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 1y7o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPVVIEQTX XXERSYDIYS RLLKDRIIXL TGPVEDNXAN SVIAQLLFLD DATA SEQUENCE AQDSTKDIYL YVNTPGGSVS AGLAIVDTXN FIKADVQTIV XGXAASXGTV DATA SEQUENCE IASSGAKGKR FXLPNAEYXI HQPXXXXXXX XXXXXXXIAP EHLLKTRNTL DATA SEQUENCE EKILAENSGQ SXEKVHADAE RDNWXSAQET LEYGFIDEIX ANNS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 I N 4.374 124.946 120.570 0.004 0.000 7.699 2 I HA -0.096 4.075 4.170 0.003 0.000 0.126 2 I C -2.373 173.715 176.117 -0.048 0.000 1.644 2 I CA 0.258 61.543 61.300 -0.024 0.000 2.307 2 I CB -0.160 37.860 38.000 0.034 0.000 3.328 2 I HN 0.373 nan 8.210 nan 0.000 0.244 3 P HA 0.496 nan 4.420 nan 0.000 0.279 3 P C -0.709 176.553 177.300 -0.065 0.000 1.282 3 P CA -0.516 62.546 63.100 -0.064 0.000 0.788 3 P CB 1.513 33.172 31.700 -0.067 0.000 1.139 4 V N -0.593 119.299 119.914 -0.036 0.000 2.960 4 V HA 0.543 4.664 4.120 0.003 0.000 0.315 4 V C -0.268 175.826 176.094 0.001 0.000 1.087 4 V CA -0.704 61.590 62.300 -0.010 0.000 0.982 4 V CB 2.458 34.277 31.823 -0.006 0.000 1.039 4 V HN 0.340 nan 8.190 nan 0.000 0.437 5 V N 3.834 123.770 119.914 0.038 0.000 3.012 5 V HA 0.538 4.660 4.120 0.003 0.000 0.307 5 V C -1.133 175.024 176.094 0.105 0.000 1.166 5 V CA -0.594 61.735 62.300 0.049 0.000 0.974 5 V CB 2.352 34.194 31.823 0.031 0.000 1.040 5 V HN 0.608 nan 8.190 nan 0.000 0.428 6 I N 2.473 123.094 120.570 0.084 0.000 2.525 6 I HA 0.662 4.834 4.170 0.003 0.000 0.301 6 I C -0.100 176.092 176.117 0.125 0.000 0.992 6 I CA -0.409 60.959 61.300 0.113 0.000 1.162 6 I CB 1.762 39.797 38.000 0.058 0.000 1.332 6 I HN 0.846 nan 8.210 nan 0.000 0.458 7 E N 3.449 123.760 120.200 0.185 0.000 2.392 7 E HA 0.452 4.803 4.350 0.003 0.000 0.269 7 E C -1.508 175.163 176.600 0.118 0.000 0.924 7 E CA -0.644 55.833 56.400 0.129 0.000 0.784 7 E CB 2.093 31.852 29.700 0.098 0.000 1.292 7 E HN 0.563 nan 8.360 nan 0.000 0.447 8 Q N 1.059 120.905 119.800 0.076 0.000 2.256 8 Q HA 0.597 4.938 4.340 0.003 0.000 0.257 8 Q C -0.822 175.215 176.000 0.063 0.000 0.936 8 Q CA -0.683 55.155 55.803 0.059 0.000 0.903 8 Q CB 1.993 30.753 28.738 0.036 0.000 1.263 8 Q HN 0.652 nan 8.270 nan 0.000 0.440 14 R N 0.648 121.153 120.500 0.008 0.000 2.584 14 R HA 0.369 4.711 4.340 0.003 0.000 0.276 14 R C -1.319 174.910 176.300 -0.118 0.000 1.046 14 R CA -0.381 55.667 56.100 -0.087 0.000 0.906 14 R CB 2.041 32.257 30.300 -0.140 0.000 1.215 14 R HN 0.131 nan 8.270 nan 0.000 0.449 15 S N 2.693 118.281 115.700 -0.187 0.000 2.528 15 S HA 0.394 4.866 4.470 0.003 0.000 0.277 15 S C -1.372 173.047 174.600 -0.302 0.000 1.297 15 S CA -0.003 58.113 58.200 -0.139 0.000 1.052 15 S CB 0.255 63.396 63.200 -0.098 0.000 0.917 15 S HN 0.417 nan 8.310 nan 0.000 0.492 16 Y N 2.552 122.846 120.300 -0.011 0.000 2.406 16 Y HA 0.263 4.815 4.550 0.003 0.000 0.340 16 Y C 0.141 176.029 175.900 -0.020 0.000 0.975 16 Y CA -1.300 56.794 58.100 -0.010 0.000 1.056 16 Y CB 1.200 39.657 38.460 -0.004 0.000 1.210 16 Y HN 0.698 nan 8.280 nan 0.000 0.448 17 D N 1.585 122.063 120.400 0.130 0.000 2.368 17 D HA -0.046 4.596 4.640 0.003 0.000 0.240 17 D C 1.074 177.388 176.300 0.023 0.000 1.169 17 D CA -0.242 53.792 54.000 0.057 0.000 0.906 17 D CB 1.051 41.892 40.800 0.067 0.000 1.187 17 D HN 0.546 nan 8.370 nan 0.000 0.435 18 I N 0.996 121.492 120.570 -0.124 0.000 2.264 18 I HA -0.276 3.895 4.170 0.003 0.000 0.248 18 I C 1.539 177.552 176.117 -0.174 0.000 1.111 18 I CA 1.382 62.560 61.300 -0.205 0.000 1.382 18 I CB -0.481 37.313 38.000 -0.343 0.000 1.060 18 I HN 0.395 nan 8.210 nan 0.000 0.418 19 Y N 0.354 120.658 120.300 0.006 0.000 2.145 19 Y HA -0.178 4.374 4.550 0.003 0.000 0.286 19 Y C 2.837 178.746 175.900 0.015 0.000 1.145 19 Y CA 1.594 59.696 58.100 0.003 0.000 1.148 19 Y CB -1.376 37.087 38.460 0.005 0.000 0.981 19 Y HN 0.128 nan 8.280 nan 0.000 0.507 20 S N -0.289 115.524 115.700 0.188 0.000 2.423 20 S HA -0.177 4.294 4.470 0.003 0.000 0.231 20 S C 2.027 176.649 174.600 0.036 0.000 1.014 20 S CA 1.244 59.529 58.200 0.142 0.000 0.965 20 S CB -0.247 63.095 63.200 0.235 0.000 0.785 20 S HN 0.291 nan 8.310 nan 0.000 0.495 21 R N 1.970 122.468 120.500 -0.004 0.000 2.075 21 R HA 0.106 4.447 4.340 0.003 0.000 0.232 21 R C 1.913 178.154 176.300 -0.098 0.000 1.126 21 R CA 1.357 57.363 56.100 -0.157 0.000 0.963 21 R CB -0.948 29.294 30.300 -0.096 0.000 0.858 21 R HN 0.392 nan 8.270 nan 0.000 0.435 22 L N 0.190 121.400 121.223 -0.021 0.000 2.131 22 L HA -0.123 4.218 4.340 0.003 0.000 0.210 22 L C 2.159 179.066 176.870 0.062 0.000 1.092 22 L CA 0.565 55.414 54.840 0.015 0.000 0.759 22 L CB -0.544 41.539 42.059 0.040 0.000 0.903 22 L HN 0.221 nan 8.230 nan 0.000 0.435 23 L N 0.228 121.500 121.223 0.082 0.000 2.079 23 L HA -0.217 4.125 4.340 0.003 0.000 0.210 23 L C 2.569 179.510 176.870 0.119 0.000 1.081 23 L CA 1.740 56.654 