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 2wdv_1_J DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCHSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 R N 2.410 122.895 120.500 -0.026 0.000 2.404 2 R HA 0.870 5.210 4.340 -0.000 0.000 0.291 2 R C -1.529 174.722 176.300 -0.082 0.000 1.025 2 R CA -0.479 55.598 56.100 -0.038 0.000 0.991 2 R CB 1.122 31.402 30.300 -0.035 0.000 1.053 2 R HN 0.842 nan 8.270 nan 0.000 0.479 3 L N 2.478 123.627 121.223 -0.122 0.000 2.362 3 L HA 0.482 4.821 4.340 -0.000 0.000 0.271 3 L C -0.526 176.082 176.870 -0.436 0.000 1.002 3 L CA -0.665 53.999 54.840 -0.293 0.000 0.818 3 L CB 2.250 44.115 42.059 -0.324 0.000 1.298 3 L HN 0.583 nan 8.230 nan 0.000 0.420 4 E N 1.889 121.762 120.200 -0.546 0.000 2.212 4 E HA 0.614 4.964 4.350 -0.000 0.000 0.268 4 E C -1.656 174.581 176.600 -0.605 0.000 0.902 4 E CA -0.561 55.573 56.400 -0.443 0.000 0.779 4 E CB 2.381 31.973 29.700 -0.179 0.000 1.172 4 E HN 0.208 nan 8.360 nan 0.000 0.409 5 F N 0.552 120.553 119.950 0.085 0.000 2.551 5 F HA 0.365 4.892 4.527 -0.000 0.000 0.316 5 F C 0.221 176.099 175.800 0.131 0.000 1.089 5 F CA -0.896 57.158 58.000 0.091 0.000 0.915 5 F CB 2.209 41.255 39.000 0.077 0.000 1.186 5 F HN 0.197 nan 8.300 nan 0.000 0.456 6 S N 3.914 119.786 115.700 0.287 0.000 2.498 6 S HA 0.761 5.231 4.470 -0.000 0.000 0.324 6 S C -0.903 173.833 174.600 0.226 0.000 1.071 6 S CA -0.364 57.969 58.200 0.221 0.000 1.113 6 S CB -0.158 63.121 63.200 0.132 0.000 0.976 6 S HN 0.502 nan 8.310 nan 0.000 0.462 7 I N 4.646 125.376 120.570 0.266 0.000 2.465 7 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 7 I C -0.615 175.641 176.117 0.231 0.000 1.014 7 I CA -1.099 60.327 61.300 0.211 0.000 1.093 7 I CB 1.541 39.605 38.000 0.107 0.000 1.267 7 I HN 0.617 nan 8.210 nan 0.000 0.431 8 Y N 6.639 126.987 120.300 0.080 0.000 2.721 8 Y HA 0.085 4.635 4.550 -0.000 0.000 0.329 8 Y C 0.007 175.973 175.900 0.110 0.000 1.211 8 Y CA 0.379 58.528 58.100 0.081 0.000 1.512 8 Y CB 0.225 38.716 38.460 0.051 0.000 1.249 8 Y HN 0.418 nan 8.280 nan 0.000 0.549 9 R N 5.906 126.413 120.500 0.012 0.000 2.621 9 R HA 0.389 4.729 4.340 -0.000 0.000 0.292 9 R C -2.027 174.327 176.300 0.090 0.000 0.969 9 R CA -1.173 54.991 56.100 0.108 0.000 0.887 9 R CB 1.793 32.146 30.300 0.090 0.000 1.180 9 R HN 0.786 nan 8.270 nan 0.000 0.450 10 Y N 1.483 121.816 120.300 0.054 0.000 2.436 10 Y HA 0.357 4.907 4.550 -0.000 0.000 0.327 10 Y C -1.704 174.232 175.900 0.061 0.000 1.138 10 Y CA -0.885 57.237 58.100 0.037 0.000 1.042 10 Y CB 1.928 40.439 38.460 0.085 0.000 1.302 10 Y HN 0.646 nan 8.280 nan 0.000 0.439 11 N N 7.820 126.074 118.700 -0.743 0.000 2.533 11 N HA 0.423 5.163 4.740 -0.000 0.000 0.289 11 N C -2.597 172.447 175.510 -0.777 0.000 1.103 11 N CA -2.448 50.248 53.050 -0.589 0.000 0.877 11 N CB 2.629 40.972 38.487 -0.239 0.000 1.419 11 N HN 0.363 nan 8.380 nan 0.000 0.517 12 P HA -0.051 nan 4.420 nan 0.000 0.222 12 P C -0.060 177.143 177.300 -0.162 0.000 1.147 12 P CA 1.065 63.952 63.100 -0.354 0.000 0.790 12 P CB 0.494 32.172 31.700 -0.037 0.000 0.780 13 D N -1.028 119.283 120.400 -0.148 0.000 2.355 13 D HA 0.027 4.667 4.640 -0.000 0.000 0.218 13 D C 1.571 177.823 176.300 -0.081 0.000 1.004 13 D CA 0.498 54.449 54.000 -0.081 0.000 0.880 13 D CB 0.660 41.424 40.800 -0.059 0.000 0.911 13 D HN 0.132 nan 8.370 nan 0.000 0.528 14 V N -0.118 119.723 119.914 -0.122 0.000 3.305 14 V HA 0.048 4.168 4.120 -0.000 0.000 0.247 14 V C -0.019 176.024 176.094 -0.086 0.000 1.426 14 V CA 0.183 62.429 62.300 -0.090 0.000 1.162 14 V CB 1.477 33.252 31.823 -0.081 0.000 0.961 14 V HN -0.070 nan 8.190 nan 0.000 0.449 15 D N 0.410 120.727 120.400 -0.139 0.000 2.185 15 D HA 0.229 4.869 4.640 -0.000 0.000 0.247 15 D C 0.208 176.522 176.300 0.023 0.000 1.027 15 D CA -0.251 53.708 54.000 -0.068 0.000 0.861 15 D CB 2.366 43.118 40.800 -0.079 0.000 1.202 15 D HN -0.025 nan 8.370 nan 0.000 0.453 16 D N 1.023 121.455 120.400 0.052 0.000 2.085 16 D HA -0.007 4.633 4.640 -0.000 0.000 0.199 16 D C 0.233 176.612 176.300 0.131 0.000 0.981 16 D CA 0.899 54.943 54.000 0.073 0.000 0.834 16 D CB 0.536 41.360 40.800 0.039 0.000 0.992 16 D HN 0.481 nan 8.370 nan 0.000 0.457 17 A N -0.691 122.203 122.820 0.124 0.000 2.504 17 A HA 0.676 4.996 4.320 -0.000 0.000 0.285 17 A C -2.623 175.052 177.584 0.151 0.000 1.261 17 A CA -1.019 51.092 52.037 0.123 0.000 0.741 17 A CB 0.873 19.891 19.000 0.030 0.000 1.327 17 A HN -0.077 nan 8.150 nan 0.000 0.441 18 P HA 0.541 nan 4.420 nan 0.000 0.274 18 P C -1.075 176.107 177.300 -0.197 0.000 1.237 18 P CA -0.180 62.857 63.100 -0.104 0.000 0.793 18 P CB 0.534 32.007 31.700 -0.379 0.000 0.977 19 R N 0.753 121.095 120.500 -0.263 0.000 2.668 19 R HA 0.670 5.010 4.340 -0.000 0.000 0.272 19 R C -0.714 175.477 176.300 -0.181 0.000 1.019 19 R CA -1.014 54.983 56.100 -0.171 0.000 0.894 19 R CB 0.803 31.058 30.300 -0.075 0.000 1.228 19 R HN 0.150 nan 8.270 nan 0.000 0.460 20 M N 1.585 121.129 119.600 -0.095 0.000 2.247 20 M HA 0.283 4.763 4.480 -0.000 0.000 0.326 20 M C -0.227 176.079 176.300 0.011 0.000 1.134 20 M CA 0.097 55.388 55.300 -0.014 0.000 1.136 20 M CB 0.953 33.566 32.600 0.021 0.000 1.454 20 M HN 0.773 nan 8.290 nan 0.000 0.467 21 Q N 0.741 120.581 119.800 0.067 0.000 2.309 21 Q HA 0.305 4.645 4.340 -0.000 0.000 0.273 