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 1hdu_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAQHP ELVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.067 52.037 0.051 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 R N -0.348 120.192 120.500 0.067 0.000 2.494 2 R HA 0.413 4.751 4.340 -0.003 0.000 0.400 2 R C -0.602 175.720 176.300 0.037 0.000 0.856 2 R CA 1.070 57.195 56.100 0.042 0.000 1.112 2 R CB 0.767 31.081 30.300 0.025 0.000 1.697 2 R HN 0.502 nan 8.270 nan 0.000 0.544 3 S N -1.367 114.373 115.700 0.068 0.000 2.556 3 S HA 0.050 4.518 4.470 -0.003 0.000 0.280 3 S C 0.631 175.307 174.600 0.127 0.000 1.141 3 S CA -0.066 58.170 58.200 0.060 0.000 0.883 3 S CB 1.300 64.531 63.200 0.052 0.000 1.103 3 S HN 0.261 nan 8.310 nan 0.000 0.453 4 T N 1.478 116.100 114.554 0.113 0.000 3.025 4 T HA -0.015 4.334 4.350 -0.003 0.000 0.270 4 T C 1.016 175.915 174.700 0.331 0.000 1.126 4 T CA 1.102 63.343 62.100 0.234 0.000 1.105 4 T CB -0.438 68.531 68.868 0.168 0.000 0.884 4 T HN 0.530 nan 8.240 nan 0.000 0.522 5 N N 0.649 119.480 118.700 0.218 0.000 2.412 5 N HA 0.066 4.804 4.740 -0.003 0.000 0.184 5 N C 1.058 176.684 175.510 0.194 0.000 1.101 5 N CA 0.687 53.863 53.050 0.211 0.000 0.881 5 N CB 0.255 38.818 38.487 0.126 0.000 0.969 5 N HN 0.458 nan 8.380 nan 0.000 0.459 6 T N -0.324 114.334 114.554 0.172 0.000 3.023 6 T HA 0.163 4.511 4.350 -0.003 0.000 0.253 6 T C 0.175 174.933 174.700 0.097 0.000 1.038 6 T CA -0.461 61.709 62.100 0.116 0.000 0.962 6 T CB 0.227 69.141 68.868 0.076 0.000 1.018 6 T HN 0.049 nan 8.240 nan 0.000 0.521 7 F N 3.651 123.566 119.950 -0.059 0.000 2.529 7 F HA 0.328 4.853 4.527 -0.002 0.000 0.365 7 F C 0.490 176.079 175.800 -0.350 0.000 1.102 7 F CA -0.972 56.871 58.000 -0.260 0.000 1.271 7 F CB 0.442 39.192 39.000 -0.416 0.000 1.120 7 F HN -0.107 nan 8.300 nan 0.000 0.579 8 N N 5.460 123.786 118.700 -0.624 0.000 2.482 8 N HA 0.025 4.763 4.740 -0.003 0.000 0.242 8 N C -0.046 175.349 175.510 -0.192 0.000 1.100 8 N CA 0.040 52.921 53.050 -0.283 0.000 0.946 8 N CB -0.071 38.286 38.487 -0.215 0.000 1.227 8 N HN 0.579 nan 8.380 nan 0.000 0.508 9 Y N 1.475 121.909 120.300 0.223 0.000 2.561 9 Y HA 0.131 4.679 4.550 -0.003 0.000 0.291 9 Y C 1.787 177.747 175.900 0.100 0.000 1.141 9 Y CA 0.494 58.767 58.100 0.287 0.000 1.303 9 Y CB 0.202 38.875 38.460 0.356 0.000 1.015 9 Y HN 0.647 nan 8.280 nan 0.000 0.547 10 A N -0.661 122.228 122.820 0.115 0.000 2.532 10 A HA 0.339 4.657 4.320 -0.003 0.000 0.273 10 A C 0.609 178.085 177.584 -0.179 0.000 1.342 10 A CA 0.384 52.401 52.037 -0.034 0.000 0.929 10 A CB -0.271 18.723 19.000 -0.009 0.000 1.051 10 A HN 0.156 nan 8.150 nan 0.000 0.521 11 T N -1.713 112.686 114.554 -0.259 0.000 2.868 11 T HA 0.538 4.886 4.350 -0.003 0.000 0.306 11 T C -1.637 172.750 174.700 -0.521 0.000 1.224 11 T CA -0.402 61.459 62.100 -0.399 0.000 1.012 11 T CB 0.641 69.294 68.868 -0.358 0.000 1.221 11 T HN 0.124 nan 8.240 nan 0.000 0.499 12 Y N 2.872 123.043 120.300 -0.214 0.000 2.304 12 Y HA 0.456 5.005 4.550 -0.003 0.000 0.328 12 Y C 1.264 176.932 175.900 -0.386 0.000 1.123 12 Y CA -0.285 57.715 58.100 -0.166 0.000 1.218 12 Y CB 0.615 39.106 38.460 0.051 0.000 1.207 12 Y HN 0.504 nan 8.280 nan 0.000 0.495 13 H N -0.042 119.107 119.070 0.133 0.000 2.676 13 H HA 0.380 4.934 4.556 -0.003 0.000 0.352 13 H C -0.035 175.272 175.328 -0.036 0.000 1.193 13 H CA -0.568 55.504 56.048 0.040 0.000 1.243 13 H CB 1.836 31.644 29.762 0.077 0.000 1.751 13 H HN 0.652 nan 8.280 nan 0.000 0.567 14 T N -1.221 113.291 114.554 -0.069 0.000 2.824 14 T HA 0.082 4.430 4.350 -0.003 0.000 0.277 14 T C 1.457 176.126 174.700 -0.052 0.000 0.975 14 T CA -0.856 60.940 62.100 -0.507 0.000 0.966 14 T CB 0.832 69.431 68.868 -0.448 0.000 1.054 14 T HN 0.307 nan 8.240 nan 0.000 0.533 15 L N 0.365 121.533 121.223 -0.092 0.000 2.046 15 L HA -0.073 4.266 4.340 -0.003 0.000 0.208 15 L C 1.852 178.635 176.870 -0.145 0.000 1.077 15 L CA 2.102 56.944 54.840 0.004 0.000 0.747 15 L CB -1.513 40.495 42.059 -0.086 0.000 0.896 15 L HN 0.697 nan 8.230 nan 0.000 0.432 16 D N 0.132 120.468 120.400 -0.106 0.000 2.123 16 D HA -0.218 4.421 4.640 -0.003 0.000 0.196 16 D C 2.040 178.392 176.300 0.087 0.000 0.992 16 D CA 1.398 55.391 54.000 -0.012 0.000 0.833 16 D CB 0.027 40.822 40.800 -0.009 0.000 0.954 16 D HN 0.532 nan 8.370 nan 0.000 0.455 17 E N 0.194 120.444 120.200 0.082 0.000 2.110 17 E HA -0.108 4.240 4.350 -0.003 0.000 0.193 17 E C 2.366 179.099 176.600 0.222 0.000 0.988 17 E CA 0.478 56.958 56.400 0.135 0.000 0.804 17 E CB 0.013 29.774 29.700 0.102 0.000 0.745 17 E HN 0.344 nan 8.360 nan 0.000 0.458 18 I N 0.125 120.829 120.570 0.223 0.000 2.286 18 I HA -0.229 3.939 4.170 -0.003 0.000 0.245 18 I C 2.025 178.385 176.117 0.404 0.000 1.104 18 I CA 0.806 62.262 61.300 0.260 0.000 1.397 18 I CB -0.182 37.947 38.000 0.216 0.000 1.072 18 I HN 0.081 nan 8.210 nan 0.000 0.417 19 Y N 1.224 121.615 120.300 0.152 0.000 2.224 19 Y HA -0.231 4.317 4.550 -0.003 0.000 0.289 19 Y C 2.339 178.276 175.900 0.062 0.000 1.146 19 Y CA 0.834 59.014 58.100 0.134 0.000 1.182 19 Y CB -0.842 37.730 38.460 0.187 0.000 0.983 19 Y HN 0.216 nan 8.280 nan 0.000 0.524 20 D N -0.807 119.742 120.400 0.248 0.000 2.117 20 D HA -0.182 4.456 4.640 -0.003 0.000 0.198 20 D C 2.112 178.460 176.300 0.079 0.000 0.982 20 D CA 0.903 54.982 54.000 0.132 0.000 0.828 20 D CB -0.740 40.139 40.800 0.132 0.000 0.967 20 D HN 0.286 nan 8.370 nan 0.000 0.464 21 F N 1.172 121.103 119.950 -0.032 0.000 2.095 21 F HA -0.210 4.315 4.527 -0.003 0.000 0.298 21 F C 2.257 177.961 175.800 -0.161 0.000 1.104 21 F CA 1.423 59.314 58.000 -0.182 0.000 1.232 21 F CB -0.330 38.404 39.000 -0.443 0.000 0.987 21 F HN -0.140 nan 8.300 nan 0.000 0.475 22 M N 0.123 119.615 119.600 -0.179 0.000 2.106 22 M HA -0.252 4.227 4.480 -0.003 0.000 0.259 22 M C 1.746 177.829 176.300 -0.362 0.000 1.068 22 M CA 1.940 57.051 55.300 -0.315 0.000 1.100 22 M CB -0.661 31.819 32.600 -0.199 0.000 1.351 22 M HN 0.134 nan 8.290 nan 0.000 0.404 23 D N 0.420 120.660 120.400 -0.267 0.000 2.144 23 D HA -0.066 4.573 4.640 -0.003 0.000 0.200 23 D C 2.101 178.265 176.300 -0.227 0.000 0.978 23 D CA 1.158 55.021 54.000 -0.229 0.000 0.833 23 D CB -0.263 40.446 40.800 -0.153 0.000 0.961 23 D HN 0.354 nan 8.370 nan 0.000 0.470 24 L N 0.198 121.274 121.223 -0.245 0.000 2.046 24 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 24 L C 2.476 179.179 176.870 -0.278 0.000 1.077 24 L CA 0.477 55.184 54.840 -0.222 0.000 0.747 24 L CB -0.385 41.565 42.059 -0.181 0.000 0.896 24 L HN 0.054 nan 8.230 nan 0.000 0.432 25 L N -0.432 120.521 121.223 -0.449 0.000 2.012 25 L HA -0.182 4.156 4.340 -0.003 0.000 0.210 25 L C 2.412 179.171 176.870 -0.185 0.000 1.073 25 L CA 1.583 56.216 54.840 -0.345 0.000 0.748 25 L CB -0.329 41.387 42.059 -0.571 0.000 0.891 25 L HN -0.079 nan 8.230 nan 0.000 0.431 26 V N -0.179 119.588 119.914 -0.245 0.000 2.343 26 V HA -0.300 3.818 4.120 -0.003 0.000 0.247 26 V C 2.715 178.715 176.094 -0.157 0.000 1.051 26 V CA 1.656 63.836 62.300 -0.199 0.000 1.036 26 V CB -1.251 30.438 31.823 -0.223 0.000 0.654 26 V HN 0.604 nan 8.190 nan 0.000 0.451 27 A N -0.926 121.796 122.820 -0.164 0.000 1.969 27 A HA -0.226 4.093 4.320 -0.003 0.000 0.218 27 A C 2.146 179.628 177.584 -0.171 0.000 1.169 27 A CA 1.578 53.529 52.037 -0.143 0.000 0.635 27 A CB -0.327 18.597 19.000 -0.127 0.000 0.810 27 A HN 0.651 nan 8.150 nan 0.000 0.445 28 Q N -1.251 118.410 119.800 -0.231 0.000 2.269 28 Q HA 0.009 4.348 4.340 -0.003 0.000 0.201 28 Q C -0.025 175.591 176.000 -0.640 0.000 0.946 28 Q CA 0.756 56.312 55.803 -0.411 0.000 0.877 28 Q CB 0.186 28.644 28.738 -0.466 0.000 0.963 28 Q HN 0.766 nan 8.270 nan 0.000 0.472 29 H N -1.148 117.867 119.070 -0.091 0.000 2.535 29 H HA 0.198 4.753 4.556 -0.003 0.000 0.232 29 H C -2.040 173.231 175.328 -0.095 0.000 1.405 29 H CA -1.704 54.302 56.048 -0.069 0.000 1.224 29 H CB 0.931 30.663 29.762 -0.049 0.000 1.763 29 H HN 0.101 nan 8.280 nan 0.000 0.529 30 P HA -0.176 nan 4.420 nan 0.000 0.216 30 P C 1.476 178.748 177.300 -0.046 0.000 1.150 30 P CA 1.292 64.357 63.100 -0.058 0.000 0.843 30 P CB 0.503 32.167 31.700 -0.061 0.000 0.787 31 E N -1.618 118.571 120.200 -0.018 0.000 2.482 31 E HA -0.034 4.314 4.350 -0.003 0.000 0.196 31 E C 1.559 178.134 176.600 -0.041 0.000 1.047 31 E CA 0.541 56.930 56.400 -0.019 0.000 0.869 31 E CB -0.271 29.434 29.700 0.010 0.000 0.836 31 E HN 0.275 nan 8.360 nan 0.000 0.520 32 L N -0.846 120.350 121.223 -0.045 0.000 2.730 32 L HA 0.253 4.592 4.340 -0.003 0.000 0.236 32 L C 0.158 176.916 176.870 -0.188 0.000 1.061 32 L CA 0.226 55.009 54.840 -0.095 0.000 0.898 32 L CB 1.185 43.224 42.059 -0.033 0.000 1.270 32 L HN -0.155 nan 8.230 nan 0.000 0.500 33 V N 0.374 120.146 119.914 -0.237 0.000 2.735 33 V HA 0.818 4.936 4.120 -0.003 0.000 0.310 33 V C -0.924 174.976 176.094 -0.324 0.000 1.061 33 V CA 0.172 62.193 62.300 -0.466 0.000 0.913 33 V CB 2.137 33.536 31.823 -0.707 0.000 1.005 33 V HN 0.418 nan 8.190 nan 0.000 0.428 34 S N 4.882 120.383 115.700 -0.331 0.000 2.595 34 S HA 0.648 5.116 4.470 -0.003 0.000 0.281 34 S C -1.040 173.435 174.600 -0.208 0.000 1.117 34 S CA -0.901 57.173 58.200 -0.210 0.000 0.873 34 S CB 1.951 65.079 63.200 -0.120 0.000 1.108 34 S HN 0.874 nan 8.310 nan 0.000 0.477 35 K N 1.725 122.022 120.400 -0.172 0.000 2.265 35 K HA 0.578 4.896 4.320 -0.003 0.000 0.267 35 K C -1.440 175.128 176.600 -0.053 0.000 0.994 35 K CA -0.693 55.489 56.287 -0.175 0.000 0.860 35 K CB 0.564 32.866 32.500 -0.331 0.000 1.099 35 K HN 0.715 nan 8.250 nan 0.000 0.448 36 L N 3.707 124.960 121.223 0.051 0.000 2.329 36 L HA 0.383 4.721 4.340 -0.003 0.000 0.279 36 L C -0.267 176.739 176.870 0.228 0.000 1.014 36 L CA -0.888 54.045 54.840 0.155 0.000 0.814 36 L CB 1.864 44.060 42.059 0.228 0.000 1.257 36 L HN 0.635 nan 8.230 nan 0.000 0.424 37 Q N 3.376 123.318 119.800 0.237 0.000 2.340 37 Q HA 0.341 4.680 4.340 -0.003 0.000 0.259 37 Q C 0.386 176.460 176.000 0.123 0.000 0.964 37 Q CA -0.390 55.527 55.803 0.189 0.000 0.900 37 Q CB 1.398 30.233 28.738 0.163 0.000 1.228 37 Q HN 0.794 nan 8.270 nan 0.000 0.449 38 I N 0.489 121.100 120.570 0.070 0.000 3.956 38 I HA 0.577 4.745 4.170 -0.003 0.000 0.333 38 I C 0.506 176.669 176.117 0.077 0.000 1.302 38 I CA 0.025 61.383 61.300 0.096 0.000 1.122 38 I CB 0.485 38.488 38.000 0.005 0.000 1.013 38 I HN 0.602 nan 8.210 nan 0.000 0.405 39 G N 1.108 109.926 108.800 0.029 0.000 2.333 39 G HA2 0.390 4.348 3.960 -0.003 0.000 0.288 39 G HA3 0.390 4.348 3.960 -0.003 0.000 0.288 39 G C -1.606 173.280 174.900 -0.024 0.000 1.286 39 G CA -1.079 44.029 45.100 0.015 0.000 0.865 39 G HN 0.151 nan 8.290 nan 0.000 0.506 40 R N -0.198 120.294 120.500 -0.012 0.000 2.744 40 R HA 0.676 5.014 4.340 -0.003 0.000 0.279 40 R C 0.408 176.714 176.300 0.010 0.000 0.977 40 R CA -0.292 55.796 56.100 -0.019 0.000 0.906 40 R CB 2.084 32.372 30.300 -0.021 0.000 1.197 40 R HN 0.915 nan 8.270 nan 0.000 0.463 41 S N 0.684 116.402 115.700 0.030 0.000 2.617 41 S HA -0.027 4.441 4.470 -0.003 0.000 0.259 41 S C 1.114 175.764 174.600 0.083 0.000 1.301 41 S CA -0.410 57.837 58.200 0.077 0.000 0.984 41 S CB 0.335 63.598 63.200 0.105 0.000 0.954 41 S HN 0.727 nan 8.310 nan 0.000 0.572 42 Y N 1.140 121.450 120.300 0.016 0.000 2.151 42 Y HA -0.127 4.422 4.550 -0.003 0.000 0.284 42 Y C 1.935 177.840 175.900 0.009 0.000 1.166 42 Y CA 2.217 60.323 58.100 0.009 0.000 1.163 42 Y CB -0.322 38.144 38.460 0.009 0.000 0.974 42 Y HN 0.799 nan 8.280 nan 0.000 0.511 43 E N -0.651 119.582 120.200 0.055 0.000 2.359 43 E HA 0.180 4.528 4.350 -0.003 0.000 0.187 43 E C 1.282 177.861 176.600 -0.035 0.000 1.081 43 E CA 0.416 56.803 56.400 -0.021 0.000 0.929 43 E CB -0.225 29.521 29.700 0.077 0.000 1.086 43 E HN 0.655 nan 8.360 nan 0.000 0.462 44 G N 2.280 111.051 108.800 -0.048 0.000 2.184 44 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.264 44 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.264 44 G C 0.265 175.166 174.900 0.002 0.000 0.975 44 G CA -0.082 44.999 45.100 -0.031 0.000 0.642 44 G HN 0.231 nan 8.290 nan 0.000 0.536 45 R N 1.421 121.938 120.500 0.028 0.000 2.490 45 R HA 0.373 4.712 4.340 -0.003 0.000 0.280 45 R C -2.091 174.214 176.300 0.009 0.000 1.077 45 R CA -1.256 54.876 56.100 0.052 0.000 1.065 45 R CB 0.643 30.996 30.300 0.089 0.000 1.003 45 R HN 0.200 nan 8.270 nan 0.000 0.470 46 P HA 0.050 nan 4.420 nan 0.000 0.271 46 P C -0.478 176.584 177.300 -0.396 0.000 1.218 46 P CA 0.273 63.186 63.100 -0.311 0.000 0.780 46 P CB 0.714 32.071 31.700 -0.572 0.000 0.901 47 I N 3.508 123.865 120.570 -0.355 0.000 2.330 47 I HA 0.246 4.415 4.170 -0.003 0.000 0.289 47 I C -0.149 175.808 176.117 -0.267 0.000 1.001 47 I CA -0.737 60.446 61.300 -0.195 0.000 1.193 47 I CB 0.419 38.400 38.000 -0.032 0.000 1.345 47 I HN 0.251 nan 8.210 nan 0.000 0.461 48 Y N 5.226 125.478 120.300 -0.081 0.000 2.420 48 Y HA 0.630 5.178 4.550 -0.003 0.000 0.334 48 Y C 0.062 175.918 175.900 -0.072 0.000 1.094 48 Y CA -1.052 56.969 58.100 -0.131 0.000 1.126 48 Y CB 1.763 40.042 38.460 -0.300 0.000 1.217 48 Y HN 0.132 nan 8.280 nan 0.000 0.462 49 V N 4.253 124.247 119.914 0.134 0.000 2.656 49 V HA 0.400 4.518 4.120 -0.003 0.000 0.307 49 V C -0.544 175.586 176.094 0.060 0.000 1.051 49 V CA -1.074 61.268 62.300 0.070 0.000 0.893 49 V CB 2.060 33.911 31.823 0.046 0.000 0.999 49 V HN 0.561 nan 8.190 nan 0.000 0.426 50 L N 4.314 125.565 121.223 0.046 0.000 2.275 50 L HA 0.554 4.893 4.340 -0.003 0.000 0.288 50 L C 0.081 176.901 176.870 -0.084 0.000 1.046 50 L CA -0.329 54.472 54.840 -0.065 0.000 0.805 50 L CB 1.277 43.327 42.059 -0.015 0.000 1.193 50 L HN 0.585 nan 8.230 nan 0.000 0.426 51 K N 3.825 124.053 120.400 -0.287 0.000 2.339 51 K HA 0.443 4.761 4.320 -0.003 0.000 0.264 51 K C -1.456 174.843 176.600 -0.501 0.000 0.986 51 K CA -0.496 55.534 56.287 -0.428 0.000 0.866 51 K CB 0.803 33.099 32.500 -0.341 0.000 1.103 51 K HN 0.228 nan 8.250 nan 0.000 0.441 52 F N 2.198 121.965 119.950 -0.305 0.000 2.404 52 F HA 0.373 4.899 4.527 -0.003 0.000 0.354 52 F C 0.447 176.069 175.800 -0.297 0.000 1.122 52 F CA -0.318 57.544 58.000 -0.229 0.000 1.080 52 F CB 1.950 40.853 39.000 -0.160 0.000 1.131 52 F HN 0.387 nan 8.300 nan 0.000 0.471 53 S N 1.397 117.008 115.700 -0.149 0.000 2.550 53 S HA 0.381 4.849 4.470 -0.003 0.000 0.270 53 S C -0.083 174.402 174.600 -0.191 0.000 1.145 53 S CA -0.408 57.692 58.200 -0.167 0.000 0.852 53 S CB 1.887 65.010 63.200 -0.129 0.000 1.119 53 S HN 0.630 nan 8.310 nan 0.000 0.465 54 T N 2.187 116.625 114.554 -0.193 0.000 3.129 54 T HA 0.587 4.935 4.350 -0.003 0.000 0.267 54 T C 0.609 175.260 174.700 -0.082 0.000 1.018 54 T CA 1.025 63.020 62.100 -0.174 0.000 0.903 54 T CB -0.991 67.748 68.868 -0.215 0.000 1.067 54 T HN 1.606 nan 8.240 nan 0.000 0.549 55 G N -0.403 108.357 108.800 -0.067 0.000 2.297 55 G HA2 0.427 4.385 3.960 -0.003 0.000 0.209 55 G HA3 0.427 4.385 3.960 -0.003 0.000 0.209 55 G C 0.210 175.096 174.900 -0.023 0.000 1.267 55 G CA -0.192 44.887 45.100 -0.035 0.000 1.127 55 G HN 1.395 nan 8.290 nan 0.000 0.498 56 G N -2.028 106.764 108.800 -0.014 0.000 2.757 56 G HA2 0.305 4.263 3.960 -0.003 0.000 0.638 56 G HA3 0.305 4.263 3.960 -0.003 0.000 0.638 56 G C 0.772 175.671 174.900 -0.003 0.000 1.344 56 G CA 0.696 45.791 45.100 -0.008 0.000 0.855 56 G HN 1.955 nan 8.290 nan 0.000 0.537 57 S N -0.135 115.561 115.700 -0.006 0.000 2.566 57 S HA 0.197 4.665 4.470 -0.003 0.000 0.166 57 S C 1.127 175.716 174.600 -0.018 0.000 0.811 57 S CA 0.680 58.873 58.200 -0.012 0.000 0.940 57 S CB 0.045 63.233 63.200 -0.021 0.000 0.768 57 S HN 0.674 nan 8.310 nan 0.000 0.534 58 N N 1.403 120.078 118.700 -0.041 0.000 2.908 58 N HA 0.287 5.025 4.740 -0.003 0.000 0.316 58 N C -0.879 174.608 175.510 -0.038 0.000 1.619 58 N CA -0.182 52.814 53.050 -0.090 0.000 1.045 58 N CB 0.668 39.061 38.487 -0.157 0.000 1.357 58 N HN 0.139 nan 8.380 nan 0.000 0.501 59 R N 1.786 122.299 120.500 0.022 0.000 2.756 59 R HA 0.091 4.429 4.340 -0.003 0.000 0.264 59 R C -2.061 174.295 176.300 0.094 0.000 1.026 59 R CA -0.898 55.227 56.100 0.043 0.000 1.121 59 R CB -0.031 30.291 30.300 0.036 0.000 0.999 59 R HN 0.190 nan 8.270 nan 0.000 0.449 60 P HA 0.030 nan 4.420 nan 0.000 0.269 60 P C -1.232 176.120 177.300 0.088 0.000 1.209 60 P CA 0.119 63.276 63.100 0.094 0.000 0.776 60 P CB 1.050 32.797 31.700 0.079 0.000 0.876 61 A N 3.039 125.866 122.820 0.012 0.000 2.435 61 A HA 0.758 5.076 4.320 -0.003 0.000 0.296 61 A C -0.874 176.879 177.584 0.282 0.000 1.147 61 A CA -0.700 51.349 52.037 0.021 0.000 0.775 61 A CB 1.192 19.975 19.000 -0.362 0.000 1.340 61 A HN 0.383 nan 8.150 nan 0.000 0.427 62 I N 0.993 121.835 120.570 0.453 0.000 2.436 62 I HA 0.292 4.460 4.170 -0.003 0.000 0.289 62 I C -0.782 175.779 176.117 0.739 0.000 1.010 62 I CA -0.527 61.099 61.300 0.543 0.000 1.098 62 I CB 1.396 39.587 38.000 0.317 0.000 1.266 62 I HN 0.823 nan 8.210 nan 0.000 0.434 63 W N 8.437 130.037 121.300 0.501 0.000 2.520 63 W HA 0.659 5.317 4.660 -0.003 0.000 0.323 63 W C -1.744 174.816 176.519 0.069 0.000 1.062 63 W CA -0.647 56.841 57.345 0.238 0.000 1.215 63 W CB 1.627 30.939 29.460 -0.247 0.000 1.340 63 W HN 0.326 nan 8.180 nan 0.000 0.516 64 I N 5.654 125.842 120.570 -0.636 0.000 2.512 64 I HA 0.108 4.276 4.170 -0.003 0.000 0.287 64 I C -1.094 174.629 176.117 -0.657 0.000 1.069 64 I CA -0.553 60.522 61.300 -0.376 0.000 1.056 64 I CB 2.138 40.155 38.000 0.029 0.000 1.229 64 I HN 0.345 nan 8.210 nan 0.000 0.429 65 D N 6.640 126.825 120.400 -0.359 0.000 2.457 65 D HA 0.810 5.448 4.640 -0.003 0.000 0.240 65 D C -1.096 175.189 176.300 -0.024 0.000 1.041 65 D CA -0.487 53.416 54.000 -0.161 0.000 0.861 65 D CB 2.117 43.027 40.800 0.183 0.000 1.394 65 D HN 0.212 nan 8.370 nan 0.000 0.473 66 L N 0.241 121.447 121.223 -0.029 0.000 2.376 66 L HA 0.746 5.085 4.340 -0.003 0.000 0.258 66 L C 1.035 177.884 176.870 -0.035 0.000 1.013 66 L CA -0.642 54.176 54.840 -0.037 0.000 0.822 66 L CB 2.144 44.170 42.059 -0.055 0.000 1.388 66 L HN 0.829 nan 8.230 nan 0.000 0.413 67 G N 0.713 109.491 108.800 -0.036 0.000 2.198 67 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.260 67 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.260 67 G C 0.785 175.708 174.900 0.038 0.000 1.025 67 G CA 0.753 45.860 45.100 0.011 0.000 0.769 67 G HN 0.741 nan 8.290 nan 0.000 0.507 68 I N -0.756 119.786 120.570 -0.047 0.000 2.493 68 I HA 0.017 4.186 4.170 -0.003 0.000 0.254 68 I C 1.071 177.210 176.117 0.036 0.000 1.160 68 I CA 0.847 62.142 61.300 -0.008 0.000 1.445 68 I CB 0.108 38.075 38.000 -0.056 0.000 1.086 68 I HN 0.445 nan 8.210 nan 0.000 0.433 69 H N -0.265 118.873 119.070 0.113 0.000 2.623 69 H HA 0.161 4.715 4.556 -0.003 0.000 0.299 69 H C 1.512 176.944 175.328 0.174 0.000 1.052 69 H CA -0.061 56.068 56.048 0.135 0.000 1.231 69 H CB 1.095 30.944 29.762 0.145 0.000 1.389 69 H HN 0.181 nan 8.280 nan 0.000 0.469 70 S N 3.550 119.470 115.700 0.366 0.000 2.380 70 S HA -0.342 4.127 4.470 -0.003 0.000 0.229 70 S C 1.971 176.885 174.600 0.522 0.000 1.043 70 S CA 1.554 60.040 58.200 0.477 0.000 1.038 70 S CB -0.193 63.342 63.200 0.558 0.000 0.872 70 S HN 0.768 nan 8.310 nan 0.000 0.456 71 R N 1.836 122.486 120.500 0.250 0.000 2.280 71 R HA 0.102 4.440 4.340 -0.003 0.000 0.207 71 R C 0.236 176.573 176.300 0.062 0.000 1.043 71 R CA 0.954 57.064 56.100 0.015 0.000 1.006 71 R CB -0.579 29.535 30.300 -0.311 0.000 0.885 71 R HN 0.458 nan 8.270 nan 0.000 0.467 72 E N 1.034 121.389 120.200 0.259 0.000 2.110 72 E HA -0.023 4.325 4.350 -0.003 0.000 0.300 72 E C -0.295 176.587 176.600 0.468 0.000 1.278 72 E CA -0.536 56.095 56.400 0.385 0.000 1.365 72 E CB -0.014 29.922 29.700 0.393 0.000 1.283 72 E HN 0.344 nan 8.360 nan 0.000 0.490 73 W N 0.557 121.946 121.300 0.148 0.000 2.331 73 W HA -0.194 4.464 4.660 -0.003 0.000 0.291 73 W C 1.810 178.472 176.519 0.239 0.000 1.214 73 W CA 0.305 57.724 57.345 0.123 0.000 1.228 73 W CB -0.474 28.834 29.460 -0.253 0.000 1.135 73 W HN 0.437 nan 8.180 nan 0.000 0.537 74 I N 1.037 121.888 120.570 0.469 0.000 2.567 74 I HA -0.263 3.905 4.170 -0.003 0.000 0.257 74 I C 2.505 178.764 176.117 0.238 0.000 1.184 74 I CA 2.291 63.834 61.300 0.405 0.000 1.451 74 I CB -0.791 37.397 38.000 0.313 0.000 1.089 74 I HN 0.027 nan 8.210 nan 0.000 0.441 75 T N -2.170 112.512 114.554 0.213 0.000 2.770 75 T HA -0.177 4.171 4.350 -0.003 0.000 0.263 75 T C 1.822 176.528 174.700 0.010 0.000 1.039 75 T CA 1.284 63.435 62.100 0.086 0.000 1.142 75 T CB -0.559 68.366 68.868 0.096 0.000 0.868 75 T HN 0.351 nan 8.240 nan 0.000 0.435 76 Q N 1.654 121.474 119.800 0.034 0.000 2.124 76 Q HA 0.228 4.566 4.340 -0.003 0.000 0.202 76 Q C 2.688 178.685 176.000 -0.004 0.000 0.977 76 Q CA 1.692 57.456 55.803 -0.065 0.000 0.850 76 Q CB -0.810 27.783 28.738 -0.242 0.000 0.901 76 Q HN 0.739 nan 8.270 nan 0.000 0.429 77 A N -0.090 122.799 122.820 0.115 0.000 1.933 77 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 77 A C 2.219 179.820 177.584 0.029 0.000 1.175 77 A CA 1.885 53.999 52.037 0.130 0.000 0.628 77 A CB -0.863 18.258 19.000 0.200 0.000 0.814 77 A HN 0.366 nan 8.150 nan 0.000 0.444 78 T N -0.405 114.105 114.554 -0.073 0.000 2.857 78 T HA 0.016 4.364 4.350 -0.003 0.000 0.266 78 T C 1.946 176.382 174.700 -0.440 0.000 1.048 78 T CA 1.225 63.156 62.100 -0.282 0.000 1.139 78 T CB -0.477 68.146 68.868 -0.408 0.000 0.874 78 T HN 0.578 nan 8.240 nan 0.000 0.455 79 G N 1.127 109.743 108.800 -0.307 0.000 2.421 79 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.216 79 