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 2qum_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNKVGMFYTY WSTEWMVDFP ATAKRIAGLG FDLMEISLGE FHNLSDAKKR DATA SEQUENCE ELKAVADDLG LTVMCCIGLK SEYDFASPDK SVRDAGTEYV KRLLDDCHLL DATA SEQUENCE GAPVFAGLTF CAWPQSPPLD MKDKRPYVDR AIESVRRVIK VAEDYGIIYA DATA SEQUENCE LEVVNRFEQW LCNDAKEAIA FADAVDSPAC KVQLDTFHMN IEETSFRDAI DATA SEQUENCE LACKGKMGHF HLGEANRLPP GEGRLPWDEI FGALKEIGYD GTIVMEPFMR DATA SEQUENCE KGGSVSRAVG VWRDMSNGAT DEEMDERARR SLQFVRDKLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 N N 1.903 120.588 118.700 -0.026 0.000 2.434 2 N HA 0.309 5.047 4.740 -0.003 0.000 0.272 2 N C -1.191 174.342 175.510 0.038 0.000 1.040 2 N CA -0.380 52.668 53.050 -0.004 0.000 0.956 2 N CB 1.443 39.967 38.487 0.061 0.000 1.108 2 N HN 0.376 nan 8.380 nan 0.000 0.481 3 K N 1.304 121.735 120.400 0.052 0.000 2.349 3 K HA 0.219 4.537 4.320 -0.003 0.000 0.288 3 K C -0.344 176.342 176.600 0.144 0.000 1.058 3 K CA -0.268 56.067 56.287 0.080 0.000 0.953 3 K CB 0.864 33.407 32.500 0.073 0.000 0.997 3 K HN 0.222 nan 8.250 nan 0.000 0.477 4 V N 2.749 122.755 119.914 0.153 0.000 2.407 4 V HA 0.442 4.560 4.120 -0.003 0.000 0.278 4 V C 0.694 176.986 176.094 0.331 0.000 1.037 4 V CA -0.528 61.907 62.300 0.226 0.000 0.900 4 V CB 1.374 33.295 31.823 0.164 0.000 0.983 4 V HN 0.966 nan 8.190 nan 0.000 0.459 5 G N 3.569 112.556 108.800 0.313 0.000 2.818 5 G HA2 0.732 4.690 3.960 -0.003 0.000 0.286 5 G HA3 0.732 4.690 3.960 -0.003 0.000 0.286 5 G C -1.336 173.485 174.900 -0.132 0.000 1.364 5 G CA -0.846 44.371 45.100 0.196 0.000 0.938 5 G HN 0.575 nan 8.290 nan 0.000 0.490 6 M N 0.243 119.540 119.600 -0.505 0.000 2.465 6 M HA 0.708 5.186 4.480 -0.003 0.000 0.316 6 M C -1.441 174.705 176.300 -0.257 0.000 1.121 6 M CA -1.119 53.766 55.300 -0.692 0.000 0.934 6 M CB 1.688 33.472 32.600 -1.359 0.000 1.692 6 M HN 0.335 nan 8.290 nan 0.000 0.444 7 F N 4.647 124.400 119.950 -0.328 0.000 2.471 7 F HA 0.169 4.695 4.527 -0.003 0.000 0.353 7 F C 0.653 176.450 175.800 -0.004 0.000 1.113 7 F CA 0.389 58.322 58.000 -0.111 0.000 1.262 7 F CB 0.685 39.564 39.000 -0.202 0.000 1.146 7 F HN 0.745 nan 8.300 nan 0.000 0.578 8 Y N 1.235 121.270 120.300 -0.441 0.000 2.403 8 Y HA -0.055 4.493 4.550 -0.004 0.000 0.291 8 Y C 1.736 177.617 175.900 -0.032 0.000 1.143 8 Y CA 1.201 59.181 58.100 -0.200 0.000 1.257 8 Y CB -2.056 36.266 38.460 -0.229 0.000 0.984 8 Y HN 0.488 nan 8.280 nan 0.000 0.550 9 T N -3.233 111.088 114.554 -0.389 0.000 3.272 9 T HA -0.028 4.320 4.350 -0.003 0.000 0.250 9 T C 1.421 176.038 174.700 -0.138 0.000 1.082 9 T CA 0.039 61.929 62.100 -0.350 0.000 0.968 9 T CB -1.248 67.484 68.868 -0.227 0.000 1.015 9 T HN 0.611 nan 8.240 nan 0.000 0.563 10 Y N 0.920 121.030 120.300 -0.318 0.000 2.102 10 Y HA -0.247 4.301 4.550 -0.004 0.000 0.280 10 Y C 1.842 177.419 175.900 -0.538 0.000 1.178 10 Y CA 1.655 59.403 58.100 -0.585 0.000 1.146 10 Y CB -0.116 37.715 38.460 -1.049 0.000 0.968 10 Y HN 0.306 nan 8.280 nan 0.000 0.504 11 W N -0.803 120.363 121.300 -0.223 0.000 2.872 11 W HA 0.193 4.852 4.660 -0.003 0.000 0.266 11 W C 1.105 177.490 176.519 -0.223 0.000 1.276 11 W CA 0.628 57.801 57.345 -0.286 0.000 1.471 11 W CB -0.549 28.808 29.460 -0.172 0.000 1.071 11 W HN -0.069 nan 8.180 nan 0.000 0.619 12 S N 0.641 116.338 115.700 -0.006 0.000 2.585 12 S HA 0.241 4.709 4.470 -0.003 0.000 0.277 12 S C 0.978 175.479 174.600 -0.165 0.000 1.241 12 S CA 0.043 58.187 58.200 -0.094 0.000 1.041 12 S CB 1.532 64.644 63.200 -0.146 0.000 0.987 12 S HN 0.115 nan 8.310 nan 0.000 0.512 13 T N 0.373 114.830 114.554 -0.161 0.000 3.129 13 T HA 0.401 4.749 4.350 -0.003 0.000 0.267 13 T C -0.219 174.318 174.700 -0.270 0.000 1.018 13 T CA -0.377 61.602 62.100 -0.202 0.000 0.903 13 T CB 0.003 68.788 68.868 -0.137 0.000 1.067 13 T HN 0.470 nan 8.240 nan 0.000 0.549 14 E N 0.010 120.058 120.200 -0.254 0.000 2.266 14 E HA 0.301 4.649 4.350 -0.003 0.000 0.268 14 E C -0.492 175.997 176.600 -0.183 0.000 0.879 14 E CA -0.837 55.436 56.400 -0.212 0.000 0.762 14 E CB 1.288 30.957 29.700 -0.052 0.000 1.199 14 E HN 0.375 nan 8.360 nan 0.000 0.422 15 W N 0.884 122.250 121.300 0.110 0.000 2.392 15 W HA -0.055 4.602 4.660 -0.005 0.000 0.279 15 W C 1.146 177.819 176.519 0.257 0.000 1.225 15 W CA -0.052 57.416 57.345 0.205 0.000 1.233 15 W CB 0.155 29.796 29.460 0.301 0.000 1.122 15 W HN 0.290 nan 8.180 nan 0.000 0.561 16 M N 1.145 120.977 119.600 0.386 0.000 2.188 16 M HA 0.389 4.867 4.480 -0.003 0.000 0.357 16 M C -0.262 176.114 176.300 0.128 0.000 1.204 16 M CA -0.980 54.523 55.300 0.338 0.000 1.095 16 M CB 0.440 33.215 32.600 0.292 0.000 1.604 16 M HN -0.118 nan 8.290 nan 0.000 0.464 17 V N 1.150 121.061 119.914 -0.004 0.000 3.103 17 V HA 0.680 4.798 4.120 -0.003 0.000 0.311 17 V C -1.216 174.784 176.094 -0.156 0.000 1.322 17 V CA -1.004 61.197 62.300 -0.164 0.000 1.063 17 V CB 1.873 33.504 31.823 -0.320 0.000 1.090 17 V HN 0.729 nan 8.190 nan 0.000 0.462 18 D N -0.023 120.314 120.400 -0.106 0.000 2.411 18 D HA 0.374 5.012 4.640 -0.003 0.000 0.225 18 D C 0.506 176.805 176.300 -0.002 0.000 1.156 18 D CA -0.271 53.743 54.000 0.024 0.000 0.874 18 D CB 0.485 41.295 40.800 0.016 0.000 1.034 18 D HN 0.437 nan 8.370 nan 0.000 0.502 19 F N 3.626 123.675 119.950 0.165 0.000 2.102 19 F HA -0.007 4.518 4.527 -0.004 0.000 0.298 19 F C -0.563 175.301 175.800 0.106 0.000 1.105 19 F CA 0.750 58.848 58.000 0.163 0.000 1.239 19 F CB -1.478 37.652 39.000 0.217 0.000 0.991 19 F HN 0.396 nan 8.300 nan 0.000 0.474 20 P HA -0.201 nan 4.420 nan 0.000 0.215 20 P C 1.529 178.885 177.300 0.092 0.000 1.157 20 P CA 2.335 65.530 63.100 0.158 0.000 0.868 20 P CB -0.205 31.572 31.700 0.128 0.000 0.788 21 A N -1.053 121.805 122.820 0.062 0.000 1.902 21 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 21 A C 2.248 179.814 177.584 -0.029 0.000 1.181 21 A CA 2.428 54.464 52.037 -0.001 0.000 0.623 21 A CB -1.908 17.076 19.000 -0.027 0.000 0.818 21 A HN 0.158 nan 8.150 nan 0.000 0.443 22 T N 0.226 114.775 114.554 -0.009 0.000 2.788 22 T HA 0.023 4.371 4.350 -0.003 0.000 0.268 22 T C 2.166 176.911 174.700 0.074 0.000 1.044 22 T CA 1.391 63.496 62.100 0.009 0.000 1.139 22 T CB -0.366 68.522 68.868 0.032 0.000 0.867 22 T HN 0.588 nan 8.240 nan 0.000 0.454 23 A N 1.898 124.771 122.820 0.089 0.000 1.898 23 A HA -0.094 4.224 4.320 -0.003 0.000 0.216 23 A C 2.255 179.885 177.584 0.076 0.000 1.181 23 A CA 1.413 53.507 52.037 0.095 0.000 0.620 23 A CB -0.372 18.688 19.000 0.100 0.000 0.819 23 A HN 0.449 nan 8.150 nan 0.000 0.442 24 K N -0.804 119.625 120.400 0.048 0.000 2.097 24 K HA -0.136 4.182 4.320 -0.003 0.000 0.206 24 K C 2.352 178.968 176.600 0.026 0.000 1.049 24 K CA 1.480 57.787 56.287 0.032 0.000 0.933 24 K CB -0.155 32.351 32.500 0.011 0.000 0.717 24 K HN 0.452 nan 8.250 nan 0.000 0.442 25 R N 1.189 121.679 120.500 -0.017 0.000 2.075 25 R HA -0.057 4.281 4.340 -0.003 0.000 0.232 25 R C 2.165 178.542 176.300 0.128 0.000 1.126 25 R CA 1.133 57.198 56.100 -0.057 0.000 0.963 25 R CB -0.129 29.961 30.300 -0.349 0.000 0.858 25 R HN 0.115 nan 8.270 nan 0.000 0.435 26 I N 0.482 121.180 120.570 0.214 0.000 2.202 26 I HA -0.210 3.958 4.170 -0.003 0.000 0.242 26 I C 2.514 178.824 176.117 0.321 0.000 1.091 26 I CA 1.225 62.722 61.300 0.327 0.000 1.368 26 I CB -0.358 37.757 38.000 0.192 0.000 1.058 26 I HN 0.289 nan 8.210 nan 0.000 0.410 27 A N 0.865 123.804 122.820 0.198 0.000 1.940 27 A HA -0.152 4.166 4.320 -0.003 0.000 0.219 27 A C 2.390 180.052 177.584 0.129 0.000 1.176 27 A CA 1.887 54.018 52.037 0.157 0.000 0.631 27 A CB -1.453 17.606 19.000 0.098 0.000 0.814 27 A HN 0.479 nan 8.150 nan 0.000 0.446 28 G N -0.652 108.216 108.800 0.112 0.000 2.498 28 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.219 28 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.219 28 G C 1.325 176.279 174.900 0.090 0.000 1.119 28 G CA 0.862 46.009 45.100 0.079 0.000 0.766 28 G HN 0.464 nan 8.290 nan 0.000 0.552 29 L N -0.496 120.823 121.223 0.160 0.000 2.509 29 L HA 0.283 4.621 4.340 -0.003 0.000 0.222 29 L C 1.999 178.844 176.870 -0.041 0.000 1.123 29 L CA 0.591 55.510 54.840 0.131 0.000 0.856 29 L CB 0.236 42.489 42.059 0.324 0.000 0.985 29 L HN 0.365 nan 8.230 nan 0.000 0.456 30 G N -0.752 108.035 108.800 -0.021 0.000 2.192 30 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.193 30 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.193 30 G C 0.051 174.842 174.900 -0.182 0.000 0.999 30 G CA -0.709 44.313 45.100 -0.130 0.000 0.659 30 G HN 0.077 nan 8.290 nan 0.000 0.503 31 F N 1.956 121.916 119.950 0.017 0.000 2.471 31 F HA 0.360 4.885 4.527 -0.003 0.000 0.353 31 F C 1.488 177.300 175.800 0.020 0.000 1.113 31 F CA 0.138 58.148 58.000 0.015 0.000 1.262 31 F CB 0.769 39.781 39.000 0.020 0.000 1.146 31 F HN -0.011 nan 8.300 nan 0.000 0.578 32 D N 1.681 122.202 120.400 0.201 0.000 2.289 32 D HA 0.043 4.681 4.640 -0.003 0.000 0.207 32 D C 0.217 176.593 176.300 0.126 0.000 0.966 32 D CA 0.832 54.905 54.000 0.121 0.000 0.868 32 D CB 0.441 41.292 40.800 0.084 0.000 0.943 32 D HN 0.242 nan 8.370 nan 0.000 0.514 33 L N -0.406 120.919 121.223 0.170 0.000 2.415 33 L HA 0.506 4.844 4.340 -0.003 0.000 0.256 33 L C -1.797 175.116 176.870 0.072 0.000 1.010 33 L CA -0.762 54.144 54.840 0.110 0.000 0.826 33 L CB 2.968 45.095 42.059 0.112 0.000 1.405 33 L HN -0.219 nan 8.230 nan 0.000 0.410 34 M N 3.047 122.662 119.600 0.025 0.000 2.263 34 M HA 0.461 4.939 4.480 -0.003 0.000 0.295 34 M C -1.618 174.652 176.300 -0.050 0.000 1.028 34 M CA -0.384 54.904 55.300 -0.020 0.000 0.921 34 M CB 1.697 34.295 32.600 -0.002 0.000 1.601 34 M HN 0.780 nan 8.290 nan 0.000 0.440 35 E N 5.513 125.674 120.200 -0.064 0.000 2.156 35 E HA 0.570 4.918 4.350 -0.003 0.000 0.279 35 E C -1.536 174.829 176.600 -0.392 0.000 0.965 35 E CA -0.769 55.566 56.400 -0.107 0.000 0.789 35 E CB 1.128 30.919 29.700 0.152 0.000 1.098 35 E HN 0.669 nan 8.360 nan 0.000 0.397 36 I N 1.054 121.351 120.570 -0.454 0.000 2.646 36 I HA 0.472 4.640 4.170 -0.003 0.000 0.299 36 I C -0.323 175.431 176.117 -0.605 0.000 1.036 36 I CA -0.736 60.052 61.300 -0.853 0.000 1.074 36 I CB 2.043 39.646 38.000 -0.662 0.000 1.258 36 I