21 Q C -1.780 174.239 176.000 0.032 0.000 1.040 21 Q CA -0.679 55.131 55.803 0.011 0.000 0.834 21 Q CB 2.094 30.828 28.738 -0.007 0.000 1.345 21 Q HN 0.555 nan 8.270 nan 0.000 0.414 22 D N 2.447 122.804 120.400 -0.072 0.000 2.304 22 D HA 0.270 4.910 4.640 -0.000 0.000 0.250 22 D C -1.181 175.023 176.300 -0.161 0.000 1.107 22 D CA 0.645 54.630 54.000 -0.025 0.000 0.885 22 D CB 0.554 41.334 40.800 -0.032 0.000 1.192 22 D HN 0.358 nan 8.370 nan 0.000 0.436 23 Y N 0.012 120.386 120.300 0.123 0.000 2.457 23 Y HA 0.285 4.835 4.550 -0.000 0.000 0.343 23 Y C 0.332 176.332 175.900 0.167 0.000 0.994 23 Y CA -0.637 57.562 58.100 0.166 0.000 1.031 23 Y CB 2.338 40.940 38.460 0.238 0.000 1.246 23 Y HN 0.065 nan 8.280 nan 0.000 0.449 24 T N 4.360 119.075 114.554 0.269 0.000 2.829 24 T HA 0.603 4.953 4.350 -0.000 0.000 0.280 24 T C -1.723 173.098 174.700 0.202 0.000 0.999 24 T CA -0.518 61.672 62.100 0.150 0.000 0.983 24 T CB 1.030 69.937 68.868 0.065 0.000 0.968 24 T HN 0.374 nan 8.240 nan 0.000 0.446 25 L N 3.191 124.506 121.223 0.152 0.000 2.404 25 L HA 0.469 4.809 4.340 -0.000 0.000 0.272 25 L C -0.537 176.381 176.870 0.081 0.000 0.980 25 L CA -0.519 54.421 54.840 0.167 0.000 0.836 25 L CB 1.711 43.955 42.059 0.308 0.000 1.238 25 L HN 0.423 nan 8.230 nan 0.000 0.408 26 E N 4.281 124.520 120.200 0.064 0.000 2.081 26 E HA 0.364 4.714 4.350 -0.000 0.000 0.270 26 E C -0.387 176.238 176.600 0.041 0.000 1.180 26 E CA 0.087 56.510 56.400 0.039 0.000 0.926 26 E CB 0.811 30.531 29.700 0.033 0.000 1.035 26 E HN 0.628 nan 8.360 nan 0.000 0.418 27 A N 3.350 126.189 122.820 0.033 0.000 2.312 27 A HA 0.214 4.534 4.320 -0.000 0.000 0.326 27 A C -0.062 177.535 177.584 0.021 0.000 1.172 27 A CA -0.823 51.236 52.037 0.035 0.000 0.821 27 A CB 0.833 19.858 19.000 0.041 0.000 1.166 27 A HN 0.393 nan 8.150 nan 0.000 0.493 28 D N 1.451 121.864 120.400 0.022 0.000 2.389 28 D HA 0.004 4.643 4.640 -0.000 0.000 0.263 28 D C 1.043 177.350 176.300 0.011 0.000 1.255 28 D CA 0.514 54.523 54.000 0.015 0.000 0.914 28 D CB 0.564 41.373 40.800 0.016 0.000 1.116 28 D HN 0.648 nan 8.370 nan 0.000 0.502 29 E N 2.424 122.628 120.200 0.007 0.000 2.058 29 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 29 E C 1.852 178.454 176.600 0.004 0.000 0.997 29 E CA 1.466 57.868 56.400 0.004 0.000 0.801 29 E CB -0.078 29.622 29.700 0.001 0.000 0.746 29 E HN 0.708 nan 8.360 nan 0.000 0.450 30 G N 0.882 109.685 108.800 0.005 0.000 2.404 30 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 30 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 30 G C 0.945 175.848 174.900 0.006 0.000 1.174 30 G CA 0.162 45.265 45.100 0.005 0.000 0.780 30 G HN 0.145 nan 8.290 nan 0.000 0.537 31 R N 0.704 121.208 120.500 0.008 0.000 2.531 31 R HA 0.282 4.622 4.340 -0.000 0.000 0.273 31 R C -1.419 174.887 176.300 0.010 0.000 1.070 31 R CA -0.508 55.597 56.100 0.008 0.000 1.112 31 R CB 0.701 31.007 30.300 0.010 0.000 1.049 31 R HN 0.076 nan 8.270 nan 0.000 0.508 32 D N 3.629 124.035 120.400 0.010 0.000 2.256 32 D HA 0.230 4.869 4.640 -0.000 0.000 0.240 32 D C -0.056 176.252 176.300 0.013 0.000 1.062 32 D CA -0.477 53.531 54.000 0.012 0.000 0.832 32 D CB 1.118 41.923 40.800 0.009 0.000 1.135 32 D HN 0.508 nan 8.370 nan 0.000 0.484 33 M N 0.784 120.395 119.600 0.019 0.000 2.823 33 M HA 0.576 5.056 4.480 -0.000 0.000 0.282 33 M C -0.485 175.824 176.300 0.014 0.000 1.177 33 M CA -0.947 54.363 55.300 0.016 0.000 0.871 33 M CB 1.371 33.983 32.600 0.020 0.000 1.595 33 M HN 0.012 nan 8.290 nan 0.000 0.524 34 M N 1.415 121.018 119.600 0.004 0.000 2.478 34 M HA 0.272 4.752 4.480 -0.000 0.000 0.327 34 M C 0.601 176.887 176.300 -0.022 0.000 1.187 34 M CA -0.709 54.587 55.300 -0.006 0.000 1.022 34 M CB 1.326 33.919 32.600 -0.012 0.000 1.629 34 M HN 0.952 nan 8.290 nan 0.000 0.461 35 L N 2.542 123.744 121.223 -0.035 0.000 2.079 35 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 35 L C 1.789 178.563 176.870 -0.160 0.000 1.081 35 L CA 1.825 56.614 54.840 -0.086 0.000 0.752 35 L CB -0.778 41.230 42.059 -0.083 0.000 0.896 35 L HN 0.734 nan 8.230 nan 0.000 0.433 36 L N -0.345 120.810 121.223 -0.113 0.000 2.042 36 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 36 L C 2.166 178.976 176.870 -0.100 0.000 1.076 36 L CA 1.946 56.720 54.840 -0.111 0.000 0.749 36 L CB -1.065 40.977 42.059 -0.029 0.000 0.893 36 L HN 0.378 nan 8.230 nan 0.000 0.432 37 D N -0.057 120.307 120.400 -0.060 0.000 2.106 37 D HA -0.256 4.384 4.640 -0.000 0.000 0.191 37 D C 2.116 178.371 176.300 -0.076 0.000 0.997 37 D CA 1.762 55.737 54.000 -0.040 0.000 0.834 37 D CB -0.222 40.569 40.800 -0.015 0.000 0.956 37 D HN 0.517 nan 8.370 nan 0.000 0.448 38 A N 1.304 124.057 122.820 -0.112 0.000 1.865 38 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 38 A C 2.509 179.903 177.584 -0.318 0.000 1.191 38 A CA 1.148 53.084 52.037 -0.168 0.000 0.623 38 A CB -0.992 17.883 19.000 -0.210 0.000 0.826 38 A HN 0.195 nan 8.150 nan 0.000 0.444 39 L N -0.653 120.298 121.223 -0.454 0.000 2.013 39 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 39 L C 2.578 179.198 176.870 -0.416 0.000 1.073 39 L CA 1.597 56.030 54.840 -0.679 0.000 0.753 39 L CB -0.538 40.906 42.059 -1.025 0.000 0.890 39 L HN 0.421 nan 8.230 nan 0.000 0.432 40 I N -0.774 119.712 120.570 -0.140 0.000 2.286 40 