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 3prc_1_M DATA FIRST_RESID 1 DATA SEQUENCE ADYQTIYTQI QARGPHITVS GEWGDNDRVG KPFYSYWLGK IGDAQIGPIY DATA SEQUENCE LGASGIAAFA FGSTAILIIL FNMAAEVHFD PLQFFRQFFW LGLYPPKAQY DATA SEQUENCE GMGIPPLHDG GWWLMAGLFM TLSLGSWWIR VYSRARALGL GTHIAWNFAA DATA SEQUENCE AIFFVLCIGC IHPTLVGSWS EGVPFGIWPH IDWLTAFSIR YGNFYYCPWH DATA SEQUENCE GFSIGFAYGC GLLFAAHGAT ILAVARFGGD REIEQITDRG TAVERAALFW DATA SEQUENCE RWTIGFNATI ESVHRWGWFF SLMVMVSASV GILLTGTFVD NWYLWCVKHG DATA SEQUENCE AAPDYPAYLP ATPDPASLPG APK 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 0.000 177.253 177.584 -0.551 0.000 1.274 1 A CA 0.000 51.783 52.037 -0.423 0.000 0.836 1 A CB 0.000 18.677 19.000 -0.538 0.000 0.831 2 D N 0.591 120.745 120.400 -0.410 0.000 2.380 2 D HA 0.437 5.077 4.640 0.000 0.000 0.230 2 D C 0.101 176.186 176.300 -0.358 0.000 1.154 2 D CA 0.019 53.818 54.000 -0.336 0.000 0.859 2 D CB 0.187 40.858 40.800 -0.216 0.000 1.045 2 D HN 0.386 nan 8.370 nan 0.000 0.495 3 Y N 1.678 121.929 120.300 -0.081 0.000 2.509 3 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 3 Y C 2.260 178.034 175.900 -0.211 0.000 1.133 3 Y CA 0.475 58.519 58.100 -0.094 0.000 1.283 3 Y CB 0.012 38.412 38.460 -0.099 0.000 1.001 3 Y HN 0.418 nan 8.280 nan 0.000 0.555 4 Q N -0.380 119.354 119.800 -0.110 0.000 2.226 4 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 4 Q C 2.243 178.179 176.000 -0.105 0.000 0.975 4 Q CA 1.860 57.569 55.803 -0.157 0.000 0.866 4 Q CB -0.867 27.791 28.738 -0.133 0.000 0.915 4 Q HN 0.645 nan 8.270 nan 0.000 0.440 5 T N -2.041 112.465 114.554 -0.080 0.000 2.951 5 T HA 0.001 4.351 4.350 0.000 0.000 0.268 5 T C 1.967 176.669 174.700 0.003 0.000 1.073 5 T CA 0.529 62.598 62.100 -0.050 0.000 1.134 5 T CB -0.160 68.668 68.868 -0.068 0.000 0.884 5 T HN 0.101 nan 8.240 nan 0.000 0.479 6 I N 0.091 120.697 120.570 0.061 0.000 2.235 6 I HA 0.162 4.332 4.170 0.000 0.000 0.241 6 I C 0.744 177.024 176.117 0.271 0.000 1.085 6 I CA 0.546 61.957 61.300 0.186 0.000 1.378 6 I CB -0.020 38.179 38.000 0.332 0.000 1.076 6 I HN 0.463 nan 8.210 nan 0.000 0.415 7 Y N -2.524 117.789 120.300 0.022 0.000 2.656 7 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 7 Y C -0.705 175.179 175.900 -0.027 0.000 1.179 7 Y CA -2.171 55.920 58.100 -0.014 0.000 1.050 7 Y CB -0.027 38.418 38.460 -0.024 0.000 1.308 7 Y HN -0.330 nan 8.280 nan 0.000 0.456 8 T N 3.192 117.634 114.554 -0.186 0.000 2.743 8 T HA 0.121 4.471 4.350 0.000 0.000 0.290 8 T C 0.804 175.310 174.700 -0.322 0.000 0.908 8 T CA -0.087 61.863 62.100 -0.249 0.000 1.092 8 T CB 0.565 69.354 68.868 -0.132 0.000 0.882 8 T HN 0.732 nan 8.240 nan 0.000 0.531 9 Q N 2.384 121.915 119.800 -0.449 0.000 2.050 9 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 9 Q C 0.314 176.256 176.000 -0.096 0.000 0.980 9 Q CA 1.103 56.727 55.803 -0.299 0.000 0.840 9 Q CB 0.043 28.623 28.738 -0.264 0.000 0.898 9 Q HN 0.654 nan 8.270 nan 0.000 0.424 10 I N 0.903 121.419 120.570 -0.089 0.000 2.410 10 I HA 0.172 4.342 4.170 0.000 0.000 0.286 10 I C -0.586 175.505 176.117 -0.042 0.000 1.009 10 I CA -0.465 60.812 61.300 -0.039 0.000 1.111 10 I CB 1.841 39.821 38.000 -0.033 0.000 1.262 10 I HN 0.012 nan 8.210 nan 0.000 0.443 11 Q N 4.182 123.973 119.800 -0.015 0.000 2.259 11 Q HA 0.687 5.027 4.340 0.000 0.000 0.249 11 Q C -0.337 175.659 176.000 -0.008 0.000 0.914 11 Q CA -0.669 55.123 55.803 -0.019 0.000 0.904 11 Q CB 2.124 30.858 28.738 -0.006 0.000 1.213 11 Q HN 0.770 nan 8.270 nan 0.000 0.428 12 A N 3.096 125.905 122.820 -0.018 0.000 2.305 12 A HA 0.615 4.936 4.320 0.000 0.000 0.322 12 A C -0.657 176.907 177.584 -0.033 0.000 1.187 12 A CA -0.709 51.314 52.037 -0.024 0.000 0.825 12 A CB 0.745 19.730 19.000 -0.024 0.000 1.164 12 A HN 0.544 nan 8.150 nan 0.000 0.498 13 R N 0.979 121.444 120.500 -0.059 0.000 2.562 13 R HA 0.760 5.100 4.340 0.000 0.000 0.298 13 R C -0.068 176.171 176.300 -0.102 0.000 0.961 13 R CA -0.209 55.818 56.100 -0.122 0.000 0.881 13 R CB 1.841 32.043 30.300 -0.163 0.000 1.159 13 R HN 1.065 nan 8.270 nan 0.000 0.450 14 G N 2.178 110.913 108.800 -0.108 0.000 2.660 14 G HA2 0.540 4.500 3.960 0.000 0.000 0.290 14 G HA3 0.540 4.500 3.960 0.000 0.000 0.290 14 G C -2.694 172.188 174.900 -0.031 0.000 1.432 14 G CA -0.791 44.276 45.100 -0.056 0.000 0.807 14 G HN 0.361 nan 8.290 nan 0.000 0.485 15 P HA 0.196 nan 4.420 nan 0.000 0.271 15 P C -0.320 177.060 177.300 0.132 0.000 1.216 15 P CA -0.158 62.988 63.100 0.076 0.000 0.776 15 P CB 0.596 32.326 31.700 0.050 0.000 0.881 16 H N 2.304 121.426 119.070 0.087 0.000 2.679 16 H HA 0.307 4.863 4.556 0.000 0.000 0.369 16 H C -0.576 174.784 175.328 0.052 0.000 1.178 16 H CA -0.404 55.709 56.048 0.108 0.000 1.419 16 H CB 0.513 30.372 29.762 0.162 0.000 1.458 16 H HN 0.286 nan 8.280 nan 0.000 0.605 17 I N 2.053 122.521 120.570 -0.169 0.000 2.412 17 I HA 0.160 4.330 4.170 0.000 0.000 0.296 17 I C -0.041 175.939 176.117 -0.229 0.000 0.987 17 I CA -0.469 60.707 61.300 -0.206 0.000 1.180 17 I CB 1.846 39.799 38.000 -0.078 0.000 1.340 17 I HN 0.573 nan 8.210 nan 0.000 0.455 18 T N 5.227 119.650 114.554 -0.218 0.000 2.840 18 T HA 0.372 4.722 4.350 0.000 0.000 0.287 18 T C -0.453 174.188 174.700 -0.098 0.000 0.991 18 T CA -0.409 61.611 62.100 -0.133 0.000 0.964 18 T CB 1.609 70.403 68.868 -0.123 0.000 0.954 18 T HN 0.134 nan 8.240 nan 0.000 0.438 19 V N 3.292 123.154 119.914 -0.087 0.000 2.383 19 V HA 0.379 4.499 4.120 0.000 0.000 0.275 19 V C 0.652 176.684 176.094 -0.103 0.000 1.036 19 V CA -0.523 61.723 62.300 -0.091 0.000 0.889 19 V CB 1.597 33.364 31.823 -0.094 0.000 0.985 19 V HN 0.932 nan 8.190 nan 0.000 0.459 20 S N 4.035 119.680 115.700 -0.092 0.000 2.531 20 S HA 0.515 4.985 4.470 0.000 0.000 0.279 20 S C 0.496 175.015 174.600 -0.136 0.000 1.305 20 S CA -0.010 58.133 58.200 -0.094 0.000 1.058 20 S CB 0.455 63.618 63.200 -0.062 0.000 0.899 20 S HN 0.990 nan 8.310 nan 0.000 0.493 21 G N 2.518 111.208 108.800 -0.184 0.000 2.488 21 G HA2 0.317 4.277 3.960 0.000 0.000 0.318 21 G HA3 0.317 4.277 3.960 0.000 0.000 0.318 21 G C 0.360 175.130 174.900 -0.217 0.000 1.188 21 G CA -0.504 44.424 45.100 -0.287 0.000 0.944 21 G HN 0.803 nan 8.290 nan 0.000 0.495 22 E N -0.979 119.068 120.200 -0.255 0.000 2.333 22 E HA -0.003 4.347 4.350 0.000 0.000 0.198 22 E C -0.101 176.621 176.600 0.203 0.000 1.007 22 E CA 0.997 57.393 56.400 -0.008 0.000 0.845 22 E CB 0.061 29.837 29.700 0.127 0.000 0.766 22 E HN 0.489 nan 8.360 nan 0.000 0.507 23 W N -3.322 117.962 121.300 -0.027 0.000 2.989 23 W HA 0.460 5.120 4.660 0.000 0.000 0.344 23 W C 0.260 176.804 176.519 0.042 0.000 1.233 23 W CA -0.396 56.955 57.345 0.010 0.000 1.187 23 W CB 0.128 29.601 29.460 0.021 0.000 1.443 23 W HN -0.046 nan 8.180 nan 0.000 0.573 24 G N 0.866 109.901 108.800 0.393 0.000 2.162 24 G HA2 -0.370 3.590 3.960 0.000 0.000 0.260 24 G HA3 -0.370 3.590 3.960 0.000 0.000 0.260 24 G C 0.436 175.517 174.900 0.303 0.000 0.976 24 G CA 0.652 46.020 45.100 0.446 0.000 0.655 24 G HN 0.624 nan 8.290 nan 0.000 0.533 25 D N 0.288 120.771 120.400 0.139 0.000 2.263 25 D HA -0.029 4.611 4.640 0.000 0.000 0.208 25 D C 2.156 178.520 176.300 0.107 0.000 0.971 25 D CA 0.888 54.940 54.000 0.087 0.000 0.867 25 D CB -0.084 40.735 40.800 0.031 0.000 0.929 25 D HN 0.416 nan 8.370 nan 0.000 0.492 26 N N 0.294 119.061 118.700 0.111 0.000 2.494 26 N HA -0.065 4.675 4.740 0.000 0.000 0.182 26 N C 0.396 175.945 175.510 0.065 0.000 1.076 26 N CA 0.492 53.590 53.050 0.079 0.000 0.908 26 N CB 0.157 38.684 38.487 0.067 0.000 0.967 26 N HN 0.249 nan 8.380 nan 0.000 0.449 27 D N -0.436 120.017 120.400 0.089 0.000 2.339 27 D HA 0.086 4.726 4.640 0.000 0.000 0.217 27 D C 0.060 176.361 176.300 0.000 0.000 1.050 27 D CA 0.095 54.083 54.000 -0.020 0.000 0.856 27 D CB 0.357 41.028 40.800 -0.215 0.000 0.922 27 D HN 0.000 nan 8.370 nan 0.000 0.518 28 R N 1.147 121.716 120.500 0.115 0.000 2.351 28 R HA 0.178 4.518 4.340 0.000 0.000 0.321 28 R C -0.746 175.589 176.300 0.058 0.000 1.182 28 R CA -0.096 56.076 56.100 0.119 0.000 1.011 28 R CB 0.555 30.933 30.300 0.131 0.000 1.048 28 R HN -0.021 nan 8.270 nan 0.000 0.490 29 V N 2.083 122.012 119.914 0.025 0.000 2.481 29 V HA 0.727 4.848 4.120 0.000 0.000 0.286 29 V C 0.848 176.951 176.094 0.015 0.000 1.042 29 V CA -0.336 61.968 62.300 0.007 0.000 0.928 29 V CB 1.372 33.181 31.823 -0.024 0.000 0.986 29 V HN 1.006 nan 8.190 nan 0.000 0.462 30 G N 3.525 112.334 108.800 0.014 0.000 2.406 30 G HA2 0.029 3.989 3.960 0.000 0.000 0.680 30 G HA3 0.029 3.989 3.960 0.000 0.000 0.680 30 G C -1.239 173.667 174.900 0.010 0.000 1.338 30 G CA -0.926 44.184 45.100 0.016 0.000 0.941 30 G HN 0.692 nan 8.290 nan 0.000 0.633 31 K N 1.057 121.467 120.400 0.016 0.000 2.235 31 K HA 0.567 4.887 4.320 0.000 0.000 0.266 31 K C -2.237 174.361 176.600 -0.003 0.000 0.980 31 K CA -1.905 54.378 56.287 -0.007 0.000 0.849 31 K CB 1.527 34.040 32.500 0.022 0.000 1.098 31 K HN 0.268 nan 8.250 nan 0.000 0.445 32 P HA -0.019 nan 4.420 nan 0.000 0.266 32 P C -0.965 176.240 177.300 -0.159 0.000 1.195 32 P CA 0.138 63.078 63.100 -0.267 0.000 0.768 32 P CB 0.221 31.672 31.700 -0.415 0.000 0.838 33 F N 0.778 120.497 119.950 -0.386 0.000 2.706 33 F HA 0.738 5.265 4.527 0.000 0.000 0.328 33 F C -1.606 173.853 175.800 -0.568 0.000 1.123 33 F CA -1.538 56.276 58.000 -0.310 0.000 0.978 33 F CB 0.945 39.911 39.000 -0.056 0.000 1.404 33 F HN 0.134 nan 8.300 nan 0.000 0.497 34 Y N 0.499 120.777 120.300 -0.038 0.000 2.338 34 Y HA 0.527 5.077 4.550 0.000 0.000 0.333 34 Y C -0.042 175.909 175.900 0.086 0.000 0.968 34 Y CA -1.014 57.039 58.100 -0.078 0.000 1.123 34 Y CB 1.901 40.371 38.460 0.017 0.000 1.165 34 Y HN 0.802 nan 8.280 nan 0.000 0.452 35 S N 2.776 118.530 115.700 0.089 0.000 2.475 35 S HA 0.124 4.594 4.470 0.000 0.000 0.281 35 S C 0.515 175.222 174.600 0.179 0.000 1.198 35 S CA -0.393 57.930 58.200 0.204 0.000 1.063 35 S CB 0.366 63.660 63.200 0.157 0.000 0.972 35 S HN 0.691 nan 8.310 nan 0.000 0.486 36 Y N 4.900 125.258 120.300 0.097 0.000 2.337 36 Y HA 0.087 4.637 4.550 0.000 0.000 0.293 36 Y C 1.197 176.964 175.900 -0.223 0.000 1.123 36 Y CA 1.161 59.230 58.100 -0.053 0.000 1.201 36 Y CB -0.176 38.238 38.460 -0.076 0.000 1.011 36 Y HN 0.834 nan 8.280 nan 0.000 0.545 37 W N -0.604 120.689 121.300 -0.010 0.000 2.453 37 W HA -0.063 4.597 4.660 0.000 0.000 0.289 37 W C 2.171 178.637 176.519 -0.089 0.000 1.215 37 W CA 0.978 58.269 57.345 -0.090 0.000 1.297 37 W CB -0.521 28.960 29.460 0.036 0.000 1.113 37 W HN 0.107 nan 8.180 nan 0.000 0.551 38 L N 0.579 121.860 121.223 0.097 0.000 2.079 38 L HA -0.017 4.323 4.340 0.000 0.000 0.210 38 L C 2.254 179.094 176.870 -0.050 0.000 1.081 38 L CA 2.451 57.317 54.840 0.043 0.000 0.752 38 L CB -1.340 40.745 42.059 0.044 0.000 0.896 38 L HN 0.017 nan 8.230 nan 0.000 0.433 39 G N -1.062 107.662 108.800 -0.127 0.000 2.498 39 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 39 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 39 G C 1.597 176.374 174.900 -0.205 0.000 1.119 39 G CA 0.457 45.465 45.100 -0.153 0.000 0.766 39 G HN 0.386 nan 8.290 nan 0.000 0.552 40 K N -0.056 120.173 120.400 -0.285 0.000 2.211 40 K HA -0.023 4.297 4.320 0.000 0.000 0.203 40 K C 1.524 178.111 176.600 -0.021 0.000 1.050 40 K CA 1.073 57.241 56.287 -0.199 0.000 0.945 40 K CB 0.039 32.361 32.500 -0.296 0.000 0.732 40 K HN 0.631 nan 8.250 nan 0.000 0.451 41 I N -4.484 116.078 120.570 -0.013 0.000 4.160 41 I HA 0.371 4.541 4.170 0.000 0.000 0.325 41 I C 0.209 176.330 176.117 0.005 0.000 1.455 41 I CA -0.612 60.702 61.300 0.024 0.000 1.142 41 I CB 1.552 39.584 38.000 0.052 0.000 1.262 41 I HN -0.066 nan 8.210 nan 0.000 0.483 42 G N -0.437 108.354 108.800 -0.014 0.000 2.488 42 G HA2 0.209 4.169 3.960 0.000 0.000 0.301 42 G HA3 0.209 4.169 3.960 0.000 0.000 0.301 42 G C -2.142 172.746 174.900 -0.020 0.000 1.339 42 G CA -0.677 44.417 45.100 -0.010 0.000 0.803 42 G HN 0.034 nan 8.290 nan 0.000 0.482 43 D N 0.163 120.554 120.400 -0.015 0.000 2.389 43 D HA 0.395 5.035 4.640 0.000 0.000 0.247 43 D C 1.340 177.624 176.300 -0.027 0.000 1.128 43 D CA 0.394 54.386 54.000 -0.012 0.000 0.884 43 D CB 1.770 42.564 40.800 -0.009 0.000 1.194 43 D HN 0.444 nan 8.370 nan 0.000 0.441 44 A N 3.968 126.791 122.820 0.004 0.000 2.123 44 A HA -0.090 4.230 4.320 0.000 0.000 0.214 44 A C 1.177 178.681 177.584 -0.133 0.000 1.152 44 A CA 0.391 52.431 52.037 0.004 0.000 0.728 44 A CB -0.087 18.982 19.000 0.115 0.000 0.814 44 A HN 0.705 nan 8.150 nan 0.000 0.464 45 Q N 0.695 120.380 119.800 -0.191 0.000 2.296 45 Q HA 0.430 4.770 4.340 0.000 0.000 0.263 45 Q C -1.178 174.513 176.000 -0.516 0.000 1.026 45 Q CA -0.082 55.361 55.803 -0.601 0.000 0.912 45 Q CB 0.251 28.762 28.738 -0.379 0.000 1.198 45 Q HN 0.522 nan 8.270 nan 0.000 0.407 46 I N 4.084 124.174 120.570 -0.799 0.000 2.392 46 I HA 0.532 4.702 4.170 0.000 0.000 0.295 46 I C 0.638 176.470 176.117 -0.473 0.000 0.985 46 I CA 0.064 60.996 61.300 -0.612 0.000 1.221 46 I CB 1.555 39.091 38.000 -0.773 0.000 1.366 46 I HN 0.957 nan 8.210 nan 0.000 0.467 47 G N 6.466 115.144 108.800 -0.203 0.000 2.829 47 G HA2 -0.126 3.834 3.960 0.000 0.000 0.628 47 G HA3 -0.126 3.834 3.960 0.000 0.000 0.628 47 G C -3.002 171.839 174.900 -0.098 0.000 1.412 47 G CA -1.144 43.901 45.100 -0.091 0.000 0.864 47 G HN 0.442 nan 8.290 nan 0.000 0.544 48 P HA 0.621 nan 4.420 nan 0.000 0.277 48 P C -0.061 177.264 177.300 0.042 0.000 1.276 48 P CA -0.523 62.586 63.100 0.015 0.000 0.788 48 P CB 0.743 32.466 31.700 0.039 0.000 1.114 49 I N -0.778 119.827 120.570 0.059 0.000 2.647 49 I HA 0.334 4.504 4.170 0.000 0.000 0.295 49 I C -0.965 175.222 176.117 0.117 0.000 1.078 49 I CA -1.365 59.990 61.300 0.091 0.000 1.048 49 I CB 1.615 39.666 38.000 0.085 0.000 1.239 49 I HN 0.209 nan 8.210 nan 0.000 0.421 50 Y N 6.907 127.213 120.300 0.010 0.000 2.359 50 Y HA 0.253 4.803 4.550 0.000 0.000 0.330 50 Y C -0.368 175.543 175.900 0.019 0.000 1.143 50 Y CA 0.122 58.223 58.100 0.002 0.000 1.318 50 Y CB 0.852 39.295 38.460 -0.028 0.000 1.234 50 Y HN 0.561 nan 8.280 nan 0.000 0.522 51 L N 4.278 125.165 121.223 -0.561 0.000 2.452 51 L HA 0.639 4.979 4.340 0.000 0.000 0.194 51 L C 1.036 177.475 176.870 -0.719 0.000 1.251 51 L CA 0.995 55.566 54.840 -0.449 0.000 2.559 51 L CB -1.063 40.824 42.059 -0.287 0.000 2.362 51 L HN 0.977 nan 8.230 nan 0.000 1.086 52 G N -2.298 106.165 108.800 -0.561 0.000 2.663 52 G HA2 0.148 4.108 3.960 0.000 0.000 0.686 52 G HA3 0.148 4.108 3.960 0.000 0.000 0.686 52 G C 0.345 175.201 174.900 -0.073 0.000 1.288 52 G CA 0.114 45.003 45.100 -0.350 0.000 0.836 52 G HN 0.738 nan 8.290 nan 0.000 0.584 53 A N 0.122 122.961 122.820 0.031 0.000 1.854 53 A HA 0.219 4.539 4.320 0.000 0.000 0.214 53 A C 2.870 180.511 177.584 0.096 0.000 1.192 53 A CA 3.144 55.213 52.037 0.053 0.000 0.611 53 A CB -0.971 18.066 19.000 0.061 0.000 0.832 53 A HN 2.363 nan 8.150 nan 0.000 0.442 54 S N -0.255 115.524 115.700 0.133 0.000 2.368 54 S HA 0.007 4.477 4.470 0.000 0.000 0.224 54 S C 2.073 176.790 174.600 0.196 0.000 1.029 54 S CA 1.364 59.665 58.200 0.168 0.000 0.988 54 S CB -1.250 62.045 63.200 0.158 0.000 0.838 54 S HN 0.689 nan 8.310 nan 0.000 0.462 55 G N 2.053 110.946 108.800 0.156 0.000 2.459 55 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 55 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 55 G C 1.419 176.550 174.900 0.384 0.000 1.183 55 G CA 1.049 46.306 45.100 0.262 0.000 0.776 55 G HN 0.548 nan 8.290 nan 0.000 0.552 56 I N 1.515 122.207 120.570 0.204 0.000 2.179 56 I HA -0.184 3.986 4.170 0.000 0.000 0.242 56 I C 3.320 179.518 176.117 0.135 0.000 1.088 56 I CA 1.024 62.420 61.300 0.160 0.000 1.357 56 I CB -0.254 37.769 38.000 0.038 0.000 1.051 56 I HN 0.246 nan 8.210 nan 0.000 0.409 57 A N 0.793 123.664 122.820 0.084 0.000 1.903 57 A HA -0.310 4.010 4.320 0.000 0.000 0.219 57 A C 2.544 180.161 177.584 0.055 0.000 1.191 57 A CA 2.413 54.427 52.037 -0.037 0.000 0.638 57 A CB -1.139 17.944 19.000 0.139 0.000 0.823 57 A HN 0.465 nan 8.150 nan 0.000 0.451 58 A N -1.584 121.435 122.820 0.332 0.000 1.908 58 A HA -0.080 4.240 4.320 0.000 0.000 0.218 58 A C 2.004 179.721 177.584 0.221 0.000 1.181 58 A CA 1.694 53.982 52.037 0.418 0.000 0.627 58 A CB -0.777 18.586 19.000 0.605 0.000 0.818 58 A HN 0.500 nan 8.150 nan 0.000 0.445 59 F N -0.086 119.976 119.950 0.187 0.000 2.293 59 F HA -0.023 4.504 4.527 0.000 0.000 0.300 59 F C 2.636 178.453 175.800 0.029 0.000 1.086 59 F CA 0.844 58.905 58.000 0.102 0.000 1.375 59 F CB -0.177 38.873 39.000 0.083 0.000 1.045 59 F HN 0.282 nan 8.300 nan 0.000 0.516 60 A N -0.009 122.859 122.820 0.079 0.000 1.840 60 A HA -0.116 4.204 4.320 0.000 0.000 0.214 60 A C 1.966 179.526 177.584 -0.040 0.000 1.198 60 A CA 1.343 53.331 52.037 -0.082 0.000 0.608 60 A CB -1.273 17.544 19.000 -0.304 0.000 0.839 60 A HN 0.244 nan 8.150 nan 0.000 0.443 61 F N 0.728 120.760 119.950 0.136 0.000 2.091 61 F HA -0.109 4.418 4.527 0.000 0.000 0.299 61 F C 2.698 178.558 175.800 0.100 0.000 1.103 61 F CA 0.941 59.057 58.000 0.193 0.000 1.228 61 F CB -1.357 37.781 39.000 0.229 0.000 0.984 61 F HN 0.263 nan 8.300 nan 0.000 0.477 62 G N -0.995 107.941 108.800 0.226 0.000 2.418 62 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 62 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 62 G C 1.840 176.746 174.900 0.010 0.000 1.158 62 G CA 1.135 46.272 45.100 0.061 0.000 0.771 62 G HN 0.389 nan 8.290 nan 0.000 0.545 63 S N 0.237 115.946 115.700 0.016 0.000 2.402 63 S HA -0.076 4.394 4.470 0.000 0.000 0.229 63 S C 2.513 177.084 174.600 -0.048 0.000 1.021 63 S CA 1.522 59.724 58.200 0.004 0.000 0.974 63 S CB -0.313 62.913 63.200 0.044 0.000 0.800 63 S HN 0.432 nan 8.310 nan 0.000 0.484 64 T N 2.457 116.957 114.554 -0.089 0.000 2.746 64 T HA -0.018 4.332 4.350 0.000 0.000 0.267 64 T C 2.177 176.744 174.700 -0.221 0.000 1.039 64 T CA 1.163 63.117 62.100 -0.244 0.000 1.142 64 T CB -0.461 68.099 68.868 -0.513 0.000 0.866 64 T HN 0.460 nan 8.240 nan 0.000 0.444 65 A N 1.187 123.952 122.820 -0.091 0.000 1.883 65 A HA -0.049 4.271 4.320 0.000 0.000 0.217 65 A C 2.258 179.744 177.584 -0.162 0.000 1.186 65 A CA 1.354 53.338 52.037 -0.089 0.000 0.624 65 A CB -0.816 18.164 19.000 -0.034 0.000 0.822 65 A HN 0.499 nan 8.150 nan 0.000 0.444 66 I N -0.179 120.330 120.570 -0.103 0.000 2.286 66 I HA -0.243 3.927 4.170 0.000 0.000 0.248 66 I C 2.300 178.389 176.117 -0.046 0.000 1.115 66 I CA 0.916 62.173 61.300 -0.071 0.000 1.392 66 I CB -0.227 37.762 38.000 -0.018 0.000 1.065 66 I HN 0.301 nan 8.210 nan 0.000 0.418 67 L N 0.095 121.285 121.223 -0.055 0.000 2.046 67 L HA -0.213 4.128 4.340 0.000 0.000 0.208 67 L C 2.485 179.333 176.870 -0.035 0.000 1.077 67 L CA 1.474 56.303 54.840 -0.019 0.000 0.747 67 L CB -0.586 41.430 42.059 -0.072 0.000 0.896 67 L HN 0.216 nan 8.230 nan 0.000 0.432 68 I N -0.116 120.370 120.570 -0.139 0.000 2.226 68 I HA -0.304 3.866 4.170 0.000 0.000 0.245 68 I C 2.435 178.468 176.117 -0.140 0.000 1.100 68 I CA 1.489 62.674 61.300 -0.193 0.000 1.374 68 I CB -0.282 37.639 38.000 -0.130 0.000 1.057 68 I HN 0.169 nan 8.210 nan 0.000 0.413 69 I N 0.536 121.015 120.570 -0.152 0.000 2.142 69 I HA -0.287 3.883 4.170 0.000 0.000 0.240 69 I C 2.446 178.562 176.117 -0.000 0.000 1.078 69 I CA 1.553 62.774 61.300 -0.131 0.000 1.343 69 I CB -0.302 37.568 38.000 -0.216 0.000 1.046 69 I HN 0.176 nan 8.210 nan 0.000 0.405 70 L N -0.794 120.467 121.223 0.063 0.000 2.201 70 L HA -0.178 4.162 4.340 0.000 0.000 0.212 70 L C 2.456 179.376 176.870 0.084 0.000 1.105 70 L CA 1.154 56.090 54.840 0.160 0.000 0.775 70 L CB -0.406 41.754 42.059 0.168 0.000 0.913 70 L HN 0.170 nan 8.230 nan 0.000 0.440 71 F N 0.594 120.502 119.950 -0.070 0.000 2.163 71 F HA -0.145 4.382 4.527 0.000 0.000 0.297 71 F C 2.490 178.232 175.800 -0.097 0.000 1.094 71 F CA 1.352 59.301 58.000 -0.085 0.000 1.290 71 F CB -0.141 38.749 39.000 -0.182 0.000 1.017 71 F HN 0.119 nan 8.300 nan 0.000 0.483 72 N N -0.207 118.512 118.700 0.033 0.000 2.244 72 N HA -0.155 4.585 4.740 0.000 0.000 0.183 72 N C 1.872 177.381 175.510 -0.002 0.000 1.016 72 N CA 1.329 54.368 53.050 -0.019 0.000 0.866 72 N CB -0.183 38.293 38.487 -0.019 0.000 0.980 72 N HN 0.337 nan 8.380 nan 0.000 0.430 73 M N 0.802 120.428 119.600 0.044 0.000 2.099 73 M HA -0.091 4.389 4.480 0.000 0.000 0.262 73 M C 2.423 178.811 176.300 0.147 0.000 1.067 73 M CA 1.313 56.671 55.300 0.096 0.000 1.124 73 M CB -0.246 32.440 32.600 0.143 0.000 1.353 73 M HN 0.102 nan 8.290 nan 0.000 0.410 74 A N 0.458 123.353 122.820 0.126 0.000 1.948 74 A HA -0.162 4.158 4.320 0.000 0.000 0.220 74 A C 2.339 179.452 177.584 -0.786 0.000 1.177 74 A CA 2.085 53.996 52.037 -0.210 0.000 0.636 74 A CB -1.074 17.649 19.000 -0.461 0.000 0.815 74 A HN 0.536 nan 8.150 nan 0.000 0.449 75 A N -0.808 121.509 122.820 -0.837 0.000 1.978 75 A HA -0.191 4.129 4.320 0.000 0.000 0.220 75 A C 1.988 179.308 177.584 -0.440 0.000 1.170 75 A CA 1.717 53.176 52.037 -0.962 0.000 0.636 75 A CB -0.460 18.354 19.000 -0.310 0.000 0.810 75 A HN 0.656 nan 8.150 nan 0.000 0.448 76 E N -0.312 119.771 120.200 -0.196 0.000 2.152 76 E HA -0.092 4.258 4.350 0.000 0.000 0.192 76 E C 1.305 177.897 176.600 -0.013 0.000 0.983 76 E CA 1.386 57.765 56.400 -0.035 0.000 0.818 76 E CB -0.012 29.713 29.700 0.042 0.000 0.758 76 E HN 0.570 nan 8.360 nan 0.000 0.467 77 V N -1.772 118.122 119.914 -0.032 0.000 3.331 77 V HA 0.118 4.238 4.120 0.000 0.000 0.332 77 V C 0.463 176.581 176.094 0.041 0.000 1.341 77 V CA 0.108 62.425 62.300 0.028 0.000 1.218 77 V CB -0.471 31.395 31.823 0.072 0.000 1.152 77 V HN 0.375 nan 8.190 nan 0.000 0.445 78 H N 0.722 119.670 119.070 -0.203 0.000 2.741 78 H HA -0.281 4.275 4.556 0.000 0.000 0.305 78 H C 0.380 175.686 175.328 -0.037 0.000 1.169 78 H CA 1.018 56.971 56.048 -0.158 0.000 1.144 78 H CB -1.326 28.437 29.762 0.001 0.000 1.397 78 H HN 0.746 nan 8.280 nan 0.000 0.409 79 F N -1.827 118.055 119.950 -0.114 0.000 3.006 79 F HA -0.257 4.270 4.527 0.000 0.000 0.289 79 F C 1.008 176.745 175.800 -0.105 0.000 0.772 79 F CA 1.454 59.341 58.000 -0.190 0.000 1.162 79 F CB -1.416 37.410 39.000 -0.290 0.000 1.382 79 F HN 0.365 nan 8.300 nan 0.000 0.406 80 D N 1.339 121.803 120.400 0.107 0.000 2.383 80 D HA 0.120 4.760 4.640 0.000 0.000 0.252 80 D C -1.424 174.913 176.300 0.062 0.000 1.166 80 D CA -1.463 52.597 54.000 0.100 0.000 0.879 80 D CB 1.455 42.325 40.800 0.118 0.000 1.164 80 D HN -0.025 nan 8.370 nan 0.000 0.462 81 P HA -0.056 nan 4.420 nan 