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 1kt2_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADLIAYLKQA TXKGGGGSLV PRGSGGGGSR PWFLEYCKSE cHFYNGTQRV DATA SEQUENCE RLLVRYFYNL EENLRFDSDV GEFRAVTELG RPDAENWNSQ PEFLEQKRAE DATA SEQUENCE VDTVcRHNYE IFDNFLVPRR VEPTVTVYPT KTQPLEHHNL LVcSVSDFYP DATA SEQUENCE GNIEVRWFRN GKEEKTGIVS TGLVRNGDWT FQTLVMLETV PQSGEVYTcQ DATA SEQUENCE VEHPSLTDPV TVEW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.547 177.584 -0.062 0.000 1.274 2 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 2 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 3 D N 1.831 122.190 120.400 -0.069 0.000 2.198 3 D HA 0.504 5.144 4.640 0.000 0.000 0.245 3 D C 0.194 176.482 176.300 -0.019 0.000 1.079 3 D CA -0.240 53.738 54.000 -0.037 0.000 0.854 3 D CB 0.994 41.765 40.800 -0.048 0.000 1.148 3 D HN 0.534 nan 8.370 nan 0.000 0.456 4 L N 4.158 125.401 121.223 0.034 0.000 2.559 4 L HA 0.171 4.512 4.340 0.000 0.000 0.282 4 L C -0.543 176.407 176.870 0.135 0.000 1.232 4 L CA 0.741 55.627 54.840 0.076 0.000 0.885 4 L CB 0.162 42.268 42.059 0.079 0.000 1.131 4 L HN 0.458 nan 8.230 nan 0.000 0.498 5 I N 5.139 125.781 120.570 0.120 0.000 2.353 5 I HA 0.412 4.582 4.170 0.000 0.000 0.293 5 I C 0.574 176.829 176.117 0.229 0.000 0.992 5 I CA -0.358 61.022 61.300 0.132 0.000 1.268 5 I CB 1.389 39.464 38.000 0.125 0.000 1.387 5 I HN 0.841 nan 8.210 nan 0.000 0.478 6 A N 6.418 129.403 122.820 0.275 0.000 2.246 6 A HA 0.755 5.075 4.320 0.000 0.000 0.291 6 A C -0.984 176.726 177.584 0.210 0.000 1.103 6 A CA -0.021 52.088 52.037 0.119 0.000 0.844 6 A CB 0.713 19.711 19.000 -0.004 0.000 1.136 6 A HN 0.721 nan 8.150 nan 0.000 0.500 7 Y N -3.156 117.200 120.300 0.094 0.000 2.656 7 Y HA 0.617 5.167 4.550 0.000 0.000 0.334 7 Y C -1.618 174.318 175.900 0.061 0.000 1.179 7 Y CA -1.724 56.434 58.100 0.096 0.000 1.050 7 Y CB 0.273 38.791 38.460 0.096 0.000 1.308 7 Y HN 0.402 nan 8.280 nan 0.000 0.456 8 L N 3.304 124.689 121.223 0.270 0.000 2.313 8 L HA 0.358 4.699 4.340 0.000 0.000 0.282 8 L C 0.127 177.159 176.870 0.269 0.000 1.092 8 L CA -0.190 54.738 54.840 0.147 0.000 0.831 8 L CB 0.493 42.608 42.059 0.094 0.000 1.159 8 L HN 0.503 nan 8.230 nan 0.000 0.442 9 K N 2.446 122.929 120.400 0.137 0.000 2.412 9 K HA 0.088 4.408 4.320 0.000 0.000 0.281 9 K C 0.000 176.699 176.600 0.164 0.000 1.027 9 K CA -0.433 55.974 56.287 0.202 0.000 0.989 9 K CB 0.565 33.117 32.500 0.088 0.000 0.935 9 K HN 0.396 nan 8.250 nan 0.000 0.475 10 Q N 2.109 122.014 119.800 0.174 0.000 2.304 10 Q HA 0.223 4.563 4.340 0.000 0.000 0.260 10 Q C -1.033 174.996 176.000 0.048 0.000 0.965 10 Q CA 0.013 55.906 55.803 0.150 0.000 0.898 10 Q CB 1.185 30.032 28.738 0.181 0.000 1.196 10 Q HN 0.633 nan 8.270 nan 0.000 0.402 11 A N 3.675 126.449 122.820 -0.076 0.000 2.316 11 A HA 0.595 4.915 4.320 0.000 0.000 0.284 11 A C 0.075 177.606 177.584 -0.088 0.000 1.115 11 A CA -0.395 51.393 52.037 -0.415 0.000 0.812 11 A CB 0.632 18.806 19.000 -1.376 0.000 1.064 11 A HN 0.815 nan 8.150 nan 0.000 0.489 15 G N 0.379 109.080 108.800 -0.165 0.000 2.417 15 G HA2 0.575 4.535 3.960 0.000 0.000 0.320 15 G HA3 0.575 4.535 3.960 0.000 0.000 0.320 15 G C 0.103 174.926 174.900 -0.128 0.000 1.204 15 G CA -0.313 44.714 45.100 -0.121 0.000 0.923 15 G HN 0.608 nan 8.290 nan 0.000 0.466 16 G N -0.083 108.660 108.800 -0.096 0.000 2.590 16 G HA2 0.568 4.529 3.960 0.000 0.000 0.276 16 G HA3 0.568 4.529 3.960 0.000 0.000 0.276 16 G C 0.904 175.748 174.900 -0.093 0.000 1.337 16 G CA 0.561 45.604 45.100 -0.095 0.000 1.030 16 G HN 1.903 nan 8.290 nan 0.000 0.534 17 G N -1.498 107.252 108.800 -0.084 0.000 2.039 17 G HA2 0.381 4.342 3.960 0.000 0.000 0.207 17 G HA3 0.381 4.342 3.960 0.000 0.000 0.207 17 G C 0.911 175.765 174.900 -0.078 0.000 1.133 17 G CA 0.350 45.404 45.100 -0.076 0.000 1.296 17 G HN 1.890 nan 8.290 nan 0.000 0.459 18 G N 0.029 108.779 108.800 -0.084 0.000 2.945 18 G HA2 0.456 4.416 3.960 0.000 0.000 0.248 18 G HA3 0.456 4.416 3.960 0.000 0.000 0.248 18 G C 0.337 175.185 174.900 -0.085 0.000 1.250 18 G CA 1.727 46.779 45.100 -0.080 0.000 0.886 18 G HN 1.853 nan 8.290 nan 0.000 0.609 19 S N -0.745 114.909 115.700 -0.076 0.000 2.649 19 S HA 0.435 4.905 4.470 0.000 0.000 0.274 19 S C -0.594 173.966 174.600 -0.065 0.000 1.176 19 S CA -0.801 57.354 58.200 -0.076 0.000 0.988 19 S CB 0.545 63.707 63.200 -0.065 0.000 1.071 19 S HN 0.562 nan 8.310 nan 0.000 0.478 20 L N 4.335 125.516 121.223 -0.070 0.000 2.326 20 L HA 0.469 4.810 4.340 0.000 0.000 0.278 20 L C 0.305 177.151 176.870 -0.039 0.000 1.092 20 L CA -1.012 53.796 54.840 -0.054 0.000 0.810 20 L CB 1.419 43.443 42.059 -0.058 0.000 1.153 20 L HN 0.454 nan 8.230 nan 0.000 0.439 21 V N 4.648 124.545 119.914 -0.029 0.000 2.843 21 V HA -0.067 4.054 4.120 0.000 0.000 0.305 21 V C -1.556 174.530 176.094 -0.013 0.000 1.120 21 V CA -0.886 61.402 62.300 -0.019 0.000 1.254 21 V CB -0.219 31.596 31.823 -0.014 0.000 0.901 21 V HN 0.712 nan 8.190 nan 0.000 0.503 22 P HA -0.057 nan 4.420 nan 0.000 0.235 22 P C 0.183 177.488 177.300 0.008 0.000 1.080 22 P CA 0.332 63.433 63.100 0.002 0.000 1.096 22 P CB 0.323 32.026 31.700 0.006 0.000 1.085 23 R N 4.560 125.066 120.500 0.011 0.000 1.167 23 R HA 0.181 4.522 4.340 0.000 0.000 0.087 23 R C 1.125 177.442 176.300 0.028 0.000 0.646 23 R CA 1.201 57.312 56.100 0.018 0.000 1.985 23 R CB -1.167 29.145 30.300 0.020 0.000 0.553 23 R HN 0.435 nan 8.270 nan 0.000 0.746 24 G N 0.837 109.661 108.800 0.040 0.000 2.334 24 G HA2 0.249 4.209 3.960 0.000 0.000 0.261 24 G HA3 0.249 4.209 3.960 0.000 0.000 0.261 24 G C -0.366 174.555 174.900 0.034 0.000 1.257 24 G CA 0.216 45.340 45.100 0.040 0.000 0.935 24 G HN 0.597 nan 8.290 nan 0.000 0.480 25 S N 1.548 117.263 115.700 0.025 0.000 2.681 25 S HA 0.915 5.385 4.470 0.000 0.000 0.270 25 S C 0.315 174.921 174.600 0.009 0.000 1.209 25 S CA -0.082 58.129 58.200 0.019 0.000 0.988 25 S CB 2.011 65.222 63.200 0.018 0.000 1.006 25 S HN 1.931 nan 8.310 nan 0.000 0.558 26 G N -1.806 106.995 108.800 0.002 0.000 2.376 26 G HA2 0.585 4.545 3.960 0.000 0.000 0.302 26 G HA3 0.585 4.545 3.960 0.000 0.000 0.302 26 G C -0.068 174.824 174.900 -0.013 0.000 1.586 26 G CA -0.115 44.982 45.100 -0.005 0.000 0.907 26 G HN 1.947 nan 8.290 nan 0.000 0.655 27 G N -0.465 108.339 108.800 0.006 0.000 3.826 27 G HA2 0.453 4.414 3.960 0.000 0.000 0.194 27 G HA3 0.453 4.414 3.960 0.000 0.000 0.194 27 G C 1.751 176.667 174.900 0.027 0.000 2.087 27 G CA 1.553 46.660 45.100 0.012 0.000 1.230 27 G HN 2.708 nan 8.290 nan 0.000 0.393 28 G N 0.696 109.509 108.800 0.021 0.000 2.402 28 G HA2 0.242 4.202 3.960 0.000 0.000 0.300 28 G HA3 0.242 4.202 3.960 0.000 0.000 0.300 28 G C 2.151 177.064 174.900 0.022 0.000 0.987 28 G CA 1.669 46.782 45.100 0.022 0.000 0.881 28 G HN 2.630 nan 8.290 nan 0.000 0.512 29 G N -2.051 106.763 108.800 0.022 0.000 2.349 29 G HA2 -0.090 3.871 3.960 0.000 0.000 0.213 29 G HA3 -0.090 3.871 3.960 0.000 0.000 0.213 29 G C 0.825 175.740 174.900 0.026 0.000 1.044 29 G CA 0.347 45.460 45.100 0.022 0.000 0.633 29 G HN 1.700 nan 8.290 nan 0.000 0.506 30 S N 1.470 117.191 115.700 0.035 0.000 2.554 30 S HA 0.225 4.695 4.470 0.000 0.000 0.290 30 S C 0.846 175.480 174.600 0.058 0.000 1.309 30 S CA 0.197 58.427 58.200 0.051 0.000 1.047 30 S CB 0.725 