54.840 0.123 0.000 0.752 23 L CB -0.574 41.559 42.059 0.124 0.000 0.896 23 L HN 0.138 nan 8.230 nan 0.000 0.433 24 K N -0.726 119.691 120.400 0.029 0.000 2.152 24 K HA -0.146 4.175 4.320 0.003 0.000 0.206 24 K C 0.974 177.593 176.600 0.031 0.000 1.048 24 K CA 1.273 57.562 56.287 0.003 0.000 0.933 24 K CB -0.354 32.061 32.500 -0.141 0.000 0.721 24 K HN 0.398 nan 8.250 nan 0.000 0.447 25 D N 0.755 121.177 120.400 0.037 0.000 2.325 25 D HA 0.042 4.684 4.640 0.003 0.000 0.234 25 D C -0.077 176.328 176.300 0.174 0.000 1.122 25 D CA 0.032 54.072 54.000 0.066 0.000 0.850 25 D CB 0.123 40.930 40.800 0.011 0.000 0.921 25 D HN 0.110 nan 8.370 nan 0.000 0.513 26 R N -0.338 120.272 120.500 0.183 0.000 3.641 26 R HA -0.194 4.148 4.340 0.003 0.000 0.286 26 R C -0.275 176.218 176.300 0.321 0.000 1.153 26 R CA 0.408 56.647 56.100 0.231 0.000 0.775 26 R CB -2.275 28.153 30.300 0.213 0.000 1.215 26 R HN 0.278 nan 8.270 nan 0.000 0.474 27 I N 1.276 122.012 120.570 0.277 0.000 2.331 27 I HA 0.336 4.508 4.170 0.003 0.000 0.292 27 I C 0.943 177.203 176.117 0.239 0.000 0.998 27 I CA -0.485 61.002 61.300 0.312 0.000 1.267 27 I CB 1.055 39.203 38.000 0.246 0.000 1.386 27 I HN 0.024 nan 8.210 nan 0.000 0.476 31 T N 2.848 117.397 114.554 -0.008 0.000 2.916 31 T HA 0.838 5.190 4.350 0.003 0.000 0.305 31 T C -0.148 174.547 174.700 -0.007 0.000 1.119 31 T CA 0.674 62.775 62.100 0.002 0.000 1.008 31 T CB 1.676 70.546 68.868 0.004 0.000 1.129 31 T HN 1.675 nan 8.240 nan 0.000 0.480 32 G N 4.360 113.163 108.800 0.003 0.000 2.698 32 G HA2 -0.067 3.894 3.960 0.003 0.000 0.225 32 G HA3 -0.067 3.894 3.960 0.003 0.000 0.225 32 G C -3.028 171.870 174.900 -0.002 0.000 1.345 32 G CA -0.831 44.270 45.100 0.001 0.000 0.871 32 G HN 0.769 nan 8.290 nan 0.000 0.540 33 P HA 0.344 nan 4.420 nan 0.000 0.264 33 P C 0.441 177.733 177.300 -0.014 0.000 1.193 33 P CA -0.313 62.782 63.100 -0.007 0.000 0.763 33 P CB 0.755 32.453 31.700 -0.004 0.000 0.810 34 V N 4.497 124.399 119.914 -0.020 0.000 2.409 34 V HA 0.031 4.153 4.120 0.003 0.000 0.270 34 V C 0.792 176.875 176.094 -0.019 0.000 1.019 34 V CA 0.770 63.057 62.300 -0.022 0.000 1.066 34 V CB -1.206 30.599 31.823 -0.030 0.000 1.021 34 V HN 0.656 nan 8.190 nan 0.000 0.476 35 E N 2.404 122.595 120.200 -0.016 0.000 2.445 35 E HA 0.456 4.808 4.350 0.003 0.000 0.273 35 E C 0.087 176.679 176.600 -0.013 0.000 0.961 35 E CA -0.876 55.516 56.400 -0.014 0.000 0.807 35 E CB 0.611 30.304 29.700 -0.012 0.000 1.362 35 E HN 0.104 nan 8.360 nan 0.000 0.453 36 D N -0.227 120.166 120.400 -0.011 0.000 2.182 36 D HA -0.072 4.570 4.640 0.003 0.000 0.201 36 D C 0.095 176.389 176.300 -0.010 0.000 0.986 36 D CA 0.999 54.993 54.000 -0.010 0.000 0.847 36 D CB -0.119 40.676 40.800 -0.009 0.000 0.942 36 D HN 0.260 nan 8.370 nan 0.000 0.467 40 N N 0.806 119.504 118.700 -0.003 0.000 2.331 40 N HA -0.058 4.683 4.740 0.003 0.000 0.180 40 N C 1.790 177.302 175.510 0.004 0.000 1.019 40 N CA 1.535 54.587 53.050 0.002 0.000 0.881 40 N CB -0.036 38.451 38.487 -0.000 0.000 0.972 40 N HN 0.519 nan 8.380 nan 0.000 0.435 41 S N 0.194 115.891 115.700 -0.006 0.000 2.357 41 S HA -0.007 4.465 4.470 0.003 0.000 0.221 41 S C 2.051 176.649 174.600 -0.002 0.000 1.031 41 S CA 0.607 58.800 58.200 -0.011 0.000 0.982 41 S CB -0.256 62.925 63.200 -0.031 0.000 0.853 41 S HN 0.007 nan 8.310 nan 0.000 0.458 42 V N 2.082 121.995 119.914 -0.001 0.000 2.287 42 V HA -0.176 3.945 4.120 0.003 0.000 0.248 42 V C 2.293 178.410 176.094 0.037 0.000 1.053 42 V CA 2.095 64.404 62.300 0.016 0.000 1.027 42 V CB -0.637 31.193 31.823 0.012 0.000 0.646 42 V HN 0.510 nan 8.190 nan 0.000 0.447 43 I N 0.240 120.830 120.570 0.034 0.000 2.179 43 I HA -0.250 3.922 4.170 0.003 0.000 0.242 43 I C 2.664 178.820 176.117 0.064 0.000 1.088 43 I CA 1.495 62.824 61.300 0.048 0.000 1.357 43 I CB -0.643 37.380 38.000 0.038 0.000 1.051 43 I HN 0.282 nan 8.210 nan 0.000 0.409 44 A N 0.144 122.996 122.820 0.053 0.000 1.917 44 A HA -0.313 4.008 4.320 0.003 0.000 0.219 44 A C 2.265 179.915 177.584 0.109 0.000 1.182 44 A CA 1.961 54.039 52.037 0.068 0.000 0.633 44 A CB -0.725 18.296 19.000 0.035 0.000 0.819 44 A HN 0.500 nan 8.150 nan 0.000 0.448 45 Q N -0.763 119.093 119.800 0.092 0.000 2.084 45 Q HA -0.059 4.282 4.340 0.003 0.000 0.202 45 Q C 2.106 178.217 176.000 0.186 0.000 0.978 45 Q CA 1.392 57.276 55.803 0.135 0.000 0.844 45 Q CB -0.270 28.521 28.738 0.087 0.000 0.898 45 Q HN 0.691 nan 8.270 nan 0.000 0.426 46 L N 0.162 121.460 121.223 0.125 0.000 2.093 46 L HA -0.184 4.157 4.340 0.003 0.000 0.208 46 L C 2.177 179.109 176.870 0.105 0.000 1.085 46 L CA 0.803 55.704 54.840 0.103 0.000 0.755 46 L CB -0.258 41.847 42.059 0.077 0.000 0.904 46 L HN 0.256 nan 8.230 nan 0.000 0.435 47 L N -1.570 119.728 121.223 0.125 0.000 2.056 47 L HA -0.231 4.110 4.340 0.003 0.000 0.207 47 L C 2.515 179.460 176.870 0.124 0.000 1.078 47 L CA 1.139 