0.000 0.217 81 P C 1.533 178.852 177.300 0.032 0.000 1.154 81 P CA 0.200 63.262 63.100 -0.063 0.000 0.841 81 P CB 0.343 32.048 31.700 0.009 0.000 0.788 82 L N -0.571 120.749 121.223 0.162 0.000 2.072 82 L HA -0.111 4.229 4.340 0.000 0.000 0.205 82 L C 2.178 179.162 176.870 0.189 0.000 1.079 82 L CA 1.926 56.915 54.840 0.248 0.000 0.752 82 L CB -1.155 41.006 42.059 0.170 0.000 0.906 82 L HN -0.159 nan 8.230 nan 0.000 0.436 83 Q N -1.257 118.618 119.800 0.124 0.000 2.167 83 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 83 Q C 2.138 178.192 176.000 0.089 0.000 0.970 83 Q CA 1.551 57.409 55.803 0.092 0.000 0.855 83 Q CB -0.622 28.159 28.738 0.072 0.000 0.911 83 Q HN 0.544 nan 8.270 nan 0.000 0.438 84 F N 0.394 120.305 119.950 -0.065 0.000 2.069 84 F HA -0.259 4.268 4.527 0.000 0.000 0.298 84 F C 1.721 177.508 175.800 -0.020 0.000 1.113 84 F CA 1.357 59.289 58.000 -0.112 0.000 1.214 84 F CB -0.313 38.492 39.000 -0.325 0.000 0.978 84 F HN -0.024 nan 8.300 nan 0.000 0.474 85 F N 0.610 120.682 119.950 0.204 0.000 2.134 85 F HA -0.140 4.387 4.527 0.000 0.000 0.299 85 F C 2.729 178.538 175.800 0.016 0.000 1.097 85 F CA 1.806 59.850 58.000 0.073 0.000 1.264 85 F CB -1.192 37.858 39.000 0.083 0.000 1.001 85 F HN -0.067 nan 8.300 nan 0.000 0.479 86 R N 0.599 121.223 120.500 0.207 0.000 2.081 86 R HA -0.164 4.176 4.340 0.000 0.000 0.235 86 R C 1.518 177.886 176.300 0.112 0.000 1.131 86 R CA 1.764 57.933 56.100 0.114 0.000 0.960 86 R CB -0.279 30.063 30.300 0.071 0.000 0.856 86 R HN 0.370 nan 8.270 nan 0.000 0.436 87 Q N -0.630 119.232 119.800 0.102 0.000 2.280 87 Q HA 0.002 4.342 4.340 0.000 0.000 0.201 87 Q C 1.174 177.355 176.000 0.301 0.000 0.890 87 Q CA -0.252 55.657 55.803 0.177 0.000 0.947 87 Q CB 0.197 28.973 28.738 0.063 0.000 1.081 87 Q HN 0.251 nan 8.270 nan 0.000 0.502 88 F N 0.922 120.872 119.950 0.001 0.000 2.087 88 F HA -0.303 4.224 4.527 0.000 0.000 0.299 88 F C 1.432 177.330 175.800 0.164 0.000 1.100 88 F CA 1.559 59.493 58.000 -0.111 0.000 1.226 88 F CB -0.059 38.873 39.000 -0.113 0.000 0.983 88 F HN 0.064 nan 8.300 nan 0.000 0.479 89 F N -0.513 119.423 119.950 -0.022 0.000 2.202 89 F HA -0.254 4.273 4.527 0.000 0.000 0.301 89 F C 2.275 177.831 175.800 -0.407 0.000 1.082 89 F CA 0.782 58.500 58.000 -0.470 0.000 1.313 89 F CB -1.482 36.997 39.000 -0.868 0.000 1.024 89 F HN 0.201 nan 8.300 nan 0.000 0.495 90 W N 0.215 121.638 121.300 0.205 0.000 2.905 90 W HA 0.149 4.809 4.660 0.000 0.000 0.251 90 W C 0.338 176.924 176.519 0.113 0.000 1.305 90 W CA 0.148 57.664 57.345 0.286 0.000 1.465 90 W CB -0.270 29.354 29.460 0.273 0.000 1.122 90 W HN -0.156 nan 8.180 nan 0.000 0.659 91 L N 0.211 121.505 121.223 0.117 0.000 2.375 91 L HA 0.649 4.989 4.340 0.000 0.000 0.271 91 L C 0.711 177.518 176.870 -0.106 0.000 1.107 91 L CA -0.092 54.751 54.840 0.005 0.000 0.806 91 L CB 0.622 42.592 42.059 -0.147 0.000 1.146 91 L HN -0.257 nan 8.230 nan 0.000 0.447 92 G N 1.831 110.591 108.800 -0.066 0.000 2.682 92 G HA2 0.564 4.524 3.960 0.000 0.000 0.290 92 G HA3 0.564 4.524 3.960 0.000 0.000 0.290 92 G C -2.222 172.559 174.900 -0.199 0.000 1.425 92 G CA -0.558 44.385 45.100 -0.262 0.000 0.807 92 G HN 0.327 nan 8.290 nan 0.000 0.482 93 L N 0.732 121.855 121.223 -0.166 0.000 2.316 93 L HA 0.720 5.060 4.340 0.000 0.000 0.280 93 L C -1.486 175.455 176.870 0.119 0.000 1.006 93 L CA -1.299 53.601 54.840 0.099 0.000 0.836 93 L CB 0.374 42.562 42.059 0.216 0.000 1.221 93 L HN 0.483 nan 8.230 nan 0.000 0.418 94 Y N 5.854 126.296 120.300 0.236 0.000 2.376 94 Y HA 0.657 5.207 4.550 0.000 0.000 0.325 94 Y C -1.945 173.916 175.900 -0.064 0.000 1.199 94 Y CA -2.079 56.054 58.100 0.054 0.000 1.206 94 Y CB 0.675 39.156 38.460 0.034 0.000 1.229 94 Y HN 0.523 nan 8.280 nan 0.000 0.480 95 P HA 0.113 nan 4.420 nan 0.000 0.275 95 P C -2.681 174.575 177.300 -0.072 0.000 1.266 95 P CA -1.711 61.061 63.100 -0.548 0.000 0.793 95 P CB -0.059 30.905 31.700 -1.227 0.000 1.074 96 P HA -0.077 nan 4.420 nan 0.000 0.257 96 P C 0.792 178.102 177.300 0.016 0.000 1.153 96 P CA 0.903 64.086 63.100 0.140 0.000 0.762 96 P CB -0.029 31.831 31.700 0.265 0.000 0.743 97 K N 2.199 122.601 120.400 0.003 0.000 2.243 97 K HA 0.112 4.432 4.320 0.000 0.000 0.201 97 K C 1.000 177.527 176.600 -0.122 0.000 1.051 97 K CA 0.453 56.709 56.287 -0.051 0.000 0.970 97 K CB 0.229 32.706 32.500 -0.038 0.000 0.755 97 K HN 0.484 nan 8.250 nan 0.000 0.465 98 A N 1.347 124.023 122.820 -0.241 0.000 2.279 98 A HA 0.201 4.521 4.320 0.000 0.000 0.303 98 A C -0.396 176.820 177.584 -0.613 0.000 1.108 98 A CA -0.335 51.431 52.037 -0.450 0.000 0.830 98 A CB 0.768 19.413 19.000 -0.591 0.000 1.106 98 A HN 0.029 nan 8.150 nan 0.000 0.493 99 Q N 0.656 120.192 119.800 -0.440 0.000 2.423 99 Q HA 0.350 4.690 4.340 0.000 0.000 0.235 99 Q C -1.340 174.493 176.000 -0.278 0.000 1.100 99 Q CA 0.461 56.104 55.803 -0.266 0.000 0.908 99 Q CB -0.225 28.433 28.738 -0.133 0.000 1.312 99 Q HN 0.621 nan 8.270 nan 0.000 0.497 100 Y N 2.101 122.440 120.300 0.064 0.000 2.468 100 Y HA 0.350 4.900 4.550 0.000 0.000 0.268 100 Y C 1.574 177.516 175.900 0.070 0.000 1.177 100 Y CA 0.166 58.310 58.100 0.073 0.000 1.265 100 Y CB 0.056 38.578 38.460 0.102 0.000 1.103 100 Y HN 0.810 nan 8.280 nan 0.000 0.522 101 G N 0.657 109.533 108.800 0.126 0.000 2.550 101 G HA2 -0.335 3.625 3.960 0.000 0.000 0.277 101 G HA3 -0.335 3.625 3.960 0.000 0.000 0.277 101 G C 0.809 175.738 174.900 0.048 0.000 1.190 101 G CA 0.379 45.510 45.100 0.051 0.000 0.971 101 G HN 0.074 nan 8.290 nan 0.000 0.559 102 M N 2.885 122.481 119.600 -0.007 0.000 2.505 102 M HA 0.245 4.725 4.480 0.000 0.000 0.230 102 M C 1.696 178.133 176.300 0.229 0.000 1.153 102 M CA 0.380 55.644 55.300 -0.060 0.000 0.997 102 M CB -0.746 31.763 32.600 -0.152 0.000 1.606 102 M HN 0.818 nan 8.290 nan 0.000 0.481 103 G N 1.145 110.092 108.800 0.244 0.000 2.380 103 G HA2 0.253 4.213 3.960 0.000 0.000 0.242 103 G HA3 0.253 4.213 3.960 0.000 0.000 0.242 103 G C 0.103 175.163 174.900 0.267 0.000 1.298 103 G CA -0.507 44.725 45.100 0.219 0.000 0.878 103 G HN 0.381 nan 8.290 nan 0.000 0.542 104 I N 4.659 125.307 120.570 0.130 0.000 2.664 104 I HA 0.028 4.198 4.170 0.000 0.000 0.284 104 I C -1.286 174.748 176.117 -0.138 0.000 1.154 104 I CA -1.064 60.237 61.300 0.001 0.000 1.402 104 I CB 0.687 38.655 38.000 -0.052 0.000 1.395 104 I HN 0.331 nan 8.210 nan 0.000 0.545 105 P HA 0.172 nan 4.420 nan 0.000 0.271 105 P C -2.464 174.606 177.300 -0.384 0.000 1.218 105 P CA -1.265 61.621 63.100 -0.356 0.000 0.780 105 P CB -0.255 31.416 31.700 -0.049 0.000 0.901 106 P HA 0.034 nan 4.420 nan 0.000 0.268 106 P C 1.307 178.398 177.300 -0.349 0.000 1.208 106 P CA -0.006 62.862 63.100 -0.387 0.000 0.777 106 P CB 0.861 32.286 31.700 -0.458 0.000 0.875 107 L N 1.236 122.294 121.223 -0.275 0.000 2.127 107 L HA -0.195 4.145 4.340 0.000 0.000 0.211 107 L C 2.606 179.444 176.870 -0.054 0.000 1.089 107 L CA 1.579 56.198 54.840 -0.368 0.000 0.757 107 L CB -0.874 40.911 42.059 -0.458 0.000 0.899 107 L HN 0.639 nan 8.230 nan 0.000 0.434 108 H N -2.258 116.862 119.070 0.082 0.000 2.535 108 H HA -0.037 4.519 4.556 0.000 0.000 0.273 108 H C 0.070 175.515 175.328 0.197 0.000 0.983 108 H CA 0.592 56.756 56.048 0.192 0.000 1.238 108 H CB 0.123 29.979 29.762 0.156 0.000 1.412 108 H HN 0.191 nan 8.280 nan 0.000 0.562 109 D N -0.485 119.699 120.400 -0.361 0.000 2.749 109 D HA 0.265 4.905 4.640 0.000 0.000 0.338 109 D C 0.967 177.314 176.300 0.079 0.000 1.236 109 D CA 0.359 54.319 54.000 -0.065 0.000 0.845 109 D CB -0.118 40.661 40.800 -0.035 0.000 1.080 109 D HN 0.598 nan 8.370 nan 0.000 0.497 110 G N 0.001 108.889 108.800 0.147 0.000 2.238 110 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 110 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 110 G C 1.352 176.364 174.900 0.186 0.000 0.996 110 G CA 0.260 45.504 45.100 0.240 0.000 0.632 110 G HN 0.555 nan 8.290 nan 0.000 0.503 111 G N 0.242 109.026 108.800 -0.027 0.000 2.529 111 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 111 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 111 G C 1.489 176.287 174.900 -0.169 0.000 1.177 111 G CA 1.650 46.632 45.100 -0.196 0.000 0.773 111 G HN 0.612 nan 8.290 nan 0.000 0.573 112 W N -0.752 120.589 121.300 0.068 0.000 2.374 112 W HA 0.049 4.709 4.660 0.000 0.000 0.288 112 W C 2.307 178.858 176.519 0.053 0.000 1.218 112 W CA 0.201 57.580 57.345 0.057 0.000 1.245 112 W CB -0.304 29.208 29.460 0.087 0.000 1.126 112 W HN 0.354 nan 8.180 nan 0.000 0.545 113 W N 0.302 121.736 121.300 0.223 0.000 2.355 113 W HA -0.232 4.428 4.660 0.000 0.000 0.309 113 W C 2.112 178.699 176.519 0.113 0.000 1.206 113 W CA 1.392 58.859 57.345 0.204 0.000 1.284 113 W CB -0.916 28.657 29.460 0.188 0.000 1.145 113 W HN -0.201 nan 8.180 nan 0.000 0.502 114 L N 0.727 121.808 121.223 -0.236 0.000 2.131 114 L HA -0.230 4.110 4.340 0.000 0.000 0.210 114 L C 2.364 178.976 176.870 -0.430 0.000 1.092 114 L CA 1.884 56.370 54.840 -0.589 0.000 0.759 114 L CB -1.086 40.678 42.059 -0.492 0.000 0.903 114 L HN 0.077 nan 8.230 nan 0.000 0.435 115 M N -1.373 118.108 119.600 -0.199 0.000 2.064 115 M HA -0.156 4.324 4.480 0.000 0.000 0.260 115 M C 2.355 178.675 176.300 0.033 0.000 1.073 115 M CA 1.828 57.107 55.300 -0.035 0.000 1.124 115 M CB -1.133 31.562 32.600 0.158 0.000 1.326 115 M HN 0.353 nan 8.290 nan 0.000 0.410 116 A N 0.347 123.151 122.820 -0.027 0.000 1.978 116 A HA -0.078 4.242 4.320 0.000 0.000 0.220 116 A C 2.336 179.806 177.584 -0.190 0.000 1.170 116 A CA 2.041 53.980 52.037 -0.163 0.000 0.636 116 A CB -1.437 17.248 19.000 -0.526 0.000 0.810 116 A HN 0.588 nan 8.150 nan 0.000 0.448 117 G N -0.415 108.217 108.800 -0.279 0.000 2.408 117 G HA2 -0.082 3.879 3.960 0.000 0.000 0.217 117 G HA3 -0.082 3.879 3.960 0.000 0.000 0.217 117 G C 1.444 176.186 174.900 -0.263 0.000 1.150 117 G CA 1.133 46.069 45.100 -0.273 0.000 0.776 117 G HN 0.488 nan 8.290 nan 0.000 0.542 118 L N -0.345 120.679 121.223 -0.333 0.000 2.027 118 L HA 0.232 4.572 4.340 0.000 0.000 0.206 118 L C 2.444 179.025 176.870 -0.481 0.000 1.074 118 L CA 1.410 56.004 54.840 -0.411 0.000 0.745 118 L CB -0.798 40.962 42.059 -0.500 0.000 0.898 118 L HN 0.170 nan 8.230 nan 0.000 0.433 119 F N -0.824 119.029 119.950 -0.162 0.000 2.186 119 F HA -0.188 4.339 4.527 0.000 0.000 0.299 119 F C 2.597 178.338 175.800 -0.098 0.000 1.090 119 F CA 1.737 59.665 58.000 -0.119 0.000 1.307 119 F CB -0.574 38.408 39.000 -0.030 0.000 1.019 119 F HN 0.134 nan 8.300 nan 0.000 0.489 120 M N -0.441 119.179 119.600 0.034 0.000 2.117 120 M HA -0.209 4.271 4.480 0.000 0.000 0.262 120 M C 2.005 178.288 176.300 -0.029 0.000 1.065 120 M CA 1.885 57.203 55.300 0.029 0.000 1.114 120 M CB -0.485 32.154 32.600 0.064 0.000 1.361 120 M HN 0.083 nan 8.290 nan 0.000 0.408 121 T N 1.927 116.415 114.554 -0.111 0.000 2.684 121 T HA -0.155 4.195 4.350 0.000 0.000 0.267 121 T C 1.788 176.387 174.700 -0.168 0.000 1.036 121 T CA 1.697 63.711 62.100 -0.143 0.000 1.148 121 T CB -0.479 68.276 68.868 -0.189 0.000 0.863 121 T HN 0.418 nan 8.240 nan 0.000 0.436 122 L N 0.806 121.846 121.223 -0.305 0.000 2.046 122 L HA -0.115 4.225 4.340 0.000 0.000 0.208 122 L C 2.891 179.648 176.870 -0.188 0.000 1.077 122 L CA 1.104 55.657 