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 2pqs_1_D DATA FIRST_RESID 0 DATA SEQUENCE VcTEPLGLKD NTIPNKQITA SSYYKTWGLS AFSWFPYYAR LDNQGKFNAW DATA SEQUENCE TAQTNSASEW LQIDLGSQKR VTGIITQGAR DFGHIQYVAA YRVAYGDDGV DATA SEQUENCE TWTEYKDPGA SESKIFPGNM DNNSHKKNIF ETPFQARFVR IQPVAWHNRI DATA SEQUENCE TLRVELLGc 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.074 176.094 -0.034 0.000 1.182 0 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 0 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 1 c N 3.402 121.976 118.600 -0.043 0.000 2.582 1 c HA 0.492 5.065 4.570 0.006 0.000 0.477 1 c C 1.277 175.322 174.090 -0.075 0.000 1.221 1 c CA 0.495 56.793 56.329 -0.053 0.000 1.572 1 c CB -1.442 41.037 42.510 -0.051 0.000 1.866 1 c HN 0.820 nan 8.230 nan 0.000 0.594 2 T N 1.308 115.820 114.554 -0.070 0.000 3.293 2 T HA 0.226 4.580 4.350 0.006 0.000 0.276 2 T C -0.124 174.529 174.700 -0.077 0.000 1.003 2 T CA -0.091 61.956 62.100 -0.088 0.000 0.916 2 T CB -0.021 68.799 68.868 -0.079 0.000 1.134 2 T HN 0.634 nan 8.240 nan 0.000 0.530 3 E N 2.305 122.465 120.200 -0.067 0.000 2.283 3 E HA 0.403 4.757 4.350 0.006 0.000 0.267 3 E C -2.588 173.975 176.600 -0.061 0.000 1.045 3 E CA -2.306 54.061 56.400 -0.055 0.000 0.884 3 E CB 0.324 29.998 29.700 -0.042 0.000 1.106 3 E HN 0.064 nan 8.360 nan 0.000 0.408 4 P HA -0.012 nan 4.420 nan 0.000 0.267 4 P C -0.053 177.220 177.300 -0.045 0.000 1.200 4 P CA 0.356 63.426 63.100 -0.049 0.000 0.772 4 P CB 0.464 32.143 31.700 -0.034 0.000 0.855 5 L N 1.468 122.665 121.223 -0.044 0.000 2.607 5 L HA 0.278 4.621 4.340 0.006 0.000 0.228 5 L C 1.336 178.189 176.870 -0.028 0.000 1.123 5 L CA 0.629 55.446 54.840 -0.038 0.000 0.890 5 L CB -0.372 41.663 42.059 -0.040 0.000 1.103 5 L HN 0.752 nan 8.230 nan 0.000 0.468 6 G N -0.544 108.243 108.800 -0.022 0.000 2.159 6 G HA2 -0.212 3.752 3.960 0.006 0.000 0.170 6 G HA3 -0.212 3.752 3.960 0.006 0.000 0.170 6 G C 0.623 175.522 174.900 -0.001 0.000 1.007 6 G CA -0.097 44.995 45.100 -0.013 0.000 0.672 6 G HN 0.188 nan 8.290 nan 0.000 0.507 7 L N 0.171 121.395 121.223 0.001 0.000 2.034 7 L HA 0.156 4.499 4.340 0.006 0.000 0.203 7 L C 2.762 179.650 176.870 0.029 0.000 1.074 7 L CA 1.938 56.790 54.840 0.020 0.000 0.748 7 L CB -0.361 41.709 42.059 0.018 0.000 0.905 7 L HN 0.277 nan 8.230 nan 0.000 0.439 8 K N 0.682 121.091 120.400 0.016 0.000 2.063 8 K HA -0.229 4.094 4.320 0.006 0.000 0.208 8 K C 1.056 177.671 176.600 0.026 0.000 1.048 8 K CA 2.131 58.431 56.287 0.023 0.000 0.928 8 K CB -0.112 32.395 32.500 0.011 0.000 0.713 8 K HN 0.462 nan 8.250 nan 0.000 0.442 9 D N -0.955 119.454 120.400 0.016 0.000 2.336 9 D HA 0.024 4.668 4.640 0.006 0.000 0.228 9 D C -0.583 175.725 176.300 0.013 0.000 1.120 9 D CA -0.032 53.976 54.000 0.013 0.000 0.839 9 D CB -0.280 40.523 40.800 0.005 0.000 0.932 9 D HN 0.275 nan 8.370 nan 0.000 0.509 10 N N -1.475 117.237 118.700 0.021 0.000 2.708 10 N HA -0.229 4.514 4.740 0.006 0.000 0.251 10 N C 0.670 176.181 175.510 0.003 0.000 1.123 10 N CA 1.268 54.330 53.050 0.019 0.000 0.739 10 N CB -1.890 36.609 38.487 0.020 0.000 1.113 10 N HN 0.212 nan 8.380 nan 0.000 0.561 11 T N -0.077 114.476 114.554 -0.002 0.000 2.746 11 T HA -0.007 4.347 4.350 0.006 0.000 0.267 11 T C 0.861 175.552 174.700 -0.015 0.000 1.039 11 T CA 0.796 62.890 62.100 -0.011 0.000 1.142 11 T CB 0.027 68.887 68.868 -0.013 0.000 0.866 11 T HN 0.305 nan 8.240 nan 0.000 0.444 12 I N 3.873 124.437 120.570 -0.011 0.000 2.396 12 I HA 0.191 4.365 4.170 0.006 0.000 0.289 12 I C -2.013 174.096 176.117 -0.014 0.000 1.056 12 I CA -2.385 58.906 61.300 -0.015 0.000 1.365 12 I CB 1.130 39.125 38.000 -0.008 0.000 1.407 12 I HN 0.047 nan 8.210 nan 0.000 0.509 13 P HA 0.117 nan 4.420 nan 0.000 0.272 13 P C -0.184 177.073 177.300 -0.071 0.000 1.223 13 P CA -0.265 62.801 63.100 -0.055 0.000 0.784 13 P CB 0.859 32.522 31.700 -0.063 0.000 0.923 14 N N 2.244 120.853 118.700 -0.152 0.000 2.061 14 N HA -0.210 4.534 4.740 0.006 0.000 0.193 14 N C 1.625 177.005 175.510 -0.216 0.000 1.030 14 N CA 1.869 54.750 53.050 -0.283 0.000 0.856 14 N CB -0.734 37.284 38.487 -0.781 0.000 1.023 14 N HN 0.591 nan 8.380 nan 0.000 0.424 15 K N 0.573 120.852 120.400 -0.202 0.000 2.281 15 K HA -0.135 4.189 4.320 0.006 0.000 0.203 15 K C 1.356 177.954 176.600 -0.004 0.000 1.046 15 K CA 1.312 57.539 56.287 -0.101 0.000 0.938 15 K CB -0.200 32.249 32.500 -0.086 0.000 0.737 15 K HN 0.257 nan 8.250 nan 0.000 0.458 16 Q N 0.482 120.281 119.800 -0.003 0.000 2.403 16 Q HA 0.223 4.567 4.340 0.006 0.000 0.203 16 Q C -0.260 175.784 176.000 0.074 0.000 0.932 16 Q CA 0.150 55.973 55.803 0.033 0.000 0.945 16 Q CB 0.242 28.975 28.738 -0.010 0.000 1.045 16 Q HN 0.382 nan 8.270 nan 0.000 0.511 17 I N 1.081 121.704 120.570 0.088 0.000 2.382 17 I HA 0.262 4.435 4.170 0.006 0.000 0.286 17 I C -0.004 176.177 176.117 0.107 0.000 1.002 17 I CA -0.567 60.794 61.300 0.102 0.000 1.135 17 I CB 1.680 39.745 38.000 0.109 0.000 1.288 17 I HN -0.062 nan 8.210 nan 0.000 0.448 18 T N 2.441 117.054 114.554 0.098 0.000 2.831 18 T HA 0.964 5.318 4.350 0.006 0.000 0.287 18 T C -0.588 174.052 174.700 -0.100 0.000 1.070 18 T CA -0.898 61.244 62.100 0.071 0.000 1.010 18 T CB 2.458 71.455 68.868 0.215 0.000 1.264 18 T HN 0.705 nan 8.240 nan 0.000 0.532 19 A N 0.167 122.814 122.820 -0.289 0.000 2.599 19 A HA 0.704 5.027 4.320 0.006 0.000 0.290 19 A C 1.006 177.880 177.584 -1.183 0.000 1.101 19 A CA -0.123 51.411 52.037 -0.838 0.000 0.674 19 A CB 0.722 19.139 