63.977 63.200 0.086 0.000 0.828 30 S HN 0.678 nan 8.310 nan 0.000 0.509 31 R N 2.761 123.294 120.500 0.056 0.000 2.480 31 R HA 0.038 4.379 4.340 0.000 0.000 0.303 31 R C -2.578 173.776 176.300 0.089 0.000 0.985 31 R CA -1.048 55.083 56.100 0.051 0.000 1.051 31 R CB -0.219 30.098 30.300 0.029 0.000 0.935 31 R HN 0.274 nan 8.270 nan 0.000 0.410 32 P HA 0.000 nan 4.420 nan 0.000 0.266 32 P C -1.039 176.030 177.300 -0.386 0.000 1.215 32 P CA 0.205 63.179 63.100 -0.211 0.000 0.763 32 P CB 0.243 31.850 31.700 -0.154 0.000 0.806 33 W N 3.316 124.190 121.300 -0.710 0.000 2.882 33 W HA 0.635 5.295 4.660 0.001 0.000 0.345 33 W C -2.018 173.908 176.519 -0.987 0.000 1.125 33 W CA -1.243 55.675 57.345 -0.712 0.000 1.167 33 W CB 0.442 29.704 29.460 -0.330 0.000 1.431 33 W HN 0.126 nan 8.180 nan 0.000 0.543 34 F N 2.926 122.931 119.950 0.091 0.000 2.579 34 F HA 0.464 4.992 4.527 0.000 0.000 0.325 34 F C -0.759 175.093 175.800 0.087 0.000 1.162 34 F CA -1.010 56.955 58.000 -0.058 0.000 0.946 34 F CB 1.556 40.597 39.000 0.069 0.000 1.211 34 F HN 0.136 nan 8.300 nan 0.000 0.447 35 L N 3.114 124.413 121.223 0.128 0.000 2.362 35 L HA 0.703 5.043 4.340 0.000 0.000 0.275 35 L C -0.740 176.304 176.870 0.291 0.000 0.998 35 L CA -0.566 54.420 54.840 0.243 0.000 0.820 35 L CB 1.702 43.959 42.059 0.329 0.000 1.270 35 L HN 0.587 nan 8.230 nan 0.000 0.415 36 E N 3.894 124.306 120.200 0.352 0.000 2.133 36 E HA 0.409 4.759 4.350 0.000 0.000 0.274 36 E C -2.117 174.756 176.600 0.455 0.000 0.930 36 E CA -0.232 56.423 56.400 0.426 0.000 0.770 36 E CB 0.850 30.764 29.700 0.356 0.000 1.104 36 E HN 0.462 nan 8.360 nan 0.000 0.403 37 Y N 4.314 124.822 120.300 0.347 0.000 2.457 37 Y HA 0.565 5.115 4.550 0.000 0.000 0.343 37 Y C -1.767 174.367 175.900 0.389 0.000 0.994 37 Y CA -1.887 56.384 58.100 0.286 0.000 1.031 37 Y CB 1.321 39.890 38.460 0.181 0.000 1.246 37 Y HN 0.754 nan 8.280 nan 0.000 0.449 38 C N 7.365 126.775 119.300 0.184 0.000 2.535 38 C HA 0.720 5.180 4.460 0.000 0.000 0.319 38 C C -1.752 173.139 174.990 -0.166 0.000 1.171 38 C CA -0.680 58.288 59.018 -0.083 0.000 1.394 38 C CB 0.598 28.263 27.740 -0.126 0.000 1.990 38 C HN 0.919 nan 8.230 nan 0.000 0.466 39 K N 4.173 124.464 120.400 -0.181 0.000 2.323 39 K HA 0.529 4.849 4.320 0.000 0.000 0.259 39 K C -0.725 175.840 176.600 -0.059 0.000 0.947 39 K CA -0.147 56.087 56.287 -0.089 0.000 0.819 39 K CB 2.036 34.503 32.500 -0.056 0.000 1.109 39 K HN 0.673 nan 8.250 nan 0.000 0.429 40 S N 2.927 118.615 115.700 -0.020 0.000 2.520 40 S HA 0.168 4.639 4.470 0.000 0.000 0.324 40 S C -0.734 173.875 174.600 0.016 0.000 1.069 40 S CA -0.882 57.317 58.200 -0.002 0.000 1.121 40 S CB 0.619 63.830 63.200 0.018 0.000 0.971 40 S HN 0.439 nan 8.310 nan 0.000 0.463 41 E N 1.300 121.513 120.200 0.021 0.000 2.175 41 E HA 0.335 4.685 4.350 0.000 0.000 0.278 41 E C -0.936 175.585 176.600 -0.132 0.000 0.969 41 E CA -0.667 55.697 56.400 -0.060 0.000 0.796 41 E CB 1.027 30.719 29.700 -0.014 0.000 1.104 41 E HN 0.396 nan 8.360 nan 0.000 0.395 42 c N 3.804 122.250 118.600 -0.255 0.000 2.239 42 c HA 0.215 4.786 4.570 0.000 0.000 0.325 42 c C -0.038 173.592 174.090 -0.767 0.000 1.231 42 c CA -0.642 55.438 56.329 -0.415 0.000 1.652 42 c CB -0.911 41.440 42.510 -0.265 0.000 2.284 42 c HN 0.663 nan 8.230 nan 0.000 0.499 43 H N 3.161 121.864 119.070 -0.613 0.000 2.690 43 H HA 0.243 4.800 4.556 0.000 0.000 0.289 43 H C -0.807 174.012 175.328 -0.849 0.000 1.089 43 H CA 0.002 55.670 56.048 -0.633 0.000 1.299 43 H CB 0.570 30.004 29.762 -0.547 0.000 1.405 43 H HN 0.539 nan 8.280 nan 0.000 0.463 44 F N 2.885 122.676 119.950 -0.265 0.000 2.335 44 F HA 0.111 4.639 4.527 0.001 0.000 0.365 44 F C 0.541 176.203 175.800 -0.230 0.000 1.122 44 F CA -0.649 57.203 58.000 -0.246 0.000 1.151 44 F CB 0.274 39.115 39.000 -0.265 0.000 1.282 44 F HN 0.519 nan 8.300 nan 0.000 0.513 45 Y N 0.927 121.286 120.300 0.098 0.000 2.583 45 Y HA 0.004 4.554 4.550 0.000 0.000 0.293 45 Y C 0.934 176.873 175.900 0.064 0.000 1.157 45 Y CA 0.232 58.374 58.100 0.071 0.000 1.315 45 Y CB -0.038 38.440 38.460 0.030 0.000 1.021 45 Y HN 0.561 nan 8.280 nan 0.000 0.536 46 N N -0.425 118.382 118.700 0.177 0.000 3.771 46 N HA 0.269 5.009 4.740 0.000 0.000 0.143 46 N C -0.132 175.404 175.510 0.044 0.000 1.391 46 N CA 0.642 53.759 53.050 0.110 0.000 1.233 46 N CB -0.386 38.163 38.487 0.103 0.000 1.721 46 N HN 0.330 nan 8.380 nan 0.000 0.698 47 G N 0.687 109.462 108.800 -0.041 0.000 2.601 47 G HA2 -0.354 3.607 3.960 0.000 0.000 0.261 47 G HA3 -0.354 3.607 3.960 0.000 0.000 0.261 47 G C 0.938 175.666 174.900 -0.288 0.000 1.289 47 G CA 0.469 45.375 45.100 -0.323 0.000 0.920 47 G HN 1.057 nan 8.290 nan 0.000 0.571 48 T N -1.513 112.876 114.554 -0.275 0.000 3.163 48 T HA 0.083 4.433 4.350 0.000 0.000 0.260 48 T C 1.928 176.646 174.700 0.031 0.000 1.156 48 T CA 1.810 63.887 62.100 -0.039 0.000 1.072 48 T CB 0.080 68.955 68.868 0.011 0.000 0.937 48 T HN 0.559 nan 8.240 nan 0.000 0.528 49 Q N 1.807 121.622 119.800 0.025 0.000 1.975 49 Q HA 0.033 4.374 4.340 0.000 0.000 0.205 49 Q C 0.895 176.932 176.000 0.062 0.000 0.990 49 Q CA 1.420 57.250 55.803 0.044 0.000 0.845 49 Q CB -0.066 28.699 28.738 0.046 0.000 0.913 49 Q HN 0.615 nan 8.270 nan 0.000 0.420 50 R N 0.271 120.828 120.500 0.096 0.000 2.343 50 R HA 0.558 4.898 4.340 0.000 0.000 0.320 50 R C -1.023 175.367 176.300 0.149 0.000 0.956 50 R CA -0.329 55.852 56.100 0.136 0.000 0.836 50 R CB 1.836 32.251 30.300 0.191 0.000 1.151 50 R HN -0.098 nan 8.270 nan 0.000 0.450 51 V N 3.396 123.363 119.914 0.088 0.000 2.686 51 V HA 0.443 4.563 4.120 0.000 0.000 0.306 51 V C -0.523 175.558 176.094 -0.021 0.000 1.065 51 V CA -0.884 61.388 62.300 -0.045 0.000 0.894 51 V CB 2.325 34.091 31.823 -0.095 0.000 1.004 51 V HN 0.688 nan 8.190 nan 0.000 0.424 52 R N 3.925 124.385 120.500 -0.066 0.000 2.476 52 R HA 0.684 5.025 4.340 0.000 0.000 0.305 52 R C -1.575 174.711 176.300 -0.023 0.000 0.965 52 R CA -0.713 55.390 56.100 0.004 0.000 0.867 52 R CB 1.617 31.990 30.300 0.121 0.000 1.176 52 R HN 0.618 nan 8.270 nan 0.000 0.447 53 L N 5.409 126.636 121.223 0.006 0.000 2.292 53 L HA 0.473 4.813 4.340 0.000 0.000 0.284 53 L C -1.641 175.294 176.870 0.108 0.000 1.065 53 L CA -0.436 54.432 54.840 0.047 0.000 0.806 53 L CB 1.363 43.461 42.059 0.065 0.000 1.175 53 L HN 0.642 nan 8.230 nan 0.000 0.431 54 L N 6.681 127.991 121.223 0.145 0.000 2.377 54 L HA 0.542 4.883 4.340 0.000 0.000 0.270 54 L C -1.190 175.741 176.870 0.101 0.000 0.991 54 L CA -0.240 54.674 54.840 0.122 0.000 0.851 54 L CB 1.600 43.724 42.059 0.109 0.000 1.218 54 L HN 0.417 nan 8.230 nan 0.000 0.420 55 V N 5.833 125.809 119.914 0.104 0.000 2.439 55 V HA 0.599 4.719 4.120 0.000 0.000 0.282 55 V C -0.011 176.081 176.094 -0.003 0.000 1.039 55 V CA -0.499 61.815 62.300 0.023 0.000 0.913 55 V CB 1.473 33.307 31.823 0.018 0.000 0.983 55 V HN 0.686 nan 8.190 nan 0.000 0.460 56 R N 3.969 124.396 120.500 -0.122 0.000 2.532 56 R HA 0.572 4.912 4.340 0.000 0.000 0.297 56 R C -1.738 174.352 176.300 -0.350 0.000 0.984 56 R CA -0.649 55.335 56.100 -0.192 0.000 0.884 56 R CB 1.812 32.011 30.300 -0.169 0.000 1.182 56 R HN 0.587 nan 8.270 nan 0.000 0.442 57 Y N 2.125 122.324 120.300 -0.169 0.000 2.361 57 Y HA 0.508 5.058 4.550 0.001 0.000 0.332 57 Y C -0.313 175.435 