54.840 -0.479 0.000 0.747 122 L CB -0.807 40.551 42.059 -1.168 0.000 0.896 122 L HN 0.276 nan 8.230 nan 0.000 0.432 123 S N 0.278 115.987 115.700 0.015 0.000 2.365 123 S HA -0.169 4.301 4.470 0.000 0.000 0.225 123 S C 1.996 176.745 174.600 0.249 0.000 1.039 123 S CA 1.369 59.719 58.200 0.252 0.000 1.033 123 S CB -0.184 63.126 63.200 0.183 0.000 0.887 123 S HN 0.298 nan 8.310 nan 0.000 0.447 124 L N 0.573 121.885 121.223 0.148 0.000 2.056 124 L HA 0.028 4.368 4.340 0.000 0.000 0.207 124 L C 2.870 179.866 176.870 0.210 0.000 1.078 124 L CA 1.107 56.057 54.840 0.183 0.000 0.749 124 L CB -1.291 40.792 42.059 0.041 0.000 0.901 124 L HN 0.470 nan 8.230 nan 0.000 0.433 125 G N -0.171 108.689 108.800 0.100 0.000 2.529 125 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 125 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 125 G C 1.714 176.782 174.900 0.280 0.000 1.177 125 G CA 1.210 46.383 45.100 0.123 0.000 0.773 125 G HN 0.386 nan 8.290 nan 0.000 0.573 126 S N -0.643 115.243 115.700 0.309 0.000 2.368 126 S HA -0.127 4.343 4.470 0.000 0.000 0.225 126 S C 1.829 176.657 174.600 0.380 0.000 1.030 126 S CA 1.065 59.484 58.200 0.364 0.000 0.999 126 S CB -0.412 63.067 63.200 0.464 0.000 0.844 126 S HN 0.617 nan 8.310 nan 0.000 0.459 127 W N 0.503 121.981 121.300 0.296 0.000 2.363 127 W HA -0.145 4.515 4.660 0.000 0.000 0.296 127 W C 1.925 178.694 176.519 0.416 0.000 1.212 127 W CA 0.858 58.402 57.345 0.332 0.000 1.260 127 W CB -0.391 29.281 29.460 0.354 0.000 1.131 127 W HN 0.441 nan 8.180 nan 0.000 0.530 128 W N 1.284 122.795 121.300 0.352 0.000 2.355 128 W HA -0.219 4.441 4.660 0.000 0.000 0.309 128 W C 2.365 178.953 176.519 0.115 0.000 1.206 128 W CA 2.731 60.219 57.345 0.238 0.000 1.284 128 W CB -0.885 28.559 29.460 -0.026 0.000 1.145 128 W HN -0.266 nan 8.180 nan 0.000 0.502 129 I N 0.425 121.154 120.570 0.265 0.000 2.151 129 I HA -0.402 3.768 4.170 0.000 0.000 0.243 129 I C 2.697 178.797 176.117 -0.029 0.000 1.080 129 I CA 2.054 63.426 61.300 0.120 0.000 1.339 129 I CB -0.926 37.204 38.000 0.218 0.000 1.039 129 I HN 0.030 nan 8.210 nan 0.000 0.409 130 R N 0.969 121.415 120.500 -0.091 0.000 2.103 130 R HA -0.175 4.165 4.340 0.000 0.000 0.242 130 R C 2.212 178.324 176.300 -0.315 0.000 1.142 130 R CA 1.798 57.768 56.100 -0.216 0.000 0.960 130 R CB -0.237 29.763 30.300 -0.500 0.000 0.858 130 R HN 0.193 nan 8.270 nan 0.000 0.439 131 V N 0.140 119.813 119.914 -0.402 0.000 2.667 131 V HA -0.180 3.940 4.120 0.000 0.000 0.252 131 V C 1.778 177.664 176.094 -0.346 0.000 1.065 131 V CA 1.504 63.593 62.300 -0.352 0.000 1.083 131 V CB -0.496 31.181 31.823 -0.243 0.000 0.692 131 V HN 0.411 nan 8.190 nan 0.000 0.468 132 Y N 0.888 120.813 120.300 -0.625 0.000 2.201 132 Y HA -0.135 4.415 4.550 0.000 0.000 0.292 132 Y C 2.751 178.470 175.900 -0.302 0.000 1.119 132 Y CA 1.697 59.417 58.100 -0.633 0.000 1.127 132 Y CB -0.276 37.525 38.460 -1.098 0.000 1.019 132 Y HN 0.183 nan 8.280 nan 0.000 0.514 133 S N 0.983 116.636 115.700 -0.079 0.000 2.368 133 S HA -0.255 4.215 4.470 0.000 0.000 0.226 133 S C 1.984 176.469 174.600 -0.190 0.000 1.044 133 S CA 1.583 59.824 58.200 0.068 0.000 1.062 133 S CB -0.398 62.992 63.200 0.316 0.000 0.931 133 S HN 0.375 nan 8.310 nan 0.000 0.440 134 R N 1.202 121.526 120.500 -0.293 0.000 2.127 134 R HA 0.014 4.354 4.340 0.000 0.000 0.238 134 R C 2.433 178.485 176.300 -0.414 0.000 1.134 134 R CA 1.281 57.114 56.100 -0.444 0.000 0.975 134 R CB -1.137 28.927 30.300 -0.394 0.000 0.865 134 R HN 0.487 nan 8.270 nan 0.000 0.447 135 A N 1.065 123.672 122.820 -0.355 0.000 1.873 135 A HA -0.120 4.200 4.320 0.000 0.000 0.215 135 A C 2.186 179.576 177.584 -0.322 0.000 1.186 135 A CA 0.950 52.802 52.037 -0.308 0.000 0.616 135 A CB -0.247 18.573 19.000 -0.300 0.000 0.823 135 A HN 0.105 nan 8.150 nan 0.000 0.442 136 R N -0.305 119.976 120.500 -0.366 0.000 2.081 136 R HA -0.061 4.279 4.340 0.000 0.000 0.235 136 R C 2.428 178.541 176.300 -0.312 0.000 1.131 136 R CA 1.362 57.310 56.100 -0.253 0.000 0.960 136 R CB -1.101 29.121 30.300 -0.129 0.000 0.856 136 R HN 0.524 nan 8.270 nan 0.000 0.436 137 A N 1.054 123.466 122.820 -0.680 0.000 1.908 137 A HA -0.101 4.219 4.320 0.000 0.000 0.218 137 A C 2.132 179.390 177.584 -0.543 0.000 1.181 137 A CA 1.185 52.599 52.037 -1.040 0.000 0.627 137 A CB -0.431 17.604 19.000 -1.608 0.000 0.818 137 A HN 0.221 nan 8.150 nan 0.000 0.445 138 L N -1.183 119.784 121.223 -0.426 0.000 2.592 138 L HA 0.240 4.580 4.340 0.000 0.000 0.227 138 L C 1.390 178.140 176.870 -0.198 0.000 1.127 138 L CA 0.424 55.090 54.840 -0.290 0.000 0.884 138 L CB -0.061 41.837 42.059 -0.268 0.000 1.065 138 L HN 0.587 nan 8.230 nan 0.000 0.457 139 G N 0.818 109.507 108.800 -0.186 0.000 2.182 139 G HA2 -0.245 3.715 3.960 0.000 0.000 0.248 139 G HA3 -0.245 3.715 3.960 0.000 0.000 0.248 139 G C -0.136 174.703 174.900 -0.102 0.000 1.042 139 G CA -0.104 44.924 45.100 -0.119 0.000 0.775 139 G HN 0.227 nan 8.290 nan 0.000 0.501 140 L N -0.305 120.843 121.223 -0.124 0.000 2.322 140 L HA 0.796 5.136 4.340 0.000 0.000 0.269 140 L C 1.390 178.219 176.870 -0.069 0.000 1.012 140 L CA -0.799 53.988 54.840 -0.089 0.000 0.815 140 L CB 1.418 43.414 42.059 -0.106 0.000 1.295 140 L HN 0.219 nan 8.230 nan 0.000 0.438 141 G N -0.643 108.165 108.800 0.013 0.000 2.667 141 G HA2 0.294 4.254 3.960 0.000 0.000 0.250 141 G HA3 0.294 4.254 3.960 0.000 0.000 0.250 141 G C 0.503 175.397 174.900 -0.011 0.000 1.212 141 G CA 0.037 45.160 45.100 0.039 0.000 0.874 141 G HN 0.701 nan 8.290 nan 0.000 0.561 142 T N -2.716 111.776 114.554 -0.103 0.000 3.264 142 T HA 0.210 4.560 4.350 0.000 0.000 0.257 142 T C 1.139 175.854 174.700 0.025 0.000 0.976 142 T CA -0.125 61.922 62.100 -0.088 0.000 0.908 142 T CB -0.262 68.576 68.868 -0.050 0.000 1.082 142 T HN 0.519 nan 8.240 nan 0.000 0.567 143 H N 1.371 120.510 119.070 0.115 0.000 2.352 143 H HA 0.085 4.641 4.556 0.000 0.000 0.299 143 H C 1.958 177.568 175.328 0.469 0.000 1.097 143 H CA 1.892 58.044 56.048 0.173 0.000 1.311 143 H CB -0.341 29.317 29.762 -0.173 0.000 1.377 143 H HN 0.374 nan 8.280 nan 0.000 0.504 144 I N 0.302 121.112 120.570 0.399 0.000 2.226 144 I HA -0.278 3.892 4.170 0.000 0.000 0.245 144 I C 2.638 178.931 176.117 0.293 0.000 1.100 144 I CA 1.053 62.559 61.300 0.344 0.000 1.374 144 I CB -0.458 37.640 38.000 0.163 0.000 1.057 144 I HN 0.331 nan 8.210 nan 0.000 0.413 145 A N 0.065 122.939 122.820 0.090 0.000 1.972 145 A HA -0.219 4.101 4.320 0.000 0.000 0.219 145 A C 1.994 179.676 177.584 0.164 0.000 1.169 145 A CA 1.325 53.317 52.037 -0.076 0.000 0.635 145 A CB -1.013 17.713 19.000 -0.457 0.000 0.810 145 A HN 0.579 nan 8.150 nan 0.000 0.446 146 W N -0.538 121.108 121.300 0.577 0.000 2.476 146 W HA -0.020 4.641 4.660 0.000 0.000 0.281 146 W C 2.208 179.023 176.519 0.493 0.000 1.230 146 W CA 0.856 58.547 57.345 0.576 0.000 1.287 146 W CB -0.154 29.641 29.460 0.559 0.000 1.108 146 W HN 0.510 nan 8.180 nan 0.000 0.567 147 N N -0.259 118.827 118.700 0.644 0.000 2.188 147 N HA -0.219 4.521 4.740 0.000 0.000 0.184 147 N C 1.724 177.456 175.510 0.370 0.000 1.018 147 N CA 1.217 54.426 53.050 0.264 0.000 0.858 147 N CB -0.405 38.159 38.487 0.129 0.000 0.989 147 N HN -0.067 nan 8.380 nan 0.000 0.426 148 F N 1.463 121.588 119.950 0.292 0.000 2.146 148 F HA 0.139 4.666 4.527 0.000 0.000 0.298 148 F C 2.188 178.207 175.800 0.364 0.000 1.096 148 F CA 1.014 59.205 58.000 0.318 0.000 1.275 148 F CB -1.053 38.154 39.000 0.346 0.000 1.008 148 F HN 0.096 nan 8.300 nan 0.000 0.480 149 A N 0.540 123.628 122.820 0.447 0.000 1.927 149 A HA -0.188 4.132 4.320 0.000 0.000 0.220 149 A C 2.492 180.179 177.584 0.172 0.000 1.185 149 A CA 2.391 54.515 52.037 0.145 0.000 0.639 149 A CB -1.581 17.569 19.000 0.250 0.000 0.820 149 A HN 0.480 nan 8.150 nan 0.000 0.451 150 A N -0.559 122.410 122.820 0.250 0.000 1.933 150 A HA 0.197 4.517 4.320 0.000 0.000 0.218 150 A C 2.477 180.216 177.584 0.259 0.000 1.175 150 A CA 2.037 54.207 52.037 0.222 0.000 0.628 150 A CB -0.881 18.191 19.000 0.121 0.000 0.814 150 A HN 1.071 nan 8.150 nan 0.000 0.444 151 A N -0.042 122.928 122.820 0.250 0.000 1.872 151 A HA -0.002 4.318 4.320 0.000 0.000 0.214 151 A C 2.086 179.799 177.584 0.214 0.000 1.187 151 A CA 1.354 53.558 52.037 0.279 0.000 0.614 151 A CB -0.570 18.647 19.000 0.361 0.000 0.826 151 A HN 0.464 nan 8.150 nan 0.000 0.442 152 I N -1.705 118.906 120.570 0.069 0.000 2.208 152 I HA -0.244 3.926 4.170 0.000 0.000 0.245 152 I C 2.328 178.456 176.117 0.017 0.000 1.097 152 I CA 1.509 62.782 61.300 -0.045 0.000 1.363 152 I CB -0.330 37.529 38.000 -0.234 0.000 1.051 152 I HN 0.418 nan 8.210 nan 0.000 0.413 153 F N 1.179 121.111 119.950 -0.030 0.000 2.171 153 F HA -0.279 4.248 4.527 0.000 0.000 0.300 153 F C 2.208 178.027 175.800 0.032 0.000 1.090 153 F CA 1.229 59.221 58.000 -0.014 0.000 1.293 153 F CB -0.509 38.498 39.000 0.011 0.000 1.013 153 F HN 0.029 nan 8.300 nan 0.000 0.486 154 F N 0.513 120.413 119.950 -0.084 0.000 2.069 154 F HA -0.213 4.314 4.527 0.000 0.000 0.298 154 F C 2.228 177.921 175.800 -0.178 0.000 1.113 154 F CA 1.916 59.836 58.000 -0.133 0.000 1.214 154 F CB -1.159 37.842 39.000 0.002 0.000 0.978 154 F HN -0.167 nan 8.300 nan 0.000 0.474 155 V N 1.105 120.754 119.914 -0.440 0.000 2.324 155 V HA -0.337 3.783 4.120 0.000 0.000 0.250 155 V C 2.613 178.450 176.094 -0.428 0.000 1.060 155 V CA 2.122 64.140 62.300 -0.471 0.000 1.042 155 V CB -0.845 30.853 31.823 -0.209 0.000 0.650 155 V HN 0.414 nan 8.190 nan 0.000 0.450 156 L N -1.219 119.790 121.223 -0.358 0.000 2.083 156 L HA -0.202 4.138 4.340 0.000 0.000 0.209 156 L C 2.656 179.312 176.870 -0.357 0.000 1.083 156 L CA 1.385 56.042 54.840 -0.306 0.000 0.752 156 L CB -0.855 41.047 42.059 -0.262 0.000 0.899 156 L HN 0.384 nan 8.230 nan 0.000 0.433 157 C N 0.564 119.544 119.300 -0.533 0.000 2.413 157 C HA -0.166 4.294 4.460 0.000 0.000 0.276 157 C C 2.674 177.515 174.990 -0.249 0.000 1.236 157 C CA 1.107 59.878 59.018 -0.412 0.000 1.735 157 C CB -0.634 26.852 27.740 -0.423 0.000 2.031 157 C HN 0.605 nan 8.230 nan 0.000 0.474 158 I N -0.661 119.653 120.570 -0.427 0.000 3.059 158 I HA 0.174 4.344 4.170 0.000 0.000 0.270 158 I C 2.149 178.102 176.117 -0.274 0.000 1.238 158 I CA 1.630 62.711 61.300 -0.365 0.000 1.478 158 I CB -0.864 36.772 38.000 -0.607 0.000 1.097 158 I HN 0.240 nan 8.210 nan 0.000 0.455 159 G N 1.300 109.958 108.800 -0.237 0.000 2.417 159 G HA2 -0.115 3.845 3.960 0.000 0.000 0.212 159 G HA3 -0.115 3.845 3.960 0.000 0.000 0.212 159 G C 1.460 176.463 174.900 0.172 0.000 1.187 159 G CA 1.084 46.138 45.100 -0.077 0.000 0.804 159 G HN 0.662 nan 8.290 nan 0.000 0.534 160 C N -1.883 117.483 119.300 0.110 0.000 4.049 160 C HA 0.492 4.952 4.460 0.000 0.000 0.493 160 C C 2.421 177.440 174.990 0.048 0.000 1.535 160 C CA -0.244 58.922 59.018 0.247 0.000 2.218 160 C CB -0.623 27.342 27.740 0.376 0.000 3.323 160 C HN 0.247 nan 8.230 nan 0.000 0.654 161 I N 2.232 122.788 120.570 -0.023 0.000 2.202 161 I HA -0.178 3.992 4.170 0.000 0.000 0.242 161 I C 2.867 178.954 176.117 -0.050 0.000 1.091 161 I CA 2.517 63.783 61.300 -0.055 0.000 1.368 161 I CB -0.644 37.305 38.000 -0.085 0.000 1.058 161 I HN 0.510 nan 8.210 nan 0.000 0.410 162 H N 1.838 120.875 119.070 -0.055 0.000 