19.000 -0.971 0.000 1.277 19 A HN 1.464 nan 8.150 nan 0.000 0.419 20 S N 0.002 114.614 115.700 -1.813 0.000 2.419 20 S HA 0.205 4.678 4.470 0.006 0.000 0.233 20 S C 0.824 175.161 174.600 -0.438 0.000 1.016 20 S CA 1.398 58.806 58.200 -1.319 0.000 0.974 20 S CB -0.727 61.736 63.200 -1.230 0.000 0.786 20 S HN 2.501 nan 8.310 nan 0.000 0.492 21 S N -0.775 114.812 115.700 -0.189 0.000 2.688 21 S HA 0.560 5.034 4.470 0.006 0.000 0.266 21 S C -1.549 173.218 174.600 0.278 0.000 1.061 21 S CA -0.927 57.248 58.200 -0.042 0.000 0.844 21 S CB 0.276 63.410 63.200 -0.110 0.000 1.103 21 S HN 1.015 nan 8.310 nan 0.000 0.471 22 Y N -1.154 119.244 120.300 0.163 0.000 2.581 22 Y HA 0.808 5.361 4.550 0.006 0.000 0.337 22 Y C -1.259 174.711 175.900 0.118 0.000 1.108 22 Y CA -1.578 56.645 58.100 0.206 0.000 1.033 22 Y CB 0.213 38.853 38.460 0.300 0.000 1.318 22 Y HN 0.918 nan 8.280 nan 0.000 0.459 23 Y N 2.332 122.720 120.300 0.148 0.000 2.301 23 Y HA 0.578 5.132 4.550 0.006 0.000 0.328 23 Y C -0.709 175.387 175.900 0.328 0.000 1.242 23 Y CA -0.874 57.279 58.100 0.088 0.000 1.323 23 Y CB 1.204 39.582 38.460 -0.137 0.000 1.266 23 Y HN 0.675 nan 8.280 nan 0.000 0.527 24 K N 3.619 123.754 120.400 -0.442 0.000 2.535 24 K HA 0.274 4.597 4.320 0.006 0.000 0.253 24 K C -0.946 175.416 176.600 -0.397 0.000 0.953 24 K CA -0.682 55.482 56.287 -0.206 0.000 0.863 24 K CB 1.457 33.884 32.500 -0.121 0.000 1.111 24 K HN 0.610 nan 8.250 nan 0.000 0.431 25 T N 2.151 116.770 114.554 0.109 0.000 2.902 25 T HA -0.052 4.301 4.350 0.006 0.000 0.301 25 T C 0.013 174.958 174.700 0.408 0.000 1.012 25 T CA 0.404 62.688 62.100 0.306 0.000 1.151 25 T CB 0.013 69.196 68.868 0.526 0.000 0.946 25 T HN 0.656 nan 8.240 nan 0.000 0.542 26 W N 1.428 122.800 121.300 0.120 0.000 3.572 26 W HA -0.245 4.419 4.660 0.006 0.000 0.298 26 W C 1.423 177.959 176.519 0.029 0.000 1.113 26 W CA 1.352 58.762 57.345 0.109 0.000 0.657 26 W CB -2.239 27.341 29.460 0.200 0.000 2.150 26 W HN 1.374 nan 8.180 nan 0.000 1.471 27 G N -1.024 107.864 108.800 0.146 0.000 2.184 27 G HA2 -0.315 3.649 3.960 0.006 0.000 0.264 27 G HA3 -0.315 3.649 3.960 0.006 0.000 0.264 27 G C 0.165 175.078 174.900 0.022 0.000 0.975 27 G CA 0.120 45.239 45.100 0.033 0.000 0.642 27 G HN 0.364 nan 8.290 nan 0.000 0.536 28 L N 1.273 122.525 121.223 0.048 0.000 2.281 28 L HA 0.375 4.718 4.340 0.006 0.000 0.285 28 L C 1.856 178.632 176.870 -0.157 0.000 1.074 28 L CA -0.194 54.590 54.840 -0.093 0.000 0.817 28 L CB 1.405 43.312 42.059 -0.253 0.000 1.168 28 L HN 0.090 nan 8.230 nan 0.000 0.434 29 S N 2.332 117.951 115.700 -0.135 0.000 2.387 29 S HA -0.244 4.230 4.470 0.006 0.000 0.230 29 S C 1.961 176.444 174.600 -0.195 0.000 1.035 29 S CA 1.595 59.736 58.200 -0.099 0.000 1.014 29 S CB -0.132 63.061 63.200 -0.013 0.000 0.836 29 S HN 0.836 nan 8.310 nan 0.000 0.466 30 A N 0.153 122.782 122.820 -0.319 0.000 2.121 30 A HA 0.109 4.433 4.320 0.006 0.000 0.218 30 A C 1.267 178.606 177.584 -0.408 0.000 1.154 30 A CA 0.723 52.540 52.037 -0.367 0.000 0.679 30 A CB -0.538 18.152 19.000 -0.516 0.000 0.795 30 A HN 0.604 nan 8.150 nan 0.000 0.458 31 F N 0.240 119.865 119.950 -0.542 0.000 2.750 31 F HA 0.177 4.708 4.527 0.006 0.000 0.297 31 F C 0.446 175.893 175.800 -0.588 0.000 1.138 31 F CA -0.724 56.730 58.000 -0.911 0.000 1.346 31 F CB 0.424 39.105 39.000 -0.532 0.000 0.965 31 F HN -0.033 nan 8.300 nan 0.000 0.514 32 S N 0.103 115.539 115.700 -0.439 0.000 2.549 32 S HA -0.006 4.468 4.470 0.006 0.000 0.279 32 S C -0.558 173.746 174.600 -0.493 0.000 1.321 32 S CA -0.337 57.565 58.200 -0.496 0.000 1.054 32 S CB 0.343 62.818 63.200 -1.209 0.000 0.899 32 S HN 0.296 nan 8.310 nan 0.000 0.497 33 W N 3.711 124.943 121.300 -0.114 0.000 1.738 33 W HA 0.377 5.040 4.660 0.006 0.000 0.399 33 W C -0.343 176.109 176.519 -0.112 0.000 0.744 33 W CA -1.020 56.386 57.345 0.101 0.000 1.695 33 W CB -0.863 28.721 29.460 0.207 0.000 1.820 33 W HN 0.545 nan 8.180 nan 0.000 0.262 34 F N 4.464 124.130 119.950 -0.473 0.000 2.629 34 F HA -0.083 4.448 4.527 0.006 0.000 0.369 34 F C -0.399 174.993 175.800 -0.679 0.000 1.125 34 F CA -1.251 56.056 58.000 -1.156 0.000 1.330 34 F CB 0.416 38.033 39.000 -2.306 0.000 1.071 34 F HN 0.102 nan 8.300 nan 0.000 0.595 35 P HA -0.228 nan 4.420 nan 0.000 0.218 35 P C 0.665 177.892 177.300 -0.122 0.000 1.148 35 P CA 1.709 64.679 63.100 -0.216 0.000 0.822 35 P CB -0.362 31.115 31.700 -0.372 0.000 0.784 36 Y N -3.834 116.417 120.300 -0.081 0.000 2.488 36 Y HA 0.131 4.685 4.550 0.006 0.000 0.319 36 Y C 1.249 177.267 175.900 0.198 0.000 1.212 36 Y CA -0.353 57.740 58.100 -0.012 0.000 1.273 36 Y CB -1.635 36.770 38.460 -0.091 0.000 1.074 36 Y HN -0.121 nan 8.280 nan 0.000 0.503 37 Y N 0.634 121.025 120.300 0.152 0.000 2.449 37 Y HA 0.484 5.037 4.550 0.006 0.000 0.254 37 Y C 1.590 177.610 175.900 0.201 0.000 1.140 37 Y CA -1.042 57.171 58.100 0.189 0.000 1.272 37 Y CB -0.228 38.335 38.460 0.172 0.000 1.114 37 Y HN 0.248 nan 8.280 nan 0.000 0.525 38 A N 1.392 124.427 122.820 0.358 0.000 2.900 38 A HA 0.200 4.523 4.320 0.006 0.000 0.246 38 A C 0.433 178.131 177.584 0.190 0.000 1.725 38 A CA -0.111 52.097 52.037 0.286 0.000 1.400 38 A CB -1.145 18.014 19.000 0.264 0.000 0.973 38 A HN 0.214 nan 8.150 nan 0.000 0.635 39 R N -0.143 120.466 120.500 0.183 0.000 2.445 39 R HA 0.434 4.777 4.340 0.006 0.000 0.308 39 R C -0.603 175.747 176.300 0.083 0.000 0.961 39 R CA -0.957 55.212 56.100 0.117 0.000 0.862 39 R CB 1.487 31.860 30.300 0.121 0.000 1.144 39 