HN 0.307 nan 8.210 nan 0.000 0.430 37 S N 4.310 119.604 115.700 -0.676 0.000 2.565 37 S HA 0.483 4.951 4.470 -0.003 0.000 0.274 37 S C 0.601 175.154 174.600 -0.078 0.000 1.309 37 S CA -0.592 57.518 58.200 -0.150 0.000 1.043 37 S CB 0.497 63.755 63.200 0.098 0.000 0.939 37 S HN 0.716 nan 8.310 nan 0.000 0.504 38 L N 4.727 125.969 121.223 0.031 0.000 2.612 38 L HA 0.232 4.570 4.340 -0.003 0.000 0.230 38 L C 2.293 179.306 176.870 0.238 0.000 1.140 38 L CA 0.152 55.075 54.840 0.140 0.000 0.896 38 L CB -0.841 41.287 42.059 0.115 0.000 1.065 38 L HN 0.948 nan 8.230 nan 0.000 0.447 39 G N 0.386 109.308 108.800 0.204 0.000 2.545 39 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.217 39 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.217 39 G C 1.464 176.548 174.900 0.305 0.000 1.218 39 G CA 0.650 45.887 45.100 0.229 0.000 0.787 39 G HN 0.288 nan 8.290 nan 0.000 0.571 40 E N -0.187 120.225 120.200 0.353 0.000 2.042 40 E HA 0.018 4.366 4.350 -0.003 0.000 0.189 40 E C 2.178 178.944 176.600 0.277 0.000 0.974 40 E CA 0.116 56.725 56.400 0.349 0.000 0.806 40 E CB -0.565 29.411 29.700 0.461 0.000 0.769 40 E HN 0.372 nan 8.360 nan 0.000 0.451 41 F N 2.241 122.251 119.950 0.100 0.000 2.141 41 F HA -0.322 4.203 4.527 -0.004 0.000 0.300 41 F C 2.446 178.201 175.800 -0.075 0.000 1.079 41 F CA 2.208 60.085 58.000 -0.205 0.000 1.264 41 F CB -0.297 38.418 39.000 -0.475 0.000 1.011 41 F HN 0.171 nan 8.300 nan 0.000 0.487 42 H N 0.253 119.351 119.070 0.046 0.000 2.422 42 H HA -0.123 4.431 4.556 -0.003 0.000 0.298 42 H C 1.695 176.976 175.328 -0.079 0.000 1.098 42 H CA 2.195 58.233 56.048 -0.016 0.000 1.315 42 H CB -0.496 29.319 29.762 0.088 0.000 1.382 42 H HN 0.247 nan 8.280 nan 0.000 0.523 43 N N 0.200 118.816 118.700 -0.141 0.000 2.398 43 N HA -0.007 4.731 4.740 -0.003 0.000 0.188 43 N C -0.196 175.198 175.510 -0.193 0.000 1.122 43 N CA 0.009 52.951 53.050 -0.181 0.000 0.866 43 N CB 0.231 38.716 38.487 -0.004 0.000 0.970 43 N HN 0.199 nan 8.380 nan 0.000 0.462 44 L N 1.408 122.461 121.223 -0.282 0.000 2.473 44 L HA 0.051 4.389 4.340 -0.003 0.000 0.268 44 L C 1.110 177.811 176.870 -0.282 0.000 1.215 44 L CA -0.241 54.425 54.840 -0.290 0.000 0.823 44 L CB 0.271 42.045 42.059 -0.475 0.000 1.099 44 L HN 0.080 nan 8.230 nan 0.000 0.483 45 S N -0.081 115.503 115.700 -0.194 0.000 2.573 45 S HA -0.001 4.467 4.470 -0.003 0.000 0.277 45 S C 0.747 175.242 174.600 -0.175 0.000 1.346 45 S CA -0.491 57.619 58.200 -0.150 0.000 1.034 45 S CB 0.394 63.539 63.200 -0.092 0.000 0.879 45 S HN 0.600 nan 8.310 nan 0.000 0.528 46 D N 1.403 121.723 120.400 -0.133 0.000 2.384 46 D HA 0.017 4.655 4.640 -0.003 0.000 0.222 46 D C 1.695 177.942 176.300 -0.088 0.000 0.976 46 D CA 1.143 55.075 54.000 -0.114 0.000 0.915 46 D CB -0.329 40.425 40.800 -0.076 0.000 0.896 46 D HN 0.686 nan 8.370 nan 0.000 0.523 47 A N -0.155 122.617 122.820 -0.079 0.000 1.956 47 A HA 0.016 4.334 4.320 -0.003 0.000 0.212 47 A C 2.105 179.659 177.584 -0.050 0.000 1.188 47 A CA 0.486 52.493 52.037 -0.051 0.000 0.675 47 A CB 0.015 18.994 19.000 -0.036 0.000 0.845 47 A HN 0.050 nan 8.150 nan 0.000 0.455 48 K N 0.241 120.594 120.400 -0.079 0.000 2.097 48 K HA -0.068 4.250 4.320 -0.003 0.000 0.205 48 K C 1.953 178.504 176.600 -0.082 0.000 1.050 48 K CA 1.323 57.571 56.287 -0.066 0.000 0.938 48 K CB -0.116 32.330 32.500 -0.090 0.000 0.718 48 K HN 0.357 nan 8.250 nan 0.000 0.442 49 K N 0.609 120.892 120.400 -0.196 0.000 2.032 49 K HA -0.143 4.175 4.320 -0.003 0.000 0.209 49 K C 2.124 178.754 176.600 0.049 0.000 1.048 49 K CA 1.381 57.574 56.287 -0.157 0.000 0.927 49 K CB -0.086 32.248 32.500 -0.276 0.000 0.712 49 K HN 0.101 nan 8.250 nan 0.000 0.441 50 R N 0.817 121.314 120.500 -0.005 0.000 2.115 50 R HA -0.133 4.205 4.340 -0.003 0.000 0.230 50 R C 2.296 178.612 176.300 0.026 0.000 1.111 50 R CA 1.060 57.166 56.100 0.009 0.000 0.976 50 R CB -0.131 30.162 30.300 -0.012 0.000 0.870 50 R HN 0.367 nan 8.270 nan 0.000 0.445 51 E N 1.045 121.263 120.200 0.031 0.000 2.058 51 E HA -0.225 4.123 4.350 -0.003 0.000 0.194 51 E C 1.916 178.559 176.600 0.072 0.000 0.997 51 E CA 1.030 57.457 56.400 0.045 0.000 0.801 51 E CB 0.022 29.751 29.700 0.048 0.000 0.746 51 E HN 0.131 nan 8.360 nan 0.000 0.450 52 L N 1.591 122.882 121.223 0.114 0.000 2.017 52 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 52 L C 2.362 179.273 176.870 0.068 0.000 1.073 52 L CA 2.005 56.923 54.840 0.130 0.000 0.745 52 L CB -0.558 41.623 42.059 0.203 0.000 0.894 52 L HN -0.017 nan 8.230 nan 0.000 0.432 53 K N 0.009 120.441 120.400 0.052 0.000 2.063 53 K HA -0.110 4.208 4.320 -0.003 0.000 0.208 53 K C 1.927 178.532 176.600 0.008 0.000 1.048 53 K CA 1.771 58.065 56.287 0.011 0.000 0.928 53 K CB -0.651 31.847 32.500 -0.004 0.000 0.713 53 K HN 0.453 nan 8.250 nan 0.000 0.442 54 A N -0.055 122.775 122.820 0.017 0.000 1.855 54 A HA -0.072 4.246 4.320 -0.003 0.000 0.215 54 A C 2.350 179.945 177.584 0.020 0.000 1.191 54 A CA 1.721 53.766 52.037 0.013 0.000 0.613 54 A CB -0.883 18.125 19.000 0.014 0.000 0.829 54 A HN 0.099 nan 8.150 nan 0.000 0.442 55 V N 0.139 120.072 119.914 0.033 0.000 2.282 55 V HA -0.318 3.800 4.120 -0.003 0.000 0.249 55 V C 3.063 179.177 176.094 0.034 0.000 1.057 55 V CA 2.187 64.509 62.300 0.038 0.000 1.032 55 V CB -1.315 30.542 31.823 0.057 0.000 0.645 55 V HN 0.634 nan 8.190 nan 0.000 0.447 56 A N -0.220 122.619 122.820 0.032 0.000 1.877 56 A HA -0.254 4.064 4.320 -0.003 0.000 0.216 56 A C 2.024 179.617 177.584 0.015 0.000 1.186 56 A CA 2.041 54.092 52.037 0.024 0.000 0.620 56 A CB -0.697 18.309 19.000 0.009 0.000 0.822 56 A HN 0.538 nan 8.150 nan 0.000 0.443 57 D N -0.203 120.201 120.400 0.007 0.000 2.123 57 D HA -0.157 4.481 4.640 -0.003 0.000 0.196 57 D C 1.614 177.918 176.300 0.007 0.000 0.992 57 D CA 1.637 55.638 54.000 0.001 0.000 0.833 57 D CB -0.430 40.367 40.800 -0.006 0.000 0.954 57 D HN 0.498 nan 8.370 nan 0.000 0.455 58 D N -0.227 120.179 120.400 0.011 0.000 2.178 58 D HA -0.126 4.512 4.640 -0.003 0.000 0.201 58 D C 1.743 178.052 176.300 0.015 0.000 0.980 58 D CA 0.467 54.474 54.000 0.012 0.000 0.842 58 D CB -0.037 40.771 40.800 0.014 0.000 0.948 58 D HN 0.043 nan 8.370 nan 0.000 0.472 59 L N -0.265 120.971 121.223 0.021 0.000 2.418 59 L HA 0.283 4.621 4.340 -0.003 0.000 0.218 59 L C 1.990 178.875 176.870 0.025 0.000 1.125 59 L CA 1.086 55.941 54.840 0.026 0.000 0.835 59 L CB -0.559 41.522 42.059 0.037 0.000 0.953 59 L HN 0.294 nan 8.230 nan 0.000 0.454 60 G N -0.075 108.737 108.800 0.019 0.000 2.147 60 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.244 60 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.244 60 G C 0.021 174.936 174.900 0.025 0.000 1.005 60 G CA 0.367 45.477 45.100 0.017 0.000 0.713 60 G HN 0.241 nan 8.290 nan 0.000 0.515 61 L N 1.679 122.919 121.223 0.030 0.000 2.289 61 L HA 0.751 5.089 4.340 -0.003 0.000 0.285 61 L C 0.562 177.446 176.870 0.022 0.000 1.049 61 L CA -0.202 54.662 54.840 0.040 0.000 0.804 61 L CB 1.413 43.504 42.059 0.052 0.000 1.195 61 L HN 0.086 nan 8.230 nan 0.000 0.428 62 T N 4.293 118.861 114.554 0.025 0.000 2.856 62 T HA 0.515 4.863 4.350 -0.003 0.000 0.292 62 T C -0.496 174.200 174.700 -0.008 0.000 0.980 62 T CA -0.317 61.786 62.100 0.004 0.000 1.091 62 T CB 1.147 70.022 68.868 0.011 0.000 0.936 62 T HN 0.378 nan 8.240 nan 0.000 0.503 63 V N 5.354 125.244 119.914 -0.041 0.000 2.448 63 V HA 0.565 4.683 4.120 -0.003 0.000 0.295 63 V C 0.097 176.135 176.094 -0.094 0.000 1.025 63 V CA -0.847 61.408 62.300 -0.076 0.000 0.859 63 V CB 1.213 32.964 31.823 -0.119 0.000 0.988 63 V HN 0.927 nan 8.190 nan 0.000 0.431 64 M N 3.911 123.453 119.600 -0.096 0.000 2.821 64 M HA 0.906 5.384 4.480 -0.003 0.000 0.304 64 M C -1.075 175.149 176.300 -0.127 0.000 1.233 64 M CA -0.280 54.960 55.300 -0.100 0.000 0.851 64 M CB 2.277 34.816 32.600 -0.103 0.000 1.723 64 M HN 0.483 nan 8.290 nan 0.000 0.493 65 C N 0.374 119.622 119.300 -0.086 0.000 2.971 65 C HA 0.950 5.408 4.460 -0.003 0.000 0.310 65 C C -0.093 174.866 174.990 -0.052 0.000 1.285 65 C CA -0.729 58.248 59.018 -0.067 0.000 1.593 65 C CB 1.304 29.045 27.740 0.001 0.000 2.076 65 C HN 1.193 nan 8.230 nan 0.000 0.472 66 C N 0.790 120.048 119.300 -0.070 0.000 3.318 66 C HA 0.975 5.433 4.460 -0.003 0.000 0.329 66 C C -1.193 173.704 174.990 -0.155 0.000 1.449 66 C CA -0.532 58.384 59.018 -0.170 0.000 1.397 66 C CB 0.731 28.504 27.740 0.056 0.000 1.810 66 C HN 0.987 nan 8.230 nan 0.000 0.449 67 I N -0.632 119.788 120.570 -0.250 0.000 2.947 67 I HA 0.693 4.861 4.170 -0.003 0.000 0.301 67 I C -0.395 175.617 176.117 -0.175 0.000 1.453 67 I CA 0.095 61.313 61.300 -0.137 0.000 0.984 67 I CB 2.238 40.212 38.000 -0.042 0.000 1.333 67 I HN 1.357 nan 8.210 nan 0.000 0.475 68 G N 6.401 115.168 108.800 -0.055 0.000 3.418 68 G HA2 0.464 4.422 3.960 -0.003 0.000 0.325 68 G HA3 0.464 4.422 3.960 -0.003 0.000 0.325 68 G C -0.801 174.181 174.900 0.137 0.000 1.556 68 G CA -0.472 44.659 45.100 0.053 0.000 1.047 68 G HN 0.619 nan 8.290 nan 0.000 0.500 69 L N 1.768 123.037 121.223 0.076 0.000 2.678 69 L HA -0.039 4.299 4.340 -0.003 0.000 0.285 69 L C 1.070 178.018 176.870 0.129 0.000 1.233 69 L CA 0.495 55.421 54.840 0.144 0.000 0.920 69 L CB 0.239 42.343 42.059 0.075 0.000 1.176 69 L HN 0.384 nan 8.230 nan 0.000 0.495 70 K N 1.660 122.120 120.400 0.099 0.000 2.286 70 K HA -0.023 4.295 4.320 -0.003 0.000 0.256 70 K C 1.215 177.786 176.600 -0.049 0.000 0.999 70 K CA -0.072 56.191 56.287 -0.040 0.000 0.908 70 K CB 0.573 32.944 32.500 -0.216 0.000 0.981 70 K HN 0.576 nan 8.250 nan 0.000 0.500 71 S N 1.264 116.925 115.700 -0.065 0.000 2.383 71 S HA -0.172 4.296 4.470 -0.003 0.000 0.229 71 S C 1.514 176.089 174.600 -0.043 0.000 1.030 71 S CA 1.853 60.040 58.200 -0.022 0.000 1.002 71 S CB -0.222 62.965 63.200 -0.022 0.000 0.829 71 S HN 0.694 nan 8.310 nan 0.000 0.467 72 E N -1.062 119.019 120.200 -0.198 0.000 2.516 72 E HA -0.111 4.237 4.350 -0.003 0.000 0.199 72 E C 0.498 177.030 176.600 -0.113 0.000 1.069 72 E CA 0.745 57.007 56.400 -0.229 0.000 0.876 72 E CB -0.305 29.148 29.700 -0.413 0.000 0.843 72 E HN 0.839 nan 8.360 nan 0.000 0.530 73 Y N 0.368 120.695 120.300 0.045 0.000 2.588 73 Y HA 0.132 4.680 