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 1ynp_1_B DATA FIRST_RESID -1 DATA SEQUENCE HXMKKRQLGT SDLHVSELGF GCMSLGTDET KARRIMDEVL ELGINYLDTA DATA SEQUENCE DLYNQGLNEQ FVGKALKGRR QDIILATKVG NRFEQGKEGW WWDPSKAYIK DATA SEQUENCE EAVKDSLRRL QTDYIDLYQL HGGTIDDPID ETIEAFEELK QEGVIRYYGI DATA SEQUENCE SSIRPNVIKE YLKRSNIVSI MMQYSILDRR PEEWFPLIQE HGVSVVVRGP DATA SEQUENCE VARGLLSRRP LPEGEGYLNY RYDELKLLRE SLPTDRPLHE LALQYCLAHD DATA SEQUENCE VVATVAAGAS SIDQVKANVQ AVEATPLTAE ERQHIQKLAK AAVYEQHRE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.334 175.328 0.009 0.000 0.993 -1 H CA 0.000 56.053 56.048 0.008 0.000 1.023 -1 H CB 0.000 29.767 29.762 0.009 0.000 1.292 2 K N 3.093 123.511 120.400 0.031 0.000 2.168 2 K HA 0.579 4.899 4.320 0.000 0.000 0.258 2 K C -0.695 175.908 176.600 0.005 0.000 1.010 2 K CA -0.463 55.828 56.287 0.008 0.000 0.929 2 K CB 0.959 33.458 32.500 -0.001 0.000 0.998 2 K HN 0.577 nan 8.250 nan 0.000 0.479 3 K N 1.389 121.781 120.400 -0.013 0.000 2.328 3 K HA 0.420 4.740 4.320 0.000 0.000 0.246 3 K C -0.692 175.872 176.600 -0.059 0.000 0.955 3 K CA -0.775 55.502 56.287 -0.017 0.000 0.817 3 K CB 2.064 34.570 32.500 0.010 0.000 1.208 3 K HN 0.359 nan 8.250 nan 0.000 0.432 4 R N 1.073 121.536 120.500 -0.063 0.000 2.803 4 R HA 0.225 4.566 4.340 0.000 0.000 0.276 4 R C -0.895 175.355 176.300 -0.082 0.000 0.978 4 R CA -0.997 55.049 56.100 -0.089 0.000 0.939 4 R CB 2.009 32.257 30.300 -0.086 0.000 1.179 4 R HN 0.540 nan 8.270 nan 0.000 0.472 5 Q N 1.939 121.681 119.800 -0.096 0.000 2.313 5 Q HA 0.104 4.444 4.340 0.000 0.000 0.266 5 Q C -0.899 175.060 176.000 -0.069 0.000 0.989 5 Q CA -0.356 55.424 55.803 -0.038 0.000 0.890 5 Q CB 0.833 29.541 28.738 -0.049 0.000 1.200 5 Q HN 0.345 nan 8.270 nan 0.000 0.396 6 L N 6.321 127.498 121.223 -0.077 0.000 2.363 6 L HA 0.320 4.660 4.340 0.000 0.000 0.286 6 L C 0.611 177.388 176.870 -0.156 0.000 1.106 6 L CA 1.527 56.287 54.840 -0.134 0.000 0.859 6 L CB -0.123 41.851 42.059 -0.141 0.000 1.223 6 L HN 0.940 nan 8.230 nan 0.000 0.446 7 G N 3.622 112.344 108.800 -0.129 0.000 2.596 7 G HA2 -0.424 3.536 3.960 0.000 0.000 0.295 7 G HA3 -0.424 3.536 3.960 0.000 0.000 0.295 7 G C 0.629 175.466 174.900 -0.105 0.000 1.240 7 G CA 0.521 45.552 45.100 -0.115 0.000 0.985 7 G HN 1.115 nan 8.290 nan 0.000 0.555 8 T N -1.253 113.237 114.554 -0.106 0.000 3.163 8 T HA 0.552 4.902 4.350 0.000 0.000 0.252 8 T C 1.278 175.907 174.700 -0.120 0.000 1.056 8 T CA 1.104 63.159 62.100 -0.076 0.000 0.947 8 T CB -0.288 68.563 68.868 -0.028 0.000 1.016 8 T HN 1.828 nan 8.240 nan 0.000 0.554 9 S N 0.802 116.331 115.700 -0.286 0.000 2.617 9 S HA 0.198 4.668 4.470 0.000 0.000 0.259 9 S C 0.150 174.588 174.600 -0.269 0.000 1.301 9 S CA -0.567 57.279 58.200 -0.591 0.000 0.984 9 S CB 0.550 62.979 63.200 -1.286 0.000 0.954 9 S HN 0.260 nan 8.310 nan 0.000 0.572 10 D N 0.706 120.991 120.400 -0.192 0.000 2.615 10 D HA 0.258 4.898 4.640 0.000 0.000 0.236 10 D C -0.465 175.744 176.300 -0.152 0.000 1.233 10 D CA 0.036 54.001 54.000 -0.058 0.000 0.829 10 D CB -0.024 40.779 40.800 0.004 0.000 1.024 10 D HN 0.429 nan 8.370 nan 0.000 0.490 11 L N 1.104 122.255 121.223 -0.120 0.000 2.313 11 L HA 0.216 4.557 4.340 0.000 0.000 0.282 11 L C 0.401 177.343 176.870 0.121 0.000 1.092 11 L CA -0.089 54.741 54.840 -0.016 0.000 0.831 11 L CB 0.415 42.485 42.059 0.019 0.000 1.159 11 L HN -0.049 nan 8.230 nan 0.000 0.442 12 H N 3.083 122.167 119.070 0.023 0.000 2.690 12 H HA 0.331 4.887 4.556 0.000 0.000 0.280 12 H C -0.341 175.004 175.328 0.028 0.000 1.138 12 H CA -0.926 55.127 56.048 0.008 0.000 1.241 12 H CB 1.187 30.958 29.762 0.016 0.000 1.394 12 H HN 0.454 nan 8.280 nan 0.000 0.489 13 V N 1.432 121.409 119.914 0.104 0.000 2.472 13 V HA 0.356 4.476 4.120 0.000 0.000 0.290 13 V C 0.622 176.733 176.094 0.028 0.000 1.037 13 V CA -1.097 61.238 62.300 0.059 0.000 0.908 13 V CB 1.543 33.288 31.823 -0.131 0.000 0.985 13 V HN 0.731 nan 8.190 nan 0.000 0.454 14 S N 2.273 118.020 115.700 0.078 0.000 2.558 14 S HA 0.112 4.582 4.470 0.000 0.000 0.288 14 S C 0.756 175.368 174.600 0.020 0.000 1.318 14 S CA 0.183 58.420 58.200 0.061 0.000 1.056 14 S CB 0.452 63.711 63.200 0.099 0.000 0.853 14 S HN 0.872 nan 8.310 nan 0.000 0.505 15 E N 0.055 120.261 120.200 0.010 0.000 2.160 15 E HA -0.122 4.228 4.350 0.000 0.000 0.195 15 E C 0.351 176.960 176.600 0.015 0.000 0.991 15 E CA 0.748 57.144 56.400 -0.006 0.000 0.810 15 E CB -0.068 29.631 29.700 -0.002 0.000 0.742 15 E HN 0.568 nan 8.360 nan 0.000 0.466 16 L N 0.798 122.051 121.223 0.049 0.000 2.264 16 L HA 0.358 4.698 4.340 0.000 0.000 0.289 16 L C 0.184 177.137 176.870 0.139 0.000 1.044 16 L CA -0.085 54.806 54.840 0.085 0.000 0.807 16 L CB 1.210 43.323 42.059 0.090 0.000 1.192 16 L HN -0.113 nan 8.230 nan 0.000 0.425 17 G N 3.405 112.312 108.800 0.180 0.000 2.568 17 G HA2 0.445 4.406 3.960 0.000 0.000 0.293 17 G HA3 0.445 4.406 3.960 0.000 0.000 0.293 17 G C -1.566 173.547 174.900 0.356 0.000 1.347 17 G CA -0.431 44.866 45.100 0.328 0.000 1.039 17 G HN 0.498 nan 8.290 nan 0.000 0.523 18 F N 0.254 120.316 119.950 0.186 0.000 2.536 18 F HA 0.605 5.133 4.527 0.001 0.000 0.322 18 F C 0.325 176.187 175.800 0.103 0.000 1.144 18 F CA -1.204 56.864 58.000 0.113 0.000 0.924 18 F CB 1.712 40.759 39.000 0.077 0.000 1.181 18 F HN 0.592 nan 8.300 nan 0.000 0.438 19 G N 4.510 113.004 108.800 -0.511 0.000 2.444 19 G HA2 0.224 4.184 3.960 0.000 0.000 0.303 19 G HA3 0.224 4.184 3.960 0.000 0.000 0.303 19 G C 0.471 174.847 174.900 -0.874 0.000 1.032 19 G CA -0.346 44.467 45.100 -0.477 0.000 1.137 19 G HN 1.003 nan 8.290 nan 0.000 0.430 20 C N 2.850 121.824 119.300 -0.542 0.000 2.437 20 C HA -0.075 4.385 4.460 0.000 0.000 0.283 20 C C 2.759 177.623 174.990 -0.211 0.000 1.424 20 C CA 0.340 59.146 59.018 -0.354 0.000 1.782 20 C CB -0.980 26.781 27.740 0.036 0.000 1.833 20 C HN 0.867 nan 8.230 nan 0.000 0.532 21 M N 1.824 121.253 119.600 -0.286 0.000 2.255 21 M HA -0.192 4.288 4.480 0.000 0.000 0.259 21 M C 2.215 178.343 176.300 -0.286 0.000 1.071 21 M CA 2.119 57.126 55.300 -0.488 0.000 1.074 21 M CB -0.145 31.955 32.600 -0.833 0.000 1.384 21 M HN 0.547 nan 8.290 nan 0.000 0.415 22 S N -0.476 115.082 115.700 -0.237 0.000 2.561 22 S HA 0.002 4.472 4.470 0.000 0.000 0.225 22 S C 1.539 176.157 174.600 0.029 0.000 0.977 22 S CA 0.212 58.346 58.200 -0.110 0.000 0.926 22 S CB -0.652 62.474 63.200 -0.123 0.000 0.769 22 S HN 0.607 nan 8.310 nan 0.000 0.533 23 L N 1.312 122.589 121.223 0.089 0.000 2.191 23 L HA 0.165 4.506 4.340 0.000 0.000 0.212 23 L C 1.707 178.675 176.870 0.163 0.000 1.103 23 L CA 0.748 55.712 54.840 0.207 0.000 0.769 23 L CB -1.322 40.915 42.059 0.295 0.000 0.908 23 L HN 0.702 nan 8.230 nan 0.000 0.438 24 G N -0.463 108.415 108.800 0.130 0.000 2.728 24 G HA2 -0.281 3.680 3.960 0.000 0.000 0.294 24 G HA3 -0.281 3.680 3.960 0.000 0.000 0.294 24 G C 0.372 175.418 174.900 0.244 0.000 1.342 24 G CA -0.109 45.069 45.100 0.130 0.000 0.866 24 G HN 0.206 nan 8.290 nan 0.000 0.534 25 T N -2.769 111.915 114.554 0.216 0.000 3.092 25 T HA 0.344 4.695 4.350 0.000 0.000 0.258 25 T C 0.368 175.288 174.700 0.365 0.000 1.031 25 T CA 1.026 63.307 62.100 0.301 0.000 0.925 25 T CB 0.365 69.314 68.868 0.135 0.000 1.036 25 T HN 0.688 nan 8.240 nan 0.000 0.544 26 D N 1.684 122.211 120.400 0.213 0.000 2.347 26 D HA 0.113 4.754 4.640 0.000 0.000 0.235 26 D C 0.816 177.005 176.300 -0.185 0.000 1.149 26 D CA -0.113 53.922 54.000 0.058 0.000 0.850 26 D CB 1.490 42.301 40.800 0.019 0.000 1.061 26 D HN 0.387 nan 8.370 nan 0.000 0.487 27 E N 2.260 122.257 120.200 -0.339 0.000 2.038 27 E HA -0.194 4.157 4.350 0.000 0.000 0.195 27 E C 1.192 177.501 176.600 -0.485 0.000 1.000 27 E CA 1.441 57.332 56.400 -0.849 0.000 0.803 27 E CB 0.311 29.711 29.700 -0.500 0.000 0.750 27 E HN 0.469 nan 8.360 nan 0.000 0.448 28 T N 0.766 115.174 114.554 -0.243 0.000 2.665 28 T HA -0.212 4.138 4.350 0.000 0.000 0.268 28 T C 1.836 176.450 174.700 -0.144 0.000 1.035 28 T CA 1.898 63.903 62.100 -0.159 0.000 1.151 28 T CB -0.250 68.563 68.868 -0.092 0.000 0.862 28 T HN 0.065 nan 8.240 nan 0.000 0.438 29 K N 1.622 121.948 120.400 -0.123 0.000 2.057 29 K HA 0.157 4.477 4.320 0.000 0.000 0.206 29 K C 2.283 178.832 176.600 -0.086 0.000 1.050 29 K CA 1.315 57.555 56.287 -0.079 0.000 0.935 29 K CB -0.796 31.681 32.500 -0.038 0.000 0.715 29 K HN 0.244 nan 8.250 nan 0.000 0.439 30 A N 1.080 123.812 122.820 -0.146 0.000 1.908 30 A HA -0.204 4.117 4.320 0.000 0.000 0.218 30 A C 2.115 179.634 177.584 -0.107 0.000 1.181 30 A CA 1.898 53.872 52.037 -0.105 0.000 0.627 30 A CB -0.530 18.340 19.000 -0.218 0.000 0.818 30 A HN 0.398 nan 8.150 nan 0.000 0.445 31 R N -0.911 119.482 120.500 -0.178 0.000 2.115 31 R HA -0.045 4.295 4.340 0.000 0.000 0.230 31 R C 2.428 178.673 176.300 -0.091 0.000 1.111 31 R CA 1.286 57.313 56.100 -0.122 0.000 0.976 31 R CB -0.273 29.948 30.300 -0.133 0.000 0.870 31 R HN 0.490 nan 8.270 nan 0.000 0.445 32 R N 0.535 120.983 120.500 -0.087 0.000 2.075 32 R HA -0.051 4.289 4.340 0.000 0.000 0.232 32 R C 2.284 178.537 176.300 -0.078 0.000 1.126 32 R CA 1.300 57.357 56.100 -0.071 0.000 0.963 32 R CB -0.318 29.947 30.300 -0.059 0.000 0.858 32 R HN 0.202 nan 8.270 nan 0.000 0.435 33 I N 0.564 121.088 120.570 -0.077 0.000 2.179 33 I HA -0.312 3.858 4.170 0.000 0.000 0.242 33 I C 2.496 178.486 176.117 -0.211 0.000 1.088 33 I CA 1.452 62.687 61.300 -0.108 0.000 1.357 33 I CB -0.192 37.786 38.000 -0.037 0.000 1.051 33 I HN 0.188 nan 8.210 nan 0.000 0.409 34 M N -0.003 119.490 119.600 -0.178 0.000 2.159 34 M HA -0.228 4.253 4.480 0.000 0.000 0.263 34 M C 1.772 177.978 176.300 -0.158 0.000 1.063 34 M CA 1.566 56.742 55.300 -0.207 0.000 1.110 34 M CB -0.539 32.010 32.600 -0.086 0.000 1.374 34 M HN 0.207 nan 8.290 nan 0.000 0.411 35 D N 0.269 120.604 120.400 -0.110 0.000 2.123 35 D HA -0.193 4.447 4.640 0.000 0.000 0.196 35 D C 1.822 178.069 176.300 -0.089 0.000 0.992 35 D CA 1.428 55.379 54.000 -0.082 0.000 0.833 35 D CB -0.199 40.564 40.800 -0.062 0.000 0.954 35 D HN 0.333 nan 8.370 nan 0.000 0.455 36 E N 0.370 120.505 120.200 -0.108 0.000 2.072 36 E HA -0.102 4.248 4.350 0.000 0.000 0.191 36 E C 2.116 178.644 176.600 -0.120 0.000 0.985 36 E CA 0.513 56.854 56.400 -0.098 0.000 0.801 36 E CB -0.208 29.438 29.700 -0.091 0.000 0.750 36 E HN -0.014 nan 8.360 nan 0.000 0.452 37 V N 0.860 120.647 119.914 -0.211 0.000 2.252 37 V HA -0.313 3.807 4.120 0.000 0.000 0.249 37 V C 2.435 178.458 176.094 -0.119 0.000 1.056 37 V CA 2.040 64.192 62.300 -0.247 0.000 1.022 37 V CB -0.536 30.968 31.823 -0.532 0.000 0.641 37 V HN 0.359 nan 8.190 nan 0.000 0.445 38 L N -0.470 120.692 121.223 -0.103 0.000 2.109 38 L HA -0.157 4.183 4.340 0.000 0.000 0.207 38 L C 2.577 179.432 176.870 -0.025 0.000 1.086 38 L CA 1.799 56.612 54.840 -0.045 0.000 0.760 38 L CB -0.670 41.367 42.059 -0.037 0.000 0.910 38 L HN 0.472 nan 8.230 nan 0.000 0.437 39 E N 0.970 121.150 120.200 -0.035 0.000 2.153 39 E HA -0.196 4.154 4.350 0.000 0.000 0.194 39 E C 1.971 178.568 176.600 -0.005 0.000 0.988 39 E CA 0.922 57.312 56.400 -0.018 0.000 0.811 39 E CB 0.074 29.759 29.700 -0.025 0.000 0.746 39 E HN 0.501 nan 8.360 nan 0.000 0.466 40 L N -0.497 120.720 121.223 -0.010 0.000 2.612 40 L HA 0.216 4.556 4.340 0.000 0.000 0.230 40 L C 1.263 178.149 176.870 0.027 0.000 1.140 40 L CA 0.440 55.285 54.840 0.007 0.000 0.896 40 L CB 0.277 42.336 42.059 -0.001 0.000 1.065 40 L HN 0.415 nan 8.230 nan 0.000 0.447 41 G N 0.690 109.505 108.800 0.026 0.000 2.157 41 G HA2 -0.257 3.704 3.960 0.000 0.000 0.239 41 G HA3 -0.257 3.704 3.960 0.000 0.000 0.239 41 G C 0.235 175.169 174.900 0.056 0.000 0.982 41 G CA -0.426 44.701 45.100 0.044 0.000 0.650 41 G HN 0.271 nan 8.290 nan 0.000 0.527 42 I N 1.588 122.190 120.570 0.052 0.000 2.556 42 I HA 0.177 4.347 4.170 0.000 0.000 0.284 42 I C 1.235 177.408 176.117 0.094 0.000 1.114 42 I CA 0.353 61.704 61.300 0.086 0.000 1.418 42 I CB 0.822 38.873 38.000 0.086 0.000 1.394 42 I HN 0.334 nan 8.210 nan 0.000 0.552 43 N N 5.403 124.186 118.700 0.138 0.000 2.171 43 N HA -0.035 4.706 4.740 0.000 0.000 0.212 43 N C -0.601 175.025 175.510 0.194 0.000 1.184 43 N CA -0.201 52.932 53.050 0.138 0.000 0.888 43 N CB 0.206 38.769 38.487 0.126 0.000 1.038 43 N HN 0.525 nan 8.380 nan 0.000 0.517 44 Y N 1.424 121.779 120.300 0.092 0.000 2.376 44 Y HA 0.529 5.080 4.550 0.000 0.000 0.326 44 Y C -1.379 174.602 175.900 0.135 0.000 0.970 44 Y CA -1.044 57.114 58.100 0.098 0.000 1.248 44 Y CB 0.868 39.379 38.460 0.085 0.000 1.117 44 Y HN -0.070 nan 8.280 nan 0.000 0.476 45 L N 5.913 126.967 121.223 -0.283 0.000 2.305 45 L HA 0.407 4.747 4.340 0.000 0.000 0.284 45 L C -1.064 175.623 176.870 -0.304 0.000 1.013 45 L CA -0.776 54.001 54.840 -0.106 0.000 0.819 45 L CB 1.750 43.823 42.059 0.023 0.000 1.227 45 L HN 0.597 nan 8.230 nan 0.000 0.417 46 D N 1.820 122.120 120.400 -0.168 0.000 2.381 46 D HA 0.444 5.085 4.640 0.000 0.000 0.235 46 D C -0.340 175.946 176.300 -0.023 0.000 1.068 46 D CA -0.058 53.863 54.000 -0.131 0.000 0.832 46 D CB 1.787 42.585 40.800 -0.003 0.000 1.101 46 D HN 0.476 nan 8.370 nan 0.000 0.515 47 T N 1.800 116.335 114.554 -0.032 0.000 2.676 47 T HA 0.891 5.241 4.350 0.000 0.000 0.269 47 T C -1.543 173.004 174.700 -0.255 0.000 0.952 47 T CA -0.325 61.783 62.100 0.015 0.000 1.040 47 T CB 1.048 69.930 68.868 0.024 0.000 1.352 47 T HN 0.539 nan 8.240 nan 0.000 0.554 48 A N 0.632 123.125 122.820 -0.546 0.000 2.589 48 A HA 0.551 4.871 4.320 0.000 0.000 0.296 48 A C 0.319 177.602 177.584 -0.501 0.000 1.062 48 A CA 0.051 51.616 52.037 -0.786 0.000 0.686 48 A CB 1.065 19.102 19.000 -1.604 0.000 1.282 48 A HN 0.834 nan 8.150 nan 0.000 0.404 49 D N 1.092 121.354 120.400 -0.229 0.000 2.178 49 D HA -0.186 4.455 4.640 0.000 0.000 0.201 49 D C 1.390 177.549 176.300 -0.235 0.000 0.980 49 D CA 1.518 55.488 54.000 -0.049 0.000 0.842 49 D CB -0.203 40.713 40.800 0.194 0.000 0.948 49 D HN 0.431 nan 8.370 nan 0.000 0.472 50 L N -0.388 120.618 121.223 -0.362 0.000 2.131 50 L HA -0.028 4.312 4.340 0.000 0.000 0.210 50 L C 0.014 176.572 176.870 -0.521 0.000 1.092 50 L CA 0.783 55.243 54.840 -0.633 0.000 0.759 50 L CB -0.807 40.950 42.059 -0.504 0.000 0.903 50 L HN -0.095 nan 8.230 nan 0.000 0.435 51 Y N 1.773 121.870 120.300 -0.339 0.000 2.650 51 Y HA 0.077 4.627 4.550 0.000 0.000 0.331 51 Y C 1.156 176.879 175.900 -0.296 0.000 1.165 51 Y CA -0.261 57.676 58.100 -0.272 0.000 1.473 51 Y CB -1.374 36.980 38.460 -0.176 0.000 1.224 51 Y HN 0.324 nan 8.280 nan 0.000 0.533 52 N N 1.689 120.327 118.700 -0.103 0.000 2.721 52 N HA -0.292 4.448 4.740 0.000 0.000 0.249 52 N C -0.591 174.787 175.510 -0.221 0.000 1.072 52 N CA 0.816 53.781 53.050 -0.143 0.000 0.710 52 N CB -0.959 37.444 38.487 -0.140 0.000 0.993 52 N HN 0.711 nan 8.380 nan 0.000 0.547 53 Q N -2.135 117.420 119.800 -0.408 0.000 2.423 53 Q HA -0.299 4.042 4.340 0.000 0.000 0.332 53 Q C 1.238 177.088 176.000 -0.250 0.000 1.355 53 Q CA 0.906 56.337 55.803 -0.619 0.000 0.947 53 Q CB -1.775 26.844 28.738 -0.199 0.000 1.189 53 Q HN 0.931 nan 8.270 nan 0.000 0.418 54 G N -0.726 107.917 108.800 -0.261 0.000 2.217 54 G HA2 -0.364 3.596 3.960 0.000 0.000 0.246 54 G HA3 -0.364 3.596 3.960 0.000 0.000 0.246 54 G C 0.396 175.216 174.900 -0.133 0.000 0.990 54 G CA 0.370 45.428 45.100 -0.071 0.000 0.627 54 G HN 0.429 nan 8.290 nan 0.000 0.522 55 L N 1.603 122.695 121.223 -0.219 0.000 2.141 55 L HA 0.189 4.529 4.340 0.000 0.000 0.209 55 L C 2.215 178.732 176.870 -0.588 0.000 1.094 55 L CA 2.734 57.328 54.840 -0.409 0.000 0.763 55 L CB -0.585 41.199 42.059 -0.458 0.000 0.908 55 L HN 0.471 nan 8.230 nan 0.000 0.437 56 N N -0.322 118.175 118.700 -0.338 0.000 2.069 56 N HA -0.240 4.500 4.740 0.000 0.000 0.191 56 N C 1.714 177.193 175.510 -0.053 0.000 1.031 56 N CA 1.747 54.700 53.050 -0.163 0.000 0.852 56 N CB 0.039 38.550 38.487 0.040 0.000 1.018 56 N HN 0.541 nan 8.380 nan 0.000 0.423 57 E N 0.447 120.612 120.200 -0.058 0.000 2.085 57 E HA -0.207 4.143 4.350 0.000 0.000 0.194 57 E C 2.147 178.748 176.600 0.002 0.000 0.994 57 E CA 1.037 57.425 56.400 -0.021 0.000 0.801 57 E CB -0.036 29.643 29.700 -0.034 0.000 0.743 57 E HN 0.494 nan 8.360 nan 0.000 0.453 58 Q N -0.334 119.443 119.800 -0.038 0.000 2.096 58 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 58 Q C 2.030 178.145 176.000 0.191 0.000 0.982 58 Q CA 1.248 57.070 55.803 0.031 0.000 0.850 58 Q CB -0.142 28.591 28.738 -0.008 0.000 0.901 58 Q HN 0.258 nan 8.270 nan 0.000 0.422 59 F N -0.007 119.959 119.950 0.026 0.000 2.146 59 F HA -0.152 4.375 4.527 0.001 0.000 0.298 59 F C 2.342 178.159 175.800 0.029 0.000 1.096 59 F CA 0.389 58.407 58.000 0.030 0.000 1.275 59 F CB -1.082 37.944 39.000 0.043 0.000 1.008 59 F HN -0.122 nan 8.300 nan 0.000 0.480 60 V N 0.195 120.250 119.914 0.234 0.000 2.332 60 V HA -0.262 3.858 4.120 0.000 0.000 0.248 60 V C 2.735 178.875 176.094 0.075 0.000 1.055 60 V CA 2.004 64.384 62.300 0.133 0.000 1.038 60 V CB -1.583 30.300 31.823 0.100 0.000 0.651 60 V HN 0.434 nan 8.190 nan 0.000 0.450 61 G N -0.385 108.453 108.800 0.063 0.000 2.440 61 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 61 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 61 G C 1.675 176.596 174.900 0.035 0.000 1.154 61 G CA 0.913 46.029 45.100 0.028 0.000 0.767 61 G HN 0.484 nan 8.290 nan 0.000 0.552 62 K N 0.487 120.927 120.400 0.068 0.000 2.057 62 K HA 0.092 4.412 4.320 0.000 0.000 0.206 62 K C 2.944 179.559 176.600 0.025 0.000 1.050 62 K CA 0.913 57.229 56.287 0.049 0.000 0.935 62 K CB -0.198 32.343 32.500 0.068 0.000 0.715 62 K HN 0.263 nan 8.250 nan 0.000 0.439 63 A N 1.163 124.003 122.820 0.033 0.000 1.933 63 A HA -0.095 4.225 4.320 0.000 0.000 0.218 63 A C 1.918 179.503 177.584 0.002 0.000 1.175 63 A CA 1.217 53.260 52.037 0.009 0.000 0.628 63 A CB -0.400 18.611 19.000 0.018 0.000 0.814 63 A HN 0.176 nan 8.150 nan 0.000 0.444 64 L N -0.912 120.314 121.223 0.005 0.000 2.567 64 L HA 0.090 4.430 4.340 0.000 0.000 0.225 64 L C 1.011 177.876 176.870 -0.008 0.000 1.119 64 L CA -0.090 54.746 54.840 -0.006 0.000 0.871 64 L CB -0.193 41.856 42.059 -0.016 0.000 1.036 64 L HN 0.276 nan 8.230 nan 0.000 0.459 65 K N 1.056 121.453 120.400 -0.004 0.000 2.472 65 K HA 0.113 4.433 4.320 0.000 0.000 0.280 65 K C 1.103 177.702 176.600 -0.002 0.000 1.028 65 K CA 0.949 57.234 56.287 -0.004 0.000 1.045 65 K CB 0.297 32.798 32.500 0.001 0.000 0.902 65 K HN 0.237 nan 8.250 nan 0.000 0.478 66 G N 3.829 112.629 108.800 -0.000 0.000 2.179 66 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 66 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 66 G C 0.216 175.120 174.900 0.006 0.000 0.977 66 G CA 0.633 45.736 45.100 0.004 0.000 0.641 66 G HN 0.763 nan 8.290 nan 0.000 0.533 67 R N -1.003 119.499 120.500 0.004 0.000 2.559 67 R HA 0.435 4.776 4.340 0.000 0.000 0.448 67 R C 1.221 177.525 176.300 0.007 0.000 0.953 67 R CA -0.176 55.929 56.100 0.008 0.000 1.086 67 R CB -0.006 30.296 30.300 0.004 0.000 1.491 67 R HN 0.126 nan 8.270 nan 0.000 0.597 68 R N 1.038 121.540 120.500 0.003 0.000 2.161 68 R HA 0.062 4.402 4.340 0.000 0.000 0.213 68 R C 0.874 177.184 176.300 0.017 0.000 1.055 68 R CA 1.103 57.195 56.100 -0.014 0.000 0.996 68 R CB 0.307 30.575 30.300 -0.054 0.000 0.901 68 R HN 0.281 nan 8.270 nan 0.000 0.456 69 Q N 0.637 120.470 119.800 0.056 0.000 2.226 69 Q HA -0.089 4.252 4.340 0.000 0.000 0.204 69 Q C 0.412 176.474 176.000 0.102 0.000 0.975 69 Q CA 1.134 57.004 55.803 0.113 0.000 0.866 69 Q CB 0.035 28.834 28.738 0.101 0.000 0.915 69 Q HN 0.354 nan 8.270 nan 0.000 0.440 70 D N -0.342 120.099 120.400 0.067 0.000 2.427 70 D HA 0.134 4.775 4.640 0.000 0.000 0.224 70 D C -0.006 176.334 176.300 0.067 0.000 1.157 70 D CA -0.017 54.023 54.000 0.067 0.000 0.828 70 D CB 0.768 41.600 40.800 0.053 0.000 0.974 70 D HN 0.079 nan 8.370 nan 0.000 0.498 71 I N 1.602 122.208 120.570 0.060 0.000 2.412 71 I HA 0.242 4.412 4.170 0.000 0.000 0.296 71 I C 0.264 176.417 176.117 0.059 0.000 0.987 71 I CA -0.825 60.506 61.300 0.051 0.000 1.180 71 I CB 1.910 39.920 38.000 0.016 0.000 1.340 71 I HN -0.208 nan 8.210 nan 0.000 0.455 72 I N 6.574 127.192 120.570 0.080 0.000 2.291 72 I HA 0.171 4.341 4.170 0.000 0.000 0.292 72 I C -0.129 175.950 176.117 -0.062 0.000 1.064 72 I CA -0.606 60.749 61.300 0.093 0.000 1.269 72 I CB 0.817 38.960 38.000 0.237 0.000 1.418 72 I HN 0.265 nan 8.210 nan 0.000 0.485 73 L N 7.232 128.409 121.223 -0.077 0.000 2.264 73 L HA 0.711 5.052 4.340 0.000 0.000 0.289 73 L C -0.014 176.775 176.870 -0.135 0.000 1.044 73 L CA -0.104 54.647 54.840 -0.148 0.000 0.807 73 L CB 1.208 43.182 42.059 -0.141 0.000 1.192 73 L HN 0.641 nan 8.230 nan 0.000 0.425 74 A N 3.600 126.289 122.820 -0.218 0.000 2.342 74 A HA 0.819 5.139 4.320 0.000 0.000 