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 1pfz_1_C DATA FIRST_RESID 9 DATA SEQUENCE VDFQNIMFYG DAEVGDNQQP FTFILDTGSA NLWVPSVKcT TAGcLTKHLY DATA SEQUENCE DSSKSRTYEK DGTKVEMXXE HLTVSGFFSK DLVTVGNLSL PYKFIEVIDT DATA SEQUENCE NGFEPTYTAS TFDGILGLGW KDLSIGSVDP IVVELKNQNK IENALFTFYL DATA SEQUENCE PVHDKHTGFL TIGGIEERFY EGPLTYEKLN HDLYWQITLD AHVGNIMLEK DATA SEQUENCE ANCIVDSGTS AITVPTDFLN KMLQNLDVIK VPFLPFYVTL cNNSKLPTFE DATA SEQUENCE FTSENGKYTL EPEYYLQHIE DVGPGLcMLN IIGLDFPVPT FILGDPFMRK DATA SEQUENCE YFTVFDYDNH SVGIALAKKN L 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.062 176.094 -0.054 0.000 1.182 9 V CA 0.000 62.317 62.300 0.029 0.000 1.235 9 V CB 0.000 31.868 31.823 0.074 0.000 1.184 10 D N 3.992 124.380 120.400 -0.020 0.000 2.891 10 D HA 0.598 5.238 4.640 0.000 0.000 0.224 10 D C -0.842 175.448 176.300 -0.018 0.000 1.321 10 D CA -0.159 53.757 54.000 -0.140 0.000 0.929 10 D CB 1.994 42.767 40.800 -0.046 0.000 1.551 10 D HN 0.867 nan 8.370 nan 0.000 0.574 11 F N 0.868 120.834 119.950 0.027 0.000 2.777 11 F HA 0.393 4.920 4.527 0.000 0.000 0.361 11 F C -0.143 175.662 175.800 0.008 0.000 1.254 11 F CA -0.750 57.266 58.000 0.027 0.000 1.181 11 F CB -0.053 38.964 39.000 0.028 0.000 1.082 11 F HN -0.045 nan 8.300 nan 0.000 0.510 12 Q N 2.020 121.791 119.800 -0.047 0.000 2.288 12 Q HA 0.236 4.576 4.340 0.000 0.000 0.258 12 Q C -0.864 175.147 176.000 0.017 0.000 0.957 12 Q CA 0.122 55.908 55.803 -0.028 0.000 0.919 12 Q CB 1.561 30.232 28.738 -0.112 0.000 1.185 12 Q HN 0.353 nan 8.270 nan 0.000 0.408 13 N N 2.932 121.637 118.700 0.007 0.000 2.621 13 N HA 0.300 5.040 4.740 0.000 0.000 0.237 13 N C -1.009 174.461 175.510 -0.067 0.000 0.997 13 N CA -0.196 52.843 53.050 -0.018 0.000 0.918 13 N CB 0.380 38.843 38.487 -0.040 0.000 1.122 13 N HN 0.450 nan 8.380 nan 0.000 0.510 14 I N 2.968 123.511 120.570 -0.046 0.000 2.352 14 I HA 0.208 4.378 4.170 0.000 0.000 0.290 14 I C 0.230 176.244 176.117 -0.173 0.000 1.036 14 I CA -0.044 61.146 61.300 -0.184 0.000 1.336 14 I CB 0.699 38.588 38.000 -0.186 0.000 1.407 14 I HN 0.265 nan 8.210 nan 0.000 0.497 15 M N 7.073 126.507 119.600 -0.276 0.000 2.047 15 M HA 0.401 4.881 4.480 0.000 0.000 0.342 15 M C -1.034 175.178 176.300 -0.148 0.000 1.058 15 M CA -0.333 54.898 55.300 -0.115 0.000 0.991 15 M CB 0.628 33.174 32.600 -0.091 0.000 1.474 15 M HN 0.303 nan 8.290 nan 0.000 0.419 16 F N 2.743 122.737 119.950 0.073 0.000 2.404 16 F HA 0.416 4.943 4.527 0.000 0.000 0.345 16 F C -0.423 175.504 175.800 0.211 0.000 1.110 16 F CA -0.555 57.521 58.000 0.127 0.000 1.130 16 F CB 0.675 39.741 39.000 0.110 0.000 1.129 16 F HN 0.368 nan 8.300 nan 0.000 0.500 17 Y N 1.206 121.663 120.300 0.263 0.000 2.346 17 Y HA 0.562 5.112 4.550 0.000 0.000 0.332 17 Y C 0.240 176.298 175.900 0.263 0.000 0.985 17 Y CA -1.562 56.662 58.100 0.207 0.000 1.112 17 Y CB 2.105 40.650 38.460 0.141 0.000 1.170 17 Y HN 0.627 nan 8.280 nan 0.000 0.447 18 G N 3.224 111.856 108.800 -0.280 0.000 3.277 18 G HA2 0.062 4.022 3.960 0.000 0.000 0.243 18 G HA3 0.062 4.022 3.960 0.000 0.000 0.243 18 G C 0.067 174.769 174.900 -0.329 0.000 1.107 18 G CA -0.084 44.898 45.100 -0.196 0.000 0.771 18 G HN 0.632 nan 8.290 nan 0.000 0.544 19 D N 0.956 120.850 120.400 -0.844 0.000 2.424 19 D HA 0.283 4.923 4.640 0.000 0.000 0.220 19 D C 1.177 177.372 176.300 -0.174 0.000 1.150 19 D CA -0.023 53.733 54.000 -0.406 0.000 0.831 19 D CB 1.142 41.810 40.800 -0.219 0.000 0.981 19 D HN 0.274 nan 8.370 nan 0.000 0.500 20 A N 0.840 123.597 122.820 -0.105 0.000 2.354 20 A HA 0.374 4.694 4.320 0.000 0.000 0.269 20 A C 0.264 178.002 177.584 0.256 0.000 1.109 20 A CA -0.121 52.007 52.037 0.152 0.000 0.800 20 A CB 0.952 20.002 19.000 0.082 0.000 1.045 20 A HN -0.024 nan 8.150 nan 0.000 0.489 21 E N 0.377 120.689 120.200 0.187 0.000 2.238 21 E HA 0.560 4.910 4.350 0.000 0.000 0.267 21 E C -1.564 175.137 176.600 0.169 0.000 0.887 21 E CA -0.759 55.795 56.400 0.257 0.000 0.769 21 E CB 2.389 32.191 29.700 0.171 0.000 1.187 21 E HN 0.317 nan 8.360 nan 0.000 0.416 22 V N 2.522 122.589 119.914 0.254 0.000 2.419 22 V HA 0.581 4.702 4.120 0.000 0.000 0.287 22 V C 0.331 176.570 176.094 0.241 0.000 1.017 22 V CA -0.127 62.167 62.300 -0.011 0.000 0.844 22 V CB 0.747 32.276 31.823 -0.490 0.000 1.011 22 V HN 0.964 nan 8.190 nan 0.000 0.429 23 G N 4.994 113.936 108.800 0.237 0.000 2.796 23 G HA2 -0.052 3.908 3.960 0.000 0.000 0.226 23 G HA3 -0.052 3.908 3.960 0.000 0.000 0.226 23 G C -0.779 174.280 174.900 0.264 0.000 1.381 23 G CA 0.127 45.433 45.100 0.343 0.000 0.867 23 G HN 1.100 nan 8.290 nan 0.000 0.552 24 D N -1.149 119.380 120.400 0.215 0.000 2.450 24 D HA 0.596 5.236 4.640 0.000 0.000 0.238 24 D C 0.692 177.055 176.300 0.105 0.000 1.020 24 D CA -0.464 53.621 54.000 0.142 0.000 1.010 24 D CB 0.595 41.461 40.800 0.109 0.000 1.342 24 D HN 0.786 nan 8.370 nan 0.000 0.530 25 N N -0.039 118.696 118.700 0.059 0.000 2.754 25 N HA -0.151 4.590 4.740 0.000 0.000 0.248 25 N C -0.883 174.626 175.510 -0.002 0.000 1.093 25 N CA 0.640 53.702 53.050 0.019 0.000 0.699 25 N CB -0.675 37.822 38.487 0.017 0.000 1.016 25 N HN 0.555 nan 8.380 nan 0.000 0.552 26 Q N 0.104 119.907 119.800 0.006 0.000 2.378 26 Q HA 0.411 4.751 4.340 0.000 0.000 0.276 26 Q C 0.507 176.381 176.000 -0.210 0.000 1.083 26 Q CA -0.458 55.319 55.803 -0.044 0.000 0.856 26 Q CB 1.164 29.984 28.738 0.137 0.000 1.383 26 Q HN 0.221 nan 8.270 nan 0.000 0.458 27 Q N 1.478 121.035 119.800 -0.405 0.000 2.317 27 Q HA 0.348 4.688 4.340 0.000 0.000 0.229 27 Q C -2.005 173.563 176.000 -0.722 0.000 0.984 27 Q CA -1.650 53.822 55.803 -0.550 0.000 0.911 27 Q CB 0.404 28.688 28.738 -0.757 0.000 1.217 27 Q HN 0.306 nan 8.270 nan 0.000 0.501 28 P HA 0.058 nan 4.420 nan 0.000 0.271 28 P C -1.205 175.945 177.300 -0.249 0.000 1.218 28 P CA 0.360 63.308 63.100 -0.253 0.000 0.780 28 P CB 0.462 32.128 31.700 -0.057 0.000 0.901 29 F N -0.284 119.761 119.950 0.159 0.000 2.538 29 F HA 0.388 4.915 4.527 0.000 0.000 0.325 29 F C 0.919 176.733 175.800 0.023 0.000 1.066 29 F CA -0.368 57.677 58.000 0.075 0.000 0.946 29 F CB 1.632 40.647 39.000 0.026 0.000 1.199 29 F HN 0.073 nan 8.300 nan 0.000 0.473 30 T N 3.118 117.746 114.554 0.125 0.000 2.772 30 T HA 0.539 4.889 4.350 0.000 0.000 0.288 30 T C -1.037 173.695 174.700 0.054 0.000 0.994 30 T CA -0.318 61.869 62.100 0.146 0.000 0.951 30 T CB 0.067 69.037 68.868 0.171 0.000 0.933 30 T HN 0.174 nan 8.240 nan 0.000 0.447 31 F N 3.052 123.142 119.950 0.233 0.000 2.492 31 F HA 0.662 5.189 4.527 0.000 0.000 0.327 31 F C 0.416 176.244 175.800 0.048 0.000 1.079 31 F CA -1.434 56.661 58.000 0.159 0.000 0.967 31 F CB 1.317 40.408 39.000 0.152 0.000 1.169 31 F HN 0.438 nan 8.300 nan 0.000 0.472 32 I N 1.159 121.738 120.570 0.016 0.000 2.493 32 I HA 0.561 4.731 4.170 0.000 0.000 0.298 32 I C -1.229 174.809 176.117 -0.132 0.000 0.998 32 I CA -0.910 60.230 61.300 -0.267 0.000 1.137 32 I CB 1.707 39.237 38.000 -0.783 0.000 1.310 32 I HN 0.333 nan 8.210 nan 0.000 0.445 33 L N 4.397 125.547 121.223 -0.121 0.000 2.331 33 L HA 0.390 4.731 4.340 0.000 0.000 0.278 33 L C -0.444 176.353 176.870 -0.122 0.000 1.106 33 L CA 0.066 54.851 54.840 -0.091 0.000 0.824 33 L CB 0.522 42.552 42.059 -0.048 0.000 1.142 33 L HN 0.651 nan 8.230 nan 0.000 0.443 34 D N 1.429 121.779 120.400 -0.083 0.000 2.473 34 D HA 0.098 4.738 4.640 0.000 0.000 0.253 34 D C 0.909 177.216 176.300 0.012 0.000 1.233 34 D CA -0.366 53.601 54.000 -0.055 0.000 0.908 34 D CB 1.727 42.496 40.800 -0.052 0.000 1.170 34 D HN 0.626 nan 8.370 nan 0.000 0.558 35 T N -0.027 114.550 114.554 0.037 0.000 3.113 35 T HA 0.090 4.440 4.350 0.000 0.000 0.263 35 T C 1.408 176.275 174.700 0.279 0.000 1.143 35 T CA 0.590 62.788 62.100 0.163 0.000 1.090 35 T CB 0.135 69.090 68.868 0.144 0.000 0.922 35 T HN 0.312 nan 8.240 nan 0.000 0.521 36 G N 0.176 109.082 108.800 0.178 0.000 3.393 36 G HA2 0.357 4.317 3.960 0.000 0.000 0.255 36 G HA3 0.357 4.317 3.960 0.000 0.000 0.255 36 G C 0.090 175.064 174.900 0.124 0.000 1.097 36 G CA -0.271 44.925 45.100 0.161 0.000 0.780 36 G HN 0.531 nan 8.290 nan 0.000 0.540 37 S N -0.382 115.407 115.700 0.148 0.000 2.473 37 S HA 0.619 5.089 4.470 0.000 0.000 0.307 37 S C 1.048 175.782 174.600 0.224 0.000 1.094 37 S CA 0.136 58.459 58.200 0.206 0.000 1.070 37 S CB 1.616 64.947 63.200 0.217 0.000 1.019 37 S HN 0.282 nan 8.310 nan 0.000 0.480 38 A N 4.801 127.767 122.820 0.244 0.000 2.030 38 A HA 0.286 4.606 4.320 0.000 0.000 0.215 38 A C 0.660 178.351 177.584 0.178 0.000 1.164 38 A CA 0.475 52.625 52.037 0.189 0.000 0.697 38 A CB -0.384 18.718 19.000 0.169 0.000 0.827 38 A HN 0.785 nan 8.150 nan 0.000 0.457 39 N N -1.729 117.101 118.700 0.217 0.000 2.518 39 N HA 0.577 5.317 4.740 0.000 0.000 0.284 39 N C -0.982 174.601 175.510 0.121 0.000 1.230 39 N CA -0.557 52.542 53.050 0.082 0.000 0.941 39 N CB 1.324 39.638 38.487 -0.288 0.000 1.219 39 N HN 0.206 nan 8.380 nan 0.000 0.560 40 L N 1.023 122.291 121.223 0.075 0.000 2.272 40 L HA 0.515 4.855 4.340 0.000 0.000 0.289 40 L C -1.539 175.364 176.870 0.056 0.000 1.032 40 L CA -0.581 54.351 54.840 0.154 0.000 0.810 40 L CB 0.381 42.554 42.059 0.190 0.000 1.205 40 L HN 0.568 nan 8.230 nan 0.000 0.422 41 W N 5.073 126.461 121.300 0.147 0.000 2.475 41 W HA 0.612 5.272 4.660 0.000 0.000 0.317 41 W C -0.888 175.702 176.519 0.118 0.000 1.046 41 W CA -0.575 56.822 57.345 0.087 0.000 1.215 41 W CB 1.707 31.190 29.460 0.037 0.000 1.335 41 W HN 0.066 nan 8.180 nan 0.000 0.471 42 V N 5.261 125.309 119.914 0.223 0.000 2.577 42 V HA 0.449 4.569 4.120 0.000 0.000 0.303 42 V C -1.985 174.159 176.094 0.083 0.000 1.042 42 V CA -2.511 59.819 62.300 0.048 0.000 0.872 42 V CB 2.168 33.867 31.823 -0.207 0.000 0.998 42 V HN 0.294 nan 8.190 nan 0.000 0.423 43 P HA 0.119 nan 4.420 nan 0.000 0.271 43 P C -0.288 177.126 177.300 0.190 0.000 1.220 43 P CA 0.298 63.491 63.100 0.155 0.000 0.768 43 P CB 1.373 33.217 31.700 0.241 0.000 0.848 44 S N 2.137 117.936 115.700 0.165 0.000 2.610 44 S HA 0.095 4.566 4.470 0.000 0.000 0.273 44 S C 1.281 175.983 174.600 0.171 0.000 1.274 44 S CA -0.766 57.551 58.200 0.195 0.000 1.023 44 S CB 0.862 64.160 63.200 0.164 0.000 0.962 44 S HN 0.310 nan 8.310 nan 0.000 0.523 45 V N 4.442 124.442 119.914 0.143 0.000 2.913 45 V HA -0.002 4.118 4.120 0.000 0.000 0.260 45 V C 1.825 177.975 176.094 0.093 0.000 1.098 45 V CA 1.786 64.143 62.300 0.095 0.000 1.121 45 V CB -0.645 31.198 31.823 0.033 0.000 0.714 45 V HN 0.893 nan 8.190 nan 0.000 0.487 46 K N -0.717 119.759 120.400 0.126 0.000 2.486 46 K HA 0.039 4.359 4.320 0.000 0.000 0.194 46 K C 0.799 177.467 176.600 0.113 0.000 1.033 46 K CA 0.476 56.838 56.287 0.124 0.000 1.004 46 K CB -0.186 32.425 32.500 0.186 0.000 0.798 46 K HN 0.546 nan 8.250 nan 0.000 0.495 47 c N 2.349 121.018 118.600 0.116 0.000 2.303 47 c HA 0.205 4.775 4.570 0.000 0.000 0.341 47 c C 1.315 175.459 174.090 0.089 0.000 1.244 47 c CA -0.407 55.983 56.329 0.102 0.000 1.765 47 c CB -0.541 42.038 42.510 0.115 0.000 2.379 47 c HN 0.475 