4.550 -0.003 0.000 0.247 73 Y C 0.391 176.446 175.900 0.258 0.000 1.157 73 Y CA -1.118 57.056 58.100 0.122 0.000 1.215 73 Y CB 0.738 39.226 38.460 0.047 0.000 1.245 73 Y HN -0.035 nan 8.280 nan 0.000 0.534 74 D N 1.375 121.968 120.400 0.321 0.000 2.503 74 D HA -0.145 4.493 4.640 -0.003 0.000 0.280 74 D C 0.814 177.364 176.300 0.416 0.000 1.405 74 D CA 0.681 54.867 54.000 0.311 0.000 1.049 74 D CB -0.026 40.916 40.800 0.237 0.000 1.127 74 D HN 0.169 nan 8.370 nan 0.000 0.551 75 F N 2.397 122.455 119.950 0.179 0.000 2.236 75 F HA -0.191 4.333 4.527 -0.004 0.000 0.302 75 F C 2.405 178.305 175.800 0.168 0.000 1.073 75 F CA 1.186 59.297 58.000 0.185 0.000 1.336 75 F CB -0.522 38.617 39.000 0.232 0.000 1.040 75 F HN 0.517 nan 8.300 nan 0.000 0.507 76 A N -1.398 121.643 122.820 0.368 0.000 2.275 76 A HA 0.133 4.451 4.320 -0.003 0.000 0.212 76 A C 1.278 178.999 177.584 0.228 0.000 1.201 76 A CA 0.268 52.479 52.037 0.289 0.000 0.843 76 A CB -0.546 18.648 19.000 0.324 0.000 0.873 76 A HN 0.126 nan 8.150 nan 0.000 0.492 77 S N 1.315 117.146 115.700 0.219 0.000 2.549 77 S HA 0.183 4.651 4.470 -0.003 0.000 0.286 77 S C -0.905 173.713 174.600 0.030 0.000 1.314 77 S CA -0.716 57.579 58.200 0.159 0.000 1.062 77 S CB 0.746 64.043 63.200 0.162 0.000 0.865 77 S HN 0.332 nan 8.310 nan 0.000 0.498 78 P HA -0.015 nan 4.420 nan 0.000 0.233 78 P C -0.028 177.259 177.300 -0.021 0.000 1.167 78 P CA 0.399 63.446 63.100 -0.089 0.000 0.770 78 P CB -0.064 31.564 31.700 -0.119 0.000 0.837 79 D N 1.080 121.491 120.400 0.019 0.000 2.365 79 D HA 0.017 4.655 4.640 -0.003 0.000 0.237 79 D C 1.324 177.641 176.300 0.028 0.000 1.190 79 D CA -0.243 53.773 54.000 0.028 0.000 0.867 79 D CB 0.681 41.508 40.800 0.046 0.000 1.050 79 D HN -0.263 nan 8.370 nan 0.000 0.491 80 K N 2.165 122.573 120.400 0.012 0.000 2.059 80 K HA -0.189 4.129 4.320 -0.003 0.000 0.212 80 K C 1.703 178.315 176.600 0.021 0.000 1.050 80 K CA 1.625 57.916 56.287 0.007 0.000 0.927 80 K CB -0.425 32.075 32.500 -0.001 0.000 0.714 80 K HN 0.551 nan 8.250 nan 0.000 0.447 81 S N -0.117 115.601 115.700 0.030 0.000 2.419 81 S HA -0.094 4.374 4.470 -0.003 0.000 0.233 81 S C 2.174 176.816 174.600 0.070 0.000 1.016 81 S CA 1.357 59.583 58.200 0.043 0.000 0.974 81 S CB -0.506 62.718 63.200 0.040 0.000 0.786 81 S HN 0.064 nan 8.310 nan 0.000 0.492 82 V N 2.364 122.324 119.914 0.077 0.000 2.379 82 V HA -0.067 4.051 4.120 -0.003 0.000 0.245 82 V C 2.871 179.053 176.094 0.146 0.000 1.044 82 V CA 1.736 64.108 62.300 0.119 0.000 1.036 82 V CB -0.692 31.199 31.823 0.113 0.000 0.664 82 V HN 0.477 nan 8.190 nan 0.000 0.453 83 R N 0.077 120.631 120.500 0.090 0.000 2.115 83 R HA -0.132 4.206 4.340 -0.003 0.000 0.230 83 R C 1.940 178.232 176.300 -0.013 0.000 1.111 83 R CA 1.533 57.655 56.100 0.037 0.000 0.976 83 R CB -0.400 29.888 30.300 -0.019 0.000 0.870 83 R HN 0.507 nan 8.270 nan 0.000 0.445 84 D N 0.891 121.301 120.400 0.016 0.000 2.103 84 D HA -0.062 4.576 4.640 -0.003 0.000 0.199 84 D C 1.889 178.218 176.300 0.048 0.000 0.978 84 D CA 1.440 55.444 54.000 0.007 0.000 0.829 84 D CB -0.292 40.517 40.800 0.015 0.000 0.981 84 D HN 0.171 nan 8.370 nan 0.000 0.464 85 A N 0.774 123.660 122.820 0.110 0.000 1.940 85 A HA -0.053 4.265 4.320 -0.003 0.000 0.219 85 A C 2.323 179.976 177.584 0.116 0.000 1.176 85 A CA 2.190 54.327 52.037 0.166 0.000 0.631 85 A CB -1.091 18.076 19.000 0.278 0.000 0.814 85 A HN 0.308 nan 8.150 nan 0.000 0.446 86 G N -0.456 108.465 108.800 0.203 0.000 2.414 86 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.215 86 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.215 86 G C 1.793 176.843 174.900 0.249 0.000 1.188 86 G CA 2.122 47.373 45.100 0.251 0.000 0.783 86 G HN 0.694 nan 8.290 nan 0.000 0.537 87 T N -1.141 113.423 114.554 0.017 0.000 2.833 87 T HA -0.024 4.324 4.350 -0.003 0.000 0.269 87 T C 1.996 176.717 174.700 0.035 0.000 1.054 87 T CA 1.563 63.632 62.100 -0.053 0.000 1.135 87 T CB -0.115 68.613 68.868 -0.232 0.000 0.869 87 T HN 0.152 nan 8.240 nan 0.000 0.466 88 E N 0.288 120.503 120.200 0.025 0.000 2.208 88 E HA -0.017 4.331 4.350 -0.003 0.000 0.193 88 E C 1.661 178.277 176.600 0.027 0.000 0.988 88 E CA 0.701 57.115 56.400 0.024 0.000 0.828 88 E CB -0.311 29.409 29.700 0.034 0.000 0.763 88 E HN 0.835 nan 8.360 nan 0.000 0.478 89 Y N 0.259 120.463 120.300 -0.160 0.000 2.286 89 Y HA -0.120 4.428 4.550 -0.003 0.000 0.293 89 Y C 2.058 177.843 175.900 -0.192 0.000 1.124 89 Y CA 0.889 58.824 58.100 -0.276 0.000 1.178 89 Y CB 0.001 38.007 38.460 -0.756 0.000 1.010 89 Y HN -0.206 nan 8.280 nan 0.000 0.536 90 V N 1.164 121.039 119.914 -0.066 0.000 2.515 90 V HA -0.250 3.868 4.120 -0.003 0.000 0.250 90 V C 2.126 178.131 176.094 -0.149 0.000 1.058 90 V CA 1.998 64.256 62.300 -0.070 0.000 1.064 90 V CB -0.500 31.566 31.823 0.404 0.000 0.675 90 V HN 0.351 nan 8.190 nan 0.000 0.461 91 K N -0.124 120.237 120.400 -0.065 0.000 2.148 91 K HA -0.103 4.215 4.320 -0.003 0.000 0.204 91 K C 2.336 178.874 176.600 -0.103 0.000 1.050 91 K CA 1.093 57.345 56.287 -0.059 0.000 0.942 91 K CB -0.178 32.304 32.500 -0.030 0.000 0.724 91 K HN 0.415 nan 8.250 nan 0.000 0.446 92 R N 0.589 120.991 120.500 -0.163 0.000 2.148 92 R HA 0.004 4.342 4.340 -0.003 0.000 0.223 92 R C 2.232 178.374 176.300 -0.263 0.000 1.088 92 R CA 0.729 56.742 56.100 -0.144 0.000 0.985 92 R CB -0.154 30.091 30.300 -0.092 0.000 0.880 92 R HN 0.181 nan 8.270 nan 0.000 0.451 93 L N 0.452 121.374 121.223 -0.503 0.000 2.156 93 L HA -0.096 4.242 4.340 -0.003 0.000 0.208 93 L C 2.204 178.802 176.870 -0.453 0.000 1.095 93 L CA 0.888 55.405 54.840 -0.538 0.000 0.770 93 L CB -0.278 41.384 42.059 -0.663 0.000 0.914 93 L HN 0.194 nan 8.230 nan 0.000 0.439 94 L N -0.524 120.440 121.223 -0.432 0.000 2.201 94 L HA -0.177 4.161 4.340 -0.003 0.000 0.212 94 L C 2.045 178.888 176.870 -0.045 0.000 1.105 94 L CA 0.739 55.414 54.840 -0.274 0.000 0.775 94 L CB -0.468 41.547 42.059 -0.074 0.000 0.913 94 L HN 0.249 nan 8.230 nan 0.000 0.440 95 D N 0.018 120.432 120.400 0.023 0.000 2.144 95 D HA -0.163 4.475 4.640 -0.003 0.000 0.200 95 D C 1.711 177.998 176.300 -0.022 0.000 0.978 95 D CA 1.071 55.115 54.000 0.073 0.000 0.833 95 D CB -0.053 40.806 40.800 0.098 0.000 0.961 95 D HN 0.265 nan 8.370 nan 0.000 0.470 96 D N -0.347 120.033 120.400 -0.033 0.000 2.149 96 D HA -0.064 4.574 4.640 -0.003 0.000 0.201 96 D C 2.159 178.429 176.300 -0.050 0.000 0.972 96 D CA 0.359 54.367 54.000 0.013 0.000 0.835 96 D CB -0.361 40.503 40.800 0.108 0.000 0.966 96 D HN 0.189 nan 8.370 nan 0.000 0.476 97 C N 0.229 119.454 119.300 -0.125 0.000 2.429 97 C HA -0.145 4.313 4.460 -0.003 0.000 0.277 97 C C 2.586 177.475 174.990 -0.167 0.000 1.262 97 C CA 0.614 59.547 59.018 -0.140 0.000 1.733 97 C CB -1.129 26.512 27.740 -0.165 0.000 2.010 97 C HN 0.456 nan 8.230 nan 0.000 0.483 98 H N 0.511 119.348 119.070 -0.389 0.000 2.353 98 H HA -0.103 4.451 4.556 -0.003 0.000 0.300 98 H C 2.003 177.164 175.328 -0.279 0.000 1.090 98 H CA 1.777 57.517 56.048 -0.514 0.000 1.327 98 H CB -0.449 28.653 29.762 -1.100 0.000 1.383 98 H HN 0.455 nan 8.280 nan 0.000 0.508 99 L N -0.314 120.733 121.223 -0.293 0.000 2.017 99 L HA -0.106 4.232 4.340 -0.003 0.000 0.208 99 L C 1.782 178.540 176.870 -0.187 0.000 1.073 99 L CA 1.327 56.026 54.840 -0.235 0.000 0.745 99 L CB -0.185 41.826 42.059 -0.081 0.000 0.894 99 L HN 0.324 nan 8.230 nan 0.000 0.432 100 L N 0.144 121.286 121.223 -0.135 0.000 2.622 100 L HA 0.058 4.396 4.340 -0.003 0.000 0.233 100 L C 1.422 178.210 176.870 -0.137 0.000 1.156 100 L CA 0.572 55.342 54.840 -0.117 0.000 0.866 100 L CB -0.765 41.209 42.059 -0.142 0.000 0.980 100 L HN 0.603 nan 8.230 nan 0.000 0.448 101 G N 0.450 109.138 108.800 -0.187 0.000 2.203 101 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.263 101 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.263 101 G C 0.461 175.299 174.900 -0.102 0.000 1.012 101 G CA 0.168 45.172 45.100 -0.159 0.000 0.749 101 G HN 0.543 nan 8.290 nan 0.000 0.512 102 A N 0.434 123.191 122.820 -0.105 0.000 2.540 102 A HA 0.564 4.882 4.320 -0.003 0.000 0.239 102 A C 0.094 177.655 177.584 -0.038 0.000 1.061 102 A CA -0.016 51.977 52.037 -0.074 0.000 0.758 102 A CB 0.594 19.548 19.000 -0.077 0.000 0.991 102 A HN 0.254 nan 8.150 nan 0.000 0.502 103 P HA 0.139 nan 4.420 nan 0.000 0.245 103 P C -0.172 177.138 177.300 0.016 0.000 1.199 103 P CA 0.510 63.611 63.100 0.002 0.000 0.807 103 P CB 0.287 31.985 31.700 -0.002 0.000 1.002 104 V N 0.361 120.269 119.914 -0.010 0.000 2.971 104 V HA 0.415 4.533 4.120 -0.003 0.000 0.309 104 V C -1.314 174.790 176.094 0.017 0.000 1.130 104 V CA -0.698 61.595 62.300 -0.010 0.000 0.964 104 V CB 2.615 34.369 31.823 -0.116 0.000 1.029 104 V HN -0.109 nan 8.190 nan 0.000 0.427 105 F N 3.642 123.497 119.950 -0.158 0.000 2.434 105 F HA 0.875 5.401 4.527 -0.003 0.000 0.355 105 F C 0.045 175.694 175.800 -0.252 0.000 1.115 105 F CA -0.466 57.397 58.000 -0.229 0.000 1.010 105 F CB 0.839 39.660 39.000 -0.299 0.000 1.234 105 F HN 0.723 nan 8.300 nan 0.000 0.439 106 A N 3.432 125.934 122.820 -0.530 0.000 2.464 106 A HA 1.006 5.324 4.320 -0.003 0.000 0.268 106 A C 0.407 177.718 177.584 -0.454 0.000 1.244 106 A CA -0.327 51.460 52.037 -0.418 0.000 0.871 106 A CB 0.584 19.506 19.000 -0.129 0.000 1.400 106 A HN 1.935 nan 8.150 nan 0.000 0.455 107 G N -1.918 106.719 108.800 -0.271 0.000 2.482 107 G HA2 0.068 4.026 3.960 -0.003 0.000 0.214 107 G HA3 0.068 4.026 3.960 -0.003 0.000 0.214 107 G C -0.674 174.067 174.900 -0.266 0.000 1.271 107 G CA -0.228 44.708 45.100 -0.274 0.000 0.944 107 G HN 1.186 nan 8.290 nan 0.000 0.568 108 L N 2.621 123.629 121.223 -0.357 0.000 2.423 108 L HA 0.307 4.645 4.340 -0.003 0.000 0.249 108 L C 2.163 178.790 176.870 -0.405 0.000 1.276 108 L CA 1.397 55.979 54.840 -0.429 0.000 1.199 108 L CB -0.897 40.919 42.059 -0.405 0.000 1.407 108 L HN 0.933 nan 8.230 nan 0.000 0.410 109 T N -2.817 111.588 114.554 -0.249 0.000 3.188 109 T HA 0.041 4.389 4.350 -0.003 0.000 0.250 109 T C 0.821 175.437 174.700 -0.139 0.000 1.077 109 T CA -0.062 61.885 62.100 -0.254 0.000 0.967 109 T CB -0.403 68.198 68.868 -0.445 0.000 1.006 109 T HN 0.357 nan 8.240 nan 0.000 0.552 110 F N -0.211 