2.321 162 H HA -0.094 4.462 4.556 0.000 0.000 0.300 162 H C -0.743 174.579 175.328 -0.011 0.000 1.087 162 H CA 1.805 57.850 56.048 -0.005 0.000 1.319 162 H CB -1.275 28.544 29.762 0.094 0.000 1.379 162 H HN 0.060 nan 8.280 nan 0.000 0.501 163 P HA -0.143 nan 4.420 nan 0.000 0.216 163 P C 1.476 178.484 177.300 -0.487 0.000 1.153 163 P CA 2.412 65.335 63.100 -0.294 0.000 0.858 163 P CB -0.115 31.582 31.700 -0.005 0.000 0.789 164 T N -0.403 113.863 114.554 -0.479 0.000 2.708 164 T HA -0.096 4.254 4.350 0.000 0.000 0.266 164 T C 1.785 176.293 174.700 -0.319 0.000 1.037 164 T CA 1.024 62.850 62.100 -0.457 0.000 1.146 164 T CB -0.970 67.706 68.868 -0.320 0.000 0.865 164 T HN 0.048 nan 8.240 nan 0.000 0.435 165 L N 1.330 122.391 121.223 -0.269 0.000 2.042 165 L HA -0.110 4.230 4.340 0.000 0.000 0.210 165 L C 2.623 179.338 176.870 -0.259 0.000 1.076 165 L CA 1.290 55.994 54.840 -0.227 0.000 0.749 165 L CB -0.598 41.347 42.059 -0.190 0.000 0.893 165 L HN 0.289 nan 8.230 nan 0.000 0.432 166 V N -3.921 115.795 119.914 -0.330 0.000 3.506 166 V HA 0.386 4.506 4.120 0.000 0.000 0.263 166 V C 1.266 177.232 176.094 -0.214 0.000 1.203 166 V CA 0.466 62.613 62.300 -0.256 0.000 1.133 166 V CB -0.178 31.498 31.823 -0.245 0.000 0.802 166 V HN 0.522 nan 8.190 nan 0.000 0.459 167 G N -0.003 108.635 108.800 -0.271 0.000 2.165 167 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 167 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 167 G C 0.066 174.824 174.900 -0.237 0.000 1.035 167 G CA 0.410 45.360 45.100 -0.250 0.000 0.744 167 G HN 1.324 nan 8.290 nan 0.000 0.501 168 S N -1.678 113.860 115.700 -0.270 0.000 2.614 168 S HA 0.519 4.989 4.470 0.000 0.000 0.275 168 S C 0.560 175.099 174.600 -0.101 0.000 1.161 168 S CA -0.213 57.896 58.200 -0.152 0.000 0.969 168 S CB 0.678 63.850 63.200 -0.047 0.000 1.059 168 S HN 0.367 nan 8.310 nan 0.000 0.482 169 W N 2.664 124.004 121.300 0.067 0.000 2.699 169 W HA 0.004 4.664 4.660 0.000 0.000 0.249 169 W C 2.440 178.937 176.519 -0.037 0.000 1.280 169 W CA 0.517 57.917 57.345 0.093 0.000 1.345 169 W CB 0.140 29.716 29.460 0.193 0.000 1.128 169 W HN 0.873 nan 8.180 nan 0.000 0.642 170 S N 0.039 115.850 115.700 0.186 0.000 2.537 170 S HA -0.158 4.312 4.470 0.000 0.000 0.240 170 S C 1.198 175.848 174.600 0.084 0.000 0.981 170 S CA 1.104 59.345 58.200 0.068 0.000 0.948 170 S CB -0.259 62.960 63.200 0.032 0.000 0.759 170 S HN 0.375 nan 8.310 nan 0.000 0.531 171 E N 0.813 121.118 120.200 0.175 0.000 2.481 171 E HA 0.219 4.569 4.350 0.000 0.000 0.198 171 E C 1.086 177.934 176.600 0.415 0.000 1.027 171 E CA 0.076 56.707 56.400 0.386 0.000 0.900 171 E CB 0.538 30.554 29.700 0.525 0.000 0.993 171 E HN 0.627 nan 8.360 nan 0.000 0.482 172 G N 1.078 109.916 108.800 0.063 0.000 2.621 172 G HA2 0.280 4.240 3.960 0.000 0.000 0.271 172 G HA3 0.280 4.240 3.960 0.000 0.000 0.271 172 G C 0.001 174.614 174.900 -0.478 0.000 1.236 172 G CA -0.464 44.580 45.100 -0.093 0.000 0.958 172 G HN -0.048 nan 8.290 nan 0.000 0.512 173 V N 2.115 121.663 119.914 -0.610 0.000 2.432 173 V HA 0.238 4.358 4.120 0.000 0.000 0.275 173 V C -1.807 174.017 176.094 -0.449 0.000 1.043 173 V CA -1.240 60.471 62.300 -0.981 0.000 0.925 173 V CB 1.374 32.518 31.823 -1.131 0.000 0.985 173 V HN 0.507 nan 8.190 nan 0.000 0.466 174 P HA 0.141 nan 4.420 nan 0.000 0.269 174 P C -0.812 176.342 177.300 -0.243 0.000 1.217 174 P CA 0.012 62.981 63.100 -0.218 0.000 0.783 174 P CB 0.307 31.876 31.700 -0.218 0.000 0.898 175 F N 0.939 120.866 119.950 -0.037 0.000 2.408 175 F HA 0.675 5.202 4.527 0.000 0.000 0.344 175 F C 1.187 176.854 175.800 -0.222 0.000 1.112 175 F CA 0.504 58.435 58.000 -0.115 0.000 1.096 175 F CB 1.330 40.290 39.000 -0.068 0.000 1.129 175 F HN 0.453 nan 8.300 nan 0.000 0.486 176 G N 2.704 111.446 108.800 -0.096 0.000 2.350 176 G HA2 0.141 4.101 3.960 0.000 0.000 0.305 176 G HA3 0.141 4.101 3.960 0.000 0.000 0.305 176 G C -0.112 174.643 174.900 -0.241 0.000 1.479 176 G CA -1.012 43.952 45.100 -0.227 0.000 0.949 176 G HN 0.305 nan 8.290 nan 0.000 0.651 177 I N -0.704 119.622 120.570 -0.407 0.000 2.094 177 I HA -0.013 4.157 4.170 0.000 0.000 0.234 177 I C 2.483 178.461 176.117 -0.232 0.000 1.063 177 I CA 1.624 62.623 61.300 -0.502 0.000 1.328 177 I CB -1.200 36.104 38.000 -1.160 0.000 1.058 177 I HN 0.762 nan 8.210 nan 0.000 0.400 178 W N 0.969 122.119 121.300 -0.251 0.000 2.436 178 W HA -0.072 4.588 4.660 0.000 0.000 0.284 178 W C -0.297 176.178 176.519 -0.073 0.000 1.225 178 W CA -0.122 57.096 57.345 -0.211 0.000 1.271 178 W CB -1.679 27.559 29.460 -0.371 0.000 1.114 178 W HN 0.160 nan 8.180 nan 0.000 0.559 179 P HA -0.238 nan 4.420 nan 0.000 0.217 179 P C 1.459 178.863 177.300 0.175 0.000 1.150 179 P CA 1.830 65.022 63.100 0.154 0.000 0.832 179 P CB -0.368 31.300 31.700 -0.054 0.000 0.787 180 H N -1.046 118.016 119.070 -0.013 0.000 2.521 180 H HA -0.010 4.546 4.556 0.000 0.000 0.286 180 H C 1.542 176.952 175.328 0.135 0.000 1.034 180 H CA 0.874 56.917 56.048 -0.009 0.000 1.278 180 H CB -0.747 28.942 29.762 -0.123 0.000 1.386 180 H HN 0.066 nan 8.280 nan 0.000 0.567 181 I N 1.772 122.253 120.570 -0.149 0.000 2.333 181 I HA -0.157 4.013 4.170 0.000 0.000 0.246 181 I C 1.642 177.778 176.117 0.032 0.000 1.106 181 I CA 0.781 62.004 61.300 -0.130 0.000 1.411 181 I CB -0.609 37.405 38.000 0.023 0.000 1.082 181 I HN 0.131 nan 8.210 nan 0.000 0.420 182 D N -0.231 120.230 120.400 0.102 0.000 2.178 182 D HA -0.241 4.399 4.640 0.000 0.000 0.201 182 D C 1.876 178.236 176.300 0.101 0.000 0.980 182 D CA 0.836 54.889 54.000 0.088 0.000 0.842 182 D CB -0.365 40.514 40.800 0.133 0.000 0.948 182 D HN 0.430 nan 8.370 nan 0.000 0.472 183 W N 1.926 123.221 121.300 -0.008 0.000 2.321 183 W HA -0.205 4.455 4.660 0.000 0.000 0.306 183 W C 1.923 178.417 176.519 -0.041 0.000 1.217 183 W CA 1.319 58.654 57.345 -0.016 0.000 1.257 183 W CB -0.446 28.987 29.460 -0.046 0.000 1.145 183 W HN -0.072 nan 8.180 nan 0.000 0.509 184 L N -0.276 120.902 121.223 -0.075 0.000 2.043 184 L HA -0.297 4.043 4.340 0.000 0.000 0.212 184 L C 2.375 179.030 176.870 -0.358 0.000 1.075 184 L CA 2.040 56.700 54.840 -0.301 0.000 0.752 184 L CB -1.431 40.578 42.059 -0.084 0.000 0.891 184 L HN -0.032 nan 8.230 nan 0.000 0.432 185 T N -0.596 113.829 114.554 -0.214 0.000 2.937 185 T HA 0.030 4.380 4.350 0.000 0.000 0.260 185 T C 2.047 176.623 174.700 -0.207 0.000 1.051 185 T CA 0.920 62.911 62.100 -0.181 0.000 1.141 185 T CB -0.085 68.723 68.868 -0.101 0.000 0.879 185 T HN 0.402 nan 8.240 nan 0.000 0.459 186 A N 0.941 123.638 122.820 -0.206 0.000 1.902 186 A HA -0.038 4.282 4.320 0.000 0.000 0.217 186 A C 1.979 179.393 177.584 -0.284 0.000 1.181 186 A CA 1.309 53.229 52.037 -0.195 0.000 0.623 186 A CB -0.894 18.036 19.000 -0.117 0.000 0.818 186 A HN 0.476 nan 8.150 nan 0.000 0.443 187 F N 0.244 119.795 119.950 -0.665 0.000 2.163 187 F HA -0.051 4.476 4.527 0.000 0.000 0.297 187 F C 2.795 178.285 175.800 -0.515 0.000 1.094 187 F CA 1.561 59.144 58.000 -0.696 0.000 1.290 187 F CB -0.258 37.939 39.000 -1.339 0.000 1.017 187 F HN 0.245 nan 8.300 nan 0.000 0.483 188 S N 0.456 115.881 115.700 -0.458 0.000 2.356 188 S HA -0.192 4.278 4.470 0.000 0.000 0.223 188 S C 2.182 176.695 174.600 -0.144 0.000 1.032 188 S CA 1.766 59.756 58.200 -0.349 0.000 1.005 188 S CB -0.610 62.395 63.200 -0.325 0.000 0.867 188 S HN 0.423 nan 8.310 nan 0.000 0.449 189 I N 1.176 121.640 120.570 -0.178 0.000 2.179 189 I HA -0.168 4.002 4.170 0.000 0.000 0.242 189 I C 2.799 178.803 176.117 -0.188 0.000 1.088 189 I CA 1.570 62.791 61.300 -0.132 0.000 1.357 189 I CB -0.367 37.556 38.000 -0.129 0.000 1.051 189 I HN 0.283 nan 8.210 nan 0.000 0.409 190 R N 0.887 121.180 120.500 -0.345 0.000 2.127 190 R HA -0.196 4.144 4.340 0.000 0.000 0.238 190 R C 1.130 177.045 176.300 -0.642 0.000 1.134 190 R CA 1.802 57.576 56.100 -0.544 0.000 0.975 190 R CB -0.596 29.238 30.300 -0.776 0.000 0.865 190 R HN 0.355 nan 8.270 nan 0.000 0.447 191 Y N -0.669 119.532 120.300 -0.166 0.000 2.658 191 Y HA 0.377 4.927 4.550 0.000 0.000 0.276 191 Y C 0.920 176.924 175.900 0.174 0.000 1.167 191 Y CA -0.394 57.685 58.100 -0.035 0.000 1.230 191 Y CB 0.470 38.920 38.460 -0.017 0.000 1.144 191 Y HN 0.296 nan 8.280 nan 0.000 0.529 192 G N 1.682 110.601 108.800 0.198 0.000 2.256 192 G HA2 -0.323 3.637 3.960 0.000 0.000 0.272 192 G HA3 -0.323 3.637 3.960 0.000 0.000 0.272 192 G C -0.201 174.929 174.900 0.382 0.000 1.076 192 G CA 0.227 45.480 45.100 0.254 0.000 0.882 192 G HN 0.559 nan 8.290 nan 0.000 0.497 193 N N -2.456 116.447 118.700 0.338 0.000 2.709 193 N HA -0.163 4.577 4.740 0.000 0.000 0.271 193 N C 0.343 176.116 175.510 0.437 0.000 1.552 193 N CA 0.684 53.949 53.050 0.359 0.000 1.241 193 N CB -1.370 37.370 38.487 0.422 0.000 0.840 193 N HN 0.345 nan 8.380 nan 0.000 0.480 194 F N 2.880 122.780 119.950 -0.082 0.000 2.641 194 F HA 0.041 4.568 4.527 0.000 0.000 0.298 194 F C 1.525 177.079 175.800 -0.409 0.000 1.146 194 F CA 0.560 58.342 58.000 -0.363 0.000 1.464 194 F CB -0.241 38.349 39.000 -0.683 0.000 1.101 194 F HN 0.605 nan 8.300 nan 0.000 0.585 195 Y N -2.288 118.060 120.300 0.079 0.000 2.421 195 Y HA -0.203 4.347 4.550 0.000 0.000 0.292 195 Y C 1.513 177.299 175.900 -0.188 0.000 1.136 195 Y CA 1.110 59.221 58.100 0.018 0.000 1.255 195 Y CB -0.969 37.482 38.460 -0.015 0.000 0.991 195 Y HN 0.055 nan 8.280 nan 0.000 0.552 196 Y N -2.115 118.316 120.300 0.218 0.000 2.493 196 Y HA 0.184 4.734 4.550 0.000 0.000 0.275 196 Y C 0.643 176.559 175.900 0.026 0.000 1.183 196 Y CA -0.908 57.322 58.100 0.217 0.000 1.258 196 Y CB 0.186 38.890 38.460 0.408 0.000 1.108 196 Y HN -0.054 nan 8.280 nan 0.000 0.521 197 C N 2.764 121.844 119.300 -0.367 0.000 2.303 197 C HA 0.273 4.734 4.460 0.000 0.000 0.341 197 C C -0.994 173.575 174.990 -0.702 0.000 1.244 197 C CA -2.304 56.041 59.018 -1.123 0.000 1.765 197 C CB 0.355 26.940 27.740 -1.926 0.000 2.379 197 C HN 0.284 nan 8.230 nan 0.000 0.530 198 P HA -0.102 nan 4.420 nan 0.000 0.216 198 P C 1.426 178.246 177.300 -0.800 0.000 1.150 198 P CA 1.762 64.400 63.100 -0.770 0.000 0.843 198 P CB -0.037 31.089 31.700 -0.957 0.000 0.787 199 W N -1.742 119.438 121.300 -0.200 0.000 2.518 199 W HA -0.047 4.613 4.660 0.000 0.000 0.273 199 W C 2.329 178.811 176.519 -0.063 0.000 1.247 199 W CA 0.806 58.179 57.345 0.047 0.000 1.288 199 W CB -1.228 28.212 29.460 -0.034 0.000 1.107 199 W HN 0.256 nan 8.180 nan 0.000 0.586 200 H N 0.131 119.054 119.070 -0.246 0.000 2.321 200 H HA -0.120 4.436 4.556 0.000 0.000 0.300 200 H C 2.291 177.474 175.328 -0.242 0.000 1.087 200 H CA 1.938 57.841 56.048 -0.243 0.000 1.319 200 H CB -0.294 29.247 29.762 -0.367 0.000 1.379 200 H HN 0.061 nan 8.280 nan 0.000 0.501 201 G N 0.133 108.732 108.800 -0.334 0.000 2.446 201 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 201 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 201 G C 1.436 176.039 174.900 -0.496 0.000 1.168 201 G CA 0.693 45.518 45.100 -0.458 0.000 0.771 201 G HN 0.295 nan 8.290 nan 0.000 0.551 202 F N 1.343 121.096 119.950 -0.329 0.000 2.046 202 F HA -0.095 4.432 4.527 0.000 0.000 0.297 202 F C 3.147 178.835 175.800 -0.186 0.000 1.123 202 F CA 1.442 59.279 58.000 -0.271 0.000 1.199 202 F CB -0.957 37.959 39.000 -0.141 0.000 