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.216 79 G C 1.693 176.520 174.900 -0.123 0.000 1.171 79 G CA 0.802 45.762 45.100 -0.234 0.000 0.775 79 G HN 0.417 nan 8.290 nan 0.000 0.543 80 V N -0.551 119.298 119.914 -0.109 0.000 2.332 80 V HA -0.171 3.948 4.120 -0.003 0.000 0.248 80 V C 2.259 178.284 176.094 -0.116 0.000 1.055 80 V CA 1.919 64.085 62.300 -0.223 0.000 1.038 80 V CB -0.527 31.072 31.823 -0.375 0.000 0.651 80 V HN 0.619 nan 8.190 nan 0.000 0.450 81 W N -0.199 120.990 121.300 -0.185 0.000 2.358 81 W HA -0.169 4.489 4.660 -0.003 0.000 0.303 81 W C 2.252 178.601 176.519 -0.282 0.000 1.208 81 W CA 1.420 58.627 57.345 -0.230 0.000 1.274 81 W CB -0.325 29.035 29.460 -0.168 0.000 1.138 81 W HN 0.212 nan 8.180 nan 0.000 0.515 82 F N 0.667 120.437 119.950 -0.301 0.000 2.095 82 F HA -0.202 4.323 4.527 -0.003 0.000 0.298 82 F C 2.552 177.500 175.800 -1.421 0.000 1.104 82 F CA 1.563 59.040 58.000 -0.871 0.000 1.232 82 F CB -1.720 36.876 39.000 -0.673 0.000 0.987 82 F HN -0.016 nan 8.300 nan 0.000 0.475 83 A N -0.301 122.159 122.820 -0.599 0.000 1.892 83 A HA -0.292 4.027 4.320 -0.003 0.000 0.218 83 A C 2.246 179.653 177.584 -0.295 0.000 1.188 83 A CA 2.312 54.145 52.037 -0.340 0.000 0.631 83 A CB -0.737 18.405 19.000 0.236 0.000 0.822 83 A HN 0.248 nan 8.150 nan 0.000 0.447 84 K N 0.203 120.431 120.400 -0.286 0.000 2.025 84 K HA -0.116 4.203 4.320 -0.003 0.000 0.207 84 K C 2.008 178.241 176.600 -0.611 0.000 1.049 84 K CA 2.096 58.178 56.287 -0.341 0.000 0.933 84 K CB -0.339 31.882 32.500 -0.465 0.000 0.714 84 K HN 0.432 nan 8.250 nan 0.000 0.438 85 K N -0.823 118.983 120.400 -0.990 0.000 2.097 85 K HA -0.116 4.202 4.320 -0.003 0.000 0.206 85 K C 1.791 177.932 176.600 -0.765 0.000 1.049 85 K CA 1.343 56.990 56.287 -1.067 0.000 0.933 85 K CB -0.208 31.348 32.500 -1.574 0.000 0.717 85 K HN 0.033 nan 8.250 nan 0.000 0.442 86 F N 1.052 120.487 119.950 -0.858 0.000 2.126 86 F HA -0.190 4.336 4.527 -0.002 0.000 0.299 86 F C 2.647 178.313 175.800 -0.222 0.000 1.096 86 F CA 1.731 59.314 58.000 -0.695 0.000 1.255 86 F CB -1.587 36.949 39.000 -0.773 0.000 0.997 86 F HN 0.236 nan 8.300 nan 0.000 0.479 87 T N -2.868 111.651 114.554 -0.059 0.000 3.035 87 T HA -0.061 4.287 4.350 -0.003 0.000 0.268 87 T C 1.574 176.173 174.700 -0.169 0.000 1.109 87 T CA 1.116 63.103 62.100 -0.189 0.000 1.119 87 T CB -0.243 68.213 68.868 -0.685 0.000 0.900 87 T HN 0.347 nan 8.240 nan 0.000 0.503 88 E N 0.973 121.057 120.200 -0.193 0.000 2.102 88 E HA 0.052 4.400 4.350 -0.003 0.000 0.190 88 E C 1.867 178.423 176.600 -0.073 0.000 0.971 88 E CA 0.551 56.861 56.400 -0.149 0.000 0.821 88 E CB 0.003 29.554 29.700 -0.249 0.000 0.777 88 E HN 0.391 nan 8.360 nan 0.000 0.460 89 N N -0.028 118.619 118.700 -0.088 0.000 2.416 89 N HA -0.073 4.666 4.740 -0.003 0.000 0.177 89 N C -0.067 175.600 175.510 0.261 0.000 1.036 89 N CA 0.254 53.324 53.050 0.033 0.000 0.901 89 N CB -0.076 38.360 38.487 -0.085 0.000 0.976 89 N HN 0.103 nan 8.380 nan 0.000 0.444 90 Y N 0.820 121.282 120.300 0.271 0.000 2.632 90 Y HA 0.287 4.836 4.550 -0.003 0.000 0.329 90 Y C 1.571 177.530 175.900 0.099 0.000 1.174 90 Y CA 0.680 58.924 58.100 0.239 0.000 1.469 90 Y CB 0.013 38.575 38.460 0.170 0.000 1.242 90 Y HN 0.305 nan 8.280 nan 0.000 0.540 91 G N 4.151 112.510 108.800 -0.734 0.000 2.253 91 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.251 91 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.251 91 G C 0.939 175.710 174.900 -0.215 0.000 0.998 91 G CA 0.597 45.370 45.100 -0.544 0.000 0.621 91 G HN 0.546 nan 8.290 nan 0.000 0.524 92 Q N -0.157 119.581 119.800 -0.103 0.000 2.388 92 Q HA 0.131 4.469 4.340 -0.003 0.000 0.204 92 Q C 0.990 176.988 176.000 -0.004 0.000 0.946 92 Q CA 0.302 56.083 55.803 -0.038 0.000 0.880 92 Q CB -0.186 28.545 28.738 -0.011 0.000 0.997 92 Q HN 0.526 nan 8.270 nan 0.000 0.552 93 N N 2.223 120.955 118.700 0.053 0.000 2.408 93 N HA 0.071 4.809 4.740 -0.003 0.000 0.257 93 N C -2.106 173.449 175.510 0.076 0.000 1.064 93 N CA -1.521 51.583 53.050 0.090 0.000 0.952 93 N CB 1.937 40.528 38.487 0.174 0.000 1.093 93 N HN -0.197 nan 8.380 nan 0.000 0.490 94 P HA -0.104 nan 4.420 nan 0.000 0.215 94 P C 1.156 178.468 177.300 0.021 0.000 1.157 94 P CA 1.338 64.442 63.100 0.006 0.000 0.874 94 P CB 0.356 32.054 31.700 -0.002 0.000 0.790 95 S N -1.300 114.428 115.700 0.047 0.000 2.348 95 S HA -0.163 4.306 4.470 -0.003 0.000 0.221 95 S C 1.691 176.344 174.600 0.089 0.000 1.033 95 S CA 1.113 59.339 58.200 0.044 0.000 1.010 95 S CB -1.275 61.942 63.200 0.029 0.000 0.891 95 S HN 0.097 nan 8.310 nan 0.000 0.442 96 F N 2.666 122.632 119.950 0.027 0.000 2.171 96 F HA -0.132 4.394 4.527 -0.002 0.000 0.300 96 F C 2.422 178.278 175.800 0.093 0.000 1.090 96 F CA 1.445 59.487 58.000 0.071 0.000 1.293 96 F CB -1.073 38.035 39.000 0.179 0.000 1.013 96 F HN 0.113 nan 8.300 nan 0.000 0.486 97 T N 0.528 115.095 114.554 0.022 0.000 2.720 97 T HA -0.198 4.150 4.350 -0.003 0.000 0.268 97 T C 2.247 176.920 174.700 -0.045 0.000 1.037 97 T CA 1.493 63.568 62.100 -0.043 0.000 1.144 97 T CB -0.858 67.916 68.868 -0.156 0.000 0.864 97 T HN 0.357 nan 8.240 nan 0.000 0.444 98 A N 0.997 123.782 122.820 -0.059 0.000 1.940 98 A HA -0.041 4.277 4.320 -0.003 0.000 0.219 98 A C 2.281 179.807 177.584 -0.096 0.000 1.176 98 A CA 1.238 53.240 52.037 -0.058 0.000 0.631 98 A CB -0.764 18.209 19.000 -0.046 0.000 0.814 98 A HN 0.543 nan 8.150 nan 0.000 0.446 99 I N -0.654 119.819 120.570 -0.162 0.000 2.202 99 I HA -0.227 3.942 4.170 -0.003 0.000 0.242 99 I C 2.283 178.239 176.117 -0.268 0.000 1.091 99 I CA 1.123 62.299 61.300 -0.206 0.000 1.368 99 I CB -0.277 37.586 38.000 -0.228 0.000 1.058 99 I HN 0.262 nan 8.210 nan 0.000 0.410 100 L N 0.240 121.209 121.223 -0.422 0.000 2.376 100 L HA -0.158 4.180 4.340 -0.003 0.000 0.219 100 L C 1.550 178.289 176.870 -0.218 0.000 1.133 100 L CA 0.842 55.435 54.840 -0.412 0.000 0.816 100 L CB -0.431 41.219 42.059 -0.681 0.000 0.933 100 L HN 0.284 nan 8.230 nan 0.000 0.449 101 D N -1.238 119.109 120.400 -0.088 0.000 2.347 101 D HA -0.042 4.596 4.640 -0.003 0.000 0.213 101 D C 1.894 178.166 176.300 -0.046 0.000 0.985 101 D CA 0.700 54.685 54.000 -0.025 0.000 0.879 101 D CB 0.575 41.391 40.800 0.026 0.000 0.919 101 D HN 0.156 nan 8.370 nan 0.000 0.526 102 S N -0.908 114.752 115.700 -0.066 0.000 2.575 102 S HA 0.252 4.720 4.470 -0.003 0.000 0.230 102 S C 0.772 175.349 174.600 -0.039 0.000 1.062 102 S CA -0.042 58.131 58.200 -0.046 0.000 0.913 102 S CB 1.252 64.427 63.200 -0.042 0.000 0.837 102 S HN 0.086 nan 8.310 nan 0.000 0.487 103 M N 0.970 120.533 119.600 -0.063 0.000 2.631 103 M HA 0.502 4.981 4.480 -0.003 0.000 0.288 103 M C -1.883 174.381 176.300 -0.059 0.000 1.260 103 M CA -0.844 54.437 55.300 -0.031 0.000 0.842 103 M CB 1.589 34.186 32.600 -0.006 0.000 1.743 103 M HN -0.188 nan 8.290 nan 0.000 0.461 104 D N 1.397 121.798 120.400 0.002 0.000 2.217 104 D HA 0.673 5.311 4.640 -0.003 0.000 0.248 104 D C -0.960 175.346 176.300 0.010 0.000 1.008 104 D CA -0.128 53.848 54.000 -0.040 0.000 0.914 104 D CB 1.934 42.731 40.800 -0.006 0.000 1.182 104 D HN 0.417 nan 8.370 nan 0.000 0.451 105 I N 1.282 121.808 120.570 -0.073 0.000 2.436 105 I HA 0.292 4.460 4.170 -0.003 0.000 0.289 105 I C -0.826 175.319 176.117 0.046 0.000 1.010 105 I CA -0.735 60.599 61.300 0.057 0.000 1.098 105 I CB 1.153 39.085 38.000 -0.114 0.000 1.266 105 I HN 0.055 nan 8.210 nan 0.000 0.434 106 F N 6.710 126.839 119.950 0.299 0.000 2.427 106 F HA 0.526 5.052 4.527 -0.003 0.000 0.346 106 F C -0.350 175.421 175.800 -0.049 0.000 1.120 106 F CA -0.710 57.432 58.000 0.237 0.000 1.033 106 F CB 1.646 40.920 39.000 0.456 0.000 1.126 106 F HN 0.214 nan 8.300 nan 0.000 0.462 107 L N 3.807 125.105 121.223 0.125 0.000 2.343 107 L HA 0.449 4.787 4.340 -0.003 0.000 0.278 107 L C -0.686 176.122 176.870 -0.104 0.000 0.996 107 L CA -0.309 54.531 54.840 -0.001 0.000 0.831 107 L CB 1.543 43.770 42.059 0.280 0.000 1.232 107 L HN 0.640 nan 8.230 nan 0.000 0.413 108 E N 4.739 124.757 120.200 -0.303 0.000 2.063 108 E HA 0.265 4.614 4.350 -0.003 0.000 0.265 108 E C 0.466 177.030 176.600 -0.060 0.000 0.919 108 E CA -0.200 56.109 56.400 -0.150 0.000 0.756 108 E CB 0.786 30.398 29.700 -0.147 0.000 1.120 108 E HN 0.802 nan 8.360 nan 0.000 0.414 109 I N 3.106 123.678 120.570 0.004 0.000 2.286 109 I HA -0.088 4.081 4.170 -0.003 0.000 0.245 109 I C 0.375 176.468 176.117 -0.041 0.000 1.104 109 I CA 0.604 61.899 61.300 -0.008 0.000 1.397 109 I CB 0.378 38.396 38.000 0.031 0.000 1.072 109 I HN 0.306 nan 8.210 nan 0.000 0.417 110 V N 1.084 121.008 119.914 0.015 0.000 2.289 110 V HA 0.136 4.254 4.120 -0.003 0.000 0.272 110 V C 0.771 176.912 176.094 0.077 0.000 1.026 110 V CA -0.179 62.107 62.300 -0.025 0.000 0.807 110 V CB 0.713 32.534 31.823 -0.003 0.000 1.044 110 V HN 0.174 nan 8.190 nan 0.000 0.443 111 T N 1.394 115.993 114.554 0.075 0.000 3.023 111 T HA -0.048 4.300 4.350 -0.003 0.000 0.266 111 T C 0.953 175.742 174.700 0.148 0.000 1.093 111 T CA 1.143 63.324 62.100 0.136 0.000 1.129 111 T CB -0.144 68.822 68.868 0.163 0.000 0.899 111 T HN 0.661 nan 8.240 nan 0.000 0.491 112 N N 1.204 119.993 118.700 0.148 0.000 2.790 112 N HA 0.147 4.885 4.740 -0.003 0.000 0.256 112 N C -2.176 173.471 175.510 0.228 0.000 1.409 112 N CA -1.863 51.301 53.050 0.190 0.000 0.799 112 N CB 1.508 40.128 38.487 0.221 0.000 1.170 112 N HN -0.012 nan 8.380 nan 0.000 0.507 113 P HA -0.111 nan 4.420 nan 0.000 0.219 113 P C 0.364 177.813 177.300 0.247 0.000 1.150 113 P CA 1.170 64.407 63.100 0.227 0.000 0.814 113 P CB 0.308 32.121 31.700 0.189 0.000 0.787 114 N N 0.025 118.852 118.700 0.212 0.000 2.188 114 N HA -0.084 4.654 4.740 -0.003 0.000 0.184 114 N C 2.215 177.863 175.510 0.230 0.000 1.018 114 N CA 1.000 54.160 53.050 0.184 0.000 0.858 114 N CB -0.584 37.994 38.487 0.152 0.000 0.989 114 N HN 0.170 nan 8.380 nan 0.000 0.426 115 G N 0.639 109.628 108.800 0.314 0.000 2.402 115 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.216 115 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.216 115 G C 1.229 176.442 174.900 0.521 0.000 1.162 115 G CA 0.150 45.526 45.100 0.460 0.000 0.777 115 G HN 0.215 nan 8.290 nan 0.000 0.539 116 F N 2.467 122.597 119.950 0.301 0.000 2.134 116 F HA 0.075 4.600 4.527 -0.002 0.000 0.299 116 F C 2.773 178.765 175.800 0.319 0.000 1.097 116 F CA 1.025 59.205 58.000 0.300 0.000 1.264 116 F CB -0.362 38.748 39.000 0.184 0.000 1.001 116 F HN 0.223 nan 8.300 nan 0.000 0.479 117 A N -0.520 122.455 122.820 0.257 0.000 1.933 117 A HA -0.220 4.099 4.320 -0.003 0.000 0.218 117 A C 2.151 179.827 177.584 0.152 0.000 1.175 117 A CA 1.535 53.641 52.037 0.114 0.000 0.628 117 A CB -1.541 17.525 19.000 0.111 0.000 0.814 117 A HN 0.450 nan 8.150 nan 0.000 0.444 118 F N 1.812 121.780 119.950 