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 40 I C 2.620 178.760 176.117 0.037 0.000 1.115 40 I CA 1.328 62.688 61.300 0.099 0.000 1.392 40 I CB -0.199 37.860 38.000 0.099 0.000 1.065 40 I HN 0.393 nan 8.210 nan 0.000 0.418 41 Q N 0.437 120.221 119.800 -0.026 0.000 2.016 41 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 41 Q C 2.397 178.392 176.000 -0.008 0.000 0.978 41 Q CA 1.282 57.082 55.803 -0.005 0.000 0.833 41 Q CB -0.134 28.605 28.738 0.001 0.000 0.895 41 Q HN 0.477 nan 8.270 nan 0.000 0.427 42 L N 0.876 122.051 121.223 -0.079 0.000 2.137 42 L HA -0.273 4.067 4.340 -0.000 0.000 0.213 42 L C 2.451 179.313 176.870 -0.013 0.000 1.085 42 L CA 1.303 56.091 54.840 -0.087 0.000 0.760 42 L CB -0.404 41.446 42.059 -0.348 0.000 0.893 42 L HN 0.180 nan 8.230 nan 0.000 0.434 43 K N 0.222 120.634 120.400 0.021 0.000 2.217 43 K HA -0.159 4.161 4.320 -0.000 0.000 0.202 43 K C 1.869 178.515 176.600 0.077 0.000 1.051 43 K CA 1.037 57.384 56.287 0.100 0.000 0.952 43 K CB 0.143 32.769 32.500 0.210 0.000 0.736 43 K HN 0.385 nan 8.250 nan 0.000 0.453 44 E N 0.244 120.480 120.200 0.061 0.000 2.106 44 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 44 E C 1.835 178.469 176.600 0.058 0.000 0.984 44 E CA 1.126 57.557 56.400 0.051 0.000 0.806 44 E CB 0.060 29.786 29.700 0.042 0.000 0.750 44 E HN 0.099 nan 8.360 nan 0.000 0.458 45 K N 1.233 121.676 120.400 0.072 0.000 2.076 45 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 45 K C 0.026 176.692 176.600 0.110 0.000 1.051 45 K CA 1.214 57.554 56.287 0.089 0.000 0.949 45 K CB 0.341 32.908 32.500 0.111 0.000 0.726 45 K HN -0.067 nan 8.250 nan 0.000 0.443 46 D N -0.276 120.206 120.400 0.137 0.000 2.446 46 D HA 0.262 4.902 4.640 -0.000 0.000 0.251 46 D C -2.234 174.134 176.300 0.114 0.000 1.137 46 D CA -2.583 51.508 54.000 0.151 0.000 0.890 46 D CB 1.598 42.564 40.800 0.277 0.000 1.071 46 D HN -0.080 nan 8.370 nan 0.000 0.528 47 P HA -0.104 nan 4.420 nan 0.000 0.222 47 P C 1.037 178.372 177.300 0.059 0.000 1.147 47 P CA 0.763 63.899 63.100 0.060 0.000 0.790 47 P CB 0.134 31.858 31.700 0.040 0.000 0.780 48 S N -1.653 114.090 115.700 0.072 0.000 2.607 48 S HA 0.028 4.498 4.470 -0.000 0.000 0.224 48 S C 0.655 175.309 174.600 0.091 0.000 0.969 48 S CA -0.234 58.005 58.200 0.065 0.000 0.927 48 S CB -1.011 62.223 63.200 0.057 0.000 0.772 48 S HN -0.033 nan 8.310 nan 0.000 0.533 49 L N 2.955 124.252 121.223 0.123 0.000 2.325 49 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 49 L C -0.534 176.467 176.870 0.219 0.000 1.089 49 L CA 0.100 55.040 54.840 0.167 0.000 0.836 49 L CB 0.641 42.776 42.059 0.127 0.000 1.184 49 L HN 0.089 nan 8.230 nan 0.000 0.444 50 S N 6.111 121.921 115.700 0.183 0.000 2.451 50 S HA 0.828 5.298 4.470 -0.000 0.000 0.301 50 S C -0.863 173.866 174.600 0.216 0.000 1.116 50 S CA -0.316 57.933 58.200 0.082 0.000 1.093 50 S CB 0.638 63.854 63.200 0.026 0.000 1.017 50 S HN 0.487 nan 8.310 nan 0.000 0.482 51 F N -0.276 119.660 119.950 -0.023 0.000 2.703 51 F HA 0.600 5.126 4.527 -0.000 0.000 0.308 51 F C -0.825 174.956 175.800 -0.031 0.000 1.126 51 F CA -1.426 56.553 58.000 -0.034 0.000 0.959 51 F CB 1.018 39.982 39.000 -0.061 0.000 1.297 51 F HN 0.248 nan 8.300 nan 0.000 0.441 52 R N 2.316 122.848 120.500 0.053 0.000 2.459 52 R HA 0.756 5.096 4.340 -0.000 0.000 0.281 52 R C -0.524 175.811 176.300 0.058 0.000 1.050 52 R CA -0.974 55.114 56.100 -0.019 0.000 1.055 52 R CB 1.325 31.628 30.300 0.004 0.000 1.045 52 R HN 0.861 nan 8.270 nan 0.000 0.495 53 R N 0.088 120.588 120.500 0.001 0.000 2.709 53 R HA 0.303 4.643 4.340 -0.000 0.000 0.270 53 R C -1.272 175.031 176.300 0.004 0.000 1.038 53 R CA -0.616 55.509 56.100 0.040 0.000 0.872 53 R CB 1.281 31.651 30.300 0.116 0.000 1.259 53 R HN 0.664 nan 8.270 nan 0.000 0.473 54 S N -0.177 115.529 115.700 0.010 0.000 5.084 54 S HA -0.002 4.468 4.470 -0.000 0.000 0.156 54 S C 1.418 176.020 174.600 0.005 0.000 1.073 54 S CA 0.581 58.781 58.200 0.001 0.000 1.336 54 S CB -0.781 62.417 63.200 -0.003 0.000 1.919 54 S HN 0.859 nan 8.310 nan 0.000 0.624 55 C N 4.418 123.720 119.300 0.004 0.000 2.456 55 C HA 0.346 4.806 4.460 -0.000 0.000 0.279 55 C C 1.628 176.621 174.990 0.005 0.000 1.427 55 C CA 1.183 60.202 59.018 0.003 0.000 1.778 55 C CB -1.589 26.151 27.740 0.001 0.000 1.842 55 C HN 0.930 nan 8.230 nan 0.000 0.531 56 R N 2.115 122.620 120.500 0.008 0.000 3.804 56 R HA -0.279 4.061 4.340 -0.000 0.000 0.286 56 R C 0.218 176.520 176.300 0.002 0.000 1.192 56 R CA 2.186 58.291 56.100 0.008 0.000 0.801 56 R CB -3.350 26.957 30.300 0.013 0.000 1.180 56 R HN 0.896 nan 8.270 nan 0.000 0.509 57 E N -1.768 118.432 120.200 -0.001 0.000 2.810 57 E HA 0.285 4.635 4.350 -0.000 0.000 0.214 57 E C 0.823 177.418 176.600 -0.008 0.000 0.980 57 E CA -0.333 56.065 56.400 -0.004 0.000 1.159 57 E CB 0.262 29.961 29.700 -0.002 0.000 1.047 57 E HN 0.654 nan 8.360 nan 0.000 0.484 58 G N 0.857 109.651 108.800 -0.010 0.000 2.198 58 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 58 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 58 G C 0.623 175.511 174.900 -0.020 0.000 1.042 58 G CA 0.465 45.555 45.100 -0.017 0.000 0.791 58 G HN 0.280 nan 8.290 nan 0.000 0.502 59 V N -0.685 119.220 119.914 -0.015 0.000 3.455 59 V HA -0.020 4.100 4.120 -0.000 0.000 0.250 59 V C 2.729 178.815 176.094 -0.014 0.000 1.230 59 V