nan 8.230 nan 0.000 0.530 48 T N 1.302 115.898 114.554 0.070 0.000 3.296 48 T HA 0.216 4.566 4.350 0.000 0.000 0.285 48 T C 0.442 175.172 174.700 0.050 0.000 1.014 48 T CA 0.046 62.180 62.100 0.057 0.000 0.920 48 T CB -0.512 68.383 68.868 0.044 0.000 1.143 48 T HN 0.821 nan 8.240 nan 0.000 0.522 49 T N -1.077 113.512 114.554 0.058 0.000 2.788 49 T HA 0.652 5.002 4.350 0.000 0.000 0.287 49 T C 1.863 176.590 174.700 0.045 0.000 1.007 49 T CA -0.185 61.945 62.100 0.051 0.000 1.005 49 T CB 1.014 69.918 68.868 0.061 0.000 1.012 49 T HN 0.200 nan 8.240 nan 0.000 0.530 50 A N 1.303 124.142 122.820 0.032 0.000 1.908 50 A HA 0.081 4.401 4.320 0.000 0.000 0.218 50 A C 2.491 180.084 177.584 0.015 0.000 1.181 50 A CA 2.027 54.076 52.037 0.019 0.000 0.627 50 A CB -1.775 17.232 19.000 0.012 0.000 0.818 50 A HN 1.110 nan 8.150 nan 0.000 0.445 51 G N -1.116 107.701 108.800 0.029 0.000 2.421 51 G HA2 -0.272 3.689 3.960 0.000 0.000 0.216 51 G HA3 -0.272 3.689 3.960 0.000 0.000 0.216 51 G C 1.594 176.505 174.900 0.018 0.000 1.171 51 G CA 1.288 46.397 45.100 0.014 0.000 0.775 51 G HN 0.524 nan 8.290 nan 0.000 0.543 52 c N 0.361 119.016 118.600 0.093 0.000 2.435 52 c HA 0.133 4.703 4.570 0.000 0.000 0.279 52 c C 2.804 176.938 174.090 0.073 0.000 1.321 52 c CA 0.249 56.652 56.329 0.124 0.000 1.752 52 c CB -0.961 41.637 42.510 0.146 0.000 1.959 52 c HN 0.417 nan 8.230 nan 0.000 0.500 53 L N 0.973 122.224 121.223 0.047 0.000 2.456 53 L HA -0.072 4.268 4.340 0.000 0.000 0.224 53 L C 2.449 179.330 176.870 0.018 0.000 1.148 53 L CA 1.693 56.554 54.840 0.035 0.000 0.825 53 L CB -0.739 41.335 42.059 0.025 0.000 0.937 53 L HN 0.554 nan 8.230 nan 0.000 0.450 54 T N -4.627 109.919 114.554 -0.014 0.000 3.086 54 T HA 0.122 4.472 4.350 0.000 0.000 0.250 54 T C 0.862 175.519 174.700 -0.072 0.000 1.074 54 T CA -0.291 61.780 62.100 -0.049 0.000 0.988 54 T CB 0.269 69.081 68.868 -0.094 0.000 0.988 54 T HN -0.063 nan 8.240 nan 0.000 0.530 55 K N 1.073 121.455 120.400 -0.031 0.000 2.210 55 K HA 0.396 4.716 4.320 0.000 0.000 0.236 55 K C -0.642 176.056 176.600 0.163 0.000 1.016 55 K CA -0.691 55.583 56.287 -0.022 0.000 0.913 55 K CB 0.702 33.204 32.500 0.004 0.000 1.141 55 K HN 0.430 nan 8.250 nan 0.000 0.462 56 H N 0.752 119.855 119.070 0.054 0.000 2.594 56 H HA 0.309 4.865 4.556 0.000 0.000 0.304 56 H C -0.368 175.120 175.328 0.267 0.000 1.068 56 H CA -0.518 55.568 56.048 0.064 0.000 1.308 56 H CB 0.641 30.371 29.762 -0.054 0.000 1.409 56 H HN 0.073 nan 8.280 nan 0.000 0.460 57 L N 3.396 124.824 121.223 0.343 0.000 2.331 57 L HA 0.217 4.558 4.340 0.000 0.000 0.275 57 L C -0.446 176.708 176.870 0.474 0.000 1.022 57 L CA -1.097 53.971 54.840 0.380 0.000 0.812 57 L CB 1.097 43.287 42.059 0.218 0.000 1.257 57 L HN 0.553 nan 8.230 nan 0.000 0.435 58 Y N 1.969 122.474 120.300 0.342 0.000 2.359 58 Y HA 0.195 4.745 4.550 0.000 0.000 0.334 58 Y C -0.385 175.618 175.900 0.173 0.000 1.058 58 Y CA -0.389 57.894 58.100 0.305 0.000 1.244 58 Y CB 0.766 39.292 38.460 0.110 0.000 1.187 58 Y HN 0.453 nan 8.280 nan 0.000 0.510 59 D N 3.999 124.090 120.400 -0.515 0.000 2.461 59 D HA 0.110 4.750 4.640 0.000 0.000 0.240 59 D C 0.613 176.454 176.300 -0.764 0.000 1.094 59 D CA 0.001 53.721 54.000 -0.467 0.000 0.868 59 D CB 1.214 41.890 40.800 -0.207 0.000 1.062 59 D HN 0.687 nan 8.370 nan 0.000 0.530 60 S N 1.739 116.924 115.700 -0.858 0.000 2.423 60 S HA -0.190 4.280 4.470 0.000 0.000 0.231 60 S C 1.819 176.134 174.600 -0.476 0.000 1.014 60 S CA 1.190 58.883 58.200 -0.845 0.000 0.965 60 S CB -0.322 62.103 63.200 -1.291 0.000 0.785 60 S HN 0.382 nan 8.310 nan 0.000 0.495 61 S N 1.567 117.085 115.700 -0.303 0.000 2.507 61 S HA 0.064 4.534 4.470 0.000 0.000 0.235 61 S C 1.492 176.045 174.600 -0.078 0.000 0.988 61 S CA 0.501 58.620 58.200 -0.134 0.000 0.944 61 S CB -0.395 62.752 63.200 -0.088 0.000 0.762 61 S HN 0.661 nan 8.310 nan 0.000 0.526 62 K N 0.792 121.126 120.400 -0.109 0.000 2.353 62 K HA 0.256 4.577 4.320 0.000 0.000 0.195 62 K C 0.349 176.949 176.600 -0.001 0.000 1.031 62 K CA 0.028 56.285 56.287 -0.050 0.000 1.079 62 K CB 0.460 32.922 32.500 -0.063 0.000 0.857 62 K HN 0.260 nan 8.250 nan 0.000 0.535 63 S N 1.126 116.834 115.700 0.014 0.000 2.430 63 S HA 0.187 4.657 4.470 0.000 0.000 0.289 63 S C 0.906 175.608 174.600 0.170 0.000 1.143 63 S CA -0.592 57.682 58.200 0.124 0.000 1.067 63 S CB 0.657 63.992 63.200 0.226 0.000 0.964 63 S HN 0.153 nan 8.310 nan 0.000 0.485 64 R N 2.010 122.594 120.500 0.139 0.000 2.120 64 R HA -0.061 4.280 4.340 0.000 0.000 0.234 64 R C 1.755 178.148 176.300 0.156 0.000 1.123 64 R CA 1.777 57.954 56.100 0.129 0.000 0.975 64 R CB -0.522 29.835 30.300 0.094 0.000 0.866 64 R HN 0.785 nan 8.270 nan 0.000 0.446 65 T N -2.737 111.930 114.554 0.188 0.000 3.107 65 T HA -0.014 4.336 4.350 0.000 0.000 0.249 65 T C 0.352 175.198 174.700 0.244 0.000 1.096 65 T CA -0.358 61.853 62.100 0.186 0.000 1.012 65 T CB -0.265 68.705 68.868 0.170 0.000 0.977 65 T HN 0.141 nan 8.240 nan 0.000 0.527 66 Y N 2.608 123.017 120.300 0.182 0.000 2.497 66 Y HA 0.388 4.939 4.550 0.000 0.000 0.334 66 Y C 0.157 176.145 175.900 0.146 0.000 1.199 66 Y CA -1.005 57.227 58.100 0.221 0.000 1.425 66 Y CB 0.430 39.042 38.460 0.253 0.000 1.291 66 Y HN 0.267 nan 8.280 nan 0.000 0.562 67 E N 5.776 125.579 120.200 -0.661 0.000 2.263 67 E HA 0.230 4.580 4.350 0.000 0.000 0.268 67 E C -1.433 174.615 176.600 -0.921 0.000 0.884 67 E CA -1.002 55.005 56.400 -0.655 0.000 0.766 67 E CB 1.043 30.592 29.700 -0.252 0.000 1.196 67 E HN 0.695 nan 8.360 nan 0.000 0.416 68 K N 3.391 123.323 120.400 -0.780 0.000 2.414 68 K HA -0.022 4.298 4.320 0.000 0.000 0.272 68 K C -0.338 176.168 176.600 -0.156 0.000 0.993 68 K CA 0.444 56.519 56.287 -0.352 0.000 0.964 68 K CB 0.763 33.214 32.500 -0.082 0.000 0.925 68 K HN 0.636 nan 8.250 nan 0.000 0.487 69 D N 1.550 121.939 120.400 -0.018 0.000 3.093 69 D HA 0.100 4.740 4.640 0.000 0.000 0.206 69 D C 0.848 177.187 176.300 0.064 0.000 1.512 69 D CA 1.141 55.137 54.000 -0.006 0.000 1.420 69 D CB 0.244 41.038 40.800 -0.009 0.000 1.166 69 D HN 0.793 nan 8.370 nan 0.000 0.285 70 G N 0.617 109.532 108.800 0.192 0.000 2.195 70 G HA2 -0.227 3.733 3.960 0.000 0.000 0.246 70 G HA3 -0.227 3.733 3.960 0.000 0.000 0.246 70 G C 0.404 175.398 174.900 0.156 0.000 0.984 70 G CA 0.713 45.900 45.100 0.145 0.000 0.633 70 G HN 0.469 nan 8.290 nan 0.000 0.525 71 T N 2.607 117.273 114.554 0.186 0.000 2.871 71 T HA 0.342 4.692 4.350 0.000 0.000 0.296 71 T C 0.759 175.608 174.700 0.248 0.000 0.998 71 T CA 0.560 62.771 62.100 0.185 0.000 1.162 71 T CB 0.739 69.714 68.868 0.178 0.000 0.947 71 T HN 0.425 nan 8.240 nan 0.000 0.536 72 K N 2.066 122.561 120.400 0.158 0.000 2.237 72 K HA 0.467 4.787 4.320 0.000 0.000 0.270 72 K C -0.548 176.113 176.600 0.102 0.000 1.015 72 K CA -0.586 55.783 56.287 0.137 0.000 0.949 72 K CB 0.896 33.449 32.500 0.087 0.000 0.976 72 K HN 0.268 nan 8.250 nan 0.000 0.472 73 V N 3.040 122.982 119.914 0.046 0.000 2.531 73 V HA 0.244 4.364 4.120 0.000 0.000 0.301 73 V C -0.727 175.399 176.094 0.054 0.000 1.034 73 V CA -0.778 61.527 62.300 0.009 0.000 0.865 73 V CB 1.752 33.473 31.823 -0.170 0.000 0.995 73 V HN 0.688 nan 8.190 nan 0.000 0.424 74 E N 6.579 126.821 120.200 0.069 0.000 2.246 74 E HA 0.840 5.190 4.350 0.000 0.000 0.266 74 E C -0.591 176.045 176.600 0.060 0.000 0.880 74 E CA -0.384 56.049 56.400 0.055 0.000 0.762 74 E CB 2.522 32.246 29.700 0.041 0.000 1.180 74 E HN 0.851 nan 8.360 nan 0.000 0.416 79 H N 1.217 120.309 119.070 0.036 0.000 2.544 79 H HA 0.344 4.901 4.556 0.000 0.000 0.365 79 H C -0.120 175.245 175.328 0.062 0.000 1.268 79 H CA -0.482 55.598 56.048 0.054 0.000 1.400 79 H CB 0.611 30.420 29.762 0.078 0.000 1.538 79 H HN 0.320 nan 8.280 nan 0.000 0.597 80 L N 1.204 122.536 121.223 0.181 0.000 2.477 80 L HA 0.158 4.498 4.340 0.000 0.000 0.272 80 L C -0.412 176.536 176.870 0.131 0.000 1.157 80 L CA 0.614 55.525 54.840 0.118 0.000 0.889 80 L CB -0.004 42.096 42.059 0.070 0.000 1.158 80 L HN 0.599 nan 8.230 nan 0.000 0.473 81 T N 4.643 119.285 114.554 0.146 0.000 2.912 81 T HA 0.696 5.047 4.350 0.000 0.000 0.326 81 T C -1.307 173.499 174.700 0.176 0.000 1.080 81 T CA -0.354 61.859 62.100 0.189 0.000 1.000 81 T CB 0.278 69.323 68.868 0.294 0.000 1.008 81 T HN 0.535 nan 8.240 nan 0.000 0.473 82 V N 2.387 122.104 119.914 -0.328 0.000 2.627 82 V HA 0.013 4.133 4.120 0.000 0.000 0.382 82 V C -0.559 175.490 176.094 -0.074 0.000 1.264 82 V CA -1.006 61.142 62.300 -0.254 0.000 1.646 82 V CB -0.032 31.593 31.823 -0.331 0.000 2.128 82 V HN 0.820 nan 8.190 nan 0.000 0.468 83 S N 2.140 117.825 115.700 -0.026 0.000 2.526 83 S HA 1.009 5.480 4.470 0.000 0.000 0.293 83 S C 0.333 174.975 174.600 0.070 0.000 1.092 83 S CA 0.005 58.226 58.200 0.034 0.000 0.980 83 S CB 2.129 65.348 63.200 0.031 0.000 1.048 83 S HN 1.730 nan 8.310 nan 0.000 0.483 84 G N 1.028 109.877 108.800 0.082 0.000 2.570 84 G HA2 0.739 4.699 3.960 0.000 0.000 0.310 84 G HA3 0.739 4.699 3.960 0.000 0.000 0.310 84 G C -2.026 172.944 174.900 0.116 0.000 1.266 84 G CA -0.660 44.473 45.100 0.056 0.000 0.825 84 G HN 0.858 nan 8.290 nan 0.000 0.483 85 F N -2.351 117.502 119.950 -0.161 0.000 2.693 85 F HA 0.787 5.314 4.527 0.000 0.000 0.309 85 F C -1.595 174.027 175.800 -0.296 0.000 1.129 85 F CA -1.997 55.900 58.000 -0.173 0.000 0.948 85 F CB 0.835 39.810 39.000 -0.042 0.000 1.315 85 F HN 0.417 nan 8.300 nan 0.000 0.447 86 F N 1.548 121.452 119.950 -0.076 0.000 2.429 86 F HA 0.627 5.154 4.527 0.000 0.000 0.348 86 F C 0.598 176.256 175.800 -0.237 0.000 1.109 86 F CA 0.434 58.258 58.000 -0.293 0.000 1.232 86 F CB 1.441 40.290 39.000 -0.252 0.000 1.157 86 F HN 0.602 nan 8.300 nan 0.000 0.564 87 S N 1.881 117.343 115.700 -0.397 0.000 2.588 87 S HA 0.517 4.987 4.470 0.000 0.000 0.275 87 S C -1.190 173.052 174.600 -0.597 0.000 1.130 87 S CA -1.082 56.918 58.200 -0.333 0.000 0.855 87 S CB 2.341 65.425 63.200 -0.193 0.000 1.116 87 S HN 0.518 nan 8.310 nan 0.000 0.472 88 K N 1.206 121.459 120.400 -0.244 0.000 2.324 88 K HA 0.647 4.967 4.320 0.000 0.000 0.253 88 K C -1.807 174.904 176.600 0.185 0.000 0.932 88 K CA -0.421 55.803 56.287 -0.106 0.000 0.799 88 K CB 1.267 33.691 32.500 -0.127 0.000 1.154 88 K HN 0.634 nan 8.250 nan 0.000 0.425 89 D N 2.335 122.953 120.400 0.364 0.000 2.692 89 D HA 0.144 4.784 4.640 0.000 0.000 0.290 89 D C -1.718 174.753 176.300 0.285 0.000 1.281 89 D CA -0.610 53.628 54.000 0.397 0.000 0.804 89 D CB 1.232 42.385 40.800 0.587 0.000 1.331 89 D HN 0.413 nan 8.370 nan 0.000 0.432 90 L N 1.617 122.972 121.223 0.219 0.000 2.361 90 L HA 0.375 4.716 4.340 0.000 0.000 0.278 90 L C -0.913 176.028 176.870 0.118 0.000 1.113 90 L CA 0.110 55.042 54.840 0.155 0.000 0.849 90 L CB 0.574 42.712 42.059 0.131 0.000 1.155 90 L HN 0.143 nan 8.230 nan 0.000 0.452 91 V N 4.624 124.593 119.914 0.091 0.000 2.459 91 V HA 0.544 4.664 4.120 0.000 0.000 0.295 91 V C 0.104 176.196 176.094 -0.003 0.000 1.029 91 V CA -0.477 61.829 62.300 0.010 0.000 0.874 91 V CB 1.792 