R HN 0.412 nan 8.270 nan 0.000 0.447 40 L N 4.058 125.299 121.223 0.030 0.000 2.640 40 L HA -0.141 4.203 4.340 0.006 0.000 0.280 40 L C -0.031 176.866 176.870 0.045 0.000 1.229 40 L CA 1.362 56.194 54.840 -0.013 0.000 0.919 40 L CB -0.109 41.878 42.059 -0.121 0.000 1.168 40 L HN 0.752 nan 8.230 nan 0.000 0.496 41 D N 1.298 121.757 120.400 0.097 0.000 3.041 41 D HA -0.244 4.400 4.640 0.006 0.000 0.220 41 D C 0.008 176.357 176.300 0.081 0.000 1.157 41 D CA 0.754 54.829 54.000 0.126 0.000 0.876 41 D CB -1.212 39.674 40.800 0.143 0.000 1.107 41 D HN 0.708 nan 8.370 nan 0.000 0.422 42 N N 1.285 120.032 118.700 0.079 0.000 2.483 42 N HA 0.091 4.834 4.740 0.006 0.000 0.264 42 N C -0.139 175.394 175.510 0.038 0.000 1.197 42 N CA 0.695 53.780 53.050 0.059 0.000 0.927 42 N CB 0.565 39.102 38.487 0.083 0.000 1.065 42 N HN 0.173 nan 8.380 nan 0.000 0.461 43 Q N 1.297 121.102 119.800 0.008 0.000 2.297 43 Q HA 0.760 5.104 4.340 0.006 0.000 0.269 43 Q C 0.081 176.051 176.000 -0.049 0.000 1.051 43 Q CA -0.966 54.831 55.803 -0.010 0.000 0.869 43 Q CB 1.903 30.638 28.738 -0.005 0.000 1.346 43 Q HN 0.828 nan 8.270 nan 0.000 0.457 44 G N 0.270 109.033 108.800 -0.062 0.000 2.331 44 G HA2 -0.123 3.841 3.960 0.006 0.000 0.402 44 G HA3 -0.123 3.841 3.960 0.006 0.000 0.402 44 G C -0.632 174.178 174.900 -0.150 0.000 1.275 44 G CA -0.741 44.300 45.100 -0.098 0.000 1.003 44 G HN 0.478 nan 8.290 nan 0.000 0.500 45 K N -0.912 119.363 120.400 -0.208 0.000 2.379 45 K HA 0.312 4.635 4.320 0.006 0.000 0.194 45 K C 0.009 176.007 176.600 -1.003 0.000 1.031 45 K CA 0.753 56.770 56.287 -0.450 0.000 1.037 45 K CB 0.281 32.529 32.500 -0.419 0.000 0.824 45 K HN 0.257 nan 8.250 nan 0.000 0.516 46 F N 1.708 121.280 119.950 -0.629 0.000 2.576 46 F HA 0.127 4.658 4.527 0.006 0.000 0.365 46 F C 0.232 175.617 175.800 -0.691 0.000 1.506 46 F CA -1.132 56.166 58.000 -1.171 0.000 1.113 46 F CB 0.287 38.649 39.000 -1.062 0.000 1.293 46 F HN -0.044 nan 8.300 nan 0.000 0.540 47 N N 1.202 119.758 118.700 -0.241 0.000 2.484 47 N HA 0.489 5.232 4.740 0.006 0.000 0.245 47 N C -0.148 175.488 175.510 0.211 0.000 1.184 47 N CA 0.297 53.317 53.050 -0.049 0.000 0.884 47 N CB 0.375 38.852 38.487 -0.017 0.000 1.182 47 N HN 0.306 nan 8.380 nan 0.000 0.493 48 A N -0.604 122.480 122.820 0.440 0.000 2.544 48 A HA 0.423 4.746 4.320 0.006 0.000 0.291 48 A C -2.306 175.693 177.584 0.691 0.000 1.055 48 A CA -1.088 51.269 52.037 0.533 0.000 0.651 48 A CB 0.128 19.386 19.000 0.429 0.000 1.296 48 A HN 0.314 nan 8.150 nan 0.000 0.431 49 W N 1.420 122.915 121.300 0.326 0.000 2.351 49 W HA 0.684 5.347 4.660 0.005 0.000 0.311 49 W C -0.767 175.848 176.519 0.160 0.000 1.168 49 W CA 0.243 57.731 57.345 0.238 0.000 1.200 49 W CB 1.423 30.950 29.460 0.112 0.000 1.221 49 W HN 0.626 nan 8.180 nan 0.000 0.519 50 T N 5.861 120.055 114.554 -0.601 0.000 2.841 50 T HA 0.617 4.971 4.350 0.006 0.000 0.285 50 T C -0.055 174.009 174.700 -1.060 0.000 0.991 50 T CA -0.482 61.081 62.100 -0.896 0.000 0.966 50 T CB 1.173 69.596 68.868 -0.741 0.000 0.962 50 T HN 0.630 nan 8.240 nan 0.000 0.438 51 A N 2.234 124.280 122.820 -1.290 0.000 2.466 51 A HA 0.199 4.522 4.320 0.006 0.000 0.238 51 A C 1.598 178.992 177.584 -0.317 0.000 1.074 51 A CA -0.152 51.462 52.037 -0.704 0.000 0.774 51 A CB 0.146 18.767 19.000 -0.632 0.000 1.015 51 A HN 1.002 nan 8.150 nan 0.000 0.498 52 Q N 0.074 119.808 119.800 -0.110 0.000 2.119 52 Q HA -0.068 4.276 4.340 0.006 0.000 0.201 52 Q C 0.676 176.638 176.000 -0.062 0.000 0.972 52 Q CA 1.707 57.499 55.803 -0.017 0.000 0.847 52 Q CB 0.064 28.757 28.738 -0.075 0.000 0.903 52 Q HN 0.826 nan 8.270 nan 0.000 0.433 53 T N -0.162 114.295 114.554 -0.162 0.000 2.903 53 T HA 0.304 4.658 4.350 0.006 0.000 0.299 53 T C -1.217 173.295 174.700 -0.312 0.000 1.093 53 T CA -0.977 61.015 62.100 -0.181 0.000 1.002 53 T CB 1.246 70.049 68.868 -0.108 0.000 1.127 53 T HN 0.141 nan 8.240 nan 0.000 0.488 54 N N 3.275 121.778 118.700 -0.328 0.000 3.034 54 N HA 0.255 4.998 4.740 0.006 0.000 0.265 54 N C -0.267 175.059 175.510 -0.308 0.000 1.166 54 N CA -0.157 52.557 53.050 -0.560 0.000 1.081 54 N CB 0.832 39.048 38.487 -0.452 0.000 1.378 54 N HN 0.677 nan 8.380 nan 0.000 0.520 55 S N -0.627 114.901 115.700 -0.286 0.000 2.739 55 S HA 0.663 5.137 4.470 0.006 0.000 0.306 55 S C 0.943 175.555 174.600 0.019 0.000 1.115 55 S CA -0.640 57.542 58.200 -0.030 0.000 0.985 55 S CB 1.915 65.107 63.200 -0.014 0.000 1.133 55 S HN 0.246 nan 8.310 nan 0.000 0.541 56 A N 0.668 123.595 122.820 0.178 0.000 2.218 56 A HA 0.244 4.568 4.320 0.006 0.000 0.209 56 A C 1.610 179.292 177.584 0.164 0.000 1.168 56 A CA 0.714 52.892 52.037 0.235 0.000 0.804 56 A CB -0.791 18.344 19.000 0.224 0.000 0.834 56 A HN 1.272 nan 8.150 nan 0.000 0.482 57 S N -0.379 115.394 115.700 0.120 0.000 2.575 57 S HA 0.208 4.682 4.470 0.006 0.000 0.237 57 S C 0.004 174.716 174.600 0.186 0.000 0.975 57 S CA -0.555 57.736 58.200 0.151 0.000 0.960 57 S CB 0.094 63.372 63.200 0.129 0.000 0.822 57 S HN 0.367 nan 8.310 nan 0.000 0.472 58 E N 2.398 122.662 120.200 0.107 0.000 2.371 58 E HA 0.347 4.700 4.350 0.006 0.000 0.257 58 E C -0.063 176.665 176.600 0.213 0.000 1.134 58 E CA -0.313 56.117 56.400 0.050 0.000 0.919 58 E CB 0.579 30.288 29.700 0.015 0.000 1.025 58 E HN 0.701 nan 8.360 nan 0.000 0.438 59 W N 0.314 121.686 121.300 0.120 0.000 3.275 59 W HA 0.458 5.122 4.660 0.006 0.000 0.306 59 W C -1.974 174.327 176.519 -0.362 0.000 1.259 59 W CA -0.870 56.441 57.345 -0.057 0.000 