CA 1.688 63.979 62.300 -0.016 0.000 1.105 59 V CB 0.280 32.097 31.823 -0.010 0.000 0.850 59 V HN 1.077 nan 8.190 nan 0.000 0.461 60 C N -0.085 119.210 119.300 -0.009 0.000 2.551 60 C HA 0.536 4.996 4.460 -0.000 0.000 0.277 60 C C 2.111 177.098 174.990 -0.005 0.000 1.349 60 C CA 0.318 59.333 59.018 -0.004 0.000 1.750 60 C CB -0.229 27.511 27.740 -0.000 0.000 2.058 60 C HN 0.870 nan 8.230 nan 0.000 0.518 61 G N 0.809 109.600 108.800 -0.014 0.000 2.179 61 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 61 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 61 G C 1.004 175.891 174.900 -0.022 0.000 0.977 61 G CA 0.763 45.848 45.100 -0.024 0.000 0.641 61 G HN 0.549 nan 8.290 nan 0.000 0.533 62 S N 0.880 116.576 115.700 -0.007 0.000 2.370 62 S HA -0.044 4.426 4.470 -0.000 0.000 0.226 62 S C 1.320 175.919 174.600 -0.002 0.000 1.033 62 S CA 1.763 59.964 58.200 0.002 0.000 1.011 62 S CB -0.127 63.079 63.200 0.009 0.000 0.852 62 S HN 0.910 nan 8.310 nan 0.000 0.457 63 D N 0.450 120.848 120.400 -0.003 0.000 2.863 63 D HA 0.315 4.955 4.640 -0.000 0.000 0.323 63 D C 0.004 176.288 176.300 -0.028 0.000 1.286 63 D CA -0.411 53.594 54.000 0.007 0.000 0.921 63 D CB -0.217 40.609 40.800 0.043 0.000 1.024 63 D HN 0.142 nan 8.370 nan 0.000 0.505 64 G N 0.787 109.554 108.800 -0.055 0.000 2.349 64 G HA2 0.521 4.481 3.960 -0.000 0.000 0.281 64 G HA3 0.521 4.481 3.960 -0.000 0.000 0.281 64 G C -0.379 174.476 174.900 -0.075 0.000 1.182 64 G CA -0.396 44.656 45.100 -0.080 0.000 0.899 64 G HN 0.394 nan 8.290 nan 0.000 0.455 65 L N 1.771 122.953 121.223 -0.068 0.000 2.393 65 L HA 0.405 4.745 4.340 -0.000 0.000 0.260 65 L C -0.267 176.569 176.870 -0.056 0.000 1.002 65 L CA -1.215 53.584 54.840 -0.068 0.000 0.818 65 L CB 2.518 44.536 42.059 -0.068 0.000 1.369 65 L HN 0.456 nan 8.230 nan 0.000 0.412 66 N N 2.927 121.593 118.700 -0.056 0.000 2.437 66 N HA 0.383 5.123 4.740 -0.000 0.000 0.243 66 N C -1.433 174.066 175.510 -0.019 0.000 1.041 66 N CA -0.243 52.788 53.050 -0.032 0.000 0.940 66 N CB 0.710 39.177 38.487 -0.033 0.000 1.133 66 N HN 0.549 nan 8.380 nan 0.000 0.506 67 M N 2.750 122.345 119.600 -0.009 0.000 2.167 67 M HA 0.230 4.709 4.480 -0.000 0.000 0.333 67 M C 0.278 176.589 176.300 0.019 0.000 1.030 67 M CA -0.634 54.668 55.300 0.004 0.000 0.963 67 M CB 0.936 33.534 32.600 -0.003 0.000 1.589 67 M HN 0.348 nan 8.290 nan 0.000 0.431 68 N N 2.445 121.165 118.700 0.033 0.000 2.710 68 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 68 N C 0.736 176.263 175.510 0.029 0.000 1.059 68 N CA 1.623 54.693 53.050 0.034 0.000 0.720 68 N CB -1.098 37.407 38.487 0.031 0.000 0.983 68 N HN 1.222 nan 8.380 nan 0.000 0.544 69 G N -1.477 107.341 108.800 0.029 0.000 2.176 69 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.253 69 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.253 69 G C -0.031 174.889 174.900 0.034 0.000 0.979 69 G CA 0.761 45.881 45.100 0.033 0.000 0.641 69 G HN 0.672 nan 8.290 nan 0.000 0.530 70 K N 0.295 120.709 120.400 0.023 0.000 2.422 70 K HA 0.411 4.731 4.320 -0.000 0.000 0.251 70 K C -0.566 176.036 176.600 0.004 0.000 0.933 70 K CA -0.922 55.376 56.287 0.019 0.000 0.798 70 K CB 0.793 33.302 32.500 0.014 0.000 1.238 70 K HN 0.077 nan 8.250 nan 0.000 0.428 71 N N 0.997 119.697 118.700 -0.000 0.000 2.530 71 N HA 0.355 5.095 4.740 -0.000 0.000 0.273 71 N C -0.187 175.304 175.510 -0.031 0.000 1.173 71 N CA 0.293 53.330 53.050 -0.021 0.000 0.967 71 N CB 1.631 40.102 38.487 -0.026 0.000 1.109 71 N HN 0.833 nan 8.380 nan 0.000 0.453 72 G N 0.257 109.032 108.800 -0.041 0.000 2.489 72 G HA2 0.411 4.371 3.960 -0.000 0.000 0.305 72 G HA3 0.411 4.371 3.960 -0.000 0.000 0.305 72 G C -1.582 173.290 174.900 -0.047 0.000 1.311 72 G CA -0.691 44.385 45.100 -0.041 0.000 0.813 72 G HN 0.344 nan 8.290 nan 0.000 0.480 73 L N 0.821 122.019 121.223 -0.041 0.000 2.309 73 L HA 0.551 4.891 4.340 -0.000 0.000 0.282 73 L C 1.658 178.506 176.870 -0.036 0.000 1.036 73 L CA -0.581 54.236 54.840 -0.039 0.000 0.806 73 L CB 1.867 43.905 42.059 -0.034 0.000 1.220 73 L HN 0.779 nan 8.230 nan 0.000 0.429 74 A N 1.684 124.480 122.820 -0.040 0.000 1.969 74 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 74 A C 2.159 179.719 177.584 -0.040 0.000 1.169 74 A CA 1.639 53.643 52.037 -0.054 0.000 0.635 74 A CB -0.807 18.142 19.000 -0.086 0.000 0.810 74 A HN 1.008 nan 8.150 nan 0.000 0.445 75 C N -0.927 118.359 119.300 -0.023 0.000 2.432 75 C HA 0.225 4.685 4.460 -0.000 0.000 0.282 75 C C 1.792 176.774 174.990 -0.014 0.000 1.388 75 C CA 0.590 59.599 59.018 -0.014 0.000 1.777 75 C CB -1.592 26.146 27.740 -0.004 0.000 1.882 75 C HN 0.730 nan 8.230 nan 0.000 0.520 76 I N -2.020 118.540 120.570 -0.017 0.000 4.102 76 I HA 0.306 4.476 4.170 -0.000 0.000 0.325 76 I C -0.413 175.696 176.117 -0.014 0.000 1.471 76 I CA -0.054 61.238 61.300 -0.014 0.000 1.133 76 I CB -0.139 37.852 38.000 -0.015 0.000 1.184 76 I HN -0.052 nan 8.210 nan 0.000 0.451 77 T N 5.514 120.058 114.554 -0.016 0.000 2.738 77 T HA 0.409 4.759 4.350 -0.000 0.000 0.298 77 T C -2.558 172.140 174.700 -0.004 0.000 0.962 77 T CA -1.125 60.969 62.100 -0.011 0.000 0.972 77 T CB 0.926 69.786 68.868 -0.014 0.000 0.928 77 T HN 0.125 nan 8.240 nan 0.000 0.474 78 P HA 0.226 nan 4.420 nan 0.000 0.276 78 P C 1.032 178.343 177.300 0.019 0.000 1.230 78 P CA -0.607 