0.029 0.000 2.186 118 F HA -0.146 4.379 4.527 -0.003 0.000 0.299 118 F C 2.729 178.541 175.800 0.020 0.000 1.090 118 F CA 2.134 60.105 58.000 -0.047 0.000 1.307 118 F CB -0.441 38.424 39.000 -0.226 0.000 1.019 118 F HN 0.357 nan 8.300 nan 0.000 0.489 119 T N -3.495 111.183 114.554 0.207 0.000 2.962 119 T HA -0.182 4.167 4.350 -0.003 0.000 0.270 119 T C 1.890 176.606 174.700 0.026 0.000 1.088 119 T CA 1.544 63.723 62.100 0.131 0.000 1.127 119 T CB -0.634 68.436 68.868 0.336 0.000 0.883 119 T HN 0.402 nan 8.240 nan 0.000 0.493 120 H N 0.883 119.962 119.070 0.015 0.000 2.497 120 H HA 0.175 4.729 4.556 -0.003 0.000 0.282 120 H C 2.730 178.007 175.328 -0.085 0.000 1.003 120 H CA 1.495 57.536 56.048 -0.012 0.000 1.307 120 H CB 0.340 29.997 29.762 -0.175 0.000 1.437 120 H HN 0.642 nan 8.280 nan 0.000 0.544 121 S N -0.565 115.107 115.700 -0.047 0.000 2.468 121 S HA 0.060 4.528 4.470 -0.003 0.000 0.226 121 S C 1.543 175.987 174.600 -0.259 0.000 1.051 121 S CA 0.265 58.389 58.200 -0.128 0.000 0.943 121 S CB 0.609 63.744 63.200 -0.109 0.000 0.810 121 S HN 0.313 nan 8.310 nan 0.000 0.509 122 E N 0.037 119.929 120.200 -0.513 0.000 2.502 122 E HA 0.279 4.628 4.350 -0.003 0.000 0.206 122 E C -0.590 175.698 176.600 -0.519 0.000 0.821 122 E CA -0.090 55.959 56.400 -0.586 0.000 1.354 122 E CB 0.574 29.788 29.700 -0.809 0.000 1.336 122 E HN 0.315 nan 8.360 nan 0.000 0.675 123 N N 0.793 119.127 118.700 -0.610 0.000 2.577 123 N HA 0.108 4.846 4.740 -0.003 0.000 0.275 123 N C 0.124 175.595 175.510 -0.064 0.000 1.091 123 N CA -0.060 52.871 53.050 -0.198 0.000 0.843 123 N CB 1.262 39.800 38.487 0.084 0.000 1.295 123 N HN -0.123 nan 8.380 nan 0.000 0.530 124 R N 3.158 123.579 120.500 -0.132 0.000 2.159 124 R HA 0.075 4.413 4.340 -0.003 0.000 0.237 124 R C 0.688 176.867 176.300 -0.200 0.000 1.131 124 R CA 1.582 57.540 56.100 -0.237 0.000 0.982 124 R CB -0.235 29.867 30.300 -0.330 0.000 0.868 124 R HN 0.669 nan 8.270 nan 0.000 0.453 125 L N -0.151 121.031 121.223 -0.067 0.000 2.741 125 L HA 0.199 4.538 4.340 -0.003 0.000 0.237 125 L C 0.234 177.115 176.870 0.017 0.000 1.178 125 L CA -0.703 54.090 54.840 -0.077 0.000 0.973 125 L CB -0.165 41.863 42.059 -0.052 0.000 1.255 125 L HN 0.211 nan 8.230 nan 0.000 0.498 126 W N 2.237 123.539 121.300 0.003 0.000 2.251 126 W HA 0.016 4.675 4.660 -0.003 0.000 0.327 126 W C 1.033 177.575 176.519 0.039 0.000 1.361 126 W CA 0.230 57.633 57.345 0.097 0.000 1.234 126 W CB 0.829 30.487 29.460 0.330 0.000 1.212 126 W HN 0.234 nan 8.180 nan 0.000 0.557 127 R N 3.627 123.790 120.500 -0.561 0.000 2.191 127 R HA 0.077 4.415 4.340 -0.003 0.000 0.196 127 R C 0.508 176.665 176.300 -0.239 0.000 0.991 127 R CA 0.326 56.206 56.100 -0.366 0.000 1.075 127 R CB 0.182 30.199 30.300 -0.472 0.000 1.040 127 R HN 0.322 nan 8.270 nan 0.000 0.526 128 K N 0.826 120.863 120.400 -0.605 0.000 2.318 128 K HA 0.116 4.434 4.320 -0.003 0.000 0.243 128 K C 0.421 177.193 176.600 0.286 0.000 1.047 128 K CA 0.119 56.313 56.287 -0.154 0.000 0.937 128 K CB 0.641 32.987 32.500 -0.256 0.000 1.225 128 K HN 0.126 nan 8.250 nan 0.000 0.506 129 T N -1.611 113.099 114.554 0.261 0.000 2.801 129 T HA 0.151 4.500 4.350 -0.003 0.000 0.324 129 T C 0.711 175.590 174.700 0.299 0.000 1.088 129 T CA -0.340 61.914 62.100 0.257 0.000 0.975 129 T CB 0.571 69.507 68.868 0.114 0.000 1.316 129 T HN 0.619 nan 8.240 nan 0.000 0.533 130 R N -0.601 119.950 120.500 0.086 0.000 2.659 130 R HA 0.358 4.697 4.340 -0.003 0.000 0.418 130 R C -0.351 175.780 176.300 -0.281 0.000 1.076 130 R CA -0.251 55.801 56.100 -0.081 0.000 1.093 130 R CB 0.163 30.364 30.300 -0.165 0.000 1.400 130 R HN 0.594 nan 8.270 nan 0.000 0.583 131 S N -0.311 115.100 115.700 -0.481 0.000 2.592 131 S HA 0.320 4.788 4.470 -0.003 0.000 0.271 131 S C -0.205 174.015 174.600 -0.633 0.000 1.326 131 S CA -0.528 56.929 58.200 -1.238 0.000 1.024 131 S CB 1.854 64.457 63.200 -0.995 0.000 0.921 131 S HN 0.034 nan 8.310 nan 0.000 0.527 132 V N 1.908 121.467 119.914 -0.591 0.000 2.769 132 V HA 0.671 4.789 4.120 -0.003 0.000 0.312 132 V C 0.126 176.178 176.094 -0.070 0.000 1.058 132 V CA -0.549 61.649 62.300 -0.170 0.000 0.952 132 V CB 2.099 33.908 31.823 -0.022 0.000 1.019 132 V HN 0.938 nan 8.190 nan 0.000 0.445 133 T N 0.699 115.240 114.554 -0.022 0.000 2.916 133 T HA 0.242 4.590 4.350 -0.003 0.000 0.305 133 T C 0.814 175.523 174.700 0.015 0.000 1.119 133 T CA 0.107 62.216 62.100 0.014 0.000 1.008 133 T CB 1.837 70.724 68.868 0.031 0.000 1.129 133 T HN 0.854 nan 8.240 nan 0.000 0.480 134 S N 0.686 116.403 115.700 0.029 0.000 2.453 134 S HA -0.094 4.375 4.470 -0.003 0.000 0.231 134 S C 2.112 176.719 174.600 0.012 0.000 1.005 134 S CA 1.039 59.253 58.200 0.022 0.000 0.949 134 S CB -0.509 62.709 63.200 0.031 0.000 0.774 134 S HN 0.753 nan 8.310 nan 0.000 0.510 135 S N 0.452 116.159 115.700 0.013 0.000 2.507 135 S HA 0.155 4.624 4.470 -0.003 0.000 0.235 135 S C 0.690 175.273 174.600 -0.029 0.000 0.988 135 S CA 0.421 58.622 58.200 0.001 0.000 0.944 135 S CB -0.424 62.785 63.200 0.015 0.000 0.762 135 S HN 0.618 nan 8.310 nan 0.000 0.526 136 S N -1.300 114.378 115.700 -0.038 0.000 2.615 136 S HA 0.598 5.067 4.470 -0.003 0.000 0.269 136 S C -0.724 173.851 174.600 -0.041 0.000 1.161 136 S CA -0.777 57.389 58.200 -0.057 0.000 0.817 136 S CB 0.573 63.705 63.200 -0.113 0.000 1.131 136 S HN 0.077 nan 8.310 nan 0.000 0.467 137 L N 1.468 122.668 121.223 -0.038 0.000 2.640 137 L HA 0.451 4.790 4.340 -0.003 0.000 0.230 137 L C 0.424 177.282 176.870 -0.021 0.000 1.123 137 L CA 0.317 55.144 54.840 -0.022 0.000 0.900 137 L CB -0.381 41.670 42.059 -0.014 0.000 1.146 137 L HN 0.557 nan 8.230 nan 0.000 0.484 138 c N -0.391 118.186 118.600 -0.038 0.000 2.466 138 c HA 0.573 5.141 4.570 -0.003 0.000 0.379 138 c C 0.622 174.710 174.090 -0.003 0.000 1.251 138 c CA -0.854 55.465 56.329 -0.017 0.000 2.263 138 c CB 1.329 43.800 42.510 -0.064 0.000 2.511 138 c HN 0.022 nan 8.230 nan 0.000 0.573 139 V N 2.803 122.763 119.914 0.078 0.000 2.630 139 V HA 0.897 5.015 4.120 -0.003 0.000 0.305 139 V C 0.547 176.782 176.094 0.236 0.000 1.046 139 V CA 0.600 62.949 62.300 0.081 0.000 0.934 139 V CB 1.041 32.841 31.823 -0.037 0.000 1.003 139 V HN 1.429 nan 8.190 nan 0.000 0.451 140 G N 2.561 111.446 108.800 0.141 0.000 2.730 140 G HA2 0.075 4.033 3.960 -0.003 0.000 0.686 140 G HA3 0.075 4.033 3.960 -0.003 0.000 0.686 140 G C -1.198 173.808 174.900 0.178 0.000 1.343 140 G CA -0.334 44.880 45.100 0.190 0.000 0.826 140 G HN 1.028 nan 8.290 nan 0.000 0.582 141 V N 0.957 120.941 119.914 0.117 0.000 2.876 141 V HA 0.547 4.665 4.120 -0.003 0.000 0.312 141 V C -0.335 175.795 176.094 0.060 0.000 1.085 141 V CA -0.599 61.746 62.300 0.076 0.000 0.945 141 V CB 2.011 33.803 31.823 -0.051 0.000 1.017 141 V HN 0.971 nan 8.190 nan 0.000 0.428 142 D N 2.738 123.173 120.400 0.059 0.000 2.359 142 D HA 0.274 4.913 4.640 -0.003 0.000 0.250 142 D C 1.044 177.463 176.300 0.198 0.000 1.264 142 D CA 0.391 54.475 54.000 0.140 0.000 0.911 142 D CB 1.735 42.613 40.800 0.131 0.000 1.056 142 D HN 0.677 nan 8.370 nan 0.000 0.499 143 A N 4.494 127.449 122.820 0.224 0.000 2.076 143 A HA -0.229 4.089 4.320 -0.003 0.000 0.220 143 A C 1.746 179.560 177.584 0.382 0.000 1.160 143 A CA 1.000 53.159 52.037 0.203 0.000 0.653 143 A CB -0.222 18.886 19.000 0.181 0.000 0.801 143 A HN 0.542 nan 8.150 nan 0.000 0.455 144 N N -0.697 118.248 118.700 0.408 0.000 2.327 144 N HA 0.083 4.821 4.740 -0.003 0.000 0.231 144 N C 0.721 176.482 175.510 0.418 0.000 1.130 144 N CA 0.068 53.391 53.050 0.455 0.000 0.845 144 N CB 0.050 38.726 38.487 0.315 0.000 1.073 144 N HN 0.219 nan 8.380 nan 0.000 0.496 145 R N -0.997 119.736 120.500 0.388 0.000 2.538 145 R HA 0.216 4.554 4.340 -0.003 0.000 0.372 145 R C 0.401 176.906 176.300 0.342 0.000 0.950 145 R CA -0.100 56.181 56.100 0.302 0.000 1.168 145 R CB -0.320 30.101 30.300 0.202 0.000 1.542 145 R HN 0.259 nan 8.270 nan 0.000 0.536 146 N N -0.264 118.645 118.700 0.348 0.000 2.236 146 N HA 0.016 4.755 4.740 -0.003 0.000 0.196 146 N C -0.543 174.985 175.510 0.030 0.000 1.114 146 N CA -0.096 53.071 53.050 0.196 0.000 0.859 146 N CB 0.465 38.914 38.487 -0.062 0.000 0.982 146 N HN -0.030 nan 8.380 nan 0.000 0.493 147 W N 1.203 122.533 121.300 0.051 0.000 2.215 147 W HA 0.188 4.846 4.660 -0.004 0.000 0.342 147 W C 0.598 177.114 176.519 -0.005 0.000 1.237 147 W CA -0.509 56.786 57.345 -0.084 0.000 1.283 147 W CB 0.243 29.663 29.460 -0.067 0.000 1.131 147 W HN -0.063 nan 8.180 nan 0.000 0.606 148 D N 1.780 122.263 120.400 0.138 0.000 2.600 148 D HA 0.370 5.008 4.640 -0.003 0.000 0.226 148 D C -0.859 175.588 176.300 0.244 0.000 1.119 148 D CA 0.223 54.316 54.000 0.154 0.000 1.051 148 D CB -0.571 40.298 40.800 0.116 0.000 1.106 148 D HN 0.364 nan 8.370 nan 0.000 0.491 149 A N 1.157 124.045 122.820 0.112 0.000 2.684 149 A HA 0.569 4.888 4.320 -0.003 0.000 0.289 149 A C 0.899 178.138 177.584 -0.575 0.000 1.139 149 A CA -0.275 51.632 52.037 -0.216 0.000 0.793 149 A CB 0.512 19.524 19.000 0.020 0.000 1.334 149 A HN 0.453 nan 8.150 nan 0.000 0.408 150 G N 0.947 109.303 108.800 -0.739 0.000 2.225 150 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.267 150 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.267 150 G C 0.161 174.980 174.900 -0.134 0.000 1.024 150 G CA 0.446 45.254 45.100 -0.487 0.000 0.784 150 G HN 1.785 nan 8.290 nan 0.000 0.507 151 F N 0.775 120.616 119.950 -0.181 0.000 2.635 151 F HA 0.348 4.873 4.527 -0.003 0.000 0.379 151 F C 1.617 177.299 175.800 -0.197 0.000 1.094 151 F CA 1.643 59.554 58.000 -0.148 0.000 1.300 151 F CB 0.432 39.355 39.000 -0.129 0.000 1.035 151 F HN 1.151 nan 8.300 nan 0.000 0.581 152 G N 3.668 111.685 108.800 -1.304 0.000 2.184 152 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.264 152 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.264 152 G C 0.544 175.217 174.900 -0.378 0.000 0.975 152 G CA 0.489 44.935 45.100 -1.090 0.000 0.642 152 G HN 0.722 nan 8.290 nan 0.000 0.536 153 K N 0.426 120.696 120.400 -0.217 0.000 2.179 153 K HA 0.706 5.025 4.320 -0.003 0.000 0.238 153 K C 1.130 177.718 176.600 -0.020 0.000 1.033 153 K CA -0.321 55.927 56.287 -0.065 0.000 0.926 153 K CB 0.460 32.963 32.500 0.005 0.000 1.151 153 K HN 0.612 nan 8.250 nan 0.000 0.492 154 A N 0.087 122.915 122.820 0.013 0.000 2.587 154 A HA 0.310 4.628 4.320 -0.003 0.000 0.233 154 A C 1.048 178.654 177.584 0.037 0.000 1.049 154 A CA 1.125 53.175 52.037 0.021 0.000 0.754 154 A CB -0.957 18.057 19.000 0.023 0.000 0.977 154 A HN 0.882 nan 8.150 nan 0.000 0.509 155 G N -0.215 108.597 108.800 0.019 0.000 2.184 155 G HA2 0.354 4.312 3.960 -0.003 0.000 0.206 155 G HA3 0.354 4.312 3.960 -0.003 0.000 0.206 155 G C 0.164 175.077 174.900 0.022 0.000 0.995 155 G CA 0.431 45.546 45.100 0.025 0.000 0.651 