56.051 54.840 0.120 0.000 0.749 47 L CB -0.583 41.551 42.059 0.125 0.000 0.901 47 L HN 0.174 nan 8.230 nan 0.000 0.433 48 F N 0.863 120.836 119.950 0.038 0.000 2.075 48 F HA -0.233 4.295 4.527 0.003 0.000 0.297 48 F C 2.244 178.063 175.800 0.031 0.000 1.113 48 F CA 1.583 59.605 58.000 0.037 0.000 1.218 48 F CB -0.270 38.755 39.000 0.042 0.000 0.984 48 F HN -0.150 nan 8.300 nan 0.000 0.472 49 L N 0.039 121.271 121.223 0.015 0.000 2.012 49 L HA -0.253 4.088 4.340 0.003 0.000 0.210 49 L C 2.216 179.008 176.870 -0.131 0.000 1.073 49 L CA 2.046 56.836 54.840 -0.083 0.000 0.748 49 L CB -0.978 41.112 42.059 0.051 0.000 0.891 49 L HN 0.197 nan 8.230 nan 0.000 0.431 50 D N -0.145 120.212 120.400 -0.071 0.000 2.149 50 D HA -0.185 4.457 4.640 0.003 0.000 0.198 50 D C 2.080 178.313 176.300 -0.112 0.000 0.990 50 D CA 1.326 55.275 54.000 -0.084 0.000 0.839 50 D CB 0.189 40.956 40.800 -0.055 0.000 0.948 50 D HN 0.296 nan 8.370 nan 0.000 0.460 51 A N -0.316 122.422 122.820 -0.136 0.000 1.929 51 A HA -0.122 4.200 4.320 0.003 0.000 0.216 51 A C 2.140 179.605 177.584 -0.199 0.000 1.176 51 A CA 1.469 53.422 52.037 -0.139 0.000 0.628 51 A CB -0.659 18.276 19.000 -0.109 0.000 0.816 51 A HN 0.309 nan 8.150 nan 0.000 0.444 52 Q N -0.757 118.844 119.800 -0.330 0.000 2.020 52 Q HA -0.113 4.228 4.340 0.003 0.000 0.202 52 Q C -0.331 175.569 176.000 -0.168 0.000 0.982 52 Q CA 1.641 57.256 55.803 -0.313 0.000 0.838 52 Q CB 0.226 28.686 28.738 -0.462 0.000 0.899 52 Q HN 0.511 nan 8.270 nan 0.000 0.423 53 D N -1.551 118.763 120.400 -0.143 0.000 2.452 53 D HA 0.047 4.689 4.640 0.003 0.000 0.226 53 D C -0.408 175.839 176.300 -0.088 0.000 1.366 53 D CA 0.167 54.111 54.000 -0.093 0.000 0.986 53 D CB 1.224 41.984 40.800 -0.067 0.000 1.420 53 D HN 0.237 nan 8.370 nan 0.000 0.583 54 S N 1.087 116.735 115.700 -0.086 0.000 2.603 54 S HA -0.098 4.374 4.470 0.003 0.000 0.229 54 S C 1.464 176.012 174.600 -0.086 0.000 0.972 54 S CA 1.332 59.475 58.200 -0.095 0.000 0.935 54 S CB -0.164 62.975 63.200 -0.103 0.000 0.769 54 S HN 0.521 nan 8.310 nan 0.000 0.536 55 T N -1.859 112.654 114.554 -0.068 0.000 3.000 55 T HA 0.305 4.656 4.350 0.003 0.000 0.248 55 T C 0.503 175.172 174.700 -0.052 0.000 1.034 55 T CA -0.348 61.717 62.100 -0.058 0.000 1.060 55 T CB -0.295 68.547 68.868 -0.043 0.000 0.983 55 T HN 0.194 nan 8.240 nan 0.000 0.482 56 K N 2.374 122.746 120.400 -0.047 0.000 2.448 56 K HA 0.175 4.497 4.320 0.003 0.000 0.278 56 K C -0.649 175.904 176.600 -0.080 0.000 1.009 56 K CA -0.298 55.967 56.287 -0.038 0.000 0.995 56 K CB 0.276 32.768 32.500 -0.014 0.000 0.917 56 K HN 0.278 nan 8.250 nan 0.000 0.481 57 D N 1.885 122.219 120.400 -0.110 0.000 2.449 57 D HA 0.063 4.705 4.640 0.003 0.000 0.236 57 D C 0.055 176.099 176.300 -0.427 0.000 1.149 57 D CA 0.395 54.239 54.000 -0.261 0.000 0.878 57 D CB 0.497 41.107 40.800 -0.316 0.000 1.198 57 D HN 0.242 nan 8.370 nan 0.000 0.446 58 I N 1.617 121.911 120.570 -0.461 0.000 2.493 58 I HA 0.260 4.432 4.170 0.003 0.000 0.298 58 I C -0.790 174.973 176.117 -0.590 0.000 0.998 58 I CA -0.919 60.146 61.300 -0.392 0.000 1.137 58 I CB 1.160 39.081 38.000 -0.133 0.000 1.310 58 I HN 0.223 nan 8.210 nan 0.000 0.445 59 Y N 5.801 126.137 120.300 0.060 0.000 2.345 59 Y HA 0.458 5.010 4.550 0.003 0.000 0.331 59 Y C -0.478 175.462 175.900 0.067 0.000 0.959 59 Y CA -0.818 57.303 58.100 0.035 0.000 1.204 59 Y CB 1.333 39.826 38.460 0.055 0.000 1.135 59 Y HN 0.298 nan 8.280 nan 0.000 0.477 60 L N 5.098 126.381 121.223 0.100 0.000 2.295 60 L HA 0.494 4.836 4.340 0.003 0.000 0.281 60 L C -1.383 175.517 176.870 0.050 0.000 1.018 60 L CA -0.991 53.916 54.840 0.112 0.000 0.841 60 L CB -0.209 41.890 42.059 0.067 0.000 1.218 60 L HN 0.434 nan 8.230 nan 0.000 0.424 61 Y N 3.798 124.163 120.300 0.107 0.000 2.359 61 Y HA 0.458 5.009 4.550 0.003 0.000 0.330 61 Y C 0.211 176.151 175.900 0.066 0.000 1.143 61 Y CA -0.014 58.141 58.100 0.092 0.000 1.318 61 Y CB 1.153 39.663 38.460 0.083 0.000 1.234 61 Y HN 0.287 nan 8.280 nan 0.000 0.522 62 V N 3.750 123.770 119.914 0.176 0.000 2.482 62 V HA 0.324 4.446 4.120 0.003 0.000 0.295 62 V C -0.872 175.280 176.094 0.097 0.000 1.026 62 V CA -0.908 61.453 62.300 0.102 0.000 0.856 62 V CB 1.622 33.477 31.823 0.054 0.000 1.001 62 V HN 0.756 nan 8.190 nan 0.000 0.424 63 N N 2.544 121.289 118.700 0.074 0.000 2.685 63 N HA 0.414 5.156 4.740 0.003 0.000 0.252 63 N C -1.047 174.484 175.510 0.035 0.000 1.261 63 N CA -0.006 53.081 53.050 0.061 0.000 0.768 63 N CB 1.676 40.208 38.487 0.075 0.000 1.304 63 N HN 0.695 nan 8.380 nan 0.000 0.536 64 T N 1.457 116.022 114.554 0.019 0.000 2.956 64 T HA 0.517 4.868 4.350 0.003 0.000 0.312 64 T C -2.545 172.161 174.700 0.010 0.000 1.151 64 T CA -1.428 60.675 62.100 0.006 0.000 1.024 64 T CB 1.637 70.497 68.868 -0.014 0.000 1.140 64 T HN 0.210 nan 8.240 nan 0.000 0.473 65 P HA 0.351 nan 4.420 nan 0.000 0.257 65 