0.323 74 A C -0.275 177.266 177.584 -0.073 0.000 1.125 74 A CA -0.291 51.676 52.037 -0.116 0.000 0.785 74 A CB 1.500 20.384 19.000 -0.193 0.000 1.221 74 A HN 0.722 nan 8.150 nan 0.000 0.463 75 T N 0.626 115.198 114.554 0.029 0.000 2.669 75 T HA 0.692 5.043 4.350 0.000 0.000 0.283 75 T C -1.158 173.564 174.700 0.037 0.000 1.019 75 T CA -0.539 61.566 62.100 0.008 0.000 1.039 75 T CB 1.109 69.988 68.868 0.018 0.000 1.374 75 T HN 0.690 nan 8.240 nan 0.000 0.523 76 K N 0.281 120.637 120.400 -0.074 0.000 2.512 76 K HA 0.803 5.124 4.320 0.000 0.000 0.263 76 K C -1.816 174.721 176.600 -0.106 0.000 0.966 76 K CA -0.896 55.269 56.287 -0.204 0.000 0.851 76 K CB 2.562 34.721 32.500 -0.568 0.000 1.395 76 K HN 0.372 nan 8.250 nan 0.000 0.440 77 V N -0.561 119.286 119.914 -0.112 0.000 3.087 77 V HA 0.713 4.833 4.120 0.000 0.000 0.306 77 V C -0.152 175.980 176.094 0.063 0.000 1.187 77 V CA 0.727 63.007 62.300 -0.033 0.000 0.999 77 V CB 1.779 33.437 31.823 -0.277 0.000 1.049 77 V HN 1.018 nan 8.190 nan 0.000 0.431 78 G N 3.579 112.418 108.800 0.064 0.000 2.705 78 G HA2 -0.146 3.815 3.960 0.000 0.000 0.193 78 G HA3 -0.146 3.815 3.960 0.000 0.000 0.193 78 G C 0.007 174.739 174.900 -0.280 0.000 1.015 78 G CA -0.021 44.869 45.100 -0.350 0.000 0.743 78 G HN 0.727 nan 8.290 nan 0.000 0.476 79 N N 1.424 120.205 118.700 0.135 0.000 2.401 79 N HA 0.355 5.096 4.740 0.000 0.000 0.255 79 N C 0.045 175.572 175.510 0.028 0.000 1.110 79 N CA -0.034 53.097 53.050 0.136 0.000 0.949 79 N CB 1.342 39.754 38.487 -0.124 0.000 1.110 79 N HN 0.501 nan 8.380 nan 0.000 0.490 80 R N 2.786 123.101 120.500 -0.310 0.000 2.297 80 R HA 0.359 4.699 4.340 0.000 0.000 0.308 80 R C -0.806 175.435 176.300 -0.097 0.000 1.029 80 R CA -0.360 55.395 56.100 -0.575 0.000 0.929 80 R CB 0.302 29.654 30.300 -1.579 0.000 1.046 80 R HN 0.452 nan 8.270 nan 0.000 0.461 81 F N 0.240 120.174 119.950 -0.026 0.000 2.626 81 F HA 0.665 5.192 4.527 0.000 0.000 0.311 81 F C -1.459 174.414 175.800 0.123 0.000 1.088 81 F CA -1.217 56.860 58.000 0.129 0.000 0.949 81 F CB 1.698 40.770 39.000 0.120 0.000 1.322 81 F HN 0.369 nan 8.300 nan 0.000 0.461 82 E N 0.061 120.435 120.200 0.290 0.000 2.331 82 E HA 0.272 4.622 4.350 0.000 0.000 0.275 82 E C -1.633 175.114 176.600 0.246 0.000 0.895 82 E CA -1.072 55.435 56.400 0.178 0.000 0.753 82 E CB 1.902 31.684 29.700 0.137 0.000 1.216 82 E HN 0.568 nan 8.360 nan 0.000 0.434 83 Q N 0.911 120.827 119.800 0.193 0.000 2.269 83 Q HA 0.216 4.556 4.340 0.000 0.000 0.300 83 Q C 0.806 176.877 176.000 0.119 0.000 1.070 83 Q CA 1.414 57.308 55.803 0.151 0.000 0.957 83 Q CB 0.213 29.017 28.738 0.111 0.000 1.131 83 Q HN 0.936 nan 8.270 nan 0.000 0.377 84 G N 2.272 111.139 108.800 0.112 0.000 2.179 84 G HA2 -0.213 3.748 3.960 0.000 0.000 0.260 84 G HA3 -0.213 3.748 3.960 0.000 0.000 0.260 84 G C -0.192 174.764 174.900 0.093 0.000 0.977 84 G CA -0.149 45.004 45.100 0.087 0.000 0.641 84 G HN 0.390 nan 8.290 nan 0.000 0.533 85 K N 1.164 121.641 120.400 0.128 0.000 2.221 85 K HA 0.511 4.831 4.320 0.000 0.000 0.258 85 K C 0.331 177.028 176.600 0.162 0.000 0.944 85 K CA -0.672 55.695 56.287 0.134 0.000 0.823 85 K CB 1.505 34.102 32.500 0.162 0.000 1.113 85 K HN 0.323 nan 8.250 nan 0.000 0.431 86 E N 0.695 120.970 120.200 0.126 0.000 2.390 86 E HA 0.295 4.646 4.350 0.000 0.000 0.261 86 E C 0.863 177.561 176.600 0.164 0.000 1.076 86 E CA 0.288 56.764 56.400 0.127 0.000 0.905 86 E CB 0.600 30.340 29.700 0.067 0.000 0.984 86 E HN 0.739 nan 8.360 nan 0.000 0.427 87 G N 1.344 110.263 108.800 0.198 0.000 2.575 87 G HA2 -0.221 3.740 3.960 0.000 0.000 0.267 87 G HA3 -0.221 3.740 3.960 0.000 0.000 0.267 87 G C -0.823 174.364 174.900 0.479 0.000 1.264 87 G CA 0.480 45.671 45.100 0.151 0.000 0.935 87 G HN 0.765 nan 8.290 nan 0.000 0.568 88 W N -2.416 119.007 121.300 0.205 0.000 3.064 88 W HA 0.687 5.348 4.660 0.001 0.000 0.328 88 W C -0.977 175.742 176.519 0.332 0.000 1.210 88 W CA -1.097 56.405 57.345 0.261 0.000 1.178 88 W CB 0.107 29.676 29.460 0.182 0.000 1.416 88 W HN 1.328 nan 8.180 nan 0.000 0.568 89 W N 0.750 122.243 121.300 0.322 0.000 3.032 89 W HA 0.615 5.275 4.660 -0.000 0.000 0.341 89 W C -1.526 175.177 176.519 0.307 0.000 1.202 89 W CA -2.208 55.258 57.345 0.201 0.000 1.132 89 W CB 0.715 30.217 29.460 0.070 0.000 1.465 89 W HN 0.877 nan 8.180 nan 0.000 0.576 90 W N 3.805 125.222 121.300 0.194 0.000 2.335 90 W HA 0.313 4.973 4.660 0.001 0.000 0.307 90 W C -1.165 175.266 176.519 -0.145 0.000 1.117 90 W CA -0.062 57.281 57.345 -0.004 0.000 1.228 90 W CB 1.265 30.773 29.460 0.080 0.000 1.240 90 W HN 0.339 nan 8.180 nan 0.000 0.468 91 D N 8.619 128.387 120.400 -1.053 0.000 2.358 91 D HA 0.187 4.827 4.640 0.000 0.000 0.253 91 D C -2.015 173.710 176.300 -0.958 0.000 1.288 91 D CA -1.843 51.580 54.000 -0.962 0.000 0.950 91 D CB 1.870 41.916 40.800 -1.257 0.000 1.197 91 D HN 0.143 nan 8.370 nan 0.000 0.550 92 P HA 0.095 nan 4.420 nan 0.000 0.258 92 P C 0.129 177.287 177.300 -0.237 0.000 1.416 92 P CA -0.175 62.596 63.100 -0.548 0.000 0.927 92 P CB -0.095 31.433 31.700 -0.286 0.000 1.444 93 S N -0.342 115.244 115.700 -0.189 0.000 2.585 93 S HA 0.152 4.622 4.470 0.000 0.000 0.273 93 S C 1.424 175.958 174.600 -0.111 0.000 1.339 93 S CA -0.455 57.686 58.200 -0.099 0.000 1.028 93 S CB 1.654 64.823 63.200 -0.053 0.000 0.906 93 S HN -0.006 nan 8.310 nan 0.000 0.528 94 K N 1.599 121.933 120.400 -0.109 0.000 2.057 94 K HA -0.123 4.197 4.320 0.000 0.000 0.207 94 K C 2.182 178.705 176.600 -0.129 0.000 1.049 94 K CA 1.389 57.589 56.287 -0.145 0.000 0.931 94 K CB -0.873 31.560 32.500 -0.111 0.000 0.714 94 K HN 0.791 nan 8.250 nan 0.000 0.440 95 A N 0.275 123.050 122.820 -0.074 0.000 1.902 95 A HA -0.187 4.133 4.320 0.000 0.000 0.217 95 A C 2.083 179.625 177.584 -0.069 0.000 1.181 95 A CA 1.452 53.453 52.037 -0.060 0.000 0.623 95 A CB -0.891 18.095 19.000 -0.023 0.000 0.818 95 A HN 0.608 nan 8.150 nan 0.000 0.443 96 Y N 0.463 120.666 120.300 -0.162 0.000 2.133 96 Y HA -0.159 4.391 4.550 0.001 0.000 0.287 96 Y C 2.005 177.785 175.900 -0.201 0.000 1.134 96 Y CA 1.667 59.650 58.100 -0.195 0.000 1.133 96 Y CB -0.391 37.909 38.460 -0.267 0.000 0.987 96 Y HN 0.248 nan 8.280 nan 0.000 0.502 97 I N 0.438 120.763 120.570 -0.408 0.000 2.208 97 I HA -0.350 3.820 4.170 0.000 0.000 0.245 97 I C 2.201 178.106 176.117 -0.353 0.000 1.097 97 I CA 1.816 62.834 61.300 -0.469 0.000 1.363 97 I CB -0.394 37.319 38.000 -0.477 0.000 1.051 97 I HN 0.199 nan 8.210 nan 0.000 0.413 98 K N 0.132 120.367 120.400 -0.276 0.000 2.365 98 K HA -0.087 4.233 4.320 0.000 0.000 0.199 98 K C 1.813 178.294 176.600 -0.199 0.000 1.045 98 K CA 0.672 56.841 56.287 -0.197 0.000 0.962 98 K CB 0.073 32.481 32.500 -0.155 0.000 0.759 98 K HN 0.320 nan 8.250 nan 0.000 0.469 99 E N 0.620 120.667 120.200 -0.255 0.000 2.102 99 E HA -0.025 4.325 4.350 0.000 0.000 0.190 99 E C 2.065 178.489 176.600 -0.292 0.000 0.971 99 E CA 0.652 56.912 56.400 -0.234 0.000 0.821 99 E CB -0.032 29.549 29.700 -0.200 0.000 0.777 99 E HN 0.220 nan 8.360 nan 0.000 0.460 100 A N 1.442 123.964 122.820 -0.496 0.000 1.972 100 A HA -0.129 4.192 4.320 0.000 0.000 0.219 100 A C 2.454 179.913 177.584 -0.209 0.000 1.169 100 A CA 1.329 53.089 52.037 -0.461 0.000 0.635 100 A CB -0.768 17.736 19.000 -0.827 0.000 0.810 100 A HN 0.156 nan 8.150 nan 0.000 0.446 101 V N 0.102 119.919 119.914 -0.162 0.000 2.490 101 V HA -0.263 3.857 4.120 0.000 0.000 0.250 101 V C 2.268 178.246 176.094 -0.193 0.000 1.061 101 V CA 2.568 64.748 62.300 -0.200 0.000 1.064 101 V CB -0.557 31.066 31.823 -0.333 0.000 0.670 101 V HN 0.644 nan 8.190 nan 0.000 0.461 102 K N -0.454 119.850 120.400 -0.160 0.000 2.148 102 K HA -0.145 4.175 4.320 0.000 0.000 0.204 102 K C 1.807 178.347 176.600 -0.100 0.000 1.050 102 K CA 1.621 57.834 56.287 -0.124 0.000 0.942 102 K CB -0.260 32.176 32.500 -0.107 0.000 0.724 102 K HN 0.508 nan 8.250 nan 0.000 0.446 103 D N 0.437 120.779 120.400 -0.098 0.000 2.117 103 D HA -0.079 4.562 4.640 0.000 0.000 0.198 103 D C 1.939 178.213 176.300 -0.043 0.000 0.982 103 D CA 1.021 54.983 54.000 -0.062 0.000 0.828 103 D CB -0.116 40.646 40.800 -0.063 0.000 0.967 103 D HN -0.023 nan 8.370 nan 0.000 0.464 104 S N 0.528 116.195 115.700 -0.055 0.000 2.368 104 S HA -0.063 4.408 4.470 0.000 0.000 0.225 104 S C 2.218 176.768 174.600 -0.084 0.000 1.030 104 S CA 0.491 58.660 58.200 -0.052 0.000 0.999 104 S CB -0.195 62.973 63.200 -0.053 0.000 0.844 104 S HN 0.229 nan 8.310 nan 0.000 0.459 105 L N 1.001 122.155 121.223 -0.116 0.000 2.046 105 L HA -0.128 4.213 4.340 0.000 0.000 0.208 105 L C 2.733 179.558 176.870 -0.076 0.000 1.077 105 L CA 1.364 56.136 54.840 -0.113 0.000 0.747 105 L CB -0.464 41.525 42.059 -0.118 0.000 0.896 105 L HN 0.278 nan 8.230 nan 0.000 0.432 106 R N 0.475 120.940 120.500 -0.059 0.000 2.080 106 R HA -0.176 4.164 4.340 0.000 0.000 0.236 106 R C 2.482 178.766 176.300 -0.026 0.000 1.137 106 R CA 1.597 57.675 56.100 -0.037 0.000 0.943 106 R CB -0.119 30.163 30.300 -0.031 0.000 0.846 106 R HN 0.256 nan 8.270 nan 0.000 0.431 107 R N 0.153 120.640 120.500 -0.022 0.000 2.096 107 R HA -0.076 4.264 4.340 0.000 0.000 0.235 107 R C 2.244 178.537 176.300 -0.012 0.000 1.127 107 R CA 1.307 57.401 56.100 -0.009 0.000 0.968 107 R CB -0.262 30.035 30.300 -0.004 0.000 0.861 107 R HN 0.297 nan 8.270 nan 0.000 0.440 108 L N 0.872 122.074 121.223 -0.035 0.000 2.552 108 L HA -0.025 4.315 4.340 0.000 0.000 0.227 108 L C 0.320 177.160 176.870 -0.050 0.000 1.146 108 L CA 0.384 55.197 54.840 -0.045 0.000 0.858 108 L CB -0.247 41.764 42.059 -0.080 0.000 0.969 108 L HN 0.248 nan 8.230 nan 0.000 0.451 109 Q N 0.043 119.818 119.800 -0.041 0.000 2.468 109 Q HA -0.214 4.126 4.340 0.000 0.000 0.289 109 Q C 0.197 176.163 176.000 -0.056 0.000 1.299 109 Q CA 0.920 56.701 55.803 -0.036 0.000 0.838 109 Q CB -1.829 26.899 28.738 -0.017 0.000 1.195 109 Q HN 0.451 nan 8.270 nan 0.000 0.456 110 T N -1.140 113.364 114.554 -0.083 0.000 2.843 110 T HA 0.372 4.722 4.350 0.000 0.000 0.302 110 T C -0.473 174.173 174.700 -0.090 0.000 1.232 110 T CA -0.099 61.933 62.100 -0.114 0.000 1.009 110 T CB 1.422 70.148 68.868 -0.238 0.000 1.254 110 T HN 0.245 nan 8.240 nan 0.000 0.504 111 D N 0.505 120.884 120.400 -0.035 0.000 2.398 111 D HA 0.184 4.824 4.640 0.000 0.000 0.210 111 D C 0.046 176.403 176.300 0.095 0.000 1.094 111 D CA 0.070 54.084 54.000 0.022 0.000 0.839 111 D CB -0.250 40.585 40.800 0.058 0.000 0.963 111 D HN 0.569 nan 8.370 nan 0.000 0.506 112 Y N -1.658 118.601 120.300 -0.068 0.000 2.571 112 Y HA 0.645 5.196 4.550 0.000 0.000 0.341 112 Y C -1.538 174.316 175.900 -0.077 0.000 1.076 112 Y CA -1.825 56.229 58.100 -0.078 0.000 1.029 112 Y CB 0.946 39.371 38.460 -0.057 0.000 1.308 112 Y HN -0.248 nan 8.280 nan 0.000 0.461 113 I N 2.799 123.338 120.570 -0.052 0.000 2.441 113 I HA 0.307 4.477 4.170 0.000 0.000 0.295 113 I C -0.262 175.926 176.117 0.118 0.000 0.994 113 I CA -0.384 60.860 61.300 -0.093 0.000 1.144 113 I CB 1.935 39.846 38.000 -0.149 0.000 1.314 113 I HN 0.798 nan 8.210 nan 0.000 0.445 114 D N 3.811 124.284 120.400 0.122 0.000 2.103 114 D HA -0.018 4.622 4.640 0.000 0.000 0.199 114 D C -0.106 176.357 176.300 0.271 0.000 0.978 114 D CA 1.304 55.451 54.000 0.246 0.000 0.829 114 D CB 0.257 41.192 40.800 0.225 0.000 0.981 114 D HN 0.145 nan 8.370 nan 0.000 0.464 115 L N 0.042 121.394 121.223 0.214 0.000 2.441 115 L HA 0.353 4.693 4.340 0.000 0.000 0.270 115 L C -1.991 175.033 176.870 0.257 0.000 0.973 115 L CA -1.009 53.981 54.840 0.250 0.000 0.842 115 L CB 1.430 43.630 42.059 0.235 0.000 1.239 115 L HN -0.131 nan 8.230 nan 0.000 0.406 116 Y N 3.901 124.272 120.300 0.119 0.000 2.331 116 Y HA 0.617 5.167 4.550 0.001 0.000 0.338 116 Y C -0.731 175.190 175.900 0.034 0.000 0.976 116 Y CA -0.633 57.536 58.100 0.115 0.000 1.137 116 Y CB 1.336 39.932 38.460 0.227 0.000 1.172 116 Y HN 0.648 nan 8.280 nan 0.000 0.478 117 Q N 4.983 124.732 119.800 -0.085 0.000 2.337 117 Q HA 0.375 4.716 4.340 0.000 0.000 0.266 117 Q C -1.382 174.517 176.000 -0.168 0.000 1.023 117 Q CA -1.389 54.301 55.803 -0.189 0.000 0.829 117 Q CB 2.893 31.568 28.738 -0.104 0.000 1.306 117 Q HN 0.651 nan 8.270 nan 0.000 0.449 118 L N 2.566 123.721 121.223 -0.114 0.000 2.513 118 L HA -0.006 4.334 4.340 0.000 0.000 0.272 118 L C -0.104 176.877 176.870 0.186 0.000 1.187 118 L CA 0.849 55.776 54.840 0.145 0.000 0.895 118 L CB -0.005 42.148 42.059 0.156 0.000 1.147 118 L HN 0.665 nan 8.230 nan 0.000 0.483 119 H N 5.453 124.661 119.070 0.231 0.000 2.768 119 H HA 0.456 5.012 4.556 0.001 0.000 0.219 119 H C 0.681 176.063 175.328 0.090 0.000 1.898 119 H CA 0.291 56.428 56.048 0.147 0.000 1.313 119 H CB -0.228 29.613 29.762 0.131 0.000 1.701 119 H HN 0.914 nan 8.280 nan 0.000 0.534 120 G N 0.480 109.333 108.800 0.088 0.000 2.348 120 G HA2 0.244 4.204 3.960 0.000 0.000 0.199 120 G HA3 0.244 4.204 3.960 0.000 0.000 0.199 120 G C -0.123 174.633 174.900 -0.240 0.000 1.235 120 G CA -0.588 44.353 45.100 -0.265 0.000 1.264 120 G HN 1.057 nan 8.290 nan 0.000 0.543 121 G N -2.231 106.250 108.800 -0.532 0.000 2.402 121 G HA2 0.625 4.586 3.960 0.000 0.000 0.666 121 G HA3 0.625 4.586 3.960 0.000 0.000 0.666 121 G C -0.348 174.423 174.900 -0.216 0.000 1.402 121 G CA 0.854 45.905 45.100 -0.082 0.000 0.920 121 G HN 2.785 nan 8.290 nan 0.000 0.651 122 T N -1.507 113.042 114.554 -0.008 0.000 2.896 122 T HA 0.668 5.019 4.350 0.000 0.000 0.297 122 T C 1.569 176.313 174.700 0.072 0.000 1.108 122 T CA -0.125 61.947 62.100 -0.046 0.000 1.004 122 T CB 1.596 70.428 68.868 -0.060 0.000 1.159 122 T HN 1.803 nan 8.240 nan 0.000 0.499 123 I N -1.300 119.292 120.570 0.037 0.000 3.444 123 I HA 0.228 4.399 4.170 0.000 0.000 0.287 123 I C 0.660 176.819 176.117 0.069 0.000 1.302 123 I CA 0.478 61.813 61.300 0.059 0.000 1.368 123 I CB -0.316 37.705 38.000 0.036 0.000 1.048 123 I HN 0.403 nan 8.210 nan 0.000 0.487 124 D N 1.320 121.770 120.400 0.083 0.000 2.349 124 D HA 0.021 4.661 4.640 0.000 0.000 0.215 124 D C 0.314 176.688 176.300 0.123 0.000 1.016 124 D CA 0.434 54.490 54.000 0.092 0.000 0.870 124 D CB -0.098 40.755 40.800 0.088 0.000 0.917 124 D HN 0.422 nan 8.370 nan 0.000 0.524 125 D N 1.472 121.975 120.400 0.173 0.000 2.378 125 D HA 0.045 4.686 4.640 0.000 0.000 0.238 125 D C -1.926 174.444 176.300 0.118 0.000 1.180 125 D CA -1.071 53.046 54.000 0.195 0.000 0.895 125 D CB 0.344 41.321 40.800 0.296 0.000 1.192 125 D HN 0.047 nan 8.370 nan 0.000 0.438 126 P HA 0.189 nan 4.420 nan 0.000 0.238 126 P C 0.850 178.175 177.300 0.042 0.000 1.794 126 P CA -0.032 63.096 63.100 0.048 0.000 1.088 126 P CB -0.118 31.600 31.700 0.029 0.000 1.923 127 I N 0.674 121.263 120.570 0.032 0.000 2.208 127 I HA -0.238 3.932 4.170 0.000 0.000 0.245 127 I C 1.646 177.737 176.117 -0.044 0.000 1.097 127 I CA 1.444 62.737 61.300 -0.012 0.000 1.363 127 I CB -0.299 37.629 38.000 -0.120 0.000 1.051 127 I HN 0.125 nan 8.210 nan 0.000 0.413 128 D N 0.429 120.807 120.400 -0.036 0.000 2.144 128 D HA -0.230 4.410 4.640 0.000 0.000 0.199 128 D C 2.007 178.303 176.300 -0.007 0.000 0.984 128 D CA 1.174 55.159 54.000 -0.025 0.000 0.834 128 D CB -0.187 40.603 40.800 -0.016 0.000 0.955 128 D HN 0.453 nan 8.370 nan 0.000 0.465 129 E N 0.027 120.224 120.200 -0.006 0.000 2.072 129 E HA -0.118 4.232 4.350 0.000 0.000 0.190 129 E C 1.622 178.203 176.600 -0.031 0.000 0.982 129 E CA 1.135 57.523 56.400 -0.019 0.000 0.803 129 E CB 0.176 29.864 29.700 -0.020 0.000 0.755 129 E HN 0.092 nan 8.360 nan 0.000 0.453 130 T N 1.417 115.976 114.554 0.007 0.000 2.720 130 T HA -0.150 4.200 4.350 0.000 0.000 0.268 130 T C 1.898 176.638 174.700 0.067 0.000 1.037 130 T CA 1.399 63.508 62.100 0.015 0.000 1.144 130 T CB -0.208 68.784 68.868 0.206 0.000 0.864 130 T HN 0.186 nan 8.240 nan 0.000 0.444 131 I N 0.926 121.583 120.570 0.145 0.000 2.163 131 I HA -0.182 3.988 4.170 0.000 0.000 0.243 131 I C 2.664 178.795 176.117 0.024 0.000 1.085 131 I CA 1.450 62.851 61.300 0.169 0.000 1.347 131 I CB -0.396 37.680 38.000 0.127 0.000 1.044 131 I HN 0.306 nan 8.210 nan 0.000 0.408 132 E N 0.768 120.964 120.200 -0.008 0.000 2.160 132 E HA -0.233 4.117 4.350 0.000 0.000 0.195 132 E C 2.323 178.868 176.600 -0.091 0.000 0.991 132 E CA 1.195 57.574 56.400 -0.035 0.000 0.810 132 E CB -0.169 29.511 29.700 -0.033 0.000 0.742 132 E HN 0.537 nan 8.360 nan 0.000 0.466 133 A N 0.814 123.535 122.820 -0.164 0.000 1.865 133 A HA -0.198 4.122 4.320 0.000 0.000 0.217 133 A C 1.875 179.292 177.584 -0.280 0.000 1.191 133 A CA 1.378 53.256 52.037 -0.266 0.000 0.623 133 A CB -0.820 17.929 19.000 -0.419 0.000 0.826 133 A HN 0.188 nan 8.150 nan 0.000 0.444 134 F N 0.351 120.145 119.950 -0.260 0.000 2.171 134 F HA -0.103 4.424 4.527 0.000 0.000 0.300 134 F C 2.541 178.131 175.800 -0.351 0.000 1.090 134 F CA 1.450 59.205 58.000 -0.408 0.000 1.293 134 F CB -0.341 38.032 39.000 -1.045 0.000 1.013 134 F HN 0.206 nan 8.300 nan 0.000 0.486 135 E N 0.410 120.531 120.200 -0.131 0.000 2.110 135 E HA -0.187 4.164 4.350 0.000 0.000 0.193 135 E C 2.071 178.676 176.600 0.008 0.000 0.988 135 E CA 1.186 57.586 56.400 -0.001 0.000 0.804 135 E CB -0.346 29.379 29.700 0.042 0.000 0.745 135 E HN 0.565 nan 8.360 nan 0.000 0.458 136 E N 0.505 120.690 120.200 -0.026 0.000 2.072 136 E HA -0.076 4.274 4.350 0.000 0.000 0.190 136 E C 2.337 178.924 176.600 -0.022 0.000 0.982 136 E CA 0.455 56.839 56.400 -0.027 0.000 0.803 136 E CB -0.056 29.616 29.700 -0.047 0.000 0.755 136 E HN 0.170 nan 8.360 nan 0.000 0.453 137 L N 1.105 122.316 121.223 -0.020 0.000 2.083 137 L HA -0.205 4.135 4.340 0.000 0.000 0.209 137 L C 2.628 179.509 176.870 0.018 0.000 1.083 137 L CA 1.204 56.043 54.840 -0.003 0.000 0.752 137 L CB -0.360 41.717 42.059 0.029 0.000 0.899 137 L HN 0.068 nan 8.230 nan 0.000 0.433 138 K N 0.082 120.512 120.400 0.050 0.000 2.025 138 K HA -0.202 4.118 4.320 0.000 0.000 0.207 138 K C 2.148 178.746 176.600 -0.004 0.000 1.049 138 K CA 1.333 57.642 56.287 0.038 0.000 0.933 138 K CB -0.002 32.562 32.500 0.107 0.000 0.714 138 K HN 0.317 nan 8.250 nan 0.000 0.438 139 Q N 0.368 120.172 119.800 0.006 0.000 2.096 139 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 139 Q C 1.709 177.696 176.000 -0.021 0.000 0.982 139 Q CA 1.882 57.681 55.803 -0.007 0.000 0.850 139 Q CB 0.018 28.756 28.738 -0.001 0.000 0.901 139 Q HN 0.447 nan 8.270 nan 0.000 0.422 140 E N -1.016 119.171 120.200 -0.023 0.000 2.347 140 E HA -0.039 4.311 4.350 0.000 0.000 0.196 140 E C 0.989 177.567 176.600 -0.036 0.000 1.008 140 E CA 0.425 56.807 56.400 -0.030 0.000 0.852 140 E CB 0.151 29.832 29.700 -0.032 0.000 0.783 140 E HN 0.538 nan 8.360 nan 0.000 0.505 141 G N 0.400 109.176 108.800 -0.040 0.000 2.157 141 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 141 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 141 G C 1.055 175.943 174.900 -0.021 0.000 0.979 141 G CA 0.352 45.421 45.100 -0.052 0.000 0.650 141 G HN 0.224 nan 8.290 nan 0.000 0.529 142 V N 0.884 120.787 119.914 -0.017 0.000 2.427 142 V HA 0.128 4.248 4.120 0.000 0.000 0.248 142 V C 1.622 177.717 176.094 0.001 0.000 1.051 142 V CA 2.174 64.462 62.300 -0.020 0.000 1.048 142 V CB -0.424 31.358 31.823 -0.067 0.000 0.666 142 V HN 0.841 nan 8.190 nan 0.000 0.456 143 I N -3.668 116.913 120.570 0.018 0.000 2.934 143 I HA 0.513 4.683 4.170 0.000 0.000 0.306 143 I C 0.893 177.026 176.117 0.028 0.000 1.110 143 I CA -0.917 60.422 61.300 0.066 0.000 1.019 143 I CB 2.207 40.286 38.000 0.133 0.000 1.227 143 I HN -0.241 nan 8.210 nan 0.000 0.434 144 R N 1.918 122.432 120.500 0.024 0.000 2.090 144 R HA 0.262 4.602 4.340 0.000 0.000 0.219 144 R C -0.566 175.389 176.300 -0.576 0.000 1.100 144 R CA 1.008 56.955 56.100 -0.256 0.000 0.991 144 R CB 0.090 30.302 30.300 -0.146 0.000 0.893 144 R HN 0.607 nan 8.270 nan 0.000 0.443 145 Y N -1.513 118.889 120.300 0.170 0.000 2.625 145 Y HA 0.310 4.861 4.550 0.000 0.000 0.338 145 Y C -0.873 175.163 175.900 0.227 0.000 1.123 145 Y CA -1.690 56.506 58.100 0.160 0.000 1.046 145 Y CB 1.400 39.897 38.460 0.062 0.000 1.299 145 Y HN -0.066 nan 8.280 nan 0.000 0.464 146 Y N -1.117 119.279 120.300 0.159 0.000 2.605 146 Y HA 1.028 5.578 4.550 0.000 0.000 0.343 146 Y C -0.345 175.463 175.900 -0.153 0.000 1.036 146 Y CA -1.521 56.522 58.100 -0.095 0.000 1.065 146 Y CB 1.688 39.906 38.460 -0.402 0.000 1.288 146 Y HN 0.737 nan 8.280 nan 0.000 0.481 147 G N 0.800 109.487 108.800 -0.188 0.000 2.749 147 G HA2 0.654 4.615 3.960 0.000 0.000 0.300 147 G HA3 0.654 4.615 3.960 0.000 0.000 0.300 147 G C -1.753 172.979 174.900 -0.279 0.000 1.352 147 G CA -0.758 44.209 45.100 -0.221 0.000 0.789 147 G HN 1.193 nan 8.290 nan 0.000 0.509 148 I N -2.671 117.756 120.570 -0.239 0.000 2.934 148 I HA 0.818 4.989 4.170 0.000 0.000 0.306 148 I C -0.832 175.201 176.117 -0.140 0.000 1.110 148 I CA -0.996 60.152 61.300 -0.253 0.000 1.019 148 I CB 2.525 40.280 38.000 -0.409 0.000 1.227 148 I HN 0.463 nan 8.210 nan 0.000 0.434 149 S N 2.887 118.534 115.700 -0.090 0.000 2.520 149 S HA 0.655 5.126 4.470 0.000 0.000 0.324 149 S C -0.784 173.784 174.600 -0.054 0.000 1.069 149 S CA -0.204 57.976 58.200 -0.034 0.000 1.121 149 S CB 0.321 63.532 63.200 0.018 0.000 0.971 149 S HN 0.787 nan 8.310 nan 0.000 0.463 150 S N 3.816 119.464 115.700 -0.087 0.000 2.535 150 S HA 0.495 4.965 4.470 0.000 0.000 0.272 150 S C -0.245 174.256 174.600 -0.165 0.000 1.149 150 S CA -0.794 57.316 58.200 -0.150 0.000 0.888 150 S CB 0.930 64.010 63.200 -0.200 0.000 1.110 150 S HN 0.819 nan 8.310 nan 0.000 0.463 151 I N 0.895 121.321 120.570 -0.241 0.000 3.762 151 I HA 0.546 4.717 4.170 0.000 0.000 0.333 151 I C 0.022 175.694 176.117 -0.742 0.000 1.566 151 I CA -0.600 60.463 61.300 -0.395 0.000 1.129 151 I CB 0.136 38.004 38.000 -0.219 0.000 1.218 151 I HN 0.210 nan 8.210 nan 0.000 0.456 152 R N 1.977 122.161 120.500 -0.528 0.000 2.215 152 R HA 0.363 4.703 4.340 0.000 0.000 0.336 152 R C -1.898 174.097 176.300 -0.509 0.000 0.996 152 R CA -1.595 54.208 56.100 -0.495 0.000 0.847 152 R CB 1.161 31.221 30.300 -0.401 0.000 1.127 152 R HN -0.009 nan 8.270 nan 0.000 0.465 153 P HA -0.183 nan 4.420 nan 0.000 0.218 153 P C 0.561 177.580 177.300 -0.467 0.000 1.148 153 P CA 1.201 63.763 63.100 -0.897 0.000 0.822 153 P CB 0.236 31.093 31.700 -1.406 0.000 0.784 154 N N -0.693 117.852 118.700 -0.259 0.000 2.188 154 N HA -0.107 4.633 4.740 0.000 0.000 0.184 154 N C 1.436 176.901 175.510 -0.075 0.000 1.018 154 N CA 1.330 54.310 53.050 -0.117 0.000 0.858 154 N CB -1.674 36.791 38.487 -0.038 0.000 0.989 154 N HN 0.019 nan 8.380 nan 0.000 0.426 155 V N 1.213 121.073 119.914 -0.090 0.000 2.307 155 V HA -0.114 4.007 4.120 0.000 0.000 0.245 155 V C 2.437 178.569 176.094 0.064 0.000 1.045 155 V CA 1.235 63.546 62.300 0.019 0.000 1.024 155 V CB -0.552 31.247 31.823 -0.040 0.000 0.651 155 V HN 0.236 nan 8.190 nan 0.000 0.449 156 I N -0.389 120.128 120.570 -0.088 0.000 2.208 156 I HA -0.288 3.883 4.170 0.000 0.000 0.245 156 I C 2.585 178.684 176.117 -0.030 0.000 1.097 156 I CA 1.734 62.989 61.300 -0.075 0.000 1.363 156 I CB -0.369 37.517 38.000 -0.190 0.000 1.051 156 I HN 0.269 nan 8.210 nan 0.000 0.413 157 K N 0.211 120.572 120.400 -0.065 0.000 2.057 157 K HA -0.172 4.148 4.320 0.000 0.000 0.207 157 K C 2.096 178.689 176.600 -0.012 0.000 1.049 157 K CA 1.114 57.387 56.287 -0.023 0.000 0.931 157 K CB -0.061 32.444 32.500 0.009 0.000 0.714 157 K HN 0.212 nan 8.250 nan 0.000 0.440 158 E N 0.198 120.401 120.200 0.004 0.000 2.051 158 E HA -0.174 4.177 4.350 0.000 0.000 0.192 158 E C 2.011 178.559 176.600 -0.087 0.000 0.991 158 E CA 1.413 57.791 56.400 -0.036 0.000 0.799 158 E CB -0.358 29.314 29.700 -0.046 0.000 0.748 158 E HN 0.384 nan 8.360 nan 0.000 0.449 159 Y N 0.842 121.126 120.300 -0.026 0.000 2.242 159 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 159 Y C 2.413 178.271 175.900 -0.069 0.000 1.137 159 Y CA 0.793 58.885 58.100 -0.013 0.000 1.181 159 Y CB -0.278 38.177 38.460 -0.009 0.000 0.989 159 Y HN -0.026 nan 8.280 nan 0.000 0.527 160 L N -0.429 120.772 121.223 -0.037 0.000 2.093 160 L HA -0.223 4.117 4.340 0.000 0.000 0.208 160 L C 2.342 179.084 176.870 -0.214 0.000 1.085 160 L CA 1.277 55.946 54.840 -0.285 0.000 0.755 160 L CB -0.381 41.303 42.059 -0.624 0.000 0.904 160 L HN 0.122 nan 8.230 nan 0.000 0.435 161 K N 0.156 120.505 120.400 -0.085 0.000 2.116 161 K HA -0.042 4.278 4.320 0.000 0.000 0.203 161 K C 1.986 178.604 176.600 0.029 0.000 1.052 161 K CA 1.125 57.428 56.287 0.028 0.000 0.952 161 K CB 0.091 32.608 32.500 0.030 0.000 0.729 161 K HN 0.309 nan 8.250 nan 0.000 0.446 162 R N 0.212 120.703 120.500 -0.016 0.000 2.404 162 R HA 0.071 4.412 4.340 0.000 0.000 0.237 162 R C 0.793 177.105 176.300 0.021 0.000 0.907 162 R CA -0.046 56.044 56.100 -0.018 0.000 1.063 162 R CB 0.884 31.131 30.300 -0.087 0.000 1.134 162 R HN 0.069 nan 8.270 nan 0.000 0.529 163 S N -0.876 114.860 115.700 0.059 0.000 2.745 163 S HA 0.346 4.816 4.470 0.000 0.000 0.306 163 S C -0.138 174.540 174.600 0.130 0.000 1.137 163 S CA -0.981 57.325 58.200 0.176 0.000 0.900 163 S CB 1.476 64.876 63.200 0.332 0.000 1.176 163 S HN -0.037 nan 8.310 nan 0.000 0.520 164 N N 1.248 120.029 118.700 0.134 0.000 2.380 164 N HA 0.255 4.995 4.740 0.000 0.000 0.255 164 N C 0.224 175.470 175.510 -0.440 0.000 1.158 164 N CA -0.205 52.812 53.050 -0.056 0.000 0.878 164 N CB -0.210 38.321 38.487 0.073 0.000 1.138 164 N HN 0.772 nan 8.380 nan 0.000 0.509 165 I N -1.656 118.636 120.570 -0.464 0.000 2.872 165 I HA -0.055 4.115 4.170 0.000 0.000 0.291 165 I C 1.478 177.416 176.117 -0.298 0.000 1.216 165 I CA -0.201 60.771 61.300 -0.547 0.000 1.424 165 I CB 0.666 38.514 38.000 -0.252 0.000 1.351 165 I HN -0.179 nan 8.210 nan 0.000 0.592 166 V N 1.079 120.834 119.914 -0.265 0.000 3.661 166 V HA 0.312 4.432 4.120 0.000 0.000 0.271 166 V C 0.614 176.622 176.094 -0.144 0.000 1.315 166 V CA 0.748 62.940 62.300 -0.180 0.000 1.072 166 V CB -0.860 30.830 31.823 -0.222 0.000 0.830 166 V HN 0.992 nan 8.190 nan 0.000 0.443 167 S N -0.296 115.322 115.700 -0.137 0.000 2.570 167 S HA 0.819 5.290 4.470 0.000 0.000 0.270 167 S C -1.233 173.308 174.600 -0.098 0.000 1.149 167 S CA -0.706 57.433 58.200 -0.103 0.000 0.837 167 S CB 2.161 65.314 63.200 -0.079 0.000 1.124 167 S HN 0.230 nan 8.310 nan 0.000 0.465 168 I N 1.866 122.392 120.570 -0.073 0.000 2.478 168 I HA 0.376 4.546 4.170 0.000 0.000 0.287 168 I C -0.522 175.580 176.117 -0.025 0.000 1.042 168 I CA -0.575 60.688 61.300 -0.062 0.000 1.067 168 I CB 2.023 39.994 38.000 -0.048 0.000 1.233 168 I HN 0.757 nan 8.210 nan 0.000 0.431 169 M N 7.757 127.349 119.600 -0.013 0.000 2.120 169 M HA 0.548 5.028 4.480 0.000 0.000 0.354 169 M C -1.340 174.990 176.300 0.049 0.000 1.287 169 M CA 0.406 55.724 55.300 0.030 0.000 1.103 169 M CB 0.527 33.152 32.600 0.043 0.000 1.623 169 M HN 0.592 nan 8.290 nan 0.000 0.471 170 M N 3.871 123.529 119.600 0.097 0.000 2.457 170 M HA 0.302 4.783 4.480 0.000 0.000 0.300 170 M C -0.843 175.578 176.300 0.202 0.000 1.141 170 M CA -0.705 54.681 55.300 0.142 0.000 0.901 170 M CB 2.428 35.136 32.600 0.180 0.000 1.687 170 M HN 0.648 nan 8.290 nan 0.000 0.449 171 Q N 2.404 122.330 119.800 0.210 0.000 2.274 171 Q HA 0.116 4.456 4.340 0.000 0.000 0.280 171 Q C -2.027 174.187 176.000 0.357 0.000 1.047 171 Q CA 0.629 56.579 55.803 0.245 0.000 0.907 171 Q CB 0.582 29.452 28.738 0.220 0.000 1.171 171 Q HN 0.570 nan 8.270 nan 0.000 0.381 172 Y N 2.980 123.380 120.300 0.165 0.000 2.390 172 Y HA 0.438 4.988 4.550 0.000 0.000 0.324 172 Y C -1.529 174.470 175.900 0.165 0.000 1.151 172 Y CA -0.342 57.862 58.100 0.173 0.000 1.053 172 Y CB 1.326 39.908 38.460 0.204 0.000 1.277 172 Y HN 0.796 nan 8.280 nan 0.000 0.432 173 S N 4.301 119.910 115.700 -0.151 0.000 2.672 173 S HA 0.478 4.948 4.470 0.000 0.000 0.271 173 S C 0.434 174.909 174.600 -0.208 0.000 1.171 173 S CA -0.672 57.394 58.200 -0.222 0.000 0.817 173 S CB 0.774 63.940 63.200 -0.056 0.000 1.150 173 S HN 0.581 nan 8.310 nan 0.000 0.478 174 I N 0.590 121.022 120.570 -0.228 0.000 2.315 174 I HA -0.170 4.000 4.170 0.000 0.000 0.251 174 I C 1.664 177.694 176.117 -0.145 0.000 1.125 174 I CA 1.504 62.586 61.300 -0.363 0.000 1.392 174 I CB -0.399 37.351 38.000 -0.416 0.000 1.065 174 I HN 0.516 nan 8.210 nan 0.000 0.424 175 L N -0.656 120.528 121.223 -0.065 0.000 2.529 175 L HA 0.074 4.415 4.340 0.000 0.000 0.223 175 L C 0.227 177.282 176.870 0.308 0.000 1.113 175 L CA 0.254 55.135 54.840 0.068 0.000 0.861 175 L CB -0.033 41.971 42.059 -0.092 0.000 1.012 175 L HN 0.128 nan 8.230 nan 0.000 0.461 176 D N 0.004 120.541 120.400 0.228 0.000 2.378 176 D HA 0.179 4.819 4.640 0.000 0.000 0.265 176 D C 0.556 176.994 176.300 0.230 0.000 1.229 176 D CA -0.278 53.855 54.000 0.221 0.000 0.914 176 D CB 0.769 41.718 40.800 0.248 0.000 1.140 176 D HN -0.078 nan 8.370 nan 0.000 0.516 177 R N 1.586 122.182 120.500 0.160 0.000 2.359 177 R HA 0.230 4.570 4.340 0.000 0.000 0.231 177 R C 1.784 178.058 176.300 -0.043 0.000 0.913 177 R CA -0.087 56.120 56.100 0.178 0.000 1.075 177 R CB 0.580 30.969 30.300 0.147 0.000 1.087 177 R HN 0.200 nan 8.270 nan 0.000 0.515 178 R N 0.642 121.047 120.500 -0.159 0.000 2.117 178 R HA -0.138 4.202 4.340 0.000 0.000 0.243 178 R C -0.881 175.210 176.300 -0.347 0.000 1.143 178 R CA 1.404 57.220 56.100 -0.474 0.000 0.968 178 R CB -1.036 28.613 30.300 -1.086 0.000 0.863 178 R HN 0.163 nan 8.270 nan 0.000 0.444 179 P HA -0.130 nan 4.420 nan 0.000 0.220 179 P C 0.411 177.288 177.300 -0.706 0.000 1.148 179 P CA 1.124 64.164 63.100 -0.100 0.000 0.803 179 P CB 0.061 31.662 31.700 -0.165 0.000 0.782 180 E N -0.236 119.369 120.200 -0.991 0.000 2.204 180 E HA -0.225 4.125 4.350 0.000 0.000 0.195 180 E C 1.958 178.136 176.600 -0.703 0.000 0.990 180 E CA 0.705 56.330 56.400 -1.292 0.000 0.821 180 E CB -0.322 29.011 29.700 -0.612 0.000 0.750 180 E HN 0.430 nan 8.360 nan 0.000 0.477 181 E N -0.182 119.697 120.200 -0.536 0.000 2.209 181 E HA -0.194 4.156 4.350 0.000 0.000 0.196 181 E C 0.983 177.103 176.600 -0.800 0.000 0.993 181 E CA 1.064 57.069 56.400 -0.659 0.000 0.819 181 E CB 0.031 29.253 29.700 -0.797 0.000 0.745 181 E HN 0.374 nan 8.360 nan 0.000 0.477 182 W N -1.141 120.103 121.300 -0.092 0.000 3.211 182 W HA 0.167 4.826 4.660 -0.001 0.000 0.292 182 W C 1.443 178.074 176.519 0.185 0.000 1.268 182 W CA -0.836 56.544 57.345 0.060 0.000 1.702 182 W CB 0.092 29.612 29.460 0.100 0.000 1.092 182 W HN 0.028 nan 8.180 nan 0.000 0.643 183 F N 1.453 121.440 119.950 0.061 0.000 2.091 183 F HA -0.138 4.390 4.527 0.001 0.000 0.299 183 F C -0.354 175.472 175.800 0.043 0.000 1.103 183 F CA 0.504 58.519 58.000 0.026 0.000 1.228 183 F CB -2.541 36.440 39.000 -0.033 0.000 0.984 183 F HN -0.154 nan 8.300 nan 0.000 0.477 184 P HA -0.174 nan 4.420 nan 0.000 0.215 184 P C 2.148 179.535 177.300 0.146 0.000 1.157 184 P CA 1.120 64.295 63.100 0.125 0.000 0.868 184 P CB -0.088 31.644 31.700 0.055 0.000 0.788 185 L N -0.791 120.546 121.223 0.190 0.000 2.017 185 L HA -0.138 4.202 4.340 0.000 0.000 0.208 185 L C 2.188 179.242 176.870 0.308 0.000 1.073 185 L CA 1.785 56.783 54.840 0.263 0.000 0.745 185 L CB -1.151 41.103 42.059 0.325 0.000 0.894 185 L HN -0.129 nan 8.230 nan 0.000 0.432 186 I N -0.875 119.850 120.570 0.258 0.000 2.179 186 I HA -0.328 3.842 4.170 0.000 0.000 0.242 186 I C 2.533 178.737 176.117 0.144 0.000 1.088 186 I CA 1.442 62.854 61.300 0.186 0.000 1.357 186 I CB -0.410 37.683 38.000 0.155 0.000 1.051 186 I HN 0.399 nan 8.210 nan 0.000 0.409 187 Q N 0.273 120.138 119.800 0.107 0.000 2.119 187 Q HA -0.269 4.071 4.340 0.000 0.000 0.201 187 Q C 2.127 178.161 176.000 0.057 0.000 0.972 187 Q CA 1.557 57.391 55.803 0.052 0.000 0.847 187 Q CB -0.202 28.556 28.738 0.034 0.000 0.903 187 Q HN 0.505 nan 8.270 nan 0.000 0.433 188 E N 0.242 120.487 120.200 0.075 0.000 2.160 188 E HA -0.225 4.125 4.350 0.000 0.000 0.195 188 E C 0.979 177.536 176.600 -0.071 0.000 0.991 188 E CA 1.059 57.457 56.400 -0.003 0.000 0.810 188 E CB 0.075 29.765 29.700 -0.017 0.000 0.742 188 E HN 0.475 nan 8.360 nan 0.000 0.466 189 H N -1.499 117.587 119.070 0.026 0.000 2.539 189 H HA 0.214 4.771 4.556 0.000 0.000 0.267 189 H C 1.021 176.348 175.328 -0.001 0.000 0.982 189 H CA 0.681 56.740 56.048 0.019 0.000 1.146 189 H CB 0.833 30.613 29.762 0.031 0.000 1.382 189 H HN 0.351 nan 8.280 nan 0.000 0.577 190 G N 0.437 109.281 108.800 0.074 0.000 2.153 190 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 190 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 190 G C -0.024 174.879 174.900 0.005 0.000 0.994 190 G CA 0.452 45.566 45.100 0.023 0.000 0.698 190 G HN 0.259 nan 8.290 nan 0.000 0.521 191 V N 0.370 120.297 119.914 0.022 0.000 2.617 191 V HA 0.725 4.845 4.120 0.000 0.000 0.298 191 V C 0.719 176.778 176.094 -0.058 0.000 1.048 191 V CA -0.130 62.155 62.300 -0.025 0.000 0.964 191 V CB 1.871 33.688 31.823 -0.009 0.000 1.004 191 V HN 0.349 nan 8.190 nan 0.000 0.466 192 S N 1.751 117.396 115.700 -0.092 0.000 2.681 192 S HA 0.658 5.128 4.470 0.000 0.000 0.299 192 S C -0.525 174.000 174.600 -0.125 0.000 1.113 192 S CA -0.536 57.589 58.200 -0.124 0.000 1.013 192 S CB 1.962 65.082 63.200 -0.135 0.000 1.076 192 S HN 0.436 nan 8.310 nan 0.000 0.534 193 V N 2.257 122.071 119.914 -0.168 0.000 2.481 193 V HA 0.391 4.511 4.120 0.000 0.000 0.286 193 V C -0.378 175.657 176.094 -0.099 0.000 1.042 193 V CA -0.514 61.708 62.300 -0.129 0.000 0.928 193 V CB 1.564 33.264 31.823 -0.205 0.000 0.986 193 V HN 0.642 nan 8.190 nan 0.000 0.462 194 V N 5.778 125.662 119.914 -0.050 0.000 2.398 194 V HA 0.361 4.481 4.120 0.000 0.000 0.286 194 V C 0.017 176.140 176.094 0.049 0.000 1.026 194 V CA -0.545 61.734 62.300 -0.035 0.000 0.868 194 V CB 1.793 33.607 31.823 -0.015 0.000 0.982 194 V HN 0.607 nan 8.190 nan 0.000 0.443 195 V N 6.910 126.870 119.914 0.078 0.000 2.498 195 V HA 0.485 4.605 4.120 0.000 0.000 0.279 195 V C 0.407 176.579 176.094 0.130 0.000 1.048 195 V CA -0.492 61.899 62.300 0.153 0.000 0.967 195 V CB 1.346 33.286 31.823 0.195 0.000 0.988 195 V HN 1.013 nan 8.190 nan 0.000 0.473 196 R N 2.956 123.543 120.500 0.145 0.000 2.832 196 R HA 0.758 5.098 4.340 0.000 0.000 0.271 196 R C 0.569 176.944 176.300 0.125 0.000 0.996 196 R CA -0.217 55.953 56.100 0.117 0.000 0.977 196 R CB 1.378 31.741 30.300 0.106 0.000 1.168 196 R HN 0.962 nan 8.270 nan 0.000 0.482 197 G N 1.881 110.736 108.800 0.092 0.000 2.246 197 G HA2 -0.174 3.786 3.960 0.000 0.000 0.273 197 G HA3 -0.174 3.786 3.960 0.000 0.000 0.273 197 G C -1.152 173.793 174.900 0.075 0.000 1.055 197 G CA 0.068 45.223 45.100 0.091 0.000 0.851 197 G HN 0.664 nan 8.290 nan 0.000 0.500 198 P HA 0.028 nan 4.420 nan 0.000 0.223 198 P C 1.370 178.659 177.300 -0.018 0.000 1.151 198 P CA 0.958 64.065 63.100 0.012 0.000 0.787 198 P CB 0.249 31.954 31.700 0.009 0.000 0.788 199 V N -0.453 119.461 119.914 0.001 0.000 3.542 199 V HA 0.356 4.477 4.120 0.000 0.000 0.296 199 V C 1.042 177.084 176.094 -0.087 0.000 1.364 199 V CA 0.234 62.523 62.300 -0.017 0.000 1.118 199 V CB -1.335 30.533 31.823 0.076 0.000 0.972 199 V HN 0.199 nan 8.190 nan 0.000 0.430 200 A N 1.676 124.443 122.820 -0.089 0.000 2.519 200 A HA -0.264 4.056 4.320 0.000 0.000 0.297 200 A C 1.016 178.421 177.584 -0.297 0.000 1.472 200 A CA 1.058 52.958 52.037 -0.229 0.000 0.739 200 A CB -1.752 16.968 19.000 -0.467 0.000 1.096 200 A HN 0.758 nan 8.150 nan 0.000 0.414 201 R N -2.569 117.871 120.500 -0.099 0.000 3.531 201 R HA -0.185 4.156 4.340 0.000 0.000 0.280 201 R C 1.468 177.719 176.300 -0.081 0.000 1.130 201 R CA 1.320 57.387 56.100 -0.054 0.000 0.757 201 R CB -2.205 28.088 30.300 -0.012 0.000 1.218 201 R HN 2.556 nan 8.270 nan 0.000 0.454 202 G N -0.369 108.385 108.800 -0.077 0.000 2.168 202 G HA2 -0.356 3.605 3.960 0.000 0.000 0.263 202 G HA3 -0.356 3.605 3.960 0.000 0.000 0.263 202 G C 0.727 175.566 174.900 -0.102 0.000 0.977 202 G CA 0.474 45.535 45.100 -0.066 0.000 0.659 202 G HN 0.344 nan 8.290 nan 0.000 0.533 203 L N -0.726 120.388 121.223 -0.181 0.000 2.201 203 L HA 0.179 4.519 4.340 0.000 0.000 0.212 203 L C 1.910 178.670 176.870 -0.183 0.000 1.105 203 L CA 0.850 55.558 54.840 -0.220 0.000 0.775 203 L CB -0.089 41.739 42.059 -0.384 0.000 0.913 203 L HN 0.285 nan 8.230 nan 0.000 0.440 204 L N 0.005 121.138 121.223 -0.149 0.000 3.064 204 L HA 0.205 4.546 4.340 0.000 0.000 0.233 204 L C 0.427 177.285 176.870 -0.019 0.000 1.333 204 L CA -0.307 54.472 54.840 -0.100 0.000 1.140 204 L CB -0.286 41.708 42.059 -0.108 0.000 1.519 204 L HN 0.214 nan 8.230 nan 0.000 0.493 205 S N -2.154 113.528 115.700 -0.031 0.000 2.903 205 S HA 0.477 4.947 4.470 0.000 0.000 0.314 205 S C 0.729 175.309 174.600 -0.034 0.000 1.177 205 S CA -0.947 57.244 58.200 -0.014 0.000 0.859 205 S CB 1.448 64.624 63.200 -0.039 0.000 1.265 205 S HN 0.074 nan 8.310 nan 0.000 0.584 206 R N 0.411 120.885 120.500 -0.044 0.000 2.299 206 R HA 0.233 4.573 4.340 0.000 0.000 0.197 206 R C 0.237 176.517 176.300 -0.034 0.000 0.971 206 R CA 0.126 56.203 56.100 -0.038 0.000 1.030 206 R CB -0.386 29.889 30.300 -0.042 0.000 0.932 206 R HN 0.518 nan 8.270 nan 0.000 0.477 207 R N 1.941 122.418 120.500 -0.038 0.000 2.594 207 R HA 0.125 4.465 4.340 0.000 0.000 0.272 207 R C -2.011 174.276 176.300 -0.021 0.000 1.074 207 R CA -1.387 54.695 56.100 -0.029 0.000 1.105 207 R CB -0.123 30.158 30.300 -0.031 0.000 1.008 207 R HN -0.022 nan 8.270 nan 0.000 0.472 208 P HA 0.001 nan 4.420 nan 0.000 0.268 208 P C -0.417 176.896 177.300 0.021 0.000 1.205 208 P CA 0.098 63.205 63.100 0.011 0.000 0.771 208 P CB 0.550 32.260 31.700 0.017 0.000 0.858 209 L N 4.810 126.063 121.223 0.050 0.000 2.462 209 L HA 0.150 4.490 4.340 0.000 0.000 0.272 209 L C -1.668 175.289 176.870 0.145 0.000 1.166 209 L CA -1.765 53.134 54.840 0.099 0.000 0.880 209 L CB -0.626 41.518 42.059 0.141 0.000 1.142 209 L HN 0.220 nan 8.230 nan 0.000 0.473 210 P HA -0.018 nan 4.420 nan 0.000 0.260 210 P C -0.310 176.994 177.300 0.005 0.000 1.185 210 P CA 0.161 63.292 63.100 0.052 0.000 0.763 210 P CB 0.336 32.065 31.700 0.048 0.000 0.776 211 E N 1.828 121.952 120.200 -0.126 0.000 2.384 211 E HA 0.196 4.546 4.350 0.000 0.000 0.266 211 E C 1.339 177.622 176.600 -0.529 0.000 1.012 211 E CA 0.769 56.886 56.400 -0.472 0.000 0.901 211 E CB 0.057 29.554 29.700 -0.338 0.000 0.967 211 E HN 0.754 nan 8.360 nan 0.000 0.435 212 G N 3.302 111.503 108.800 -0.999 0.000 2.189 212 G HA2 -0.332 3.629 3.960 0.000 0.000 0.267 212 G HA3 -0.332 3.629 3.960 0.000 0.000 0.267 212 G C 0.011 174.854 174.900 -0.095 0.000 0.975 212 G CA 0.551 45.392 45.100 -0.431 0.000 0.644 212 G HN 0.576 nan 8.290 nan 0.000 0.537 213 E N 0.340 120.533 120.200 -0.011 0.000 2.231 213 E HA 0.539 4.889 4.350 0.000 0.000 0.277 213 E C 0.940 177.678 176.600 0.230 0.000 0.999 213 E CA -0.136 56.331 56.400 0.111 0.000 0.827 213 E CB 1.325 31.078 29.700 0.089 0.000 1.101 213 E HN 0.318 nan 8.360 nan 0.000 0.393 214 G N 1.218 110.134 108.800 0.193 0.000 2.583 214 G HA2 0.374 4.334 3.960 0.000 0.000 0.280 214 G HA3 0.374 4.334 3.960 0.000 0.000 0.280 214 G C -1.567 173.501 174.900 0.280 0.000 1.376 214 G CA -0.159 45.078 45.100 0.227 0.000 1.043 214 G HN 0.475 nan 8.290 nan 0.000 0.538 215 Y N -0.655 119.721 120.300 0.127 0.000 2.390 215 Y HA 0.412 4.962 4.550 0.001 0.000 0.324 215 Y C 0.548 176.547 175.900 0.165 0.000 1.151 215 Y CA -0.883 57.282 58.100 0.109 0.000 1.053 215 Y CB 0.423 38.914 38.460 0.051 0.000 1.277 215 Y HN 0.743 nan 8.280 nan 0.000 0.432 216 L N 2.248 123.286 121.223 -0.308 0.000 5.704 216 L HA -0.494 3.846 4.340 0.000 0.000 0.053 216 L C 0.990 177.853 176.870 -0.013 0.000 2.571 216 L CA 2.038 56.758 54.840 -0.200 0.000 1.641 216 L CB -0.758 41.146 42.059 -0.259 0.000 2.792 216 L HN 0.907 nan 8.230 nan 0.000 0.961 217 N N -1.279 117.427 118.700 0.009 0.000 2.313 217 N HA 0.127 4.868 4.740 0.000 0.000 0.207 217 N C -0.400 175.055 175.510 -0.091 0.000 1.141 217 N CA -0.262 52.754 53.050 -0.056 0.000 0.830 217 N CB 0.093 38.507 38.487 -0.121 0.000 1.008 217 N HN 0.357 nan 8.380 nan 0.000 0.481 218 Y N 1.424 121.748 120.300 0.039 0.000 2.320 218 Y HA 0.356 4.906 4.550 0.001 0.000 0.334 218 Y C 0.713 176.651 175.900 0.064 0.000 1.055 218 Y CA -1.002 57.129 58.100 0.051 0.000 1.143 218 Y CB 0.972 39.478 38.460 0.077 0.000 1.193 218 Y HN -0.130 nan 8.280 nan 0.000 0.477 219 R N 1.269 121.884 120.500 0.192 0.000 2.615 219 R HA 0.008 4.348 4.340 0.000 0.000 0.270 219 R C 0.766 177.182 176.300 0.193 0.000 1.081 219 R CA -0.369 55.832 56.100 0.168 0.000 1.154 219 R CB 0.381 30.750 30.300 0.116 0.000 1.063 219 R HN 0.822 nan 8.270 nan 0.000 0.519 220 Y N 2.316 122.666 120.300 0.084 0.000 2.069 220 Y HA -0.370 4.180 4.550 0.000 0.000 0.278 220 Y C 1.731 177.661 175.900 0.050 0.000 1.175 220 Y CA 2.575 60.710 58.100 0.058 0.000 1.134 220 Y CB -0.368 38.116 38.460 0.039 0.000 0.965 220 Y HN 0.824 nan 8.280 nan 0.000 0.498 221 D N -1.099 119.303 120.400 0.003 0.000 2.178 221 D HA -0.201 4.440 4.640 0.000 0.000 0.201 221 D C 1.567 177.811 176.300 -0.093 0.000 0.980 221 D CA 1.829 55.779 54.000 -0.085 0.000 0.842 221 D CB -0.512 40.318 40.800 0.050 0.000 0.948 221 D HN 0.617 nan 8.370 nan 0.000 0.472 222 E N 0.124 120.324 120.200 -0.001 0.000 2.107 222 E HA -0.038 4.313 4.350 0.000 0.000 0.191 222 E C 2.245 178.869 176.600 0.040 0.000 0.982 222 E CA 0.438 56.886 56.400 0.078 0.000 0.809 222 E CB -0.078 29.745 29.700 0.204 0.000 0.756 222 E HN 0.386 nan 8.360 nan 0.000 0.459 223 L N 1.283 122.462 121.223 -0.073 0.000 2.017 223 L HA -0.194 4.146 4.340 0.000 0.000 0.208 223 L C 2.696 179.408 176.870 -0.264 0.000 1.073 223 L CA 1.266 55.965 