33.605 31.823 -0.015 0.000 0.985 91 V HN 0.853 nan 8.190 nan 0.000 0.438 92 T N 4.160 118.716 114.554 0.004 0.000 2.824 92 T HA 0.625 4.975 4.350 0.000 0.000 0.282 92 T C -0.683 174.039 174.700 0.036 0.000 0.993 92 T CA -0.420 61.695 62.100 0.025 0.000 0.967 92 T CB 1.699 70.604 68.868 0.061 0.000 0.960 92 T HN 0.336 nan 8.240 nan 0.000 0.441 93 V N 3.285 123.219 119.914 0.034 0.000 2.419 93 V HA 0.687 4.807 4.120 0.000 0.000 0.287 93 V C 0.915 177.067 176.094 0.096 0.000 1.017 93 V CA 0.140 62.493 62.300 0.089 0.000 0.844 93 V CB 0.579 32.376 31.823 -0.043 0.000 1.011 93 V HN 1.270 nan 8.190 nan 0.000 0.429 94 G N 5.878 114.793 108.800 0.191 0.000 2.561 94 G HA2 -0.361 3.599 3.960 0.000 0.000 0.289 94 G HA3 -0.361 3.599 3.960 0.000 0.000 0.289 94 G C 0.517 175.475 174.900 0.096 0.000 1.169 94 G CA 0.931 46.121 45.100 0.149 0.000 0.980 94 G HN 1.288 nan 8.290 nan 0.000 0.550 95 N N 0.418 119.160 118.700 0.070 0.000 2.268 95 N HA 0.401 5.141 4.740 0.000 0.000 0.204 95 N C 0.465 175.998 175.510 0.038 0.000 1.124 95 N CA 0.135 53.217 53.050 0.053 0.000 0.838 95 N CB 0.200 38.715 38.487 0.047 0.000 0.994 95 N HN 0.610 nan 8.380 nan 0.000 0.489 96 L N 0.326 121.567 121.223 0.029 0.000 2.282 96 L HA 0.509 4.849 4.340 0.000 0.000 0.288 96 L C -0.431 176.442 176.870 0.006 0.000 1.033 96 L CA -0.638 54.208 54.840 0.010 0.000 0.807 96 L CB 1.646 43.697 42.059 -0.013 0.000 1.209 96 L HN 0.051 nan 8.230 nan 0.000 0.423 97 S N 4.570 120.275 115.700 0.010 0.000 2.536 97 S HA 0.851 5.322 4.470 0.000 0.000 0.287 97 S C -0.930 173.681 174.600 0.018 0.000 1.101 97 S CA -0.639 57.571 58.200 0.018 0.000 0.950 97 S CB 2.273 65.495 63.200 0.037 0.000 1.056 97 S HN 0.545 nan 8.310 nan 0.000 0.481 98 L N -0.133 121.107 121.223 0.028 0.000 2.612 98 L HA 0.713 5.053 4.340 0.000 0.000 0.256 98 L C -3.439 173.492 176.870 0.102 0.000 0.949 98 L CA -2.494 52.374 54.840 0.048 0.000 0.867 98 L CB 1.942 44.014 42.059 0.021 0.000 1.417 98 L HN 0.281 nan 8.230 nan 0.000 0.414 99 P HA 0.257 nan 4.420 nan 0.000 0.271 99 P C -1.853 175.566 177.300 0.199 0.000 1.233 99 P CA 0.486 63.664 63.100 0.129 0.000 0.764 99 P CB 0.098 31.844 31.700 0.078 0.000 0.825 100 Y N 2.542 122.883 120.300 0.069 0.000 2.534 100 Y HA 0.398 4.948 4.550 0.000 0.000 0.345 100 Y C -0.691 175.284 175.900 0.125 0.000 1.031 100 Y CA -1.212 56.926 58.100 0.064 0.000 1.022 100 Y CB 2.074 40.564 38.460 0.049 0.000 1.292 100 Y HN 0.131 nan 8.280 nan 0.000 0.459 101 K N 6.209 126.199 120.400 -0.684 0.000 2.248 101 K HA 0.408 4.728 4.320 0.000 0.000 0.281 101 K C -1.350 174.915 176.600 -0.559 0.000 1.054 101 K CA -0.384 55.578 56.287 -0.542 0.000 0.903 101 K CB 0.739 32.942 32.500 -0.496 0.000 1.077 101 K HN 0.487 nan 8.250 nan 0.000 0.474 102 F N 0.469 120.277 119.950 -0.238 0.000 2.639 102 F HA 0.638 5.165 4.527 0.000 0.000 0.339 102 F C -0.403 175.170 175.800 -0.379 0.000 1.071 102 F CA -1.628 56.228 58.000 -0.241 0.000 0.994 102 F CB 0.558 39.443 39.000 -0.192 0.000 1.341 102 F HN 0.153 nan 8.300 nan 0.000 0.498 103 I N 1.385 121.661 120.570 -0.491 0.000 2.321 103 I HA 0.252 4.422 4.170 0.000 0.000 0.291 103 I C -0.519 175.367 176.117 -0.386 0.000 0.998 103 I CA -0.480 60.326 61.300 -0.824 0.000 1.227 103 I CB 1.277 38.515 38.000 -1.270 0.000 1.368 103 I HN 0.592 nan 8.210 nan 0.000 0.466 104 E N 5.482 125.337 120.200 -0.575 0.000 2.229 104 E HA 0.295 4.645 4.350 0.000 0.000 0.283 104 E C -0.929 175.462 176.600 -0.349 0.000 1.030 104 E CA -0.480 55.667 56.400 -0.422 0.000 0.836 104 E CB 1.918 31.128 29.700 -0.818 0.000 1.068 104 E HN 0.303 nan 8.360 nan 0.000 0.401 105 V N 5.764 125.635 119.914 -0.071 0.000 2.383 105 V HA 0.117 4.237 4.120 0.000 0.000 0.275 105 V C 1.114 177.238 176.094 0.050 0.000 1.036 105 V CA -0.102 62.207 62.300 0.015 0.000 0.889 105 V CB 0.854 32.718 31.823 0.067 0.000 0.985 105 V HN 0.658 nan 8.190 nan 0.000 0.459 106 I N -0.073 120.546 120.570 0.081 0.000 3.854 106 I HA 0.477 4.647 4.170 0.000 0.000 0.312 106 I C 0.232 176.391 176.117 0.069 0.000 1.273 106 I CA 0.426 61.794 61.300 0.114 0.000 1.298 106 I CB 0.680 38.788 38.000 0.180 0.000 1.071 106 I HN 0.584 nan 8.210 nan 0.000 0.428 107 D N 1.296 121.715 120.400 0.032 0.000 2.890 107 D HA 0.200 4.840 4.640 0.000 0.000 0.233 107 D C 0.451 176.709 176.300 -0.070 0.000 1.306 107 D CA -0.228 53.770 54.000 -0.004 0.000 0.929 107 D CB 1.840 42.638 40.800 -0.003 0.000 1.512 107 D HN 0.155 nan 8.370 nan 0.000 0.568 108 T N 1.263 115.768 114.554 -0.082 0.000 3.188 108 T HA 0.129 4.479 4.350 0.000 0.000 0.250 108 T C 1.284 175.869 174.700 -0.191 0.000 1.077 108 T CA -0.040 61.961 62.100 -0.165 0.000 0.967 108 T CB -0.266 68.529 68.868 -0.123 0.000 1.006 108 T HN 0.485 nan 8.240 nan 0.000 0.552 109 N N 2.388 121.001 118.700 -0.146 0.000 1.238 109 N HA -0.275 4.465 4.740 0.000 0.000 0.139 109 N C 1.401 176.877 175.510 -0.056 0.000 0.512 109 N CA 2.663 55.635 53.050 -0.130 0.000 1.011 109 N CB -1.582 36.766 38.487 -0.231 0.000 1.386 109 N HN 0.549 nan 8.380 nan 0.000 0.471 110 G N -1.477 107.289 108.800 -0.056 0.000 2.880 110 G HA2 0.134 4.094 3.960 0.000 0.000 0.209 110 G HA3 0.134 4.094 3.960 0.000 0.000 0.209 110 G C 1.100 176.187 174.900 0.311 0.000 1.157 110 G CA 0.247 45.412 45.100 0.109 0.000 0.779 110 G HN 0.424 nan 8.290 nan 0.000 0.539 111 F N 1.455 121.398 119.950 -0.011 0.000 2.748 111 F HA 0.184 4.711 4.527 0.000 0.000 0.299 111 F C 2.112 177.944 175.800 0.052 0.000 1.154 111 F CA -0.583 57.418 58.000 0.001 0.000 1.446 111 F CB -0.473 38.500 39.000 -0.044 0.000 1.112 111 F HN 0.302 nan 8.300 nan 0.000 0.584 112 E N 0.746 121.085 120.200 0.232 0.000 2.068 112 E HA -0.259 4.091 4.350 0.000 0.000 0.207 112 E C -0.452 176.236 176.600 0.147 0.000 1.032 112 E CA 2.060 58.572 56.400 0.187 0.000 0.839 112 E CB -1.548 28.220 29.700 0.114 0.000 0.758 112 E HN 0.284 nan 8.360 nan 0.000 0.457 113 P HA -0.166 nan 4.420 nan 0.000 0.213 113 P C 1.428 178.750 177.300 0.035 0.000 1.170 113 P CA 1.805 64.936 63.100 0.052 0.000 0.902 113 P CB -0.083 31.643 31.700 0.044 0.000 0.789 114 T N -1.712 112.870 114.554 0.046 0.000 2.708 114 T HA -0.209 4.141 4.350 0.000 0.000 0.266 114 T C 1.683 176.403 174.700 0.033 0.000 1.037 114 T CA 1.327 63.435 62.100 0.014 0.000 1.146 114 T CB -1.140 67.704 68.868 -0.041 0.000 0.865 114 T HN 0.057 nan 8.240 nan 0.000 0.435 115 Y N 2.267 122.530 120.300 -0.062 0.000 2.114 115 Y HA -0.177 4.374 4.550 0.000 0.000 0.284 115 Y C 2.618 178.396 175.900 -0.203 0.000 1.143 115 Y CA 1.485 59.491 58.100 -0.156 0.000 1.135 115 Y CB -1.023 37.406 38.460 -0.052 0.000 0.980 115 Y HN 0.133 nan 8.280 nan 0.000 0.499 116 T N 0.673 115.140 114.554 -0.145 0.000 2.803 116 T HA -0.194 4.156 4.350 0.000 0.000 0.269 116 T C 2.062 176.628 174.700 -0.223 0.000 1.052 116 T CA 1.427 63.387 62.100 -0.234 0.000 1.136 116 T CB -0.707 68.113 68.868 -0.080 0.000 0.864 116 T HN 0.478 nan 8.240 nan 0.000 0.467 117 A N 1.710 124.443 122.820 -0.146 0.000 1.968 117 A HA 0.135 4.456 4.320 0.000 0.000 0.217 117 A C 1.764 179.267 177.584 -0.134 0.000 1.169 117 A CA 0.794 52.765 52.037 -0.110 0.000 0.638 117 A CB -0.537 18.430 19.000 -0.054 0.000 0.812 117 A HN 0.579 nan 8.150 nan 0.000 0.446 118 S N -0.413 115.163 115.700 -0.206 0.000 2.606 118 S HA 0.277 4.747 4.470 0.000 0.000 0.257 118 S C 0.680 175.125 174.600 -0.258 0.000 1.327 118 S CA 0.516 58.597 58.200 -0.197 0.000 0.984 118 S CB 0.532 63.496 63.200 -0.393 0.000 0.941 118 S HN 0.712 nan 8.310 nan 0.000 0.576 119 T N -1.671 112.854 114.554 -0.048 0.000 3.266 119 T HA 0.431 4.781 4.350 0.000 0.000 0.278 119 T C -0.238 174.539 174.700 0.129 0.000 1.010 119 T CA -0.736 61.345 62.100 -0.033 0.000 0.909 119 T CB -1.138 67.710 68.868 -0.032 0.000 1.122 119 T HN 0.633 nan 8.240 nan 0.000 0.536 120 F N -0.834 119.189 119.950 0.121 0.000 2.598 120 F HA 0.821 5.348 4.527 0.000 0.000 0.327 120 F C 0.055 175.863 175.800 0.012 0.000 1.057 120 F CA -1.560 56.513 58.000 0.121 0.000 0.957 120 F CB 1.053 40.129 39.000 0.127 0.000 1.278 120 F HN -0.253 nan 8.300 nan 0.000 0.484 121 D N 0.437 120.990 120.400 0.255 0.000 2.566 121 D HA 0.249 4.889 4.640 0.000 0.000 0.253 121 D C 0.736 177.206 176.300 0.283 0.000 0.992 121 D CA 0.944 55.049 54.000 0.174 0.000 0.940 121 D CB 0.307 41.160 40.800 0.088 0.000 1.095 121 D HN 0.742 nan 8.370 nan 0.000 0.480 122 G N -0.118 108.643 108.800 -0.064 0.000 3.042 122 G HA2 0.674 4.634 3.960 0.000 0.000 0.278 122 G HA3 0.674 4.634 3.960 0.000 0.000 0.278 122 G C -1.148 173.885 174.900 0.222 0.000 1.371 122 G CA -0.548 44.542 45.100 -0.016 0.000 1.009 122 G HN 0.008 nan 8.290 nan 0.000 0.523 123 I N 0.737 121.566 120.570 0.431 0.000 2.466 123 I HA 0.298 4.469 4.170 0.000 0.000 0.289 123 I C -0.955 175.407 176.117 0.408 0.000 1.026 123 I CA -0.764 60.723 61.300 0.311 0.000 1.078 123 I CB 2.201 40.263 38.000 0.103 0.000 1.249 123 I HN 0.133 nan 8.210 nan 0.000 0.429 124 L N 6.436 127.792 121.223 0.221 0.000 2.264 124 L HA 0.558 4.898 4.340 0.000 0.000 0.287 124 L C 0.255 177.131 176.870 0.009 0.000 1.039 124 L CA 0.035 54.883 54.840 0.013 0.000 0.829 124 L CB 0.621 42.603 42.059 -0.128 0.000 1.211 124 L HN 0.717 nan 8.230 nan 0.000 0.427 125 G N 5.598 114.439 108.800 0.067 0.000 2.380 125 G HA2 0.402 4.362 3.960 0.000 0.000 0.262 125 G HA3 0.402 4.362 3.960 0.000 0.000 0.262 125 G C 0.265 175.150 174.900 -0.025 0.000 1.243 125 G CA -0.384 44.761 45.100 0.075 0.000 0.865 125 G HN 0.764 nan 8.290 nan 0.000 0.513 126 L N 3.017 124.221 121.223 -0.032 0.000 3.168 126 L HA 0.298 4.638 4.340 0.000 0.000 0.277 126 L C 1.431 178.480 176.870 0.297 0.000 1.245 126 L CA -0.344 54.417 54.840 -0.133 0.000 1.035 126 L CB 0.347 42.044 42.059 -0.604 0.000 1.399 126 L HN 0.658 nan 8.230 nan 0.000 0.580 127 G N -1.056 107.916 108.800 0.287 0.000 2.606 127 G HA2 0.314 4.274 3.960 0.000 0.000 0.262 127 G HA3 0.314 4.274 3.960 0.000 0.000 0.262 127 G C -1.675 173.331 174.900 0.177 0.000 1.394 127 G CA -0.394 44.905 45.100 0.331 0.000 1.044 127 G HN 0.008 nan 8.290 nan 0.000 0.553 128 W N -0.101 121.240 121.300 0.069 0.000 2.512 128 W HA 0.514 5.174 4.660 0.000 0.000 0.335 128 W C 0.597 177.144 176.519 0.046 0.000 1.088 128 W CA -0.621 56.760 57.345 0.061 0.000 1.236 128 W CB 1.210 30.598 29.460 -0.120 0.000 1.307 128 W HN 0.356 nan 8.180 nan 0.000 0.567 129 K N 2.647 123.198 120.400 0.251 0.000 2.491 129 K HA -0.109 4.211 4.320 0.000 0.000 0.279 129 K C -0.448 176.251 176.600 0.165 0.000 1.026 129 K CA 0.576 56.959 56.287 0.161 0.000 1.070 129 K CB 0.324 32.891 32.500 0.111 0.000 0.887 129 K HN 0.341 nan 8.250 nan 0.000 0.481 130 D N 5.699 126.179 120.400 0.134 0.000 2.453 130 D HA 0.104 4.745 4.640 0.000 0.000 0.238 130 D C 0.937 177.298 176.300 0.101 0.000 1.088 130 D CA -0.357 53.715 54.000 0.120 0.000 0.854 130 D CB 0.932 41.812 40.800 0.133 0.000 1.076 130 D HN 0.593 nan 8.370 nan 0.000 0.533 131 L N 2.592 123.863 121.223 0.080 0.000 2.450 131 L HA -0.133 4.207 4.340 0.000 0.000 0.224 131 L C 2.228 179.136 176.870 0.063 0.000 1.149 