175.900 -0.253 0.000 1.101 57 Y CA -0.391 57.701 58.100 -0.014 0.000 1.137 57 Y CB 1.158 39.706 38.460 0.146 0.000 1.207 57 Y HN 0.386 nan 8.280 nan 0.000 0.463 58 F N 1.558 121.677 119.950 0.281 0.000 2.588 58 F HA 0.394 4.921 4.527 0.000 0.000 0.314 58 F C -1.240 174.788 175.800 0.380 0.000 1.069 58 F CA -1.469 56.699 58.000 0.280 0.000 0.931 58 F CB 1.516 40.664 39.000 0.247 0.000 1.260 58 F HN 0.295 nan 8.300 nan 0.000 0.465 59 Y N 3.387 123.917 120.300 0.384 0.000 2.363 59 Y HA 0.455 5.005 4.550 0.000 0.000 0.325 59 Y C 0.096 176.125 175.900 0.215 0.000 0.984 59 Y CA -1.038 57.222 58.100 0.266 0.000 1.248 59 Y CB 0.202 38.757 38.460 0.158 0.000 1.116 59 Y HN 0.785 nan 8.280 nan 0.000 0.470 60 N N 2.143 120.680 118.700 -0.271 0.000 1.584 60 N HA -0.344 4.396 4.740 0.000 0.000 0.165 60 N C 0.308 175.886 175.510 0.113 0.000 0.759 60 N CA 2.481 55.330 53.050 -0.336 0.000 1.144 60 N CB -1.088 36.887 38.487 -0.853 0.000 1.365 60 N HN 0.684 nan 8.380 nan 0.000 0.454 61 L N 0.820 122.086 121.223 0.071 0.000 2.607 61 L HA 0.228 4.569 4.340 0.000 0.000 0.228 61 L C 0.508 177.520 176.870 0.237 0.000 1.123 61 L CA 0.193 55.157 54.840 0.206 0.000 0.890 61 L CB -0.139 42.022 42.059 0.170 0.000 1.103 61 L HN 0.397 nan 8.230 nan 0.000 0.468 62 E N 1.385 121.738 120.200 0.255 0.000 2.210 62 E HA 0.168 4.518 4.350 0.000 0.000 0.266 62 E C -0.838 175.949 176.600 0.311 0.000 0.883 62 E CA -0.605 55.954 56.400 0.265 0.000 0.761 62 E CB 1.633 31.442 29.700 0.182 0.000 1.156 62 E HN 0.084 nan 8.360 nan 0.000 0.412 63 E N 3.316 123.651 120.200 0.226 0.000 2.290 63 E HA 0.031 4.381 4.350 0.000 0.000 0.277 63 E C -0.005 176.563 176.600 -0.053 0.000 1.035 63 E CA 0.125 56.424 56.400 -0.168 0.000 0.873 63 E CB 0.511 29.995 29.700 -0.359 0.000 1.029 63 E HN 0.685 nan 8.360 nan 0.000 0.419 64 N N 4.022 122.701 118.700 -0.035 0.000 2.297 64 N HA 0.116 4.856 4.740 0.000 0.000 0.208 64 N C -0.643 174.887 175.510 0.033 0.000 1.176 64 N CA -0.337 52.728 53.050 0.025 0.000 0.882 64 N CB 0.462 38.986 38.487 0.063 0.000 1.134 64 N HN 0.321 nan 8.380 nan 0.000 0.489 65 L N 0.086 121.359 121.223 0.082 0.000 2.388 65 L HA 0.630 4.971 4.340 0.000 0.000 0.264 65 L C -1.249 175.787 176.870 0.275 0.000 0.998 65 L CA -0.767 54.186 54.840 0.189 0.000 0.817 65 L CB 2.094 44.275 42.059 0.203 0.000 1.338 65 L HN 0.228 nan 8.230 nan 0.000 0.414 66 R N 3.273 123.942 120.500 0.281 0.000 2.740 66 R HA 0.580 4.920 4.340 0.000 0.000 0.273 66 R C -2.185 174.224 176.300 0.182 0.000 0.998 66 R CA -0.636 55.589 56.100 0.208 0.000 0.900 66 R CB 1.720 32.054 30.300 0.056 0.000 1.223 66 R HN 0.619 nan 8.270 nan 0.000 0.466 67 F N 3.368 123.251 119.950 -0.112 0.000 2.771 67 F HA 0.295 4.822 4.527 0.000 0.000 0.365 67 F C -1.217 174.452 175.800 -0.219 0.000 1.169 67 F CA -0.784 57.003 58.000 -0.355 0.000 1.093 67 F CB 1.163 39.688 39.000 -0.793 0.000 1.363 67 F HN 0.431 nan 8.300 nan 0.000 0.496 68 D N 2.952 123.078 120.400 -0.458 0.000 2.313 68 D HA 0.102 4.742 4.640 0.000 0.000 0.239 68 D C 1.257 177.223 176.300 -0.556 0.000 1.142 68 D CA 0.388 54.190 54.000 -0.330 0.000 0.847 68 D CB 1.789 42.444 40.800 -0.241 0.000 1.082 68 D HN 0.572 nan 8.370 nan 0.000 0.480 69 S N 2.966 118.483 115.700 -0.306 0.000 2.402 69 S HA -0.217 4.253 4.470 0.000 0.000 0.233 69 S C 1.177 175.640 174.600 -0.228 0.000 1.030 69 S CA 0.933 58.992 58.200 -0.235 0.000 1.003 69 S CB -0.011 63.201 63.200 0.019 0.000 0.813 69 S HN 0.475 nan 8.310 nan 0.000 0.477 70 D N 1.006 121.297 120.400 -0.182 0.000 2.218 70 D HA -0.016 4.624 4.640 0.000 0.000 0.204 70 D C 1.884 178.081 176.300 -0.172 0.000 0.976 70 D CA 0.915 54.833 54.000 -0.138 0.000 0.853 70 D CB -0.131 40.605 40.800 -0.107 0.000 0.939 70 D HN 0.429 nan 8.370 nan 0.000 0.481 71 V N -0.595 119.159 119.914 -0.267 0.000 2.825 71 V HA 0.130 4.251 4.120 0.000 0.000 0.246 71 V C 1.935 177.862 176.094 -0.279 0.000 1.068 71 V CA 1.111 63.261 62.300 -0.251 0.000 1.088 71 V CB 0.077 31.740 31.823 -0.267 0.000 0.733 71 V HN 0.342 nan 8.190 nan 0.000 0.468 72 G N 0.380 108.900 108.800 -0.468 0.000 2.179 72 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 72 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 72 G C 0.055 174.810 174.900 -0.241 0.000 0.977 72 G CA 0.500 45.406 45.100 -0.323 0.000 0.641 72 G HN 0.533 nan 8.290 nan 0.000 0.533 73 E N -1.244 118.726 120.200 -0.383 0.000 2.416 73 E HA 0.601 4.951 4.350 0.000 0.000 0.273 73 E C -0.946 175.616 176.600 -0.063 0.000 0.935 73 E CA -1.120 55.271 56.400 -0.014 0.000 0.784 73 E CB 1.241 30.991 29.700 0.082 0.000 1.301 73 E HN 0.018 nan 8.360 nan 0.000 0.454 74 F N 1.392 121.519 119.950 0.296 0.000 2.443 74 F HA 0.260 4.788 4.527 0.001 0.000 0.353 74 F C 0.776 176.666 175.800 0.150 0.000 1.101 74 F CA -0.027 58.174 58.000 0.336 0.000 1.226 74 F CB 0.548 39.829 39.000 0.468 0.000 1.140 74 F HN -0.035 nan 8.300 nan 0.000 0.557 75 R N 2.061 122.695 120.500 0.224 0.000 2.561 75 R HA 0.600 4.940 4.340 0.000 0.000 0.297 75 R C -0.731 175.639 176.300 0.117 0.000 0.969 75 R CA -1.074 55.097 56.100 0.119 0.000 0.879 75 R CB 1.803 32.120 30.300 0.029 0.000 1.178 75 R HN 0.696 nan 8.270 nan 0.000 0.445 76 A N 2.326 125.193 122.820 0.078 0.000 2.440 76 A HA 0.293 4.613 4.320 0.000 0.000 0.251 76 A C 0.993 178.595 177.584 0.030 0.000 1.089 76 A CA -0.336 51.729 52.037 0.047 0.000 0.779 76 A CB 0.547 19.555 19.000 0.014 0.000 1.022 76 A HN 0.511 nan 8.150 nan 0.000 0.492 77 V N 1.737 121.665 119.914 0.024 0.000 2.795 77 V HA 0.083 4.203 4.120 0.000 0.000 0.243 77 V C 1.312 177.413 176.094 0.013 0.000 1.069 77 V CA 1.848 64.155 62.300 0.012 0.000 1.089 77 V CB -0.365 31.456 31.823 -0.004 0.000 0.756 77 V HN 1.073 nan 8.190 nan 0.000 0.471 78 T N -3.902 110.661 114.554 0.014 0.000 2.901 78 T HA 0.372 4.723 4.350 0.000 0.000 0.293 78 T C 0.512 175.212 174.700 -0.000 0.000 1.084 78 T CA -0.551 61.558 62.100 0.015 0.000 1.008 78 T CB 2.263 71.150 68.868 0.032 0.000 1.170 78 T HN -0.044 nan 8.240 nan 0.000 0.509 79 E N 0.099 120.296 120.200 -0.006 0.000 2.204 79 E HA -0.057 4.294 4.350 0.000 0.000 0.195 79 E C 1.829 178.403 176.600 -0.044 0.000 0.990 79 E CA 0.537 56.923 56.400 -0.024 0.000 0.821 79 E CB -0.386 29.301 29.700 -0.022 0.000 0.750 79 E HN 0.566 nan 8.360 nan 0.000 0.477 80 L N 0.290 121.492 121.223 -0.035 0.000 2.189 80 L HA -0.104 4.236 4.340 0.000 0.000 0.214 80 L C 1.923 178.731 176.870 -0.102 0.000 1.097 80 L CA 1.915 56.715 54.840 -0.067 0.000 0.764 80 L CB -0.396 41.642 42.059 -0.034 0.000 0.900 80 L HN 0.148 nan 8.230 nan 0.000 0.436 81 G N -2.394 106.360 108.800 -0.078 0.000 3.126 81 G HA2 -0.023 3.937 3.960 0.000 0.000 0.224 81 G HA3 -0.023 3.937 3.960 0.000 0.000 0.224 81 G C 1.582 176.399 174.900 -0.139 0.000 1.142 81 G CA 0.043 45.071 45.100 -0.119 0.000 0.759 81 G HN 0.231 nan 8.290 nan 0.000 0.550 82 R N 0.910 121.348 120.500 -0.103 0.000 2.080 82 R HA -0.076 4.265 4.340 0.000 0.000 0.236 82 R C -0.280 175.928 176.300 -0.153 0.000 1.137 82 R CA 1.676 57.720 56.100 -0.093 0.000 0.943 82 R CB -0.746 29.516 30.300 -0.064 0.000 0.846 82 R HN 0.210 nan 8.270 nan 0.000 0.431 83 P HA -0.212 nan 4.420 nan 0.000 0.219 83 P C 0.332 177.419 177.300 -0.354 0.000 1.158 83 P CA 1.884 64.847 63.100 -0.227 0.000 0.895 83 P CB -0.146 31.419 31.700 -0.225 0.000 0.792 