54.840 -0.236 0.000 0.745 223 L CB -0.421 41.493 42.059 -0.242 0.000 0.894 223 L HN 0.073 nan 8.230 nan 0.000 0.432 224 K N 0.627 120.814 120.400 -0.356 0.000 2.026 224 K HA -0.250 4.070 4.320 0.000 0.000 0.208 224 K C 2.227 178.725 176.600 -0.169 0.000 1.048 224 K CA 1.676 57.781 56.287 -0.305 0.000 0.929 224 K CB -0.206 32.057 32.500 -0.396 0.000 0.713 224 K HN 0.101 nan 8.250 nan 0.000 0.439 225 L N 1.449 122.594 121.223 -0.130 0.000 2.046 225 L HA -0.137 4.203 4.340 0.000 0.000 0.208 225 L C 2.175 179.005 176.870 -0.067 0.000 1.077 225 L CA 1.346 56.143 54.840 -0.072 0.000 0.747 225 L CB -0.613 41.423 42.059 -0.039 0.000 0.896 225 L HN 0.312 nan 8.230 nan 0.000 0.432 226 L N -0.360 120.816 121.223 -0.078 0.000 2.056 226 L HA -0.148 4.192 4.340 0.000 0.000 0.207 226 L C 2.684 179.485 176.870 -0.115 0.000 1.078 226 L CA 1.612 56.398 54.840 -0.089 0.000 0.749 226 L CB -0.730 41.266 42.059 -0.105 0.000 0.901 226 L HN 0.249 nan 8.230 nan 0.000 0.433 227 R N -0.309 120.111 120.500 -0.133 0.000 2.103 227 R HA -0.208 4.132 4.340 0.000 0.000 0.242 227 R C 2.123 178.377 176.300 -0.076 0.000 1.142 227 R CA 2.087 58.119 56.100 -0.114 0.000 0.960 227 R CB -0.304 29.926 30.300 -0.118 0.000 0.858 227 R HN 0.565 nan 8.270 nan 0.000 0.439 228 E N -0.371 119.789 120.200 -0.068 0.000 2.158 228 E HA -0.098 4.252 4.350 0.000 0.000 0.191 228 E C 1.934 178.520 176.600 -0.025 0.000 0.982 228 E CA 1.374 57.749 56.400 -0.041 0.000 0.823 228 E CB 0.131 29.809 29.700 -0.037 0.000 0.766 228 E HN 0.330 nan 8.360 nan 0.000 0.468 229 S N 0.210 115.889 115.700 -0.035 0.000 2.478 229 S HA 0.061 4.531 4.470 0.000 0.000 0.222 229 S C 0.976 175.561 174.600 -0.026 0.000 1.008 229 S CA -0.236 57.953 58.200 -0.019 0.000 0.928 229 S CB -0.173 63.005 63.200 -0.037 0.000 0.781 229 S HN 0.015 nan 8.310 nan 0.000 0.518 230 L N 2.257 123.443 121.223 -0.063 0.000 2.483 230 L HA 0.260 4.600 4.340 0.000 0.000 0.275 230 L C -2.207 174.685 176.870 0.036 0.000 1.220 230 L CA -1.922 52.876 54.840 -0.071 0.000 0.833 230 L CB -0.298 41.706 42.059 -0.090 0.000 1.102 230 L HN 0.043 nan 8.230 nan 0.000 0.490 231 P HA -0.070 nan 4.420 nan 0.000 0.261 231 P C 0.330 177.668 177.300 0.064 0.000 1.173 231 P CA 0.384 63.571 63.100 0.145 0.000 0.760 231 P CB 0.394 32.187 31.700 0.156 0.000 0.783 232 T N -2.361 112.222 114.554 0.049 0.000 3.086 232 T HA -0.020 4.330 4.350 0.000 0.000 0.250 232 T C 0.873 175.585 174.700 0.019 0.000 1.074 232 T CA 0.115 62.230 62.100 0.026 0.000 0.988 232 T CB -0.311 68.569 68.868 0.020 0.000 0.988 232 T HN 0.382 nan 8.240 nan 0.000 0.530 233 D N 0.960 121.373 120.400 0.022 0.000 2.340 233 D HA 0.024 4.664 4.640 0.000 0.000 0.220 233 D C 0.667 176.977 176.300 0.018 0.000 1.039 233 D CA -0.179 53.830 54.000 0.015 0.000 0.866 233 D CB 0.206 41.013 40.800 0.011 0.000 0.913 233 D HN 0.362 nan 8.370 nan 0.000 0.523 234 R N 0.403 120.916 120.500 0.022 0.000 2.795 234 R HA 0.506 4.847 4.340 0.000 0.000 0.275 234 R C -2.728 173.586 176.300 0.023 0.000 0.981 234 R CA -1.865 54.249 56.100 0.023 0.000 0.917 234 R CB 1.708 32.023 30.300 0.026 0.000 1.202 234 R HN -0.067 nan 8.270 nan 0.000 0.469 235 P HA -0.015 nan 4.420 nan 0.000 0.269 235 P C 0.430 177.754 177.300 0.039 0.000 1.215 235 P CA -0.401 62.721 63.100 0.037 0.000 0.780 235 P CB 0.581 32.315 31.700 0.057 0.000 0.898 236 L N 2.229 123.472 121.223 0.033 0.000 2.042 236 L HA -0.209 4.131 4.340 0.000 0.000 0.210 236 L C 2.322 179.220 176.870 0.047 0.000 1.076 236 L CA 1.941 56.791 54.840 0.017 0.000 0.749 236 L CB -1.461 40.596 42.059 -0.004 0.000 0.893 236 L HN 0.548 nan 8.230 nan 0.000 0.432 237 H N -0.697 118.358 119.070 -0.025 0.000 2.387 237 H HA -0.214 4.342 4.556 0.000 0.000 0.299 237 H C 2.086 177.413 175.328 -0.001 0.000 1.099 237 H CA 1.907 57.945 56.048 -0.017 0.000 1.315 237 H CB 0.266 30.021 29.762 -0.012 0.000 1.380 237 H HN 0.626 nan 8.280 nan 0.000 0.513 238 E N 0.543 120.727 120.200 -0.026 0.000 2.047 238 E HA -0.117 4.234 4.350 0.000 0.000 0.191 238 E C 2.680 179.255 176.600 -0.042 0.000 0.987 238 E CA 0.632 56.993 56.400 -0.065 0.000 0.799 238 E CB 0.017 29.722 29.700 0.008 0.000 0.752 238 E HN 0.472 nan 8.360 nan 0.000 0.449 239 L N 0.689 121.906 121.223 -0.009 0.000 2.043 239 L HA -0.255 4.085 4.340 0.000 0.000 0.212 239 L C 2.712 179.590 176.870 0.013 0.000 1.075 239 L CA 1.368 56.215 54.840 0.011 0.000 0.752 239 L CB -0.553 41.504 42.059 -0.003 0.000 0.891 239 L HN 0.261 nan 8.230 nan 0.000 0.432 240 A N -0.044 122.753 122.820 -0.039 0.000 1.858 240 A HA -0.180 4.140 4.320 0.000 0.000 0.216 240 A C 2.217 179.785 177.584 -0.027 0.000 1.190 240 A CA 1.609 53.618 52.037 -0.047 0.000 0.617 240 A CB -0.714 18.239 19.000 -0.079 0.000 0.827 240 A HN 0.368 nan 8.150 nan 0.000 0.443 241 L N -0.921 120.242 121.223 -0.099 0.000 2.072 241 L HA -0.165 4.175 4.340 0.000 0.000 0.205 241 L C 2.827 179.693 176.870 -0.007 0.000 1.079 241 L CA 0.970 55.762 54.840 -0.081 0.000 0.752 241 L CB -0.460 41.499 42.059 -0.168 0.000 0.906 241 L HN 0.371 nan 8.230 nan 0.000 0.436 242 Q N -0.926 118.879 119.800 0.008 0.000 2.167 242 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 242 Q C 2.003 178.055 176.000 0.088 0.000 0.970 242 Q CA 1.395 57.220 55.803 0.037 0.000 0.855 242 Q CB -0.355 28.401 28.738 0.031 0.000 0.911 242 Q HN 0.509 nan 8.270 nan 0.000 0.438 243 Y N 0.724 121.031 120.300 0.012 0.000 2.145 243 Y HA -0.272 4.278 4.550 0.000 0.000 0.286 243 Y C 2.429 178.439 175.900 0.184 0.000 1.145 243 Y CA 1.329 59.472 58.100 0.071 0.000 1.148 243 Y CB -0.469 38.001 38.460 0.016 0.000 0.981 243 Y HN 0.098 nan 8.280 nan 0.000 0.507 244 C N 0.395 119.741 119.300 0.077 0.000 2.413 244 C HA -0.219 4.241 4.460 0.000 0.000 0.277 244 C C 2.782 177.887 174.990 0.193 0.000 1.228 244 C CA 1.442 60.507 59.018 0.078 0.000 1.731 244 C CB -1.546 26.220 27.740 0.043 0.000 2.042 244 C HN 0.598 nan 8.230 nan 0.000 0.468 245 L N 0.973 122.249 121.223 0.089 0.000 2.362 245 L HA -0.075 4.265 4.340 0.000 0.000 0.219 245 L C 2.596 179.473 176.870 0.011 0.000 1.134 245 L CA 0.998 55.867 54.840 0.047 0.000 0.807 245 L CB -0.547 41.520 42.059 0.014 0.000 0.927 245 L HN 0.332 nan 8.230 nan 0.000 0.447 246 A N -1.339 121.462 122.820 -0.031 0.000 2.248 246 A HA -0.090 4.230 4.320 0.000 0.000 0.210 246 A C 0.070 177.436 177.584 -0.364 0.000 1.174 246 A CA 0.485 52.407 52.037 -0.191 0.000 0.750 246 A CB -0.846 17.999 19.000 -0.259 0.000 0.780 246 A HN 0.386 nan 8.150 nan 0.000 0.478 247 H N -0.323 118.699 119.070 -0.080 0.000 2.519 247 H HA 0.315 4.872 4.556 0.001 0.000 0.316 247 H C 0.135 175.384 175.328 -0.132 0.000 1.065 247 H CA -0.748 55.252 56.048 -0.079 0.000 1.264 247 H CB 1.108 30.844 29.762 -0.044 0.000 1.413 247 H HN 0.111 nan 8.280 nan 0.000 0.465 248 D N 2.279 122.646 120.400 -0.055 0.000 2.221 248 D HA -0.160 4.480 4.640 0.000 0.000 0.204 248 D C 2.039 178.267 176.300 -0.120 0.000 0.982 248 D CA 0.633 54.586 54.000 -0.078 0.000 0.857 248 D CB 0.150 40.912 40.800 -0.064 0.000 0.934 248 D HN 0.367 nan 8.370 nan 0.000 0.475 249 V N 0.368 120.165 119.914 -0.194 0.000 2.759 249 V HA -0.098 4.023 4.120 0.000 0.000 0.256 249 V C 0.686 176.603 176.094 -0.296 0.000 1.080 249 V CA 0.625 62.751 62.300 -0.289 0.000 1.101 249 V CB 0.096 31.621 31.823 -0.496 0.000 0.698 249 V HN -0.099 nan 8.190 nan 0.000 0.477 250 V N 1.104 120.863 119.914 -0.259 0.000 2.470 250 V HA 0.367 4.487 4.120 0.000 0.000 0.276 250 V C 1.236 177.256 176.094 -0.124 0.000 1.040 250 V CA 0.652 62.849 62.300 -0.173 0.000 1.008 250 V CB 0.611 32.398 31.823 -0.061 0.000 0.990 250 V HN 0.420 nan 8.190 nan 0.000 0.477 251 A N 4.215 126.952 122.820 -0.138 0.000 1.997 251 A HA 0.309 4.630 4.320 0.000 0.000 0.212 251 A C 1.065 178.559 177.584 -0.149 0.000 1.178 251 A CA 1.017 52.968 52.037 -0.142 0.000 0.698 251 A CB 0.363 19.261 19.000 -0.170 0.000 0.842 251 A HN 0.722 nan 8.150 nan 0.000 0.458 252 T N -1.512 112.945 114.554 -0.161 0.000 2.885 252 T HA 0.469 4.820 4.350 0.000 0.000 0.322 252 T C -1.985 172.673 174.700 -0.069 0.000 1.387 252 T CA -0.345 61.665 62.100 -0.150 0.000 1.041 252 T CB 1.488 70.154 68.868 -0.337 0.000 1.287 252 T HN 0.157 nan 8.240 nan 0.000 0.491 253 V N 3.619 123.531 119.914 -0.003 0.000 2.328 253 V HA 0.685 4.806 4.120 0.000 0.000 0.278 253 V C 0.773 176.919 176.094 0.086 0.000 1.021 253 V CA -0.627 61.702 62.300 0.048 0.000 0.838 253 V CB 0.991 32.843 31.823 0.048 0.000 0.999 253 V HN 1.083 nan 8.190 nan 0.000 0.447 254 A N 4.719 127.604 122.820 0.109 0.000 3.091 254 A HA 0.696 5.016 4.320 0.000 0.000 0.264 254 A C 0.887 178.518 177.584 0.078 0.000 1.673 254 A CA 0.023 52.147 52.037 0.145 0.000 1.362 254 A CB -0.418 18.692 19.000 0.183 0.000 1.137 254 A HN 1.089 nan 8.150 nan 0.000 0.617 255 A N 0.895 123.775 122.820 0.098 0.000 2.407 255 A HA 0.577 4.897 4.320 0.000 0.000 0.248 255 A C 0.956 178.563 177.584 0.038 0.000 1.082 255 A CA 0.311 52.398 52.037 0.082 0.000 0.785 255 A CB 0.131 19.203 19.000 0.120 0.000 1.020 255 A HN 1.131 nan 8.150 nan 0.000 0.489 256 G N -0.652 108.148 108.800 0.001 0.000 2.537 256 G HA2 0.641 4.601 3.960 0.000 0.000 0.273 256 G HA3 0.641 4.601 3.960 0.000 0.000 0.273 256 G C -0.170 174.798 174.900 0.114 0.000 1.189 256 G CA 0.232 45.300 45.100 -0.054 0.000 0.881 256 G HN 1.926 nan 8.290 nan 0.000 0.535 257 A N 0.018 122.961 122.820 0.205 0.000 2.500 257 A HA 0.552 4.873 4.320 0.000 0.000 0.288 257 A C 0.280 178.012 177.584 0.247 0.000 1.045 257 A CA 0.169 52.361 52.037 0.259 0.000 0.830 257 A CB 0.833 20.036 19.000 0.338 0.000 1.337 257 A HN 1.508 nan 8.150 nan 0.000 0.400 258 S N 0.417 116.193 115.700 0.126 0.000 2.557 258 S HA 0.461 4.931 4.470 0.000 0.000 0.223 258 S C 0.546 175.187 174.600 0.069 0.000 0.969 258 S CA 0.518 58.778 58.200 0.100 0.000 0.927 258 S CB -0.491 62.742 63.200 0.055 0.000 0.806 258 S HN 2.039 nan 8.310 nan 0.000 0.489 259 S N -0.446 115.290 115.700 0.060 0.000 2.596 259 S HA 0.590 5.060 4.470 0.000 0.000 0.270 259 S C 0.487 175.095 174.600 0.014 0.000 1.155 259 S CA -0.949 57.267 58.200 0.026 0.000 0.827 259 S CB 0.218 63.424 63.200 0.011 0.000 1.130 259 S HN 0.066 nan 8.310 nan 0.000 0.467 260 I N 0.862 121.428 120.570 -0.006 0.000 2.226 260 I HA -0.157 4.014 4.170 0.000 0.000 0.245 260 I C 1.634 177.744 176.117 -0.012 0.000 1.100 260 I CA 1.478 62.767 61.300 -0.019 0.000 1.374 260 I CB -0.301 37.683 38.000 -0.026 0.000 