62.498 63.100 0.008 0.000 0.776 78 P CB 0.676 32.380 31.700 0.006 0.000 0.888 79 I N 2.156 122.744 120.570 0.031 0.000 2.236 79 I HA -0.273 3.897 4.170 -0.000 0.000 0.249 79 I C 2.346 178.483 176.117 0.034 0.000 1.102 79 I CA 2.307 63.639 61.300 0.053 0.000 1.365 79 I CB -1.704 36.338 38.000 0.070 0.000 1.051 79 I HN 0.437 nan 8.210 nan 0.000 0.420 80 S N 1.379 117.091 115.700 0.020 0.000 2.383 80 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 80 S C 2.116 176.721 174.600 0.009 0.000 1.030 80 S CA 1.185 59.392 58.200 0.011 0.000 1.002 80 S CB -0.553 62.651 63.200 0.007 0.000 0.829 80 S HN 0.416 nan 8.310 nan 0.000 0.467 81 A N 0.543 123.369 122.820 0.011 0.000 2.206 81 A HA 0.421 4.741 4.320 -0.000 0.000 0.211 81 A C 2.047 179.638 177.584 0.013 0.000 1.158 81 A CA 0.698 52.740 52.037 0.009 0.000 0.761 81 A CB -0.448 18.556 19.000 0.007 0.000 0.801 81 A HN 0.593 nan 8.150 nan 0.000 0.473 82 L N -1.617 119.619 121.223 0.021 0.000 2.467 82 L HA 0.169 4.509 4.340 -0.000 0.000 0.213 82 L C 0.658 177.538 176.870 0.018 0.000 1.053 82 L CA -0.237 54.619 54.840 0.027 0.000 0.847 82 L CB -0.254 41.835 42.059 0.051 0.000 1.075 82 L HN 0.196 nan 8.230 nan 0.000 0.479 83 N N 1.725 120.430 118.700 0.009 0.000 2.468 83 N HA 0.087 4.826 4.740 -0.000 0.000 0.265 83 N C -0.883 174.617 175.510 -0.017 0.000 1.199 83 N CA 0.585 53.625 53.050 -0.017 0.000 0.928 83 N CB 0.415 38.886 38.487 -0.026 0.000 1.059 83 N HN 0.139 nan 8.380 nan 0.000 0.467 84 Q N 2.800 122.586 119.800 -0.024 0.000 2.372 84 Q HA 0.451 4.791 4.340 -0.000 0.000 0.273 84 Q C -2.320 173.665 176.000 -0.025 0.000 1.078 84 Q CA -1.890 53.902 55.803 -0.018 0.000 0.806 84 Q CB 1.968 30.700 28.738 -0.009 0.000 1.332 84 Q HN 0.512 nan 8.270 nan 0.000 0.435 85 P HA -0.126 nan 4.420 nan 0.000 0.257 85 P C 0.515 177.801 177.300 -0.022 0.000 1.153 85 P CA 1.353 64.440 63.100 -0.022 0.000 0.762 85 P CB 0.074 31.765 31.700 -0.015 0.000 0.743 86 G N 1.488 110.272 108.800 -0.028 0.000 2.258 86 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.274 86 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.274 86 G C 0.034 174.919 174.900 -0.024 0.000 1.021 86 G CA 0.533 45.617 45.100 -0.025 0.000 0.798 86 G HN 0.620 nan 8.290 nan 0.000 0.507 87 K N -0.304 120.078 120.400 -0.030 0.000 2.375 87 K HA 0.615 4.935 4.320 -0.000 0.000 0.249 87 K C 0.249 176.824 176.600 -0.042 0.000 0.942 87 K CA -0.771 55.501 56.287 -0.024 0.000 0.806 87 K CB 1.274 33.767 32.500 -0.012 0.000 1.227 87 K HN 0.224 nan 8.250 nan 0.000 0.430 88 K N 1.766 122.149 120.400 -0.027 0.000 2.154 88 K HA 0.351 4.671 4.320 -0.000 0.000 0.264 88 K C -0.161 176.435 176.600 -0.006 0.000 1.008 88 K CA -0.350 55.914 56.287 -0.037 0.000 0.937 88 K CB 0.657 33.162 32.500 0.008 0.000 1.002 88 K HN 0.392 nan 8.250 nan 0.000 0.469 89 I N 2.637 123.203 120.570 -0.008 0.000 2.379 89 I HA 0.011 4.181 4.170 -0.000 0.000 0.290 89 I C -0.460 175.771 176.117 0.191 0.000 1.063 89 I CA -0.561 60.806 61.300 0.112 0.000 1.351 89 I CB 0.735 38.860 38.000 0.209 0.000 1.410 89 I HN 0.212 nan 8.210 nan 0.000 0.505 90 V N 8.315 128.303 119.914 0.123 0.000 2.383 90 V HA 0.380 4.500 4.120 -0.000 0.000 0.275 90 V C 0.094 176.243 176.094 0.092 0.000 1.036 90 V CA -0.339 62.029 62.300 0.113 0.000 0.889 90 V CB 0.860 32.732 31.823 0.082 0.000 0.985 90 V HN 0.453 nan 8.190 nan 0.000 0.459 91 I N 6.209 126.834 120.570 0.091 0.000 2.447 91 I HA 0.652 4.822 4.170 -0.000 0.000 0.287 91 I C -0.039 176.112 176.117 0.056 0.000 1.023 91 I CA -0.454 60.867 61.300 0.034 0.000 1.083 91 I CB 1.632 39.609 38.000 -0.039 0.000 1.245 91 I HN 0.603 nan 8.210 nan 0.000 0.434 92 R N 5.243 125.746 120.500 0.005 0.000 2.774 92 R HA 0.597 4.937 4.340 -0.000 0.000 0.272 92 R C -2.895 173.293 176.300 -0.187 0.000 1.000 92 R CA -2.014 54.049 56.100 -0.062 0.000 0.906 92 R CB 1.185 31.469 30.300 -0.026 0.000 1.227 92 R HN 0.194 nan 8.270 nan 0.000 0.468 93 P HA 0.023 nan 4.420 nan 0.000 0.270 93 P C -0.318 176.855 177.300 -0.212 0.000 1.223 93 P CA -0.281 62.644 63.100 -0.291 0.000 0.785 93 P CB 0.430 31.876 31.700 -0.424 0.000 0.923 94 L N 2.778 123.914 121.223 -0.144 0.000 2.593 94 L HA 0.018 4.358 4.340 -0.000 0.000 0.287 94 L C -1.830 174.983 176.870 -0.094 0.000 1.243 94 L CA -1.158 53.622 54.840 -0.101 0.000 0.890 94 L CB -0.723 41.273 42.059 -0.105 0.000 1.134 94 L HN 0.274 nan 8.230 nan 0.000 0.502 95 P HA 0.160 nan 4.420 nan 0.000 0.275 95 P C 0.727 178.009 177.300 -0.029 0.000 1.228 95 P CA 0.350 63.396 63.100 -0.089 0.000 0.786 95 P CB 1.197 32.866 31.700 -0.052 0.000 0.927 96 G N 1.097 109.775 108.800 -0.204 0.000 2.268 96 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.240 96 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.240 96 G C -0.184 174.724 174.900 0.014 0.000 1.010 96 G CA -0.275 44.757 45.100 -0.114 0.000 0.618 96 G HN 0.460 nan 8.290 nan 0.000 0.516 97 L N 1.894 123.125 121.223 0.013 0.000 2.325 97 L HA 0.470 4.810 4.340 -0.000 0.000 0.279 97 L C -1.806 175.050 176.870 -0.025 0.000 1.054 97 L CA -2.175 52.677 54.840 0.020 0.000 0.804 97 L CB 1.102 43.173 42.059 0.019 0.000 1.200 97 L HN -0.123 nan 8.230 nan 0.000 0.436 98 P HA -0.062 nan 4.420 nan 0.000 0.261 98 P C -0.686 176.602 177.300 -0.020 0.000 1.165 98 P CA 0.024 63.115 63.100 -0.014 0.000 0.759 98 P CB 0.292 31.999 31.700 0.011 