84 D N -1.001 119.094 120.400 -0.508 0.000 2.144 84 D HA -0.111 4.530 4.640 0.000 0.000 0.200 84 D C 1.986 177.841 176.300 -0.741 0.000 0.978 84 D CA 1.487 54.913 54.000 -0.956 0.000 0.833 84 D CB -0.764 39.295 40.800 -1.235 0.000 0.961 84 D HN 0.124 nan 8.370 nan 0.000 0.470 85 A N 1.499 124.125 122.820 -0.324 0.000 1.865 85 A HA -0.231 4.090 4.320 0.000 0.000 0.217 85 A C 2.125 179.692 177.584 -0.029 0.000 1.191 85 A CA 1.542 53.557 52.037 -0.036 0.000 0.623 85 A CB -0.596 18.434 19.000 0.049 0.000 0.826 85 A HN 0.182 nan 8.150 nan 0.000 0.444 86 E N -0.698 119.448 120.200 -0.090 0.000 2.072 86 E HA -0.214 4.136 4.350 0.000 0.000 0.191 86 E C 2.031 178.590 176.600 -0.067 0.000 0.985 86 E CA 1.147 57.515 56.400 -0.052 0.000 0.801 86 E CB -0.225 29.435 29.700 -0.066 0.000 0.750 86 E HN 0.671 nan 8.360 nan 0.000 0.452 87 N N 0.339 118.924 118.700 -0.193 0.000 2.084 87 N HA -0.175 4.565 4.740 0.000 0.000 0.190 87 N C 1.325 176.832 175.510 -0.005 0.000 1.030 87 N CA 1.360 54.303 53.050 -0.179 0.000 0.849 87 N CB -0.111 38.157 38.487 -0.366 0.000 1.012 87 N HN 0.192 nan 8.380 nan 0.000 0.423 88 W N 0.684 121.893 121.300 -0.151 0.000 2.523 88 W HA 0.241 4.901 4.660 0.001 0.000 0.278 88 W C 1.687 178.288 176.519 0.136 0.000 1.236 88 W CA -0.006 57.282 57.345 -0.095 0.000 1.306 88 W CB -1.146 28.100 29.460 -0.357 0.000 1.101 88 W HN 0.134 nan 8.180 nan 0.000 0.577 89 N N 0.407 119.315 118.700 0.346 0.000 2.453 89 N HA -0.117 4.623 4.740 0.000 0.000 0.183 89 N C 1.564 177.208 175.510 0.224 0.000 1.041 89 N CA 1.564 54.812 53.050 0.330 0.000 0.900 89 N CB -0.428 38.221 38.487 0.271 0.000 0.961 89 N HN 0.090 nan 8.380 nan 0.000 0.443 90 S N -0.586 115.216 115.700 0.170 0.000 2.605 90 S HA 0.125 4.596 4.470 0.000 0.000 0.217 90 S C 0.527 175.203 174.600 0.127 0.000 0.958 90 S CA -0.234 58.036 58.200 0.118 0.000 0.919 90 S CB 0.038 63.280 63.200 0.071 0.000 0.780 90 S HN 0.152 nan 8.310 nan 0.000 0.507 91 Q N 2.184 122.095 119.800 0.186 0.000 2.706 91 Q HA 0.270 4.610 4.340 0.000 0.000 0.250 91 Q C -1.829 174.291 176.000 0.200 0.000 1.120 91 Q CA -2.420 53.491 55.803 0.179 0.000 0.972 91 Q CB 1.202 30.060 28.738 0.201 0.000 1.173 91 Q HN 0.312 nan 8.270 nan 0.000 0.522 92 P HA -0.272 nan 4.420 nan 0.000 0.218 92 P C 0.664 178.035 177.300 0.117 0.000 1.150 92 P CA 1.378 64.549 63.100 0.119 0.000 0.841 92 P CB 0.544 32.294 31.700 0.083 0.000 0.784 93 E N -0.721 119.552 120.200 0.122 0.000 2.017 93 E HA -0.162 4.188 4.350 0.000 0.000 0.193 93 E C 1.942 178.634 176.600 0.154 0.000 0.997 93 E CA 0.834 57.302 56.400 0.113 0.000 0.804 93 E CB -1.254 28.505 29.700 0.099 0.000 0.757 93 E HN 0.231 nan 8.360 nan 0.000 0.448 94 F N 1.819 121.775 119.950 0.010 0.000 2.065 94 F HA -0.192 4.335 4.527 0.000 0.000 0.298 94 F C 2.265 178.086 175.800 0.036 0.000 1.112 94 F CA 1.222 59.211 58.000 -0.019 0.000 1.212 94 F CB -0.640 38.322 39.000 -0.062 0.000 0.975 94 F HN -0.059 nan 8.300 nan 0.000 0.476 95 L N -0.073 121.173 121.223 0.038 0.000 2.043 95 L HA -0.256 4.084 4.340 0.000 0.000 0.212 95 L C 2.534 179.388 176.870 -0.027 0.000 1.075 95 L CA 1.651 56.497 54.840 0.009 0.000 0.752 95 L CB -0.918 41.235 42.059 0.155 0.000 0.891 95 L HN 0.164 nan 8.230 nan 0.000 0.432 96 E N -0.087 120.115 120.200 0.003 0.000 2.051 96 E HA -0.276 4.074 4.350 0.000 0.000 0.192 96 E C 2.017 178.590 176.600 -0.045 0.000 0.991 96 E CA 1.151 57.551 56.400 -0.000 0.000 0.799 96 E CB -0.367 29.343 29.700 0.018 0.000 0.748 96 E HN 0.536 nan 8.360 nan 0.000 0.449 97 Q N 0.700 120.459 119.800 -0.068 0.000 2.045 97 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 97 Q C 1.982 177.877 176.000 -0.176 0.000 0.991 97 Q CA 1.546 57.294 55.803 -0.091 0.000 0.851 97 Q CB 0.160 28.872 28.738 -0.044 0.000 0.911 97 Q HN -0.015 nan 8.270 nan 0.000 0.418 98 K N 0.550 120.744 120.400 -0.345 0.000 1.973 98 K HA -0.144 4.176 4.320 0.000 0.000 0.212 98 K C 2.103 178.574 176.600 -0.215 0.000 1.047 98 K CA 1.598 57.609 56.287 -0.460 0.000 0.937 98 K CB -0.594 31.345 32.500 -0.935 0.000 0.721 98 K HN 0.284 nan 8.250 nan 0.000 0.440 99 R N 0.579 121.056 120.500 -0.040 0.000 2.153 99 R HA -0.163 4.177 4.340 0.000 0.000 0.252 99 R C 2.219 178.537 176.300 0.029 0.000 1.158 99 R CA 1.632 57.788 56.100 0.093 0.000 0.975 99 R CB -0.519 29.838 30.300 0.094 0.000 0.871 99 R HN 0.264 nan 8.270 nan 0.000 0.450 100 A N 1.101 123.914 122.820 -0.013 0.000 2.119 100 A HA -0.091 4.229 4.320 0.000 0.000 0.216 100 A C 1.636 179.212 177.584 -0.013 0.000 1.152 100 A CA 0.716 52.748 52.037 -0.009 0.000 0.708 100 A CB -0.130 18.859 19.000 -0.018 0.000 0.805 100 A HN 0.312 nan 8.150 nan 0.000 0.460 101 E N 0.201 120.377 120.200 -0.039 0.000 2.333 101 E HA -0.107 4.243 4.350 0.000 0.000 0.198 101 E C 1.537 178.144 176.600 0.012 0.000 1.007 101 E CA 1.057 57.438 56.400 -0.032 0.000 0.845 101 E CB -0.296 29.359 29.700 -0.075 0.000 0.766 101 E HN 0.462 nan 8.360 nan 0.000 0.507 102 V N 1.807 121.734 119.914 0.021 0.000 2.720 102 V HA -0.205 3.915 4.120 0.000 0.000 0.256 102 V C 1.506 177.636 176.094 0.059 0.000 1.082 102 V CA 1.645 63.965 62.300 0.032 0.000 1.101 102 V CB -0.328 31.512 31.823 0.029 0.000 0.693 102 V HN 0.217 nan 8.190 nan 0.000 0.479 103 D N -0.177 120.257 120.400 0.058 0.000 2.840 103 D HA -0.035 4.605 4.640 0.000 0.000 0.277 103 D C 2.316 178.673 176.300 0.095 0.000 1.066 103 D CA 1.601 55.647 54.000 0.078 0.000 0.979 103 D CB -0.241 40.591 40.800 0.052 0.000 1.157 103 D HN 0.566 nan 8.370 nan 0.000 0.466 104 T N -0.825 113.755 114.554 0.044 0.000 3.051 104 T HA -0.003 4.347 4.350 0.000 0.000 0.269 104 T C 1.741 176.454 174.700 0.023 0.000 1.127 104 T CA 0.797 62.898 62.100 0.001 0.000 1.107 104 T CB 0.046 68.880 68.868 -0.057 0.000 0.898 104 T HN -0.054 nan 8.240 nan 0.000 0.517 105 V N -1.019 118.954 119.914 0.099 0.000 3.442 105 V HA 0.117 4.237 4.120 0.000 0.000 0.205 105 V C 2.759 179.001 176.094 0.246 0.000 1.320 105 V CA 0.090 62.483 62.300 0.155 0.000 1.306 105 V CB -0.529 31.346 31.823 0.085 0.000 1.267 105 V HN 0.457 nan 8.190 nan 0.000 0.538 106 c N 1.034 119.760 118.600 0.210 0.000 2.504 106 c HA -0.159 4.411 4.570 0.000 0.000 0.285 106 c C 2.921 177.284 174.090 0.455 0.000 1.225 106 c CA 1.514 58.029 56.329 0.309 0.000 1.755 106 c CB -1.139 41.429 42.510 0.097 0.000 2.065 106 c HN 0.472 nan 8.230 nan 0.000 0.452 107 R N -0.301 120.406 120.500 0.345 0.000 2.103 107 R HA -0.196 4.144 4.340 0.000 0.000 0.242 107 R C 2.081 178.525 176.300 0.239 0.000 1.142 107 R CA 2.185 58.472 56.100 0.312 0.000 0.960 107 R CB -0.957 29.461 30.300 0.198 0.000 0.858 107 R HN 0.749 nan 8.270 nan 0.000 0.439 108 H N 1.336 120.486 119.070 0.134 0.000 2.289 108 H HA -0.121 4.435 4.556 0.001 0.000 0.296 108 H C 1.770 177.118 175.328 0.034 0.000 1.091 108 H CA 2.225 58.314 56.048 0.067 0.000 1.274 108 H CB -0.145 29.637 29.762 0.033 0.000 1.364 108 H HN 0.128 nan 8.280 nan 0.000 0.490 109 N N -0.541 118.125 118.700 -0.056 0.000 2.142 109 N HA -0.177 4.564 4.740 0.000 0.000 0.186 109 N C 1.831 177.206 175.510 -0.225 0.000 1.023 109 N CA 1.300 54.202 53.050 -0.247 0.000 0.852 109 N CB -0.913 37.630 38.487 0.092 0.000 0.998 109 N HN 0.445 nan 8.380 nan 0.000 0.424 110 Y N 2.251 122.530 120.300 -0.036 0.000 2.069 110 Y HA -0.282 4.268 4.550 0.001 0.000 0.278 110 Y C 