1.194 59 W CB 0.253 29.620 29.460 -0.156 0.000 1.375 59 W HN 0.325 nan 8.180 nan 0.000 0.564 60 L N 2.661 123.816 121.223 -0.113 0.000 2.325 60 L HA 0.445 4.789 4.340 0.006 0.000 0.281 60 L C -0.291 176.592 176.870 0.021 0.000 1.004 60 L CA -0.376 54.201 54.840 -0.438 0.000 0.823 60 L CB 1.833 43.526 42.059 -0.610 0.000 1.236 60 L HN 0.531 nan 8.230 nan 0.000 0.415 61 Q N 4.788 124.691 119.800 0.171 0.000 2.282 61 Q HA 0.639 4.983 4.340 0.006 0.000 0.260 61 Q C -1.543 174.564 176.000 0.178 0.000 0.964 61 Q CA -0.585 55.351 55.803 0.222 0.000 0.880 61 Q CB 1.592 30.538 28.738 0.348 0.000 1.286 61 Q HN 0.760 nan 8.270 nan 0.000 0.445 62 I N 3.140 123.824 120.570 0.189 0.000 2.418 62 I HA 0.198 4.372 4.170 0.006 0.000 0.287 62 I C -0.971 175.208 176.117 0.102 0.000 1.008 62 I CA -0.787 60.589 61.300 0.127 0.000 1.104 62 I CB 1.808 39.858 38.000 0.083 0.000 1.264 62 I HN 0.598 nan 8.210 nan 0.000 0.438 63 D N 7.057 127.459 120.400 0.003 0.000 2.456 63 D HA 0.232 4.876 4.640 0.006 0.000 0.219 63 D C 0.883 177.036 176.300 -0.246 0.000 1.126 63 D CA -0.202 53.615 54.000 -0.304 0.000 0.890 63 D CB 0.931 41.596 40.800 -0.225 0.000 1.025 63 D HN 0.457 nan 8.370 nan 0.000 0.511 64 L N 3.045 124.124 121.223 -0.240 0.000 2.551 64 L HA 0.009 4.352 4.340 0.006 0.000 0.230 64 L C 2.000 178.780 176.870 -0.149 0.000 1.163 64 L CA 0.956 55.712 54.840 -0.141 0.000 0.826 64 L CB -0.385 41.618 42.059 -0.093 0.000 0.943 64 L HN 0.775 nan 8.230 nan 0.000 0.452 65 G N -0.401 108.264 108.800 -0.226 0.000 2.284 65 G HA2 -0.311 3.653 3.960 0.006 0.000 0.247 65 G HA3 -0.311 3.653 3.960 0.006 0.000 0.247 65 G C 0.295 175.118 174.900 -0.128 0.000 1.012 65 G CA 0.290 45.297 45.100 -0.156 0.000 0.618 65 G HN 0.584 nan 8.290 nan 0.000 0.521 66 S N -1.300 114.325 115.700 -0.126 0.000 2.615 66 S HA 0.590 5.063 4.470 0.006 0.000 0.268 66 S C -1.036 173.532 174.600 -0.054 0.000 1.146 66 S CA -0.658 57.499 58.200 -0.071 0.000 0.818 66 S CB 1.440 64.615 63.200 -0.043 0.000 1.111 66 S HN 0.477 nan 8.310 nan 0.000 0.465 67 Q N 1.447 121.237 119.800 -0.016 0.000 2.274 67 Q HA 0.356 4.700 4.340 0.006 0.000 0.280 67 Q C -0.438 175.560 176.000 -0.004 0.000 1.047 67 Q CA 0.566 56.375 55.803 0.009 0.000 0.907 67 Q CB 0.378 29.131 28.738 0.026 0.000 1.171 67 Q HN 0.474 nan 8.270 nan 0.000 0.381 68 K N 2.297 122.696 120.400 -0.001 0.000 2.480 68 K HA 0.484 4.808 4.320 0.006 0.000 0.258 68 K C -0.612 175.964 176.600 -0.040 0.000 0.990 68 K CA -1.165 55.107 56.287 -0.024 0.000 0.857 68 K CB 1.462 33.940 32.500 -0.036 0.000 1.384 68 K HN 0.295 nan 8.250 nan 0.000 0.446 69 R N 0.519 120.980 120.500 -0.064 0.000 2.234 69 R HA 0.320 4.663 4.340 0.006 0.000 0.324 69 R C -0.503 175.692 176.300 -0.175 0.000 1.054 69 R CA -0.282 55.755 56.100 -0.104 0.000 0.912 69 R CB 0.544 30.798 30.300 -0.077 0.000 1.030 69 R HN 0.213 nan 8.270 nan 0.000 0.455 70 V N 3.227 122.941 119.914 -0.333 0.000 2.357 70 V HA 0.233 4.356 4.120 0.006 0.000 0.284 70 V C 0.945 176.778 176.094 -0.434 0.000 1.018 70 V CA -0.356 61.692 62.300 -0.421 0.000 0.841 70 V CB 1.272 32.728 31.823 -0.613 0.000 0.991 70 V HN 1.037 nan 8.190 nan 0.000 0.437 71 T N 0.758 115.122 114.554 -0.317 0.000 3.018 71 T HA 0.457 4.810 4.350 0.006 0.000 0.246 71 T C 0.772 175.038 174.700 -0.723 0.000 1.026 71 T CA 0.580 62.494 62.100 -0.309 0.000 1.081 71 T CB 0.795 69.539 68.868 -0.208 0.000 0.970 71 T HN 0.915 nan 8.240 nan 0.000 0.475 72 G N 0.328 108.622 108.800 -0.842 0.000 2.749 72 G HA2 0.693 4.656 3.960 0.006 0.000 0.300 72 G HA3 0.693 4.656 3.960 0.006 0.000 0.300 72 G C -2.165 172.293 174.900 -0.736 0.000 1.352 72 G CA -0.772 43.657 45.100 -1.118 0.000 0.789 72 G HN 0.515 nan 8.290 nan 0.000 0.509 73 I N -0.957 119.312 120.570 -0.502 0.000 2.908 73 I HA 0.664 4.837 4.170 0.006 0.000 0.300 73 I C -1.686 174.350 176.117 -0.136 0.000 1.385 73 I CA -1.280 59.886 61.300 -0.223 0.000 1.004 73 I CB 2.228 40.171 38.000 -0.094 0.000 1.309 73 I HN 0.470 nan 8.210 nan 0.000 0.449 74 I N 4.918 125.422 120.570 -0.110 0.000 2.582 74 I HA 0.527 4.701 4.170 0.006 0.000 0.292 74 I C -0.545 175.516 176.117 -0.093 0.000 1.066 74 I CA -0.456 60.786 61.300 -0.097 0.000 1.053 74 I CB 2.358 40.257 38.000 -0.169 0.000 1.241 74 I HN 0.625 nan 8.210 nan 0.000 0.421 75 T N 1.640 116.172 114.554 -0.036 0.000 2.883 75 T HA 0.735 5.089 4.350 0.006 0.000 0.296 75 T C -0.869 173.853 174.700 0.035 0.000 1.117 75 T CA -0.779 61.316 62.100 -0.008 0.000 1.006 75 T CB 2.535 71.415 68.868 0.021 0.000 1.191 75 T HN 0.646 nan 8.240 nan 0.000 0.508 76 Q N -0.573 119.268 119.800 0.068 0.000 2.511 76 Q HA 0.636 4.980 4.340 0.006 0.000 0.289 76 Q C 0.093 176.177 176.000 0.141 0.000 1.021 76 Q CA -1.262 54.605 55.803 0.106 0.000 0.785 76 Q CB 2.368 31.182 28.738 0.126 0.000 1.472 76 Q HN 0.995 nan 8.270 nan 0.000 0.411 77 G N 0.089 108.982 108.800 0.155 0.000 2.882 77 G HA2 0.842 4.806 3.960 0.006 0.000 0.164 77 G HA3 0.842 4.806 3.960 0.006 0.000 0.164 77 G C -1.042 173.954 174.900 0.161 0.000 1.429 77 G CA 0.025 45.253 45.100 0.213 0.000 1.059 77 G HN 0.702 nan 8.290 nan 0.000 0.581 78 A N -1.679 121.228 122.820 0.145 0.000 2.583 78 A HA 0.674 4.998 4.320 0.006 0.000 0.292 78 A C -0.768 176.872 177.584 0.093 0.000 1.045 78 A CA -0.611 51.504 52.037 0.129 0.000 0.672 78 A CB 0.987 20.093 19.000 0.177 0.000 1.283 78 A HN 0.665 nan 8.150 nan 0.000 0.419 79 R N 0.420 120.977 120.500 0.096 0.000 2.349 79 R HA 0.489 4.832 4.340 0.006 0.000 0.299 79 R C -1.372 174.969 176.300 