000 0.000 0.195 37 E C 2.017 178.544 176.600 -0.123 0.000 0.992 37 E CA 1.130 57.445 56.400 -0.141 0.000 0.804 37 E CB -0.109 29.535 29.700 -0.094 0.000 0.741 37 E HN 0.411 nan 8.360 nan 0.000 0.458 38 L N -0.107 121.053 121.223 -0.105 0.000 2.141 38 L HA -0.099 4.241 4.340 0.000 0.000 0.209 38 L C 2.347 179.026 176.870 -0.319 0.000 1.094 38 L CA 1.092 55.892 54.840 -0.067 0.000 0.763 38 L CB -0.226 41.892 42.059 0.099 0.000 0.908 38 L HN 0.268 nan 8.230 nan 0.000 0.437 39 A N -0.840 121.727 122.820 -0.421 0.000 1.897 39 A HA -0.146 4.174 4.320 0.000 0.000 0.215 39 A C 2.111 179.412 177.584 -0.473 0.000 1.181 39 A CA 1.063 52.614 52.037 -0.811 0.000 0.620 39 A CB -0.303 18.503 19.000 -0.325 0.000 0.821 39 A HN 0.359 nan 8.150 nan 0.000 0.443 40 E N 0.073 120.123 120.200 -0.250 0.000 2.106 40 E HA -0.110 4.240 4.350 0.000 0.000 0.192 40 E C 2.341 178.876 176.600 -0.107 0.000 0.984 40 E CA 1.123 57.434 56.400 -0.149 0.000 0.806 40 E CB -0.453 29.178 29.700 -0.115 0.000 0.750 40 E HN 0.551 nan 8.360 nan 0.000 0.458 41 A N 0.836 123.606 122.820 -0.085 0.000 1.902 41 A HA -0.186 4.134 4.320 0.000 0.000 0.217 41 A C 2.047 179.694 177.584 0.105 0.000 1.181 41 A CA 1.232 53.273 52.037 0.007 0.000 0.623 41 A CB -0.786 18.235 19.000 0.036 0.000 0.818 41 A HN 0.292 nan 8.150 nan 0.000 0.443 42 F N 0.007 119.884 119.950 -0.122 0.000 2.146 42 F HA -0.104 4.423 4.527 0.000 0.000 0.298 42 F C 1.813 177.659 175.800 0.077 0.000 1.096 42 F CA 1.615 59.599 58.000 -0.027 0.000 1.275 42 F CB -0.227 38.574 39.000 -0.333 0.000 1.008 42 F HN 0.205 nan 8.300 nan 0.000 0.480 43 L N 0.855 122.048 121.223 -0.051 0.000 2.046 43 L HA -0.009 4.331 4.340 0.000 0.000 0.208 43 L C 2.480 179.294 176.870 -0.094 0.000 1.077 43 L CA 1.993 56.790 54.840 -0.071 0.000 0.747 43 L CB -1.411 40.614 42.059 -0.056 0.000 0.896 43 L HN 0.153 nan 8.230 nan 0.000 0.432 44 A N -1.252 121.501 122.820 -0.111 0.000 1.948 44 A HA -0.294 4.026 4.320 0.000 0.000 0.220 44 A C 2.024 179.437 177.584 -0.284 0.000 1.177 44 A CA 2.110 54.031 52.037 -0.193 0.000 0.636 44 A CB -1.090 17.778 19.000 -0.220 0.000 0.815 44 A HN 0.705 nan 8.150 nan 0.000 0.449 45 H N -1.969 116.999 119.070 -0.170 0.000 2.551 45 H HA 0.098 4.654 4.556 0.000 0.000 0.266 45 H C -0.335 174.659 175.328 -0.558 0.000 0.977 45 H CA 0.771 56.638 56.048 -0.301 0.000 1.163 45 H CB 0.074 29.657 29.762 -0.299 0.000 1.381 45 H HN 0.652 nan 8.280 nan 0.000 0.581 46 H N -0.534 118.380 119.070 -0.260 0.000 2.423 46 H HA 0.265 4.821 4.556 0.000 0.000 0.237 46 H C -2.424 