2.241 178.038 175.900 -0.171 0.000 1.175 110 Y CA 2.015 60.021 58.100 -0.157 0.000 1.134 110 Y CB -0.322 37.842 38.460 -0.493 0.000 0.965 110 Y HN 0.138 nan 8.280 nan 0.000 0.498 111 E N 0.061 120.275 120.200 0.023 0.000 2.086 111 E HA -0.313 4.037 4.350 0.000 0.000 0.205 111 E C 2.160 178.655 176.600 -0.176 0.000 1.027 111 E CA 2.252 58.618 56.400 -0.056 0.000 0.830 111 E CB -0.443 29.220 29.700 -0.062 0.000 0.751 111 E HN 0.578 nan 8.360 nan 0.000 0.456 112 I N 0.042 120.431 120.570 -0.301 0.000 2.113 112 I HA -0.271 3.899 4.170 0.000 0.000 0.238 112 I C 2.057 178.093 176.117 -0.135 0.000 1.070 112 I CA 1.071 62.202 61.300 -0.281 0.000 1.332 112 I CB -0.330 37.363 38.000 -0.512 0.000 1.044 112 I HN 0.064 nan 8.210 nan 0.000 0.402 113 F N 0.973 120.828 119.950 -0.157 0.000 2.307 113 F HA -0.236 4.291 4.527 0.000 0.000 0.301 113 F C 2.041 177.529 175.800 -0.520 0.000 1.076 113 F CA 1.379 59.139 58.000 -0.399 0.000 1.383 113 F CB -1.103 37.643 39.000 -0.423 0.000 1.055 113 F HN 0.204 nan 8.300 nan 0.000 0.526 114 D N -0.492 119.705 120.400 -0.338 0.000 2.371 114 D HA -0.110 4.530 4.640 0.000 0.000 0.221 114 D C 1.697 177.927 176.300 -0.118 0.000 0.986 114 D CA 0.680 54.474 54.000 -0.344 0.000 0.899 114 D CB -0.231 40.365 40.800 -0.341 0.000 0.902 114 D HN 0.086 nan 8.370 nan 0.000 0.530 115 N N -0.680 118.028 118.700 0.015 0.000 2.368 115 N HA -0.019 4.721 4.740 0.000 0.000 0.176 115 N C 0.876 176.533 175.510 0.245 0.000 1.021 115 N CA 0.789 53.924 53.050 0.142 0.000 0.888 115 N CB 0.128 38.727 38.487 0.187 0.000 0.995 115 N HN 0.433 nan 8.380 nan 0.000 0.437 116 F N -2.009 117.904 119.950 -0.062 0.000 2.856 116 F HA 0.426 4.953 4.527 0.000 0.000 0.338 116 F C 1.502 177.238 175.800 -0.107 0.000 1.005 116 F CA -0.376 57.574 58.000 -0.083 0.000 1.155 116 F CB -0.357 38.581 39.000 -0.103 0.000 1.010 116 F HN -0.237 nan 8.300 nan 0.000 0.587 117 L N 0.370 121.193 121.223 -0.666 0.000 2.121 117 L HA 0.068 4.409 4.340 0.000 0.000 0.200 117 L C 2.418 179.213 176.870 -0.125 0.000 1.077 117 L CA 0.842 55.404 54.840 -0.464 0.000 0.766 117 L CB -0.863 40.858 42.059 -0.564 0.000 0.931 117 L HN -0.011 nan 8.230 nan 0.000 0.452 118 V N 1.047 120.861 119.914 -0.165 0.000 2.282 118 V HA -0.184 3.936 4.120 0.000 0.000 0.249 118 V C -0.077 176.028 176.094 0.018 0.000 1.057 118 V CA 2.224 64.484 62.300 -0.065 0.000 1.032 118 V CB -1.987 29.735 31.823 -0.168 0.000 0.645 118 V HN 0.430 nan 8.190 nan 0.000 0.447 119 P HA -0.091 nan 4.420 nan 0.000 0.237 119 P C 0.717 178.059 177.300 0.071 0.000 1.178 119 P CA 0.309 63.429 63.100 0.034 0.000 0.766 119 P CB -0.141 31.571 31.700 0.021 0.000 0.876 120 R N 1.651 122.195 120.500 0.073 0.000 2.566 120 R HA 0.000 4.341 4.340 0.000 0.000 0.273 120 R C -0.302 176.128 176.300 0.217 0.000 0.981 120 R CA 0.517 56.667 56.100 0.082 0.000 1.091 120 R CB 0.209 30.476 30.300 -0.056 0.000 0.924 120 R HN -0.072 nan 8.270 nan 0.000 0.411 121 R N 3.673 124.287 120.500 0.189 0.000 2.512 121 R HA 0.295 4.635 4.340 0.000 0.000 0.291 121 R C -1.634 174.811 176.300 0.243 0.000 1.097 121 R CA -0.728 55.525 56.100 0.255 0.000 0.940 121 R CB 1.996 32.400 30.300 0.173 0.000 1.198 121 R HN 0.364 nan 8.270 nan 0.000 0.429 122 V N 2.737 122.854 119.914 0.339 0.000 2.444 122 V HA 0.325 4.445 4.120 0.000 0.000 0.294 122 V C 0.390 176.643 176.094 0.266 0.000 1.022 122 V CA -0.880 61.577 62.300 0.263 0.000 0.850 122 V CB 2.151 34.131 31.823 0.262 0.000 0.992 122 V HN 0.545 nan 8.190 nan 0.000 0.426 123 E N 6.584 126.889 120.200 0.175 0.000 2.373 123 E HA 0.234 4.584 4.350 0.000 0.000 0.267 123 E C -2.194 174.449 176.600 0.071 0.000 1.032 123 E CA -1.358 55.108 56.400 0.111 0.000 0.889 123 E CB 1.058 30.810 29.700 0.086 0.000 0.984 123 E HN 0.480 nan 8.360 nan 0.000 0.425 124 P HA 0.063 nan 4.420 nan 0.000 0.274 124 P C -0.774 176.545 177.300 0.031 0.000 1.256 124 P CA -0.355 62.754 63.100 0.015 0.000 0.795 124 P CB 0.803 32.363 31.700 -0.233 0.000 1.038 125 T N 0.304 114.898 114.554 0.066 0.000 2.809 125 T HA 0.394 4.744 4.350 0.000 0.000 0.284 125 T C -0.307 174.420 174.700 0.045 0.000 0.992 125 T CA -0.394 61.738 62.100 0.053 0.000 0.957 125 T CB 0.820 69.730 68.868 0.070 0.000 0.942 125 T HN 0.090 nan 8.240 nan 0.000 0.439 126 V N 3.556 123.483 119.914 0.020 0.000 2.581 126 V HA 0.895 5.015 4.120 0.000 0.000 0.303 126 V C 0.147 176.270 176.094 0.047 0.000 1.041 126 V CA -0.847 61.459 62.300 0.009 0.000 0.907 126 V CB 1.719 33.516 31.823 -0.044 0.000 0.994 126 V HN 1.097 nan 8.190 nan 0.000 0.442 127 T N 0.741 115.340 114.554 0.076 0.000 3.295 127 T HA 0.644 4.994 4.350 0.000 0.000 0.331 127 T C -1.001 173.804 174.700 0.176 0.000 1.142 127 T CA -0.545 61.642 62.100 0.146 0.000 1.078 127 T CB 1.120 70.104 68.868 0.194 0.000 1.150 127 T HN 0.326 nan 8.240 nan 0.000 0.465 128 V N 3.714 123.742 119.914 0.191 0.000 2.973 128 V HA 0.947 5.067 4.120 0.000 0.000 0.314 128 V C -0.643 175.608 176.094 0.261 0.000 1.066 128 V CA -0.637 61.751 62.300 0.147 0.000 1.021 128 V CB 1.049 33.010 31.823 0.230 0.000 1.076 128 V HN 1.206 nan 8.190 nan 0.000 0.462 129 Y N 1.145 121.465 120.300 0.034 0.000 2.673 129 Y HA 0.561 5.112 4.550 0.000 0.000 0.357 129 Y C -3.545 172.292 175.900 -0.105 0.000 1.211 129 Y CA -2.337 55.772 58.100 0.015 0.000 1.307 129 Y CB 0.529 39.033 38.460 0.074 0.000 1.384 129 Y HN 0.407 nan 8.280 nan 0.000 0.499 130 P HA 0.600 nan 4.420 nan 0.000 0.284 130 P C -1.046 176.371 177.300 0.194 0.000 1.258 130 P CA -0.337 62.764 63.100 0.002 0.000 0.824 130 P CB 1.666 33.373 31.700 0.012 0.000 1.038 131 T N 2.852 117.465 114.554 0.100 0.000 3.422 131 T HA 0.395 4.745 4.350 0.000 0.000 0.327 131 T C -0.873 173.856 174.700 0.049 0.000 0.840 131 T CA -0.586 61.590 62.100 0.127 0.000 1.126 131 T CB 0.038 69.049 68.868 0.239 0.000 1.008 131 T HN 0.235 nan 8.240 nan 0.000 0.485 132 K N 1.115 121.542 120.400 0.045 0.000 2.685 132 K HA 0.409 4.729 4.320 0.000 0.000 0.290 132 K C -0.348 176.286 176.600 0.058 0.000 1.018 132 K CA -0.733 55.576 56.287 0.036 0.000 0.860 132 K CB 1.264 33.784 32.500 0.032 0.000 1.498 132 K HN 0.448 nan 8.250 nan 0.000 0.390 133 T N 1.471 116.069 114.554 0.073 0.000 2.795 133 T HA 0.004 4.354 4.350 0.000 0.000 0.314 133 T C 1.315 176.052 174.700 0.062 0.000 1.069 133 T CA 0.127 62.265 62.100 0.064 0.000 1.071 133 T CB 0.470 69.379 68.868 0.067 0.000 0.988 133 T HN 0.481 nan 8.240 nan 0.000 0.543 134 Q N 0.618 120.445 119.800 0.046 0.000 2.444 134 Q HA 0.062 4.402 4.340 0.000 0.000 0.206 134 Q C -1.026 174.989 176.000 0.025 0.000 0.948 134 Q CA -0.181 55.646 55.803 0.041 0.000 0.946 134 Q CB -0.360 28.402 28.738 0.039 0.000 1.027 134 Q HN 0.479 nan 8.270 nan 0.000 0.513 135 P HA -0.079 nan 4.420 nan 0.000 0.222 135 P C -0.349 176.934 177.300 -0.028 0.000 1.147 135 P CA 0.939 64.030 63.100 -0.015 0.000 0.790 135 P CB 0.129 31.807 31.700 -0.036 0.000 0.780 136 L N -2.365 118.851 121.223 -0.011 0.000 4.291 136 L HA -0.226 4.114 4.340 0.000 0.000 0.413 136 L C -0.084 176.731 176.870 -0.093 0.000 1.162 136 L CA 0.336 55.166 54.840 -0.017 0.000 0.961 136 L CB -2.512 39.544 42.059 -0.005 0.000 2.095 136 L HN 0.235 nan 8.230 nan 0.000 0.838 137 E N 0.281 120.369 120.200 -0.188 0.000 2.452 137 E HA 0.161 4.512 4.350 0.000 0.000 0.293 137 E C 0.585 176.824 176.600 -0.601 0.000 