0.067 0.000 1.027 79 R CA -0.214 55.928 56.100 0.070 0.000 0.958 79 R CB 0.832 31.164 30.300 0.054 0.000 1.047 79 R HN 0.671 nan 8.270 nan 0.000 0.468 80 D N 4.422 124.835 120.400 0.020 0.000 2.412 80 D HA 0.289 4.933 4.640 0.006 0.000 0.276 80 D C 0.492 176.812 176.300 0.035 0.000 1.196 80 D CA 0.684 54.684 54.000 0.000 0.000 0.905 80 D CB -0.117 40.565 40.800 -0.197 0.000 1.081 80 D HN 0.560 nan 8.370 nan 0.000 0.502 81 F N 0.804 120.765 119.950 0.019 0.000 2.183 81 F HA -0.294 4.237 4.527 0.006 0.000 0.318 81 F C 1.836 177.621 175.800 -0.024 0.000 1.131 81 F CA 0.634 58.633 58.000 -0.002 0.000 0.912 81 F CB -1.670 37.351 39.000 0.036 0.000 4.134 81 F HN 0.448 nan 8.300 nan 0.000 0.137 82 G N 0.413 109.171 108.800 -0.070 0.000 3.210 82 G HA2 0.422 4.386 3.960 0.006 0.000 0.220 82 G HA3 0.422 4.386 3.960 0.006 0.000 0.220 82 G C 0.019 174.723 174.900 -0.327 0.000 1.200 82 G CA 1.236 46.224 45.100 -0.188 0.000 0.834 82 G HN 1.427 nan 8.290 nan 0.000 0.524 83 H N -0.481 118.595 119.070 0.010 0.000 2.806 83 H HA 0.318 4.878 4.556 0.006 0.000 0.367 83 H C -0.299 175.044 175.328 0.023 0.000 1.136 83 H CA -0.949 55.108 56.048 0.015 0.000 1.178 83 H CB 2.290 32.041 29.762 -0.019 0.000 1.718 83 H HN 0.177 nan 8.280 nan 0.000 0.540 84 I N 0.674 121.391 120.570 0.246 0.000 2.440 84 I HA 0.467 4.641 4.170 0.006 0.000 0.294 84 I C -0.843 175.398 176.117 0.207 0.000 0.995 84 I CA -0.447 60.969 61.300 0.193 0.000 1.306 84 I CB 1.089 39.203 38.000 0.190 0.000 1.407 84 I HN 0.414 nan 8.210 nan 0.000 0.501 85 Q N 6.004 125.880 119.800 0.127 0.000 2.359 85 Q HA 0.632 4.976 4.340 0.006 0.000 0.274 85 Q C -1.759 174.310 176.000 0.116 0.000 1.074 85 Q CA -0.744 55.069 55.803 0.016 0.000 0.810 85 Q CB 2.632 31.277 28.738 -0.155 0.000 1.342 85 Q HN 0.785 nan 8.270 nan 0.000 0.427 86 Y N -3.083 117.277 120.300 0.100 0.000 2.732 86 Y HA 0.530 5.084 4.550 0.006 0.000 0.342 86 Y C -1.847 174.162 175.900 0.181 0.000 1.203 86 Y CA -1.342 56.819 58.100 0.102 0.000 1.092 86 Y CB 0.304 38.814 38.460 0.084 0.000 1.345 86 Y HN 0.325 nan 8.280 nan 0.000 0.458 87 V N 2.704 122.887 119.914 0.447 0.000 2.406 87 V HA 0.565 4.689 4.120 0.006 0.000 0.272 87 V C 0.881 177.315 176.094 0.567 0.000 1.043 87 V CA 0.365 62.933 62.300 0.446 0.000 0.915 87 V CB 0.617 32.669 31.823 0.382 0.000 0.988 87 V HN 1.122 nan 8.190 nan 0.000 0.466 88 A N 4.375 127.489 122.820 0.490 0.000 1.975 88 A HA 0.664 4.988 4.320 0.006 0.000 0.215 88 A C 1.047 178.807 177.584 0.294 0.000 1.170 88 A CA 1.020 53.309 52.037 0.419 0.000 0.656 88 A CB 0.120 19.315 19.000 0.325 0.000 0.821 88 A HN 1.119 nan 8.150 nan 0.000 0.449 89 A N -1.364 121.637 122.820 0.301 0.000 2.572 89 A HA 0.731 5.055 4.320 0.006 0.000 0.295 89 A C -0.891 176.892 177.584 0.331 0.000 1.072 89 A CA -0.392 51.763 52.037 0.196 0.000 0.691 89 A CB 0.801 19.871 19.000 0.117 0.000 1.291 89 A HN 1.242 nan 8.150 nan 0.000 0.404 90 Y N -1.409 119.067 120.300 0.293 0.000 2.677 90 Y HA 0.798 5.352 4.550 0.007 0.000 0.334 90 Y C -0.728 175.406 175.900 0.388 0.000 1.196 90 Y CA -1.205 57.077 58.100 0.303 0.000 1.059 90 Y CB 0.815 39.440 38.460 0.274 0.000 1.315 90 Y HN 0.726 nan 8.280 nan 0.000 0.455 91 R N 0.846 121.677 120.500 0.552 0.000 2.758 91 R HA 0.858 5.202 4.340 0.006 0.000 0.265 91 R C -1.593 175.034 176.300 0.545 0.000 1.016 91 R CA -1.384 55.021 56.100 0.509 0.000 1.040 91 R CB 2.386 32.859 30.300 0.288 0.000 1.152 91 R HN 0.539 nan 8.270 nan 0.000 0.503 92 V N 1.136 121.346 119.914 0.494 0.000 2.531 92 V HA 0.620 4.744 4.120 0.006 0.000 0.301 92 V C -0.658 175.562 176.094 0.210 0.000 1.034 92 V CA -0.687 61.796 62.300 0.306 0.000 0.865 92 V CB 1.631 33.556 31.823 0.169 0.000 0.995 92 V HN 0.921 nan 8.190 nan 0.000 0.424 93 A N 5.016 127.901 122.820 0.109 0.000 2.355 93 A HA 1.023 5.347 4.320 0.006 0.000 0.324 93 A C -1.279 176.446 177.584 0.235 0.000 1.117 93 A CA -0.525 51.526 52.037 0.023 0.000 0.785 93 A CB 1.528 20.440 19.000 -0.146 0.000 1.254 93 A HN 1.273 nan 8.150 nan 0.000 0.453 94 Y N -1.020 119.415 120.300 0.225 0.000 2.571 94 Y HA 0.838 5.391 4.550 0.005 0.000 0.341 94 Y C -0.061 175.921 175.900 0.136 0.000 1.076 94 Y CA -0.657 57.595 58.100 0.253 0.000 1.029 94 Y CB 0.874 39.227 38.460 -0.178 0.000 1.308 94 Y HN 1.230 nan 8.280 nan 0.000 0.461 95 G N 0.614 109.536 108.800 0.203 0.000 2.682 95 G HA2 0.374 4.338 3.960 0.006 0.000 0.303 95 G HA3 0.374 4.338 3.960 0.006 0.000 0.303 95 G C -1.166 173.752 174.900 0.031 0.000 1.341 95 G CA -0.599 44.431 45.100 -0.117 0.000 0.784 95 G HN 0.544 nan 8.290 nan 0.000 0.497 96 D N -0.662 119.709 120.400 -0.048 0.000 2.463 96 D HA 0.058 4.702 4.640 0.006 0.000 0.237 96 D C 1.398 177.765 176.300 0.112 0.000 1.013 96 D CA 1.285 55.340 54.000 0.092 0.000 0.910 96 D CB 0.472 41.297 40.800 0.042 0.000 1.080 96 D HN 0.483 nan 8.370 nan 0.000 0.498 97 D N -0.361 119.909 120.400 -0.217 0.000 2.327 97 D HA 0.163 4.806 4.640 0.006 0.000 0.205 97 D C 1.518 177.211 176.300 -1.012 0.000 0.989 97 D CA 0.816 54.596 54.000 -0.367 0.000 0.873 97 D CB -0.029 40.594 40.800 -0.296 0.000 0.955 97 D HN 0.173 nan 8.370 nan 0.000 0.515 98 G N -0.433 107.538 108.800 -1.382 0.000 2.130 98 G HA2 -0.229 3.735 3.960 0.006 0.000 0.216 98 G HA3 -0.229 3.735 3.960 0.006 0.000 0.216 98 G C 0.581 174.970 174.900 -0.852 0.000 0.999 98 G CA 0.334 44.449 45.100 -1.641 0.000 0.686 98 G HN 0.607 nan 8.290 nan 0.000 0.515 99 V N -1.171 118.232 119.914 -0.852 0.000 3.245 99 V HA 0.422 4.545 4.120 0.006 0.000 0.246 