172.784 175.328 -0.201 0.000 1.391 46 H CA -2.061 53.852 56.048 -0.225 0.000 1.453 46 H CB 0.586 30.164 29.762 -0.307 0.000 1.484 46 H HN 0.221 nan 8.280 nan 0.000 0.505 47 P HA 0.201 nan 4.420 nan 0.000 0.284 47 P C -0.074 176.964 177.300 -0.437 0.000 1.292 47 P CA -0.466 62.361 63.100 -0.456 0.000 0.800 47 P CB 0.853 32.074 31.700 -0.799 0.000 1.188 48 H N -2.058 117.015 119.070 0.005 0.000 3.237 48 H HA -0.110 4.446 4.556 0.000 0.000 0.231 48 H C 0.361 175.705 175.328 0.026 0.000 1.148 48 H CA 0.637 56.692 56.048 0.011 0.000 1.155 48 H CB -2.306 27.459 29.762 0.004 0.000 1.210 48 H HN 0.283 nan 8.280 nan 0.000 0.317 49 L N -0.368 120.903 121.223 0.079 0.000 2.766 49 L HA 0.380 4.721 4.340 0.000 0.000 0.242 49 L C 1.581 178.488 176.870 0.061 0.000 1.136 49 L CA 0.392 55.282 54.840 0.084 0.000 0.933 49 L CB 0.706 42.823 42.059 0.097 0.000 1.241 49 L HN 0.474 nan 8.230 nan 0.000 0.522 53 V N 2.022 121.970 119.914 0.057 0.000 2.432 53 V HA 0.404 4.524 4.120 0.000 0.000 0.271 53 V C -0.231 175.935 176.094 0.120 0.000 1.046 53 V CA -0.064 62.288 62.300 0.087 0.000 0.945 53 V CB 1.424 33.274 31.823 0.045 0.000 0.992 53 V HN 0.752 nan 8.190 nan 0.000 0.471 54 S N 3.379 119.167 115.700 0.146 0.000 2.532 54 S HA 0.829 5.299 4.470 0.000 0.000 0.301 54 S C -0.091 174.579 174.600 0.116 0.000 1.083 54 S CA -0.519 57.755 58.200 0.122 0.000 1.025 54 S CB 1.899 65.162 63.200 0.106 0.000 1.056 54 S HN 0.985 nan 8.310 nan 0.000 0.494 55 A N 2.583 125.447 122.820 0.075 0.000 2.317 55 A HA 0.763 5.083 4.320 0.000 0.000 0.327 55 A C -0.864 176.642 177.584 -0.129 0.000 1.178 55 A CA -0.662 51.336 52.037 -0.067 0.000 0.817 55 A CB 0.240 19.253 19.000 0.021 0.000 1.189 55 A HN 0.799 nan 8.150 nan 0.000 0.489 56 L N 2.786 123.872 121.223 -0.230 0.000 2.295 56 L HA 0.380 4.720 4.340 0.000 0.000 0.281 56 L C 0.083 176.783 176.870 -0.283 0.000 1.018 56 L CA -0.413 54.300 54.840 -0.212 0.000 0.841 56 L CB 1.307 43.238 42.059 -0.214 0.000 1.218 56 L HN 0.874 nan 8.230 nan 0.000 0.424 57 E N 0.215 120.288 120.200 -0.210 0.000 2.127 57 E HA 0.001 4.352 4.350 0.000 0.000 0.191 57 E C 0.912 177.383 176.600 -0.215 0.000 0.964 57 E CA 0.244 56.523 56.400 -0.201 0.000 0.832 57 E CB 0.141 29.771 29.700 -0.118 0.000 0.790 57 E HN 0.593 nan 8.360 nan 0.000 0.465 58 S N 0.235 115.825 115.700 -0.182 0.000 2.669 58 S HA 0.304 4.775 4.470 0.000 0.000 0.270 58 S C 0.952 175.416 174.600 -0.225 0.000 1.225 58 S CA -0.764 57.335 58.200 -0.168 0.000 0.991 58 S CB 1.608 64.742 63.200 -0.110 0.000 0.987 58 S