1.535 137 E CA -0.100 56.099 56.400 -0.334 0.000 1.816 137 E CB 0.211 29.715 29.700 -0.327 0.000 1.494 137 E HN 0.449 nan 8.360 nan 0.000 0.464 138 H N -0.771 118.177 119.070 -0.202 0.000 5.339 138 H HA 0.255 4.812 4.556 0.000 0.000 0.098 138 H C -0.071 174.932 175.328 -0.541 0.000 1.318 138 H CA -0.167 55.716 56.048 -0.275 0.000 0.235 138 H CB 1.079 30.772 29.762 -0.115 0.000 1.687 138 H HN 0.119 nan 8.280 nan 0.000 0.127 139 H N 1.367 120.507 119.070 0.116 0.000 2.838 139 H HA 0.091 4.647 4.556 0.000 0.000 0.234 139 H C -0.617 174.674 175.328 -0.062 0.000 1.397 139 H CA -0.476 55.571 56.048 -0.002 0.000 1.470 139 H CB 0.120 29.865 29.762 -0.028 0.000 1.974 139 H HN 0.404 nan 8.280 nan 0.000 0.625 140 N N 2.731 121.447 118.700 0.025 0.000 1.830 140 N HA -0.162 4.578 4.740 0.000 0.000 0.306 140 N C 0.145 175.552 175.510 -0.172 0.000 1.266 140 N CA 0.684 53.695 53.050 -0.065 0.000 0.920 140 N CB 0.245 38.683 38.487 -0.081 0.000 1.234 140 N HN 0.493 nan 8.380 nan 0.000 0.498 141 L N 2.780 123.911 121.223 -0.154 0.000 2.385 141 L HA 0.093 4.433 4.340 0.000 0.000 0.281 141 L C 0.646 177.318 176.870 -0.330 0.000 1.106 141 L CA -0.546 54.162 54.840 -0.220 0.000 0.856 141 L CB 0.259 42.230 42.059 -0.146 0.000 1.186 141 L HN 0.223 nan 8.230 nan 0.000 0.453 142 L N 5.479 126.405 121.223 -0.496 0.000 2.283 142 L HA 0.235 4.575 4.340 0.000 0.000 0.287 142 L C -0.062 176.585 176.870 -0.370 0.000 1.073 142 L CA 0.218 54.679 54.840 -0.632 0.000 0.822 142 L CB 1.242 42.699 42.059 -1.004 0.000 1.186 142 L HN 0.221 nan 8.230 nan 0.000 0.436 143 V N 4.025 123.711 119.914 -0.380 0.000 2.407 143 V HA 0.229 4.349 4.120 0.000 0.000 0.278 143 V C 0.026 175.974 176.094 -0.244 0.000 1.037 143 V CA -0.632 61.450 62.300 -0.363 0.000 0.900 143 V CB 1.312 32.665 31.823 -0.784 0.000 0.983 143 V HN 0.861 nan 8.190 nan 0.000 0.459 144 c N 5.218 123.824 118.600 0.010 0.000 2.258 144 c HA 0.571 5.141 4.570 0.000 0.000 0.321 144 c C 0.662 174.702 174.090 -0.083 0.000 1.168 144 c CA -0.359 55.928 56.329 -0.070 0.000 1.531 144 c CB -0.145 42.180 42.510 -0.309 0.000 2.095 144 c HN 0.919 nan 8.230 nan 0.000 0.449 145 S N 4.659 120.336 115.700 -0.039 0.000 2.410 145 S HA 0.598 5.068 4.470 0.000 0.000 0.304 145 S C -0.502 174.133 174.600 0.058 0.000 1.095 145 S CA -0.363 57.867 58.200 0.050 0.000 1.089 145 S CB 0.367 63.665 63.200 0.164 0.000 0.968 145 S HN 0.690 nan 8.310 nan 0.000 0.480 146 V N 6.069 126.026 119.914 0.072 0.000 2.313 146 V HA 0.532 4.653 4.120 0.000 0.000 0.278 146 V C 0.188 176.468 176.094 0.310 0.000 1.017 146 V CA -0.599 61.754 62.300 0.089 0.000 0.823 146 V CB 0.678 32.460 31.823 -0.068 0.000 1.010 146 V HN 0.930 nan 8.190 nan 0.000 0.443 147 S N 1.924 117.787 115.700 0.271 0.000 2.677 147 S HA 0.687 5.157 4.470 0.000 0.000 0.304 147 S C -0.138 174.598 174.600 0.226 0.000 1.108 147 S CA -0.289 58.056 58.200 0.241 0.000 0.944 147 S CB 1.712 64.987 63.200 0.125 0.000 1.127 147 S HN 0.937 nan 8.310 nan 0.000 0.511 148 D N -0.477 119.964 120.400 0.068 0.000 2.699 148 D HA -0.169 4.471 4.640 0.000 0.000 0.239 148 D C -0.470 175.918 176.300 0.147 0.000 1.136 148 D CA 1.288 55.323 54.000 0.057 0.000 0.668 148 D CB -1.989 38.857 40.800 0.076 0.000 1.060 148 D HN 0.670 nan 8.370 nan 0.000 0.429 149 F N -1.359 118.657 119.950 0.109 0.000 2.598 149 F HA 0.809 5.336 4.527 0.000 0.000 0.327 149 F C -1.057 174.939 175.800 0.327 0.000 1.057 149 F CA -1.427 56.624 58.000 0.084 0.000 0.957 149 F CB 1.369 40.238 39.000 -0.218 0.000 1.278 149 F HN -0.055 nan 8.300 nan 0.000 0.484 150 Y N 2.267 122.859 120.300 0.487 0.000 2.474 150 Y HA 0.487 5.037 4.550 0.000 0.000 0.326 150 Y C -2.961 173.237 175.900 0.496 0.000 1.160 150 Y CA -2.240 56.154 58.100 0.490 0.000 1.056 150 Y CB 2.343 41.029 38.460 0.376 0.000 1.330 150 Y HN 0.547 nan 8.280 nan 0.000 0.447 151 P HA 0.180 nan 4.420 nan 0.000 0.286 151 P C 0.421 177.514 177.300 -0.345 0.000 1.293 151 P CA 0.571 63.219 63.100 -0.753 0.000 0.770 151 P CB 0.975 32.368 31.700 -0.511 0.000 1.206 152 G N -0.154 108.165 108.800 -0.802 0.000 2.418 152 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 152 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 152 G C 0.615 175.382 174.900 -0.222 0.000 1.158 152 G CA 0.092 44.673 45.100 -0.867 0.000 0.771 152 G HN 0.557 nan 8.290 nan 0.000 0.545 153 N N 0.758 119.336 118.700 -0.203 0.000 2.160 153 N HA 0.025 4.765 4.740 0.000 0.000 0.283 153 N C -0.477 174.999 175.510 -0.056 0.000 1.363 153 N CA 0.896 53.871 53.050 -0.125 0.000 0.848 153 N CB 0.887 39.285 38.487 -0.149 0.000 1.127 153 N HN 0.408 nan 8.380 nan 0.000 0.493 154 I N 0.359 120.882 120.570 -0.078 0.000 2.800 154 I HA 0.112 4.282 4.170 0.000 0.000 0.294 154 I C -1.576 174.475 176.117 -0.110 0.000 1.538 154 I CA -0.604 60.627 61.300 -0.115 0.000 1.010 154 I CB 2.083 39.887 38.000 -0.327 0.000 1.381 154 I HN 0.142 nan 8.210 nan 0.000 0.462 155 E N 5.735 125.871 120.200 -0.106 0.000 2.176 155 E HA 0.474 4.824 4.350 0.000 0.000 0.267 155 E C -1.350 175.188 176.600 -0.104 0.000 0.893 155 E CA -0.490 55.863 56.400 -0.078 0.000 0.761 155 E CB 2.660 32.334 29.700 -0.043 0.000 1.133 155 E HN 0.324 nan 8.360 nan 0.000 0.409 156 V N 4.852 124.707 119.914 -0.098 0.000 2.305 156 V HA 0.359 4.479 4.120 0.000 0.000 0.275 156 V C 0.121 176.147 176.094 -0.113 0.000 1.020 156 V CA -0.563 61.651 62.300 -0.143 0.000 0.811 156 V CB 0.903 32.628 31.823 -0.163 0.000 1.031 156 V HN 0.388 nan 8.190 nan 0.000 0.439 157 R N 2.768 123.230 120.500 -0.064 0.000 2.604 157 R HA 0.506 4.846 4.340 0.000 0.000 0.287 157 R C -1.342 175.003 176.300 0.074 0.000 0.970 157 R CA -0.539 55.599 56.100 0.063 0.000 0.946 157 R CB 2.283 32.754 30.300 0.285 0.000 1.127 157 R HN 0.569 nan 8.270 nan 0.000 0.473 158 W N 1.966 123.349 121.300 0.137 0.000 2.529 158 W HA 0.389 5.049 4.660 0.000 0.000 0.321 158 W C -0.935 175.655 176.519 0.119 0.000 1.047 158 W CA -0.515 56.935 57.345 0.175 0.000 1.216 158 W CB 1.221 30.714 29.460 0.056 0.000 1.357 158 W HN 0.355 nan 8.180 nan 0.000 0.489 159 F N 3.364 123.598 119.950 0.474 0.000 2.496 159 F HA 0.341 4.869 4.527 0.001 0.000 0.341 159 F C 0.201 176.131 175.800 0.218 0.000 1.134 159 F CA -1.257 56.896 58.000 0.254 0.000 0.968 159 F CB 1.439 40.529 39.000 0.151 0.000 1.205 159 F HN 0.160 nan 8.300 nan 0.000 0.436 160 R N 4.266 124.883 120.500 0.196 0.000 2.205 160 R HA 0.259 4.599 4.340 0.000 0.000 0.342 160 R C -0.229 176.007 176.300 -0.107 0.000 1.058 160 R CA -0.068 55.978 56.100 -0.089 0.000 0.904 160 R CB -0.023 30.231 30.300 -0.076 0.000 1.089 160 R HN 0.765 nan 8.270 nan 0.000 0.471 161 N N 3.682 122.296 118.700 -0.144 0.000 2.696 161 N HA -0.193 4.548 4.740 0.000 0.000 0.256 161 N C 0.649 176.182 175.510 0.040 0.000 1.031 161 N CA 1.331 54.343 53.050 -0.064 0.000 0.730 161 N CB -1.130 37.298 38.487 -0.099 0.000 0.894 161 N HN 1.082 nan 8.380 nan 0.000 0.544 162 G N -0.725 108.155 108.800 0.133 0.000 2.205 162 G HA2 -0.388 3.573 3.960 0.000 0.000 0.269 162 G HA3 -0.388 3.573 3.960 0.000 0.000 0.269 162 G C 0.077 175.136 174.900 0.265 0.000 0.977 162 G CA 1.201 46.431 45.100 0.217 0.000 0.652 162 G HN 0.576 nan 8.290 nan 0.000 0.539 163 K N 1.158 121.643 120.400 0.141 0.000 2.268 163 K HA 0.357 4.678 4.320 0.000 0.000 0.276 163 K C 0.272 176.823 176.600 -0.082 0.000 