P C 0.780 178.077 177.300 -0.006 0.000 1.325 65 P CA 0.520 63.646 63.100 0.043 0.000 0.850 65 P CB -0.387 31.352 31.700 0.066 0.000 1.324 66 G N -1.084 107.695 108.800 -0.036 0.000 2.627 66 G HA2 0.236 4.198 3.960 0.003 0.000 0.214 66 G HA3 0.236 4.198 3.960 0.003 0.000 0.214 66 G C -0.117 174.758 174.900 -0.043 0.000 1.331 66 G CA -0.252 44.811 45.100 -0.060 0.000 0.891 66 G HN 0.637 nan 8.290 nan 0.000 0.539 67 G N -1.588 107.181 108.800 -0.052 0.000 2.530 67 G HA2 0.554 4.515 3.960 0.003 0.000 0.081 67 G HA3 0.554 4.515 3.960 0.003 0.000 0.081 67 G C 0.464 175.339 174.900 -0.042 0.000 1.062 67 G CA 1.065 46.142 45.100 -0.038 0.000 1.108 67 G HN 2.422 nan 8.290 nan 0.000 0.466 68 S N 0.271 115.953 115.700 -0.031 0.000 2.525 68 S HA 0.335 4.806 4.470 0.003 0.000 0.285 68 S C 1.602 176.183 174.600 -0.032 0.000 1.283 68 S CA 0.397 58.581 58.200 -0.026 0.000 1.072 68 S CB 1.194 64.383 63.200 -0.018 0.000 0.867 68 S HN 1.116 nan 8.310 nan 0.000 0.492 69 V N 5.159 125.055 119.914 -0.031 0.000 2.379 69 V HA -0.088 4.033 4.120 0.003 0.000 0.245 69 V C 2.793 178.875 176.094 -0.021 0.000 1.044 69 V CA 2.059 64.338 62.300 -0.035 0.000 1.036 69 V CB -1.212 30.588 31.823 -0.037 0.000 0.664 69 V HN 1.032 nan 8.190 nan 0.000 0.453 70 S N 1.018 116.714 115.700 -0.007 0.000 2.359 70 S HA -0.194 4.278 4.470 0.003 0.000 0.224 70 S C 2.054 176.649 174.600 -0.008 0.000 1.035 70 S CA 1.870 60.069 58.200 -0.001 0.000 1.018 70 S CB -0.372 62.831 63.200 0.006 0.000 0.876 70 S HN 0.564 nan 8.310 nan 0.000 0.448 71 A N 0.937 123.750 122.820 -0.011 0.000 1.930 71 A HA 0.321 4.643 4.320 0.003 0.000 0.215 71 A C 2.408 179.984 177.584 -0.014 0.000 1.176 71 A CA 1.333 53.364 52.037 -0.011 0.000 0.632 71 A CB -1.656 17.337 19.000 -0.012 0.000 0.819 71 A HN 0.685 nan 8.150 nan 0.000 0.445 72 G N -0.018 108.770 108.800 -0.021 0.000 2.440 72 G HA2 -0.180 3.782 3.960 0.003 0.000 0.218 72 G HA3 -0.180 3.782 3.960 0.003 0.000 0.218 72 G C 1.496 176.384 174.900 -0.021 0.000 1.154 72 G CA 1.060 46.144 45.100 -0.027 0.000 0.767 72 G HN 0.425 nan 8.290 nan 0.000 0.552 73 L N 0.500 121.711 121.223 -0.020 0.000 2.217 73 L HA 0.072 4.414 4.340 0.003 0.000 0.211 73 L C 3.312 180.178 176.870 -0.006 0.000 1.107 73 L CA 0.589 55.420 54.840 -0.015 0.000 0.783 73 L CB -0.246 41.803 42.059 -0.017 0.000 0.919 73 L HN 0.319 nan 8.230 nan 0.000 0.442 74 A N 0.545 123.362 122.820 -0.005 0.000 1.902 74 A HA -0.165 4.157 4.320 0.003 0.000 0.217 74 A C 2.167 179.757 177.584 0.010 0.000 1.181 74 A CA 1.389 53.425 52.037 -0.001 0.000 0.623 74 A CB -0.466 18.532 19.000 -0.003 0.000 0.818 74 A HN 0.327 nan 8.150 nan 0.000 0.443 75 I N -0.707 119.869 120.570 0.009 0.000 2.163 75 I HA -0.186 3.986 4.170 0.003 0.000 0.240 75 I C 2.369 178.500 176.117 0.023 0.000 1.081 75 I CA 0.992 62.302 61.300 0.017 0.000 1.353 75 I CB -0.388 37.618 38.000 0.009 0.000 1.054 75 I HN 0.137 nan 8.210 nan 0.000 0.407 76 V N 0.944 120.867 119.914 0.014 0.000 2.282 76 V HA -0.339 3.782 4.120 0.003 0.000 0.249 76 V C 2.074 178.188 176.094 0.034 0.000 1.057 76 V CA 2.186 64.496 62.300 0.018 0.000 1.032 76 V CB -0.668 31.159 31.823 0.006 0.000 0.645 76 V HN 0.413 nan 8.190 nan 0.000 0.447 77 D N -0.455 119.963 120.400 0.031 0.000 2.144 77 D HA -0.058 4.583 4.640 0.003 0.000 0.200 77 D C 1.367 177.721 176.300 0.090 0.000 0.978 77 D CA 0.893 54.920 54.000 0.045 0.000 0.833 77 D CB -0.328 40.479 40.800 0.013 0.000 0.961 77 D HN 0.438 nan 8.370 nan 0.000 0.470 81 F N 4.437 124.385 119.950 -0.004 0.000 2.128 81 F HA 0.256 4.785 4.527 0.003 0.000 0.295 81 F C 0.854 176.650 175.800 -0.006 0.000 1.100 81 F CA 0.482 58.480 58.000 -0.004 0.000 1.260 81 F CB -0.139 38.861 39.000 -0.001 0.000 1.009 81 F HN -0.057 nan 8.300 nan 0.000 0.476 82 I N 0.448 120.876 120.570 -0.237 0.000 2.648 82 I HA 0.060 4.231 4.170 0.003 0.000 0.284 82 I C 0.981 176.960 176.117 -0.231 0.000 1.153 82 I CA -0.337 60.755 61.300 -0.348 0.000 1.426 82 I CB 0.923 38.836 38.000 -0.145 0.000 1.381 82 I HN 0.133 nan 8.210 nan 0.000 0.571 83 K N 4.584 124.837 120.400 -0.246 0.000 2.217 83 K HA 0.081 4.403 4.320 0.003 0.000 0.202 83 K C 1.011 177.544 176.600 -0.110 0.000 1.051 83 K CA 0.755 56.946 56.287 -0.159 0.000 0.952 83 K CB -0.160 32.250 32.500 -0.150 0.000 0.736 83 K HN 0.857 nan 8.250 nan 0.000 0.453 84 A N 2.697 125.450 122.820 -0.111 0.000 2.548 84 A HA -0.033 4.288 4.320 0.003 0.000 0.247 84 A C -0.610 176.922 177.584 -0.087 0.000 1.067 84 A CA -0.114 51.867 52.037 -0.094 0.000 0.757 84 A CB -0.030 18.913 19.000 -0.096 0.000 0.996 84 A HN 0.110 nan 8.150 nan 0.000 0.504 85 D N 1.805 122.155 120.400 -0.084 0.000 2.412 85 D HA 0.260 4.902 4.640 0.003 0.000 0.257 85 D C -0.144 176.092 176.300 -0.108 0.000 1.217 85 D CA 0.534 54.488 54.000 -0.077 0.000 0.897 85 D CB 0.652 41.414 40.800 -0.063 0.000 1.132 85 D HN 0.167 nan 8.370 nan 0.000 0.493 86 V N 4.848 