HN -0.003 nan 8.310 nan 0.000 0.552 59 R N 0.370 120.756 120.500 -0.189 0.000 2.090 59 R HA 0.004 4.344 4.340 0.000 0.000 0.228 59 R C 2.553 178.764 176.300 -0.148 0.000 1.110 59 R CA 1.096 57.074 56.100 -0.203 0.000 0.973 59 R CB -0.950 29.266 30.300 -0.141 0.000 0.869 59 R HN 0.817 nan 8.270 nan 0.000 0.440 60 A N 1.543 124.301 122.820 -0.102 0.000 1.908 60 A HA -0.151 4.169 4.320 0.000 0.000 0.218 60 A C 2.174 179.728 177.584 -0.051 0.000 1.181 60 A CA 1.240 53.239 52.037 -0.062 0.000 0.627 60 A CB -0.510 18.462 19.000 -0.046 0.000 0.818 60 A HN 0.156 nan 8.150 nan 0.000 0.445 61 L N -0.862 120.316 121.223 -0.075 0.000 2.005 61 L HA -0.182 4.158 4.340 0.000 0.000 0.207 61 L C 2.595 179.449 176.870 -0.026 0.000 1.072 61 L CA 1.766 56.578 54.840 -0.047 0.000 0.744 61 L CB -0.551 41.461 42.059 -0.079 0.000 0.895 61 L HN 0.336 nan 8.230 nan 0.000 0.433 62 K N -0.010 120.304 120.400 -0.144 0.000 2.063 62 K HA -0.255 4.065 4.320 0.000 0.000 0.208 62 K C 2.025 178.671 176.600 0.077 0.000 1.048 62 K CA 1.632 57.843 56.287 -0.128 0.000 0.928 62 K CB -0.198 31.869 32.500 -0.722 0.000 0.713 62 K HN 0.334 nan 8.250 nan 0.000 0.442 63 E N 0.906 121.102 120.200 -0.008 0.000 2.031 63 E HA -0.211 4.139 4.350 0.000 0.000 0.193 63 E C 2.066 178.701 176.600 0.059 0.000 0.994 63 E CA 1.124 57.543 56.400 0.031 0.000 0.800 63 E CB -0.067 29.629 29.700 -0.008 0.000 0.752 63 E HN 0.312 nan 8.360 nan 0.000 0.447 64 A N 0.549 123.404 122.820 0.058 0.000 1.883 64 A HA -0.235 4.085 4.320 0.000 0.000 0.217 64 A C 2.098 179.740 177.584 0.096 0.000 1.186 64 A CA 1.734 53.812 52.037 0.067 0.000 0.624 64 A CB -1.108 17.933 19.000 0.069 0.000 0.822 64 A HN 0.620 nan 8.150 nan 0.000 0.444 65 Y N 0.545 120.847 120.300 0.003 0.000 2.097 65 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 65 Y C 1.945 177.817 175.900 -0.047 0.000 1.152 65 Y CA 2.027 60.094 58.100 -0.055 0.000 1.136 65 Y CB -0.439 37.983 38.460 -0.063 0.000 0.975 65 Y HN 0.206 nan 8.280 nan 0.000 0.498 66 L N -0.032 121.167 121.223 -0.040 0.000 2.131 66 L HA -0.211 4.129 4.340 0.000 0.000 0.210 66 L C 2.656 179.452 176.870 -0.124 0.000 1.092 66 L CA 1.363 56.128 54.840 -0.124 0.000 0.759 66 L CB -0.499 41.619 42.059 0.099 0.000 0.903 66 L HN 0.192 nan 8.230 nan 0.000 0.435 67 R N -0.279 120.188 120.500 -0.054 0.000 2.115 67 R HA -0.079 4.261 4.340 0.000 0.000 0.230 67 R C 2.371 178.642 176.300 -0.048 0.000 1.111 67 R CA 1.121 57.200 56.100 -0.036 0.000 0.976 67 R CB -0.298 29.999 30.300 -0.004 0.000 0.870 67 R HN 0.347 nan 8.270 