99 V C 0.895 176.702 176.094 -0.478 0.000 1.487 99 V CA 1.962 64.014 62.300 -0.414 0.000 1.154 99 V CB 0.914 32.577 31.823 -0.268 0.000 0.971 99 V HN 0.364 nan 8.190 nan 0.000 0.443 100 T N 1.462 115.592 114.554 -0.708 0.000 2.794 100 T HA 0.532 4.886 4.350 0.006 0.000 0.280 100 T C -1.332 172.912 174.700 -0.759 0.000 0.987 100 T CA 0.027 61.832 62.100 -0.492 0.000 0.993 100 T CB 0.801 69.481 68.868 -0.313 0.000 0.939 100 T HN 0.453 nan 8.240 nan 0.000 0.449 101 W N 0.991 122.180 121.300 -0.185 0.000 2.864 101 W HA 0.536 5.199 4.660 0.005 0.000 0.343 101 W C -0.226 176.115 176.519 -0.297 0.000 1.109 101 W CA -0.840 56.364 57.345 -0.235 0.000 1.192 101 W CB 1.445 30.765 29.460 -0.234 0.000 1.426 101 W HN 0.341 nan 8.180 nan 0.000 0.529 102 T N 2.587 116.993 114.554 -0.248 0.000 2.809 102 T HA 0.204 4.558 4.350 0.006 0.000 0.296 102 T C -0.491 173.882 174.700 -0.545 0.000 1.015 102 T CA -0.789 61.022 62.100 -0.482 0.000 0.954 102 T CB 0.800 69.177 68.868 -0.818 0.000 0.950 102 T HN 0.126 nan 8.240 nan 0.000 0.450 103 E N 2.362 122.407 120.200 -0.259 0.000 2.366 103 E HA 0.036 4.390 4.350 0.006 0.000 0.266 103 E C -0.225 176.299 176.600 -0.127 0.000 1.015 103 E CA -0.152 56.166 56.400 -0.137 0.000 0.906 103 E CB 0.445 30.109 29.700 -0.059 0.000 0.979 103 E HN 0.610 nan 8.360 nan 0.000 0.443 104 Y N 3.131 123.380 120.300 -0.086 0.000 2.712 104 Y HA -0.037 4.516 4.550 0.005 0.000 0.333 104 Y C 0.257 176.179 175.900 0.037 0.000 1.225 104 Y CA 0.896 59.023 58.100 0.044 0.000 1.499 104 Y CB 0.521 39.072 38.460 0.151 0.000 1.288 104 Y HN 0.344 nan 8.280 nan 0.000 0.575 105 K N 4.706 124.568 120.400 -0.896 0.000 2.498 105 K HA 0.242 4.566 4.320 0.006 0.000 0.254 105 K C -1.479 174.663 176.600 -0.764 0.000 0.933 105 K CA -0.896 55.047 56.287 -0.573 0.000 0.806 105 K CB 1.165 33.487 32.500 -0.296 0.000 1.301 105 K HN 0.657 nan 8.250 nan 0.000 0.432 106 D N 3.541 123.729 120.400 -0.353 0.000 2.357 106 D HA 0.045 4.689 4.640 0.006 0.000 0.242 106 D C -1.334 174.908 176.300 -0.097 0.000 1.153 106 D CA -1.537 52.383 54.000 -0.133 0.000 0.918 106 D CB 1.105 41.905 40.800 0.001 0.000 1.181 106 D HN 0.372 nan 8.370 nan 0.000 0.435 107 P HA -0.167 nan 4.420 nan 0.000 0.219 107 P C 1.097 178.391 177.300 -0.010 0.000 1.144 107 P CA 0.999 64.102 63.100 0.004 0.000 0.806 107 P CB 0.239 31.967 31.700 0.048 0.000 0.771 108 G N 0.515 109.307 108.800 -0.013 0.000 2.887 108 G HA2 0.185 4.149 3.960 0.006 0.000 0.189 108 G HA3 0.185 4.149 3.960 0.006 0.000 0.189 108 G C 0.505 175.387 174.900 -0.030 0.000 1.467 108 G CA 1.525 46.616 45.100 -0.016 0.000 0.818 108 G HN 0.684 nan 8.290 nan 0.000 0.641 109 A N -4.162 118.633 122.820 -0.042 0.000 2.396 109 A HA 0.608 4.932 4.320 0.006 0.000 0.291 109 A C 1.070 178.626 177.584 -0.047 0.000 1.021 109 A CA 1.014 53.024 52.037 -0.046 0.000 0.563 109 A CB -0.520 18.462 19.000 -0.030 0.000 1.507 109 A HN 2.424 nan 8.150 nan 0.000 0.646 110 S N -1.286 114.390 115.700 -0.041 0.000 4.159 110 S HA -0.236 4.237 4.470 0.006 0.000 0.541 110 S C 0.156 174.730 174.600 -0.042 0.000 1.865 110 S CA 1.901 60.079 58.200 -0.036 0.000 4.249 110 S CB -1.753 61.429 63.200 -0.029 0.000 0.215 110 S HN 1.985 nan 8.310 nan 0.000 0.455 111 E N 3.207 123.381 120.200 -0.043 0.000 2.248 111 E HA 0.648 5.002 4.350 0.006 0.000 0.272 111 E C 0.146 176.712 176.600 -0.058 0.000 1.008 111 E CA 0.068 56.443 56.400 -0.042 0.000 0.856 111 E CB 1.556 31.237 29.700 -0.032 0.000 1.120 111 E HN 0.868 nan 8.360 nan 0.000 0.397 112 S N 0.968 116.641 115.700 -0.045 0.000 2.572 112 S HA 0.113 4.587 4.470 0.006 0.000 0.279 112 S C 0.307 174.882 174.600 -0.042 0.000 1.341 112 S CA -0.723 57.453 58.200 -0.041 0.000 1.043 112 S CB 0.700 63.900 63.200 0.001 0.000 0.887 112 S HN 0.333 nan 8.310 nan 0.000 0.516 113 K N 1.684 122.052 120.400 -0.054 0.000 2.412 113 K HA 0.220 4.543 4.320 0.006 0.000 0.281 113 K C -0.867 175.599 176.600 -0.223 0.000 1.027 113 K CA 0.173 56.343 56.287 -0.196 0.000 0.989 113 K CB -0.171 32.139 32.500 -0.317 0.000 0.935 113 K HN 0.694 nan 8.250 nan 0.000 0.475 114 I N 6.753 127.186 120.570 -0.228 0.000 2.337 114 I HA 0.188 4.362 4.170 0.006 0.000 0.285 114 I C -0.487 175.496 176.117 -0.224 0.000 1.041 114 I CA -0.816 60.415 61.300 -0.116 0.000 1.199 114 I CB 0.213 38.187 38.000 -0.042 0.000 1.370 114 I HN 0.486 nan 8.210 nan 0.000 0.470 115 F N 7.743 127.564 119.950 -0.215 0.000 2.459 115 F HA 0.251 4.782 4.527 0.007 0.000 0.346 115 F C -1.666 173.921 175.800 -0.354 0.000 1.128 115 F CA -2.007 55.791 58.000 -0.336 0.000 1.268 115 F CB 0.028 38.660 39.000 -0.612 0.000 1.161 115 F HN 0.286 nan 8.300 nan 0.000 0.583 116 P HA 0.197 nan 4.420 nan 0.000 0.282 116 P C -0.140 177.202 177.300 0.070 0.000 1.262 116 P CA -0.042 63.078 63.100 0.034 0.000 0.773 116 P CB 1.352 33.086 31.700 0.056 0.000 0.879 117 G N 3.708 112.587 108.800 0.131 0.000 3.075 117 G HA2 0.190 4.154 3.960 0.006 0.000 0.156 117 G HA3 0.190 4.154 3.960 0.006 0.000 0.156 117 G C 0.050 175.055 174.900 0.175 0.000 1.403 117 G CA -0.443 44.825 45.100 0.280 0.000 1.033 117 G HN 0.446 nan 8.290 nan 0.000 0.589 118 N N -0.109 118.684 118.700 0.154 0.000 2.434 118 N HA 0.381 5.125 4.740 0.006 0.000 0.266 118 N C 0.548 175.803 175.510 -0.425 0.000 1.223 118 N CA -0.044 52.943 53.050 -0.105 0.000 0.972 118 N CB 1.579 39.988 38.487 -0.129 0.000 1.207 118 N HN 0.383 nan 8.380 nan 0.000 0.525 119 M N -2.303 116.909 119.600 -0.647 0.000 2.268 119 M HA 0.345 4.829 4.480 0.006 0.000 0.355 119 M