124.717 119.914 -0.075 0.000 2.320 86 V HA 0.073 4.194 4.120 0.003 0.000 0.265 86 V C 0.644 176.710 176.094 -0.046 0.000 1.048 86 V CA -0.638 61.616 62.300 -0.076 0.000 0.865 86 V CB 0.337 32.140 31.823 -0.033 0.000 1.043 86 V HN 0.349 nan 8.190 nan 0.000 0.474 87 Q N 2.792 122.551 119.800 -0.068 0.000 2.394 87 Q HA 0.451 4.792 4.340 0.003 0.000 0.248 87 Q C 0.285 176.327 176.000 0.070 0.000 0.992 87 Q CA -0.212 55.623 55.803 0.054 0.000 0.888 87 Q CB 1.144 29.980 28.738 0.163 0.000 1.257 87 Q HN 0.815 nan 8.270 nan 0.000 0.462 88 T N -1.348 113.277 114.554 0.119 0.000 2.863 88 T HA 0.713 5.065 4.350 0.003 0.000 0.285 88 T C -0.497 174.272 174.700 0.115 0.000 1.009 88 T CA -0.784 61.362 62.100 0.076 0.000 0.989 88 T CB 0.762 69.671 68.868 0.068 0.000 1.004 88 T HN 0.353 nan 8.240 nan 0.000 0.455 89 I N 2.784 123.329 120.570 -0.042 0.000 2.493 89 I HA 0.356 4.527 4.170 0.003 0.000 0.279 89 I C 0.207 176.352 176.117 0.047 0.000 1.045 89 I CA -0.702 60.572 61.300 -0.043 0.000 1.106 89 I CB 1.665 39.407 38.000 -0.430 0.000 1.216 89 I HN 0.538 nan 8.210 nan 0.000 0.459 95 A N 1.972 124.686 122.820 -0.177 0.000 2.393 95 A HA 0.983 5.305 4.320 0.003 0.000 0.306 95 A C 0.351 177.805 177.584 -0.217 0.000 1.050 95 A CA 0.284 52.190 52.037 -0.218 0.000 0.724 95 A CB 0.598 19.549 19.000 -0.083 0.000 1.248 95 A HN 2.619 nan 8.150 nan 0.000 0.424 99 T N 0.208 114.511 114.554 -0.419 0.000 2.904 99 T HA 0.033 4.385 4.350 0.003 0.000 0.267 99 T C 2.261 176.787 174.700 -0.290 0.000 1.059 99 T CA 1.845 63.607 62.100 -0.563 0.000 1.137 99 T CB -0.259 68.149 68.868 -0.767 0.000 0.879 99 T HN 0.151 nan 8.240 nan 0.000 0.467 100 V N 1.166 120.950 119.914 -0.217 0.000 2.515 100 V HA -0.022 4.099 4.120 0.003 0.000 0.250 100 V C 2.592 178.646 176.094 -0.066 0.000 1.058 100 V CA 1.306 63.535 62.300 -0.118 0.000 1.064 100 V CB -0.648 31.115 31.823 -0.100 0.000 0.675 100 V HN 0.477 nan 8.190 nan 0.000 0.461 101 I N 0.275 120.799 120.570 -0.076 0.000 2.162 101 I HA -0.153 4.019 4.170 0.003 0.000 0.238 101 I C 2.693 178.803 176.117 -0.011 0.000 1.076 101 I CA 1.419 62.696 61.300 -0.037 0.000 1.353 101 I CB -0.590 37.386 38.000 -0.039 0.000 1.063 101 I HN 0.246 nan 8.210 nan 0.000 0.408 102 A N 0.733 123.542 122.820 -0.019 0.000 1.883 102 A HA -0.248 4.073 4.320 0.003 0.000 0.217 102 A C 2.452 180.091 177.584 0.091 0.000 1.186 102 A CA 2.409 54.472 52.037 0.044 0.000 0.624 102 A CB -1.053 17.987 19.000 0.066 0.000 0.822 102 A HN 0.533 nan 8.150 nan 0.000 0.444 103 S N -0.770 114.994 115.700 0.107 0.000 2.474 103 S HA -0.040 4.431 4.470 0.003 0.000 0.235 103 S C 1.543 176.208 174.600 0.109 0.000 0.997 103 S CA 1.331 59.626 58.200 0.158 0.000 0.949 103 S CB -0.437 62.884 63.200 0.202 0.000 0.766 103 S HN 0.355 nan 8.310 nan 0.000 0.517 104 S N 1.396 117.133 115.700 0.062 0.000 2.631 104 S HA 0.345 4.817 4.470 0.003 0.000 0.217 104 S C 1.157 175.778 174.600 0.034 0.000 0.958 104 S CA 0.052 58.279 58.200 0.046 0.000 0.920 104 S CB -0.380 62.838 63.200 0.030 0.000 0.776 104 S HN 0.774 nan 8.310 nan 0.000 0.517 105 G N 1.312 110.133 108.800 0.036 0.000 2.664 105 G HA2 0.448 4.410 3.960 0.003 0.000 0.242 105 G HA3 0.448 4.410 3.960 0.003 0.000 0.242 105 G C 0.104 175.009 174.900 0.008 0.000 1.225 105 G CA -0.309 44.803 45.100 0.021 0.000 0.849 105 G HN 0.466 nan 8.290 nan 0.000 0.581 106 A N 0.941 123.758 122.820 -0.004 0.000 2.566 106 A HA 0.315 4.636 4.320 0.003 0.000 0.245 106 A C 0.781 178.350 177.584 -0.025 0.000 1.056 106 A CA 0.110 52.139 52.037 -0.013 0.000 0.757 106 A CB 0.025 19.014 19.000 -0.018 0.000 0.979 106 A HN 0.544 nan 8.150 nan 0.000 0.508 107 K N 1.622 122.009 120.400 -0.022 0.000 2.491 107 K HA 0.321 4.643 4.320 0.003 0.000 0.279 107 K C 1.347 177.915 176.600 -0.054 0.000 1.026 107 K CA 1.658 57.924 56.287 -0.035 0.000 1.070 107 K CB -0.009 32.478 32.500 -0.023 0.000 0.887 107 K HN 1.569 nan 8.250 nan 0.000 0.481 108 G N 2.977 111.720 108.800 -0.095 0.000 2.213 108 G HA2 -0.290 3.672 3.960 0.003 0.000 0.236 108 G HA3 -0.290 3.672 3.960 0.003 0.000 0.236 108 G C 0.300 175.075 174.900 -0.209 0.000 0.991 108 G CA 0.318 45.346 45.100 -0.119 0.000 0.629 108 G HN 0.536 nan 8.290 nan 0.000 0.517 109 K N 0.172 120.443 120.400 -0.216 0.000 2.972 109 K HA 0.323 4.645 4.320 0.003 0.000 0.209 109 K C 0.231 176.667 176.600 -0.274 0.000 1.128 109 K CA -0.338 55.836 56.287 -0.188 0.000 1.024 109 K CB 0.734 33.282 32.500 0.080 0.000 0.754 109 K HN 0.274 nan 8.250 nan 0.000 0.454 110 R N 0.464 120.655 120.500 -0.515 0.000 2.393 110 R HA 0.468 4.809 4.340 0.003 0.000 0.315 110 R C -0.877 175.152 176.300 -0.452 0.000 0.952 110 R CA -0.479 55.458 56.100 -0.272 0.000 0.842 110 R CB 0.888 31.127 30.300 -0.102 0.000 1.163 110 R HN -0.068 nan 8.270 nan 0.000 0.450 114 P HA -0.061 nan 4.420 nan 0.000 0.218 114 P C 0.565 177.906 177.300 0.067 0.000 1.148 114 P CA 1.229 64.371 63.100 