155 G HN 2.454 nan 8.290 nan 0.000 0.511 156 A N -0.805 122.030 122.820 0.025 0.000 2.572 156 A HA 0.915 5.234 4.320 -0.003 0.000 0.295 156 A C -0.203 177.401 177.584 0.034 0.000 1.072 156 A CA 0.538 52.604 52.037 0.049 0.000 0.691 156 A CB 1.522 20.587 19.000 0.109 0.000 1.291 156 A HN 1.632 nan 8.150 nan 0.000 0.404 157 S N -0.077 115.600 115.700 -0.038 0.000 2.525 157 S HA 0.490 4.958 4.470 -0.003 0.000 0.290 157 S C 1.106 175.557 174.600 -0.248 0.000 1.152 157 S CA 0.217 58.368 58.200 -0.082 0.000 1.072 157 S CB 0.982 64.145 63.200 -0.061 0.000 1.027 157 S HN 1.630 nan 8.310 nan 0.000 0.500 158 S N 2.520 118.132 115.700 -0.146 0.000 2.575 158 S HA 0.141 4.610 4.470 -0.003 0.000 0.215 158 S C 0.664 175.244 174.600 -0.034 0.000 0.966 158 S CA -0.185 57.937 58.200 -0.130 0.000 0.911 158 S CB -0.086 63.152 63.200 0.063 0.000 0.780 158 S HN 0.573 nan 8.310 nan 0.000 0.514 159 S N 2.728 118.366 115.700 -0.104 0.000 2.430 159 S HA 0.406 4.874 4.470 -0.003 0.000 0.289 159 S C -1.900 172.368 174.600 -0.553 0.000 1.143 159 S CA -1.621 56.436 58.200 -0.238 0.000 1.067 159 S CB 0.916 64.023 63.200 -0.154 0.000 0.964 159 S HN 0.032 nan 8.310 nan 0.000 0.485 160 P HA -0.052 nan 4.420 nan 0.000 0.220 160 P C 0.749 177.697 177.300 -0.587 0.000 1.144 160 P CA 0.972 63.215 63.100 -1.427 0.000 0.800 160 P CB 0.014 31.195 31.700 -0.864 0.000 0.772 161 c N -2.211 116.183 118.600 -0.342 0.000 2.618 161 c HA 0.180 4.748 4.570 -0.003 0.000 0.264 161 c C 1.512 175.519 174.090 -0.138 0.000 1.334 161 c CA -0.116 56.108 56.329 -0.174 0.000 1.731 161 c CB -1.503 40.935 42.510 -0.121 0.000 1.852 161 c HN 0.213 nan 8.230 nan 0.000 0.566 162 S N 0.640 116.252 115.700 -0.148 0.000 2.580 162 S HA 0.077 4.546 4.470 -0.003 0.000 0.274 162 S C 0.986 175.526 174.600 -0.100 0.000 1.329 162 S CA -0.214 57.926 58.200 -0.101 0.000 1.036 162 S CB 0.610 63.764 63.200 -0.075 0.000 0.919 162 S HN 0.582 nan 8.310 nan 0.000 0.515 163 E N 1.789 121.910 120.200 -0.132 0.000 2.338 163 E HA -0.080 4.268 4.350 -0.003 0.000 0.197 163 E C 0.868 177.385 176.600 -0.138 0.000 1.007 163 E CA 0.828 57.112 56.400 -0.193 0.000 0.849 163 E CB 0.143 29.726 29.700 -0.195 0.000 0.774 163 E HN 0.649 nan 8.360 nan 0.000 0.506 164 T N -0.356 114.154 114.554 -0.073 0.000 3.266 164 T HA 0.017 4.365 4.350 -0.003 0.000 0.278 164 T C -0.640 174.068 174.700 0.013 0.000 1.010 164 T CA -0.566 61.517 62.100 -0.028 0.000 0.909 164 T CB -0.329 68.512 68.868 -0.045 0.000 1.122 164 T HN 0.141 nan 8.240 nan 0.000 0.536 165 Y N 3.471 123.688 120.300 -0.138 0.000 2.721 165 Y HA 0.115 4.664 4.550 -0.002 0.000 0.329 165 Y C 1.231 177.059 175.900 -0.119 0.000 1.211 165 Y CA -0.357 57.620 58.100 -0.206 0.000 1.512 165 Y CB 0.415 38.772 38.460 -0.172 0.000 1.249 165 Y HN 0.467 nan 8.280 nan 0.000 0.549 166 H N 3.558 122.408 119.070 -0.367 0.000 2.551 166 H HA 0.419 4.973 4.556 -0.002 0.000 0.266 166 H C 1.012 176.070 175.328 -0.449 0.000 0.977 166 H CA -0.314 55.526 56.048 -0.346 0.000 1.163 166 H CB -0.447 29.078 29.762 -0.396 0.000 1.381 166 H HN 0.910 nan 8.280 nan 0.000 0.581 167 G N 0.451 108.562 108.800 -1.149 0.000 2.712 167 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.683 167 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.683 167 G C 0.421 175.252 174.900 -0.116 0.000 1.320 167 G CA -0.213 44.417 45.100 -0.783 0.000 0.847 167 G HN 0.304 nan 8.290 nan 0.000 0.553 168 K N -0.590 119.761 120.400 -0.081 0.000 2.147 168 K HA 0.049 4.368 4.320 -0.003 0.000 0.205 168 K C 0.811 177.534 176.600 0.204 0.000 1.049 168 K CA 2.281 58.625 56.287 0.095 0.000 0.936 168 K CB -0.104 32.419 32.500 0.038 0.000 0.722 168 K HN 0.825 nan 8.250 nan 0.000 0.446 169 Y N -3.727 116.580 120.300 0.011 0.000 2.641 169 Y HA 0.509 5.058 4.550 -0.003 0.000 0.333 169 Y C -1.261 174.093 175.900 -0.911 0.000 1.174 169 Y CA -2.080 55.797 58.100 -0.370 0.000 1.057 169 Y CB 0.501 38.828 38.460 -0.222 0.000 1.322 169 Y HN -0.145 nan 8.280 nan 0.000 0.457 170 A N 1.852 123.856 122.820 -1.360 0.000 2.540 170 A HA 0.257 4.575 4.320 -0.003 0.000 0.239 170 A C 0.517 177.851 177.584 -0.417 0.000 1.061 170 A CA 0.659 52.061 52.037 -1.058 0.000 0.758 170 A CB -1.124 17.407 19.000 -0.782 0.000 0.991 170 A HN 1.100 nan 8.150 nan 0.000 0.502 171 N N 0.281 118.719 118.700 -0.438 0.000 2.782 171 N HA -0.259 4.480 4.740 -0.003 0.000 0.251 171 N C 1.062 176.417 175.510 -0.260 0.000 1.101 171 N CA 0.678 53.498 53.050 -0.384 0.000 0.764 171 N CB -1.325 36.977 38.487 -0.309 0.000 1.122 171 N HN 0.972 nan 8.380 nan 0.000 0.561 172 S N -0.719 114.741 115.700 -0.401 0.000 2.428 172 S HA -0.079 4.389 4.470 -0.003 0.000 0.230 172 S C 0.605 175.036 174.600 -0.281 0.000 1.014 172 S CA 0.614 58.494 58.200 -0.535 0.000 0.957 172 S CB 0.278 62.814 63.200 -1.107 0.000 0.784 172 S HN 0.194 nan 8.310 nan 0.000 0.499 173 E N 1.518 121.561 120.200 -0.262 0.000 2.229 173 E HA 0.221 4.570 4.350 -0.003 0.000 0.283 173 E C 0.896 177.411 176.600 -0.141 0.000 1.030 173 E CA -0.203 56.098 56.400 -0.166 0.000 0.836 173 E CB 1.670 31.276 29.700 -0.155 0.000 1.068 173 E HN 0.088 nan 8.360 nan 0.000 0.401 174 V N 3.706 123.592 119.914 -0.048 0.000 2.594 174 V HA -0.285 3.833 4.120 -0.003 0.000 0.253 174 V C 1.328 177.391 176.094 -0.052 0.000 1.069 174 V CA 2.017 64.297 62.300 -0.034 0.000 1.082 174 V CB -0.025 31.815 31.823 0.029 0.000 0.680 174 V HN 0.536 nan 8.190 nan 0.000 0.469 175 E N -0.439 119.739 120.200 -0.035 0.000 2.204 175 E HA -0.116 4.232 4.350 -0.003 0.000 0.194 175 E C 1.999 178.541 176.600 -0.096 0.000 0.989 175 E CA 1.376 57.768 56.400 -0.013 0.000 0.824 175 E CB -0.170 29.557 29.700 0.046 0.000 0.756 175 E HN 0.552 nan 8.360 nan 0.000 0.477 176 V N 0.387 120.144 119.914 -0.263 0.000 2.426 176 V HA -0.112 4.007 4.120 -0.003 0.000 0.242 176 V C 2.163 177.885 176.094 -0.620 0.000 1.036 176 V CA 1.258 63.185 62.300 -0.623 0.000 1.044 176 V CB -0.241 31.018 31.823 -0.940 0.000 0.688 176 V HN 0.125 nan 8.190 nan 0.000 0.462 177 K N 0.227 120.380 120.400 -0.411 0.000 2.147 177 K HA -0.160 4.159 4.320 -0.003 0.000 0.205 177 K C 2.344 178.832 176.600 -0.186 0.000 1.049 177 K CA 1.593 57.696 56.287 -0.306 0.000 0.936 177 K CB -0.151 32.239 32.500 -0.183 0.000 0.722 177 K HN 0.396 nan 8.250 nan 0.000 0.446 178 S N 0.914 116.544 115.700 -0.117 0.000 2.383 178 S HA -0.125 4.343 4.470 -0.003 0.000 0.229 178 S C 1.791 176.398 174.600 0.011 0.000 1.030 178 S CA 1.279 59.469 58.200 -0.018 0.000 1.002 178 S CB -0.181 63.026 63.200 0.011 0.000 0.829 178 S HN 0.282 nan 8.310 nan 0.000 0.467 179 I N 0.669 121.202 120.570 -0.061 0.000 2.233 179 I HA -0.097 4.071 4.170 -0.003 0.000 0.243 179 I C 2.174 178.235 176.117 -0.093 0.000 1.093 179 I CA 0.666 61.917 61.300 -0.082 0.000 1.380 179 I CB -0.535 37.472 38.000 0.011 0.000 1.067 179 I HN 0.126 nan 8.210 nan 0.000 0.413 180 V N 1.262 121.037 119.914 -0.231 0.000 2.252 180 V HA -0.332 3.786 4.120 -0.003 0.000 0.249 180 V C 2.134 178.248 176.094 0.034 0.000 1.056 180 V CA 2.208 64.366 62.300 -0.236 0.000 1.022 180 V CB -0.697 30.841 31.823 -0.475 0.000 0.641 180 V HN 0.416 nan 8.190 nan 0.000 0.445 181 D N -0.801 119.609 120.400 0.017 0.000 2.117 181 D HA -0.181 4.457 4.640 -0.003 0.000 0.197 181 D C 1.890 178.270 176.300 0.134 0.000 0.987 181 D CA 1.343 55.388 54.000 0.076 0.000 0.829 181 D CB -0.355 40.482 40.800 0.061 0.000 0.961 181 D HN 0.478 nan 8.370 nan 0.000 0.460 182 F N 1.198 121.162 119.950 0.023 0.000 2.146 182 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 182 F C 2.196 178.060 175.800 0.107 0.000 1.096 182 F CA 0.941 58.978 58.000 0.063 0.000 1.275 182 F CB -0.016 39.011 39.000 0.046 0.000 1.008 182 F HN -0.226 nan 8.300 nan 0.000 0.480 183 V N 0.437 120.459 119.914 0.180 0.000 2.379 183 V HA -0.253 3.866 4.120 -0.003 0.000 0.245 183 V C 2.310 178.546 176.094 0.237 0.000 1.044 183 V CA 1.900 64.288 62.300 0.146 0.000 1.036 183 V CB -0.568 31.268 31.823 0.022 0.000 0.664 183 V HN 0.242 nan 8.190 nan 0.000 0.453 184 K N 0.100 120.622 120.400 0.205 0.000 2.057 184 K HA -0.148 4.171 4.320 -0.003 0.000 0.206 184 K C 2.075 178.732 176.600 0.094 0.000 1.050 184 K CA 1.478 57.860 56.287 0.158 0.000 0.935 184 K CB -0.275 32.320 32.500 0.158 0.000 0.715 184 K HN 0.410 nan 8.250 nan 0.000 0.439 185 N N 0.586 119.313 118.700 0.046 0.000 2.084 185 N HA -0.184 4.554 4.740 -0.003 0.000 0.190 185 N C 1.752 177.238 175.510 -0.039 0.000 1.030 185 N CA 1.333 54.372 53.050 -0.019 0.000 0.849 185 N CB -0.536 37.908 38.487 -0.071 0.000 1.012 185 N HN 0.349 nan 8.380 nan 0.000 0.423 186 H N -0.315 118.669 119.070 -0.144 0.000 2.290 186 H HA -0.036 4.519 4.556 -0.003 0.000 0.298 186 H C 1.338 176.637 175.328 -0.049 0.000 1.087 186 H CA 2.385 58.345 56.048 -0.146 0.000 1.291 186 H CB -0.472 29.203 29.762 -0.145 0.000 1.369 186 H HN 0.333 nan 8.280 nan 0.000 0.492 187 G N -0.172 108.763 108.800 0.224 0.000 2.196 187 G HA2 -0.377 3.582 3.960 -0.003 0.000 0.268 187 G HA3 -0.377 3.582 3.960 -0.003 0.000 0.268 187 G C 0.650 175.653 174.900 0.171 0.000 0.975 187 G CA 0.823 46.011 45.100 0.147 0.000 0.648 187 G HN 0.609 nan 8.290 nan 0.000 0.538 188 N N -0.574 118.334 118.700 0.346 0.000 2.553 188 N HA 0.406 5.145 4.740 -0.003 0.000 0.298 188 N C -0.535 175.082 175.510 0.177 0.000 1.596 188 N CA -0.585 52.597 53.050 0.221 0.000 0.910 188 N CB 0.018 38.544 38.487 0.066 0.000 1.336 188 N HN 0.137 nan 8.380 nan 0.000 0.497 189 F N 0.722 120.817 119.950 0.241 0.000 2.410 189 F HA 0.349 4.874 4.527 -0.003 0.000 0.348 189 F C 1.598 177.522 175.800 0.207 0.000 1.106 189 F CA -0.329 57.786 58.000 0.192 0.000 1.163 189 F CB 1.440 40.555 39.000 0.191 0.000 1.129 189 F HN -0.113 nan 8.300 nan 0.000 0.516 190 K N 2.157 122.801 120.400 0.406 0.000 2.335 190 K HA 0.405 4.724 4.320 -0.003 0.000 0.195 190 K C 0.083 176.979 176.600 0.494 0.000 1.058 190 K CA 0.301 56.813 56.287 0.375 0.000 0.988 190 K CB 0.532 33.211 32.500 0.299 0.000 0.880 190 K HN 0.514 nan 8.250 nan 0.000 0.513 191 A N 0.723 123.865 122.820 0.536 0.000 2.475 191 A HA 0.718 5.037 4.320 -0.003 0.000 0.301 191 A C -1.788 176.183 177.584 0.644 0.000 1.059 191 A CA -0.579 51.804 52.037 0.577 0.000 0.710 191 A CB 1.234 20.528 19.000 0.490 0.000 1.288 191 A HN 0.101 nan 8.150 nan 0.000 0.408 192 F N 2.109 122.322 119.950 0.438 0.000 2.671 192 F HA 0.642 5.167 4.527 -0.003 0.000 0.332 192 F C -1.915 174.161 175.800 0.460 0.000 1.189 192 F CA -0.693 57.572 58.000 0.441 0.000 0.988 192 F CB 1.400 40.556 39.000 0.259 0.000 1.258 192 F HN 0.347 nan 8.300 nan 0.000 0.471 193 L N 4.668 126.107 121.223 0.359 0.000 2.325 193 L HA 0.532 4.870 4.340 -0.003 0.000 0.281 193 L C -0.218 176.823 176.870 0.284 0.000 1.004 193 L CA -0.485 54.608 54.840 0.422 0.000 0.823 193 L CB 1.733 44.063 42.059 0.451 0.000 1.236 193 L HN 0.527 