nan 0.000 0.445 68 A N 1.339 124.121 122.820 -0.063 0.000 1.898 68 A HA -0.087 4.233 4.320 0.000 0.000 0.216 68 A C 2.182 179.728 177.584 -0.064 0.000 1.181 68 A CA 0.887 52.911 52.037 -0.021 0.000 0.620 68 A CB -0.440 18.608 19.000 0.080 0.000 0.819 68 A HN 0.135 nan 8.150 nan 0.000 0.442 69 L N -0.225 120.884 121.223 -0.191 0.000 2.012 69 L HA -0.079 4.261 4.340 0.000 0.000 0.210 69 L C 2.053 178.861 176.870 -0.104 0.000 1.073 69 L CA 0.626 55.357 54.840 -0.182 0.000 0.748 69 L CB -1.394 40.466 42.059 -0.332 0.000 0.891 69 L HN 0.504 nan 8.230 nan 0.000 0.431 73 Q N 0.108 119.892 119.800 -0.026 0.000 2.478 73 Q HA -0.138 4.202 4.340 0.000 0.000 0.286 73 Q C -0.309 175.671 176.000 -0.034 0.000 1.299 73 Q CA 0.546 56.333 55.803 -0.027 0.000 0.826 73 Q CB -2.216 26.511 28.738 -0.019 0.000 1.199 73 Q HN 0.286 nan 8.270 nan 0.000 0.451 74 V N 2.368 122.254 119.914 -0.047 0.000 2.318 74 V HA 0.078 4.198 4.120 0.000 0.000 0.271 74 V C 1.535 177.590 176.094 -0.066 0.000 1.030 74 V CA 0.098 62.363 62.300 -0.059 0.000 0.844 74 V CB 1.468 33.245 31.823 -0.077 0.000 1.015 74 V HN 0.302 nan 8.190 nan 0.000 0.460 75 E N 3.895 124.060 120.200 -0.058 0.000 2.371 75 E HA 0.200 4.550 4.350 0.000 0.000 0.194 75 E C 0.534 177.094 176.600 -0.067 0.000 1.012 75 E CA 0.618 56.984 56.400 -0.055 0.000 0.860 75 E CB 0.727 30.401 29.700 -0.043 0.000 0.811 75 E HN 0.596 nan 8.360 nan 0.000 0.502 76 A N 0.702 123.473 122.820 -0.081 0.000 2.587 76 A HA 0.598 4.918 4.320 0.000 0.000 0.293 76 A C -0.431 177.076 177.584 -0.129 0.000 1.087 76 A CA -0.328 51.651 52.037 -0.098 0.000 0.692 76 A CB 1.727 20.675 19.000 -0.086 0.000 1.291 76 A HN 0.181 nan 8.150 nan 0.000 0.407 80 D N 2.331 122.436 120.400 -0.491 0.000 2.803 80 D HA -0.224 4.416 4.640 0.000 0.000 0.233 80 D C -0.478 175.809 176.300 -0.023 0.000 1.182 80 D CA 0.952 54.839 54.000 -0.190 0.000 0.726 80 D CB -0.277 40.530 40.800 0.012 0.000 0.987 80 D HN 0.661 nan 8.370 nan 0.000 0.412 81 Y N 1.422 121.613 120.300 -0.182 0.000 2.377 81 Y HA 0.279 4.829 4.550 0.000 0.000 0.330 81 Y C 0.599 176.658 175.900 0.266 0.000 1.108 81 Y CA -0.043 58.063 58.100 0.011 0.000 1.308 81 Y CB 0.735 39.117 38.460 -0.131 0.000 1.216 81 Y HN 0.201 nan 8.280 nan 0.000 0.518 82 R N 7.800 128.036 120.500 -0.441 0.000 2.523 82 R HA 0.259 4.599 4.340 0.000 0.000 0.278 82 R C -2.507 173.525 176.300 -0.446 0.000 1.150 82 R CA -1.511 54.420 56.100 -0.282 0.000 0.987 82 R CB 1.685 31.939 30.300 -0.076 0.000 1.232 82 R HN 0.491 nan 8.270 nan 0.000 0.424 83 P HA -0.216 