119.514 119.950 -0.375 0.000 2.899 110 F HA 0.628 5.152 4.527 -0.004 0.000 0.337 110 F C 0.076 175.779 175.800 -0.162 0.000 1.129 110 F CA -2.092 55.719 58.000 -0.315 0.000 1.128 110 F CB -0.416 38.498 39.000 -0.144 0.000 1.154 110 F HN 0.427 nan 8.300 nan 0.000 0.531 111 C N -0.359 118.531 119.300 -0.685 0.000 3.295 111 C HA 0.894 5.352 4.460 -0.003 0.000 0.341 111 C C -0.120 174.741 174.990 -0.215 0.000 1.418 111 C CA -0.938 57.853 59.018 -0.379 0.000 1.240 111 C CB 0.964 28.364 27.740 -0.566 0.000 1.562 111 C HN 0.671 nan 8.230 nan 0.000 0.457 112 A N -0.001 122.802 122.820 -0.027 0.000 2.363 112 A HA 0.699 5.017 4.320 -0.003 0.000 0.270 112 A C -1.127 176.528 177.584 0.119 0.000 1.121 112 A CA 0.036 52.112 52.037 0.064 0.000 0.800 112 A CB 0.266 19.329 19.000 0.105 0.000 1.052 112 A HN 1.547 nan 8.150 nan 0.000 0.493 113 W N 4.018 125.282 121.300 -0.060 0.000 2.957 113 W HA 0.631 5.289 4.660 -0.003 0.000 0.336 113 W C -2.867 173.657 176.519 0.008 0.000 1.087 113 W CA -1.692 55.630 57.345 -0.039 0.000 1.235 113 W CB 1.501 30.910 29.460 -0.084 0.000 1.399 113 W HN 0.516 nan 8.180 nan 0.000 0.480 114 P HA 0.441 nan 4.420 nan 0.000 0.280 114 P C -1.598 175.601 177.300 -0.169 0.000 1.272 114 P CA -0.461 62.218 63.100 -0.702 0.000 0.819 114 P CB 1.498 32.734 31.700 -0.773 0.000 1.122 115 Q N -0.338 119.467 119.800 0.008 0.000 2.545 115 Q HA 0.487 4.825 4.340 -0.003 0.000 0.273 115 Q C -1.775 174.312 176.000 0.145 0.000 0.975 115 Q CA -0.507 55.356 55.803 0.099 0.000 0.876 115 Q CB 1.305 30.167 28.738 0.205 0.000 1.472 115 Q HN 0.373 nan 8.270 nan 0.000 0.389 116 S N 2.844 118.528 115.700 -0.026 0.000 2.568 116 S HA 0.675 5.143 4.470 -0.003 0.000 0.302 116 S C -2.610 171.614 174.600 -0.627 0.000 1.082 116 S CA -1.077 56.983 58.200 -0.234 0.000 1.009 116 S CB 1.698 64.806 63.200 -0.153 0.000 1.069 116 S HN 0.522 nan 8.310 nan 0.000 0.500 117 P HA 0.223 nan 4.420 nan 0.000 0.269 117 P C -2.582 174.269 177.300 -0.747 0.000 1.217 117 P CA -0.878 61.235 63.100 -1.645 0.000 0.783 117 P CB -0.555 30.183 31.700 -1.604 0.000 0.898 118 P HA 0.108 nan 4.420 nan 0.000 0.271 118 P C 0.839 177.997 177.300 -0.236 0.000 1.218 118 P CA 0.032 62.972 63.100 -0.266 0.000 0.780 118 P CB 0.285 31.909 31.700 -0.126 0.000 0.901 119 L N 1.438 122.573 121.223 -0.147 0.000 2.351 119 L HA -0.171 4.167 4.340 -0.003 0.000 0.220 119 L C 1.165 177.980 176.870 -0.091 0.000 1.127 119 L CA 1.472 56.242 54.840 -0.116 0.000 0.786 119 L CB -0.674 41.340 42.059 -0.075 0.000 0.914 119 L HN 0.504 nan 8.230 nan 0.000 0.443 120 D N -1.867 118.490 120.400 -0.071 0.000 2.424 120 D HA 0.003 4.641 4.640 -0.003 0.000 0.220 120 D C 0.675 176.958 176.300 -0.028 0.000 1.150 120 D CA -0.186 53.793 54.000 -0.035 0.000 0.831 120 D CB 0.129 40.929 40.800 -0.001 0.000 0.981 120 D HN 0.017 nan 8.370 nan 0.000 0.500 121 M N 1.178 120.720 119.600 -0.097 0.000 2.194 121 M HA 0.159 4.637 4.480 -0.003 0.000 0.347 121 M C -0.070 176.201 176.300 -0.049 0.000 1.439 121 M CA 0.123 55.365 55.300 -0.097 0.000 1.131 121 M CB 1.313 33.703 32.600 -0.350 0.000 1.733 121 M HN -0.241 nan 8.290 nan 0.000 0.467 122 K N 2.247 122.665 120.400 0.030 0.000 2.225 122 K HA 0.143 4.461 4.320 -0.003 0.000 0.204 122 K C -0.208 176.433 176.600 0.068 0.000 1.047 122 K CA 0.653 56.962 56.287 0.036 0.000 0.970 122 K CB 0.225 32.751 32.500 0.043 0.000 0.939 122 K HN 0.584 nan 8.250 nan 0.000 0.472 123 D N 0.296 120.766 120.400 0.116 0.000 2.408 123 D HA 0.086 4.724 4.640 -0.003 0.000 0.243 123 D C 0.152 176.591 176.300 0.232 0.000 1.075 123 D CA -0.281 53.803 54.000 0.140 0.000 0.832 123 D CB 1.276 42.148 40.800 0.119 0.000 1.162 123 D HN 0.100 nan 8.370 nan 0.000 0.515 124 K N 3.146 123.694 120.400 0.247 0.000 2.361 124 K HA 0.077 4.395 4.320 -0.003 0.000 0.196 124 K C 1.339 178.121 176.600 0.304 0.000 1.039 124 K CA 0.059 56.567 56.287 0.368 0.000 1.001 124 K CB 0.342 33.081 32.500 0.398 0.000 0.795 124 K HN 0.181 nan 8.250 nan 0.000 0.495 125 R N 1.143 121.761 120.500 0.197 0.000 2.140 125 R HA -0.134 4.204 4.340 -0.003 0.000 0.250 125 R C -0.762 175.619 176.300 0.135 0.000 1.150 125 R CA 1.972 58.151 56.100 0.132 0.000 0.966 125 R CB -1.413 28.939 30.300 0.086 0.000 0.869 125 R HN 0.315 nan 8.270 nan 0.000 0.445 126 P HA -0.149 nan 4.420 nan 0.000 0.217 126 P C 0.660 178.000 177.300 0.066 0.000 1.150 126 P CA 1.291 64.444 63.100 0.088 0.000 0.832 126 P CB -0.024 31.718 31.700 0.070 0.000 0.787 127 Y N -1.062 119.303 120.300 0.108 0.000 2.220 127 Y HA -0.138 4.411 4.550 -0.001 0.000 0.291 127 Y C 2.371 178.300 175.900 0.049 0.000 1.129 127 Y CA 0.886 59.048 58.100 0.103 0.000 1.161 127 Y CB -1.426 37.127 38.460 0.156 0.000 0.997 127 Y HN -0.261 nan 8.280 nan 0.000 0.522 128 V N 0.125 120.151 119.914 0.186 0.000 2.295 128 V HA -0.289 3.829 4.120 -0.003 0.000 0.246 128 V C 1.793 177.896 176.094 0.016 0.000 1.049 128 V CA 2.166 64.545 62.300 0.131 0.000 1.024 128 V CB -0.583 31.297 31.823 0.095 0.000 0.648 128 V HN 0.326 nan 8.190 nan 0.000 0.447 129 D N -0.267 120.125 120.400 -0.013 0.000 2.144 129 D HA -0.131 4.507 4.640 -0.003 0.000 0.199 129 D C 2.422 178.684 176.300 -0.063 0.000 0.984 129 D CA 1.120 55.073 54.000 -0.079 0.000 0.834 129 D CB -0.268 40.502 40.800 -0.050 0.000 0.955 129 D HN 0.347 nan 8.370 nan 0.000 0.465 130 R N 0.262 120.756 120.500 -0.010 0.000 2.092 130 R HA 0.042 4.380 4.340 -0.003 0.000 0.231 130 R C 2.164 178.503 176.300 0.066 0.000 1.119 130 R CA 1.040 57.140 56.100 0.000 0.000 0.970 130 R CB -0.131 30.160 30.300 -0.016 0.000 0.864 130 R HN 0.099 nan 8.270 nan 0.000 0.440 131 A N 0.978 123.899 122.820 0.169 0.000 1.930 131 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 131 A C 2.067 179.845 177.584 0.324 0.000 1.175 131 A CA 0.978 53.251 52.037 0.393 0.000 0.627 131 A CB -0.329 19.037 19.000 0.610 0.000 0.815 131 A HN 0.167 nan 8.150 nan 0.000 0.443 132 I N -0.341 120.164 120.570 -0.108 0.000 2.286 132 I HA -0.196 3.972 4.170 -0.003 0.000 0.248 132 I C 2.347 178.382 176.117 -0.136 0.000 1.115 132 I CA 1.114 62.165 61.300 -0.416 0.000 1.392 132 I CB -0.175 37.440 38.000 -0.641 0.000 1.065 132 I HN 0.266 nan 8.210 nan 0.000 0.418 133 E N 0.396 120.541 120.200 -0.091 0.000 2.107 133 E HA -0.113 4.235 4.350 -0.003 0.000 0.191 133 E C 2.369 178.921 176.600 -0.081 0.000 0.982 133 E CA 1.021 57.373 56.400 -0.080 0.000 0.809 133 E CB -0.231 29.423 29.700 -0.076 0.000 0.756 133 E HN 0.348 nan 8.360 nan 0.000 0.459 134 S N 0.555 116.206 115.700 -0.081 0.000 2.399 134 S HA -0.083 4.385 4.470 -0.003 0.000 0.231 134 S C 2.166 176.634 174.600 -0.219 0.000 1.022 134 S CA 0.759 58.787 58.200 -0.287 0.000 0.983 134 S CB -0.046 62.836 63.200 -0.530 0.000 0.803 134 S HN 0.048 nan 8.310 nan 0.000 0.480 135 V N 1.559 121.548 119.914 0.124 0.000 2.591 135 V HA -0.027 4.091 4.120 -0.003 0.000 0.249 135 V C 2.265 178.342 176.094 -0.027 0.000 1.053 135 V CA 1.287 63.708 62.300 0.200 0.000 1.068 135 V CB -0.503 31.507 31.823 0.312 0.000 0.689 135 V HN 0.347 nan 8.190 nan 0.000 0.462 136 R N -0.101 120.372 120.500 -0.044 0.000 2.189 136 R HA -0.050 4.288 4.340 -0.003 0.000 0.223 136 R C 2.312 178.566 176.300 -0.078 0.000 1.092 136 R CA 0.948 57.005 56.100 -0.073 0.000 0.989 136 R CB -0.173 30.082 30.300 -0.074 0.000 0.876 136 R HN 0.485 nan 8.270 nan 0.000 0.457 137 R N -0.131 120.317 120.500 -0.087 0.000 2.240 137 R HA -0.013 4.325 4.340 -0.003 0.000 0.203 137 R C 1.854 178.113 176.300 -0.068 0.000 1.011 137 R CA 0.970 57.018 56.100 -0.087 0.000 1.007 137 R CB 0.392 30.624 30.300 -0.114 0.000 0.911 137 R HN 0.188 nan 8.270 nan 0.000 0.468 138 V N -3.280 116.606 119.914 -0.047 0.000 3.612 138 V HA 0.132 4.250 4.120 -0.003 0.000 0.268 138 V C 1.704 177.786 176.094 -0.019 0.000 1.365 138 V CA 0.000 62.304 62.300 0.006 0.000 1.044 138 V CB -0.026 31.887 31.823 0.150 0.000 0.820 138 V HN -0.010 nan 8.190 nan 0.000 0.444 139 I N 1.434 121.937 120.570 -0.112 0.000 2.248 139 I HA -0.167 4.001 4.170 -0.003 0.000 0.248 139 I C 2.322 178.408 176.117 -0.050 0.000 1.107 139 I CA 1.867 63.079 61.300 -0.146 0.000 1.373 139 I CB -0.263 37.630 38.000 -0.179 0.000 1.055 139 I HN 0.217 nan 8.210 nan 0.000 0.418 140 K N -0.176 120.188 120.400 -0.060 0.000 2.147 140 K HA -0.053 4.265 4.320 -0.003 0.000 0.205 140 K C 2.006 178.551 176.600 -0.092 0.000 1.049 140 K CA 1.218 57.466 56.287 -0.064 0.000 0.936 140 K CB -0.583 31.873 32.500 -0.073 0.000 0.722 140 K HN 0.266 nan 8.250 nan 0.000 0.446 141 V N 0.392 120.242 119.914 -0.106 0.000 2.490 141 V HA -0.240 3.878 4.120 -0.003 0.000 0.250 141 V C 2.118 178.124 176.094 -0.146 0.000 1.061 141 V CA 1.956 64.126 62.300 -0.217 0.000 1.064 141 V CB -0.631 31.095 31.823 -0.162 0.000 0.670 141 V HN 0.350 nan 8.190 nan 0.000 0.461 142 A N -0.588 122.267 122.820 0.058 0.000 1.930 142 A HA -0.129 4.189 4.320 -0.003 0.000 0.215 142 A C 2.156 179.821 177.584 0.136 0.000 1.176 142 A CA 1.231 53.382 52.037 0.190 0.000 0.632 142 A CB -0.293 18.906 19.000 0.332 0.000 0.819 142 A HN 0.593 nan 8.150 nan 0.000 0.445 143 E N 0.294 120.531 120.200 0.061 0.000 2.031 143 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 143 E C 1.430 178.048 176.600 0.030 0.000 0.994 143 E CA 1.363 57.789 56.400 0.044 0.000 0.800 143 E CB -0.292 29.413 29.700 0.009 0.000 0.752 143 E HN 0.508 nan 8.360 nan 0.000 0.447 144 D N 0.127 120.507 120.400 -0.033 0.000 2.144 144 D HA -0.156 4.482 4.640 -0.003 0.000 0.199 144 D C 1.677 177.990 176.300 0.022 0.000 0.984 144 D CA 1.104 55.069 54.000 -0.058 0.000 0.834 144 D CB -0.417 40.284 40.800 -0.166 0.000 0.955 144 D HN 0.339 nan 8.370 nan 0.000 0.465 145 Y N 0.086 120.355 120.300 -0.051 0.000 2.509 145 Y HA 0.024 4.572 4.550 -0.004 0.000 0.293 145 Y C 1.684 177.598 175.900 0.022 0.000 1.133 145 Y CA 0.110 58.172 58.100 -0.062 0.000 1.283 145 Y CB 0.339 38.761 38.460 -0.062 0.000 1.001 145 Y HN 0.063 nan 8.280 nan 0.000 0.555 146 G N 1.116 110.025 108.800 0.183 0.000 2.176 146 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.252 146 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.252 146 G C -0.254 174.725 174.900 0.132 0.000 1.024 146 G CA -0.053 45.125 45.100 0.129 0.000 0.755 146 G HN 0.154 nan 8.290 nan 0.000 