nan 8.230 nan 0.000 0.415 194 S N 4.261 120.202 115.700 0.402 0.000 2.498 194 S HA 0.735 5.204 4.470 -0.003 0.000 0.317 194 S C -0.468 174.394 174.600 0.436 0.000 1.090 194 S CA -0.465 57.945 58.200 0.351 0.000 1.089 194 S CB 0.324 63.780 63.200 0.426 0.000 0.997 194 S HN 0.422 nan 8.310 nan 0.000 0.470 195 I N 5.993 126.733 120.570 0.283 0.000 2.359 195 I HA 0.493 4.661 4.170 -0.003 0.000 0.294 195 I C 0.518 176.733 176.117 0.163 0.000 0.987 195 I CA -0.526 60.965 61.300 0.317 0.000 1.225 195 I CB 1.067 39.182 38.000 0.191 0.000 1.366 195 I HN 0.656 nan 8.210 nan 0.000 0.466 196 H N 2.953 122.188 119.070 0.275 0.000 3.048 196 H HA 0.686 5.240 4.556 -0.003 0.000 0.296 196 H C -0.818 174.688 175.328 0.296 0.000 1.508 196 H CA -0.889 55.328 56.048 0.281 0.000 1.250 196 H CB 2.273 32.208 29.762 0.288 0.000 1.896 196 H HN 0.577 nan 8.280 nan 0.000 0.604 197 S N -0.094 115.898 115.700 0.487 0.000 2.550 197 S HA 0.518 4.986 4.470 -0.003 0.000 0.270 197 S C -1.584 173.269 174.600 0.422 0.000 1.145 197 S CA -0.879 57.572 58.200 0.419 0.000 0.852 197 S CB 1.831 65.295 63.200 0.439 0.000 1.119 197 S HN 0.651 nan 8.310 nan 0.000 0.465 198 Y N -0.978 119.424 120.300 0.170 0.000 2.662 198 Y HA 0.928 5.476 4.550 -0.003 0.000 0.335 198 Y C 0.642 176.535 175.900 -0.012 0.000 1.066 198 Y CA -0.756 57.370 58.100 0.043 0.000 1.116 198 Y CB 1.434 39.840 38.460 -0.089 0.000 1.308 198 Y HN 0.776 nan 8.280 nan 0.000 0.502 199 S N -1.369 114.362 115.700 0.052 0.000 4.452 199 S HA -0.125 4.343 4.470 -0.003 0.000 0.076 199 S C -0.557 173.948 174.600 -0.160 0.000 0.859 199 S CA 0.076 58.237 58.200 -0.065 0.000 0.979 199 S CB -0.879 62.212 63.200 -0.183 0.000 0.500 199 S HN 0.805 nan 8.310 nan 0.000 0.778 200 Q N 0.520 120.148 119.800 -0.288 0.000 2.455 200 Q HA -0.162 4.177 4.340 -0.003 0.000 0.343 200 Q C -1.035 174.476 176.000 -0.815 0.000 1.458 200 Q CA 0.947 56.179 55.803 -0.951 0.000 0.923 200 Q CB -1.312 26.979 28.738 -0.746 0.000 1.149 200 Q HN 0.630 nan 8.270 nan 0.000 0.357 201 L N 0.435 121.458 121.223 -0.333 0.000 2.376 201 L HA 0.736 5.074 4.340 -0.003 0.000 0.258 201 L C -0.529 176.503 176.870 0.270 0.000 1.013 201 L CA -0.969 53.888 54.840 0.028 0.000 0.822 201 L CB 1.913 43.946 42.059 -0.043 0.000 1.388 201 L HN 0.225 nan 8.230 nan 0.000 0.413 202 L N 3.406 124.755 121.223 0.210 0.000 2.372 202 L HA 0.533 4.871 4.340 -0.003 0.000 0.273 202 L C -1.434 175.484 176.870 0.079 0.000 0.989 202 L CA -0.558 54.289 54.840 0.011 0.000 0.841 202 L CB 1.426 43.424 42.059 -0.102 0.000 1.225 202 L HN 0.389 nan 8.230 nan 0.000 0.414 203 L N 4.691 125.950 121.223 0.060 0.000 2.333 203 L HA 0.583 4.921 4.340 -0.003 0.000 0.269 203 L C -0.503 176.436 176.870 0.115 0.000 1.010 203 L CA -0.620 54.216 54.840 -0.006 0.000 0.818 203 L CB 1.523 43.530 42.059 -0.086 0.000 1.306 203 L HN 0.489 nan 8.230 nan 0.000 0.430 204 Y N -0.591 119.694 120.300 -0.025 0.000 2.634 204 Y HA 0.790 5.339 4.550 -0.002 0.000 0.340 204 Y C -2.794 172.939 175.900 -0.278 0.000 1.058 204 Y CA -3.385 54.573 58.100 -0.237 0.000 1.081 204 Y CB 0.160 38.414 38.460 -0.344 0.000 1.295 204 Y HN 0.346 nan 8.280 nan 0.000 0.487 205 P HA 0.075 nan 4.420 nan 0.000 0.269 205 P C -1.374 175.707 177.300 -0.365 0.000 1.217 205 P CA 0.519 63.372 63.100 -0.412 0.000 0.783 205 P CB 0.297 31.433 31.700 -0.940 0.000 0.898 206 Y N -0.846 119.344 120.300 -0.184 0.000 2.602 206 Y HA 0.558 5.106 4.550 -0.004 0.000 0.330 206 Y C 1.687 177.502 175.900 -0.140 0.000 1.114 206 Y CA -0.085 57.909 58.100 -0.176 0.000 1.182 206 Y CB 1.085 39.348 38.460 -0.329 0.000 1.305 206 Y HN 0.405 nan 8.280 nan 0.000 0.502 207 G N -0.726 108.175 108.800 0.169 0.000 2.743 207 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.206 207 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.206 207 G C 0.871 175.853 174.900 0.137 0.000 1.115 207 G CA 0.248 45.418 45.100 0.117 0.000 0.782 207 G HN 0.740 nan 8.290 nan 0.000 0.524 208 Y N 0.421 120.764 120.300 0.071 0.000 2.523 208 Y HA 0.484 5.032 4.550 -0.003 0.000 0.279 208 Y C 0.575 176.455 175.900 -0.034 0.000 1.139 208 Y CA 0.204 58.312 58.100 0.015 0.000 1.296 208 Y CB -0.073 38.388 38.460 0.002 0.000 1.045 208 Y HN 0.015 nan 8.280 nan 0.000 0.538 209 T N -0.201 114.023 114.554 -0.550 0.000 2.900 209 T HA 0.270 4.618 4.350 -0.003 0.000 0.303 209 T C 0.734 175.297 174.700 -0.228 0.000 1.142 209 T CA -0.018 61.821 62.100 -0.435 0.000 1.007 209 T CB 1.450 69.872 68.868 -0.744 0.000 1.156 209 T HN 0.258 nan 8.240 nan 0.000 0.490 210 T N 0.623 115.100 114.554 -0.127 0.000 3.118 210 T HA 0.086 4.435 4.350 -0.003 0.000 0.260 210 T C 0.881 175.557 174.700 -0.040 0.000 1.139 210 T CA 0.267 62.329 62.100 -0.064 0.000 1.085 210 T CB -0.181 68.663 68.868 -0.041 0.000 0.934 210 T HN 0.539 nan 8.240 nan 0.000 0.518 211 Q N 2.412 122.175 119.800 -0.061 0.000 2.286 211 Q HA 0.201 4.539 4.340 -0.003 0.000 0.290 211 Q C -0.540 175.515 176.000 0.090 0.000 1.049 211 Q CA 0.172 55.976 55.803 0.002 0.000 0.923 211 Q CB 0.282 29.000 28.738 -0.034 0.000 1.183 211 Q HN 0.305 nan 8.270 nan 0.000 0.383 212 S N 4.626 120.362 115.700 0.061 0.000 2.523 212 S HA 0.347 4.815 4.470 -0.003 0.000 0.275 212 S C 0.170 174.795 174.600 0.042 0.000 1.281 212 S CA -0.653 57.573 58.200 0.044 0.000 1.050 212 S CB -0.040 63.175 63.200 0.026 0.000 0.937 212 S HN 0.652 nan 8.310 nan 0.000 0.492 213 I N 1.474 121.997 120.570 -0.077 0.000 2.754 213 I HA 0.226 4.395 4.170 -0.003 0.000 0.285 213 I C -1.982 174.116 176.117 -0.031 0.000 1.166 213 I CA -1.700 59.511 61.300 -0.149 0.000 1.417 213 I CB 0.001 37.611 38.000 -0.650 0.000 1.382 213 I HN 0.360 nan 8.210 nan 0.000 0.588 214 P HA -0.114 nan 4.420 nan 0.000 0.219 214 P C 0.319 177.627 177.300 0.015 0.000 1.146 214 P CA 1.310 64.442 63.100 0.052 0.000 0.808 214 P CB 0.044 31.790 31.700 0.077 0.000 0.779 215 D N -1.150 119.253 120.400 0.006 0.000 2.395 215 D HA 0.013 4.651 4.640 -0.003 0.000 0.226 215 D C 1.482 177.692 176.300 -0.151 0.000 1.146 215 D CA -0.015 53.954 54.000 -0.052 0.000 0.830 215 D CB 0.115 40.897 40.800 -0.031 0.000 0.958 215 D HN 0.245 nan 8.370 nan 0.000 0.501 216 K N 0.934 121.242 120.400 -0.154 0.000 2.074 216 K HA -0.166 4.152 4.320 -0.003 0.000 0.209 216 K C 1.604 178.093 176.600 -0.185 0.000 1.048 216 K CA 1.392 57.557 56.287 -0.204 0.000 0.926 216 K CB 0.158 32.614 32.500 -0.073 0.000 0.713 216 K HN -0.075 nan 8.250 nan 0.000 0.444 217 T N 0.760 115.261 114.554 -0.089 0.000 2.652 217 T HA -0.199 4.149 4.350 -0.003 0.000 0.267 217 T C 1.690 176.349 174.700 -0.068 0.000 1.039 217 T CA 1.774 63.842 62.100 -0.053 0.000 1.153 217 T CB -0.268 68.590 68.868 -0.016 0.000 0.863 217 T HN 0.464 nan 8.240 nan 0.000 0.428 218 E N 0.327 120.493 120.200 -0.057 0.000 2.038 218 E HA -0.147 4.201 4.350 -0.003 0.000 0.195 218 E C 2.080 178.633 176.600 -0.078 0.000 1.000 218 E CA 0.978 57.366 56.400 -0.020 0.000 0.803 218 E CB -0.164 29.570 29.700 0.055 0.000 0.750 218 E HN 0.209 nan 8.360 nan 0.000 0.448 219 L N 1.809 122.931 121.223 -0.168 0.000 2.131 219 L HA -0.170 4.169 4.340 -0.003 0.000 0.210 219 L C 2.249 178.958 176.870 -0.269 0.000 1.092 219 L CA 1.481 56.203 54.840 -0.196 0.000 0.759 219 L CB -0.814 40.917 42.059 -0.548 0.000 0.903 219 L HN 0.300 nan 8.230 nan 0.000 0.435 220 N N -0.726 117.756 118.700 -0.363 0.000 2.188 220 N HA -0.234 4.505 4.740 -0.003 0.000 0.184 220 N C 1.901 177.374 175.510 -0.062 0.000 1.018 220 N CA 0.978 53.960 53.050 -0.112 0.000 0.858 220 N CB 0.232 38.736 38.487 0.028 0.000 0.989 220 N HN 0.315 nan 8.380 nan 0.000 0.426 221 Q N 0.717 120.461 119.800 -0.094 0.000 2.079 221 Q HA -0.005 4.334 4.340 -0.003 0.000 0.200 221 Q C 2.050 177.930 176.000 -0.201 0.000 0.974 221 Q CA 1.089 56.825 55.803 -0.112 0.000 0.840 221 Q CB -0.219 28.475 28.738 -0.073 0.000 0.898 221 Q HN 0.159 nan 8.270 nan 0.000 0.430 222 V N 0.530 120.301 119.914 -0.238 0.000 2.343 222 V HA -0.259 3.859 4.120 -0.003 0.000 0.247 222 V C 2.209 178.090 176.094 -0.356 0.000 1.051 222 V CA 1.746 63.846 62.300 -0.334 0.000 1.036 222 V CB -1.185 30.453 31.823 -0.308 0.000 0.654 222 V HN 0.484 nan 8.190 nan 0.000 0.451 223 A N -0.395 122.239 122.820 -0.310 0.000 1.930 223 A HA -0.243 4.075 4.320 -0.003 0.000 0.217 223 A C 2.341 179.544 177.584 -0.634 0.000 1.175 223 A CA 2.049 53.842 52.037 -0.407 0.000 0.627 223 A CB -0.460 18.491 19.000 -0.082 0.000 0.815 223 A HN 0.512 nan 8.150 nan 0.000 0.443 224 K N -0.080 119.891 120.400 -0.716 0.000 2.063 224 K HA -0.127 4.191 4.320 -0.003 0.000 0.208 224 K C 2.186 178.570 176.600 -0.360 0.000 1.048 224 K CA 1.699 57.565 56.287 -0.700 0.000 0.928 224 K CB -0.155 32.126 32.500 -0.365 0.000 0.713 224 K HN 0.464 nan 8.250 nan 0.000 0.442 225 S N 0.413 115.947 115.700 -0.277 0.000 2.383 225 S HA -0.086 4.383 4.470 -0.003 0.000 0.227 225 S C 2.003 176.486 174.600 -0.195 0.000 1.026 225 S CA 1.005 59.089 58.200 -0.193 0.000 0.981 225 S CB -0.136 62.965 63.200 -0.164 0.000 0.818 225 S HN 0.494 nan 8.310 nan 0.000 0.472 226 A N 1.269 123.942 122.820 -0.245 0.000 1.898 226 A HA -0.021 4.297 4.320 -0.003 0.000 0.216 226 A C 2.324 179.806 177.584 -0.169 0.000 1.181 226 A CA 1.357 53.271 52.037 -0.204 0.000 0.620 226 A CB -0.873 17.980 19.000 -0.245 0.000 0.819 226 A HN 0.334 nan 8.150 nan 0.000 0.442 227 V N -0.133 119.662 119.914 -0.199 0.000 2.343 227 V HA -0.241 3.877 4.120 -0.003 0.000 0.247 227 V C 3.049 179.097 176.094 -0.077 0.000 1.051 227 V CA 1.897 64.122 62.300 -0.124 0.000 1.036 227 V CB -1.189 30.597 31.823 -0.063 0.000 0.654 227 V HN 0.615 nan 8.190 nan 0.000 0.451 228 A N 0.006 122.774 122.820 -0.087 0.000 1.902 228 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 228 A C 2.437 179.983 177.584 -0.062 0.000 1.181 228 A CA 2.107 54.112 52.037 -0.053 0.000 0.623 228 A CB -0.802 18.163 19.000 -0.058 0.000 0.818 228 A HN 0.564 nan 8.150 nan 0.000 0.443 229 A N -0.344 122.421 122.820 -0.092 0.000 1.877 229 A HA -0.084 4.235 4.320 -0.003 0.000 0.216 229 A C 2.240 179.767 177.584 -0.095 0.000 1.186 229 A CA 1.566 53.544 52.037 -0.099 0.000 0.620 229 A CB -0.679 18.244 19.000 -0.128 0.000 0.822 229 A HN 0.647 nan 8.150 nan 0.000 0.443 230 L N -0.476 120.685 121.223 -0.104 0.000 2.017 230 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 230 L C 2.523 179.366 176.870 -0.046 0.000 1.073 230 L CA 2.344 57.124 54.840 -0.101 0.000 0.745 230 L CB -0.283 41.657 42.059 -0.197 0.000 0.894 230 L HN 0.478 nan 8.230 nan 0.000 0.432 231 K N -0.347 120.042 120.400 -0.020 0.000 2.209 231 K HA -0.185 4.134 4.320 -0.003 0.000 0.204 231 K C 2.149 178.749 176.600 0.000 0.000 1.048 231 K CA 1.393 57.699 56.287 0.033 0.000 0.940 231 K CB -0.110 32.423 32.500 0.053 0.000 0.729 231 K HN 0.569 nan 8.250 nan 0.000 0.451 232 S N 0.555 116.232 115.700 -0.038 0.000 2.440 