131 L CA 0.724 55.598 54.840 0.057 0.000 0.816 131 L CB -0.312 41.772 42.059 0.042 0.000 0.932 131 L HN 0.349 nan 8.230 nan 0.000 0.449 132 S N -0.944 114.805 115.700 0.081 0.000 2.522 132 S HA 0.039 4.509 4.470 0.000 0.000 0.227 132 S C 1.626 176.288 174.600 0.103 0.000 0.986 132 S CA 0.328 58.579 58.200 0.084 0.000 0.929 132 S CB -0.104 63.149 63.200 0.088 0.000 0.769 132 S HN 0.441 nan 8.310 nan 0.000 0.529 133 I N 0.543 121.188 120.570 0.124 0.000 2.947 133 I HA 0.407 4.577 4.170 0.000 0.000 0.263 133 I C 1.353 177.595 176.117 0.209 0.000 1.130 133 I CA 0.465 61.860 61.300 0.158 0.000 1.448 133 I CB 0.350 38.454 38.000 0.174 0.000 1.222 133 I HN 0.497 nan 8.210 nan 0.000 0.453 134 G N -0.097 108.787 108.800 0.140 0.000 2.506 134 G HA2 0.250 4.210 3.960 0.000 0.000 0.292 134 G HA3 0.250 4.210 3.960 0.000 0.000 0.292 134 G C -0.193 174.657 174.900 -0.082 0.000 1.425 134 G CA 0.251 45.355 45.100 0.008 0.000 0.788 134 G HN 0.015 nan 8.290 nan 0.000 0.490 135 S N -1.205 114.378 115.700 -0.196 0.000 2.577 135 S HA 0.272 4.742 4.470 0.000 0.000 0.219 135 S C 0.672 175.165 174.600 -0.177 0.000 0.962 135 S CA -0.046 58.067 58.200 -0.144 0.000 0.921 135 S CB 0.249 63.366 63.200 -0.138 0.000 0.789 135 S HN 0.670 nan 8.310 nan 0.000 0.497 136 V N 3.438 123.189 119.914 -0.271 0.000 2.572 136 V HA 0.195 4.315 4.120 0.000 0.000 0.291 136 V C 0.225 176.266 176.094 -0.088 0.000 1.039 136 V CA -0.463 61.685 62.300 -0.254 0.000 1.055 136 V CB 0.426 31.992 31.823 -0.428 0.000 0.969 136 V HN 0.393 nan 8.190 nan 0.000 0.482 137 D N 5.682 126.058 120.400 -0.041 0.000 2.339 137 D HA 0.264 4.904 4.640 0.000 0.000 0.245 137 D C -2.269 174.067 176.300 0.059 0.000 1.115 137 D CA -1.174 52.814 54.000 -0.019 0.000 0.917 137 D CB 1.137 41.900 40.800 -0.062 0.000 1.192 137 D HN 0.329 nan 8.370 nan 0.000 0.428 138 P HA 0.030 nan 4.420 nan 0.000 0.268 138 P C 1.177 178.391 177.300 -0.142 0.000 1.208 138 P CA -0.099 62.966 63.100 -0.058 0.000 0.777 138 P CB 0.751 32.326 31.700 -0.208 0.000 0.875 139 I N 2.636 123.049 120.570 -0.263 0.000 2.248 139 I HA -0.265 3.905 4.170 0.000 0.000 0.248 139 I C 1.588 177.473 176.117 -0.386 0.000 1.107 139 I CA 1.747 62.664 61.300 -0.638 0.000 1.373 139 I CB 0.002 37.523 38.000 -0.798 0.000 1.055 139 I HN 0.077 nan 8.210 nan 0.000 0.418 140 V N 0.324 120.073 119.914 -0.275 0.000 2.343 140 V HA -0.264 3.856 4.120 0.000 0.000 0.247 140 V C 2.394 178.355 176.094 -0.222 0.000 1.051 140 V CA 1.777 63.978 62.300 -0.165 0.000 1.036 140 V CB -0.366 31.511 31.823 0.090 0.000 0.654 140 V HN 0.334 nan 8.190 nan 0.000 0.451 141 V N -0.139 119.525 119.914 -0.417 0.000 2.358 141 V HA -0.219 3.901 4.120 0.000 0.000 0.246 141 V C 2.552 178.536 176.094 -0.184 0.000 1.047 141 V CA 2.107 64.183 62.300 -0.374 0.000 1.035 141 V CB -0.581 30.922 31.823 -0.533 0.000 0.658 141 V HN 0.574 nan 8.190 nan 0.000 0.452 142 E N 0.486 120.599 120.200 -0.145 0.000 2.110 142 E HA -0.181 4.169 4.350 0.000 0.000 0.193 142 E C 2.015 178.579 176.600 -0.060 0.000 0.988 142 E CA 1.350 57.722 56.400 -0.046 0.000 0.804 142 E CB -0.441 29.316 29.700 0.093 0.000 0.745 142 E HN 0.556 nan 8.360 nan 0.000 0.458 143 L N 0.116 121.273 121.223 -0.109 0.000 2.042 143 L HA -0.198 4.142 4.340 0.000 0.000 0.210 143 L C 2.435 179.281 176.870 -0.040 0.000 1.076 143 L CA 1.558 56.352 54.840 -0.076 0.000 0.749 143 L CB -0.447 41.556 42.059 -0.093 0.000 0.893 143 L HN 0.103 nan 8.230 nan 0.000 0.432 144 K N 0.424 120.797 120.400 -0.045 0.000 2.057 144 K HA -0.134 4.186 4.320 0.000 0.000 0.206 144 K C 1.799 178.390 176.600 -0.016 0.000 1.050 144 K CA 1.361 57.636 56.287 -0.020 0.000 0.935 144 K CB -0.221 32.266 32.500 -0.022 0.000 0.715 144 K HN 0.178 nan 8.250 nan 0.000 0.439 145 N N 0.938 119.621 118.700 -0.027 0.000 2.205 145 N HA -0.155 4.585 4.740 0.000 0.000 0.186 145 N C 1.016 176.522 175.510 -0.005 0.000 1.015 145 N CA 1.209 54.250 53.050 -0.016 0.000 0.862 145 N CB -0.073 38.403 38.487 -0.019 0.000 0.986 145 N HN 0.464 nan 8.380 nan 0.000 0.429 146 Q N 0.225 120.023 119.800 -0.004 0.000 2.280 146 Q HA 0.204 4.544 4.340 0.000 0.000 0.202 146 Q C -0.595 175.408 176.000 0.006 0.000 0.903 146 Q CA -0.219 55.586 55.803 0.004 0.000 0.948 146 Q CB -0.154 28.589 28.738 0.008 0.000 1.058 146 Q HN 0.380 nan 8.270 nan 0.000 0.493 147 N N 0.519 119.223 118.700 0.006 0.000 2.735 147 N HA -0.195 4.545 4.740 0.000 0.000 0.248 147 N C 0.334 175.853 175.510 0.014 0.000 1.083 147 N CA 0.007 53.064 53.050 0.012 0.000 0.703 147 N CB -0.202 38.292 38.487 0.013 0.000 1.005 147 N HN 0.154 nan 8.380 nan 0.000 0.550 148 K N 0.148 120.554 120.400 0.010 0.000 2.314 148 K HA 0.175 4.495 4.320 0.000 0.000 0.198 148 K C 1.121 177.735 176.600 0.024 0.000 1.045 148 K CA 0.778 57.072 56.287 0.012 0.000 0.988 148 K CB 0.458 32.958 32.500 -0.001 0.000 0.783 148 K HN 0.576 nan 8.250 nan 0.000 0.484 149 I N -3.152 117.436 120.570 0.031 0.000 3.074 149 I HA 0.261 4.431 4.170 0.000 0.000 0.310 149 I C 0.517 176.676 176.117 0.070 0.000 1.153 149 I CA -0.852 60.486 61.300 0.062 0.000 0.993 149 I CB 2.020 40.056 38.000 0.059 0.000 1.237 149 I HN -0.191 nan 8.210 nan 0.000 0.443 150 E N 1.567 121.834 120.200 0.113 0.000 2.152 150 E HA 0.053 4.403 4.350 0.000 0.000 0.192 150 E C -0.264 176.379 176.600 0.071 0.000 0.983 150 E CA 0.870 57.331 56.400 0.101 0.000 0.818 150 E CB 0.024 29.820 29.700 0.161 0.000 0.758 150 E HN 0.569 nan 8.360 nan 0.000 0.467 151 N N -0.491 118.246 118.700 0.061 0.000 2.284 151 N HA 0.321 5.062 4.740 0.000 0.000 0.289 151 N C -1.376 174.167 175.510 0.054 0.000 1.179 151 N CA -0.410 52.668 53.050 0.045 0.000 0.774 151 N CB 1.953 40.456 38.487 0.027 0.000 1.548 151 N HN -0.064 nan 8.380 nan 0.000 0.473 152 A N 1.621 124.482 122.820 0.069 0.000 2.922 152 A HA 0.490 4.810 4.320 0.000 0.000 0.298 152 A C -0.353 177.373 177.584 0.237 0.000 1.588 152 A CA -0.044 52.058 52.037 0.109 0.000 1.288 152 A CB -1.176 17.851 19.000 0.044 0.000 1.130 152 A HN 0.517 nan 8.150 nan 0.000 0.557 153 L N -0.986 120.350 121.223 0.188 0.000 2.622 153 L HA 0.995 5.335 4.340 0.000 0.000 0.258 153 L C -0.893 176.028 176.870 0.085 0.000 0.996 153 L CA -1.121 53.769 54.840 0.083 0.000 0.858 153 L CB 0.978 43.023 42.059 -0.025 0.000 1.449 153 L HN 0.430 nan 8.230 nan 0.000 0.411 154 F N -1.726 118.159 119.950 -0.109 0.000 2.643 154 F HA 1.006 5.533 4.527 0.000 0.000 0.314 154 F C -0.366 175.296 175.800 -0.230 0.000 1.096 154 F CA -0.133 57.742 58.000 -0.209 0.000 0.953 154 F CB 1.745 40.544 39.000 -0.335 0.000 1.345 154 F HN 0.857 nan 8.300 nan 0.000 0.468 155 T N -1.305 113.192 114.554 -0.095 0.000 2.906 155 T HA 0.752 5.102 4.350 0.000 0.000 0.295 155 T C -1.683 172.887 174.700 -0.218 0.000 1.075 155 T CA -0.646 61.337 62.100 -0.195 0.000 1.005 155 T CB 1.862 70.646 68.868 -0.140 0.000 1.136 155 T HN 0.530 nan 8.240 nan 0.000 0.498 156 F N 1.745 121.670 119.950 -0.041 0.000 2.493 156 F HA 0.574 5.102 4.527 0.000 0.000 0.329 156 F C -0.928 174.931 175.800 0.099 0.000 1.126 156 F CA -1.174 56.842 58.000 0.026 0.000 0.937 156 F CB 1.913 40.921 39.000 0.013 0.000 1.146 156 F HN 0.738 nan 8.300 nan 0.000 0.442 157 Y N 5.324 125.744 120.300 0.199 0.000 2.338 157 Y HA 0.625 5.175 4.550 0.000 0.000 0.328 157 Y C -1.549 174.459 175.900 0.179 0.000 0.965 157 Y CA -1.148 57.030 58.100 0.131 0.000 1.208 157 Y CB 0.875 39.062 38.460 -0.456 0.000 1.132 157 Y HN 0.441 nan 8.280 nan 0.000 0.469 158 L N 9.608 130.630 121.223 -0.334 0.000 2.297 158 L HA 0.404 4.745 4.340 0.000 0.000 0.277 158 L C -2.285 174.288 176.870 -0.495 0.000 1.040 158 L CA -2.130 52.536 54.840 -0.290 0.000 0.867 158 L CB 1.126 43.087 42.059 -0.163 0.000 1.244 158 L HN 0.519 nan 8.230 nan 0.000 0.433 159 P HA -0.099 nan 4.420 nan 0.000 0.260 159 P C 0.932 178.003 177.300 -0.382 0.000 1.185 159 P CA 0.333 63.137 63.100 -0.493 0.000 0.763 159 P CB 1.771 33.213 31.700 -0.430 0.000 0.776 160 V N 4.202 123.983 119.914 -0.221 0.000 2.594 160 V HA -0.258 3.862 4.120 0.000 0.000 0.253 160 V C 2.136 178.198 176.094 -0.054 0.000 1.069 160 V CA 2.487 64.744 62.300 -0.072 0.000 1.082 160 V CB -1.469 30.380 31.823 0.042 0.000 0.680 160 V HN 0.708 nan 8.190 nan 0.000 0.469 161 H N -1.630 117.468 119.070 0.045 0.000 2.551 161 H HA 0.221 4.777 4.556 0.000 0.000 0.266 161 H C 0.346 175.716 175.328 0.069 0.000 0.977 161 H CA 0.676 56.755 56.048 0.052 0.000 1.163 161 H CB -0.151 29.653 29.762 0.070 0.000 1.381 161 H HN 0.454 nan 8.280 nan 0.000 0.581 162 D N 0.483 120.826 120.400 -0.095 0.000 2.328 162 D HA 0.122 4.762 4.640 0.000 0.000 0.243 162 D C 0.108 176.399 176.300 -0.016 0.000 1.324 162 D CA -0.453 53.586 54.000 0.066 0.000 0.966 162 D CB 0.752 41.644 40.800 0.153 0.000 1.324 162 D HN 0.226 nan 8.370 nan 0.000 0.549 163 K N 0.680 121.065 120.400 -0.025 0.000 2.442 163 K HA -0.095 4.225 4.320 0.000 0.000 0.198 163 K C 0.416 176.860 176.600 -0.259 0.000 1.044 163 K CA 0.811 57.007 56.287 -0.153 0.000 0.948 163 K CB 0.138 32.521 32.500 -0.196 0.000 0.762 163 K HN 0.450 nan 8.250 nan 0.000 0.472 164 H N -0.277 118.800 119.070 0.011 0.000 2.517 164 H HA 0.057 4.613 4.556 0.000 0.000 0.282 164 H C 0.049 175.376 175.328 -0.002 0.000 1.023 164 H CA 0.187 56.245 56.048 0.018 0.000 1.169 164 H CB 0.488 30.267 29.762 0.029 0.000 1.454 164 H HN 0.101 nan 8.280 nan 0.000 0.556 165 T N -2.429 112.139 114.554 0.023 0.000 2.906 165 T HA 0.778 5.128 4.350 0.000 0.000 0.295 165 T C 0.262 174.857 174.700 -0.174 0.000 1.075 165 T CA -0.673 61.382 62.100 -0.074 0.000 1.005 165 T CB 2.637 71.476 68.868 -0.049 0.000 1.136 165 T HN 0.195 nan 8.240 nan 0.000 0.498 166 G N 0.132 108.721 108.800 -0.352 0.000 2.646 166 G HA2 0.620 4.580 3.960 0.000 0.000 0.291 166 G HA3 0.620 4.580 3.960 0.000 0.000 0.291 166 G C -2.207 172.358 174.900 -0.559 0.000 1.445 166 G CA -0.871 44.064 45.100 -0.275 0.000 0.814 166 G HN 0.592 nan 8.290 nan 0.000 0.495 167 F N -0.017 120.027 119.950 0.156 0.000 2.539 167 F HA 0.590 5.117 4.527 0.000 0.000 0.318 167 F C -0.265 175.560 175.800 0.041 0.000 1.135 167 F CA -0.790 57.279 58.000 0.114 0.000 0.915 167 F CB 2.489 41.566 39.000 0.127 0.000 1.176 167 F HN 0.410 nan 8.300 nan 0.000 0.440 168 L N 3.292 124.559 121.223 0.074 0.000 2.287 168 L HA 0.699 5.039 4.340 0.000 0.000 0.287 168 L C -0.436 176.394 176.870 -0.066 0.000 1.022 168 L CA 0.222 54.941 54.840 -0.202 0.000 0.814 168 L CB 1.398 43.223 42.059 -0.389 0.000 1.217 168 L HN 0.572 nan 8.230 nan 0.000 0.420 169 T N 6.465 121.003 114.554 -0.026 0.000 2.794 169 T HA 0.596 4.946 4.350 0.000 0.000 0.280 169 T C -0.182 174.544 174.700 0.044 0.000 0.987 169 T CA -0.128 62.032 62.100 0.100 0.000 0.993 169 T CB 0.835 69.866 68.868 0.271 0.000 0.939 169 T HN 0.418 nan 8.240 nan 0.000 0.449 170 I N 2.374 122.973 120.570 0.047 0.000 2.362 170 I HA 0.523 4.694 4.170 0.000 0.000 0.289 170 I C 1.147 177.303 176.117 0.066 0.000 0.994 170 I CA -0.241 61.083 61.300 0.039 0.000 1.158 170 I CB 1.449 39.434 38.000 -0.026 0.000 1.315 170 I HN 0.940 nan 8.210 nan 0.000 0.451 171 