C -1.017 174.790 176.300 -0.822 0.000 0.938 119 M CA -0.317 54.574 55.300 -0.681 0.000 1.025 119 M CB -0.020 32.441 32.600 -0.232 0.000 1.773 119 M HN 0.354 nan 8.290 nan 0.000 0.613 120 D N -1.182 118.677 120.400 -0.901 0.000 2.946 120 D HA 0.272 4.916 4.640 0.006 0.000 0.337 120 D C 0.001 176.177 176.300 -0.207 0.000 1.332 120 D CA -0.336 53.418 54.000 -0.411 0.000 0.935 120 D CB -0.204 40.488 40.800 -0.180 0.000 1.440 120 D HN 0.028 nan 8.370 nan 0.000 0.540 121 N N -0.613 118.086 118.700 -0.002 0.000 2.395 121 N HA -0.011 4.733 4.740 0.006 0.000 0.175 121 N C 0.156 175.702 175.510 0.061 0.000 1.029 121 N CA 0.487 53.585 53.050 0.080 0.000 0.897 121 N CB -0.185 38.361 38.487 0.097 0.000 0.991 121 N HN 0.312 nan 8.380 nan 0.000 0.441 122 N N 0.076 118.792 118.700 0.027 0.000 2.317 122 N HA 0.079 4.822 4.740 0.006 0.000 0.199 122 N C -0.299 175.242 175.510 0.051 0.000 1.145 122 N CA -0.027 53.051 53.050 0.047 0.000 0.882 122 N CB 0.563 39.063 38.487 0.021 0.000 1.113 122 N HN -0.002 nan 8.380 nan 0.000 0.486 123 S N 0.805 116.507 115.700 0.002 0.000 2.560 123 S HA 0.064 4.538 4.470 0.006 0.000 0.284 123 S C 0.074 174.748 174.600 0.123 0.000 1.327 123 S CA -0.034 58.166 58.200 0.000 0.000 1.055 123 S CB 0.314 63.491 63.200 -0.039 0.000 0.868 123 S HN 0.218 nan 8.310 nan 0.000 0.506 124 H N 1.343 120.406 119.070 -0.012 0.000 2.582 124 H HA 0.295 4.854 4.556 0.006 0.000 0.345 124 H C 0.113 175.444 175.328 0.005 0.000 1.104 124 H CA -0.513 55.536 56.048 0.001 0.000 1.390 124 H CB 0.737 30.500 29.762 0.000 0.000 1.461 124 H HN 0.196 nan 8.280 nan 0.000 0.551 125 K N 3.144 123.619 120.400 0.125 0.000 2.483 125 K HA 0.191 4.515 4.320 0.006 0.000 0.256 125 K C -1.194 175.453 176.600 0.079 0.000 0.961 125 K CA -0.729 55.617 56.287 0.098 0.000 0.873 125 K CB 0.857 33.426 32.500 0.115 0.000 1.107 125 K HN 0.486 nan 8.250 nan 0.000 0.432 126 K N 3.771 124.206 120.400 0.059 0.000 2.206 126 K HA 0.410 4.733 4.320 0.006 0.000 0.264 126 K C -0.957 175.657 176.600 0.022 0.000 0.967 126 K CA -0.609 55.687 56.287 0.014 0.000 0.844 126 K CB 0.721 33.218 32.500 -0.004 0.000 1.099 126 K HN 0.602 nan 8.250 nan 0.000 0.441 127 N N 4.761 123.453 118.700 -0.013 0.000 2.314 127 N HA 0.354 5.098 4.740 0.006 0.000 0.294 127 N C -1.044 174.367 175.510 -0.165 0.000 1.029 127 N CA -0.550 52.514 53.050 0.022 0.000 0.845 127 N CB 1.479 40.070 38.487 0.173 0.000 1.321 127 N HN 0.454 nan 8.380 nan 0.000 0.481 128 I N 3.154 123.672 120.570 -0.086 0.000 2.330 128 I HA 0.328 4.502 4.170 0.006 0.000 0.289 128 I C 0.316 176.436 176.117 0.004 0.000 1.001 128 I CA -0.595 60.591 61.300 -0.190 0.000 1.193 128 I CB -0.129 37.818 38.000 -0.087 0.000 1.345 128 I HN 0.337 nan 8.210 nan 0.000 0.461 129 F N 4.820 124.788 119.950 0.031 0.000 2.608 129 F HA -0.012 4.518 4.527 0.004 0.000 0.380 129 F C 1.736 177.638 175.800 0.170 0.000 1.083 129 F CA -0.157 57.892 58.000 0.081 0.000 1.266 129 F CB 0.746 39.716 39.000 -0.050 0.000 1.076 129 F HN 0.554 nan 8.300 nan 0.000 0.574 130 E N 1.028 121.512 120.200 0.473 0.000 2.077 130 E HA -0.115 4.238 4.350 0.006 0.000 0.193 130 E C 0.209 176.997 176.600 0.312 0.000 0.989 130 E CA 1.145 57.739 56.400 0.322 0.000 0.800 130 E CB 0.083 29.955 29.700 0.287 0.000 0.746 130 E HN 0.493 nan 8.360 nan 0.000 0.452 131 T N 3.268 118.091 114.554 0.448 0.000 2.893 131 T HA 0.220 4.574 4.350 0.006 0.000 0.324 131 T C -2.424 172.552 174.700 0.459 0.000 1.082 131 T CA -1.405 60.914 62.100 0.364 0.000 0.983 131 T CB 1.585 70.626 68.868 0.288 0.000 1.005 131 T HN 0.030 nan 8.240 nan 0.000 0.475 132 P HA 0.315 nan 4.420 nan 0.000 0.271 132 P C -0.804 176.596 177.300 0.167 0.000 1.233 132 P CA -0.317 62.888 63.100 0.176 0.000 0.789 132 P CB 0.543 32.267 31.700 0.040 0.000 0.951 133 F N -2.365 117.602 119.950 0.028 0.000 2.664 133 F HA 0.673 5.203 4.527 0.005 0.000 0.317 133 F C -0.822 174.893 175.800 -0.141 0.000 1.108 133 F CA -1.498 56.416 58.000 -0.144 0.000 0.957 133 F CB 1.348 40.026 39.000 -0.538 0.000 1.365 133 F HN 0.279 nan 8.300 nan 0.000 0.475 134 Q N 1.328 121.219 119.800 0.152 0.000 2.340 134 Q HA 0.818 5.161 4.340 0.006 0.000 0.268 134 Q C -1.437 174.683 176.000 0.200 0.000 1.031 134 Q CA -0.740 55.125 55.803 0.103 0.000 0.804 134 Q CB 2.073 30.851 28.738 0.067 0.000 1.286 134 Q HN 1.233 nan 8.270 nan 0.000 0.448 135 A N 3.103 126.038 122.820 0.192 0.000 2.511 135 A HA 0.470 4.794 4.320 0.006 0.000 0.293 135 A C -0.910 176.762 177.584 0.147 0.000 1.098 135 A CA -0.558 51.619 52.037 0.232 0.000 0.643 135 A CB 1.193 20.430 19.000 0.394 0.000 1.302 135 A HN 0.832 nan 8.150 nan 0.000 0.446 136 R N -1.262 119.319 120.500 0.134 0.000 2.310 136 R HA 0.366 4.709 4.340 0.006 0.000 0.199 136 R C -0.987 175.186 176.300 -0.211 0.000 0.891 136 R CA 0.441 56.499 56.100 -0.071 0.000 1.060 136 R CB 0.242 30.461 30.300 -0.135 0.000 1.188 136 R HN 0.535 nan 8.270 nan 0.000 0.607 137 F N 1.351 121.379 119.950 0.129 0.000 2.426 137 F HA 0.431 4.961 4.527 0.006 0.000 0.348 137 F C -0.479 175.583 175.800 0.436 0.000 1.124 137 F CA -0.836 57.298 58.000 0.225 0.000 1.008 137 F CB 2.107 41.162 39.000 0.093 0.000 1.139 137 F HN -0.327 nan 8.300 nan 0.000 0.452 138 V N 4.401 124.636 119.914 0.535 0.000 2.540 138 V HA 0.581 4.705 4.120 0.006 0.000 0.302 138 V C -0.291 175.981 176.094 0.297 0.000 1.035 138 V CA -0.971 61.611 62.300 0.469 0.000 0.873 138 V CB 2.107 34.147 31.823 0.361 0.000 0.992 138 V HN 0.672 nan 8.190 nan 0.000 0.428 139 R N 3.759 124.345 120.500 0.143 