0.507 147 I N 0.848 121.519 120.570 0.169 0.000 2.359 147 I HA 0.413 4.581 4.170 -0.003 0.000 0.294 147 I C 1.066 177.289 176.117 0.178 0.000 0.987 147 I CA -1.627 59.767 61.300 0.157 0.000 1.225 147 I CB 1.249 39.354 38.000 0.175 0.000 1.366 147 I HN 0.013 nan 8.210 nan 0.000 0.466 148 I N 6.363 127.023 120.570 0.150 0.000 2.471 148 I HA -0.008 4.160 4.170 -0.003 0.000 0.286 148 I C -0.505 175.750 176.117 0.229 0.000 1.079 148 I CA -0.215 61.187 61.300 0.171 0.000 1.398 148 I CB 0.192 38.268 38.000 0.127 0.000 1.403 148 I HN 0.401 nan 8.210 nan 0.000 0.530 149 Y N 7.071 127.459 120.300 0.148 0.000 2.504 149 Y HA 0.572 5.120 4.550 -0.004 0.000 0.339 149 Y C 0.254 176.209 175.900 0.093 0.000 0.974 149 Y CA -0.828 57.387 58.100 0.192 0.000 1.232 149 Y CB 0.642 39.229 38.460 0.212 0.000 1.108 149 Y HN 0.613 nan 8.280 nan 0.000 0.509 150 A N 6.515 129.393 122.820 0.096 0.000 2.306 150 A HA 0.698 5.016 4.320 -0.003 0.000 0.314 150 A C -1.247 176.324 177.584 -0.023 0.000 1.164 150 A CA -0.728 51.335 52.037 0.044 0.000 0.822 150 A CB 0.442 19.453 19.000 0.019 0.000 1.130 150 A HN 0.787 nan 8.150 nan 0.000 0.496 151 L N 2.124 123.301 121.223 -0.077 0.000 2.294 151 L HA 0.420 4.758 4.340 -0.003 0.000 0.283 151 L C 0.259 177.040 176.870 -0.148 0.000 1.015 151 L CA -0.297 54.402 54.840 -0.236 0.000 0.831 151 L CB 1.295 42.914 42.059 -0.734 0.000 1.217 151 L HN 0.885 nan 8.230 nan 0.000 0.420 152 E N 2.720 122.926 120.200 0.009 0.000 2.283 152 E HA 0.334 4.682 4.350 -0.003 0.000 0.278 152 E C -1.075 175.503 176.600 -0.037 0.000 1.027 152 E CA -0.686 55.672 56.400 -0.070 0.000 0.843 152 E CB 1.712 31.321 29.700 -0.151 0.000 1.062 152 E HN 0.337 nan 8.360 nan 0.000 0.401 153 V N 6.495 126.347 119.914 -0.103 0.000 2.334 153 V HA 0.164 4.282 4.120 -0.003 0.000 0.267 153 V C 0.231 176.197 176.094 -0.215 0.000 1.040 153 V CA -0.413 61.823 62.300 -0.108 0.000 0.866 153 V CB 0.412 32.179 31.823 -0.092 0.000 1.019 153 V HN 0.540 nan 8.190 nan 0.000 0.468 154 V N 2.954 122.675 119.914 -0.323 0.000 3.093 154 V HA 0.701 4.819 4.120 -0.003 0.000 0.320 154 V C 0.133 176.026 176.094 -0.335 0.000 1.093 154 V CA -1.148 60.693 62.300 -0.765 0.000 1.016 154 V CB 1.843 33.261 31.823 -0.676 0.000 1.096 154 V HN 0.868 nan 8.190 nan 0.000 0.452 155 N N 1.560 120.163 118.700 -0.162 0.000 2.415 155 N HA 0.122 4.860 4.740 -0.003 0.000 0.248 155 N C 1.039 176.521 175.510 -0.048 0.000 1.271 155 N CA 0.077 53.129 53.050 0.002 0.000 0.913 155 N CB 0.240 38.810 38.487 0.139 0.000 1.129 155 N HN 0.876 nan 8.380 nan 0.000 0.444 156 R N -0.262 120.108 120.500 -0.218 0.000 2.226 156 R HA -0.181 4.157 4.340 -0.003 0.000 0.246 156 R C 0.395 176.549 176.300 -0.243 0.000 1.161 156 R CA 1.540 57.467 56.100 -0.287 0.000 0.997 156 R CB -0.784 29.218 30.300 -0.496 0.000 0.870 156 R HN 0.561 nan 8.270 nan 0.000 0.465 157 F N 0.975 120.982 119.950 0.096 0.000 2.664 157 F HA 0.193 4.715 4.527 -0.008 0.000 0.296 157 F C 1.778 177.645 175.800 0.112 0.000 1.125 157 F CA 0.435 58.493 58.000 0.097 0.000 1.444 157 F CB 0.134 39.197 39.000 0.105 0.000 1.114 157 F HN 0.056 nan 8.300 nan 0.000 0.576 158 E N -1.449 118.928 120.200 0.296 0.000 2.413 158 E HA 0.084 4.432 4.350 -0.003 0.000 0.203 158 E C 0.814 177.562 176.600 0.247 0.000 0.957 158 E CA 0.203 56.764 56.400 0.269 0.000 0.950 158 E CB 0.613 30.593 29.700 0.466 0.000 0.957 158 E HN 0.093 nan 8.360 nan 0.000 0.497 159 Q N -1.288 118.646 119.800 0.224 0.000 2.737 159 Q HA 0.158 4.496 4.340 -0.003 0.000 0.307 159 Q C -1.203 174.969 176.000 0.287 0.000 0.905 159 Q CA -0.519 55.433 55.803 0.249 0.000 0.753 159 Q CB 1.289 30.086 28.738 0.099 0.000 1.463 159 Q HN 0.278 nan 8.270 nan 0.000 0.455 160 W N 0.389 121.681 121.300 -0.013 0.000 1.952 160 W HA 0.224 4.884 4.660 0.001 0.000 0.236 160 W C 0.313 176.843 176.519 0.019 0.000 0.880 160 W CA 0.033 57.364 57.345 -0.023 0.000 1.095 160 W CB -0.320 29.112 29.460 -0.048 0.000 0.933 160 W HN 0.414 nan 8.180 nan 0.000 0.553 161 L N 1.815 122.724 121.223 -0.523 0.000 2.023 161 L HA 0.030 4.368 4.340 -0.003 0.000 0.205 161 L C 0.478 177.320 176.870 -0.047 0.000 1.073 161 L CA 1.479 56.100 54.840 -0.365 0.000 0.745 161 L CB -0.559 41.316 42.059 -0.307 0.000 0.900 161 L HN -0.175 nan 8.230 nan 0.000 0.435 162 C N 0.257 119.562 119.300 0.008 0.000 2.386 162 C HA 0.233 4.690 4.460 -0.003 0.000 0.318 162 C C 1.063 176.045 174.990 -0.014 0.000 1.128 162 C CA -0.820 58.206 59.018 0.014 0.000 1.438 162 C CB 0.090 27.817 27.740 -0.022 0.000 1.987 162 C HN 0.356 nan 8.230 nan 0.000 0.426 163 N N 1.063 119.748 118.700 -0.026 0.000 2.325 163 N HA 0.034 4.772 4.740 -0.003 0.000 0.182 163 N C -0.115 175.354 175.510 -0.069 0.000 1.088 163 N CA 0.348 53.366 53.050 -0.053 0.000 0.879 163 N CB 0.426 38.881 38.487 -0.054 0.000 0.983 163 N HN 0.826 nan 8.380 nan 0.000 0.471 164 D N -1.161 119.204 120.400 -0.058 0.000 2.552 164 D HA 0.356 4.994 4.640 -0.003 0.000 0.239 164 D C 0.593 176.859 176.300 -0.057 0.000 1.139 164 D CA -0.866 53.094 54.000 -0.066 0.000 0.914 164 D CB 0.839 41.599 40.800 -0.068 0.000 1.461 164 D HN -0.118 nan 8.370 nan 0.000 0.462 165 A N 1.012 123.798 122.820 -0.056 0.000 1.892 165 A HA -0.271 4.047 4.320 -0.003 0.000 0.218 165 A C 1.940 179.504 177.584 -0.034 0.000 1.188 165 A CA 2.467 54.478 52.037 -0.044 0.000 0.631 165 A CB -0.886 18.094 19.000 -0.033 0.000 0.822 165 A HN 0.719 nan 8.150 nan 0.000 0.447 166 K N -0.242 120.140 120.400 -0.029 0.000 2.059 166 K HA -0.249 4.069 4.320 -0.003 0.000 0.212 166 K C 1.941 178.537 176.600 -0.008 0.000 1.050 166 K CA 1.995 58.272 56.287 -0.017 0.000 0.927 166 K CB -0.239 32.250 32.500 -0.018 0.000 0.714 166 K HN 0.670 nan 8.250 nan 0.000 0.447 167 E N -0.282 119.913 120.200 -0.009 0.000 2.072 167 E HA -0.181 4.167 4.350 -0.003 0.000 0.191 167 E C 2.031 178.643 176.600 0.020 0.000 0.985 167 E CA 0.990 57.398 56.400 0.013 0.000 0.801 167 E CB -0.131 29.577 29.700 0.012 0.000 0.750 167 E HN 0.471 nan 8.360 nan 0.000 0.452 168 A N 1.582 124.381 122.820 -0.035 0.000 1.902 168 A HA -0.175 4.143 4.320 -0.003 0.000 0.217 168 A C 2.143 179.716 177.584 -0.019 0.000 1.181 168 A CA 1.019 52.999 52.037 -0.093 0.000 0.623 168 A CB -0.433 18.475 19.000 -0.153 0.000 0.818 168 A HN 0.112 nan 8.150 nan 0.000 0.443 169 I N 0.141 120.706 120.570 -0.009 0.000 2.208 169 I HA -0.273 3.895 4.170 -0.003 0.000 0.245 169 I C 2.915 179.049 176.117 0.029 0.000 1.097 169 I CA 1.554 62.858 61.300 0.007 0.000 1.363 169 I CB -1.687 36.314 38.000 0.001 0.000 1.051 169 I HN 0.370 nan 8.210 nan 0.000 0.413 170 A N 0.375 123.216 122.820 0.034 0.000 1.902 170 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 170 A C 2.294 179.903 177.584 0.042 0.000 1.181 170 A CA 1.268 53.322 52.037 0.027 0.000 0.623 170 A CB -1.005 18.009 19.000 0.022 0.000 0.818 170 A HN 0.352 nan 8.150 nan 0.000 0.443 171 F N 0.934 120.832 119.950 -0.086 0.000 2.102 171 F HA -0.077 4.447 4.527 -0.004 0.000 0.298 171 F C 2.564 178.299 175.800 -0.108 0.000 1.105 171 F CA 1.161 59.095 58.000 -0.111 0.000 1.239 171 F CB -0.528 38.354 39.000 -0.197 0.000 0.991 171 F HN 0.244 nan 8.300 nan 0.000 0.474 172 A N -0.163 122.789 122.820 0.220 0.000 1.902 172 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 172 A C 1.948 179.558 177.584 0.044 0.000 1.181 172 A CA 1.908 54.019 52.037 0.123 0.000 0.623 172 A CB -0.981 18.053 19.000 0.057 0.000 0.818 172 A HN 0.421 nan 8.150 nan 0.000 0.443 173 D N 0.117 120.530 120.400 0.021 0.000 2.178 173 D HA -0.030 4.608 4.640 -0.003 0.000 0.201 173 D C 2.108 178.389 176.300 -0.032 0.000 0.980 173 D CA 1.359 55.356 54.000 -0.004 0.000 0.842 173 D CB -0.303 40.493 40.800 -0.005 0.000 0.948 173 D HN 0.453 nan 8.370 nan 0.000 0.472 174 A N 0.430 123.210 122.820 -0.066 0.000 1.897 174 A HA -0.074 4.244 4.320 -0.003 0.000 0.215 174 A C 2.470 179.984 177.584 -0.117 0.000 1.181 174 A CA 0.754 52.720 52.037 -0.118 0.000 0.620 174 A CB -0.587 18.286 19.000 -0.212 0.000 0.821 174 A HN 0.128 nan 8.150 nan 0.000 0.443 175 V N 0.424 120.276 119.914 -0.104 0.000 2.407 175 V HA -0.205 3.913 4.120 -0.003 0.000 0.248 175 V C 1.074 177.140 176.094 -0.047 0.000 1.055 175 V CA 1.690 63.948 62.300 -0.069 0.000 1.049 175 V CB -1.184 30.640 31.823 0.002 0.000 0.662 175 V HN 0.821 nan 8.190 nan 0.000 0.455 176 D N 0.352 120.734 120.400 -0.029 0.000 2.812 176 D HA -0.179 4.459 4.640 -0.003 0.000 0.237 176 D C -0.199 176.092 176.300 -0.016 0.000 1.162 176 D CA 0.947 54.934 54.000 -0.021 0.000 0.740 176 D CB -0.926 39.856 40.800 -0.030 0.000 1.000 176 D HN 0.565 nan 8.370 nan 0.000 0.416 177 S N 1.099 116.797 115.700 -0.004 0.000 2.546 177 S HA 0.717 5.185 4.470 -0.003 0.000 0.274 177 S C -2.147 172.466 174.600 0.021 0.000 1.121 177 S CA -1.128 57.073 58.200 0.001 0.000 0.887 177 S CB 2.003 65.195 63.200 -0.012 0.000 1.094 177 S HN -0.051 nan 8.310 nan 0.000 0.474 178 P HA 0.142 nan 4.420 nan 0.000 0.222 178 P C 0.793 178.129 177.300 0.060 0.000 1.147 178 P CA 0.905 64.028 63.100 0.038 0.000 0.790 178 P CB 0.139 31.858 31.700 0.031 0.000 0.780 179 A N -2.015 120.846 122.820 0.068 0.000 2.220 179 A HA 0.066 4.384 4.320 -0.003 0.000 0.211 179 A C 0.887 178.560 177.584 0.148 0.000 1.176 179 A CA 0.037 52.142 52.037 0.112 0.000 0.834 179 A CB -0.793 18.282 19.000 0.125 0.000 0.868 179 A HN 0.295 nan 8.150 nan 0.000 0.488 180 C N 2.269 121.630 119.300 0.102 0.000 2.303 180 C HA 0.614 5.072 4.460 -0.003 0.000 0.341 180 C C -0.220 174.831 174.990 0.102 0.000 1.244 180 C CA -0.694 58.391 59.018 0.112 0.000 1.765 180 C CB -0.787 26.982 27.740 0.048 0.000 2.379 180 C HN 0.397 nan 8.230 nan 0.000 0.530 181 K N 4.109 124.581 120.400 0.119 0.000 2.409 181 K HA 0.631 4.949 4.320 -0.003 0.000 0.252 181 K C -0.979 175.642 176.600 0.036 0.000 1.036 181 K CA -0.608 55.730 56.287 0.084 0.000 0.871 181 K CB 1.582 34.153 32.500 0.118 0.000 1.374 181 K HN 0.416 nan 8.250 nan 0.000 0.459 182 V N 1.239 121.163 119.914 0.016 0.000 2.617 182 V HA 0.300 4.418 4.120 -0.003 0.000 0.298 182 V C -0.111 175.976 176.094 -0.011 0.000 1.048 182 V CA -0.595 61.684 62.300 -0.035 0.000 0.964 182 V CB 1.474 33.273 31.823 -0.039 0.000 1.004 182 V HN 0.608 nan 8.190 nan 0.000 0.466 183 Q N 3.713 123.482 