0.972 202 F HN 0.191 nan 8.300 nan 0.000 0.474 203 S N 0.164 115.919 115.700 0.091 0.000 2.365 203 S HA -0.212 4.258 4.470 0.000 0.000 0.225 203 S C 2.156 176.666 174.600 -0.151 0.000 1.039 203 S CA 1.666 59.873 58.200 0.012 0.000 1.033 203 S CB -0.571 62.587 63.200 -0.069 0.000 0.887 203 S HN 0.305 nan 8.310 nan 0.000 0.447 204 I N 0.938 121.296 120.570 -0.353 0.000 2.315 204 I HA -0.067 4.103 4.170 0.000 0.000 0.248 204 I C 2.661 178.455 176.117 -0.538 0.000 1.117 204 I CA 0.929 61.894 61.300 -0.559 0.000 1.404 204 I CB -0.904 36.659 38.000 -0.729 0.000 1.071 204 I HN 0.420 nan 8.210 nan 0.000 0.419 205 G N 1.201 109.744 108.800 -0.428 0.000 2.491 205 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 205 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 205 G C 1.445 176.133 174.900 -0.353 0.000 1.180 205 G CA 0.866 45.730 45.100 -0.393 0.000 0.774 205 G HN 0.236 nan 8.290 nan 0.000 0.562 206 F N 1.674 121.527 119.950 -0.160 0.000 2.234 206 F HA 0.185 4.712 4.527 0.000 0.000 0.299 206 F C 2.952 178.758 175.800 0.009 0.000 1.087 206 F CA 0.556 58.444 58.000 -0.187 0.000 1.340 206 F CB -0.453 38.348 39.000 -0.332 0.000 1.031 206 F HN 0.258 nan 8.300 nan 0.000 0.500 207 A N -0.543 122.338 122.820 0.102 0.000 1.873 207 A HA -0.170 4.150 4.320 0.000 0.000 0.215 207 A C 2.014 179.755 177.584 0.262 0.000 1.186 207 A CA 1.234 53.347 52.037 0.126 0.000 0.616 207 A CB -1.260 17.741 19.000 0.002 0.000 0.823 207 A HN 0.314 nan 8.150 nan 0.000 0.442 208 Y N 0.350 120.691 120.300 0.067 0.000 2.151 208 Y HA -0.160 4.390 4.550 0.000 0.000 0.284 208 Y C 2.820 178.799 175.900 0.132 0.000 1.166 208 Y CA 0.555 58.699 58.100 0.073 0.000 1.163 208 Y CB -1.482 36.993 38.460 0.025 0.000 0.974 208 Y HN 0.315 nan 8.280 nan 0.000 0.511 209 G N -1.453 107.571 108.800 0.373 0.000 2.432 209 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 209 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 209 G C 1.878 177.027 174.900 0.414 0.000 1.135 209 G CA 1.135 46.512 45.100 0.460 0.000 0.767 209 G HN 0.464 nan 8.290 nan 0.000 0.550 210 C N 0.754 120.299 119.300 0.409 0.000 2.429 210 C HA 0.084 4.544 4.460 0.000 0.000 0.277 210 C C 3.236 178.379 174.990 0.255 0.000 1.262 210 C CA 0.699 59.896 59.018 0.299 0.000 1.733 210 C CB -1.074 26.830 27.740 0.274 0.000 2.010 210 C HN 0.503 nan 8.230 nan 0.000 0.483 211 G N 0.152 109.098 108.800 0.244 0.000 2.433 211 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 211 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 211 G C 1.610 176.607 174.900 0.160 0.000 1.186 211 G CA 0.845 46.063 45.100 0.197 0.000 0.779 211 G HN 0.537 nan 8.290 nan 0.000 0.543 212 L N -0.188 121.117 121.223 0.136 0.000 1.989 212 L HA -0.029 4.311 4.340 0.000 0.000 0.211 212 L C 2.881 179.785 176.870 0.056 0.000 1.071 212 L CA 1.227 56.118 54.840 0.086 0.000 0.749 212 L CB -0.187 41.915 42.059 0.072 0.000 0.890 212 L HN 0.218 nan 8.230 nan 0.000 0.431 213 L N -1.663 119.572 121.223 0.019 0.000 2.093 213 L HA -0.230 4.110 4.340 0.000 0.000 0.208 213 L C 2.417 179.332 176.870 0.076 0.000 1.085 213 L CA 0.937 55.725 54.840 -0.087 0.000 0.755 213 L CB -0.355 41.568 42.059 -0.227 0.000 0.904 213 L HN 0.304 nan 8.230 nan 0.000 0.435 214 F N 0.415 120.390 119.950 0.041 0.000 2.293 214 F HA -0.021 4.506 4.527 0.000 0.000 0.297 214 F C 2.398 178.241 175.800 0.071 0.000 1.089 214 F CA 0.618 58.671 58.000 0.088 0.000 1.377 214 F CB -0.658 38.403 39.000 0.102 0.000 1.051 214 F HN 0.001 nan 8.300 nan 0.000 0.511 215 A N 0.297 123.279 122.820 0.268 0.000 1.865 215 A HA -0.110 4.210 4.320 0.000 0.000 0.217 215 A C 2.493 180.174 177.584 0.163 0.000 1.191 215 A CA 2.257 54.382 52.037 0.146 0.000 0.623 215 A CB -1.420 17.644 19.000 0.107 0.000 0.826 215 A HN 0.346 nan 8.150 nan 0.000 0.444 216 A N -1.431 121.491 122.820 0.170 0.000 1.898 216 A HA -0.092 4.228 4.320 0.000 0.000 0.216 216 A C 2.071 179.792 177.584 0.229 0.000 1.181 216 A CA 2.063 54.235 52.037 0.224 0.000 0.620 216 A CB -0.802 18.246 19.000 0.080 0.000 0.819 216 A HN 0.747 nan 8.150 nan 0.000 0.442 217 H N -0.222 118.881 119.070 0.056 0.000 2.276 217 H HA 0.005 4.561 4.556 0.000 0.000 0.301 217 H C 2.231 177.649 175.328 0.151 0.000 1.073 217 H CA 1.962 58.038 56.048 0.046 0.000 1.311 217 H CB -0.832 28.896 29.762 -0.056 0.000 1.379 217 H HN 0.291 nan 8.280 nan 0.000 0.494 218 G N 0.120 108.983 108.800 0.105 0.000 2.469 218 G HA2 -0.313 3.648 3.960 0.000 0.000 0.219 218 G HA3 -0.313 3.648 3.960 0.000 0.000 0.219 218 G C 1.931 176.802 174.900 -0.048 0.000 1.150 218 G CA 1.446 46.541 45.100 -0.009 0.000 0.763 218 G HN 0.651 nan 8.290 nan 0.000 0.561 219 A N -0.030 122.795 122.820 0.009 0.000 1.902 219 A HA -0.005 4.315 4.320 0.000 0.000 0.217 219 A C 2.526 180.081 177.584 -0.048 0.000 1.181 219 A CA 2.430 54.456 52.037 -0.017 0.000 0.623 219 A CB -0.923 18.084 19.000 0.012 0.000 0.818 219 A HN 0.301 nan 8.150 nan 0.000 0.443 220 T N 0.335 114.899 114.554 0.016 0.000 2.788 220 T HA -0.091 4.259 4.350 0.000 0.000 0.268 220 T C 1.741 176.427 174.700 -0.024 0.000 1.044 220 T CA 1.400 63.514 62.100 0.023 0.000 1.139 220 T CB -0.243 68.797 68.868 0.287 0.000 0.867 220 T HN 0.295 nan 8.240 nan 0.000 0.454 221 I N 1.061 121.588 120.570 -0.072 0.000 2.353 221 I HA 0.007 4.177 4.170 0.000 0.000 0.248 221 I C 2.239 178.329 176.117 -0.045 0.000 1.119 221 I CA 0.994 62.258 61.300 -0.061 0.000 1.417 221 I CB -1.249 36.671 38.000 -0.133 0.000 1.078 221 I HN 0.283 nan 8.210 nan 0.000 0.421 222 L N 0.604 121.789 121.223 -0.063 0.000 2.131 222 L HA -0.141 4.199 4.340 0.000 0.000 0.210 222 L C 2.637 179.467 176.870 -0.067 0.000 1.092 222 L CA 1.167 55.971 54.840 -0.061 0.000 0.759 222 L CB -0.707 41.314 42.059 -0.063 0.000 0.903 222 L HN 0.165 nan 8.230 nan 0.000 0.435 223 A N -0.022 122.752 122.820 -0.077 0.000 2.066 223 A HA -0.043 4.277 4.320 0.000 0.000 0.218 223 A C 1.758 179.340 177.584 -0.003 0.000 1.157 223 A CA 1.370 53.356 52.037 -0.085 0.000 0.670 223 A CB -0.358 18.538 19.000 -0.174 0.000 0.804 223 A HN 0.329 nan 8.150 nan 0.000 0.453 224 V N -4.344 115.597 119.914 0.045 0.000 3.043 224 V HA 0.639 4.759 4.120 0.000 0.000 0.357 224 V C 1.469 177.632 176.094 0.116 0.000 1.372 224 V CA 0.226 62.652 62.300 0.210 0.000 1.214 224 V CB -0.699 31.259 31.823 0.225 0.000 1.224 224 V HN 0.365 nan 8.190 nan 0.000 0.507 225 A N 1.264 124.077 122.820 -0.010 0.000 1.972 225 A HA -0.123 4.197 4.320 0.000 0.000 0.219 225 A C 2.311 179.813 177.584 -0.136 0.000 1.169 225 A CA 1.843 53.847 52.037 -0.055 0.000 0.635 225 A CB -0.488 18.467 19.000 -0.076 0.000 0.810 225 A HN 0.567 nan 8.150 nan 0.000 0.446 226 R N -1.775 118.551 120.500 -0.290 0.000 2.200 226 R HA -0.112 4.229 4.340 0.000 0.000 0.234 226 R C 0.330 176.260 176.300 -0.618 0.000 1.127 226 R CA 1.343 57.123 56.100 -0.532 0.000 0.989 226 R CB -0.268 29.548 30.300 -0.808 0.000 0.869 226 R HN 0.608 nan 8.270 nan 0.000 0.459 227 F N -0.992 118.940 119.950 -0.031 0.000 2.639 227 F HA 0.336 4.863 4.527 0.000 0.000 0.302 227 F C 1.230 177.019 175.800 -0.017 0.000 1.097 227 F CA 0.030 58.016 58.000 -0.023 0.000 1.294 227 F CB 0.856 39.842 39.000 -0.022 0.000 1.027 227 F HN 0.041 nan 8.300 nan 0.000 0.550 228 G N 0.628 109.465 108.800 0.062 0.000 2.198 228 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 228 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 228 G C 1.393 176.332 174.900 0.065 0.000 1.042 228 G CA 0.185 45.312 45.100 0.045 0.000 0.791 228 G HN 0.669 nan 8.290 nan 0.000 0.502 229 G N 0.874 109.725 108.800 0.084 0.000 2.470 229 G HA2 -0.050 3.910 3.960 0.000 0.000 0.220 229 G HA3 -0.050 3.910 3.960 0.000 0.000 0.220 229 G C 1.403 176.342 174.900 0.066 0.000 1.121 229 G CA 1.466 46.617 45.100 0.085 0.000 0.766 229 G HN 0.766 nan 8.290 nan 0.000 0.553 230 D N 0.640 121.064 120.400 0.041 0.000 2.310 230 D HA -0.101 4.539 4.640 0.000 0.000 0.212 230 D C 1.207 177.531 176.300 0.039 0.000 0.965 230 D CA 0.211 54.233 54.000 0.037 0.000 0.879 230 D CB -0.272 40.536 40.800 0.014 0.000 0.921 230 D HN 0.223 nan 8.370 nan 0.000 0.510 231 R N 1.232 121.752 120.500 0.033 0.000 4.138 231 R HA 0.154 4.494 4.340 0.000 0.000 0.206 231 R C 0.647 176.962 176.300 0.024 0.000 1.667 231 R CA -0.068 56.045 56.100 0.021 0.000 1.481 231 R CB 0.055 30.364 30.300 0.016 0.000 1.388 231 R HN 0.302 nan 8.270 nan 0.000 0.776 232 E N 0.804 121.019 120.200 0.026 0.000 2.208 232 E HA -0.133 4.217 4.350 0.000 0.000 0.193 232 E C 1.578 178.174 176.600 -0.008 0.000 0.988 232 E CA 0.706 57.127 56.400 0.035 0.000 0.828 232 E CB 0.236 29.964 29.700 0.047 0.000 0.763 232 E HN 0.365 nan 8.360 nan 0.000 0.478 233 I N 1.114 121.666 120.570 -0.031 0.000 2.202 233 I HA -0.199 3.971 4.170 0.000 0.000 0.242 233 I C 1.799 177.902 176.117 -0.023 0.000 1.091 233 I CA 1.463 62.736 61.300 -0.044 0.000 1.368 233 I CB -0.915 37.056 38.000 -0.049 0.000 1.058 233 I HN 0.024 nan 8.210 nan 0.000 0.410 234 E N 0.330 120.524 120.200 -0.011 0.000 2.358 234 E HA -0.090 4.260 4.350 0.000 0.000 0.195 234 E C 2.084 178.688 176.600 0.007 0.000 1.010 234 E CA 0.267 56.665 56.400 -0.003 0.000 0.856 234 E CB -0.136 29.563 29.700 -0.002 0.000 0.795 234 E HN 0.400 nan 8.360 nan 0.000 0.504 235 Q N -0.212 119.598 119.800 0.017 0.000 2.297 235 Q HA -0.007 4.333 4.340 0.000 0.000 0.204 235 Q C 2.029 178.044 176.000 0.025 0.000 0.962 235 Q CA 0.719 56.538 55.803 0.028 0.000 0.879 235 Q CB 0.158 28.925 28.738 0.049 0.000 0.947 235 Q HN 0.416 nan 8.270 nan 0.000 0.462 236 I N 0.603 121.181 120.570 0.014 0.000 2.193 236 I HA -0.209 3.961 4.170 0.000 0.000 0.240 236 I C 2.320 178.439 176.117 0.002 0.000 1.084 236 I CA 1.716 63.021 61.300 0.008 0.000 1.365 236 I CB -0.292 37.700 38.000 -0.013 0.000 1.064 236 I HN 0.192 nan 8.210 nan 0.000 0.410 237 T N -3.254 111.297 114.554 -0.004 0.000 3.088 237 T HA -0.021 4.329 4.350 0.000 0.000 0.259 237 T C 0.330 175.030 174.700 -0.001 0.000 1.122 237 T CA 0.352 62.449 62.100 -0.005 0.000 1.095 237 T CB -0.076 68.785 68.868 -0.011 0.000 0.930 237 T HN 0.146 nan 8.240 nan 0.000 0.508 238 D N 0.800 121.202 120.400 0.003 0.000 2.527 238 D HA 0.203 4.843 4.640 0.000 0.000 0.242 238 D C -0.524 175.782 176.300 0.009 0.000 1.285 238 D CA -0.459 53.544 54.000 0.005 0.000 0.886 238 D CB 0.664 41.466 40.800 0.004 0.000 1.402 238 D HN 0.149 nan 8.370 nan 0.000 0.528 239 R N 1.539 122.045 120.500 0.010 0.000 2.481 239 R HA 0.337 4.677 4.340 0.000 0.000 0.291 239 R C 0.225 176.528 176.300 0.005 0.000 0.934 239 R CA 0.747 56.853 56.100 0.010 0.000 1.116 239 R CB 0.226 30.531 30.300 0.008 0.000 0.895 239 R HN 0.427 nan 8.270 nan 0.000 0.410 240 G N 0.739 109.543 108.800 0.006 0.000 3.013 240 G HA2 0.111 4.071 3.960 0.000 0.000 0.278 240 G HA3 0.111 4.071 3.960 0.000 0.000 0.278 240 G C 0.346 175.228 174.900 -0.029 0.000 1.353 240 G CA -0.297 44.803 45.100 0.000 0.000 1.043 240 G HN 0.545 nan 8.290 nan 0.000 0.523 241 T N -0.356 114.167 114.554 -0.053 0.000 2.962 241 T HA 0.002 4.352 4.350 0.000 0.000 0.270 241 T C 2.557 177.112 174.700 -0.241 0.000 1.088 241 T CA 2.240 64.242 62.100 -0.163 0.000 1.127 241 T CB -0.571 68.167 68.868 -0.217 0.000 0.883 241 T HN 0.690 nan 8.240 nan 0.000 0.493 242 A N 1.003 123.764 122.820 -0.098 0.000 1.849 242 A HA -0.105 