nan 4.420 nan 0.000 0.211 83 P C 0.376 177.560 177.300 -0.193 0.000 1.038 83 P CA 1.785 64.733 63.100 -0.254 0.000 0.988 83 P CB -0.030 31.573 31.700 -0.163 0.000 0.758 84 G N -0.649 108.061 108.800 -0.151 0.000 2.741 84 G HA2 0.381 4.341 3.960 0.000 0.000 0.301 84 G HA3 0.381 4.341 3.960 0.000 0.000 0.301 84 G C -0.271 174.523 174.900 -0.177 0.000 0.834 84 G CA 0.244 45.267 45.100 -0.128 0.000 1.683 84 G HN 0.318 nan 8.290 nan 0.000 0.506 85 T N 0.060 114.491 114.554 -0.205 0.000 2.681 85 T HA 0.310 4.660 4.350 0.000 0.000 0.296 85 T C 0.430 174.969 174.700 -0.269 0.000 1.157 85 T CA -0.661 61.240 62.100 -0.333 0.000 1.025 85 T CB 0.907 69.611 68.868 -0.274 0.000 1.441 85 T HN 0.412 nan 8.240 nan 0.000 0.504 86 H N 1.338 120.394 119.070 -0.024 0.000 2.547 86 H HA 0.350 4.907 4.556 0.000 0.000 0.274 86 H C 0.721 176.042 175.328 -0.012 0.000 1.024 86 H CA 0.322 56.361 56.048 -0.014 0.000 1.155 86 H CB -0.305 29.451 29.762 -0.011 0.000 1.344 86 H HN 0.488 nan 8.280 nan 0.000 0.598 87 R N 0.380 120.896 120.500 0.027 0.000 1.527 87 R HA -0.075 4.265 4.340 0.000 0.000 0.409 87 R C -0.648 175.673 176.300 0.034 0.000 1.220 87 R CA 0.276 56.395 56.100 0.030 0.000 0.785 87 R CB -0.958 29.371 30.300 0.049 0.000 2.676 87 R HN 0.437 nan 8.270 nan 0.000 0.498 88 A N 4.139 126.976 122.820 0.029 0.000 2.609 88 A HA -0.061 4.260 4.320 0.000 0.000 0.232 88 A C 0.391 177.979 177.584 0.006 0.000 1.041 88 A CA 0.809 52.863 52.037 0.028 0.000 0.753 88 A CB 0.272 19.343 19.000 0.118 0.000 0.966 88 A HN 0.647 nan 8.150 nan 0.000 0.510 89 Q N 0.946 120.728 119.800 -0.030 0.000 2.267 89 Q HA 0.490 4.830 4.340 0.000 0.000 0.255 89 Q C -0.683 175.265 176.000 -0.088 0.000 0.923 89 Q CA -0.205 55.570 55.803 -0.046 0.000 0.925 89 Q CB 1.109 29.819 28.738 -0.047 0.000 1.195 89 Q HN 0.586 nan 8.270 nan 0.000 0.417 90 V N 2.317 122.185 119.914 -0.077 0.000 2.617 90 V HA 0.796 4.916 4.120 0.000 0.000 0.298 90 V C -0.464 175.568 176.094 -0.103 0.000 1.048 90 V CA -0.493 61.746 62.300 -0.102 0.000 0.964 90 V CB 1.533 33.309 31.823 -0.078 0.000 1.004 90 V HN 0.853 nan 8.190 nan 0.000 0.466 91 A N 4.186 126.929 122.820 -0.129 0.000 2.422 91 A HA 0.745 5.065 4.320 0.000 0.000 0.302 91 A C -0.425 177.095 177.584 -0.106 0.000 1.041 91 A CA -0.834 51.133 52.037 -0.116 0.000 0.708 91 A CB 1.141 20.049 19.000 -0.153 0.000 1.257 91 A HN 0.823 nan 8.150 nan 0.000 0.414 92 R N 2.157 122.613 120.500 -0.073 0.000 2.442 92 R HA 0.335 4.675 4.340 0.000 0.000 0.291 92 R C 0.677 176.942 176.300 -0.057 0.000 1.069 