232 S HA -0.164 4.305 4.470 -0.003 0.000 0.238 232 S C 1.894 176.427 174.600 -0.113 0.000 1.010 232 S CA 0.841 59.005 58.200 -0.060 0.000 0.972 232 S CB -0.317 62.843 63.200 -0.067 0.000 0.774 232 S HN 0.348 nan 8.310 nan 0.000 0.501 233 L N -1.243 119.874 121.223 -0.177 0.000 2.022 233 L HA 0.115 4.454 4.340 -0.003 0.000 0.204 233 L C 1.583 178.125 176.870 -0.547 0.000 1.076 233 L CA 1.319 55.903 54.840 -0.427 0.000 0.749 233 L CB -0.112 41.607 42.059 -0.567 0.000 0.903 233 L HN 0.354 nan 8.230 nan 0.000 0.439 234 Y N -1.271 119.046 120.300 0.028 0.000 2.588 234 Y HA 0.348 4.896 4.550 -0.003 0.000 0.247 234 Y C 1.285 177.211 175.900 0.043 0.000 1.157 234 Y CA 0.135 58.255 58.100 0.033 0.000 1.215 234 Y CB 0.615 39.095 38.460 0.033 0.000 1.245 234 Y HN 0.257 nan 8.280 nan 0.000 0.534 235 G N 0.460 109.341 108.800 0.135 0.000 2.143 235 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.249 235 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.249 235 G C 0.205 175.191 174.900 0.144 0.000 0.981 235 G CA 0.359 45.528 45.100 0.115 0.000 0.665 235 G HN 0.241 nan 8.290 nan 0.000 0.528 236 T N 1.707 116.376 114.554 0.190 0.000 2.853 236 T HA 0.449 4.798 4.350 -0.003 0.000 0.298 236 T C 0.611 175.467 174.700 0.260 0.000 0.978 236 T CA 0.840 63.078 62.100 0.229 0.000 1.152 236 T CB 1.139 70.186 68.868 0.298 0.000 0.914 236 T HN 0.313 nan 8.240 nan 0.000 0.539 237 S N 2.665 118.507 115.700 0.238 0.000 2.462 237 S HA 0.523 4.992 4.470 -0.003 0.000 0.294 237 S C -0.972 173.816 174.600 0.313 0.000 1.144 237 S CA -0.642 57.705 58.200 0.244 0.000 1.088 237 S CB 0.401 63.686 63.200 0.142 0.000 1.009 237 S HN 0.530 nan 8.310 nan 0.000 0.484 238 Y N 1.528 121.896 120.300 0.114 0.000 2.468 238 Y HA 0.520 5.068 4.550 -0.003 0.000 0.342 238 Y C 0.251 176.234 175.900 0.139 0.000 1.021 238 Y CA -1.042 57.135 58.100 0.128 0.000 1.079 238 Y CB 1.366 39.917 38.460 0.152 0.000 1.226 238 Y HN 0.464 nan 8.280 nan 0.000 0.460 239 K N 1.932 122.451 120.400 0.199 0.000 2.139 239 K HA 0.593 4.911 4.320 -0.003 0.000 0.243 239 K C -1.599 175.117 176.600 0.194 0.000 0.983 239 K CA -0.644 55.707 56.287 0.107 0.000 0.890 239 K CB 1.479 33.960 32.500 -0.032 0.000 1.090 239 K HN 0.544 nan 8.250 nan 0.000 0.445 240 Y N -2.448 117.873 120.300 0.035 0.000 2.597 240 Y HA 0.838 5.386 4.550 -0.003 0.000 0.340 240 Y C -0.129 175.752 175.900 -0.032 0.000 1.097 240 Y CA -1.105 57.010 58.100 0.025 0.000 1.037 240 Y CB 1.620 40.132 38.460 0.088 0.000 1.305 240 Y HN 0.707 nan 8.280 nan 0.000 0.463 241 G N 0.328 109.098 108.800 -0.050 0.000 2.356 241 G HA2 0.419 4.377 3.960 -0.003 0.000 0.288 241 G HA3 0.419 4.377 3.960 -0.003 0.000 0.288 241 G C -1.337 172.950 174.900 -1.022 0.000 1.302 241 G CA -0.587 44.273 45.100 -0.401 0.000 0.887 241 G HN 1.348 nan 8.290 nan 0.000 0.521 242 S N -0.747 114.367 115.700 -0.977 0.000 2.585 242 S HA 0.472 4.941 4.470 -0.003 0.000 0.273 242 S C 1.700 176.047 174.600 -0.421 0.000 1.339 242 S CA 0.060 57.783 58.200 -0.795 0.000 1.028 242 S CB 0.985 63.950 63.200 -0.392 0.000 0.906 242 S HN 0.715 nan 8.310 nan 0.000 0.528 243 I N 1.518 121.903 120.570 -0.307 0.000 2.118 243 I HA -0.200 3.969 4.170 -0.003 0.000 0.241 243 I C 2.394 178.398 176.117 -0.189 0.000 1.070 243 I CA 1.704 62.873 61.300 -0.217 0.000 1.327 243 I CB -0.381 37.547 38.000 -0.120 0.000 1.034 243 I HN 0.729 nan 8.210 nan 0.000 0.405 244 I N 0.066 120.563 120.570 -0.121 0.000 2.394 244 I HA -0.269 3.900 4.170 -0.003 0.000 0.251 244 I C 2.279 178.342 176.117 -0.090 0.000 1.136 244 I CA 1.483 62.740 61.300 -0.072 0.000 1.425 244 I CB -0.004 37.974 38.000 -0.037 0.000 1.079 244 I HN 0.213 nan 8.210 nan 0.000 0.425 245 T N -0.420 114.058 114.554 -0.126 0.000 3.014 245 T HA -0.048 4.300 4.350 -0.003 0.000 0.263 245 T C 1.627 176.242 174.700 -0.142 0.000 1.078 245 T CA 1.646 63.675 62.100 -0.119 0.000 1.135 245 T CB 0.027 68.820 68.868 -0.125 0.000 0.895 245 T HN 0.393 nan 8.240 nan 0.000 0.480 246 T N 1.549 115.989 114.554 -0.191 0.000 2.953 246 T HA 0.155 4.504 4.350 -0.003 0.000 0.247 246 T C 1.799 176.370 174.700 -0.215 0.000 1.029 246 T CA 0.789 62.769 62.100 -0.200 0.000 1.144 246 T CB 0.028 68.760 68.868 -0.227 0.000 0.870 246 T HN 0.444 nan 8.240 nan 0.000 0.446 247 I N -1.470 118.913 120.570 -0.312 0.000 3.518 247 I HA 0.440 4.608 4.170 -0.003 0.000 0.260 247 I C -0.148 175.746 176.117 -0.373 0.000 1.148 247 I CA -0.355 60.663 61.300 -0.470 0.000 1.440 247 I CB 0.055 37.538 38.000 -0.861 0.000 1.485 247 I HN 0.277 nan 8.210 nan 0.000 0.456 248 Y N -1.252 119.020 120.300 -0.047 0.000 2.927 248 Y HA 0.405 4.953 4.550 -0.003 0.000 0.392 248 Y C -0.722 175.165 175.900 -0.020 0.000 1.159 248 Y CA -2.020 56.060 58.100 -0.033 0.000 1.220 248 Y CB -0.241 38.203 38.460 -0.027 0.000 1.506 248 Y HN 0.251 nan 8.280 nan 0.000 0.481 249 Q N 1.497 121.460 119.800 0.273 0.000 2.337 249 Q HA 0.642 4.980 4.340 -0.003 0.000 0.270 249 Q C -0.955 175.207 176.000 0.270 0.000 1.002 249 Q CA 0.360 56.275 55.803 0.185 0.000 0.888 249 Q CB 0.730 29.529 28.738 0.102 0.000 1.222 249 Q HN 1.017 nan 8.270 nan 0.000 0.400 250 A N 2.924 125.883 122.820 0.231 0.000 2.429 250 A HA 0.513 4.831 4.320 -0.003 0.000 0.289 250 A C -0.989 176.718 177.584 0.206 0.000 1.043 250 A CA -0.594 51.583 52.037 0.233 0.000 0.722 250 A CB 1.464 20.650 19.000 0.309 0.000 1.243 250 A HN 0.758 nan 8.150 nan 0.000 0.415 251 S N 1.080 116.878 115.700 0.164 0.000 2.593 251 S HA 0.732 5.200 4.470 -0.003 0.000 0.297 251 S C 0.869 175.559 174.600 0.150 0.000 1.112 251 S CA 0.144 58.436 58.200 0.154 0.000 1.043 251 S CB 1.451 64.688 63.200 0.062 0.000 1.054 251 S HN 2.632 nan 8.310 nan 0.000 0.516 252 G N 0.706 109.605 108.800 0.164 0.000 2.160 252 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.251 252 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.251 252 G C 0.437 175.543 174.900 0.343 0.000 1.008 252 G CA -0.201 45.067 45.100 0.280 0.000 0.724 252 G HN 1.367 nan 8.290 nan 0.000 0.514 253 G N -0.207 108.731 108.800 0.231 0.000 2.444 253 G HA2 0.600 4.558 3.960 -0.003 0.000 0.268 253 G HA3 0.600 4.558 3.960 -0.003 0.000 0.268 253 G C 1.229 176.048 174.900 -0.135 0.000 1.203 253 G CA 0.816 45.980 45.100 0.107 0.000 0.835 253 G HN 1.294 nan 8.290 nan 0.000 0.543 254 S N 1.992 117.312 115.700 -0.632 0.000 2.370 254 S HA -0.192 4.276 4.470 -0.003 0.000 0.226 254 S C 2.110 176.437 174.600 -0.455 0.000 1.033 254 S CA 1.247 58.735 58.200 -1.186 0.000 1.011 254 S CB -0.250 62.126 63.200 -1.375 0.000 0.852 254 S HN 0.315 nan 8.310 nan 0.000 0.457 255 I N 2.958 123.450 120.570 -0.130 0.000 2.546 255 I HA -0.036 4.133 4.170 -0.003 0.000 0.255 255 I C 1.787 177.913 176.117 0.015 0.000 1.163 255 I CA 0.791 62.073 61.300 -0.030 0.000 1.457 255 I CB -0.662 37.393 38.000 0.093 0.000 1.092 255 I HN 0.192 nan 8.210 nan 0.000 0.434 256 D N -1.116 119.365 120.400 0.134 0.000 2.149 256 D HA -0.217 4.422 4.640 -0.003 0.000 0.201 256 D C 1.859 178.347 176.300 0.314 0.000 0.972 256 D CA 0.756 54.974 54.000 0.363 0.000 0.835 256 D CB -0.313 40.833 40.800 0.577 0.000 0.966 256 D HN 0.444 nan 8.370 nan 0.000 0.476 257 W N 2.126 123.434 121.300 0.013 0.000 2.379 257 W HA -0.212 4.448 4.660 -0.001 0.000 0.307 257 W C 2.587 179.033 176.519 -0.121 0.000 1.200 257 W CA 2.644 59.980 57.345 -0.016 0.000 1.297 257 W CB -0.458 29.023 29.460 0.035 0.000 1.140 257 W HN -0.006 nan 8.180 nan 0.000 0.507 258 S N -0.703 114.760 115.700 -0.396 0.000 2.359 258 S HA -0.356 4.113 4.470 -0.003 0.000 0.224 258 S C 1.915 176.237 174.600 -0.463 0.000 1.035 258 S CA 1.441 59.181 58.200 -0.767 0.000 1.018 258 S CB -1.659 60.906 63.200 -1.058 0.000 0.876 258 S HN 0.483 nan 8.310 nan 0.000 0.448 259 Y N 3.285 123.391 120.300 -0.324 0.000 2.181 259 Y HA -0.059 4.490 4.550 -0.001 0.000 0.288 259 Y C 2.025 177.808 175.900 -0.195 0.000 1.146 259 Y CA 1.822 59.781 58.100 -0.234 0.000 1.164 259 Y CB -0.615 37.709 38.460 -0.228 0.000 0.982 259 Y HN 0.227 nan 8.280 nan 0.000 0.515 260 N N 0.181 118.826 118.700 -0.092 0.000 2.520 260 N HA -0.131 4.607 4.740 -0.003 0.000 0.185 260 N C 1.336 176.650 175.510 -0.327 0.000 1.068 260 N CA 0.887 53.862 53.050 -0.124 0.000 0.911 260 N CB -0.197 38.305 38.487 0.025 0.000 0.961 260 N HN 0.452 nan 8.380 nan 0.000 0.446 261 Q N -0.410 119.078 119.800 -0.519 0.000 2.403 261 Q HA 0.187 4.525 4.340 -0.003 0.000 0.203 261 Q C 0.797 176.586 176.000 -0.352 0.000 0.932 261 Q CA 0.549 56.035 55.803 -0.528 0.000 0.945 261 Q CB 0.077 28.288 28.738 -0.879 0.000 1.045 261 Q HN 0.341 nan 8.270 nan 0.000 0.511 262 G N -0.113 108.460 108.800 -0.378 0.000 2.179 262 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.220 262 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.220 262 G C 0.020 174.766 174.900 -0.258 0.000 0.990 262 G CA 0.015 44.924 45.100 -0.317 0.000 0.646 262 G HN 0.298 nan 8.290 nan 0.000 0.517 263 I N 1.957 122.385 120.570 -0.238 0.000 2.293 263 I HA 0.154 4.322 4.170 -0.003 0.000 0.299 263 I C 1.706 177.767 176.117 -0.094 0.000 1.153 263 I CA -0.034 61.228 61.300 -0.062 0.000 1.302 263 I CB 0.997 39.011 38.000 0.023 0.000 1.460 263 I HN 0.177 nan 8.210 nan 0.000 0.552 264 K N 5.265 125.565 120.400 -0.166 0.000 2.044 264 K HA -0.182 4.136 4.320 -0.003 0.000 0.210 264 K C 0.152 176.609 176.600 -0.238 0.000 1.049 264 K CA 1.653 57.774 56.287 -0.276 0.000 0.927 264 K CB 0.027 32.215 32.500 -0.521 0.000 0.713 264 K HN 0.445 nan 8.250 nan 0.000 0.443 265 Y N 1.429 121.827 120.300 0.165 0.000 2.636 265 Y HA 0.170 4.719 4.550 -0.003 0.000 0.334 265 Y C -0.477 175.533 175.900 0.184 0.000 1.286 265 Y CA -0.429 57.787 58.100 0.193 0.000 1.688 265 Y CB 0.482 39.171 38.460 0.383 0.000 1.662 265 Y HN -0.136 nan 8.280 nan 0.000 0.465 266 S N 3.363 119.053 115.700 -0.018 0.000 2.498 266 S HA 0.620 5.088 4.470 -0.003 0.000 0.324 266 S C -0.836 173.639 174.600 -0.208 0.000 1.071 266 S CA -0.571 57.684 58.200 0.091 0.000 1.113 266 S CB 0.202 63.452 63.200 0.083 0.000 0.976 266 S HN 0.299 nan 8.310 nan 0.000 0.462 267 F N 0.750 120.883 119.950 0.306 0.000 2.588 267 F HA 0.570 5.096 4.527 -0.003 0.000 0.314 267 F C 0.547 176.493 175.800 0.245 0.000 1.069 267 F CA -0.676 57.448 58.000 0.206 0.000 0.931 267 F CB 2.238 41.311 39.000 0.121 0.000 1.260 267 F HN 0.209 nan 8.300 nan 0.000 0.465 268 T N 2.261 117.028 114.554 0.355 0.000 2.848 268 T HA 0.536 4.884 4.350 -0.003 0.000 0.285 268 T C -1.234 173.625 174.700 0.266 0.000 0.995 268 T CA -0.461 61.848 62.100 0.348 0.000 0.970 268 T CB 0.621 69.627 68.868 0.229 0.000 0.976 268 T HN 0.203 nan 8.240 nan 0.000 0.441 269 F N 2.151 122.306 119.950 0.342 0.000 2.421 269 F HA 0.433 4.959 4.527 -0.003 0.000 0.337 269 F C 0.884 176.881 175.800 0.330 0.000 1.105 269 F CA -0.767 57.436 58.000 0.340 0.000 1.049 269 F CB 1.394 40.589 39.000 