0.000 2.599 139 R HA 0.698 5.042 4.340 0.006 0.000 0.295 139 R C -1.303 175.003 176.300 0.010 0.000 0.963 139 R CA -0.731 55.323 56.100 -0.076 0.000 0.883 139 R CB 2.463 32.429 30.300 -0.557 0.000 1.171 139 R HN 0.602 nan 8.270 nan 0.000 0.450 140 I N 2.738 123.324 120.570 0.027 0.000 2.354 140 I HA 0.219 4.392 4.170 0.006 0.000 0.292 140 I C -0.268 175.931 176.117 0.137 0.000 0.989 140 I CA -0.475 60.851 61.300 0.042 0.000 1.188 140 I CB 1.778 39.730 38.000 -0.079 0.000 1.342 140 I HN 0.370 nan 8.210 nan 0.000 0.457 141 Q N 7.999 127.931 119.800 0.221 0.000 2.456 141 Q HA 0.315 4.659 4.340 0.006 0.000 0.252 141 Q C -2.429 173.778 176.000 0.345 0.000 1.042 141 Q CA -1.947 54.011 55.803 0.259 0.000 0.766 141 Q CB 1.331 30.184 28.738 0.193 0.000 1.196 141 Q HN 0.337 nan 8.270 nan 0.000 0.504 142 P HA -0.077 nan 4.420 nan 0.000 0.263 142 P C 0.005 177.560 177.300 0.425 0.000 1.195 142 P CA 0.217 63.560 63.100 0.404 0.000 0.762 142 P CB 1.486 33.370 31.700 0.307 0.000 0.799 143 V N 2.636 122.809 119.914 0.432 0.000 2.788 143 V HA 0.245 4.368 4.120 0.006 0.000 0.241 143 V C 1.074 177.348 176.094 0.299 0.000 1.083 143 V CA 1.521 64.025 62.300 0.339 0.000 1.103 143 V CB -0.230 31.726 31.823 0.221 0.000 0.800 143 V HN 0.703 nan 8.190 nan 0.000 0.476 144 A N -0.101 122.882 122.820 0.271 0.000 2.475 144 A HA 0.726 5.050 4.320 0.006 0.000 0.301 144 A C -1.625 176.075 177.584 0.193 0.000 1.059 144 A CA -0.527 51.497 52.037 -0.021 0.000 0.710 144 A CB 1.342 20.296 19.000 -0.077 0.000 1.288 144 A HN 0.493 nan 8.150 nan 0.000 0.408 145 W N -0.279 121.022 121.300 0.002 0.000 3.075 145 W HA 0.724 5.388 4.660 0.006 0.000 0.334 145 W C -1.011 175.400 176.519 -0.180 0.000 1.243 145 W CA -0.785 56.517 57.345 -0.072 0.000 1.170 145 W CB 0.681 30.079 29.460 -0.104 0.000 1.452 145 W HN 0.849 nan 8.180 nan 0.000 0.572 146 H N 2.604 121.498 119.070 -0.293 0.000 2.581 146 H HA 0.328 4.887 4.556 0.006 0.000 0.308 146 H C 0.762 175.926 175.328 -0.275 0.000 1.040 146 H CA 0.620 56.382 56.048 -0.477 0.000 1.231 146 H CB 0.356 29.417 29.762 -1.167 0.000 1.396 146 H HN 0.607 nan 8.280 nan 0.000 0.467 147 N N 2.691 121.156 118.700 -0.392 0.000 2.124 147 N HA -0.264 4.480 4.740 0.006 0.000 0.216 147 N C -0.502 174.930 175.510 -0.131 0.000 0.473 147 N CA 2.005 54.875 53.050 -0.300 0.000 4.165 147 N CB -0.444 37.812 38.487 -0.386 0.000 0.769 147 N HN 0.667 nan 8.380 nan 0.000 0.240 148 R N -0.107 120.299 120.500 -0.156 0.000 2.680 148 R HA 0.490 4.833 4.340 0.006 0.000 0.269 148 R C -0.631 175.405 176.300 -0.440 0.000 1.026 148 R CA -0.714 55.164 56.100 -0.371 0.000 0.889 148 R CB 1.516 31.507 30.300 -0.515 0.000 1.241 148 R HN 0.062 nan 8.270 nan 0.000 0.463 149 I N 2.208 122.332 120.570 -0.744 0.000 2.406 149 I HA 0.092 4.266 4.170 0.006 0.000 0.293 149 I C -0.234 175.516 176.117 -0.613 0.000 1.101 149 I CA 0.841 61.755 61.300 -0.643 0.000 1.334 149 I CB 0.593 38.093 38.000 -0.833 0.000 1.421 149 I HN 0.363 nan 8.210 nan 0.000 0.513 150 T N 7.406 121.762 114.554 -0.331 0.000 2.921 150 T HA 0.690 5.043 4.350 0.006 0.000 0.297 150 T C -0.415 174.293 174.700 0.014 0.000 1.013 150 T CA -0.522 61.427 62.100 -0.251 0.000 0.990 150 T CB 1.803 70.534 68.868 -0.227 0.000 1.023 150 T HN 0.260 nan 8.240 nan 0.000 0.447 151 L N 2.266 123.575 121.223 0.144 0.000 2.415 151 L HA 0.700 5.044 4.340 0.006 0.000 0.256 151 L C -0.511 176.513 176.870 0.256 0.000 1.010 151 L CA -1.003 53.981 54.840 0.240 0.000 0.826 151 L CB 2.667 44.925 42.059 0.332 0.000 1.405 151 L HN 0.369 nan 8.230 nan 0.000 0.410 152 R N 1.043 121.651 120.500 0.179 0.000 2.533 152 R HA 0.742 5.086 4.340 0.006 0.000 0.288 152 R C -1.597 174.747 176.300 0.073 0.000 1.039 152 R CA -0.538 55.651 56.100 0.149 0.000 0.909 152 R CB 2.630 33.010 30.300 0.135 0.000 1.195 152 R HN 0.291 nan 8.270 nan 0.000 0.438 153 V N 1.532 121.479 119.914 0.055 0.000 3.074 153 V HA 0.572 4.695 4.120 0.006 0.000 0.314 153 V C -0.850 175.228 176.094 -0.027 0.000 1.117 153 V CA -0.818 61.479 62.300 -0.005 0.000 1.014 153 V CB 2.382 34.204 31.823 -0.003 0.000 1.057 153 V HN 0.675 nan 8.190 nan 0.000 0.438 154 E N 1.313 121.476 120.200 -0.062 0.000 2.311 154 E HA 0.540 4.893 4.350 0.006 0.000 0.281 154 E C -1.975 174.581 176.600 -0.073 0.000 0.905 154 E CA -0.308 56.052 56.400 -0.066 0.000 0.778 154 E CB 1.478 31.117 29.700 -0.101 0.000 1.240 154 E HN 0.591 nan 8.360 nan 0.000 0.410 155 L N 4.546 125.737 121.223 -0.054 0.000 2.322 155 L HA 0.579 4.923 4.340 0.006 0.000 0.279 155 L C -0.322 176.492 176.870 -0.093 0.000 1.036 155 L CA -0.978 53.825 54.840 -0.063 0.000 0.807 155 L CB 0.955 43.005 42.059 -0.015 0.000 1.226 155 L HN 0.486 nan 8.230 nan 0.000 0.433 156 L N 1.894 123.029 121.223 -0.146 0.000 2.334 156 L HA 0.927 5.271 4.340 0.006 0.000 0.273 156 L C 0.447 177.218 176.870 -0.165 0.000 1.013 156 L CA -0.357 54.391 54.840 -0.154 0.000 0.816 156 L CB 1.757 43.702 42.059 -0.190 0.000 1.278 156 L HN 0.815 nan 8.230 nan 0.000 0.431 157 G N 0.197 108.919 108.800 -0.128 0.000 2.404 157 G HA2 0.404 4.368 3.960 0.006 0.000 0.253 157 G HA3 0.404 4.368 3.960 0.006 0.000 0.253 157 G C -1.402 173.447 174.900 -0.085 0.000 1.253 157 G CA 0.052 45.078 45.100 -0.123 0.000 0.917 157 G HN 1.069 nan 8.290 nan 0.000 0.480 158 c N 0.000 118.555 118.600 -0.074 0.000 2.653 158 c HA 0.000 4.574 4.570 0.006 0.000 0.325 158 c CA 0.000 56.297 56.329 -0.053 0.000 1.963 158 c CB 0.000 42.482 42.510 -0.046 0.000 2.134 158 c HN 0.000 nan 8.230 nan 0.000 0.568