92 R CA -0.143 55.921 56.100 -0.061 0.000 1.022 92 R CB 0.610 30.885 30.300 -0.041 0.000 0.976 92 R HN 0.505 nan 8.270 nan 0.000 0.443 93 V N 4.913 124.790 119.914 -0.062 0.000 2.295 93 V HA -0.285 3.835 4.120 0.000 0.000 0.246 93 V C 1.915 177.995 176.094 -0.023 0.000 1.049 93 V CA 1.966 64.234 62.300 -0.054 0.000 1.024 93 V CB -0.440 31.338 31.823 -0.076 0.000 0.648 93 V HN 0.822 nan 8.190 nan 0.000 0.447 94 K N -0.143 120.243 120.400 -0.024 0.000 2.160 94 K HA -0.216 4.104 4.320 0.000 0.000 0.206 94 K C 1.872 178.472 176.600 0.001 0.000 1.047 94 K CA 1.788 58.069 56.287 -0.011 0.000 0.930 94 K CB -0.289 32.202 32.500 -0.014 0.000 0.720 94 K HN 0.513 nan 8.250 nan 0.000 0.450 95 D N 0.777 121.175 120.400 -0.002 0.000 2.103 95 D HA -0.083 4.557 4.640 0.000 0.000 0.199 95 D C 1.980 178.299 176.300 0.032 0.000 0.978 95 D CA 0.980 54.985 54.000 0.008 0.000 0.829 95 D CB -0.091 40.706 40.800 -0.004 0.000 0.981 95 D HN 0.128 nan 8.370 nan 0.000 0.464 96 L N 0.545 121.792 121.223 0.040 0.000 2.131 96 L HA -0.147 4.193 4.340 0.000 0.000 0.210 96 L C 2.396 179.351 176.870 0.142 0.000 1.092 96 L CA 0.282 55.189 54.840 0.112 0.000 0.759 96 L CB -0.268 41.852 42.059 0.101 0.000 0.903 96 L HN 0.080 nan 8.230 nan 0.000 0.435 97 L N 0.352 121.626 121.223 0.085 0.000 2.083 97 L HA -0.204 4.136 4.340 0.000 0.000 0.209 97 L C 2.441 179.339 176.870 0.048 0.000 1.083 97 L CA 1.800 56.681 54.840 0.068 0.000 0.752 97 L CB -0.765 41.313 42.059 0.031 0.000 0.899 97 L HN 0.319 nan 8.230 nan 0.000 0.433 98 E N -0.716 119.506 120.200 0.037 0.000 2.107 98 E HA -0.199 4.151 4.350 0.000 0.000 0.191 98 E C 1.832 178.450 176.600 0.029 0.000 0.982 98 E CA 1.007 57.422 56.400 0.025 0.000 0.809 98 E CB 0.044 29.754 29.700 0.017 0.000 0.756 98 E HN 0.633 nan 8.360 nan 0.000 0.459 99 E N 0.115 120.343 120.200 0.046 0.000 2.072 99 E HA -0.143 4.208 4.350 0.000 0.000 0.191 99 E C 2.061 178.682 176.600 0.035 0.000 0.985 99 E CA 1.110 57.539 56.400 0.047 0.000 0.801 99 E CB 0.040 29.785 29.700 0.075 0.000 0.750 99 E HN 0.129 nan 8.360 nan 0.000 0.452 100 V N 0.671 120.612 119.914 0.045 0.000 3.461 100 V HA 0.003 4.123 4.120 0.000 0.000 0.267 100 V C 0.896 176.978 176.094 -0.021 0.000 1.186 100 V CA 0.496 62.790 62.300 -0.010 0.000 1.154 100 V CB -0.263 31.537 31.823 -0.039 0.000 0.802 100 V HN 0.029 nan 8.190 nan 0.000 0.474 101 R N 0.000 120.500 120.500 -0.000 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 101 R CB 0.000 30.302 30.300 0.003 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535