G N 4.118 112.945 108.800 0.045 0.000 2.213 171 G HA2 -0.102 3.858 3.960 0.000 0.000 0.226 171 G HA3 -0.102 3.858 3.960 0.000 0.000 0.226 171 G C 0.226 175.050 174.900 -0.127 0.000 0.992 171 G CA -0.235 44.886 45.100 0.036 0.000 0.632 171 G HN 1.139 nan 8.290 nan 0.000 0.511 172 G N -1.059 107.488 108.800 -0.421 0.000 2.559 172 G HA2 0.612 4.572 3.960 0.000 0.000 0.291 172 G HA3 0.612 4.572 3.960 0.000 0.000 0.291 172 G C -1.396 173.204 174.900 -0.501 0.000 1.424 172 G CA -0.573 43.912 45.100 -1.025 0.000 0.786 172 G HN 0.727 nan 8.290 nan 0.000 0.485 173 I N 1.215 121.637 120.570 -0.248 0.000 2.339 173 I HA 0.299 4.469 4.170 0.000 0.000 0.290 173 I C -0.496 175.773 176.117 0.252 0.000 0.994 173 I CA -0.736 60.653 61.300 0.148 0.000 1.191 173 I CB 1.828 39.961 38.000 0.221 0.000 1.343 173 I HN 0.183 nan 8.210 nan 0.000 0.458 174 E N 6.439 126.834 120.200 0.326 0.000 2.130 174 E HA 0.105 4.455 4.350 0.000 0.000 0.284 174 E C 0.622 177.216 176.600 -0.010 0.000 1.018 174 E CA -0.252 56.208 56.400 0.100 0.000 0.817 174 E CB 1.187 30.805 29.700 -0.137 0.000 1.078 174 E HN 0.431 nan 8.360 nan 0.000 0.396 175 E N 2.561 122.711 120.200 -0.082 0.000 2.209 175 E HA -0.231 4.119 4.350 0.000 0.000 0.196 175 E C 1.723 178.020 176.600 -0.505 0.000 0.993 175 E CA 0.885 57.096 56.400 -0.315 0.000 0.819 175 E CB -0.106 29.443 29.700 -0.252 0.000 0.745 175 E HN 0.508 nan 8.360 nan 0.000 0.477 176 R N -0.107 120.090 120.500 -0.504 0.000 2.193 176 R HA -0.057 4.283 4.340 0.000 0.000 0.229 176 R C 1.654 177.616 176.300 -0.563 0.000 1.110 176 R CA 1.047 56.821 56.100 -0.544 0.000 0.988 176 R CB -0.523 29.415 30.300 -0.603 0.000 0.871 176 R HN 0.033 nan 8.270 nan 0.000 0.458 177 F N 0.394 120.046 119.950 -0.497 0.000 2.710 177 F HA 0.145 4.672 4.527 0.000 0.000 0.298 177 F C 0.350 175.919 175.800 -0.385 0.000 1.137 177 F CA -0.436 57.154 58.000 -0.682 0.000 1.444 177 F CB -0.229 38.157 39.000 -1.022 0.000 1.111 177 F HN 0.062 nan 8.300 nan 0.000 0.580 178 Y N -2.812 117.304 120.300 -0.307 0.000 2.625 178 Y HA 0.674 5.224 4.550 0.000 0.000 0.338 178 Y C -0.788 175.090 175.900 -0.038 0.000 1.123 178 Y CA -2.293 55.741 58.100 -0.110 0.000 1.046 178 Y CB 0.617 39.044 38.460 -0.055 0.000 1.299 178 Y HN -0.297 nan 8.280 nan 0.000 0.464 179 E N 1.364 121.625 120.200 0.103 0.000 2.191 179 E HA 0.518 4.868 4.350 0.000 0.000 0.278 179 E C 0.329 177.001 176.600 0.120 0.000 0.972 179 E CA 0.323 56.737 56.400 0.023 0.000 0.804 179 E CB 1.490 31.227 29.700 0.062 0.000 1.110 179 E HN 1.157 nan 8.360 nan 0.000 0.394 180 G N 3.909 112.732 108.800 0.037 0.000 2.752 180 G HA2 -0.210 3.750 3.960 0.000 0.000 0.234 180 G HA3 -0.210 3.750 3.960 0.000 0.000 0.234 180 G C -2.595 172.434 174.900 0.215 0.000 1.367 180 G CA -1.002 44.160 45.100 0.104 0.000 0.879 180 G HN 0.414 nan 8.290 nan 0.000 0.563 181 P HA 0.515 nan 4.420 nan 0.000 0.278 181 P C 0.286 177.728 177.300 0.236 0.000 1.238 181 P CA -0.594 62.648 63.100 0.236 0.000 0.794 181 P CB 0.599 32.392 31.700 0.155 0.000 0.955 182 L N 1.537 122.877 121.223 0.195 0.000 2.417 182 L HA 0.273 4.613 4.340 0.000 0.000 0.268 182 L C 0.566 177.414 176.870 -0.037 0.000 1.158 182 L CA 0.369 55.181 54.840 -0.046 0.000 0.819 182 L CB 0.370 42.252 42.059 -0.295 0.000 1.112 182 L HN 0.328 nan 8.230 nan 0.000 0.458 183 T N 1.382 115.865 114.554 -0.117 0.000 2.786 183 T HA 0.415 4.765 4.350 0.000 0.000 0.283 183 T C -0.842 173.759 174.700 -0.164 0.000 0.992 183 T CA -0.353 61.746 62.100 -0.002 0.000 0.954 183 T CB 0.400 69.345 68.868 0.129 0.000 0.934 183 T HN 0.120 nan 8.240 nan 0.000 0.440 184 Y N 2.136 122.442 120.300 0.009 0.000 2.323 184 Y HA 0.414 4.964 4.550 0.000 0.000 0.331 184 Y C 0.871 176.763 175.900 -0.013 0.000 1.092 184 Y CA -0.722 57.358 58.100 -0.032 0.000 1.150 184 Y CB 0.978 39.424 38.460 -0.025 0.000 1.200 184 Y HN 0.416 nan 8.280 nan 0.000 0.472 185 E N 3.472 123.714 120.200 0.070 0.000 2.176 185 E HA 0.249 4.599 4.350 0.000 0.000 0.267 185 E C -0.780 175.854 176.600 0.056 0.000 0.893 185 E CA -1.029 55.395 56.400 0.040 0.000 0.761 185 E CB 1.523 31.194 29.700 -0.048 0.000 1.133 185 E HN 0.409 nan 8.360 nan 0.000 0.409 186 K N 2.236 122.671 120.400 0.059 0.000 2.326 186 K HA 0.272 4.592 4.320 0.000 0.000 0.275 186 K C 0.666 177.285 176.600 0.032 0.000 1.018 186 K CA -0.310 56.012 56.287 0.058 0.000 0.962 186 K CB 0.715 33.236 32.500 0.035 0.000 0.953 186 K HN 0.433 nan 8.250 nan 0.000 0.475 187 L N 2.282 123.531 121.223 0.044 0.000 2.452 187 L HA 0.058 4.398 4.340 0.000 0.000 0.267 187 L C 1.525 178.371 176.870 -0.040 0.000 1.188 187 L CA 0.122 54.964 54.840 0.002 0.000 0.821 187 L CB 0.170 42.199 42.059 -0.049 0.000 1.102 187 L HN 0.778 nan 8.230 nan 0.000 0.470 188 N N -0.460 118.218 118.700 -0.036 0.000 2.177 188 N HA 0.041 4.781 4.740 0.000 0.000 0.218 188 N C 0.073 175.554 175.510 -0.047 0.000 1.182 188 N CA -0.431 52.590 53.050 -0.048 0.000 0.882 188 N CB 0.639 39.106 38.487 -0.033 0.000 1.052 188 N HN 0.558 nan 8.380 nan 0.000 0.519 189 H N 1.111 120.090 119.070 -0.152 0.000 2.928 189 H HA 0.111 4.667 4.556 0.000 0.000 0.371 189 H C -0.619 174.512 175.328 -0.327 0.000 1.186 189 H CA -0.357 55.601 56.048 -0.150 0.000 1.134 189 H CB 2.404 32.147 29.762 -0.032 0.000 1.824 189 H HN 0.190 nan 8.280 nan 0.000 0.554 190 D N 2.097 122.407 120.400 -0.150 0.000 2.379 190 D HA 0.016 4.657 4.640 0.000 0.000 0.208 190 D C 1.000 177.096 176.300 -0.339 0.000 1.065 190 D CA 0.157 53.949 54.000 -0.347 0.000 0.848 190 D CB 0.649 41.312 40.800 -0.228 0.000 0.949 190 D HN 0.406 nan 8.370 nan 0.000 0.509 191 L N -1.240 119.990 121.223 0.012 0.000 2.840 191 L HA 0.259 4.599 4.340 0.000 0.000 0.249 191 L C -0.364 176.077 176.870 -0.715 0.000 1.119 191 L CA -0.095 54.553 54.840 -0.319 0.000 0.930 191 L CB 0.424 42.278 42.059 -0.341 0.000 1.295 191 L HN -0.149 nan 8.230 nan 0.000 0.534 192 Y N -2.300 117.812 120.300 -0.312 0.000 2.536 192 Y HA 0.300 4.850 4.550 0.000 0.000 0.347 192 Y C -0.813 174.966 175.900 -0.203 0.000 1.000 192 Y CA -1.363 56.611 58.100 -0.209 0.000 1.051 192 Y CB 0.749 39.050 38.460 -0.265 0.000 1.259 192 Y HN -0.087 nan 8.280 nan 0.000 0.468 193 W N 2.626 124.096 121.300 0.282 0.000 1.606 193 W HA 0.357 5.017 4.660 0.000 0.000 0.455 193 W C 0.036 176.611 176.519 0.093 0.000 0.711 193 W CA -0.156 57.339 57.345 0.250 0.000 1.876 193 W CB 0.111 29.824 29.460 0.422 0.000 1.776 193 W HN 0.323 nan 8.180 nan 0.000 0.229 194 Q N 3.305 123.197 119.800 0.153 0.000 2.333 194 Q HA 0.616 4.956 4.340 0.000 0.000 0.267 194 Q C -0.242 175.751 176.000 -0.012 0.000 1.012 194 Q CA -0.667 55.148 55.803 0.021 0.000 0.824 194 Q CB 1.478 30.197 28.738 -0.032 0.000 1.290 194 Q HN 0.509 nan 8.270 nan 0.000 0.449 195 I N -1.006 119.519 120.570 -0.076 0.000 3.206 195 I HA 0.665 4.835 4.170 0.000 0.000 0.313 195 I C -0.778 175.285 176.117 -0.091 0.000 1.103 195 I CA -0.987 60.267 61.300 -0.077 0.000 0.985 195 I CB 2.530 40.466 38.000 -0.106 0.000 1.240 195 I HN 0.333 nan 8.210 nan 0.000 0.464 196 T N 3.821 118.340 114.554 -0.058 0.000 2.779 196 T HA 0.742 5.092 4.350 0.000 0.000 0.280 196 T C -0.438 174.253 174.700 -0.015 0.000 0.987 196 T CA -0.371 61.706 62.100 -0.038 0.000 0.966 196 T CB 0.992 69.849 68.868 -0.018 0.000 0.933 196 T HN 0.374 nan 8.240 nan 0.000 0.442 197 L N 2.249 123.470 121.223 -0.002 0.000 2.466 197 L HA 0.491 4.831 4.340 0.000 0.000 0.258 197 L C -0.837 176.087 176.870 0.090 0.000 0.973 197 L CA -1.292 53.585 54.840 0.062 0.000 0.826 197 L CB 2.377 44.475 42.059 0.064 0.000 1.372 197 L HN 0.452 nan 8.230 nan 0.000 0.409 198 D N 1.746 122.213 120.400 0.111 0.000 2.302 198 D HA 0.496 5.137 4.640 0.000 0.000 0.248 198 D C -0.265 176.032 176.300 -0.005 0.000 1.094 198 D CA 0.066 54.086 54.000 0.033 0.000 0.897 198 D CB 2.070 42.912 40.800 0.070 0.000 1.200 198 D HN 0.562 nan 8.370 nan 0.000 0.429 199 A N 2.673 125.374 122.820 -0.199 0.000 2.318 199 A HA 0.562 4.882 4.320 0.000 0.000 0.324 199 A C -1.116 176.241 177.584 -0.379 0.000 1.170 199 A CA -0.673 51.159 52.037 -0.341 0.000 0.810 199 A CB 0.528 19.228 19.000 -0.502 0.000 1.198 199 A HN 0.606 nan 8.150 nan 0.000 0.484 200 H N 0.265 119.232 119.070 -0.171 0.000 2.689 200 H HA 0.579 5.135 4.556 0.000 0.000 0.346 200 H C -1.050 174.236 175.328 -0.071 0.000 1.037 200 H CA -0.702 55.318 56.048 -0.046 0.000 1.234 200 H CB 1.891 31.614 29.762 -0.065 0.000 1.572 200 H HN 0.300 nan 8.280 nan 0.000 0.524 201 V N 3.407 123.379 119.914 0.097 0.000 2.443 201 V HA 0.534 4.654 4.120 0.000 0.000 0.272 201 V C 0.968 177.006 176.094 -0.094 0.000 1.002 201 V CA 0.193 62.463 62.300 -0.049 0.000 0.840 201 V CB 0.627 32.435 31.823 -0.025 0.000 1.042 201 V HN 1.218 nan 8.190 nan 0.000 0.446 202 G N 4.965 113.724 108.800 -0.068 0.000 2.557 202 G HA2 -0.310 3.650 3.960 0.000 0.000 0.292 202 G HA3 -0.310 3.650 3.960 0.000 0.000 0.292 202 G C 0.758 175.630 174.900 -0.047 0.000 1.162 202 G CA 0.736 45.797 45.100 -0.065 0.000 0.964 202 G HN 0.538 nan 8.290 nan 0.000 0.541 203 N N 1.408 120.065 118.700 -0.072 0.000 2.405 203 N HA 0.131 4.871 4.740 0.000 0.000 0.175 203 N C 1.461 176.927 175.510 -0.073 0.000 1.051 203 N CA 1.071 54.086 53.050 -0.057 0.000 0.899 203 N CB 0.294 38.744 38.487 -0.061 0.000 1.000 203 N HN 0.849 nan 8.380 nan 0.000 0.451 204 I N -1.601 118.883 120.570 -0.143 0.000 2.713 204 I HA 0.476 4.646 4.170 0.000 0.000 0.300 204 I C -0.089 175.980 176.117 -0.080 0.000 1.009 204 I CA -0.661 60.523 61.300 -0.194 0.000 1.305 204 I CB 1.447 39.165 38.000 -0.471 0.000 1.430 204 I HN -0.214 nan 8.210 nan 0.000 0.546 205 M N 5.255 124.854 119.600 -0.003 0.000 2.471 205 M HA 0.514 4.994 4.480 0.000 0.000 0.284 205 M C -2.426 173.958 176.300 0.142 0.000 1.203 205 M CA -0.605 54.729 55.300 0.056 0.000 0.915 205 M CB 2.533 35.088 32.600 -0.075 0.000 1.734 205 M HN 0.688 nan 8.290 nan 0.000 0.485 206 L N 3.012 124.326 121.223 0.151 0.000 2.372 206 L HA 0.486 4.826 4.340 0.000 0.000 0.274 206 L C -0.625 176.263 176.870 0.030 0.000 0.988 206 L CA -0.495 54.440 54.840 0.158 0.000 0.833 206 L CB 2.022 44.262 42.059 0.302 0.000 1.236 206 L HN 0.740 nan 8.230 nan 0.000 0.410 207 E N 4.290 124.498 120.200 0.014 0.000 2.313 207 E HA 0.128 4.478 4.350 0.000 0.000 0.276 207 E C -0.350 176.263 176.600 0.022 0.000 1.031 207 E CA -0.371 56.027 56.400 -0.002 0.000 0.857 207 E CB 0.563 30.267 29.700 0.005 0.000 1.040 207 E HN 0.385 nan 8.360 nan 0.000 0.408 208 K N 0.998 121.412 120.400 0.023 0.000 3.156 208 K HA -0.234 4.086 4.320 0.000 0.000 0.266 208 K C -0.597 176.018 176.600 0.026 0.000 0.966 208 K CA 0.289 56.590 56.287 0.024 0.000 0.719 208 K CB -1.744 30.765 32.500 0.014 0.000 1.333 208 K HN 0.508 nan 8.250 nan 0.000 0.468 209 A N 1.112 123.967 122.820 0.058 0.000 2.351 209 A HA 0.311 4.632 4.320 0.000 0.000 0.257 209 A C 0.412 178.005 177.584 0.014 0.000 1.087 209 A CA -0.502 51.582 52.037 0.079 0.000 0.798 209 A CB 0.375 19.539 19.000 0.272 0.000 1.033 209 A HN 0.341 nan 8.150 nan 0.000 0.488 210 N N -0.408 118.260 118.700 -0.054 0.000 