1.080 163 K CA -0.447 55.859 56.287 0.032 0.000 0.910 163 K CB 1.275 33.773 32.500 -0.003 0.000 1.163 163 K HN 0.485 nan 8.250 nan 0.000 0.465 164 E N 3.813 123.805 120.200 -0.345 0.000 2.606 164 E HA -0.118 4.232 4.350 0.000 0.000 0.248 164 E C -0.462 175.965 176.600 -0.289 0.000 1.005 164 E CA 0.025 55.999 56.400 -0.710 0.000 0.946 164 E CB 0.473 29.607 29.700 -0.943 0.000 0.928 164 E HN 0.245 nan 8.360 nan 0.000 0.494 165 E N 4.805 124.919 120.200 -0.143 0.000 2.238 165 E HA -0.023 4.327 4.350 0.000 0.000 0.264 165 E C -0.221 176.346 176.600 -0.055 0.000 1.136 165 E CA 0.354 56.727 56.400 -0.044 0.000 0.929 165 E CB 0.871 30.586 29.700 0.025 0.000 1.010 165 E HN 0.491 nan 8.360 nan 0.000 0.440 166 K N 1.294 121.654 120.400 -0.067 0.000 2.440 166 K HA 0.077 4.397 4.320 0.000 0.000 0.206 166 K C 0.031 176.607 176.600 -0.039 0.000 1.025 166 K CA 0.098 56.352 56.287 -0.055 0.000 1.135 166 K CB 0.545 33.006 32.500 -0.065 0.000 0.856 166 K HN 0.485 nan 8.250 nan 0.000 0.502 167 T N -5.004 109.526 114.554 -0.040 0.000 2.889 167 T HA 0.458 4.808 4.350 0.000 0.000 0.315 167 T C 0.602 175.265 174.700 -0.062 0.000 1.291 167 T CA -0.177 61.895 62.100 -0.046 0.000 1.028 167 T CB 1.827 70.666 68.868 -0.049 0.000 1.235 167 T HN 0.119 nan 8.240 nan 0.000 0.491 168 G N 1.233 109.991 108.800 -0.071 0.000 2.148 168 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 168 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 168 G C 0.100 174.946 174.900 -0.090 0.000 0.981 168 G CA 0.078 45.117 45.100 -0.103 0.000 0.670 168 G HN 1.027 nan 8.290 nan 0.000 0.528 169 I N 1.504 122.049 120.570 -0.041 0.000 2.347 169 I HA 0.278 4.448 4.170 0.000 0.000 0.294 169 I C 0.387 176.508 176.117 0.007 0.000 1.090 169 I CA -0.386 60.918 61.300 0.006 0.000 1.314 169 I CB 1.148 39.190 38.000 0.070 0.000 1.423 169 I HN -0.125 nan 8.210 nan 0.000 0.503 170 V N 6.302 126.214 119.914 -0.003 0.000 2.350 170 V HA 0.274 4.394 4.120 0.000 0.000 0.276 170 V C 0.240 176.346 176.094 0.020 0.000 1.028 170 V CA -0.057 62.241 62.300 -0.003 0.000 0.860 170 V CB 1.397 33.205 31.823 -0.025 0.000 0.990 170 V HN 0.779 nan 8.190 nan 0.000 0.453 171 S N 2.979 118.694 115.700 0.024 0.000 2.689 171 S HA 0.531 5.001 4.470 0.000 0.000 0.306 171 S C 1.055 175.671 174.600 0.027 0.000 1.104 171 S CA 0.191 58.411 58.200 0.033 0.000 0.973 171 S CB 2.138 65.361 63.200 0.040 0.000 1.121 171 S HN 0.857 nan 8.310 nan 0.000 0.523 172 T N -0.367 114.207 114.554 0.034 0.000 3.014 172 T HA 0.541 4.891 4.350 0.000 0.000 0.250 172 T C 1.222 175.945 174.700 0.039 0.000 1.060 172 T CA 0.502 62.622 62.100 0.033 0.000 1.040 172 T CB -0.621 68.270 68.868 0.039 0.000 0.971 172 T HN 1.668 nan 8.240 nan 0.000 0.497 173 G N 1.487 110.315 108.800 0.046 0.000 2.725 173 G HA2 -0.033 3.927 3.960 0.000 0.000 0.220 173 G HA3 -0.033 3.927 3.960 0.000 0.000 0.220 173 G C -0.742 174.204 174.900 0.077 0.000 1.357 173 G CA -0.515 44.615 45.100 0.050 0.000 0.866 173 G HN 0.653 nan 8.290 nan 0.000 0.548 174 L N -0.407 120.867 121.223 0.084 0.000 2.416 174 L HA 0.597 4.938 4.340 0.000 0.000 0.272 174 L C 0.457 177.415 176.870 0.147 0.000 1.161 174 L CA -0.023 54.897 54.840 0.133 0.000 0.845 174 L CB 1.255 43.363 42.059 0.082 0.000 1.119 174 L HN 0.790 nan 8.230 nan 0.000 0.464 175 V N 6.086 126.108 119.914 0.179 0.000 2.483 175 V HA 0.451 4.571 4.120 0.000 0.000 0.297 175 V C 0.001 176.121 176.094 0.044 0.000 1.027 175 V CA -0.777 61.580 62.300 0.095 0.000 0.855 175 V CB 1.515 33.362 31.823 0.040 0.000 0.995 175 V HN 0.754 nan 8.190 nan 0.000 0.424 176 R N 3.595 124.056 120.500 -0.065 0.000 2.265 176 R HA 0.285 4.626 4.340 0.000 0.000 0.314 176 R C 0.555 176.653 176.300 -0.337 0.000 1.053 176 R CA -0.316 55.544 56.100 -0.400 0.000 0.931 176 R CB 0.582 30.699 30.300 -0.305 0.000 1.024 176 R HN 0.694 nan 8.270 nan 0.000 0.457 177 N N 2.691 121.136 118.700 -0.425 0.000 2.412 177 N HA 0.044 4.784 4.740 0.000 0.000 0.184 177 N C 1.042 176.428 175.510 -0.208 0.000 1.101 177 N CA 0.908 53.808 53.050 -0.251 0.000 0.881 177 N CB 0.793 39.155 38.487 -0.207 0.000 0.969 177 N HN 0.925 nan 8.380 nan 0.000 0.459 178 G N 1.693 110.329 108.800 -0.273 0.000 2.267 178 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 178 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 178 G C 0.089 174.917 174.900 -0.119 0.000 0.998 178 G CA 0.638 45.621 45.100 -0.195 0.000 0.620 178 G HN 0.540 nan 8.290 nan 0.000 0.529 179 D N -1.536 118.814 120.400 -0.083 0.000 2.894 179 D HA 0.344 4.984 4.640 0.000 0.000 0.273 179 D C 0.536 176.945 176.300 0.182 0.000 1.328 179 D CA -1.214 52.828 54.000 0.069 0.000 0.845 179 D CB -0.915 39.903 40.800 0.030 0.000 1.072 179 D HN 0.610 nan 8.370 nan 0.000 0.484 180 W N 0.350 121.562 121.300 -0.147 0.000 5.121 180 W HA -0.224 4.436 4.660 0.000 0.000 0.372 180 W C -0.176 176.336 176.519 -0.012 0.000 1.394 180 W CA 1.000 58.278 57.345 -0.112 0.000 0.885 180 W CB -2.590 26.729 29.460 -0.236 0.000 2.520 180 W HN 0.376 nan 8.180 nan 0.000 1.455 181 T N -3.155 111.385 114.554 -0.024 0.000 2.923 181 T HA 0.787 5.137 4.350 0.000 0.000 0.311 181 T C -0.680 173.783 174.700 -0.396 0.000 1.183 181 T CA -1.027 61.061 62.100 -0.021 0.000 1.020 181 T CB 2.093 70.954 68.868 -0.011 0.000 1.165 181 T HN -0.065 nan 8.240 nan 0.000 0.482 182 F N 0.863 120.548 119.950 -0.443 0.000 2.618 182 F HA 0.792 5.319 4.527 0.000 0.000 0.332 182 F C 0.248 175.504 175.800 -0.906 0.000 1.061 182 F CA -0.691 56.882 58.000 -0.712 0.000 0.974 182 F CB 2.247 40.660 39.000 -0.977 0.000 1.310 182 F HN 0.931 nan 8.300 nan 0.000 0.491 183 Q N -0.517 119.088 119.800 -0.325 0.000 2.534 183 Q HA 0.727 5.067 4.340 0.000 0.000 0.290 183 Q C -1.663 174.434 176.000 0.162 0.000 0.991 183 Q CA -1.011 54.768 55.803 -0.039 0.000 0.783 183 Q CB 2.614 31.352 28.738 -0.001 0.000 1.470 183 Q HN 0.635 nan 8.270 nan 0.000 0.406 184 T N 0.478 115.182 114.554 0.251 0.000 2.886 184 T HA 0.526 4.877 4.350 0.000 0.000 0.330 184 T C -2.014 172.757 174.700 0.119 0.000 1.488 184 T CA -0.595 61.618 62.100 0.188 0.000 1.054 184 T CB 1.347 70.356 68.868 0.235 0.000 1.348 184 T HN 0.562 nan 8.240 nan 0.000 0.489 185 L N 3.776 125.045 121.223 0.078 0.000 2.377 185 L HA 0.600 4.940 4.340 0.000 0.000 0.270 185 L C -0.759 176.137 176.870 0.044 0.000 0.991 185 L CA -0.980 53.889 54.840 0.047 0.000 0.851 185 L CB 1.933 44.017 42.059 0.041 0.000 1.218 185 L HN 0.405 nan 8.230 nan 0.000 0.420 186 V N 4.370 124.312 119.914 0.047 0.000 2.294 186 V HA 0.387 4.507 4.120 0.000 0.000 0.272 186 V C 0.454 176.708 176.094 0.266 0.000 1.027 186 V CA -0.251 62.114 62.300 0.108 0.000 0.823 186 V CB 1.068 32.920 31.823 0.048 0.000 1.030 186 V HN 0.723 nan 8.190 nan 0.000 0.457 187 M N 4.703 124.396 119.600 0.154 0.000 2.368 187 M HA 0.607 5.087 4.480 0.000 0.000 0.311 187 M C -0.837 175.440 176.300 -0.039 0.000 1.168 187 M CA -0.672 54.667 55.300 0.066 0.000 1.044 187 M CB 1.577 34.148 32.600 -0.049 0.000 1.506 187 M HN 0.406 nan 8.290 nan 0.000 0.475 188 L N 1.492 122.518 121.223 -0.329 0.000 2.439 188 L HA 0.370 4.710 4.340 0.000 0.000 0.270 188 L C -1.034 175.579 176.870 -0.428 0.000 0.972 188 L CA -0.092 54.439 54.840 -0.514 0.000 0.836 188 L CB 1.812 43.180 42.059 -1.151 0.000 1.255 188 L HN 0.617 nan 8.230 nan 0.000 0.404 189 E N 3.937 123.964 