119.800 -0.052 0.000 2.310 183 Q HA 0.603 4.941 4.340 -0.003 0.000 0.270 183 Q C -1.814 174.119 176.000 -0.110 0.000 1.025 183 Q CA -0.533 55.233 55.803 -0.062 0.000 0.772 183 Q CB 1.708 30.393 28.738 -0.088 0.000 1.253 183 Q HN 0.693 nan 8.270 nan 0.000 0.450 184 L N 2.169 123.332 121.223 -0.100 0.000 2.334 184 L HA 0.596 4.934 4.340 -0.003 0.000 0.270 184 L C -0.479 176.130 176.870 -0.436 0.000 1.018 184 L CA -0.863 53.884 54.840 -0.154 0.000 0.811 184 L CB 1.745 43.817 42.059 0.023 0.000 1.271 184 L HN 0.638 nan 8.230 nan 0.000 0.443 185 D N -0.258 119.976 120.400 -0.276 0.000 2.696 185 D HA 0.128 4.766 4.640 -0.003 0.000 0.251 185 D C 0.875 177.098 176.300 -0.129 0.000 1.188 185 D CA -0.263 53.609 54.000 -0.214 0.000 0.876 185 D CB 2.104 43.008 40.800 0.174 0.000 1.334 185 D HN 0.687 nan 8.370 nan 0.000 0.540 186 T N 1.432 115.886 114.554 -0.167 0.000 2.737 186 T HA -0.220 4.128 4.350 -0.003 0.000 0.269 186 T C 1.862 176.633 174.700 0.118 0.000 1.040 186 T CA 0.783 62.913 62.100 0.050 0.000 1.142 186 T CB -0.455 68.447 68.868 0.056 0.000 0.861 186 T HN 0.409 nan 8.240 nan 0.000 0.456 187 F N 2.433 122.340 119.950 -0.071 0.000 2.113 187 F HA -0.068 4.457 4.527 -0.003 0.000 0.297 187 F C 2.477 178.187 175.800 -0.149 0.000 1.103 187 F CA 1.346 59.269 58.000 -0.129 0.000 1.248 187 F CB -0.540 38.312 39.000 -0.246 0.000 0.999 187 F HN 0.199 nan 8.300 nan 0.000 0.475 188 H N -0.187 118.750 119.070 -0.220 0.000 2.436 188 H HA -0.006 4.547 4.556 -0.004 0.000 0.294 188 H C 2.296 177.469 175.328 -0.258 0.000 1.048 188 H CA 1.695 57.549 56.048 -0.325 0.000 1.353 188 H CB -0.481 29.212 29.762 -0.115 0.000 1.414 188 H HN 0.364 nan 8.280 nan 0.000 0.536 189 M N 0.484 120.036 119.600 -0.080 0.000 2.159 189 M HA -0.152 4.326 4.480 -0.003 0.000 0.263 189 M C 2.120 178.202 176.300 -0.363 0.000 1.063 189 M CA 1.314 56.498 55.300 -0.193 0.000 1.110 189 M CB -0.292 32.237 32.600 -0.118 0.000 1.374 189 M HN 0.104 nan 8.290 nan 0.000 0.411 190 N N 0.735 119.320 118.700 -0.192 0.000 2.348 190 N HA -0.148 4.590 4.740 -0.003 0.000 0.185 190 N C 1.108 176.503 175.510 -0.191 0.000 1.019 190 N CA 1.251 54.222 53.050 -0.131 0.000 0.880 190 N CB 0.102 38.637 38.487 0.080 0.000 0.965 190 N HN 0.179 nan 8.380 nan 0.000 0.437 191 I N 0.042 120.475 120.570 -0.229 0.000 2.810 191 I HA 0.055 4.223 4.170 -0.003 0.000 0.262 191 I C 1.793 177.813 176.117 -0.161 0.000 1.131 191 I CA 0.843 62.041 61.300 -0.170 0.000 1.453 191 I CB -0.868 37.027 38.000 -0.175 0.000 1.161 191 I HN 0.127 nan 8.210 nan 0.000 0.444 192 E N 0.636 120.727 120.200 -0.181 0.000 2.216 192 E HA 0.052 4.400 4.350 -0.003 0.000 0.192 192 E C 0.375 176.867 176.600 -0.180 0.000 0.973 192 E CA 0.221 56.525 56.400 -0.161 0.000 0.851 192 E CB 0.250 29.868 29.700 -0.136 0.000 0.804 192 E HN 0.409 nan 8.360 nan 0.000 0.477 193 E N 1.193 121.240 120.200 -0.256 0.000 2.289 193 E HA 0.124 4.472 4.350 -0.003 0.000 0.278 193 E C 0.625 177.041 176.600 -0.307 0.000 1.032 193 E CA -0.037 56.193 56.400 -0.284 0.000 0.854 193 E CB 1.399 30.878 29.700 -0.367 0.000 1.046 193 E HN -0.107 nan 8.360 nan 0.000 0.409 194 T N 1.150 115.584 114.554 -0.199 0.000 2.857 194 T HA -0.078 4.270 4.350 -0.003 0.000 0.266 194 T C 0.874 175.479 174.700 -0.158 0.000 1.048 194 T CA 1.049 63.059 62.100 -0.150 0.000 1.139 194 T CB 0.178 68.994 68.868 -0.088 0.000 0.874 194 T HN 0.325 nan 8.240 nan 0.000 0.455 195 S N -0.238 115.362 115.700 -0.167 0.000 2.733 195 S HA 0.433 4.901 4.470 -0.003 0.000 0.294 195 S C 0.329 174.870 174.600 -0.098 0.000 1.149 195 S CA -0.794 57.352 58.200 -0.090 0.000 1.034 195 S CB 0.140 63.329 63.200 -0.019 0.000 1.015 195 S HN 0.149 nan 8.310 nan 0.000 0.486 196 F N 3.443 123.368 119.950 -0.042 0.000 2.069 196 F HA -0.031 4.494 4.527 -0.002 0.000 0.298 196 F C 2.607 178.394 175.800 -0.023 0.000 1.113 196 F CA 1.787 59.765 58.000 -0.037 0.000 1.214 196 F CB -0.322 38.641 39.000 -0.062 0.000 0.978 196 F HN 0.580 nan 8.300 nan 0.000 0.474 197 R N 0.727 121.338 120.500 0.185 0.000 2.097 197 R HA -0.202 4.136 4.340 -0.003 0.000 0.236 197 R C 1.938 178.267 176.300 0.049 0.000 1.135 197 R CA 2.329 58.484 56.100 0.091 0.000 0.934 197 R CB -0.539 29.803 30.300 0.070 0.000 0.846 197 R HN 0.169 nan 8.270 nan 0.000 0.431 198 D N 0.112 120.531 120.400 0.031 0.000 2.149 198 D HA -0.164 4.474 4.640 -0.003 0.000 0.198 198 D C 1.749 178.049 176.300 0.001 0.000 0.990 198 D CA 1.528 55.533 54.000 0.009 0.000 0.839 198 D CB -0.364 40.433 40.800 -0.004 0.000 0.948 198 D HN 0.459 nan 8.370 nan 0.000 0.460 199 A N 0.809 123.626 122.820 -0.004 0.000 1.877 199 A HA -0.148 4.170 4.320 -0.003 0.000 0.216 199 A C 2.397 179.988 177.584 0.012 0.000 1.186 199 A CA 1.006 53.037 52.037 -0.010 0.000 0.620 199 A CB -0.728 18.253 19.000 -0.033 0.000 0.822 199 A HN 0.196 nan 8.150 nan 0.000 0.443 200 I N -0.303 120.287 120.570 0.033 0.000 2.226 200 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 200 I C 2.373 178.483 176.117 -0.011 0.000 1.100 200 I CA 1.034 62.339 61.300 0.008 0.000 1.374 200 I CB -0.385 37.608 38.000 -0.011 0.000 1.057 200 I HN 0.285 nan 8.210 nan 0.000 0.413 201 L N 0.693 121.917 121.223 0.001 0.000 2.042 201 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 201 L C 2.840 179.711 176.870 0.003 0.000 1.076 201 L CA 1.440 56.282 54.840 0.003 0.000 0.749 201 L CB -0.815 41.249 42.059 0.008 0.000 0.893 201 L HN 0.259 nan 8.230 nan 0.000 0.432 202 A N -1.208 121.612 122.820 0.001 0.000 2.076 202 A HA -0.208 4.110 4.320 -0.003 0.000 0.220 202 A C 2.149 179.734 177.584 0.001 0.000 1.160 202 A CA 1.647 53.684 52.037 -0.000 0.000 0.653 202 A CB -0.943 18.054 19.000 -0.005 0.000 0.801 202 A HN 0.595 nan 8.150 nan 0.000 0.455 203 C N -0.293 119.005 119.300 -0.002 0.000 2.626 203 C HA 0.192 4.650 4.460 -0.003 0.000 0.266 203 C C 1.199 176.195 174.990 0.010 0.000 1.317 203 C CA -0.643 58.374 59.018 -0.002 0.000 1.716 203 C CB -1.736 25.994 27.740 -0.015 0.000 1.819 203 C HN 0.565 nan 8.230 nan 0.000 0.578 204 K N 1.138 121.547 120.400 0.014 0.000 2.511 204 K HA 0.176 4.493 4.320 -0.003 0.000 0.277 204 K C 1.303 177.930 176.600 0.044 0.000 1.025 204 K CA 1.296 57.601 56.287 0.031 0.000 1.112 204 K CB -0.151 32.364 32.500 0.026 0.000 0.859 204 K HN 0.543 nan 8.250 nan 0.000 0.485 205 G N 3.688 112.530 108.800 0.069 0.000 2.189 205 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.267 205 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.267 205 G C 0.380 175.324 174.900 0.074 0.000 0.975 205 G CA 0.909 46.052 45.100 0.072 0.000 0.644 205 G HN 0.732 nan 8.290 nan 0.000 0.537 206 K N -1.373 119.070 120.400 0.071 0.000 2.533 206 K HA 0.375 4.693 4.320 -0.003 0.000 0.202 206 K C 0.389 177.033 176.600 0.072 0.000 1.096 206 K CA -0.447 55.879 56.287 0.064 0.000 1.056 206 K CB 0.718 33.240 32.500 0.038 0.000 0.890 206 K HN 0.291 nan 8.250 nan 0.000 0.552 207 M N 0.695 120.352 119.600 0.096 0.000 2.120 207 M HA 0.213 4.691 4.480 -0.003 0.000 0.354 207 M C 0.811 177.259 176.300 0.247 0.000 1.287 207 M CA 0.107 55.451 55.300 0.073 0.000 1.103 207 M CB 1.293 33.802 32.600 -0.152 0.000 1.623 207 M HN 0.159 nan 8.290 nan 0.000 0.471 208 G N 2.346 111.271 108.800 0.208 0.000 2.762 208 G HA2 0.082 4.039 3.960 -0.003 0.000 0.209 208 G HA3 0.082 4.039 3.960 -0.003 0.000 0.209 208 G C -0.223 174.901 174.900 0.372 0.000 1.134 208 G CA 0.187 45.445 45.100 0.264 0.000 0.781 208 G HN 0.659 nan 8.290 nan 0.000 0.528 209 H N -1.760 117.420 119.070 0.183 0.000 3.003 209 H HA 0.611 5.165 4.556 -0.003 0.000 0.327 209 H C -2.404 173.026 175.328 0.169 0.000 1.353 209 H CA -1.932 54.235 56.048 0.198 0.000 1.142 209 H CB 1.586 31.375 29.762 0.044 0.000 1.864 209 H HN -0.074 nan 8.280 nan 0.000 0.529 210 F N 2.290 121.972 119.950 -0.448 0.000 2.604 210 F HA 0.407 4.933 4.527 -0.003 0.000 0.316 210 F C -1.315 174.331 175.800 -0.257 0.000 1.136 210 F CA -0.256 57.540 58.000 -0.340 0.000 0.989 210 F CB 1.353 40.229 39.000 -0.206 0.000 1.258 210 F HN 0.651 nan 8.300 nan 0.000 0.451 211 H N 5.743 124.387 119.070 -0.711 0.000 2.492 211 H HA 0.647 5.201 4.556 -0.004 0.000 0.345 211 H C -1.048 174.046 175.328 -0.389 0.000 1.136 211 H CA -1.090 54.702 56.048 -0.426 0.000 1.202 211 H CB 2.060 31.638 29.762 -0.307 0.000 1.524 211 H HN 0.418 nan 8.280 nan 0.000 0.506 212 L N 2.320 123.544 121.223 0.001 0.000 2.322 212 L HA 0.655 4.993 4.340 -0.003 0.000 0.281 212 L C 0.207 177.145 176.870 0.112 0.000 1.014 212 L CA -0.612 54.314 54.840 0.143 0.000 0.815 212 L CB 1.961 44.144 42.059 0.206 0.000 1.247 212 L HN 0.777 nan 8.230 nan 0.000 0.421 213 G N 1.413 110.381 108.800 0.281 0.000 2.691 213 G HA2 0.348 4.306 3.960 -0.003 0.000 0.298 213 G HA3 0.348 4.306 3.960 -0.003 0.000 0.298 213 G C -1.236 173.856 174.900 0.319 0.000 1.471 213 G CA -0.540 44.674 45.100 0.191 0.000 0.912 213 G HN 0.326 nan 8.290 nan 0.000 0.553 214 E N 0.437 120.800 120.200 0.271 0.000 2.421 214 E HA 0.390 4.738 4.350 -0.003 0.000 0.253 214 E C 1.839 178.566 176.600 0.211 0.000 1.277 214 E CA 0.220 56.769 56.400 0.248 0.000 0.968 214 E CB 0.883 30.696 29.700 0.188 0.000 1.040 214 E HN 0.583 nan 8.360 nan 0.000 0.512 215 A N 1.565 124.486 122.820 0.168 0.000 1.948 215 A HA -0.251 4.067 4.320 -0.003 0.000 0.220 215 A C 1.176 178.942 177.584 0.302 0.000 1.177 215 A CA 2.250 54.417 52.037 0.217 0.000 0.636 215 A CB -0.673 18.400 19.000 0.121 0.000 0.815 215 A HN 0.603 nan 8.150 nan 0.000 0.449 216 N N -1.849 116.946 118.700 0.159 0.000 2.320 216 N HA 0.173 4.911 4.740 -0.003 0.000 0.237 216 N C 0.142 175.617 175.510 -0.059 0.000 1.129 216 N CA 0.034 53.133 53.050 0.080 0.000 0.854 216 N CB 0.026 38.540 38.487 0.045 0.000 1.083 216 N HN 0.448 nan 8.380 nan 0.000 0.504 217 R N -1.062 119.371 120.500 -0.113 0.000 3.776 217 R HA -0.137 4.201 4.340 -0.003 0.000 0.312 217 R C -0.713 175.519 176.300 -0.113 0.000 1.181 217 R CA 0.472 56.433 56.100 -0.231 0.000 0.836 217 R CB -2.443 27.621 30.300 -0.393 0.000 1.324 217 R HN 0.383 nan 8.270 nan 0.000 0.501 218 L N 0.606 121.806 121.223 -0.039 0.000 2.431 218 L HA 0.454 4.792 4.340 -0.003 0.000 0.260 218 L C -1.742 175.117 176.870 -0.018 0.000 1.098 218 L CA -2.301 52.520 54.840 -0.032 0.000 0.800 218 L