2.514 210 N HA 0.337 5.077 4.740 0.000 0.000 0.277 210 N C -1.179 174.230 175.510 -0.169 0.000 1.126 210 N CA 0.175 53.146 53.050 -0.131 0.000 0.978 210 N CB 0.855 39.220 38.487 -0.204 0.000 1.106 210 N HN 0.547 nan 8.380 nan 0.000 0.461 211 C N 3.318 122.492 119.300 -0.210 0.000 2.346 211 C HA 0.482 4.942 4.460 0.000 0.000 0.326 211 C C 0.453 175.264 174.990 -0.299 0.000 1.224 211 C CA -0.843 57.990 59.018 -0.307 0.000 1.408 211 C CB -0.313 27.155 27.740 -0.454 0.000 2.089 211 C HN 0.569 nan 8.230 nan 0.000 0.456 212 I N 3.550 123.939 120.570 -0.301 0.000 2.312 212 I HA 0.235 4.405 4.170 0.000 0.000 0.291 212 I C -0.110 175.909 176.117 -0.164 0.000 1.031 212 I CA -0.123 61.072 61.300 -0.175 0.000 1.293 212 I CB 0.984 38.883 38.000 -0.168 0.000 1.403 212 I HN 0.320 nan 8.210 nan 0.000 0.484 213 V N 5.678 125.555 119.914 -0.061 0.000 2.372 213 V HA 0.166 4.286 4.120 0.000 0.000 0.261 213 V C -0.333 175.836 176.094 0.124 0.000 1.055 213 V CA 0.016 62.288 62.300 -0.047 0.000 0.930 213 V CB 0.848 32.643 31.823 -0.046 0.000 1.031 213 V HN 0.678 nan 8.190 nan 0.000 0.479 214 D N 2.882 123.284 120.400 0.004 0.000 2.575 214 D HA 0.251 4.891 4.640 0.000 0.000 0.250 214 D C 1.006 177.222 176.300 -0.140 0.000 1.279 214 D CA -0.081 53.903 54.000 -0.027 0.000 0.925 214 D CB 1.978 42.795 40.800 0.028 0.000 1.261 214 D HN 0.407 nan 8.370 nan 0.000 0.567 215 S N 1.568 117.067 115.700 -0.335 0.000 2.507 215 S HA 0.013 4.483 4.470 0.000 0.000 0.235 215 S C 1.836 176.250 174.600 -0.309 0.000 0.988 215 S CA 0.514 58.431 58.200 -0.472 0.000 0.944 215 S CB 0.025 62.541 63.200 -1.139 0.000 0.762 215 S HN 0.463 nan 8.310 nan 0.000 0.526 216 G N 0.432 109.109 108.800 -0.204 0.000 2.920 216 G HA2 0.247 4.208 3.960 0.000 0.000 0.208 216 G HA3 0.247 4.208 3.960 0.000 0.000 0.208 216 G C 0.099 174.991 174.900 -0.013 0.000 1.159 216 G CA 0.029 45.062 45.100 -0.112 0.000 0.784 216 G HN 0.480 nan 8.290 nan 0.000 0.535 217 T N 0.351 114.907 114.554 0.004 0.000 2.770 217 T HA 0.337 4.687 4.350 0.000 0.000 0.283 217 T C 1.367 176.099 174.700 0.054 0.000 0.988 217 T CA -0.047 62.112 62.100 0.098 0.000 0.957 217 T CB 1.681 70.588 68.868 0.066 0.000 0.930 217 T HN 0.157 nan 8.240 nan 0.000 0.443 218 S N 1.512 117.274 115.700 0.103 0.000 2.561 218 S HA 0.370 4.840 4.470 0.000 0.000 0.225 218 S C 0.858 175.505 174.600 0.078 0.000 0.977 218 S CA -0.069 58.173 58.200 0.070 0.000 0.926 218 S CB 0.046 63.295 63.200 0.082 0.000 0.769 218 S HN 0.824 nan 8.310 nan 0.000 0.533 219 A N 0.716 123.584 122.820 0.079 0.000 2.504 219 A HA 0.764 5.084 4.320 0.000 0.000 0.285 219 A C -0.970 176.607 177.584 -0.011 0.000 1.261 219 A CA -0.861 51.212 52.037 0.060 0.000 0.741 219 A CB 0.668 19.722 19.000 0.090 0.000 1.327 219 A HN 0.227 nan 8.150 nan 0.000 0.441 220 I N 2.113 122.663 120.570 -0.033 0.000 2.321 220 I HA 0.360 4.530 4.170 0.000 0.000 0.291 220 I C 0.546 176.594 176.117 -0.114 0.000 0.998 220 I CA 0.205 61.425 61.300 -0.133 0.000 1.227 220 I CB 0.607 38.435 38.000 -0.286 0.000 1.368 220 I HN 0.763 nan 8.210 nan 0.000 0.466 221 T N 4.606 119.073 114.554 -0.145 0.000 2.867 221 T HA 0.793 5.143 4.350 0.000 0.000 0.282 221 T C -0.199 174.415 174.700 -0.143 0.000 1.000 221 T CA -0.620 61.385 62.100 -0.160 0.000 1.042 221 T CB 1.977 70.678 68.868 -0.278 0.000 0.973 221 T HN 0.457 nan 8.240 nan 0.000 0.465 222 V N -0.927 118.885 119.914 -0.170 0.000 3.078 222 V HA 0.795 4.915 4.120 0.000 0.000 0.311 222 V C -3.281 172.615 176.094 -0.331 0.000 1.138 222 V CA -3.302 58.755 62.300 -0.404 0.000 1.007 222 V CB 1.585 33.357 31.823 -0.085 0.000 1.045 222 V HN 0.694 nan 8.190 nan 0.000 0.432 223 P HA 0.155 nan 4.420 nan 0.000 0.265 223 P C 1.271 178.557 177.300 -0.025 0.000 1.193 223 P CA 0.873 63.857 63.100 -0.193 0.000 0.765 223 P CB 0.706 32.287 31.700 -0.199 0.000 0.823 224 T N -0.206 114.344 114.554 -0.006 0.000 2.624 224 T HA -0.315 4.035 4.350 0.000 0.000 0.268 224 T C 1.490 176.223 174.700 0.054 0.000 1.041 224 T CA 2.058 64.175 62.100 0.028 0.000 1.159 224 T CB -1.156 67.724 68.868 0.021 0.000 0.863 224 T HN 0.361 nan 8.240 nan 0.000 0.434 225 D N 0.279 120.711 120.400 0.053 0.000 2.117 225 D HA -0.108 4.532 4.640 0.000 0.000 0.197 225 D C 1.758 178.104 176.300 0.077 0.000 0.987 225 D CA 0.857 54.887 54.000 0.050 0.000 0.829 225 D CB -0.555 40.269 40.800 0.039 0.000 0.961 225 D HN 0.411 nan 8.370 nan 0.000 0.460 226 F N 0.350 120.278 119.950 -0.036 0.000 2.134 226 F HA -0.102 4.425 4.527 0.000 0.000 0.299 226 F C 1.922 177.714 175.800 -0.014 0.000 1.097 226 F CA 0.981 58.972 58.000 -0.015 0.000 1.264 226 F CB -0.483 38.509 39.000 -0.014 0.000 1.001 226 F HN 0.098 nan 8.300 nan 0.000 0.479 227 L N 0.865 122.255 121.223 0.278 0.000 2.027 227 L HA -0.201 4.139 4.340 0.000 0.000 0.206 227 L C 1.929 178.797 176.870 -0.003 0.000 1.074 227 L CA 2.097 57.018 54.840 0.135 0.000 0.745 227 L CB -1.366 40.722 42.059 0.049 0.000 0.898 227 L HN 0.199 nan 8.230 nan 0.000 0.433 228 N N -0.675 118.027 118.700 0.004 0.000 2.061 228 N HA -0.244 4.496 4.740 0.000 0.000 0.193 228 N C 1.687 177.168 175.510 -0.048 0.000 1.030 228 N CA 1.630 54.674 53.050 -0.011 0.000 0.856 228 N CB -0.145 38.347 38.487 0.009 0.000 1.023 228 N HN 0.410 nan 8.380 nan 0.000 0.424 229 K N 0.790 121.136 120.400 -0.090 0.000 2.026 229 K HA -0.103 4.217 4.320 0.000 0.000 0.208 229 K C 2.155 178.661 176.600 -0.157 0.000 1.048 229 K CA 1.255 57.458 56.287 -0.140 0.000 0.929 229 K CB -0.165 32.199 32.500 -0.227 0.000 0.713 229 K HN 0.191 nan 8.250 nan 0.000 0.439 230 M N 0.897 120.380 119.600 -0.196 0.000 2.110 230 M HA -0.238 4.242 4.480 0.000 0.000 0.257 230 M C 2.141 178.378 176.300 -0.106 0.000 1.071 230 M CA 1.804 57.002 55.300 -0.170 0.000 1.096 230 M CB -0.593 31.931 32.600 -0.127 0.000 1.300 230 M HN 0.125 nan 8.290 nan 0.000 0.411 231 L N -0.286 120.886 121.223 -0.085 0.000 2.353 231 L HA -0.131 4.209 4.340 0.000 0.000 0.220 231 L C 0.747 177.607 176.870 -0.017 0.000 1.133 231 L CA 0.266 55.077 54.840 -0.050 0.000 0.798 231 L CB -0.822 41.202 42.059 -0.059 0.000 0.922 231 L HN 0.383 nan 8.230 nan 0.000 0.445 232 Q N 1.807 121.589 119.800 -0.031 0.000 2.275 232 Q HA -0.079 4.262 4.340 0.000 0.000 0.293 232 Q C 0.179 176.172 176.000 -0.012 0.000 1.129 232 Q CA 0.090 55.882 55.803 -0.018 0.000 0.971 232 Q CB -0.013 28.706 28.738 -0.033 0.000 1.098 232 Q HN 0.280 nan 8.270 nan 0.000 0.386 233 N N 1.651 120.353 118.700 0.004 0.000 2.753 233 N HA -0.220 4.520 4.740 0.000 0.000 0.251 233 N C -0.043 175.474 175.510 0.011 0.000 1.097 233 N CA 0.684 53.739 53.050 0.008 0.000 0.786 233 N CB -0.928 37.559 38.487 -0.000 0.000 1.137 233 N HN 0.601 nan 8.380 nan 0.000 0.566 234 L N 0.628 121.860 121.223 0.016 0.000 2.627 234 L HA 0.030 4.370 4.340 0.000 0.000 0.233 234 L C 0.044 176.938 176.870 0.041 0.000 1.144 234 L CA 0.258 55.112 54.840 0.022 0.000 0.892 234 L CB -0.163 41.906 42.059 0.018 0.000 1.039 234 L HN 0.068 nan 8.230 nan 0.000 0.442 235 D N 0.161 120.588 120.400 0.044 0.000 2.723 235 D HA -0.133 4.507 4.640 0.000 0.000 0.236 235 D C -0.370 175.975 176.300 0.075 0.000 1.138 235 D CA 0.399 54.431 54.000 0.053 0.000 0.676 235 D CB -1.356 39.471 40.800 0.045 0.000 1.069 235 D HN 0.056 nan 8.370 nan 0.000 0.430 236 V N 0.684 120.654 119.914 0.092 0.000 2.628 236 V HA 0.632 4.752 4.120 0.000 0.000 0.306 236 V C 0.733 176.928 176.094 0.169 0.000 1.045 236 V CA -0.694 61.689 62.300 0.138 0.000 0.905 236 V CB 2.667 34.577 31.823 0.144 0.000 0.997 236 V HN 0.071 nan 8.190 nan 0.000 0.436 237 I N 3.127 123.810 120.570 0.189 0.000 2.647 237 I HA 0.483 4.653 4.170 0.000 0.000 0.295 237 I C -0.391 175.791 176.117 0.109 0.000 1.078 237 I CA -0.826 60.561 61.300 0.144 0.000 1.048 237 I CB 2.331 40.385 38.000 0.091 0.000 1.239 237 I HN 0.516 nan 8.210 nan 0.000 0.421 238 K N 4.828 125.196 120.400 -0.052 0.000 2.211 238 K HA 0.453 4.773 4.320 0.000 0.000 0.275 238 K C -0.950 175.545 176.600 -0.175 0.000 1.024 238 K CA -0.506 55.573 56.287 -0.346 0.000 0.887 238 K CB 1.405 33.525 32.500 -0.634 0.000 1.084 238 K HN 0.398 nan 8.250 nan 0.000 0.463 239 V N 6.968 126.808 119.914 -0.123 0.000 2.485 239 V HA 0.060 4.180 4.120 0.000 0.000 0.287 239 V C -2.086 173.931 176.094 -0.129 0.000 1.022 239 V CA -1.346 60.927 62.300 -0.045 0.000 1.067 239 V CB 0.500 32.362 31.823 0.064 0.000 0.967 239 V HN 0.819 nan 8.190 nan 0.000 0.479 240 P HA 0.082 nan 4.420 nan 0.000 0.262 240 P C 0.131 177.527 177.300 0.161 0.000 1.182 240 P CA 0.336 63.433 63.100 -0.006 0.000 0.761 240 P CB -0.057 31.761 31.700 0.197 0.000 0.795 241 F N -0.484 119.381 119.950 -0.141 0.000 2.935 241 F HA -0.248 4.280 4.527 0.000 0.000 0.317 241 F C 0.192 175.867 175.800 -0.209 0.000 0.699 241 F CA 0.580 58.495 58.000 -0.140 0.000 1.127 241 F CB -2.004 36.940 39.000 -0.092 0.000 1.491 241 F HN 0.232 nan 8.300 nan 0.000 0.337 242 L N 0.194 121.284 121.223 -0.222 0.000 2.362 242 L HA 0.460 4.800 4.340 0.000 0.000 0.271 242 L C -2.032 174.407 176.870 -0.719 0.000 1.002 242 L CA -1.923 52.611 54.840 -0.511 0.000 0.818 242 L CB 1.837 43.432 42.059 -0.773 0.000 1.298 242 L HN -0.430 nan 8.230 nan 0.000 0.420 243 P HA 0.060 nan 4.420 nan 0.000 0.246 243 P C -1.375 175.836 177.300 -0.147 0.000 1.675 243 P CA 0.340 63.262 63.100 -0.297 0.000 0.908 243 P CB -0.624 31.032 31.700 -0.075 0.000 1.890 244 F N -3.104 116.831 119.950 -0.025 0.000 2.740 244 F HA 0.407 4.934 4.527 0.000 0.000 0.312 244 F C -1.674 174.099 175.800 -0.045 0.000 1.121 244 F CA -2.127 55.906 58.000 0.055 0.000 0.977 244 F CB 0.108 39.163 39.000 0.090 0.000 1.265 244 F HN -0.267 nan 8.300 nan 0.000 0.443 245 Y N 1.431 121.927 120.300 0.325 0.000 2.352 245 Y HA 0.756 5.306 4.550 0.000 0.000 0.326 245 Y C 0.012 176.037 175.900 0.208 0.000 1.166 245 Y CA -1.212 57.020 58.100 0.220 0.000 1.182 245 Y CB 1.814 40.359 38.460 0.143 0.000 1.216 245 Y HN 0.602 nan 8.280 nan 0.000 0.474 246 V N 1.557 121.650 119.914 0.298 0.000 2.769 246 V HA 0.763 4.883 4.120 0.000 0.000 0.312 246 V C -0.255 175.938 176.094 0.164 0.000 1.061 246 V CA -0.637 61.779 62.300 0.194 0.000 0.931 246 V CB 2.087 34.004 31.823 0.155 0.000 1.010 246 V HN 0.860 nan 8.190 nan 0.000 0.433 247 T N 2.898 117.526 114.554 0.122 0.000 2.840 247 T HA 0.490 4.840 4.350 0.000 0.000 0.317 247 T C -1.373 173.373 174.700 0.077 0.000 1.401 247 T CA -0.540 61.622 62.100 0.104 0.000 1.028 247 T CB 1.226 70.164 68.868 0.117 0.000 1.317 247 T HN 0.489 nan 8.240 nan 0.000 0.495 248 L N 3.104 124.368 121.223 0.068 0.000 2.455 248 L HA 0.154 4.494 4.340 0.000 0.000 0.272 248 L C 1.866 178.771 176.870 0.058 0.000 1.174 248 L CA -0.614 54.261 54.840 0.059 0.000 0.869 248 L CB 0.442 42.532 42.059 0.052 0.000 1.130 248 L HN 0.897 nan 8.230 nan 0.000 0.474 249 c N 1.468 120.107 118.600 0.065 0.000 2.403 249 c HA -0.142 4.428 4.570 0.000 0.000 0.282 249 c C 2.120 176.247 174.090 0.062 0.000 1.297 249 c CA 1.063 57.435 56.329 0.071 0.000 1.785 249 c CB -1.242 41.374 42.510 0.177 0.000 1.963 249 c HN 0.974 nan 8.230 nan 0.000 0.507 