4.215 4.320 0.000 0.000 0.217 242 A C 2.446 180.009 177.584 -0.034 0.000 1.202 242 A CA 2.533 54.562 52.037 -0.012 0.000 0.629 242 A CB -1.126 17.938 19.000 0.107 0.000 0.834 242 A HN 0.772 nan 8.150 nan 0.000 0.447 243 V N -3.054 116.856 119.914 -0.007 0.000 3.608 243 V HA 0.077 4.197 4.120 0.000 0.000 0.269 243 V C 1.605 177.687 176.094 -0.021 0.000 1.245 243 V CA 1.415 63.724 62.300 0.015 0.000 1.138 243 V CB -0.482 31.369 31.823 0.048 0.000 0.841 243 V HN 0.556 nan 8.190 nan 0.000 0.451 244 E N 1.075 121.236 120.200 -0.065 0.000 2.072 244 E HA -0.107 4.244 4.350 0.000 0.000 0.190 244 E C 2.384 178.892 176.600 -0.153 0.000 0.982 244 E CA 1.231 57.574 56.400 -0.094 0.000 0.803 244 E CB -0.089 29.550 29.700 -0.103 0.000 0.755 244 E HN 0.575 nan 8.360 nan 0.000 0.453 245 R N 0.504 120.889 120.500 -0.192 0.000 2.090 245 R HA -0.027 4.313 4.340 0.000 0.000 0.228 245 R C 2.361 178.572 176.300 -0.148 0.000 1.110 245 R CA 0.965 56.922 56.100 -0.237 0.000 0.973 245 R CB -0.211 29.901 30.300 -0.314 0.000 0.869 245 R HN 0.077 nan 8.270 nan 0.000 0.440 246 A N 1.369 124.156 122.820 -0.054 0.000 1.877 246 A HA -0.142 4.178 4.320 0.000 0.000 0.216 246 A C 2.379 180.058 177.584 0.158 0.000 1.186 246 A CA 1.763 53.841 52.037 0.069 0.000 0.620 246 A CB -0.738 18.334 19.000 0.121 0.000 0.822 246 A HN 0.390 nan 8.150 nan 0.000 0.443 247 A N -0.381 122.478 122.820 0.065 0.000 1.908 247 A HA -0.071 4.249 4.320 0.000 0.000 0.218 247 A C 2.172 179.709 177.584 -0.078 0.000 1.181 247 A CA 1.587 53.654 52.037 0.050 0.000 0.627 247 A CB -0.612 18.390 19.000 0.003 0.000 0.818 247 A HN 0.478 nan 8.150 nan 0.000 0.445 248 L N -2.046 119.005 121.223 -0.287 0.000 2.217 248 L HA -0.098 4.242 4.340 0.000 0.000 0.211 248 L C 2.420 178.776 176.870 -0.857 0.000 1.107 248 L CA 1.121 55.522 54.840 -0.731 0.000 0.783 248 L CB -0.453 40.996 42.059 -1.016 0.000 0.919 248 L HN 0.543 nan 8.230 nan 0.000 0.442 249 F N -0.025 119.570 119.950 -0.593 0.000 2.095 249 F HA -0.249 4.278 4.527 0.000 0.000 0.298 249 F C 1.968 177.474 175.800 -0.489 0.000 1.104 249 F CA 1.644 59.325 58.000 -0.532 0.000 1.232 249 F CB -0.391 38.272 39.000 -0.563 0.000 0.987 249 F HN -0.025 nan 8.300 nan 0.000 0.475 250 W N 0.435 121.626 121.300 -0.181 0.000 2.418 250 W HA 0.014 4.674 4.660 0.000 0.000 0.292 250 W C 2.794 179.139 176.519 -0.290 0.000 1.213 250 W CA 1.126 58.326 57.345 -0.242 0.000 1.283 250 W CB -0.446 28.928 29.460 -0.143 0.000 1.119 250 W HN -0.129 nan 8.180 nan 0.000 0.542 251 R N -0.418 120.056 120.500 -0.043 0.000 2.081 251 R HA -0.183 4.157 4.340 0.000 0.000 0.235 251 R C 1.816 178.197 176.300 0.136 0.000 1.131 251 R CA 1.784 57.895 56.100 0.018 0.000 0.960 251 R CB -0.591 29.722 30.300 0.021 0.000 0.856 251 R HN 0.142 nan 8.270 nan 0.000 0.436 252 W N -0.020 121.177 121.300 -0.171 0.000 2.519 252 W HA 0.059 4.719 4.660 0.000 0.000 0.266 252 W C 1.907 178.275 176.519 -0.252 0.000 1.253 252 W CA 0.673 57.903 57.345 -0.192 0.000 1.274 252 W CB -0.699 28.635 29.460 -0.211 0.000 1.114 252 W HN 0.105 nan 8.180 nan 0.000 0.596 253 T N 0.697 115.155 114.554 -0.161 0.000 2.837 253 T HA -0.009 4.341 4.350 0.000 0.000 0.248 253 T C 1.721 176.369 174.700 -0.087 0.000 1.033 253 T CA 1.457 63.409 62.100 -0.248 0.000 1.150 253 T CB -0.201 68.322 68.868 -0.575 0.000 0.865 253 T HN 0.196 nan 8.240 nan 0.000 0.425 254 I N -1.900 118.636 120.570 -0.057 0.000 4.018 254 I HA 0.566 4.737 4.170 0.000 0.000 0.337 254 I C 1.521 177.666 176.117 0.047 0.000 1.327 254 I CA 0.338 61.622 61.300 -0.026 0.000 1.100 254 I CB 0.230 38.155 38.000 -0.125 0.000 1.025 254 I HN 0.437 nan 8.210 nan 0.000 0.396 255 G N 2.309 111.151 108.800 0.070 0.000 2.234 255 G HA2 -0.270 3.690 3.960 0.000 0.000 0.235 255 G HA3 -0.270 3.690 3.960 0.000 0.000 0.235 255 G C 0.040 175.119 174.900 0.298 0.000 0.997 255 G CA 0.307 45.523 45.100 0.193 0.000 0.623 255 G HN 0.665 nan 8.290 nan 0.000 0.514 256 F N 0.471 120.473 119.950 0.087 0.000 2.692 256 F HA 0.825 5.352 4.527 0.000 0.000 0.320 256 F C -0.678 175.167 175.800 0.075 0.000 1.123 256 F CA -1.241 56.806 58.000 0.078 0.000 0.961 256 F CB 1.008 40.050 39.000 0.070 0.000 1.383 256 F HN 0.367 nan 8.300 nan 0.000 0.483 257 N N 0.746 119.529 118.700 0.139 0.000 2.708 257 N HA 0.682 5.423 4.740 0.000 0.000 0.257 257 N C -1.669 173.899 175.510 0.095 0.000 1.373 257 N CA -0.661 52.394 53.050 0.007 0.000 0.843 257 N CB 2.004 40.521 38.487 0.050 0.000 1.503 257 N HN 1.074 nan 8.380 nan 0.000 0.504 258 A N 0.187 123.011 122.820 0.007 0.000 2.517 258 A HA 0.785 5.105 4.320 0.000 0.000 0.280 258 A C 0.388 178.018 177.584 0.076 0.000 1.353 258 A CA -0.053 52.035 52.037 0.084 0.000 0.907 258 A CB 0.141 19.139 19.000 -0.003 0.000 1.495 258 A HN 0.882 nan 8.150 nan 0.000 0.506 259 T N -3.164 111.444 114.554 0.090 0.000 2.938 259 T HA 0.450 4.800 4.350 0.000 0.000 0.285 259 T C 0.826 175.570 174.700 0.073 0.000 1.028 259 T CA -0.071 62.072 62.100 0.072 0.000 1.005 259 T CB 0.708 69.618 68.868 0.071 0.000 1.157 259 T HN 0.553 nan 8.240 nan 0.000 0.550 260 I N 0.393 121.016 120.570 0.089 0.000 2.614 260 I HA 0.023 4.193 4.170 0.000 0.000 0.258 260 I C 2.244 178.493 176.117 0.220 0.000 1.189 260 I CA 1.354 62.739 61.300 0.141 0.000 1.462 260 I CB -0.687 37.398 38.000 0.142 0.000 1.092 260 I HN 0.922 nan 8.210 nan 0.000 0.442 261 E N -0.422 119.866 120.200 0.146 0.000 2.060 261 E HA -0.160 4.190 4.350 0.000 0.000 0.189 261 E C 2.296 178.986 176.600 0.150 0.000 0.974 261 E CA 1.072 57.560 56.400 0.146 0.000 0.808 261 E CB -0.114 29.611 29.700 0.041 0.000 0.768 261 E HN 0.560 nan 8.360 nan 0.000 0.453 262 S N 0.301 116.069 115.700 0.112 0.000 2.399 262 S HA -0.121 4.349 4.470 0.000 0.000 0.231 262 S C 2.142 176.877 174.600 0.226 0.000 1.022 262 S CA 1.025 59.306 58.200 0.134 0.000 0.983 262 S CB -0.369 62.928 63.200 0.161 0.000 0.803 262 S HN 0.204 nan 8.310 nan 0.000 0.480 263 V N 2.007 121.977 119.914 0.095 0.000 2.568 263 V HA -0.202 3.918 4.120 0.000 0.000 0.253 263 V C 2.155 178.076 176.094 -0.289 0.000 1.072 263 V CA 2.291 64.519 62.300 -0.120 0.000 1.084 263 V CB -0.861 30.722 31.823 -0.400 0.000 0.676 263 V HN 0.676 nan 8.190 nan 0.000 0.469 264 H N -0.495 118.520 119.070 -0.093 0.000 2.470 264 H HA 0.071 4.627 4.556 0.000 0.000 0.289 264 H C 2.473 177.839 175.328 0.063 0.000 1.033 264 H CA 1.311 57.307 56.048 -0.088 0.000 1.331 264 H CB -0.002 29.701 29.762 -0.098 0.000 1.414 264 H HN 0.344 nan 8.280 nan 0.000 0.545 265 R N -0.333 120.267 120.500 0.167 0.000 2.066 265 R HA -0.153 4.187 4.340 0.000 0.000 0.232 265 R C 1.701 178.181 176.300 0.300 0.000 1.131 265 R CA 1.485 57.685 56.100 0.166 0.000 0.955 265 R CB -0.456 29.850 30.300 0.010 0.000 0.851 265 R HN 0.385 nan 8.270 nan 0.000 0.432 266 W N 0.597 121.958 121.300 0.102 0.000 2.335 266 W HA -0.126 4.534 4.660 0.000 0.000 0.311 266 W C 2.476 179.080 176.519 0.141 0.000 1.213 266 W CA 1.467 58.889 57.345 0.128 0.000 1.274 266 W CB -0.785 28.607 29.460 -0.114 0.000 1.148 266 W HN 0.256 nan 8.180 nan 0.000 0.498 267 G N -0.858 108.087 108.800 0.242 0.000 2.433 267 G HA2 -0.327 3.633 3.960 0.000 0.000 0.216 267 G HA3 -0.327 3.633 3.960 0.000 0.000 0.216 267 G C 1.102 176.169 174.900 0.279 0.000 1.186 267 G CA 0.973 46.142 45.100 0.114 0.000 0.779 267 G HN 0.353 nan 8.290 nan 0.000 0.543 268 W N 0.742 122.135 121.300 0.155 0.000 2.335 268 W HA -0.094 4.566 4.660 0.000 0.000 0.311 268 W C 2.155 178.818 176.519 0.239 0.000 1.213 268 W CA 1.681 59.137 57.345 0.184 0.000 1.274 268 W CB -0.439 29.134 29.460 0.189 0.000 1.148 268 W HN 0.137 nan 8.180 nan 0.000 0.498 269 F N -0.382 119.817 119.950 0.415 0.000 2.113 269 F HA -0.153 4.374 4.527 0.000 0.000 0.297 269 F C 2.009 177.858 175.800 0.081 0.000 1.103 269 F CA 1.732 59.868 58.000 0.227 0.000 1.248 269 F CB -1.202 37.971 39.000 0.289 0.000 0.999 269 F HN -0.171 nan 8.300 nan 0.000 0.475 270 F N 0.248 120.142 119.950 -0.093 0.000 2.134 270 F HA -0.162 4.365 4.527 0.000 0.000 0.299 270 F C 3.036 178.706 175.800 -0.216 0.000 1.097 270 F CA 1.555 59.470 58.000 -0.142 0.000 1.264 270 F CB -1.440 37.684 39.000 0.207 0.000 1.001 270 F HN 0.091 nan 8.300 nan 0.000 0.479 271 S N 0.102 115.817 115.700 0.026 0.000 2.343 271 S HA -0.213 4.257 4.470 0.000 0.000 0.219 271 S C 2.217 176.670 174.600 -0.244 0.000 1.033 271 S CA 1.354 59.512 58.200 -0.071 0.000 1.014 271 S CB -0.771 62.392 63.200 -0.062 0.000 0.915 271 S HN 0.291 nan 8.310 nan 0.000 0.435 272 L N 1.381 122.338 121.223 -0.443 0.000 2.051 272 L HA -0.138 4.202 4.340 0.000 0.000 0.214 272 L C 2.322 178.918 176.870 -0.458 0.000 1.076 272 L CA 1.944 56.483 54.840 -0.501 0.000 0.758 272 L CB -0.427 41.179 42.059 -0.755 0.000 0.890 272 L HN 0.355 nan 8.230 nan 0.000 0.433 273 M N -1.685 117.483 119.600 -0.719 0.000 2.394 273 M HA -0.081 4.399 4.480 0.000 0.000 0.264 273 M C 2.186 178.171 176.300 -0.525 0.000 1.073 273 M CA 0.892 55.635 55.300 -0.927 0.000 1.111 273 M CB -0.968 30.333 32.600 -2.164 0.000 1.401 273 M HN 0.167 nan 8.290 nan 0.000 0.448 274 V N 0.261 119.992 119.914 -0.304 0.000 2.287 274 V HA -0.295 3.825 4.120 0.000 0.000 0.248 274 V C 2.550 178.543 176.094 -0.168 0.000 1.053 274 V CA 1.488 63.721 62.300 -0.112 0.000 1.027 274 V CB -0.580 31.206 31.823 -0.061 0.000 0.646 274 V HN 0.399 nan 8.190 nan 0.000 0.447 275 M N -1.132 118.370 119.600 -0.164 0.000 2.287 275 M HA -0.009 4.471 4.480 0.000 0.000 0.266 275 M C 2.251 178.535 176.300 -0.027 0.000 1.079 275 M CA 1.162 56.389 55.300 -0.121 0.000 1.146 275 M CB -0.714 31.893 32.600 0.012 0.000 1.374 275 M HN 0.265 nan 8.290 nan 0.000 0.435 276 V N 0.230 120.109 119.914 -0.058 0.000 2.261 276 V HA -0.230 3.890 4.120 0.000 0.000 0.246 276 V C 2.456 178.565 176.094 0.026 0.000 1.047 276 V CA 1.968 64.262 62.300 -0.010 0.000 1.015 276 V CB -0.838 30.919 31.823 -0.111 0.000 0.642 276 V HN 0.420 nan 8.190 nan 0.000 0.446 277 S N 0.208 115.910 115.700 0.002 0.000 2.382 277 S HA -0.186 4.284 4.470 0.000 0.000 0.228 277 S C 2.200 176.912 174.600 0.187 0.000 1.027 277 S CA 1.411 59.714 58.200 0.172 0.000 0.991 277 S CB -0.533 62.809 63.200 0.236 0.000 0.823 277 S HN 0.653 nan 8.310 nan 0.000 0.469 278 A N 1.614 124.453 122.820 0.031 0.000 1.877 278 A HA -0.101 4.219 4.320 0.000 0.000 0.216 278 A C 2.354 180.049 177.584 0.186 0.000 1.186 278 A CA 1.957 53.974 52.037 -0.034 0.000 0.620 278 A CB -0.988 17.653 19.000 -0.599 0.000 0.822 278 A HN 0.461 nan 8.150 nan 0.000 0.443 279 S N -0.315 115.531 115.700 0.243 0.000 2.359 279 S HA -0.149 4.321 4.470 0.000 0.000 0.224 279 S C 1.890 176.589 174.600 0.165 0.000 1.035 279 S CA 1.477 59.856 58.200 0.298 0.000 1.018 279 S CB -0.640 62.785 63.200 0.374 0.000 0.876 279 S HN 0.337 nan 8.310 nan 0.000 0.448 280 V N 1.880 121.837 119.914 0.071 0.000 2.332 280 V HA -0.181 3.939 4.120 0.000 0.000 0.248 280 V C 2.648 178.585 176.094 -0.262 0.000 1.055 280 V CA 1.979 64.183 62.300 -0.159 0.000 1.038 280 V CB -1.577 30.029 31.823 -0.363 0.000 0.651 280 V HN 0.605 nan 8.190 nan 0.000 0.450 281 G N -0.027 108.737 108.800 -0.061 0.000 2.440 281 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 281 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 281 G C 1.462 176.427 174.900 0.108 0.000 1.154 281 G CA 0.891 46.013 45.100 