0.000 0.772 99 V N 5.522 125.415 119.914 -0.034 0.000 2.406 99 V HA 0.114 4.234 4.120 -0.000 0.000 0.272 99 V C 1.753 177.901 176.094 0.090 0.000 1.043 99 V CA 0.068 62.369 62.300 0.002 0.000 0.915 99 V CB 0.776 32.595 31.823 -0.007 0.000 0.988 99 V HN 0.516 nan 8.190 nan 0.000 0.466 100 I N 3.117 123.756 120.570 0.115 0.000 2.339 100 I HA 0.133 4.303 4.170 -0.000 0.000 0.245 100 I C 1.054 177.308 176.117 0.228 0.000 1.096 100 I CA 0.699 62.088 61.300 0.148 0.000 1.408 100 I CB 0.148 38.204 38.000 0.094 0.000 1.092 100 I HN 0.657 nan 8.210 nan 0.000 0.423 101 R N 0.676 121.313 120.500 0.228 0.000 2.764 101 R HA 0.124 4.464 4.340 -0.000 0.000 0.250 101 R C -0.589 175.843 176.300 0.220 0.000 1.122 101 R CA -0.322 55.910 56.100 0.221 0.000 1.022 101 R CB 0.465 30.829 30.300 0.107 0.000 1.266 101 R HN 0.066 nan 8.270 nan 0.000 0.454 102 D N 2.308 122.874 120.400 0.277 0.000 4.078 102 D HA -0.331 4.309 4.640 -0.000 0.000 0.196 102 D C 0.789 177.241 176.300 0.253 0.000 0.717 102 D CA 2.431 56.605 54.000 0.290 0.000 0.950 102 D CB -0.492 40.431 40.800 0.205 0.000 0.423 102 D HN 0.562 nan 8.370 nan 0.000 0.373 103 L N 0.606 121.929 121.223 0.166 0.000 2.611 103 L HA 0.164 4.504 4.340 -0.000 0.000 0.229 103 L C 0.186 177.082 176.870 0.043 0.000 1.137 103 L CA -0.132 54.754 54.840 0.076 0.000 0.901 103 L CB 0.456 42.564 42.059 0.081 0.000 1.098 103 L HN -0.035 nan 8.230 nan 0.000 0.456 104 V N 1.506 121.459 119.914 0.065 0.000 2.364 104 V HA 0.214 4.334 4.120 -0.000 0.000 0.272 104 V C 0.286 176.393 176.094 0.022 0.000 1.036 104 V CA -0.684 61.640 62.300 0.041 0.000 0.880 104 V CB 1.482 33.336 31.823 0.050 0.000 0.991 104 V HN 0.038 nan 8.190 nan 0.000 0.460 105 V N 1.344 121.250 119.914 -0.012 0.000 2.713 105 V HA 0.578 4.698 4.120 -0.000 0.000 0.307 105 V C 0.027 176.115 176.094 -0.009 0.000 1.052 105 V CA -0.846 61.439 62.300 -0.025 0.000 0.967 105 V CB 1.904 33.688 31.823 -0.065 0.000 1.019 105 V HN 0.726 nan 8.190 nan 0.000 0.459 106 D N 3.918 124.321 120.400 0.004 0.000 2.344 106 D HA 0.182 4.822 4.640 -0.000 0.000 0.253 106 D C 0.806 177.097 176.300 -0.015 0.000 1.255 106 D CA -0.159 53.852 54.000 0.019 0.000 0.894 106 D CB 1.218 42.041 40.800 0.037 0.000 1.067 106 D HN 0.576 nan 8.370 nan 0.000 0.492 107 M N 2.770 122.333 119.600 -0.062 0.000 2.618 107 M HA 0.058 4.538 4.480 -0.000 0.000 0.240 107 M C 1.894 178.024 176.300 -0.283 0.000 1.123 107 M CA -0.007 55.141 55.300 -0.253 0.000 1.060 107 M CB -0.515 31.791 32.600 -0.491 0.000 1.535 107 M HN 0.468 nan 8.290 nan 0.000 0.507 108 G N 1.385 110.168 108.800 -0.029 0.000 2.802 108 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.222 108 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.222 108 G C 1.303 176.258 174.900 0.092 0.000 1.248 108 G CA 1.232 46.384 45.100 0.087 0.000 0.787 108 G HN 0.479 nan 8.290 nan 0.000 0.643 109 Q N -0.753 119.107 119.800 0.100 0.000 2.181 109 Q HA -0.063 4.277 4.340 -0.000 0.000 0.205 109 Q C 2.233 178.368 176.000 0.225 0.000 0.980 109 Q CA 1.227 57.113 55.803 0.139 0.000 0.862 109 Q CB -0.265 28.539 28.738 0.111 0.000 0.905 109 Q HN 0.550 nan 8.270 nan 0.000 0.429 110 F N -0.173 119.802 119.950 0.042 0.000 2.102 110 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 110 F C 1.461 177.277 175.800 0.027 0.000 1.105 110 F CA 1.415 59.404 58.000 -0.018 0.000 1.239 110 F CB -0.150 38.686 39.000 -0.275 0.000 0.991 110 F HN 0.046 nan 8.300 nan 0.000 0.474 111 Y N 0.197 120.576 120.300 0.132 0.000 2.263 111 Y HA 0.054 4.604 4.550 -0.000 0.000 0.292 111 Y C 2.621 178.574 175.900 0.087 0.000 1.130 111 Y CA 0.500 58.646 58.100 0.077 0.000 1.179 111 Y CB -1.717 36.836 38.460 0.154 0.000 0.998 111 Y HN 0.133 nan 8.280 nan 0.000 0.532 112 A N 0.023 122.975 122.820 0.220 0.000 1.978 112 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 112 A C 2.084 179.719 177.584 0.085 0.000 1.170 112 A CA 1.606 53.727 52.037 0.140 0.000 0.636 112 A CB -0.428 18.638 19.000 0.110 0.000 0.810 112 A HN 0.361 nan 8.150 nan 0.000 0.448 113 Q N -2.136 117.704 119.800 0.067 0.000 2.331 113 Q HA -0.069 4.271 4.340 -0.000 0.000 0.203 113 Q C 1.789 177.788 176.000 -0.002 0.000 0.944 113 Q CA 1.107 56.925 55.803 0.024 0.000 0.892 113 Q CB -0.438 28.330 28.738 0.050 0.000 0.983 113 Q HN 0.861 nan 8.270 nan 0.000 0.482 114 Y N 2.311 122.520 120.300 -0.151 0.000 2.200 114 Y HA -0.119 4.431 4.550 -0.000 0.000 0.290 114 Y C 1.826 177.684 175.900 -0.070 0.000 1.137 114 Y CA 1.524 59.536 58.100 -0.146 0.000 1.163 114 Y CB 0.104 38.471 38.460 -0.154 0.000 0.988 114 Y HN 0.108 nan 8.280 nan 0.000 0.518 115 E N 0.019 120.185 120.200 -0.056 0.000 2.153 115 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 115 E C 2.091 178.610 176.600 -0.134 0.000 0.988 115 E CA 1.119 57.446 56.400 -0.122 0.000 0.811 115 E CB -0.147 29.566 29.700 0.022 0.000 0.746 115 E HN 0.424 nan 8.360 nan 0.000 0.466 116 K N 0.759 121.111 120.400 -0.081 0.000 2.152 116 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 116 K C 1.861 178.389 176.600 -0.121 0.000 1.048 116 K CA 1.189 57.433 56.287 -0.072 0.000 0.933 116 K CB -0.139 32.341 32.500 -0.033 0.000 0.721 116 K HN 0.180 nan 8.250 nan 0.000 0.447 117 I N -1.231 119.234 120.570 -0.175 0.000 3.749 117 I HA 0.079 4.249 4.170 -0.000 0.000 0.314 117 I C -0.800 175.115 176.117 -0.336 0.000 1.267 117 