CB 0.456 42.508 42.059 -0.012 0.000 1.210 218 L HN -0.297 nan 8.230 nan 0.000 0.465 219 P HA -0.002 nan 4.420 nan 0.000 0.262 219 P C -2.404 174.857 177.300 -0.065 0.000 1.182 219 P CA -0.567 62.495 63.100 -0.063 0.000 0.761 219 P CB -0.239 31.424 31.700 -0.061 0.000 0.795 220 P HA -0.023 nan 4.420 nan 0.000 0.265 220 P C 0.917 177.900 177.300 -0.527 0.000 1.193 220 P CA 1.020 63.964 63.100 -0.261 0.000 0.765 220 P CB 0.367 31.745 31.700 -0.537 0.000 0.823 221 G N 3.040 111.381 108.800 -0.764 0.000 2.259 221 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.217 221 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.217 221 G C 0.802 175.343 174.900 -0.598 0.000 1.001 221 G CA -0.119 44.063 45.100 -1.530 0.000 0.627 221 G HN 0.529 nan 8.290 nan 0.000 0.501 222 E N 0.532 120.573 120.200 -0.266 0.000 2.479 222 E HA 0.376 4.724 4.350 -0.003 0.000 0.193 222 E C 1.487 178.074 176.600 -0.022 0.000 1.049 222 E CA 0.403 56.730 56.400 -0.122 0.000 0.870 222 E CB 0.482 30.135 29.700 -0.078 0.000 0.944 222 E HN 0.582 nan 8.360 nan 0.000 0.492 223 G N 0.531 109.369 108.800 0.063 0.000 3.251 223 G HA2 0.199 4.157 3.960 -0.003 0.000 0.248 223 G HA3 0.199 4.157 3.960 -0.003 0.000 0.248 223 G C 0.188 175.158 174.900 0.117 0.000 1.320 223 G CA -0.687 44.471 45.100 0.098 0.000 0.982 223 G HN 0.070 nan 8.290 nan 0.000 0.575 224 R N -0.654 119.880 120.500 0.056 0.000 2.334 224 R HA 0.323 4.661 4.340 -0.003 0.000 0.216 224 R C 0.394 176.615 176.300 -0.132 0.000 0.905 224 R CA -0.383 55.718 56.100 0.001 0.000 1.064 224 R CB -0.291 30.008 30.300 -0.001 0.000 1.046 224 R HN 0.223 nan 8.270 nan 0.000 0.508 225 L N 3.352 124.406 121.223 -0.280 0.000 2.499 225 L HA 0.101 4.439 4.340 -0.003 0.000 0.281 225 L C -1.614 174.743 176.870 -0.855 0.000 1.234 225 L CA -1.456 52.963 54.840 -0.701 0.000 0.839 225 L CB 0.200 41.586 42.059 -1.123 0.000 1.104 225 L HN -0.005 nan 8.230 nan 0.000 0.500 226 P HA -0.013 nan 4.420 nan 0.000 0.244 226 P C 0.185 177.216 177.300 -0.448 0.000 1.769 226 P CA -0.092 62.707 63.100 -0.501 0.000 1.102 226 P CB -0.142 31.305 31.700 -0.423 0.000 1.937 227 W N 1.237 122.541 121.300 0.007 0.000 2.338 227 W HA -0.149 4.510 4.660 -0.002 0.000 0.304 227 W C 1.919 178.541 176.519 0.172 0.000 1.212 227 W CA 0.651 58.081 57.345 0.142 0.000 1.264 227 W CB -0.766 28.953 29.460 0.431 0.000 1.142 227 W HN 0.206 nan 8.180 nan 0.000 0.512 228 D N 0.145 120.732 120.400 0.312 0.000 2.104 228 D HA -0.236 4.402 4.640 -0.003 0.000 0.194 228 D C 1.819 178.199 176.300 0.135 0.000 0.994 228 D CA 1.727 55.852 54.000 0.207 0.000 0.830 228 D CB -0.669 40.208 40.800 0.127 0.000 0.959 228 D HN 0.350 nan 8.370 nan 0.000 0.452 229 E N 0.353 120.582 120.200 0.048 0.000 2.077 229 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 229 E C 2.366 178.965 176.600 -0.001 0.000 0.989 229 E CA 0.609 57.015 56.400 0.009 0.000 0.800 229 E CB -0.010 29.667 29.700 -0.038 0.000 0.746 229 E HN 0.265 nan 8.360 nan 0.000 0.452 230 I N -0.256 120.277 120.570 -0.062 0.000 2.193 230 I HA -0.223 3.945 4.170 -0.003 0.000 0.240 230 I C 1.998 178.038 176.117 -0.128 0.000 1.084 230 I CA 0.984 62.215 61.300 -0.114 0.000 1.365 230 I CB -0.258 37.606 38.000 -0.228 0.000 1.064 230 I HN 0.088 nan 8.210 nan 0.000 0.410 231 F N 0.701 120.711 119.950 0.100 0.000 2.325 231 F HA -0.045 4.480 4.527 -0.003 0.000 0.299 231 F C 2.467 178.268 175.800 0.000 0.000 1.090 231 F CA 1.006 59.028 58.000 0.036 0.000 1.392 231 F CB -0.667 38.355 39.000 0.037 0.000 1.053 231 F HN 0.031 nan 8.300 nan 0.000 0.521 232 G N -0.315 108.585 108.800 0.167 0.000 2.403 232 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.216 232 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.216 232 G C 1.874 176.806 174.900 0.053 0.000 1.154 232 G CA 0.720 45.877 45.100 0.095 0.000 0.784 232 G HN 0.401 nan 8.290 nan 0.000 0.538 233 A N 0.670 123.506 122.820 0.027 0.000 1.898 233 A HA 0.129 4.447 4.320 -0.003 0.000 0.216 233 A C 2.416 179.986 177.584 -0.023 0.000 1.181 233 A CA 1.106 53.144 52.037 0.002 0.000 0.620 233 A CB -0.423 18.575 19.000 -0.004 0.000 0.819 233 A HN 0.335 nan 8.150 nan 0.000 0.442 234 L N -0.604 120.579 121.223 -0.067 0.000 2.042 234 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 234 L C 2.567 179.461 176.870 0.041 0.000 1.076 234 L CA 1.844 56.635 54.840 -0.081 0.000 0.749 234 L CB -0.443 41.528 42.059 -0.147 0.000 0.893 234 L HN 0.379 nan 8.230 nan 0.000 0.432 235 K N -0.340 120.095 120.400 0.059 0.000 2.148 235 K HA -0.210 4.108 4.320 -0.003 0.000 0.204 235 K C 2.002 178.628 176.600 0.044 0.000 1.050 235 K CA 1.143 57.466 56.287 0.060 0.000 0.942 235 K CB -0.065 32.470 32.500 0.058 0.000 0.724 235 K HN 0.322 nan 8.250 nan 0.000 0.446 236 E N 1.398 121.619 120.200 0.034 0.000 2.106 236 E HA -0.153 4.195 4.350 -0.003 0.000 0.192 236 E C 1.756 178.374 176.600 0.030 0.000 0.984 236 E CA 0.926 57.343 56.400 0.028 0.000 0.806 236 E CB 0.020 29.733 29.700 0.022 0.000 0.750 236 E HN 0.429 nan 8.360 nan 0.000 0.458 237 I N -3.127 117.463 120.570 0.034 0.000 3.684 237 I HA 0.324 4.492 4.170 -0.003 0.000 0.304 237 I C 1.089 177.247 176.117 0.069 0.000 1.278 237 I CA 0.508 61.834 61.300 0.043 0.000 1.272 237 I CB -0.028 37.993 38.000 0.034 0.000 1.029 237 I HN 0.121 nan 8.210 nan 0.000 0.458 238 G N 1.669 110.510 108.800 0.068 0.000 2.273 238 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.280 238 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.280 238 G C 0.006 174.962 174.900 0.093 0.000 1.047 238 G CA 0.326 45.465 45.100 0.064 0.000 0.869 238 G HN 0.736 nan 8.290 nan 0.000 0.502 239 Y N 0.536 120.828 120.300 -0.013 0.000 2.537 239 Y HA 0.393 4.942 4.550 -0.003 0.000 0.339 239 Y C 1.055 176.959 175.900 0.006 0.000 1.066 239 Y CA 0.269 58.363 58.100 -0.011 0.000 1.357 239 Y CB 0.871 39.299 38.460 -0.053 0.000 1.175 239 Y HN 0.144 nan 8.280 nan 0.000 0.525 240 D N 3.653 123.772 120.400 -0.468 0.000 2.440 240 D HA 0.203 4.841 4.640 -0.003 0.000 0.216 240 D C 0.802 176.761 176.300 -0.569 0.000 1.150 240 D CA 0.203 53.971 54.000 -0.385 0.000 0.832 240 D CB 0.097 40.788 40.800 -0.180 0.000 0.992 240 D HN 0.733 nan 8.370 nan 0.000 0.502 241 G N -0.455 107.566 108.800 -1.299 0.000 2.588 241 G HA2 0.316 4.274 3.960 -0.003 0.000 0.278 241 G HA3 0.316 4.274 3.960 -0.003 0.000 0.278 241 G C 0.252 174.996 174.900 -0.260 0.000 1.307 241 G CA -0.217 44.405 45.100 -0.796 0.000 1.016 241 G HN 0.240 nan 8.290 nan 0.000 0.503 242 T N -1.916 112.725 114.554 0.145 0.000 2.926 242 T HA 0.455 4.802 4.350 -0.003 0.000 0.307 242 T C 0.030 175.068 174.700 0.563 0.000 1.059 242 T CA 0.005 62.297 62.100 0.321 0.000 1.122 242 T CB 0.595 69.631 68.868 0.281 0.000 0.972 242 T HN 0.299 nan 8.240 nan 0.000 0.545 243 I N 1.989 122.836 120.570 0.461 0.000 2.534 243 I HA 0.458 4.626 4.170 -0.003 0.000 0.288 243 I C -0.964 175.392 176.117 0.398 0.000 1.077 243 I CA -1.191 60.390 61.300 0.469 0.000 1.051 243 I CB 2.370 40.636 38.000 0.442 0.000 1.234 243 I HN 0.441 nan 8.210 nan 0.000 0.425 244 V N 6.510 126.646 119.914 0.371 0.000 2.638 244 V HA 0.444 4.562 4.120 -0.003 0.000 0.306 244 V C -0.008 176.123 176.094 0.061 0.000 1.052 244 V CA -0.695 61.760 62.300 0.258 0.000 0.885 244 V CB 2.054 34.111 31.823 0.391 0.000 0.999 244 V HN 0.753 nan 8.190 nan 0.000 0.424 245 M N 2.637 122.225 119.600 -0.019 0.000 2.216 245 M HA 0.657 5.135 4.480 -0.003 0.000 0.356 245 M C -0.229 175.890 176.300 -0.302 0.000 1.205 245 M CA 0.185 55.411 55.300 -0.123 0.000 1.122 245 M CB 1.077 33.628 32.600 -0.081 0.000 1.571 245 M HN 0.714 nan 8.290 nan 0.000 0.464 246 E N 4.647 124.600 120.200 -0.411 0.000 2.795 246 E HA 0.480 4.828 4.350 -0.003 0.000 0.226 246 E C -2.777 173.395 176.600 -0.713 0.000 1.088 246 E CA -1.866 54.151 56.400 -0.637 0.000 0.812 246 E CB 1.189 30.342 29.700 -0.911 0.000 1.328 246 E HN 0.498 nan 8.360 nan 0.000 0.410 247 P HA 0.301 nan 4.420 nan 0.000 0.288 247 P C -1.249 175.628 177.300 -0.705 0.000 1.267 247 P CA -0.346 62.480 63.100 -0.456 0.000 0.815 247 P CB 0.457 32.075 31.700 -0.137 0.000 0.989 248 F N 2.033 121.867 119.950 -0.193 0.000 2.610 248 F HA 0.413 4.938 4.527 -0.002 0.000 0.355 248 F C 0.875 176.540 175.800 -0.223 0.000 1.140 248 F CA -0.136 57.727 58.000 -0.229 0.000 1.037 248 F CB 1.175 40.006 39.000 -0.281 0.000 1.287 248 F HN 0.174 nan 8.300 nan 0.000 0.457 249 M N 0.951 120.509 119.600 -0.070 0.000 2.279 249 M HA 0.291 4.769 4.480 -0.003 0.000 0.299 249 M C 0.230 176.466 176.300 -0.106 0.000 0.970 249 M CA 0.142 55.382 55.300 -0.101 0.000 1.065 249 M CB 0.917 33.440 32.600 -0.129 0.000 1.669 249 M HN 0.217 nan 8.290 nan 0.000 0.582 250 R N 2.324 122.756 120.500 -0.112 0.000 2.407 250 R HA 0.393 4.731 4.340 -0.003 0.000 0.303 250 R C -0.272 175.968 176.300 -0.101 0.000 0.981 250 R CA -0.504 55.533 56.100 -0.104 0.000 0.905 250 R CB 1.561 31.791 30.300 -0.116 0.000 1.099 250 R HN 0.119 nan 8.270 nan 0.000 0.459 251 K N 0.145 120.500 120.400 -0.075 0.000 2.240 251 K HA 0.597 4.915 4.320 -0.003 0.000 0.237 251 K C 0.544 177.121 176.600 -0.039 0.000 1.027 251 K CA -0.190 56.062 56.287 -0.058 0.000 0.937 251 K CB 1.204 33.700 32.500 -0.006 0.000 1.171 251 K HN 0.560 nan 8.250 nan 0.000 0.479 252 G N -0.961 107.835 108.800 -0.008 0.000 2.258 252 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.233 252 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.233 252 G C 0.324 175.214 174.900 -0.018 0.000 1.006 252 G CA -0.105 44.994 45.100 -0.002 0.000 0.620 252 G HN 0.997 nan 8.290 nan 0.000 0.511 253 G N -0.573 108.191 108.800 -0.059 0.000 2.601 253 G HA2 0.590 4.548 3.960 -0.003 0.000 0.317 253 G HA3 0.590 4.548 3.960 -0.003 0.000 0.317 253 G C 1.024 175.869 174.900 -0.091 0.000 1.246 253 G CA 1.009 46.060 45.100 -0.082 0.000 1.012 253 G HN 0.576 nan 8.290 nan 0.000 0.494 254 S N -1.097 114.545 115.700 -0.098 0.000 2.402 254 S HA -0.123 4.345 4.470 -0.003 0.000 0.229 254 S C 2.526 177.029 174.600 -0.161 0.000 1.021 254 S CA 1.004 59.179 58.200 -0.041 0.000 0.974 254 S CB -0.138 63.110 63.200 0.081 0.000 0.800 254 S HN 0.311 nan 8.310 nan 0.000 0.484 255 V N 1.858 121.482 119.914 -0.483 0.000 2.307 255 V HA -0.145 3.973 4.120 -0.003 0.000 0.245 255 V