120.200 -0.288 0.000 2.257 189 E HA 0.562 4.912 4.350 0.000 0.000 0.278 189 E C -0.792 175.660 176.600 -0.246 0.000 1.049 189 E CA -0.015 56.249 56.400 -0.227 0.000 0.876 189 E CB 0.750 30.318 29.700 -0.219 0.000 1.035 189 E HN 0.669 nan 8.360 nan 0.000 0.419 190 T N 0.403 114.827 114.554 -0.215 0.000 2.722 190 T HA 0.145 4.495 4.350 0.000 0.000 0.314 190 T C -0.996 173.637 174.700 -0.113 0.000 1.675 190 T CA -0.789 61.205 62.100 -0.176 0.000 1.003 190 T CB 1.184 69.866 68.868 -0.309 0.000 1.602 190 T HN 0.134 nan 8.240 nan 0.000 0.496 191 V N 2.768 122.668 119.914 -0.022 0.000 2.277 191 V HA 0.344 4.464 4.120 0.000 0.000 0.269 191 V C -2.281 173.855 176.094 0.071 0.000 1.036 191 V CA -1.724 60.592 62.300 0.026 0.000 0.821 191 V CB 0.466 32.327 31.823 0.063 0.000 1.052 191 V HN 0.670 nan 8.190 nan 0.000 0.462 192 P HA 0.026 nan 4.420 nan 0.000 0.266 192 P C -0.556 176.892 177.300 0.246 0.000 1.180 192 P CA 0.532 63.789 63.100 0.261 0.000 0.765 192 P CB 0.258 32.209 31.700 0.417 0.000 0.806 193 Q N 0.415 120.392 119.800 0.295 0.000 2.281 193 Q HA 0.194 4.535 4.340 0.000 0.000 0.263 193 Q C 0.146 176.226 176.000 0.133 0.000 0.989 193 Q CA -0.491 55.416 55.803 0.174 0.000 0.852 193 Q CB 1.519 30.348 28.738 0.152 0.000 1.337 193 Q HN 0.449 nan 8.270 nan 0.000 0.418 194 S N 0.085 115.818 115.700 0.056 0.000 2.795 194 S HA -0.020 4.450 4.470 0.000 0.000 0.236 194 S C 0.997 175.605 174.600 0.014 0.000 0.973 194 S CA 0.809 59.013 58.200 0.006 0.000 0.982 194 S CB -0.138 63.050 63.200 -0.019 0.000 0.786 194 S HN 0.803 nan 8.310 nan 0.000 0.538 195 G N -0.136 108.685 108.800 0.036 0.000 3.104 195 G HA2 0.302 4.262 3.960 0.000 0.000 0.237 195 G HA3 0.302 4.262 3.960 0.000 0.000 0.237 195 G C -0.038 174.867 174.900 0.008 0.000 1.035 195 G CA -0.460 44.651 45.100 0.018 0.000 0.844 195 G HN 0.539 nan 8.290 nan 0.000 0.531 196 E N 0.102 120.317 120.200 0.025 0.000 2.212 196 E HA 0.547 4.897 4.350 0.000 0.000 0.268 196 E C -1.344 175.224 176.600 -0.055 0.000 0.902 196 E CA -0.688 55.672 56.400 -0.067 0.000 0.779 196 E CB 3.167 32.794 29.700 -0.122 0.000 1.172 196 E HN -0.101 nan 8.360 nan 0.000 0.409 197 V N 3.651 123.480 119.914 -0.141 0.000 2.326 197 V HA 0.220 4.341 4.120 0.000 0.000 0.281 197 V C -1.251 174.827 176.094 -0.026 0.000 1.015 197 V CA -0.769 61.537 62.300 0.009 0.000 0.823 197 V CB -0.020 31.830 31.823 0.044 0.000 1.009 197 V HN 0.564 nan 8.190 nan 0.000 0.436 198 Y N 2.364 122.831 120.300 0.278 0.000 2.327 198 Y HA 0.558 5.108 4.550 0.000 0.000 0.336 198 Y C 0.962 177.162 175.900 0.500 0.000 1.035 198 Y CA -0.376 57.916 58.100 0.320 0.000 1.165 198 Y CB 1.355 39.888 38.460 0.121 0.000 1.181 198 Y HN 0.494 nan 8.280 nan 0.000 0.494 199 T N 2.657 117.602 114.554 0.653 0.000 2.829 199 T HA 0.292 4.642 4.350 0.000 0.000 0.280 199 T C -1.084 173.806 174.700 0.317 0.000 0.999 199 T CA -0.620 61.743 62.100 0.438 0.000 0.983 199 T CB 1.144 70.118 68.868 0.176 0.000 0.968 199 T HN 0.765 nan 8.240 nan 0.000 0.446 200 c N 4.816 123.327 118.600 -0.150 0.000 2.258 200 c HA 0.534 5.104 4.570 0.000 0.000 0.321 200 c C 0.298 174.179 174.090 -0.347 0.000 1.168 200 c CA -0.560 55.362 56.329 -0.678 0.000 1.531 200 c CB -0.944 40.862 42.510 -1.173 0.000 2.095 200 c HN 0.992 nan 8.230 nan 0.000 0.449 201 Q N 4.224 123.884 119.800 -0.233 0.000 2.259 201 Q HA 0.670 5.010 4.340 0.000 0.000 0.249 201 Q C -1.336 174.558 176.000 -0.176 0.000 0.914 201 Q CA -0.226 55.461 55.803 -0.192 0.000 0.904 201 Q CB 1.231 29.853 28.738 -0.193 0.000 1.213 201 Q HN 0.653 nan 8.270 nan 0.000 0.428 202 V N 3.850 123.669 119.914 -0.158 0.000 2.569 202 V HA 0.383 4.503 4.120 0.000 0.000 0.301 202 V C -0.975 175.049 176.094 -0.117 0.000 1.044 202 V CA -0.704 61.500 62.300 -0.160 0.000 0.874 202 V CB 1.809 33.518 31.823 -0.190 0.000 1.002 202 V HN 0.892 nan 8.190 nan 0.000 0.424 203 E N 3.902 124.043 120.200 -0.098 0.000 2.238 203 E HA 0.682 5.033 4.350 0.000 0.000 0.267 203 E C -1.258 175.336 176.600 -0.010 0.000 0.887 203 E CA -0.732 55.636 56.400 -0.053 0.000 0.769 203 E CB 2.592 32.265 29.700 -0.045 0.000 1.187 203 E HN 0.778 nan 8.360 nan 0.000 0.416 204 H N 2.628 121.620 119.070 -0.130 0.000 3.120 204 H HA 0.067 4.623 4.556 0.000 0.000 0.314 204 H C -2.596 172.689 175.328 -0.072 0.000 1.151 204 H CA -1.236 54.731 56.048 -0.136 0.000 1.404 204 H CB 1.735 31.358 29.762 -0.231 0.000 2.031 204 H HN 0.172 nan 8.280 nan 0.000 0.513 205 P HA -0.284 nan 4.420 nan 0.000 0.222 205 P C 1.535 178.734 177.300 -0.169 0.000 1.154 205 P CA 3.184 66.059 63.100 -0.375 0.000 0.874 205 P CB 0.141 31.573 31.700 -0.446 0.000 0.787 206 S N -1.772 113.894 115.700 -0.055 0.000 2.371 206 S HA -0.060 4.410 4.470 0.000 0.000 0.224 206 S C 1.060 175.745 174.600 0.141 0.000 1.029 206 S CA 0.442 58.752 58.200 0.184 0.000 0.978 206 S CB -1.354 62.087 63.200 0.400 0.000 0.833 206 S HN 0.006 nan 8.310 nan 0.000 0.466 207 L N 1.317 122.642 121.223 0.170 0.000 2.444 207 L HA 0.189 4.530 4.340 0.000 0.000 0.251 207 L C 1.771 178.662 176.870 0.036 0.000 1.247 207 L CA 0.405 55.293 54.840 0.081 0.000 0.825 207 L CB 0.129 42.224 42.059 0.060 0.000 1.129 207 L HN 0.391 nan 8.230 nan 0.000 0.527 208 T N -4.839 109.726 114.554 0.018 0.000 3.010 208 T HA 0.202 4.553 4.350 0.000 0.000 0.252 208 T C -0.041 174.656 174.700 -0.005 0.000 0.963 208 T CA -0.236 61.868 62.100 0.006 0.000 0.952 208 T CB 0.535 69.407 68.868 0.008 0.000 1.182 208 T HN 0.440 nan 8.240 nan 0.000 0.495 209 D N 2.333 122.728 120.400 -0.008 0.000 2.863 209 D HA 0.372 5.012 4.640 0.000 0.000 0.245 209 D C -2.975 173.306 176.300 -0.031 0.000 1.211 209 D CA -1.440 52.548 54.000 -0.020 0.000 0.888 209 D CB 2.336 43.124 40.800 -0.020 0.000 1.483 209 D HN -0.019 nan 8.370 nan 0.000 0.533 210 P HA -0.092 nan 4.420 nan 0.000 0.259 210 P C -0.183 177.075 177.300 -0.071 0.000 1.155 210 P CA 0.146 63.208 63.100 -0.063 0.000 0.759 210 P CB 0.496 32.148 31.700 -0.081 0.000 0.753 211 V N 4.583 124.452 119.914 -0.074 0.000 2.446 211 V HA 0.128 4.248 4.120 0.000 0.000 0.276 211 V C 0.809 176.847 176.094 -0.093 0.000 1.030 211 V CA 0.336 62.593 62.300 -0.071 0.000 1.033 211 V CB 0.207 31.987 31.823 -0.071 0.000 0.993 211 V HN 0.661 nan 8.190 nan 0.000 0.477 212 T N 3.070 117.577 114.554 -0.078 0.000 2.779 212 T HA 0.753 5.103 4.350 0.000 0.000 0.280 212 T C -0.701 173.974 174.700 -0.042 0.000 0.987 212 T CA -0.696 61.352 62.100 -0.087 0.000 0.966 212 T CB 1.545 70.357 68.868 -0.093 0.000 0.933 212 T HN 0.246 nan 8.240 nan 0.000 0.442 213 V N 2.971 122.866 119.914 -0.032 0.000 2.680 213 V HA 0.551 4.671 4.120 0.000 0.000 0.309 213 V C -0.109 176.052 176.094 0.111 0.000 1.052 213 V CA -0.880 61.441 62.300 0.035 0.000 0.908 213 V CB 1.890 33.730 31.823 0.027 0.000 1.001 213 V HN 0.970 nan 8.190 nan 0.000 0.431 214 E N 1.473 121.774 120.200 0.168 0.000 2.299 214 E HA 0.583 4.934 4.350 0.000 0.000 0.260 214 E C -1.524 175.309 176.600 0.388 0.000 0.944 214 E CA -0.572 55.980 56.400 0.253 0.000 0.815 214 E CB 2.947 32.744 29.700 0.162 0.000 1.252 214 E HN 0.604 nan 8.360 nan 0.000 0.418 215 W N 0.000 121.422 121.300 0.202 0.000 2.388 215 W HA 0.000 4.660 4.660 0.001 0.000 0.303 215 W CA 0.000 57.460 57.345 0.192 0.000 1.226 215 W CB 0.000 29.596 29.460 0.226 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535