250 N N 0.711 119.443 118.700 0.054 0.000 2.268 250 N HA -0.047 4.693 4.740 0.000 0.000 0.204 250 N C -0.072 175.457 175.510 0.032 0.000 1.124 250 N CA 0.087 53.160 53.050 0.039 0.000 0.838 250 N CB -0.811 37.696 38.487 0.033 0.000 0.994 250 N HN 0.422 nan 8.380 nan 0.000 0.489 251 N N 1.404 120.127 118.700 0.039 0.000 2.315 251 N HA -0.061 4.679 4.740 0.000 0.000 0.270 251 N C 0.006 175.536 175.510 0.033 0.000 1.329 251 N CA 0.341 53.415 53.050 0.040 0.000 0.860 251 N CB 0.564 39.084 38.487 0.055 0.000 1.095 251 N HN 0.122 nan 8.380 nan 0.000 0.487 252 S N 3.496 119.213 115.700 0.027 0.000 2.562 252 S HA 0.047 4.517 4.470 0.000 0.000 0.221 252 S C 1.342 175.955 174.600 0.021 0.000 0.975 252 S CA 0.372 58.584 58.200 0.021 0.000 0.918 252 S CB 0.274 63.483 63.200 0.016 0.000 0.772 252 S HN 0.593 nan 8.310 nan 0.000 0.531 253 K N 0.919 121.335 120.400 0.026 0.000 2.418 253 K HA 0.176 4.497 4.320 0.000 0.000 0.195 253 K C -0.042 176.575 176.600 0.029 0.000 1.035 253 K CA 0.129 56.428 56.287 0.020 0.000 1.003 253 K CB -0.061 32.449 32.500 0.017 0.000 0.793 253 K HN 0.322 nan 8.250 nan 0.000 0.494 254 L N 4.640 125.895 121.223 0.054 0.000 2.615 254 L HA 0.028 4.369 4.340 0.000 0.000 0.271 254 L C -1.781 175.143 176.870 0.090 0.000 1.183 254 L CA -1.217 53.685 54.840 0.105 0.000 0.933 254 L CB -0.364 41.779 42.059 0.140 0.000 1.199 254 L HN -0.007 nan 8.230 nan 0.000 0.487 255 P HA 0.129 nan 4.420 nan 0.000 0.276 255 P C -0.595 176.731 177.300 0.043 0.000 1.244 255 P CA -0.429 62.666 63.100 -0.009 0.000 0.801 255 P CB 1.083 32.710 31.700 -0.123 0.000 1.006 256 T N 2.023 116.589 114.554 0.019 0.000 2.767 256 T HA 0.370 4.720 4.350 0.000 0.000 0.284 256 T C -0.006 174.711 174.700 0.028 0.000 0.973 256 T CA -0.060 62.105 62.100 0.109 0.000 0.996 256 T CB -0.189 68.742 68.868 0.104 0.000 0.927 256 T HN 0.111 nan 8.240 nan 0.000 0.456 257 F N 2.579 122.610 119.950 0.135 0.000 2.529 257 F HA 0.222 4.749 4.527 0.000 0.000 0.365 257 F C 1.302 176.987 175.800 -0.191 0.000 1.102 257 F CA 0.028 57.977 58.000 -0.085 0.000 1.271 257 F CB 0.517 39.514 39.000 -0.005 0.000 1.120 257 F HN 0.474 nan 8.300 nan 0.000 0.579 258 E N 3.463 123.514 120.200 -0.249 0.000 2.244 258 E HA 0.346 4.697 4.350 0.000 0.000 0.260 258 E C -1.510 174.890 176.600 -0.334 0.000 0.884 258 E CA -0.599 55.701 56.400 -0.167 0.000 0.777 258 E CB 1.442 31.098 29.700 -0.073 0.000 1.197 258 E HN 0.278 nan 8.360 nan 0.000 0.416 259 F N 1.414 121.463 119.950 0.165 0.000 2.467 259 F HA 0.406 4.933 4.527 0.000 0.000 0.336 259 F C 0.505 176.370 175.800 0.108 0.000 1.123 259 F CA -0.638 57.428 58.000 0.112 0.000 0.964 259 F CB 2.026 41.056 39.000 0.050 0.000 1.136 259 F HN 0.186 nan 8.300 nan 0.000 0.447 260 T N -0.959 113.752 114.554 0.261 0.000 2.906 260 T HA 0.839 5.189 4.350 0.000 0.000 0.295 260 T C -0.428 174.346 174.700 0.124 0.000 1.061 260 T CA -0.738 61.435 62.100 0.121 0.000 1.000 260 T CB 1.839 70.754 68.868 0.078 0.000 1.103 260 T HN 0.666 nan 8.240 nan 0.000 0.486 261 S N 0.647 116.385 115.700 0.065 0.000 2.806 261 S HA 0.531 5.002 4.470 0.000 0.000 0.306 261 S C 0.439 175.059 174.600 0.033 0.000 1.167 261 S CA -0.894 57.350 58.200 0.073 0.000 0.847 261 S CB 1.460 64.730 63.200 0.116 0.000 1.216 261 S HN 0.612 nan 8.310 nan 0.000 0.532 262 E N 0.651 120.873 120.200 0.036 0.000 2.347 262 E HA -0.007 4.343 4.350 0.000 0.000 0.196 262 E C 0.516 177.126 176.600 0.016 0.000 1.008 262 E CA 0.968 57.381 56.400 0.022 0.000 0.852 262 E CB -0.502 29.213 29.700 0.025 0.000 0.783 262 E HN 0.678 nan 8.360 nan 0.000 0.505 263 N N -0.610 118.105 118.700 0.024 0.000 2.197 263 N HA 0.179 4.919 4.740 0.000 0.000 0.201 263 N C 0.300 175.797 175.510 -0.022 0.000 1.148 263 N CA 0.449 53.513 53.050 0.022 0.000 0.883 263 N CB 1.614 40.138 38.487 0.061 0.000 1.012 263 N HN 0.046 nan 8.380 nan 0.000 0.507 264 G N -0.194 108.547 108.800 -0.098 0.000 2.608 264 G HA2 0.482 4.442 3.960 0.000 0.000 0.291 264 G HA3 0.482 4.442 3.960 0.000 0.000 0.291 264 G C -1.917 172.655 174.900 -0.547 0.000 1.425 264 G CA -0.636 44.261 45.100 -0.339 0.000 0.787 264 G HN -0.034 nan 8.290 nan 0.000 0.484 265 K N 0.147 120.101 120.400 -0.744 0.000 2.541 265 K HA 0.608 4.928 4.320 0.000 0.000 0.250 265 K C -1.815 174.391 176.600 -0.655 0.000 0.950 265 K CA -0.746 55.221 56.287 -0.533 0.000 0.805 265 K CB 1.464 33.826 32.500 -0.230 0.000 1.166 265 K HN 0.467 nan 8.250 nan 0.000 0.430 266 Y N 1.472 121.818 120.300 0.076 0.000 2.350 266 Y HA 0.340 4.890 4.550 0.000 0.000 0.338 266 Y C 0.314 176.388 175.900 0.290 0.000 0.961 266 Y CA -0.776 57.358 58.100 0.056 0.000 1.100 266 Y CB 2.149 40.548 38.460 -0.100 0.000 1.179 266 Y HN 0.564 nan 8.280 nan 0.000 0.454 267 T N 0.528 115.361 114.554 0.466 0.000 2.924 267 T HA 0.752 5.102 4.350 0.000 0.000 0.291 267 T C -1.526 173.427 174.700 0.422 0.000 1.045 267 T CA -0.861 61.471 62.100 0.387 0.000 1.015 267 T CB 1.934 70.935 68.868 0.222 0.000 1.103 267 T HN 0.425 nan 8.240 nan 0.000 0.496 268 L N 1.918 123.400 121.223 0.432 0.000 2.415 268 L HA 0.581 4.921 4.340 0.000 0.000 0.268 268 L C -0.769 176.374 176.870 0.456 0.000 0.984 268 L CA -0.439 54.643 54.840 0.403 0.000 0.853 268 L CB 1.391 43.772 42.059 0.537 0.000 1.215 268 L HN 0.738 nan 8.230 nan 0.000 0.419 269 E N 5.176 125.582 120.200 0.343 0.000 2.374 269 E HA 0.277 4.627 4.350 0.000 0.000 0.260 269 E C -1.794 174.859 176.600 0.088 0.000 1.101 269 E CA -1.614 54.930 56.400 0.241 0.000 0.907 269 E CB 0.304 30.120 29.700 0.193 0.000 1.014 269 E HN 0.367 nan 8.360 nan 0.000 0.427 270 P HA -0.284 nan 4.420 nan 0.000 0.217 270 P C 0.938 177.858 177.300 -0.633 0.000 1.151 270 P CA 1.749 64.348 63.100 -0.834 0.000 0.849 270 P CB 0.120 31.593 31.700 -0.378 0.000 0.787 271 E N -1.226 118.814 120.200 -0.266 0.000 2.130 271 E HA -0.258 4.092 4.350 0.000 0.000 0.196 271 E C 1.339 177.781 176.600 -0.263 0.000 0.998 271 E CA 1.376 57.636 56.400 -0.235 0.000 0.806 271 E CB -1.252 28.305 29.700 -0.239 0.000 0.738 271 E HN 0.312 nan 8.360 nan 0.000 0.459 272 Y N 0.167 120.404 120.300 -0.105 0.000 2.457 272 Y HA -0.092 4.458 4.550 0.000 0.000 0.292 272 Y C 1.451 177.400 175.900 0.081 0.000 1.125 272 Y CA 1.164 59.264 58.100 0.001 0.000 1.254 272 Y CB -0.042 38.452 38.460 0.056 0.000 1.012 272 Y HN 0.335 nan 8.280 nan 0.000 0.555 273 Y N -2.078 118.359 120.300 0.228 0.000 2.636 273 Y HA 0.503 5.054 4.550 0.000 0.000 0.260 273 Y C -0.639 175.315 175.900 0.089 0.000 1.177 273 Y CA -1.330 56.876 58.100 0.176 0.000 1.209 273 Y CB -0.818 37.798 38.460 0.260 0.000 1.166 273 Y HN -0.188 nan 8.280 nan 0.000 0.531 274 L N 2.523 123.751 121.223 0.008 0.000 2.295 274 L HA 0.428 4.768 4.340 0.000 0.000 0.285 274 L C -0.450 176.307 176.870 -0.188 0.000 1.035 274 L CA -0.560 54.218 54.840 -0.104 0.000 0.806 274 L CB 1.758 43.634 42.059 -0.305 0.000 1.214 274 L HN 0.187 nan 8.230 nan 0.000 0.426 275 Q N 3.277 122.992 119.800 -0.141 0.000 2.400 275 Q HA 0.298 4.638 4.340 0.000 0.000 0.255 275 Q C -0.951 174.954 176.000 -0.159 0.000 1.008 275 Q CA -0.654 55.087 55.803 -0.104 0.000 0.841 275 Q CB 1.188 29.917 28.738 -0.016 0.000 1.220 275 Q HN 0.448 nan 8.270 nan 0.000 0.474 276 H N 3.829 122.906 119.070 0.011 0.000 2.955 276 H HA 0.076 4.632 4.556 0.000 0.000 0.290 276 H C 0.661 175.986 175.328 -0.005 0.000 1.047 276 H CA 0.459 56.510 56.048 0.004 0.000 1.484 276 H CB 0.521 30.283 29.762 0.000 0.000 1.501 276 H HN 0.656 nan 8.280 nan 0.000 0.521 277 I N -0.462 120.156 120.570 0.080 0.000 3.426 277 I HA 0.199 4.369 4.170 0.000 0.000 0.329 277 I C 0.514 176.654 176.117 0.039 0.000 1.553 277 I CA -0.376 60.942 61.300 0.029 0.000 1.019 277 I CB 0.207 38.183 38.000 -0.040 0.000 1.376 277 I HN 0.273 nan 8.210 nan 0.000 0.525 278 E N 2.145 122.386 120.200 0.069 0.000 2.501 278 E HA -0.220 4.130 4.350 0.000 0.000 0.203 278 E C 0.868 177.487 176.600 0.031 0.000 1.072 278 E CA 1.558 57.989 56.400 0.052 0.000 0.885 278 E CB -0.062 29.671 29.700 0.055 0.000 0.813 278 E HN 0.834 nan 8.360 nan 0.000 0.556 279 D N -1.105 119.311 120.400 0.026 0.000 2.333 279 D HA -0.073 4.567 4.640 0.000 0.000 0.208 279 D C 1.608 177.918 176.300 0.016 0.000 0.984 279 D CA 0.113 54.124 54.000 0.018 0.000 0.873 279 D CB 0.088 40.897 40.800 0.015 0.000 0.935 279 D HN -0.020 nan 8.370 nan 0.000 0.521 280 V N -0.135 119.788 119.914 0.015 0.000 2.599 280 V HA 0.333 4.453 4.120 0.000 0.000 0.245 280 V C 1.285 177.394 176.094 0.024 0.000 1.046 280 V CA 1.127 63.437 62.300 0.015 0.000 1.065 280 V CB 0.080 31.904 31.823 0.002 0.000 0.703 280 V HN 0.468 nan 8.190 nan 0.000 0.464 281 G N -0.425 108.391 108.800 0.027 0.000 2.766 281 G HA2 0.532 4.492 3.960 0.000 0.000 0.297 281 G HA3 0.532 4.492 3.960 0.000 0.000 0.297 281 G C -3.414 171.506 174.900 0.033 0.000 1.431 281 G CA -1.156 43.963 45.100 0.031 0.000 1.042 281 G HN -0.058 nan 8.290 nan 0.000 0.542 282 P HA 0.211 nan 4.420 nan 0.000 0.262 282 P C 1.140 178.463 177.300 0.039 0.000 1.182 282 P CA 1.813 64.931 63.100 0.030 0.000 0.761 282 P CB 0.891 32.606 31.700 0.024 0.000 0.795 283 G N 2.358 111.185 108.800 0.045 0.000 2.203 283 G HA2 -0.267 3.693 3.960 0.000 0.000 0.263 283 G HA3 -0.267 3.693 3.960 0.000 0.000 0.263 283 G C -0.119 174.823 174.900 0.070 0.000 1.012 283 G CA -0.198 44.937 45.100 0.059 0.000 0.749 283 G HN 0.439 nan 8.290 nan 0.000 0.512 284 L N -0.623 120.641 121.223 0.067 0.000 2.307 284 L HA 0.641 4.981 4.340 0.000 0.000 0.282 284 L C 0.461 177.363 176.870 0.055 0.000 1.051 284 L CA -0.963 53.913 54.840 0.059 0.000 0.804 284 L CB 1.711 43.798 42.059 0.047 0.000 1.197 284 L HN 0.196 nan 8.230 nan 0.000 0.431 285 c N 2.974 121.593 118.600 0.031 0.000 2.802 285 c HA 0.595 5.165 4.570 0.000 0.000 0.307 285 c C 0.070 174.166 174.090 0.009 0.000 1.222 285 c CA -0.807 55.507 56.329 -0.026 0.000 1.580 285 c CB 2.160 44.600 42.510 -0.116 0.000 2.119 285 c HN 0.738 nan 8.230 nan 0.000 0.479 286 M N 2.481 122.074 119.600 -0.011 0.000 2.363 286 M HA 0.448 4.928 4.480 0.000 0.000 0.343 286 M C -0.757 175.612 176.300 0.115 0.000 1.165 286 M CA -0.270 55.060 55.300 0.050 0.000 1.046 286 M CB 0.982 33.558 32.600 -0.039 0.000 1.648 286 M HN 0.438 nan 8.290 nan 0.000 0.452 287 L N 2.782 124.127 121.223 0.203 0.000 2.313 287 L HA 0.145 4.485 4.340 0.000 0.000 0.282 287 L C 0.593 177.590 176.870 0.212 0.000 1.092 287 L CA -0.304 54.673 54.840 0.229 0.000 0.831 287 L CB 0.174 42.338 42.059 0.176 0.000 1.159 287 L HN 0.658 nan 8.230 nan 0.000 0.442 288 N N 5.212 124.052 118.700 0.233 0.000 3.250 288 N HA 0.295 5.036 4.740 0.000 0.000 0.307 288 N C -0.862 174.734 175.510 0.144 0.000 1.355 288 N CA 0.042 53.205 53.050 0.189 0.000 1.192 288 N CB -0.233 38.365 38.487 0.185 0.000 1.478 288 N HN 0.432 nan 8.380 nan 0.000 0.543 289 I N 1.203 121.832 120.570 0.100 0.000 2.499 289 I HA 0.392 4.562 4.170 0.000 0.000 0.288 289 I C -0.397 175.751 176.117 0.051 0.000 1.048 289 I CA -0.726 60.595 61.300 0.035 0.000 1.062 289 I CB 1.891 39.877 38.000 -0.024 0.000 1.238 289 I HN -0.078 nan 8.210 nan 0.000 