I CA -0.012 61.174 61.300 -0.191 0.000 1.169 117 I CB -0.395 37.527 38.000 -0.131 0.000 1.009 117 I HN -0.062 nan 8.210 nan 0.000 0.444 118 K N 1.130 121.254 120.400 -0.459 0.000 4.387 118 K HA -0.107 4.213 4.320 -0.000 0.000 0.290 118 K C -2.132 173.680 176.600 -1.313 0.000 0.936 118 K CA 0.524 56.289 56.287 -0.869 0.000 0.890 118 K CB -1.080 31.056 32.500 -0.606 0.000 1.617 118 K HN 0.379 nan 8.250 nan 0.000 0.437 119 P HA 0.030 nan 4.420 nan 0.000 0.220 119 P C -1.266 175.411 177.300 -1.038 0.000 1.806 119 P CA 0.168 62.724 63.100 -0.905 0.000 0.976 119 P CB -0.429 30.843 31.700 -0.713 0.000 1.952 120 Y N -1.824 117.724 120.300 -1.253 0.000 2.581 120 Y HA 0.485 5.035 4.550 -0.000 0.000 0.337 120 Y C -0.496 174.902 175.900 -0.837 0.000 1.108 120 Y CA -2.310 55.309 58.100 -0.802 0.000 1.033 120 Y CB 0.280 38.545 38.460 -0.324 0.000 1.318 120 Y HN -0.227 nan 8.280 nan 0.000 0.459 121 L N 2.788 123.969 121.223 -0.070 0.000 2.490 121 L HA 0.314 4.654 4.340 -0.000 0.000 0.274 121 L C -0.823 176.063 176.870 0.026 0.000 1.201 121 L CA 0.351 55.225 54.840 0.057 0.000 0.869 121 L CB 0.148 42.315 42.059 0.180 0.000 1.123 121 L HN 0.674 nan 8.230 nan 0.000 0.484 122 L N 6.182 127.403 121.223 -0.002 0.000 2.366 122 L HA 0.436 4.776 4.340 -0.000 0.000 0.266 122 L C -0.338 176.535 176.870 0.005 0.000 1.010 122 L CA -0.242 54.603 54.840 0.009 0.000 0.879 122 L CB 0.732 42.782 42.059 -0.015 0.000 1.228 122 L HN 0.618 nan 8.230 nan 0.000 0.439 123 N N 2.192 120.904 118.700 0.018 0.000 2.407 123 N HA 0.087 4.827 4.740 -0.000 0.000 0.277 123 N C 0.414 175.936 175.510 0.019 0.000 0.995 123 N CA -0.427 52.628 53.050 0.008 0.000 0.903 123 N CB 1.540 40.044 38.487 0.027 0.000 1.218 123 N HN 0.582 nan 8.380 nan 0.000 0.487 124 N N 3.146 121.850 118.700 0.007 0.000 2.609 124 N HA 0.021 4.761 4.740 -0.000 0.000 0.190 124 N C 1.170 176.692 175.510 0.019 0.000 1.157 124 N CA 0.884 53.940 53.050 0.009 0.000 0.918 124 N CB -0.142 38.346 38.487 0.002 0.000 0.978 124 N HN 0.779 nan 8.380 nan 0.000 0.448 125 G N -1.237 107.585 108.800 0.036 0.000 2.212 125 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.266 125 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.266 125 G C -0.197 174.725 174.900 0.038 0.000 0.978 125 G CA 0.376 45.503 45.100 0.044 0.000 0.632 125 G HN 0.548 nan 8.290 nan 0.000 0.537 126 Q N 0.092 119.908 119.800 0.028 0.000 2.352 126 Q HA 0.408 4.748 4.340 -0.000 0.000 0.260 126 Q C 0.654 176.672 176.000 0.031 0.000 0.976 126 Q CA -0.189 55.627 55.803 0.022 0.000 0.881 126 Q CB 0.326 29.071 28.738 0.012 0.000 1.235 126 Q HN 0.309 nan 8.270 nan 0.000 0.419 127 N N 1.284 120.000 118.700 0.026 0.000 2.714 127 N HA -0.112 4.628 4.740 -0.000 0.000 0.253 127 N C -2.474 173.068 175.510 0.052 0.000 1.024 127 N CA 0.265 53.333 53.050 0.030 0.000 0.726 127 N CB -1.020 37.481 38.487 0.024 0.000 0.908 127 N HN 0.480 nan 8.380 nan 0.000 0.542 128 P HA 0.138 nan 4.420 nan 0.000 0.267 128 P C -2.094 175.231 177.300 0.041 0.000 1.200 128 P CA -0.498 62.636 63.100 0.056 0.000 0.772 128 P CB 0.037 31.750 31.700 0.022 0.000 0.855 129 P HA 0.152 nan 4.420 nan 0.000 0.276 129 P C 0.477 177.760 177.300 -0.028 0.000 1.252 129 P CA -0.375 62.731 63.100 0.010 0.000 0.802 129 P CB 0.747 32.436 31.700 -0.019 0.000 1.035 130 A N 2.540 125.348 122.820 -0.020 0.000 1.877 130 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 130 A C 1.915 179.473 177.584 -0.042 0.000 1.186 130 A CA 1.391 53.413 52.037 -0.025 0.000 0.620 130 A CB -0.470 18.520 19.000 -0.015 0.000 0.822 130 A HN 0.594 nan 8.150 nan 0.000 0.443 131 R N -1.039 119.431 120.500 -0.050 0.000 2.151 131 R HA 0.219 4.559 4.340 -0.000 0.000 0.121 131 R C -0.120 176.119 176.300 -0.102 0.000 1.786 131 R CA -0.072 55.990 56.100 -0.063 0.000 1.534 131 R CB -0.206 30.069 30.300 -0.041 0.000 1.290 131 R HN 0.507 nan 8.270 nan 0.000 0.464 132 E N 2.742 122.894 120.200 -0.081 0.000 2.374 132 E HA 0.074 4.424 4.350 -0.000 0.000 0.260 132 E C -0.641 175.903 176.600 -0.092 0.000 1.101 132 E CA -0.231 56.107 56.400 -0.103 0.000 0.907 132 E CB 0.441 30.114 29.700 -0.044 0.000 1.014 132 E HN 0.282 nan 8.360 nan 0.000 0.427 133 H N 1.003 120.067 119.070 -0.011 0.000 2.972 133 H HA 0.065 4.621 4.556 -0.000 0.000 0.343 133 H C 0.062 175.380 175.328 -0.017 0.000 1.054 133 H CA 0.246 56.286 56.048 -0.012 0.000 1.412 133 H CB 0.291 30.047 29.762 -0.011 0.000 1.385 133 H HN 0.307 nan 8.280 nan 0.000 0.600 134 L N 3.103 124.395 121.223 0.116 0.000 2.281 134 L HA 0.219 4.559 4.340 -0.000 0.000 0.285 134 L C 0.632 177.522 176.870 0.034 0.000 1.074 134 L CA 0.089 54.959 54.840 0.051 0.000 0.817 134 L CB 0.531 42.608 42.059 0.030 0.000 1.168 134 L HN 0.430 nan 8.230 nan 0.000 0.434 135 Q N 4.081 123.889 119.800 0.014 0.000 2.303 135 Q HA 0.364 4.704 4.340 -0.000 0.000 0.267 135 Q C -0.825 175.164 176.000 -0.018 0.000 1.011 135 Q CA -0.891 54.907 55.803 -0.009 0.000 0.740 135 Q CB 1.550 30.277 28.738 -0.018 0.000 1.250 135 Q HN 0.491 nan 8.270 nan 0.000 0.458 136 M N 3.944 123.532 119.600 -0.019 0.000 2.252 136 M HA 0.105 4.585 4.480 -0.000 0.000 0.333 136 M C -1.726 174.560 176.300 -0.024 0.000 1.111 136 M CA -1.833 53.456 55.300 -0.019 0.000 1.140 136 M CB -0.340 32.249 32.600 -0.017 0.000 1.538 136 M HN 0.404 nan 8.290 nan 0.000 0.448 137 P HA -0.187 nan 4.420 nan 0.000 