C 2.409 178.265 176.094 -0.395 0.000 1.045 255 V CA 1.826 63.715 62.300 -0.685 0.000 1.024 255 V CB -1.034 30.261 31.823 -0.881 0.000 0.651 255 V HN 0.431 nan 8.190 nan 0.000 0.449 256 S N -0.153 115.360 115.700 -0.311 0.000 2.365 256 S HA -0.312 4.156 4.470 -0.003 0.000 0.225 256 S C 2.085 176.463 174.600 -0.369 0.000 1.039 256 S CA 2.201 60.221 58.200 -0.300 0.000 1.033 256 S CB -0.458 62.630 63.200 -0.185 0.000 0.887 256 S HN 0.586 nan 8.310 nan 0.000 0.447 257 R N 1.348 121.731 120.500 -0.194 0.000 2.081 257 R HA -0.035 4.303 4.340 -0.003 0.000 0.235 257 R C 2.354 178.555 176.300 -0.164 0.000 1.131 257 R CA 1.302 57.348 56.100 -0.090 0.000 0.960 257 R CB -0.516 29.859 30.300 0.125 0.000 0.856 257 R HN 0.377 nan 8.270 nan 0.000 0.436 258 A N 0.478 123.220 122.820 -0.131 0.000 2.019 258 A HA -0.084 4.234 4.320 -0.003 0.000 0.219 258 A C 1.934 179.420 177.584 -0.163 0.000 1.164 258 A CA 1.532 53.474 52.037 -0.158 0.000 0.644 258 A CB -0.237 18.754 19.000 -0.015 0.000 0.805 258 A HN 0.350 nan 8.150 nan 0.000 0.449 259 V N -4.172 115.550 119.914 -0.321 0.000 3.621 259 V HA 0.539 4.656 4.120 -0.003 0.000 0.285 259 V C 1.232 177.042 176.094 -0.474 0.000 1.346 259 V CA 0.379 62.429 62.300 -0.415 0.000 1.104 259 V CB -0.900 30.379 31.823 -0.906 0.000 0.913 259 V HN 1.381 nan 8.190 nan 0.000 0.432 260 G N 0.604 108.990 108.800 -0.691 0.000 2.198 260 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.257 260 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.257 260 G C 0.021 174.082 174.900 -1.398 0.000 1.042 260 G CA 0.195 44.607 45.100 -1.147 0.000 0.791 260 G HN 0.851 nan 8.290 nan 0.000 0.502 261 V N 0.316 119.565 119.914 -1.108 0.000 2.299 261 V HA 0.330 4.448 4.120 -0.003 0.000 0.255 261 V C 1.245 177.023 176.094 -0.526 0.000 1.100 261 V CA -0.037 61.868 62.300 -0.657 0.000 0.938 261 V CB -0.280 31.320 31.823 -0.372 0.000 1.139 261 V HN 0.522 nan 8.190 nan 0.000 0.490 262 W N 3.667 124.934 121.300 -0.055 0.000 2.630 262 W HA 0.173 4.830 4.660 -0.004 0.000 0.271 262 W C 1.255 177.749 176.519 -0.042 0.000 1.244 262 W CA -0.713 56.603 57.345 -0.049 0.000 1.353 262 W CB 0.298 29.730 29.460 -0.046 0.000 1.080 262 W HN 0.424 nan 8.180 nan 0.000 0.594 263 R N 1.260 121.841 120.500 0.136 0.000 2.778 263 R HA 0.360 4.698 4.340 -0.003 0.000 0.277 263 R C -1.064 175.240 176.300 0.007 0.000 0.977 263 R CA -0.915 55.227 56.100 0.070 0.000 0.950 263 R CB 1.241 31.582 30.300 0.068 0.000 1.165 263 R HN -0.253 nan 8.270 nan 0.000 0.474 264 D N 1.992 122.393 120.400 0.000 0.000 2.493 264 D HA -0.036 4.602 4.640 -0.003 0.000 0.240 264 D C 0.332 176.615 176.300 -0.028 0.000 1.142 264 D CA 0.245 54.232 54.000 -0.023 0.000 0.872 264 D CB 0.717 41.506 40.800 -0.018 0.000 1.173 264 D HN 0.507 nan 8.370 nan 0.000 0.467 265 M N 2.097 121.669 119.600 -0.047 0.000 2.306 265 M HA 0.017 4.495 4.480 -0.003 0.000 0.292 265 M C 1.411 177.682 176.300 -0.048 0.000 1.018 265 M CA 0.143 55.416 55.300 -0.045 0.000 1.007 265 M CB -0.338 32.227 32.600 -0.058 0.000 1.510 265 M HN 0.484 nan 8.290 nan 0.000 0.537 266 S N -0.247 115.419 115.700 -0.056 0.000 2.575 266 S HA 0.049 4.517 4.470 -0.003 0.000 0.215 266 S C 0.806 175.383 174.600 -0.038 0.000 0.966 266 S CA 0.058 58.222 58.200 -0.060 0.000 0.911 266 S CB -0.702 62.446 63.200 -0.087 0.000 0.780 266 S HN 0.676 nan 8.310 nan 0.000 0.514 267 N N 0.738 119.421 118.700 -0.028 0.000 2.735 267 N HA -0.231 4.507 4.740 -0.003 0.000 0.248 267 N C 0.829 176.329 175.510 -0.017 0.000 1.083 267 N CA 0.282 53.322 53.050 -0.018 0.000 0.703 267 N CB -1.495 36.983 38.487 -0.014 0.000 1.005 267 N HN 1.014 nan 8.380 nan 0.000 0.550 268 G N -1.474 107.313 108.800 -0.021 0.000 2.184 268 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.264 268 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.264 268 G C 0.346 175.236 174.900 -0.017 0.000 0.975 268 G CA 0.680 45.770 45.100 -0.018 0.000 0.642 268 G HN 1.356 nan 8.290 nan 0.000 0.536 269 A N 0.750 123.556 122.820 -0.022 0.000 2.598 269 A HA 0.466 4.784 4.320 -0.003 0.000 0.239 269 A C 1.252 178.831 177.584 -0.009 0.000 1.032 269 A CA 1.710 53.738 52.037 -0.016 0.000 0.760 269 A CB -0.105 18.878 19.000 -0.029 0.000 0.946 269 A HN 1.965 nan 8.150 nan 0.000 0.512 270 T N 0.172 114.734 114.554 0.013 0.000 2.824 270 T HA 0.345 4.693 4.350 -0.003 0.000 0.277 270 T C 0.573 175.312 174.700 0.066 0.000 0.975 270 T CA 0.091 62.206 62.100 0.025 0.000 0.966 270 T CB 0.611 69.492 68.868 0.021 0.000 1.054 270 T HN 0.501 nan 8.240 nan 0.000 0.533 271 D N 0.141 120.589 120.400 0.081 0.000 2.149 271 D HA -0.084 4.554 4.640 -0.003 0.000 0.198 271 D C 2.062 178.479 176.300 0.195 0.000 0.990 271 D CA 1.337 55.437 54.000 0.166 0.000 0.839 271 D CB -0.089 40.713 40.800 0.004 0.000 0.948 271 D HN 0.735 nan 8.370 nan 0.000 0.460 272 E N 0.473 120.732 120.200 0.099 0.000 2.106 272 E HA -0.144 4.204 4.350 -0.003 0.000 0.192 272 E C 1.948 178.623 176.600 0.125 0.000 0.984 272 E CA 0.684 57.144 56.400 0.100 0.000 0.806 272 E CB -0.088 29.642 29.700 0.049 0.000 0.750 272 E HN 0.457 nan 8.360 nan 0.000 0.458 273 E N 0.351 120.610 120.200 0.098 0.000 2.106 273 E HA -0.128 4.220 4.350 -0.003 0.000 0.192 273 E C 2.144 178.815 176.600 0.119 0.000 0.984 273 E CA 0.701 57.151 56.400 0.083 0.000 0.806 273 E CB 0.010 29.737 29.700 0.046 0.000 0.750 273 E HN 0.198 nan 8.360 nan 0.000 0.458 274 M N 1.164 120.855 119.600 0.151 0.000 2.080 274 M HA -0.166 4.312 4.480 -0.003 0.000 0.260 274 M C 1.558 178.086 176.300 0.380 0.000 1.068 274 M CA 1.384 56.785 55.300 0.169 0.000 1.109 274 M CB -0.775 31.853 32.600 0.047 0.000 1.342 274 M HN 0.030 nan 8.290 nan 0.000 0.405 275 D N 0.244 120.915 120.400 0.451 0.000 2.087 275 D HA -0.194 4.444 4.640 -0.003 0.000 0.192 275 D C 1.892 178.342 176.300 0.250 0.000 0.993 275 D CA 1.487 55.749 54.000 0.436 0.000 0.828 275 D CB -0.432 40.567 40.800 0.332 0.000 0.968 275 D HN 0.291 nan 8.370 nan 0.000 0.448 276 E N 1.132 121.433 120.200 0.167 0.000 2.070 276 E HA -0.188 4.160 4.350 -0.003 0.000 0.197 276 E C 2.060 178.708 176.600 0.080 0.000 1.004 276 E CA 1.335 57.794 56.400 0.098 0.000 0.805 276 E CB -0.101 29.641 29.700 0.069 0.000 0.744 276 E HN 0.186 nan 8.360 nan 0.000 0.451 277 R N -0.322 120.234 120.500 0.093 0.000 2.120 277 R HA -0.048 4.290 4.340 -0.003 0.000 0.234 277 R C 2.369 178.698 176.300 0.048 0.000 1.123 277 R CA 1.206 57.342 56.100 0.060 0.000 0.975 277 R CB -0.393 29.948 30.300 0.068 0.000 0.866 277 R HN 0.245 nan 8.270 nan 0.000 0.446 278 A N 1.182 124.055 122.820 0.088 0.000 1.898 278 A HA -0.122 4.196 4.320 -0.003 0.000 0.216 278 A C 2.037 179.647 177.584 0.044 0.000 1.181 278 A CA 0.953 53.010 52.037 0.032 0.000 0.620 278 A CB -0.262 18.729 19.000 -0.015 0.000 0.819 278 A HN 0.182 nan 8.150 nan 0.000 0.442 279 R N -0.831 119.692 120.500 0.038 0.000 2.080 279 R HA -0.140 4.198 4.340 -0.003 0.000 0.236 279 R C 2.538 178.802 176.300 -0.059 0.000 1.137 279 R CA 1.624 57.698 56.100 -0.043 0.000 0.943 279 R CB -0.392 29.903 30.300 -0.007 0.000 0.846 279 R HN 0.552 nan 8.270 nan 0.000 0.431 280 R N 0.380 120.867 120.500 -0.021 0.000 2.091 280 R HA -0.130 4.208 4.340 -0.003 0.000 0.238 280 R C 2.423 178.716 176.300 -0.012 0.000 1.136 280 R CA 1.835 57.924 56.100 -0.019 0.000 0.959 280 R CB -0.261 30.029 30.300 -0.017 0.000 0.856 280 R HN 0.095 nan 8.270 nan 0.000 0.437 281 S N 0.403 116.089 115.700 -0.025 0.000 2.368 281 S HA -0.133 4.334 4.470 -0.003 0.000 0.225 281 S C 1.878 176.488 174.600 0.017 0.000 1.030 281 S CA 1.195 59.386 58.200 -0.015 0.000 0.999 281 S CB -0.290 62.886 63.200 -0.040 0.000 0.844 281 S HN 0.358 nan 8.310 nan 0.000 0.459 282 L N 1.993 123.178 121.223 -0.064 0.000 2.012 282 L HA -0.068 4.270 4.340 -0.003 0.000 0.210 282 L C 2.433 179.206 176.870 -0.161 0.000 1.073 282 L CA 2.309 57.035 54.840 -0.190 0.000 0.748 282 L CB -1.126 40.585 42.059 -0.581 0.000 0.891 282 L HN 0.443 nan 8.230 nan 0.000 0.431 283 Q N -1.644 118.083 119.800 -0.123 0.000 2.119 283 Q HA -0.253 4.085 4.340 -0.003 0.000 0.201 283 Q C 2.251 178.195 176.000 -0.094 0.000 0.972 283 Q CA 1.791 57.528 55.803 -0.109 0.000 0.847 283 Q CB -0.348 28.345 28.738 -0.074 0.000 0.903 283 Q HN 0.574 nan 8.270 nan 0.000 0.433 284 F N 0.156 119.996 119.950 -0.183 0.000 2.161 284 F HA -0.210 4.315 4.527 -0.003 0.000 0.300 284 F C 1.727 177.348 175.800 -0.298 0.000 1.089 284 F CA 1.307 59.183 58.000 -0.208 0.000 1.282 284 F CB -0.247 38.630 39.000 -0.206 0.000 1.010 284 F HN -0.099 nan 8.300 nan 0.000 0.485 285 V N 1.014 120.730 119.914 -0.330 0.000 2.323 285 V HA -0.230 3.888 4.120 -0.003 0.000 0.244 285 V C 2.497 178.266 176.094 -0.542 0.000 1.041 285 V CA 2.088 64.071 62.300 -0.528 0.000 1.025 285 V CB -0.672 31.048 31.823 -0.171 0.000 0.656 285 V HN 0.249 nan 8.190 nan 0.000 0.451 286 R N 0.083 120.388 120.500 -0.325 0.000 2.127 286 R HA -0.176 4.162 4.340 -0.003 0.000 0.238 286 R C 1.945 178.065 176.300 -0.300 0.000 1.134 286 R CA 1.680 57.622 56.100 -0.263 0.000 0.975 286 R CB -0.407 29.782 30.300 -0.185 0.000 0.865 286 R HN 0.516 nan 8.270 nan 0.000 0.447 287 D N 0.213 120.408 120.400 -0.342 0.000 2.183 287 D HA -0.080 4.558 4.640 -0.003 0.000 0.203 287 D C 1.602 177.665 176.300 -0.395 0.000 0.969 287 D CA 0.959 54.772 54.000 -0.311 0.000 0.842 287 D CB 0.092 40.733 40.800 -0.266 0.000 0.957 287 D HN -0.012 nan 8.370 nan 0.000 0.484 288 K N 0.057 120.072 120.400 -0.641 0.000 2.305 288 K HA 0.038 4.356 4.320 -0.003 0.000 0.199 288 K C 1.620 177.879 176.600 -0.568 0.000 1.047 288 K CA 0.075 55.941 56.287 -0.702 0.000 0.976 288 K CB 0.144 31.901 32.500 -1.238 0.000 0.765 288 K HN 0.143 nan 8.250 nan 0.000 0.474 289 L N 0.574 121.483 121.223 -0.523 0.000 2.307 289 L HA 0.163 4.501 4.340 -0.003 0.000 0.211 289 L C 1.146 177.919 176.870 -0.160 0.000 1.099 289 L CA 0.435 55.107 54.840 -0.280 0.000 0.816 289 L CB -0.916 41.007 42.059 -0.227 0.000 0.952 289 L HN -0.071 nan 8.230 nan 0.000 0.455 290 A N 0.000 122.715 122.820 -0.176 0.000 2.254 290 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 290 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 290 A CB 0.000 18.928 19.000 -0.120 0.000 0.831 290 A HN 0.000 nan 8.150 nan 0.000 0.486