0.071 0.000 0.822 114 P CB 0.201 31.935 31.700 0.056 0.000 0.784 115 N N -0.828 117.910 118.700 0.063 0.000 2.280 115 N HA 0.154 4.895 4.740 0.003 0.000 0.192 115 N C 0.641 176.188 175.510 0.062 0.000 1.109 115 N CA -0.025 53.056 53.050 0.052 0.000 0.855 115 N CB 0.295 38.802 38.487 0.033 0.000 0.974 115 N HN 0.083 nan 8.380 nan 0.000 0.482 116 A N 1.075 123.950 122.820 0.091 0.000 2.406 116 A HA 0.186 4.508 4.320 0.003 0.000 0.243 116 A C 0.325 178.000 177.584 0.151 0.000 1.082 116 A CA 0.256 52.363 52.037 0.117 0.000 0.786 116 A CB 0.586 19.675 19.000 0.149 0.000 1.029 116 A HN 0.146 nan 8.150 nan 0.000 0.495 117 E N -0.719 119.594 120.200 0.188 0.000 2.266 117 E HA 0.483 4.834 4.350 0.003 0.000 0.268 117 E C -1.746 175.111 176.600 0.429 0.000 0.879 117 E CA -0.289 56.288 56.400 0.296 0.000 0.762 117 E CB 2.063 31.893 29.700 0.217 0.000 1.199 117 E HN 0.644 nan 8.360 nan 0.000 0.422 121 H N 4.420 123.354 119.070 -0.226 0.000 2.848 121 H HA 0.402 4.960 4.556 0.003 0.000 0.341 121 H C -0.399 174.838 175.328 -0.152 0.000 1.060 121 H CA 1.134 57.084 56.048 -0.163 0.000 1.444 121 H CB 0.852 30.510 29.762 -0.174 0.000 1.446 121 H HN 0.233 nan 8.280 nan 0.000 0.583 122 Q N 6.442 125.848 119.800 -0.657 0.000 2.413 122 Q HA 0.294 4.636 4.340 0.003 0.000 0.258 122 Q C -2.219 173.385 176.000 -0.660 0.000 1.037 122 Q CA -1.957 53.531 55.803 -0.525 0.000 0.764 122 Q CB 1.293 29.863 28.738 -0.280 0.000 1.217 122 Q HN 0.675 nan 8.270 nan 0.000 0.490 139 A N 2.043 124.872 122.820 0.015 0.000 2.282 139 A HA 0.712 5.033 4.320 0.003 0.000 0.319 139 A C -1.922 175.703 177.584 0.067 0.000 1.121 139 A CA -1.009 51.044 52.037 0.028 0.000 0.836 139 A CB 0.373 19.379 19.000 0.010 0.000 1.146 139 A HN 0.014 nan 8.150 nan 0.000 0.494 140 P HA 0.029 nan 4.420 nan 0.000 0.224 140 P C 0.793 178.118 177.300 0.042 0.000 1.159 140 P CA 0.829 63.954 63.100 0.042 0.000 0.824 140 P CB 0.401 32.117 31.700 0.027 0.000 0.833 141 E N -0.928 119.300 120.200 0.048 0.000 2.106 141 E HA -0.200 4.152 4.350 0.003 0.000 0.192 141 E C 2.236 178.864 176.600 0.047 0.000 0.984 141 E CA 0.806 57.230 56.400 0.039 0.000 0.806 141 E CB -0.613 29.110 29.700 0.038 0.000 0.750 141 E HN 0.331 nan 8.360 nan 0.000 0.458 142 H N 0.151 119.214 119.070 -0.012 0.000 2.389 142 H HA -0.053 4.505 4.556 0.003 0.000 0.299 142 H C 1.983 177.298 175.328 -0.021 0.000 1.081 142 H CA 1.146 57.184 56.048 -0.016 0.000 1.345 142 H CB 0.030 29.782 29.762 -0.015 0.000 1.393 142 H HN 0.191 nan 8.280 nan 0.000 0.520 143 L N 0.267 121.489 121.223 -0.002 0.000 2.083 143 L HA -0.197 4.144 4.340 0.003 0.000 0.209 143 L C 2.731 179.539 176.870 -0.105 0.000 1.083 143 L CA 0.599 55.404 54.840 -0.057 0.000 0.752 143 L CB -0.307 41.757 42.059 0.008 0.000 0.899 143 L HN 0.227 nan 8.230 nan 0.000 0.433 144 L N -0.157 121.020 121.223 -0.077 0.000 2.109 144 L HA -0.165 4.177 4.340 0.003 0.000 0.207 144 L C 2.573 179.378 176.870 -0.109 0.000 1.086 144 L CA 1.616 56.411 54.840 -0.074 0.000 0.760 144 L CB -0.456 41.581 42.059 -0.036 0.000 0.910 144 L HN 0.088 nan 8.230 nan 0.000 0.437 145 K N -1.310 119.009 120.400 -0.135 0.000 2.097 145 K HA -0.127 4.195 4.320 0.003 0.000 0.205 145 K C 1.845 178.333 176.600 -0.188 0.000 1.050 145 K CA 1.702 57.901 56.287 -0.145 0.000 0.938 145 K CB -0.048 32.369 32.500 -0.139 0.000 0.718 145 K HN 0.334 nan 8.250 nan 0.000 0.442 146 T N 0.813 115.201 114.554 -0.277 0.000 2.746 146 T HA -0.137 4.214 4.350 0.003 0.000 0.267 146 T C 1.866 176.470 174.700 -0.160 0.000 1.039 146 T CA 1.165 63.117 62.100 -0.247 0.000 1.142 146 T CB -0.152 68.532 68.868 -0.307 0.000 0.866 146 T HN 0.309 nan 8.240 nan 0.000 0.444 147 R N 0.840 121.250 120.500 -0.150 0.000 2.096 147 R HA -0.076 4.265 4.340 0.003 0.000 0.235 147 R C 2.226 178.441 176.300 -0.141 0.000 1.127 147 R CA 1.501 57.518 56.100 -0.139 0.000 0.968 147 R CB -0.259 29.959 30.300 -0.137 0.000 0.861 147 R HN 0.346 nan 8.270 nan 0.000 0.440 148 N N -0.709 117.908 118.700 -0.138 0.000 2.069 148 N HA -0.132 4.610 4.740 0.003 0.000 0.191 148 N C 1.458 176.916 175.510 -0.086 0.000 1.031 148 N CA 2.348 55.326 53.050 -0.120 0.000 0.852 148 N CB -0.151 38.278 38.487 -0.097 0.000 1.018 148 N HN 0.124 nan 8.380 nan 0.000 0.423 149 T N 0.823 115.327 114.554 -0.083 0.000 2.665 149 T HA -0.123 4.228 4.350 0.003 0.000 0.268 149 T C 1.842 176.511 174.700 -0.052 0.000 1.035 149 T CA 0.962 63.025 62.100 -0.062 0.000 1.151 149 T CB -0.346 68.480 68.868 -0.070 0.000 0.862 149 T HN 0.167 nan 8.240 nan 0.000 0.438 150 L N 0.436 121.617 121.223 -0.070 0.000 2.056 150 L HA -0.070 4.271 4.340 0.003 0.000 0.207 150 L C 2.685 179.532 176.870 -0.037 0.000 1.078 150 L CA 1.419 56.221 54.840 -0.063 0.000 0.749 150 L CB -0.547 41.458 42.059 -0.091 0.000 0.901 150 L HN 0.343 nan 8.230 nan 0.000 0.433 151 E N -0.012 120.163 120.200 -0.042 0.000 2.152 151 E HA -0.206 4.146 4.350 0.003 