0.426 290 I N 4.061 124.654 120.570 0.038 0.000 2.569 290 I HA 0.444 4.614 4.170 0.000 0.000 0.296 290 I C 0.564 176.685 176.117 0.006 0.000 1.028 290 I CA -0.676 60.662 61.300 0.062 0.000 1.082 290 I CB 2.204 40.260 38.000 0.094 0.000 1.264 290 I HN 0.630 nan 8.210 nan 0.000 0.429 291 G N 5.788 114.613 108.800 0.042 0.000 2.349 291 G HA2 0.516 4.476 3.960 0.000 0.000 0.281 291 G HA3 0.516 4.476 3.960 0.000 0.000 0.281 291 G C -1.177 173.717 174.900 -0.010 0.000 1.182 291 G CA -0.045 45.063 45.100 0.013 0.000 0.899 291 G HN 0.361 nan 8.290 nan 0.000 0.455 292 L N 2.275 123.463 121.223 -0.058 0.000 2.562 292 L HA 0.461 4.801 4.340 0.000 0.000 0.266 292 L C -1.603 175.244 176.870 -0.039 0.000 0.949 292 L CA -0.771 54.023 54.840 -0.076 0.000 0.879 292 L CB 2.333 44.293 42.059 -0.165 0.000 1.278 292 L HN 0.401 nan 8.230 nan 0.000 0.404 293 D N 4.375 124.735 120.400 -0.066 0.000 2.192 293 D HA 0.470 5.110 4.640 0.000 0.000 0.246 293 D C -0.756 175.496 176.300 -0.081 0.000 1.042 293 D CA 0.196 54.186 54.000 -0.017 0.000 0.847 293 D CB 1.616 42.397 40.800 -0.032 0.000 1.186 293 D HN 0.196 nan 8.370 nan 0.000 0.461 294 F N 0.722 120.591 119.950 -0.134 0.000 2.572 294 F HA 0.310 4.838 4.527 0.000 0.000 0.342 294 F C -1.097 174.647 175.800 -0.094 0.000 1.064 294 F CA -2.139 55.788 58.000 -0.121 0.000 1.008 294 F CB 0.324 39.230 39.000 -0.157 0.000 1.303 294 F HN 0.140 nan 8.300 nan 0.000 0.492 295 P HA -0.120 nan 4.420 nan 0.000 0.218 295 P C -0.513 176.810 177.300 0.038 0.000 1.146 295 P CA 1.327 64.454 63.100 0.045 0.000 0.813 295 P CB -0.038 31.684 31.700 0.038 0.000 0.778 296 V N -7.687 112.256 119.914 0.049 0.000 3.102 296 V HA 0.614 4.734 4.120 0.000 0.000 0.312 296 V C -2.968 173.107 176.094 -0.030 0.000 1.135 296 V CA -3.351 58.950 62.300 0.003 0.000 1.022 296 V CB 1.357 33.172 31.823 -0.014 0.000 1.056 296 V HN -0.351 nan 8.190 nan 0.000 0.436 297 P HA 0.266 nan 4.420 nan 0.000 0.258 297 P C -0.507 176.664 177.300 -0.216 0.000 1.187 297 P CA 0.970 63.992 63.100 -0.130 0.000 0.767 297 P CB 0.086 31.745 31.700 -0.068 0.000 0.770 298 T N 3.616 117.944 114.554 -0.377 0.000 2.933 298 T HA 0.560 4.910 4.350 0.000 0.000 0.305 298 T C -0.906 173.395 174.700 -0.665 0.000 1.092 298 T CA -0.264 61.523 62.100 -0.523 0.000 1.008 298 T CB 0.747 69.056 68.868 -0.932 0.000 1.102 298 T HN -0.029 nan 8.240 nan 0.000 0.469 299 F N 1.573 121.263 119.950 -0.433 0.000 2.495 299 F HA 0.628 5.156 4.527 0.000 0.000 0.327 299 F C 0.070 175.589 175.800 -0.467 0.000 1.103 299 F CA -1.075 56.689 58.000 -0.394 0.000 0.949 299 F CB 1.366 40.155 39.000 -0.352 0.000 1.142 299 F HN 0.321 nan 8.300 nan 0.000 0.457 300 I N 4.647 125.081 120.570 -0.226 0.000 2.328 300 I HA 0.238 4.408 4.170 0.000 0.000 0.287 300 I C -0.665 175.288 176.117 -0.274 0.000 1.012 300 I CA -0.462 60.684 61.300 -0.256 0.000 1.195 300 I CB 1.078 38.957 38.000 -0.202 0.000 1.350 300 I HN 0.387 nan 8.210 nan 0.000 0.464 301 L N 7.211 128.200 121.223 -0.390 0.000 2.375 301 L HA 0.320 4.660 4.340 0.000 0.000 0.276 301 L C 1.072 177.808 176.870 -0.224 0.000 1.162 301 L CA -0.260 54.287 54.840 -0.489 0.000 0.991 301 L CB -0.134 41.285 42.059 -1.066 0.000 1.315 301 L HN 0.693 nan 8.230 nan 0.000 0.431 302 G N 0.481 109.210 108.800 -0.118 0.000 2.504 302 G HA2 -0.051 3.909 3.960 0.000 0.000 0.257 302 G HA3 -0.051 3.909 3.960 0.000 0.000 0.257 302 G C 0.734 175.636 174.900 0.004 0.000 1.451 302 G CA -0.179 44.889 45.100 -0.053 0.000 1.059 302 G HN 0.546 nan 8.290 nan 0.000 0.550 303 D N 0.165 120.555 120.400 -0.016 0.000 2.154 303 D HA -0.144 4.497 4.640 0.000 0.000 0.190 303 D C 0.031 176.360 176.300 0.048 0.000 1.003 303 D CA 1.906 55.897 54.000 -0.016 0.000 0.849 303 D CB -0.940 39.841 40.800 -0.031 0.000 0.942 303 D HN 0.050 nan 8.370 nan 0.000 0.446 304 P HA -0.124 nan 4.420 nan 0.000 0.216 304 P C 1.477 178.864 177.300 0.146 0.000 1.153 304 P CA 0.981 64.184 63.100 0.172 0.000 0.858 304 P CB -0.323 31.507 31.700 0.217 0.000 0.789 305 F N -0.482 119.456 119.950 -0.020 0.000 2.206 305 F HA -0.051 4.476 4.527 0.000 0.000 0.298 305 F C 1.955 177.746 175.800 -0.015 0.000 1.090 305 F CA 1.394 59.375 58.000 -0.032 0.000 1.323 305 F CB -0.509 38.434 39.000 -0.095 0.000 1.028 305 F HN -0.240 nan 8.300 nan 0.000 0.492 306 M N -0.383 119.293 119.600 0.128 0.000 2.619 306 M HA -0.028 4.452 4.480 0.000 0.000 0.251 306 M C 1.641 177.904 176.300 -0.062 0.000 1.106 306 M CA 0.517 55.840 55.300 0.040 0.000 1.086 306 M CB -0.137 32.492 32.600 0.047 0.000 1.465 306 M HN -0.033 nan 8.290 nan 0.000 0.506 307 R N 0.434 120.895 120.500 -0.065 0.000 2.161 307 R HA 0.009 4.349 4.340 0.000 0.000 0.213 307 R C 1.952 178.205 176.300 -0.080 0.000 1.055 307 R CA 0.951 57.032 56.100 -0.031 0.000 0.996 307 R CB -0.261 30.117 30.300 0.129 0.000 0.901 307 R HN 0.413 nan 8.270 nan 0.000 0.456 308 K N -0.626 119.539 120.400 -0.392 0.000 2.202 308 K HA 0.013 4.333 4.320 0.000 0.000 0.201 308 K C -0.324 175.833 176.600 -0.739 0.000 1.051 308 K CA 0.642 56.477 56.287 -0.753 0.000 0.977 308 K CB 0.393 31.961 32.500 -1.554 0.000 0.792 308 K HN -0.074 nan 8.250 nan 0.000 0.469 309 Y N -0.005 120.058 120.300 -0.395 0.000 2.352 309 Y HA 0.251 4.801 4.550 0.000 0.000 0.339 309 Y C -0.383 175.487 175.900 -0.050 0.000 0.992 309 Y CA -1.536 56.407 58.100 -0.263 0.000 1.100 309 Y CB 0.993 39.116 38.460 -0.561 0.000 1.192 309 Y HN -0.080 nan 8.280 nan 0.000 0.458 310 F N 3.731 123.734 119.950 0.088 0.000 2.471 310 F HA 0.466 4.994 4.527 0.000 0.000 0.353 310 F C 0.234 176.019 175.800 -0.025 0.000 1.113 310 F CA -0.414 57.645 58.000 0.097 0.000 1.262 310 F CB 0.573 39.680 39.000 0.178 0.000 1.146 310 F HN 0.515 nan 8.300 nan 0.000 0.578 311 T N 3.435 117.597 114.554 -0.653 0.000 2.893 311 T HA 0.728 5.078 4.350 0.000 0.000 0.293 311 T C -1.210 172.899 174.700 -0.986 0.000 1.027 311 T CA -0.889 60.783 62.100 -0.713 0.000 0.988 311 T CB 1.333 69.971 68.868 -0.384 0.000 1.043 311 T HN 0.469 nan 8.240 nan 0.000 0.461 312 V N 2.821 122.118 119.914 -1.029 0.000 2.487 312 V HA 0.551 4.671 4.120 0.000 0.000 0.298 312 V C -1.201 174.264 176.094 -1.048 0.000 1.028 312 V CA -0.873 60.932 62.300 -0.825 0.000 0.860 312 V CB 1.138 32.628 31.823 -0.556 0.000 0.991 312 V HN 0.888 nan 8.190 nan 0.000 0.427 313 F N 2.670 122.018 119.950 -1.002 0.000 2.325 313 F HA 0.430 4.957 4.527 0.000 0.000 0.369 313 F C 0.291 175.540 175.800 -0.918 0.000 1.095 313 F CA -0.785 56.356 58.000 -1.431 0.000 1.082 313 F CB 1.066 38.305 39.000 -2.935 0.000 1.289 313 F HN 0.392 nan 8.300 nan 0.000 0.462 314 D N 2.806 123.119 120.400 -0.145 0.000 2.412 314 D HA 0.112 4.752 4.640 0.000 0.000 0.224 314 D C 0.462 176.919 176.300 0.262 0.000 1.093 314 D CA -0.134 53.905 54.000 0.066 0.000 0.850 314 D CB 0.615 41.473 40.800 0.097 0.000 1.046 314 D HN 0.412 nan 8.370 nan 0.000 0.507 315 Y N 1.904 122.313 120.300 0.182 0.000 2.184 315 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 315 Y C 2.051 177.904 175.900 -0.078 0.000 1.129 315 Y CA 0.859 58.935 58.100 -0.041 0.000 1.144 315 Y CB 0.108 38.422 38.460 -0.243 0.000 0.995 315 Y HN 0.409 nan 8.280 nan 0.000 0.513 316 D N -0.179 120.319 120.400 0.164 0.000 2.123 316 D HA -0.175 4.465 4.640 0.000 0.000 0.196 316 D C 1.004 177.396 176.300 0.153 0.000 0.992 316 D CA 1.373 55.445 54.000 0.120 0.000 0.833 316 D CB -0.318 40.535 40.800 0.088 0.000 0.954 316 D HN 0.405 nan 8.370 nan 0.000 0.455 317 N N -0.034 118.747 118.700 0.136 0.000 2.230 317 N HA -0.030 4.711 4.740 0.000 0.000 0.202 317 N C -0.576 175.096 175.510 0.269 0.000 1.119 317 N CA -0.007 53.138 53.050 0.158 0.000 0.851 317 N CB 0.208 38.695 38.487 0.000 0.000 0.990 317 N HN 0.241 nan 8.380 nan 0.000 0.497 318 H N 0.013 119.233 119.070 0.250 0.000 2.496 318 H HA -0.167 4.389 4.556 0.000 0.000 0.323 318 H C -0.134 175.291 175.328 0.163 0.000 1.054 318 H CA 0.845 57.026 56.048 0.222 0.000 1.095 318 H CB -1.641 28.144 29.762 0.038 0.000 1.595 318 H HN 0.329 nan 8.280 nan 0.000 0.388 319 S N -2.097 113.788 115.700 0.309 0.000 2.656 319 S HA 0.773 5.243 4.470 0.000 0.000 0.273 319 S C -0.759 173.959 174.600 0.197 0.000 1.168 319 S CA -0.767 57.576 58.200 0.238 0.000 0.817 319 S CB 2.395 65.730 63.200 0.226 0.000 1.146 319 S HN 0.176 nan 8.310 nan 0.000 0.475 320 V N 0.985 120.914 119.914 0.024 0.000 2.487 320 V HA 0.763 4.883 4.120 0.000 0.000 0.298 320 V C 0.687 176.539 176.094 -0.404 0.000 1.028 320 V CA -0.083 62.019 62.300 -0.330 0.000 0.860 320 V CB 1.440 33.008 31.823 -0.425 0.000 0.991 320 V HN 1.219 nan 8.190 nan 0.000 0.427 321 G N 4.790 113.190 108.800 -0.667 0.000 2.367 321 G HA2 0.759 4.719 3.960 0.000 0.000 0.314 321 G HA3 0.759 4.719 3.960 0.000 0.000 0.314 321 G C -0.892 173.567 174.900 -0.735 0.000 1.130 321 G CA -0.400 44.079 45.100 -1.035 0.000 0.864 321 G HN 0.595 nan 8.290 nan 0.000 0.486 322 I N 0.787 121.019 120.570 -0.563 0.000 2.582 322 I HA 0.696 4.866 4.170 0.000 0.000 0.292 322 I C -0.034 176.010 176.117 -0.123 0.000 1.066 322 I CA -0.830 60.245 61.300 -0.374 0.000 1.053 322 I CB 2.385 40.050 38.000 -0.558 0.000 1.241 322 I HN 0.689 nan 8.210 nan 0.000 0.421 323 A N 4.519 127.382 122.820 0.072 0.000 2.605 323 A HA 0.632 4.953 4.320 0.000 0.000 0.294 323 A C -1.466 176.360 177.584 0.403 0.000 1.062 323 A CA -0.620 51.574 52.037 0.262 0.000 0.682 323 A CB 1.443 20.605 19.000 0.269 0.000 1.278 323 A HN 0.605 nan 8.150 nan 0.000 0.410 324 L N 1.749 123.191 121.223 0.366 0.000 2.559 324 L HA 0.458 4.798 4.340 0.000 0.000 0.274 324 L C 0.832 177.833 176.870 0.218 0.000 1.205 324 L CA 0.989 55.941 54.840 0.187 0.000 0.907 324 L CB 0.329 42.456 42.059 0.114 0.000 1.153 324 L HN 1.128 nan 8.230 nan 0.000 0.490 325 A N 5.651 128.562 122.820 0.151 0.000 2.388 325 A HA 0.278 4.598 4.320 0.000 0.000 0.257 325 A C 0.152 177.880 177.584 0.240 0.000 1.095 325 A CA -0.473 51.737 52.037 0.288 0.000 0.791 325 A CB 0.031 19.181 19.000 0.251 0.000 1.029 325 A HN 0.753 nan 8.150 nan 0.000 0.489 326 K N 1.893 122.465 120.400 0.287 0.000 2.349 326 K HA 0.091 4.411 4.320 0.000 0.000 0.288 326 K C 0.582 177.351 176.600 0.282 0.000 1.058 326 K CA -0.105 56.295 56.287 0.189 0.000 0.953 326 K CB 0.970 33.515 32.500 0.075 0.000 0.997 326 K HN 0.674 nan 8.250 nan 0.000 0.477 327 K N 1.371 121.889 120.400 0.196 0.000 2.097 327 K HA -0.051 4.269 4.320 0.000 0.000 0.205 327 K C 0.179 176.930 176.600 0.253 0.000 1.050 327 K CA 0.947 57.362 56.287 0.213 0.000 0.938 327 K CB 0.126 32.711 32.500 0.143 0.000 0.718 327 K HN 0.484 nan 8.250 nan 0.000 0.442 328 N N 1.147 119.951 118.700 0.173 0.000 2.442 328 N HA 0.223 4.963 4.740 0.000 0.000 0.274 328 N C -0.425 175.134 175.510 0.082 0.000 1.002 328 N CA -0.272 52.861 53.050 0.139 0.000 0.910 328 N CB 1.735 40.269 38.487 0.078 0.000 1.244 328 N HN -0.046 nan 8.380 nan 0.000 0.492 329 L N 0.000 121.271 121.223 0.079 0.000 2.949 329 L HA 0.000 4.340 4.340 0.000 0.000 0.249 329 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 329 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502