0.036 0.000 0.767 281 G HN 0.404 nan 8.290 nan 0.000 0.552 282 I N 0.707 121.389 120.570 0.188 0.000 2.353 282 I HA -0.001 4.169 4.170 0.000 0.000 0.248 282 I C 2.781 178.986 176.117 0.147 0.000 1.119 282 I CA 0.674 62.111 61.300 0.227 0.000 1.417 282 I CB -0.926 37.214 38.000 0.234 0.000 1.078 282 I HN 0.168 nan 8.210 nan 0.000 0.421 283 L N 0.045 121.322 121.223 0.091 0.000 2.131 283 L HA -0.186 4.154 4.340 0.000 0.000 0.210 283 L C 2.507 179.394 176.870 0.028 0.000 1.092 283 L CA 1.093 55.971 54.840 0.064 0.000 0.759 283 L CB -0.458 41.641 42.059 0.065 0.000 0.903 283 L HN 0.200 nan 8.230 nan 0.000 0.435 284 L N -1.116 120.124 121.223 0.029 0.000 2.240 284 L HA -0.024 4.316 4.340 0.000 0.000 0.211 284 L C 0.847 177.706 176.870 -0.018 0.000 1.106 284 L CA 0.291 55.172 54.840 0.067 0.000 0.793 284 L CB -0.474 41.605 42.059 0.035 0.000 0.927 284 L HN 0.121 nan 8.230 nan 0.000 0.446 285 T N 0.245 114.828 114.554 0.047 0.000 2.799 285 T HA 0.355 4.705 4.350 0.000 0.000 0.296 285 T C 1.068 175.544 174.700 -0.374 0.000 0.947 285 T CA 0.703 62.703 62.100 -0.165 0.000 1.141 285 T CB 1.176 70.032 68.868 -0.020 0.000 0.891 285 T HN 0.554 nan 8.240 nan 0.000 0.533 286 G N 3.852 112.386 108.800 -0.444 0.000 2.640 286 G HA2 -0.372 3.588 3.960 0.000 0.000 0.226 286 G HA3 -0.372 3.588 3.960 0.000 0.000 0.226 286 G C 1.356 176.138 174.900 -0.196 0.000 1.222 286 G CA 0.595 45.600 45.100 -0.158 0.000 0.729 286 G HN 0.690 nan 8.290 nan 0.000 0.516 287 T N 0.431 114.778 114.554 -0.344 0.000 2.580 287 T HA -0.002 4.348 4.350 0.000 0.000 0.265 287 T C 1.807 175.994 174.700 -0.855 0.000 1.063 287 T CA 2.167 63.837 62.100 -0.717 0.000 1.170 287 T CB -0.280 67.985 68.868 -1.006 0.000 0.863 287 T HN 0.407 nan 8.240 nan 0.000 0.418 288 F N -0.380 119.497 119.950 -0.121 0.000 2.789 288 F HA 0.449 4.976 4.527 0.000 0.000 0.320 288 F C 0.152 175.821 175.800 -0.219 0.000 1.079 288 F CA -0.830 57.093 58.000 -0.129 0.000 1.205 288 F CB 0.586 39.523 39.000 -0.104 0.000 1.046 288 F HN -0.127 nan 8.300 nan 0.000 0.586 289 V N 0.353 120.094 119.914 -0.288 0.000 2.588 289 V HA 0.323 4.443 4.120 0.000 0.000 0.304 289 V C -0.200 175.626 176.094 -0.446 0.000 1.042 289 V CA -0.541 61.424 62.300 -0.558 0.000 0.877 289 V CB 2.181 33.110 31.823 -1.490 0.000 0.996 289 V HN -0.128 nan 8.190 nan 0.000 0.425 290 D N 2.049 122.308 120.400 -0.234 0.000 2.463 290 D HA 0.089 4.729 4.640 0.000 0.000 0.237 290 D C 0.474 176.777 176.300 0.005 0.000 1.013 290 D CA 0.792 54.773 54.000 -0.032 0.000 0.910 290 D CB 0.496 41.295 40.800 -0.002 0.000 1.080 290 D HN 0.491 nan 8.370 nan 0.000 0.498 291 N N 0.068 118.740 118.700 -0.046 0.000 2.617 291 N HA 0.039 4.779 4.740 0.000 0.000 0.263 291 N C 0.053 175.663 175.510 0.166 0.000 1.074 291 N CA -0.336 52.768 53.050 0.089 0.000 0.841 291 N CB 0.228 38.783 38.487 0.114 0.000 1.221 291 N HN 0.016 nan 8.380 nan 0.000 0.529 292 W N 1.702 123.157 121.300 0.258 0.000 2.342 292 W HA -0.192 4.468 4.660 0.000 0.000 0.297 292 W C 1.812 178.566 176.519 0.392 0.000 1.213 292 W CA 0.658 58.177 57.345 0.291 0.000 1.251 292 W CB -0.264 29.318 29.460 0.203 0.000 1.136 292 W HN 0.656 nan 8.180 nan 0.000 0.526 293 Y N 0.573 121.110 120.300 0.396 0.000 2.181 293 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 293 Y C 2.084 178.037 175.900 0.088 0.000 1.146 293 Y CA 1.861 59.993 58.100 0.053 0.000 1.164 293 Y CB -0.730 37.629 38.460 -0.168 0.000 0.982 293 Y HN -0.139 nan 8.280 nan 0.000 0.515 294 L N -1.428 119.823 121.223 0.047 0.000 2.141 294 L HA -0.186 4.154 4.340 0.000 0.000 0.209 294 L C 2.272 179.145 176.870 0.006 0.000 1.094 294 L CA 1.402 56.195 54.840 -0.079 0.000 0.763 294 L CB -0.714 41.374 42.059 0.048 0.000 0.908 294 L HN 0.476 nan 8.230 nan 0.000 0.437 295 W N 0.122 121.425 121.300 0.005 0.000 2.358 295 W HA -0.235 4.425 4.660 0.000 0.000 0.303 295 W C 2.564 179.193 176.519 0.182 0.000 1.208 295 W CA 1.467 58.877 57.345 0.109 0.000 1.274 295 W CB -0.341 29.228 29.460 0.181 0.000 1.138 295 W HN 0.080 nan 8.180 nan 0.000 0.515 296 C N -0.501 119.021 119.300 0.370 0.000 2.429 296 C HA -0.197 4.263 4.460 0.000 0.000 0.277 296 C C 2.768 177.678 174.990 -0.134 0.000 1.262 296 C CA 1.310 60.417 59.018 0.148 0.000 1.733 296 C CB -1.362 26.598 27.740 0.366 0.000 2.010 296 C HN 0.247 nan 8.230 nan 0.000 0.483 297 V N 1.345 121.078 119.914 -0.302 0.000 2.392 297 V HA -0.263 3.857 4.120 0.000 0.000 0.249 297 V C 2.498 178.422 176.094 -0.283 0.000 1.059 297 V CA 2.281 64.376 62.300 -0.341 0.000 1.051 297 V CB -0.700 30.842 31.823 -0.468 0.000 0.658 297 V HN 0.625 nan 8.190 nan 0.000 0.455 298 K N -0.815 119.382 120.400 -0.339 0.000 2.147 298 K HA -0.192 4.128 4.320 0.000 0.000 0.205 298 K C 1.861 178.092 176.600 -0.614 0.000 1.049 298 K CA 1.509 57.517 56.287 -0.465 0.000 0.936 298 K CB -0.116 32.048 32.500 -0.559 0.000 0.722 298 K HN 0.550 nan 8.250 nan 0.000 0.446 299 H N -1.439 117.409 119.070 -0.370 0.000 2.551 299 H HA 0.166 4.722 4.556 0.000 0.000 0.271 299 H C 0.967 176.159 175.328 -0.226 0.000 0.984 299 H CA 0.759 56.594 56.048 -0.355 0.000 1.164 299 H CB 1.213 30.621 29.762 -0.591 0.000 1.437 299 H HN 0.567 nan 8.280 nan 0.000 0.550 300 G N 0.570 109.291 108.800 -0.131 0.000 2.176 300 G HA2 -0.353 3.607 3.960 0.000 0.000 0.253 300 G HA3 -0.353 3.607 3.960 0.000 0.000 0.253 300 G C 1.479 176.349 174.900 -0.049 0.000 0.979 300 G CA 0.578 45.626 45.100 -0.086 0.000 0.641 300 G HN 0.556 nan 8.290 nan 0.000 0.530 301 A N 0.083 122.887 122.820 -0.028 0.000 2.014 301 A HA 0.648 4.968 4.320 0.000 0.000 0.218 301 A C 1.850 179.476 177.584 0.069 0.000 1.163 301 A CA 1.915 53.969 52.037 0.028 0.000 0.652 301 A CB -0.355 18.687 19.000 0.070 0.000 0.808 301 A HN 2.131 nan 8.150 nan 0.000 0.449 302 A N 1.594 124.445 122.820 0.051 0.000 2.488 302 A HA 0.497 4.817 4.320 0.000 0.000 0.249 302 A C -1.682 175.936 177.584 0.058 0.000 1.083 302 A CA -0.964 51.144 52.037 0.118 0.000 0.768 302 A CB -0.392 18.557 19.000 -0.085 0.000 1.017 302 A HN 0.394 nan 8.150 nan 0.000 0.496 303 P HA 0.458 nan 4.420 nan 0.000 0.274 303 P C -1.075 176.053 177.300 -0.286 0.000 1.237 303 P CA -0.073 62.964 63.100 -0.105 0.000 0.793 303 P CB 0.985 32.651 31.700 -0.057 0.000 0.977 304 D N -0.345 119.739 120.400 -0.527 0.000 2.661 304 D HA 0.494 5.135 4.640 0.000 0.000 0.228 304 D C -1.625 174.255 176.300 -0.701 0.000 1.183 304 D CA -0.396 53.304 54.000 -0.500 0.000 0.844 304 D CB 1.097 41.798 40.800 -0.166 0.000 1.555 304 D HN 0.229 nan 8.370 nan 0.000 0.453 305 Y N 0.388 120.724 120.300 0.061 0.000 2.512 305 Y HA 0.534 5.084 4.550 0.000 0.000 0.348 305 Y C -1.683 174.248 175.900 0.052 0.000 0.990 305 Y CA -1.977 56.155 58.100 0.053 0.000 1.033 305 Y CB 0.552 39.042 38.460 0.051 0.000 1.259 305 Y HN 0.193 nan 8.280 nan 0.000 0.461 306 P HA 0.113 nan 4.420 nan 0.000 0.267 306 P C -0.592 176.801 177.300 0.156 0.000 1.195 306 P CA -0.130 63.055 63.100 0.140 0.000 0.773 306 P CB 0.416 32.193 31.700 0.128 0.000 0.837 307 A N 1.474 124.361 122.820 0.111 0.000 2.445 307 A HA 0.146 4.466 4.320 0.000 0.000 0.242 307 A C 0.301 177.970 177.584 0.141 0.000 1.075 307 A CA 0.097 52.200 52.037 0.110 0.000 0.777 307 A CB -0.247 18.790 19.000 0.061 0.000 1.013 307 A HN 0.747 nan 8.150 nan 0.000 0.493 308 Y N 2.100 122.415 120.300 0.025 0.000 2.624 308 Y HA 0.391 4.941 4.550 0.000 0.000 0.260 308 Y C 0.540 176.446 175.900 0.009 0.000 1.090 308 Y CA 0.258 58.366 58.100 0.014 0.000 1.347 308 Y CB -0.145 38.317 38.460 0.004 0.000 1.349 308 Y HN 0.492 nan 8.280 nan 0.000 0.502 309 L N 2.773 124.091 121.223 0.159 0.000 2.453 309 L HA 0.279 4.619 4.340 0.000 0.000 0.261 309 L C -2.094 174.791 176.870 0.024 0.000 1.179 309 L CA -2.072 52.790 54.840 0.038 0.000 0.813 309 L CB -0.147 41.975 42.059 0.105 0.000 1.110 309 L HN 0.143 nan 8.230 nan 0.000 0.466 310 P HA 0.038 nan 4.420 nan 0.000 0.266 310 P C -0.681 176.630 177.300 0.018 0.000 1.195 310 P CA -0.250 62.850 63.100 0.000 0.000 0.768 310 P CB 0.465 32.160 31.700 -0.008 0.000 0.838 311 A N 2.742 125.574 122.820 0.019 0.000 2.511 311 A HA 0.304 4.624 4.320 0.000 0.000 0.242 311 A C 0.222 177.816 177.584 0.017 0.000 1.069 311 A CA 0.576 52.627 52.037 0.024 0.000 0.763 311 A CB -0.469 18.545 19.000 0.023 0.000 1.001 311 A HN 0.498 nan 8.150 nan 0.000 0.498 312 T N 5.167 119.731 114.554 0.018 0.000 2.912 312 T HA 0.472 4.822 4.350 0.000 0.000 0.326 312 T C -2.309 172.397 174.700 0.010 0.000 1.080 312 T CA -0.547 61.560 62.100 0.012 0.000 1.000 312 T CB 0.625 69.501 68.868 0.012 0.000 1.008 312 T HN 0.633 nan 8.240 nan 0.000 0.473 313 P HA 0.053 nan 4.420 nan 0.000 0.266 313 P C -0.171 177.132 177.300 0.004 0.000 1.186 313 P CA -0.296 62.807 63.100 0.006 0.000 0.767 313 P CB 0.466 32.169 31.700 0.004 0.000 0.820 314 D N 2.914 123.316 120.400 0.003 0.000 2.358 314 D HA 0.013 4.653 4.640 0.000 0.000 0.258 314 D C -1.314 174.986 176.300 -0.001 0.000 1.223 314 D CA -1.925 52.075 54.000 0.001 0.000 0.886 314 D CB 0.681 41.481 40.800 0.000 0.000 1.120 314 D HN 0.160 nan 8.370 nan 0.000 0.482 315 P HA -0.111 nan 4.420 nan 0.000 0.220 315 P C 0.973 178.271 177.300 -0.003 0.000 1.148 315 P CA 0.712 63.810 63.100 -0.002 0.000 0.803 315 P CB 0.141 31.840 31.700 -0.002 0.000 0.782 316 A N 0.780 123.598 122.820 -0.004 0.000 2.070 316 A HA -0.123 4.197 4.320 0.000 0.000 0.220 316 A C 2.300 179.882 177.584 -0.004 0.000 1.159 316 A CA 2.014 54.048 52.037 -0.005 0.000 0.656 316 A CB -1.207 17.789 19.000 -0.006 0.000 0.800 316 A HN 0.411 nan 8.150 nan 0.000 0.453 317 S N -1.065 114.633 115.700 -0.003 0.000 2.517 317 S HA 0.313 4.783 4.470 0.000 0.000 0.214 317 S C 0.579 175.178 174.600 -0.002 0.000 0.991 317 S CA -0.480 57.719 58.200 -0.003 0.000 0.906 317 S CB -0.509 62.690 63.200 -0.002 0.000 0.789 317 S HN 0.354 nan 8.310 nan 0.000 0.513 318 L N 2.358 123.579 121.223 -0.002 0.000 2.499 318 L HA 0.275 4.615 4.340 0.000 0.000 0.281 318 L C -2.385 174.483 176.870 -0.003 0.000 1.234 318 L CA -1.517 53.322 54.840 -0.002 0.000 0.839 318 L CB -0.292 41.766 42.059 -0.002 0.000 1.104 318 L HN 0.125 nan 8.230 nan 0.000 0.500 319 P HA 0.212 nan 4.420 nan 0.000 0.287 319 P C 0.574 177.872 177.300 -0.003 0.000 1.281 319 P CA 0.160 63.258 63.100 -0.003 0.000 0.781 319 P CB 1.364 33.062 31.700 -0.003 0.000 0.903 320 G N 2.278 111.076 108.800 -0.003 0.000 2.213 320 G HA2 -0.173 3.788 3.960 0.000 0.000 0.236 320 G HA3 -0.173 3.788 3.960 0.000 0.000 0.236 320 G C 0.427 175.325 174.900 -0.003 0.000 0.991 320 G CA -0.075 45.023 45.100 -0.003 0.000 0.629 320 G HN 0.838 nan 8.290 nan 0.000 0.517 321 A N 1.433 124.251 122.820 -0.003 0.000 2.540 321 A HA 0.574 4.894 4.320 0.000 0.000 0.239 321 A C -0.380 177.202 177.584 -0.004 0.000 1.061 321 A CA 0.391 52.426 52.037 -0.004 0.000 0.758 321 A CB -0.171 18.827 19.000 -0.004 0.000 0.991 321 A HN 0.340 nan 8.150 nan 0.000 0.502 322 P HA 0.276 nan 4.420 nan 0.000 0.285 322 P C 0.016 177.313 177.300 -0.006 0.000 1.282 322 P CA -0.250 62.847 63.100 -0.005 0.000 0.778 322 P CB 0.353 32.050 31.700 -0.005 0.000 1.222 323 K N 0.000 120.396 120.400 -0.006 0.000 2.780 323 K HA 0.000 4.320 4.320 0.000 0.000 0.191 323 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 323 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543