0.000 0.192 151 E C 2.090 178.708 176.600 0.029 0.000 0.983 151 E CA 0.578 56.977 56.400 -0.001 0.000 0.818 151 E CB 0.040 29.718 29.700 -0.038 0.000 0.758 151 E HN 0.306 nan 8.360 nan 0.000 0.467 152 K N 1.178 121.579 120.400 0.002 0.000 2.032 152 K HA -0.175 4.147 4.320 0.003 0.000 0.209 152 K C 2.039 178.661 176.600 0.035 0.000 1.048 152 K CA 1.215 57.511 56.287 0.015 0.000 0.927 152 K CB -0.075 32.422 32.500 -0.004 0.000 0.712 152 K HN 0.088 nan 8.250 nan 0.000 0.441 153 I N 0.991 121.578 120.570 0.029 0.000 2.315 153 I HA -0.265 3.907 4.170 0.003 0.000 0.248 153 I C 2.108 178.281 176.117 0.094 0.000 1.117 153 I CA 0.857 62.183 61.300 0.044 0.000 1.404 153 I CB -0.048 37.963 38.000 0.019 0.000 1.071 153 I HN 0.179 nan 8.210 nan 0.000 0.419 154 L N 0.151 121.446 121.223 0.119 0.000 2.156 154 L HA -0.141 4.200 4.340 0.003 0.000 0.208 154 L C 2.777 179.835 176.870 0.313 0.000 1.095 154 L CA 1.038 56.035 54.840 0.262 0.000 0.770 154 L CB -0.615 41.583 42.059 0.232 0.000 0.914 154 L HN 0.224 nan 8.230 nan 0.000 0.439 155 A N 0.279 123.207 122.820 0.180 0.000 1.841 155 A HA -0.259 4.062 4.320 0.003 0.000 0.214 155 A C 2.174 179.808 177.584 0.083 0.000 1.195 155 A CA 1.796 53.908 52.037 0.124 0.000 0.611 155 A CB -0.572 18.477 19.000 0.082 0.000 0.835 155 A HN 0.390 nan 8.150 nan 0.000 0.443 156 E N 0.608 120.851 120.200 0.072 0.000 2.086 156 E HA -0.250 4.102 4.350 0.003 0.000 0.200 156 E C 1.624 178.262 176.600 0.063 0.000 1.012 156 E CA 2.054 58.485 56.400 0.051 0.000 0.812 156 E CB -0.281 29.445 29.700 0.044 0.000 0.743 156 E HN 0.560 nan 8.360 nan 0.000 0.453 157 N N -0.583 118.186 118.700 0.114 0.000 2.381 157 N HA -0.084 4.658 4.740 0.003 0.000 0.182 157 N C 1.415 176.993 175.510 0.113 0.000 1.025 157 N CA 1.365 54.498 53.050 0.137 0.000 0.888 157 N CB -0.056 38.557 38.487 0.211 0.000 0.965 157 N HN 0.334 nan 8.380 nan 0.000 0.438 158 S N -2.074 113.660 115.700 0.057 0.000 2.512 158 S HA 0.326 4.797 4.470 0.003 0.000 0.216 158 S C 1.329 175.861 174.600 -0.113 0.000 1.006 158 S CA 0.197 58.323 58.200 -0.123 0.000 0.915 158 S CB 0.496 63.424 63.200 -0.452 0.000 0.824 158 S HN 0.300 nan 8.310 nan 0.000 0.497 159 G N 1.584 110.351 108.800 -0.054 0.000 2.176 159 G HA2 -0.197 3.764 3.960 0.003 0.000 0.252 159 G HA3 -0.197 3.764 3.960 0.003 0.000 0.252 159 G C -0.253 174.597 174.900 -0.083 0.000 1.024 159 G CA 0.090 45.154 45.100 -0.060 0.000 0.755 159 G HN 0.537 nan 8.290 nan 0.000 0.507 160 Q N -0.113 119.641 119.800 -0.077 0.000 2.359 160 Q HA 0.657 4.999 4.340 0.003 0.000 0.275 160 Q C 0.847 176.831 176.000 -0.027 0.000 1.082 160 Q CA -0.069 55.679 55.803 -0.092 0.000 0.849 160 Q CB 1.819 30.460 28.738 -0.162 0.000 1.377 160 Q HN 0.661 nan 8.270 nan 0.000 0.452 164 K N 1.378 121.825 120.400 0.078 0.000 2.057 164 K HA -0.010 4.312 4.320 0.003 0.000 0.206 164 K C 1.842 178.544 176.600 0.170 0.000 1.050 164 K CA 1.508 57.844 56.287 0.080 0.000 0.935 164 K CB 0.151 32.659 32.500 0.013 0.000 0.715 164 K HN 0.033 nan 8.250 nan 0.000 0.439 165 V N 1.061 121.099 119.914 0.207 0.000 2.490 165 V HA -0.232 3.889 4.120 0.003 0.000 0.250 165 V C 2.294 178.535 176.094 0.245 0.000 1.061 165 V CA 2.096 64.559 62.300 0.271 0.000 1.064 165 V CB -0.689 31.285 31.823 0.253 0.000 0.670 165 V HN 0.507 nan 8.190 nan 0.000 0.461 166 H N 0.076 119.202 119.070 0.092 0.000 2.299 166 H HA -0.144 4.414 4.556 0.003 0.000 0.302 166 H C 2.312 177.679 175.328 0.065 0.000 1.078 166 H CA 1.344 57.431 56.048 0.066 0.000 1.323 166 H CB 0.098 29.887 29.762 0.045 0.000 1.381 166 H HN 0.408 nan 8.280 nan 0.000 0.498 167 A N 0.973 123.863 122.820 0.116 0.000 1.865 167 A HA -0.215 4.107 4.320 0.003 0.000 0.217 167 A C 2.032 179.663 177.584 0.078 0.000 1.191 167 A CA 2.032 54.080 52.037 0.017 0.000 0.623 167 A CB -0.537 18.464 19.000 0.002 0.000 0.826 167 A HN 0.550 nan 8.150 nan 0.000 0.444 168 D N -0.234 120.247 120.400 0.135 0.000 2.219 168 D HA 0.016 4.657 4.640 0.003 0.000 0.205 168 D C 2.011 178.373 176.300 0.104 0.000 0.970 168 D CA 1.326 55.413 54.000 0.145 0.000 0.851 168 D CB -0.257 40.705 40.800 0.268 0.000 0.943 168 D HN 0.457 nan 8.370 nan 0.000 0.488 169 A N 0.524 123.424 122.820 0.133 0.000 2.123 169 A HA -0.074 4.248 4.320 0.003 0.000 0.214 169 A C 2.018 179.700 177.584 0.164 0.000 1.152 169 A CA 0.864 52.974 52.037 0.123 0.000 0.728 169 A CB -0.231 18.845 19.000 0.125 0.000 0.814 169 A HN 0.144 nan 8.150 nan 0.000 0.464 170 E N 0.297 120.577 120.200 0.134 0.000 2.150 170 E HA -0.143 4.209 4.350 0.003 0.000 0.193 170 E C 2.062 178.607 176.600 -0.091 0.000 0.985 170 E CA 0.912 57.352 56.400 0.067 0.000 0.814 170 E CB -0.098 29.633 29.700 0.051 0.000 0.752 170 E HN 0.580 nan 8.360 nan 0.000 0.466 171 R N 0.296 120.759 120.500 -0.062 0.000 2.096 171 R HA -0.135 4.206 4.340 0.003 0.000 0.235 171 R C 0.474 176.677 176.300 -0.162 0.000 1.127 171 R CA 1.235 57.284 56.100 -0.085 0.000 0.968 171 R CB -0.462 29.820 30.300 -0.030 0.000 0.861 171 R HN 0.258 nan 8.270 nan 0.000 0.440 172 D N 0.333 120.588 120.400 -0.241 0.000 2.718 172 D HA -0.140 4.501 4.640 0.003 0.000 0.242 172 D C -1.082 175.098 176.300 -0.200 0.000 1.123 172 D CA 0.719 54.546 54.000 -0.288 0.000 0.690 172 D CB -1.127 39.472 40.800 -0.334 0.000 1.059 172 D HN 0.583 nan 8.370 nan 0.000 0.429 173 N N -0.680 117.911 118.700 -0.182 0.000 2.335 173 N HA 0.711 5.453 4.740 0.003 0.000 0.304 173 N C -0.727 174.686 175.510 -0.161 0.000 1.135 173 N CA -0.870 52.129 53.050 -0.085 0.000 0.817 173 N CB 0.824 39.322 38.487 0.019 0.000 1.294 173 N HN 0.159 nan 8.380 nan 0.000 0.497 177 A N 0.639 123.518 122.820 0.098 0.000 1.917 177 A HA -0.148 4.174 4.320 0.003 0.000 0.219 177 A C 2.141 179.752 177.584 0.045 0.000 1.182 177 A CA 2.633 54.715 52.037 0.075 0.000 0.633 177 A CB -1.312 17.736 19.000 0.080 0.000 0.819 177 A HN 0.908 nan 8.150 nan 0.000 0.448 178 Q N -0.042 119.788 119.800 0.050 0.000 2.079 178 Q HA -0.133 4.209 4.340 0.003 0.000 0.200 178 Q C 1.787 177.810 176.000 0.039 0.000 0.974 178 Q CA 2.148 57.974 55.803 0.038 0.000 0.840 178 Q CB -0.370 28.392 28.738 0.040 0.000 0.898 178 Q HN 0.754 nan 8.270 nan 0.000 0.430 179 E N -1.094 119.141 120.200 0.058 0.000 2.204 179 E HA -0.119 4.233 4.350 0.003 0.000 0.194 179 E C 1.676 178.321 176.600 0.075 0.000 0.989 179 E CA 1.426 57.873 56.400 0.078 0.000 0.824 179 E CB 0.062 29.824 29.700 0.104 0.000 0.756 179 E HN 0.356 nan 8.360 nan 0.000 0.477 180 T N 1.086 115.649 114.554 0.015 0.000 2.942 180 T HA -0.072 4.280 4.350 0.003 0.000 0.265 180 T C 1.724 176.390 174.700 -0.056 0.000 1.062 180 T CA 0.385 62.431 62.100 -0.090 0.000 1.139 180 T CB -0.048 68.622 68.868 -0.329 0.000 0.883 180 T HN 0.024 nan 8.240 nan 0.000 0.468 181 L N 1.410 122.616 121.223 -0.029 0.000 2.056 181 L HA 0.022 4.364 4.340 0.003 0.000 0.207 181 L C 2.277 179.132 176.870 -0.024 0.000 1.078 181 L CA 1.791 56.615 54.840 -0.028 0.000 0.749 181 L CB -0.454 41.596 42.059 -0.013 0.000 0.901 181 L HN 0.186 nan 8.230 nan 0.000 0.433 182 E N -2.023 118.177 120.200 -0.001 0.000 2.204 182 E HA -0.259 4.092 4.350 0.003 0.000 0.194 182 E C 1.877 178.449 176.600 -0.047 0.000 0.989 182 E CA 1.299 57.688 56.400 -0.018 0.000 0.824 182 E CB -0.163 29.538 29.700 0.002 0.000 0.756 182 E HN 0.583 nan 8.360 nan 0.000 0.477 183 Y N -0.666 119.544 120.300 -0.151 0.000 2.420 183 Y HA 0.011 4.562 4.550 0.002 0.000 0.292 183 Y C 1.527 177.194 175.900 -0.389 0.000 1.119 183 Y CA 1.111 59.054 58.100 -0.261 0.000 1.229 183 Y CB 0.772 39.068 38.460 -0.273 0.000 1.026 183 Y HN 0.116 nan 8.280 nan 0.000 0.554 184 G N -1.423 107.299 108.800 -0.129 0.000 2.163 184 G HA2 -0.285 3.677 3.960 0.003 0.000 0.213 184 G HA3 -0.285 3.677 3.960 0.003 0.000 0.213 184 G C 0.745 175.569 174.900 -0.127 0.000 0.991 184 G CA 0.138 45.144 45.100 -0.155 0.000 0.653 184 G HN 0.446 nan 8.290 nan 0.000 0.518 185 F N 0.785 120.718 119.950 -0.028 0.000 2.456 185 F HA 0.337 4.865 4.527 0.002 0.000 0.298 185 F C 1.731 177.456 175.800 -0.125 0.000 1.104 185 F CA 0.939 58.881 58.000 -0.097 0.000 1.435 185 F CB 0.151 38.977 39.000 -0.290 0.000 1.078 185 F HN 0.423 nan 8.300 nan 0.000 0.546 186 I N -4.368 116.205 120.570 0.005 0.000 3.145 186 I HA 0.404 4.576 4.170 0.003 0.000 0.313 186 I C -0.248 175.815 176.117 -0.090 0.000 1.122 186 I CA -0.848 60.422 61.300 -0.049 0.000 0.987 186 I CB 1.849 39.814 38.000 -0.060 0.000 1.236 186 I HN -0.293 nan 8.210 nan 0.000 0.453 187 D N 0.387 120.686 120.400 -0.168 0.000 2.454 187 D HA 0.175 4.817 4.640 0.003 0.000 0.219 187 D C -0.125 176.080 176.300 -0.157 0.000 1.081 187 D CA 0.770 54.662 54.000 -0.180 0.000 0.867 187 D CB 1.233 41.881 40.800 -0.253 0.000 1.054 187 D HN 0.633 nan 8.370 nan 0.000 0.500 188 E N 0.544 120.643 120.200 -0.167 0.000 2.335 188 E HA 0.313 4.665 4.350 0.003 0.000 0.280 188 E C -0.827 175.831 176.600 0.096 0.000 0.918 188 E CA -0.391 55.998 56.400 -0.017 0.000 0.765 188 E CB 2.237 31.963 29.700 0.043 0.000 1.218 188 E HN -0.136 nan 8.360 nan 0.000 0.425 192 N N 1.444 120.162 118.700 0.030 0.000 2.415 192 N HA 0.161 4.902 4.740 0.003 0.000 0.246 192 N C -0.758 174.762 175.510 0.017 0.000 1.078 192 N CA -0.152 52.912 53.050 0.023 0.000 0.942 192 N CB 0.129 38.629 38.487 0.023 0.000 1.140 192 N HN 0.466 nan 8.380 nan 0.000 0.501 193 N N 1.699 120.406 118.700 0.013 0.000 2.802 193 N HA 0.148 4.889 4.740 0.003 0.000 0.288 193 N C -0.859 174.654 175.510 0.006 0.000 1.268 193 N CA -0.058 52.997 53.050 0.008 0.000 1.035 193 N CB 0.225 38.715 38.487 0.004 0.000 1.353 193 N HN 0.350 nan 8.380 nan 0.000 0.522 194 S N 0.000 115.704 115.700 0.007 0.000 2.498 194 S HA 0.000 4.472 4.470 0.003 0.000 0.327 194 S CA 0.000 58.203 58.200 0.005 0.000 1.107 194 S CB 0.000 63.203 63.200 0.005 0.000 0.593 194 S HN 0.000 nan 8.310 nan 0.000 0.517