1.057 260 I HN 0.676 nan 8.210 nan 0.000 0.413 261 D N 0.297 120.691 120.400 -0.011 0.000 2.183 261 D HA -0.154 4.486 4.640 0.000 0.000 0.203 261 D C 2.246 178.539 176.300 -0.012 0.000 0.969 261 D CA 0.953 54.944 54.000 -0.014 0.000 0.842 261 D CB -0.125 40.663 40.800 -0.020 0.000 0.957 261 D HN 0.420 nan 8.370 nan 0.000 0.484 262 Q N 0.074 119.872 119.800 -0.003 0.000 2.119 262 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 262 Q C 2.324 178.356 176.000 0.053 0.000 0.972 262 Q CA 0.750 56.557 55.803 0.007 0.000 0.847 262 Q CB 0.142 28.897 28.738 0.027 0.000 0.903 262 Q HN 0.160 nan 8.270 nan 0.000 0.433 263 V N 1.433 121.376 119.914 0.049 0.000 2.295 263 V HA -0.298 3.822 4.120 0.000 0.000 0.246 263 V C 2.022 178.140 176.094 0.040 0.000 1.049 263 V CA 1.961 64.287 62.300 0.044 0.000 1.024 263 V CB -0.482 31.322 31.823 -0.032 0.000 0.648 263 V HN 0.310 nan 8.190 nan 0.000 0.447 264 K N 0.433 120.843 120.400 0.018 0.000 2.063 264 K HA -0.144 4.176 4.320 0.000 0.000 0.208 264 K C 2.303 178.928 176.600 0.042 0.000 1.048 264 K CA 1.538 57.835 56.287 0.017 0.000 0.928 264 K CB -0.471 32.029 32.500 0.000 0.000 0.713 264 K HN 0.482 nan 8.250 nan 0.000 0.442 265 A N 1.896 124.743 122.820 0.046 0.000 1.933 265 A HA -0.186 4.134 4.320 0.000 0.000 0.218 265 A C 1.790 179.520 177.584 0.243 0.000 1.175 265 A CA 1.615 53.701 52.037 0.083 0.000 0.628 265 A CB -0.449 18.521 19.000 -0.048 0.000 0.814 265 A HN 0.218 nan 8.150 nan 0.000 0.444 266 N N 0.191 119.038 118.700 0.246 0.000 2.084 266 N HA -0.116 4.624 4.740 0.000 0.000 0.190 266 N C 1.694 177.281 175.510 0.128 0.000 1.030 266 N CA 1.578 54.778 53.050 0.249 0.000 0.849 266 N CB -0.660 37.951 38.487 0.207 0.000 1.012 266 N HN 0.244 nan 8.380 nan 0.000 0.423 267 V N 1.563 121.535 119.914 0.096 0.000 2.295 267 V HA -0.197 3.924 4.120 0.000 0.000 0.246 267 V C 2.595 178.717 176.094 0.046 0.000 1.049 267 V CA 1.497 63.833 62.300 0.061 0.000 1.024 267 V CB -0.545 31.303 31.823 0.042 0.000 0.648 267 V HN 0.350 nan 8.190 nan 0.000 0.447 268 Q N 0.168 119.997 119.800 0.049 0.000 2.061 268 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 268 Q C 2.299 178.322 176.000 0.039 0.000 0.984 268 Q CA 2.395 58.218 55.803 0.034 0.000 0.846 268 Q CB -0.398 28.363 28.738 0.038 0.000 0.902 268 Q HN 0.608 nan 8.270 nan 0.000 0.421 269 A N -0.081 122.775 122.820 0.059 0.000 1.877 269 A HA -0.134 4.186 4.320 0.000 0.000 0.216 269 A C 2.343 179.921 177.584 -0.010 0.000 1.186 269 A CA 1.780 53.825 52.037 0.013 0.000 0.620 269 A CB -0.764 18.189 19.000 -0.078 0.000 0.822 269 A HN 0.274 nan 8.150 nan 0.000 0.443 270 V N 0.122 120.037 119.914 0.000 0.000 2.548 270 V HA -0.184 3.936 4.120 0.000 0.000 0.249 270 V C 2.089 178.194 176.094 0.018 0.000 1.055 270 V CA 1.967 64.270 62.300 0.005 0.000 1.065 270 V CB -0.713 31.121 31.823 0.019 0.000 0.681 270 V HN 0.628 nan 8.190 nan 0.000 0.462 271 E N 0.171 120.386 120.200 0.026 0.000 2.511 271 E HA 0.167 4.517 4.350 0.000 0.000 0.196 271 E C 1.025 177.641 176.600 0.027 0.000 1.066 271 E CA 0.297 56.718 56.400 0.034 0.000 0.871 271 E CB 0.081 29.802 29.700 0.035 0.000 0.863 271 E HN 0.640 nan 8.360 nan 0.000 0.520 272 A N 1.543 124.373 122.820 0.018 0.000 2.310 272 A HA 0.172 4.492 4.320 0.000 0.000 0.260 272 A C 0.684 178.278 177.584 0.016 0.000 1.112 272 A CA -0.330 51.717 52.037 0.016 0.000 0.804 272 A CB 0.083 19.091 19.000 0.013 0.000 1.081 272 A HN 0.184 nan 8.150 nan 0.000 0.499 273 T N -0.276 114.287 114.554 0.015 0.000 2.930 273 T HA 0.436 4.786 4.350 0.000 0.000 0.306 273 T C -2.421 172.285 174.700 0.010 0.000 1.045 273 T CA -1.034 61.074 62.100 0.013 0.000 1.134 273 T CB 0.006 68.881 68.868 0.012 0.000 0.961 273 T HN 0.402 nan 8.240 nan 0.000 0.545 274 P HA 0.175 nan 4.420 nan 0.000 0.270 274 P C 0.056 177.359 177.300 0.005 0.000 1.223 274 P CA -0.567 62.533 63.100 0.000 0.000 0.785 274 P CB 0.338 32.032 31.700 -0.011 0.000 0.923 275 L N 0.764 121.991 121.223 0.008 0.000 2.456 275 L HA 0.123 4.463 4.340 0.000 0.000 0.272 275 L C 1.374 178.246 176.870 0.003 0.000 1.189 275 L CA -0.162 54.689 54.840 0.019 0.000 0.846 275 L CB -0.293 41.790 42.059 0.041 0.000 1.111 275 L HN 0.486 nan 8.230 nan 0.000 0.475 276 T N -0.566 113.995 114.554 0.012 0.000 2.813 276 T HA 0.225 4.575 4.350 0.000 0.000 0.297 276 T C 1.238 175.940 174.700 0.004 0.000 1.036 276 T CA -0.207 61.895 62.100 0.004 0.000 1.044 276 T CB 1.267 70.139 68.868 0.008 0.000 0.993 276 T HN 0.664 nan 8.240 nan 0.000 0.535 277 A N -0.040 122.777 122.820 -0.004 0.000 2.076 277 A HA -0.090 4.230 4.320 0.000 0.000 0.220 277 A C 2.263 179.860 177.584 0.022 0.000 1.160 277 A CA 1.879 53.913 52.037 -0.004 0.000 0.653 277 A CB -1.013 17.982 19.000 -0.008 0.000 0.801 277 A HN 1.041 nan 8.150 nan 0.000 0.455 278 E N -0.210 120.006 120.200 0.026 0.000 2.042 278 E HA -0.144 4.206 4.350 0.000 0.000 0.189 278 E C 1.853 178.495 176.600 0.070 0.000 0.974 278 E CA 0.873 57.295 56.400 0.038 0.000 0.806 278 E CB -0.185 29.526 29.700 0.017 0.000 0.769 278 E HN 0.682 nan 8.360 nan 0.000 0.451 279 E N 0.479 120.720 120.200 0.068 0.000 2.118 279 E HA -0.244 4.106 4.350 0.000 0.000 0.195 279 E C 2.237 178.928 176.600 0.152 0.000 0.992 279 E CA 0.999 57.462 56.400 0.106 0.000 0.804 279 E CB -0.126 29.623 29.700 0.081 0.000 0.741 279 E HN 0.159 nan 8.360 nan 0.000 0.458 280 R N 0.937 121.518 120.500 0.134 0.000 2.081 280 R HA -0.208 4.133 4.340 0.000 0.000 0.235 280 R C 2.268 178.685 176.300 0.196 0.000 1.131 280 R CA 1.648 57.862 56.100 0.189 0.000 0.960 280 R CB -0.027 30.321 30.300 0.079 0.000 0.856 280 R HN 0.110 nan 8.270 nan 0.000 0.436 281 Q N -0.893 118.990 119.800 0.139 0.000 2.084 281 Q HA -0.231 4.110 4.340 0.000 0.000 0.202 281 Q C 1.933 178.023 176.000 0.150 0.000 0.978 281 Q CA 2.035 57.915 55.803 0.127 0.000 0.844 281 Q CB -0.131 28.662 28.738 0.091 0.000 0.898 281 Q HN 0.451 nan 8.270 nan 0.000 0.426 282 H N -0.119 118.980 119.070 0.049 0.000 2.353 282 H HA -0.084 4.473 4.556 0.001 0.000 0.300 282 H C 1.630 176.971 175.328 0.022 0.000 1.090 282 H CA 1.955 58.021 56.048 0.029 0.000 1.327 282 H CB -0.135 29.639 29.762 0.020 0.000 1.383 282 H HN 0.264 nan 8.280 nan 0.000 0.508 283 I N 0.128 120.684 120.570 -0.023 0.000 2.179 283 I HA -0.300 3.870 4.170 0.000 0.000 0.242 283 I C 2.461 178.517 176.117 -0.101 0.000 1.088 283 I CA 1.500 62.718 61.300 -0.137 0.000 1.357 283 I CB -0.380 37.551 38.000 -0.115 0.000 1.051 283 I HN 0.364 nan 8.210 nan 0.000 0.409 284 Q N 0.731 120.562 119.800 0.052 0.000 2.135 284 Q HA -0.233 4.108 4.340 0.000 0.000 0.204 284 Q C 2.214 178.228 176.000 0.023 0.000 0.981 284 Q CA 1.539 57.394 55.803 0.088 0.000 0.856 284 Q CB -0.084 28.753 28.738 0.165 0.000 0.902 284 Q HN 0.467 nan 8.270 nan 0.000 0.425 285 K N 0.239 120.644 120.400 0.008 0.000 2.057 285 K HA -0.100 4.220 4.320 0.000 0.000 0.206 285 K C 2.017 178.589 176.600 -0.046 0.000 1.050 285 K CA 0.972 57.255 56.287 -0.005 0.000 0.935 285 K CB -0.024 32.492 32.500 0.027 0.000 0.715 285 K HN 0.175 nan 8.250 nan 0.000 0.439 286 L N 0.717 121.870 121.223 -0.116 0.000 2.131 286 L HA 0.008 4.349 4.340 0.000 0.000 0.206 286 L C 1.140 177.974 176.870 -0.059 0.000 1.087 286 L CA -0.023 54.744 54.840 -0.123 0.000 0.767 286 L CB -0.252 41.665 42.059 -0.237 0.000 0.917 286 L HN 0.048 nan 8.230 nan 0.000 0.441 287 A N 0.402 123.187 122.820 -0.059 0.000 2.340 287 A HA 0.304 4.624 4.320 0.000 0.000 0.268 287 A C 0.097 177.699 177.584 0.029 0.000 1.100 287 A CA -0.444 51.605 52.037 0.019 0.000 0.803 287 A CB 0.266 19.233 19.000 -0.055 0.000 1.043 287 A HN 0.114 nan 8.150 nan 0.000 0.488 288 K N 0.058 120.487 120.400 0.049 0.000 2.286 288 K HA 0.389 4.710 4.320 0.000 0.000 0.256 288 K C -0.012 176.568 176.600 -0.033 0.000 0.999 288 K CA 0.620 56.849 56.287 -0.096 0.000 0.908 288 K CB 0.561 32.833 32.500 -0.381 0.000 0.981 288 K HN 0.738 nan 8.250 nan 0.000 0.500 289 A N 1.305 124.086 122.820 -0.064 0.000 2.943 289 A HA 0.505 4.825 4.320 0.000 0.000 0.327 289 A C -0.449 177.087 177.584 -0.080 0.000 1.141 289 A CA -0.636 51.374 52.037 -0.045 0.000 0.773 289 A CB 0.577 19.559 19.000 -0.031 0.000 1.143 289 A HN 0.670 nan 8.150 nan 0.000 0.463 290 A N 1.067 123.833 122.820 -0.090 0.000 2.313 290 A HA 0.730 5.051 4.320 0.000 0.000 0.261 290 A C 0.535 178.034 177.584 -0.143 0.000 1.090 290 A CA 0.270 52.241 52.037 -0.110 0.000 0.807 290 A CB 0.370 19.306 19.000 -0.106 0.000 1.055 290 A HN 1.950 nan 8.150 nan 0.000 0.492 291 V N -1.996 117.844 119.914 -0.123 0.000 2.960 291 V HA 0.664 4.784 4.120 0.000 0.000 0.315 291 V C -0.824 175.221 176.094 -0.082 0.000 1.087 291 V CA -1.205 61.021 62.300 -0.124 0.000 0.982 291 V CB 1.021 32.826 31.823 -0.031 0.000 1.039 291 V HN 0.671 nan 8.190 nan 0.000 0.437 292 Y N 1.664 122.061 120.300 0.162 0.000 2.620 292 Y HA 0.284 4.833 4.550 -0.000 0.000 0.330 292 Y C 1.567 177.523 175.900 0.093 0.000 1.186 292 Y CA 0.194 58.368 58.100 0.124 0.000 1.467 292 Y CB 0.412 38.955 38.460 0.139 0.000 1.262 292 Y HN 0.717 nan 8.280 nan 0.000 0.550 293 E N 1.524 121.839 120.200 0.192 0.000 2.216 293 E HA -0.003 4.348 4.350 0.000 0.000 0.192 293 E C -0.042 176.577 176.600 0.032 0.000 0.973 293 E CA 0.473 56.928 56.400 0.091 0.000 0.851 293 E CB 0.270 29.992 29.700 0.038 0.000 0.804 293 E HN 0.738 nan 8.360 nan 0.000 0.477 294 Q N 0.146 119.933 119.800 -0.022 0.000 2.215 294 Q HA 0.222 4.562 4.340 0.000 0.000 0.256 294 Q C -0.493 175.382 176.000 -0.208 0.000 0.972 294 Q CA -0.636 55.011 55.803 -0.259 0.000 0.889 294 Q CB 1.130 29.541 28.738 -0.546 0.000 1.281 294 Q HN 0.228 nan 8.270 nan 0.000 0.456 295 H N -0.267 118.781 119.070 -0.037 0.000 2.862 295 H HA -0.162 4.395 4.556 0.001 0.000 0.290 295 H C 0.567 175.833 175.328 -0.103 0.000 1.211 295 H CA 0.890 56.885 56.048 -0.088 0.000 1.140 295 H CB -1.129 28.539 29.762 -0.157 0.000 1.341 295 H HN 0.650 nan 8.280 nan 0.000 0.392 296 R N 0.369 120.889 120.500 0.032 0.000 2.153 296 R HA -0.008 4.332 4.340 0.000 0.000 0.218 296 R C 1.197 177.521 176.300 0.039 0.000 1.072 296 R CA 1.414 57.545 56.100 0.053 0.000 0.990 296 R CB 0.500 30.900 30.300 0.168 0.000 0.889 296 R HN 0.554 nan 8.270 nan 0.000 0.452 297 E N 0.000 120.225 120.200 0.041 0.000 2.725 297 E HA 0.000 4.350 4.350 0.000 0.000 0.291 297 E CA 0.000 56.425 56.400 0.042 0.000 0.976 297 E CB 0.000 29.740 29.700 0.067 0.000 0.812 297 E HN 0.000 nan 8.360 nan 0.000 0.440