0.325 0.000 1.139 269 F HN 0.307 nan 8.300 nan 0.000 0.479 270 E N 4.261 124.745 120.200 0.473 0.000 2.141 270 E HA 0.260 4.608 4.350 -0.003 0.000 0.259 270 E C -0.646 176.141 176.600 0.312 0.000 0.883 270 E CA -0.590 55.995 56.400 0.310 0.000 0.744 270 E CB 1.774 31.539 29.700 0.107 0.000 1.150 270 E HN 0.337 nan 8.360 nan 0.000 0.420 271 L N 1.564 123.003 121.223 0.360 0.000 2.475 271 L HA 0.223 4.562 4.340 -0.003 0.000 0.212 271 L C 1.216 178.221 176.870 0.225 0.000 1.204 271 L CA 0.047 55.095 54.840 0.347 0.000 0.843 271 L CB -0.072 42.166 42.059 0.298 0.000 1.360 271 L HN 0.342 nan 8.230 nan 0.000 0.527 272 R N -0.014 120.617 120.500 0.218 0.000 2.784 272 R HA 0.120 4.458 4.340 -0.003 0.000 0.266 272 R C -0.324 176.078 176.300 0.170 0.000 1.044 272 R CA -0.154 56.040 56.100 0.156 0.000 1.151 272 R CB 0.190 30.576 30.300 0.143 0.000 1.037 272 R HN 0.714 nan 8.270 nan 0.000 0.478 273 D N -0.894 119.563 120.400 0.094 0.000 2.424 273 D HA 0.045 4.683 4.640 -0.003 0.000 0.239 273 D C 0.501 176.854 176.300 0.088 0.000 1.246 273 D CA -0.266 53.770 54.000 0.059 0.000 1.129 273 D CB -0.317 40.498 40.800 0.025 0.000 1.199 273 D HN 0.488 nan 8.370 nan 0.000 0.584 274 T N -5.022 109.525 114.554 -0.011 0.000 3.215 274 T HA 0.582 4.930 4.350 -0.003 0.000 0.271 274 T C 1.040 175.764 174.700 0.039 0.000 1.012 274 T CA 0.046 62.182 62.100 0.060 0.000 0.899 274 T CB -0.033 68.843 68.868 0.014 0.000 1.089 274 T HN 0.857 nan 8.240 nan 0.000 0.552 275 G N 1.779 110.456 108.800 -0.204 0.000 2.485 275 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.181 275 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.181 275 G C 0.914 175.597 174.900 -0.361 0.000 0.999 275 G CA 0.127 45.027 45.100 -0.333 0.000 0.721 275 G HN 0.443 nan 8.290 nan 0.000 0.486 276 R N -0.513 119.791 120.500 -0.327 0.000 2.080 276 R HA -0.043 4.295 4.340 -0.003 0.000 0.236 276 R C 1.867 177.812 176.300 -0.592 0.000 1.137 276 R CA 2.297 58.127 56.100 -0.450 0.000 0.943 276 R CB -0.210 29.787 30.300 -0.505 0.000 0.846 276 R HN 0.473 nan 8.270 nan 0.000 0.431 277 Y N -1.209 118.938 120.300 -0.255 0.000 2.483 277 Y HA 0.301 4.849 4.550 -0.003 0.000 0.258 277 Y C 1.535 177.199 175.900 -0.393 0.000 1.083 277 Y CA 0.406 58.361 58.100 -0.241 0.000 1.283 277 Y CB 0.375 38.744 38.460 -0.152 0.000 1.178 277 Y HN 0.440 nan 8.280 nan 0.000 0.515 278 G N 1.148 109.593 108.800 -0.592 0.000 2.596 278 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.304 278 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.304 278 G C 0.788 175.325 174.900 -0.605 0.000 1.189 278 G CA 0.833 45.158 45.100 -1.292 0.000 0.986 278 G HN 0.196 nan 8.290 nan 0.000 0.548 279 F N 0.969 120.860 119.950 -0.098 0.000 2.502 279 F HA 0.292 4.818 4.527 -0.003 0.000 0.298 279 F C 2.122 177.854 175.800 -0.113 0.000 1.111 279 F CA 0.855 58.857 58.000 0.003 0.000 1.445 279 F CB -0.131 38.872 39.000 0.004 0.000 1.081 279 F HN 0.140 nan 8.300 nan 0.000 0.558 280 L N 1.129 122.359 121.223 0.010 0.000 3.035 280 L HA 0.188 4.526 4.340 -0.003 0.000 0.232 280 L C 0.214 177.067 176.870 -0.029 0.000 1.341 280 L CA -0.276 54.525 54.840 -0.063 0.000 1.177 280 L CB -0.379 41.645 42.059 -0.060 0.000 1.555 280 L HN 0.053 nan 8.230 nan 0.000 0.473 281 L N 2.310 123.546 121.223 0.020 0.000 2.540 281 L HA 0.118 4.456 4.340 -0.003 0.000 0.276 281 L C -1.790 175.082 176.870 0.003 0.000 1.212 281 L CA -1.176 53.673 54.840 0.015 0.000 0.893 281 L CB 0.966 43.105 42.059 0.134 0.000 1.138 281 L HN 0.054 nan 8.230 nan 0.000 0.491 282 P HA 0.010 nan 4.420 nan 0.000 0.268 282 P C 0.078 177.362 177.300 -0.027 0.000 1.205 282 P CA -0.066 62.924 63.100 -0.183 0.000 0.771 282 P CB 0.837 32.292 31.700 -0.408 0.000 0.858 283 A N 2.663 125.484 122.820 0.001 0.000 2.024 283 A HA -0.185 4.134 4.320 -0.003 0.000 0.220 283 A C 1.970 179.443 177.584 -0.186 0.000 1.164 283 A CA 2.093 54.013 52.037 -0.195 0.000 0.643 283 A CB -1.526 17.358 19.000 -0.193 0.000 0.806 283 A HN 0.608 nan 8.150 nan 0.000 0.451 284 S N -0.843 114.777 115.700 -0.134 0.000 2.547 284 S HA -0.109 4.359 4.470 -0.003 0.000 0.235 284 S C 1.387 175.907 174.600 -0.134 0.000 0.980 284 S CA 1.074 59.200 58.200 -0.123 0.000 0.941 284 S CB -0.257 62.880 63.200 -0.106 0.000 0.763 284 S HN 0.733 nan 8.310 nan 0.000 0.532 285 Q N -0.115 119.606 119.800 -0.131 0.000 2.247 285 Q HA 0.371 4.709 4.340 -0.003 0.000 0.211 285 Q C 1.452 177.377 176.000 -0.125 0.000 0.861 285 Q CA -0.146 55.582 55.803 -0.124 0.000 0.949 285 Q CB -0.037 28.652 28.738 -0.081 0.000 1.115 285 Q HN 0.567 nan 8.270 nan 0.000 0.507 286 I N 0.809 121.288 120.570 -0.151 0.000 2.099 286 I HA -0.337 3.832 4.170 -0.003 0.000 0.239 286 I C 2.178 178.148 176.117 -0.245 0.000 1.066 286 I CA 1.595 62.791 61.300 -0.172 0.000 1.324 286 I CB -0.253 37.606 38.000 -0.235 0.000 1.037 286 I HN 0.213 nan 8.210 nan 0.000 0.401 287 I N 0.462 120.881 120.570 -0.252 0.000 2.179 287 I HA -0.201 3.968 4.170 -0.003 0.000 0.242 287 I C -0.388 175.502 176.117 -0.378 0.000 1.088 287 I CA 1.679 62.748 61.300 -0.384 0.000 1.357 287 I CB -1.656 36.240 38.000 -0.173 0.000 1.051 287 I HN 0.148 nan 8.210 nan 0.000 0.409 288 P HA -0.135 nan 4.420 nan 0.000 0.215 288 P C 1.659 178.904 177.300 -0.092 0.000 1.153 288 P CA 1.642 64.617 63.100 -0.208 0.000 0.853 288 P CB -0.092 31.338 31.700 -0.450 0.000 0.788 289 T N -0.607 113.871 114.554 -0.127 0.000 2.708 289 T HA -0.147 4.201 4.350 -0.003 0.000 0.266 289 T C 1.896 176.535 174.700 -0.102 0.000 1.037 289 T CA 1.713 63.788 62.100 -0.043 0.000 1.146 289 T CB -0.998 67.861 68.868 -0.015 0.000 0.865 289 T HN 0.041 nan 8.240 nan 0.000 0.435 290 A N 1.194 123.829 122.820 -0.308 0.000 1.933 290 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 290 A C 2.293 179.624 177.584 -0.421 0.000 1.175 290 A CA 1.490 53.265 52.037 -0.436 0.000 0.628 290 A CB -0.629 17.845 19.000 -0.875 0.000 0.814 290 A HN 0.533 nan 8.150 nan 0.000 0.444 291 Q N -0.435 119.029 119.800 -0.559 0.000 2.050 291 Q HA -0.224 4.115 4.340 -0.003 0.000 0.202 291 Q C 2.163 178.216 176.000 0.088 0.000 0.980 291 Q CA 1.763 57.436 55.803 -0.216 0.000 0.840 291 Q CB -0.217 28.486 28.738 -0.059 0.000 0.898 291 Q HN 0.966 nan 8.270 nan 0.000 0.424 292 E N -0.334 119.924 120.200 0.097 0.000 2.107 292 E HA -0.149 4.199 4.350 -0.003 0.000 0.191 292 E C 1.928 178.558 176.600 0.050 0.000 0.982 292 E CA 1.515 57.965 56.400 0.083 0.000 0.809 292 E CB -0.374 29.418 29.700 0.153 0.000 0.756 292 E HN 0.075 nan 8.360 nan 0.000 0.459 293 T N 0.264 114.866 114.554 0.080 0.000 2.788 293 T HA -0.198 4.150 4.350 -0.003 0.000 0.268 293 T C 1.242 176.021 174.700 0.132 0.000 1.044 293 T CA 1.340 63.460 62.100 0.033 0.000 1.139 293 T CB -0.619 68.278 68.868 0.050 0.000 0.867 293 T HN 0.544 nan 8.240 nan 0.000 0.454 294 W N 1.172 122.532 121.300 0.100 0.000 2.338 294 W HA -0.130 4.528 4.660 -0.003 0.000 0.304 294 W C 1.570 178.034 176.519 -0.092 0.000 1.212 294 W CA 0.733 58.052 57.345 -0.044 0.000 1.264 294 W CB -0.305 29.210 29.460 0.091 0.000 1.142 294 W HN 0.296 nan 8.180 nan 0.000 0.512 295 L N 0.659 121.758 121.223 -0.206 0.000 2.083 295 L HA -0.120 4.218 4.340 -0.003 0.000 0.209 295 L C 2.797 179.482 176.870 -0.308 0.000 1.083 295 L CA 1.468 56.105 54.840 -0.337 0.000 0.752 295 L CB -1.535 40.429 42.059 -0.159 0.000 0.899 295 L HN 0.071 nan 8.230 nan 0.000 0.433 296 G N -0.402 108.281 108.800 -0.196 0.000 2.402 296 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.216 296 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.216 296 G C 1.602 176.460 174.900 -0.069 0.000 1.162 296 G CA 0.695 45.743 45.100 -0.087 0.000 0.777 296 G HN 0.160 nan 8.290 nan 0.000 0.539 297 V N 0.798 120.593 119.914 -0.199 0.000 2.358 297 V HA -0.061 4.058 4.120 -0.003 0.000 0.246 297 V C 2.695 178.598 176.094 -0.318 0.000 1.047 297 V CA 1.213 63.420 62.300 -0.155 0.000 1.035 297 V CB -0.357 31.393 31.823 -0.121 0.000 0.658 297 V HN 0.343 nan 8.190 nan 0.000 0.452 298 L N -0.172 120.631 121.223 -0.699 0.000 2.042 298 L HA -0.225 4.113 4.340 -0.003 0.000 0.210 298 L C 2.589 179.249 176.870 -0.349 0.000 1.076 298 L CA 2.244 56.652 54.840 -0.720 0.000 0.749 298 L CB -0.550 40.881 42.059 -1.047 0.000 0.893 298 L HN 0.405 nan 8.230 nan 0.000 0.432 299 T N 0.304 114.683 114.554 -0.292 0.000 2.720 299 T HA -0.224 4.124 4.350 -0.003 0.000 0.268 299 T C 1.838 176.450 174.700 -0.147 0.000 1.037 299 T CA 1.775 63.760 62.100 -0.191 0.000 1.144 299 T CB -0.237 68.522 68.868 -0.181 0.000 0.864 299 T HN 0.293 nan 8.240 nan 0.000 0.444 300 I N 0.550 121.032 120.570 -0.146 0.000 2.252 300 I HA -0.158 4.011 4.170 -0.003 0.000 0.245 300 I C 2.537 178.613 176.117 -0.068 0.000 1.102 300 I CA 1.260 62.490 61.300 -0.117 0.000 1.385 300 I CB -0.391 37.556 38.000 -0.087 0.000 1.064 300 I HN 0.261 nan 8.210 nan 0.000 0.414 301 M N 0.081 119.642 119.600 -0.065 0.000 2.117 301 M HA -0.223 4.255 4.480 -0.003 0.000 0.262 301 M C 2.158 178.411 176.300 -0.077 0.000 1.065 301 M CA 1.826 57.097 55.300 -0.049 0.000 1.114 301 M CB -0.535 32.040 32.600 -0.042 0.000 1.361 301 M HN 0.197 nan 8.290 nan 0.000 0.408 302 E N -0.743 119.405 120.200 -0.086 0.000 2.110 302 E HA -0.253 4.095 4.350 -0.003 0.000 0.193 302 E C 1.833 178.385 176.600 -0.080 0.000 0.988 302 E CA 1.386 57.739 56.400 -0.077 0.000 0.804 302 E CB -0.301 29.354 29.700 -0.074 0.000 0.745 302 E HN 0.575 nan 8.360 nan 0.000 0.458 303 H N 0.076 119.043 119.070 -0.171 0.000 2.457 303 H HA -0.024 4.531 4.556 -0.003 0.000 0.294 303 H C 1.906 177.051 175.328 -0.304 0.000 1.064 303 H CA 1.731 57.663 56.048 -0.194 0.000 1.330 303 H CB 0.163 29.809 29.762 -0.194 0.000 1.395 303 H HN -0.030 nan 8.280 nan 0.000 0.541 304 T N -0.700 113.666 114.554 -0.315 0.000 2.857 304 T HA -0.092 4.256 4.350 -0.003 0.000 0.266 304 T C 2.147 176.742 174.700 -0.176 0.000 1.048 304 T CA 1.181 63.051 62.100 -0.383 0.000 1.139 304 T CB -0.278 68.457 68.868 -0.222 0.000 0.874 304 T HN 0.135 nan 8.240 nan 0.000 0.455 305 V N 2.303 122.139 119.914 -0.131 0.000 2.358 305 V HA -0.125 3.993 4.120 -0.003 0.000 0.246 305 V C 1.773 177.810 176.094 -0.095 0.000 1.047 305 V CA 1.577 63.826 62.300 -0.086 0.000 1.035 305 V CB -0.668 31.108 31.823 -0.077 0.000 0.658 305 V HN 0.448 nan 8.190 nan 0.000 0.452 306 N N 0.090 118.706 118.700 -0.140 0.000 2.449 306 N HA 0.047 4.786 4.740 -0.003 0.000 0.191 306 N C 0.248 175.664 175.510 -0.157 0.000 1.161 306 N CA 0.212 53.180 53.050 -0.137 0.000 0.863 306 N CB -0.004 38.396 38.487 -0.146 0.000 0.980 306 N HN 0.528 nan 8.380 nan 0.000 0.458 307 N N 0.000 118.605 118.700 -0.159 0.000 1.763 307 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 307 N CA 0.000 53.006 53.050 -0.074 0.000 0.885 307 N CB 0.000 38.402 38.487 -0.141 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667