0.218 137 P C 1.220 178.507 177.300 -0.023 0.000 1.146 137 P CA 1.297 64.384 63.100 -0.022 0.000 0.813 137 P CB 0.037 31.729 31.700 -0.015 0.000 0.778 138 E N 0.199 120.387 120.200 -0.021 0.000 2.058 138 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 138 E C 1.909 178.490 176.600 -0.032 0.000 0.997 138 E CA 1.489 57.876 56.400 -0.022 0.000 0.801 138 E CB -0.403 29.285 29.700 -0.019 0.000 0.746 138 E HN 0.269 nan 8.360 nan 0.000 0.450 139 Q N -0.615 119.162 119.800 -0.039 0.000 2.163 139 Q HA -0.061 4.278 4.340 -0.000 0.000 0.198 139 Q C 2.208 178.169 176.000 -0.066 0.000 0.954 139 Q CA 1.030 56.800 55.803 -0.054 0.000 0.851 139 Q CB -0.026 28.679 28.738 -0.055 0.000 0.928 139 Q HN 0.047 nan 8.270 nan 0.000 0.459 140 R N 1.762 122.226 120.500 -0.061 0.000 2.096 140 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 140 R C 1.446 177.706 176.300 -0.067 0.000 1.127 140 R CA 1.650 57.703 56.100 -0.078 0.000 0.968 140 R CB -0.239 30.017 30.300 -0.074 0.000 0.861 140 R HN 0.232 nan 8.270 nan 0.000 0.440 141 E N 0.102 120.278 120.200 -0.040 0.000 2.273 141 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 141 E C 1.340 177.933 176.600 -0.012 0.000 1.002 141 E CA 1.313 57.704 56.400 -0.015 0.000 0.828 141 E CB 0.078 29.773 29.700 -0.007 0.000 0.747 141 E HN 0.377 nan 8.360 nan 0.000 0.491 142 K N -0.086 120.288 120.400 -0.043 0.000 2.432 142 K HA -0.026 4.294 4.320 -0.000 0.000 0.196 142 K C 1.693 178.257 176.600 -0.061 0.000 1.038 142 K CA 0.456 56.708 56.287 -0.057 0.000 0.986 142 K CB 0.196 32.633 32.500 -0.105 0.000 0.782 142 K HN 0.215 nan 8.250 nan 0.000 0.485 143 L N 0.809 122.000 121.223 -0.055 0.000 2.418 143 L HA 0.013 4.353 4.340 -0.000 0.000 0.218 143 L C 0.103 177.069 176.870 0.159 0.000 1.125 143 L CA 0.176 55.006 54.840 -0.017 0.000 0.835 143 L CB -0.213 41.783 42.059 -0.105 0.000 0.953 143 L HN 0.034 nan 8.230 nan 0.000 0.454 144 D N 1.141 121.625 120.400 0.139 0.000 2.417 144 D HA 0.273 4.913 4.640 -0.000 0.000 0.250 144 D C 1.168 177.533 176.300 0.108 0.000 1.166 144 D CA 1.311 55.425 54.000 0.190 0.000 0.881 144 D CB 1.293 42.165 40.800 0.121 0.000 1.164 144 D HN 0.287 nan 8.370 nan 0.000 0.467 145 G N 1.707 110.540 108.800 0.055 0.000 2.213 145 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 145 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 145 G C 0.872 175.779 174.900 0.012 0.000 0.992 145 G CA 0.190 45.300 45.100 0.016 0.000 0.632 145 G HN 0.486 nan 8.290 nan 0.000 0.511 146 L N -0.967 120.280 121.223 0.040 0.000 2.515 146 L HA 0.255 4.595 4.340 -0.000 0.000 0.202 146 L C 2.310 179.185 176.870 0.007 0.000 1.056 146 L CA 0.796 55.660 54.840 0.039 0.000 0.847 146 L CB -0.489 41.604 42.059 0.056 0.000 1.131 146 L HN 0.337 nan 8.230 nan 0.000 0.484 147 Y N 0.356 120.618 120.300 -0.063 0.000 2.583 147 Y HA 0.079 4.629 4.550 -0.000 0.000 0.293 147 Y C 1.649 177.532 175.900 -0.029 0.000 1.157 147 Y CA 0.394 58.453 58.100 -0.068 0.000 1.315 147 Y CB -0.536 37.872 38.460 -0.087 0.000 1.021 147 Y HN 0.089 nan 8.280 nan 0.000 0.536 148 E N 0.352 120.174 120.200 -0.630 0.000 2.481 148 E HA 0.028 4.378 4.350 -0.000 0.000 0.195 148 E C 0.623 177.084 176.600 -0.230 0.000 1.047 148 E CA 0.135 56.205 56.400 -0.550 0.000 0.867 148 E CB -0.167 29.230 29.700 -0.505 0.000 0.858 148 E HN 0.468 nan 8.360 nan 0.000 0.513 149 C N 1.292 120.507 119.300 -0.142 0.000 2.611 149 C HA 0.021 4.481 4.460 -0.000 0.000 0.416 149 C C 1.693 176.653 174.990 -0.050 0.000 1.366 149 C CA -0.268 58.708 59.018 -0.070 0.000 1.761 149 C CB -0.631 27.093 27.740 -0.028 0.000 2.619 149 C HN 0.613 nan 8.230 nan 0.000 0.606 150 I N 3.805 124.351 120.570 -0.040 0.000 3.928 150 I HA 0.298 4.468 4.170 -0.000 0.000 0.335 150 I C 0.555 176.670 176.117 -0.004 0.000 1.325 150 I CA -0.147 61.138 61.300 -0.026 0.000 1.107 150 I CB -0.409 37.572 38.000 -0.032 0.000 1.014 150 I HN 0.748 nan 8.210 nan 0.000 0.400 151 L N 1.613 122.848 121.223 0.020 0.000 3.713 151 L HA -0.259 4.081 4.340 -0.000 0.000 0.499 151 L C 1.389 178.286 176.870 0.045 0.000 1.281 151 L CA 0.248 55.166 54.840 0.129 0.000 0.796 151 L CB -1.926 40.197 42.059 0.107 0.000 1.535 151 L HN 0.811 nan 8.230 nan 0.000 0.851 152 C N -2.460 116.787 119.300 -0.088 0.000 2.735 152 C HA 0.700 5.160 4.460 -0.000 0.000 0.271 152 C C 2.012 176.768 174.990 -0.391 0.000 1.281 152 C CA 0.310 59.223 59.018 -0.175 0.000 1.719 152 C CB 0.416 28.084 27.740 -0.120 0.000 2.024 152 C HN 1.567 nan 8.230 nan 0.000 0.566 153 A N -0.820 121.633 122.820 -0.611 0.000 3.201 153 A HA -0.257 4.063 4.320 -0.000 0.000 0.260 153 A C 1.406 178.718 177.584 -0.454 0.000 1.222 153 A CA 1.015 52.456 52.037 -0.993 0.000 1.124 153 A CB -2.661 15.521 19.000 -1.363 0.000 1.155 153 A HN 0.772 nan 8.150 nan 0.000 0.924 154 C N -0.382 118.758 119.300 -0.267 0.000 2.413 154 C HA -0.237 4.223 4.460 -0.000 0.000 0.277 154 C C 2.990 177.895 174.990 -0.140 0.000 1.228 154 C CA 1.757 60.676 59.018 -0.164 0.000 1.731 154 C CB -1.833 25.840 27.740 -0.113 0.000 2.042 154 C HN 1.243 nan 8.230 nan 0.000 0.468 155 C N -0.060 119.160 119.300 -0.134 0.000 2.442 155 C HA -0.069 4.391 4.460 -0.000 0.000 0.279 155 C C 2.848 177.731 174.990 -0.178 0.000 1.237 155 C CA 1.353 60.298 59.018 -0.122 0.000 1.722 155 C CB -1.621 26.065 27.740 -0.090 0.000 2.056 155 C HN 0.547 nan 8.230 nan 0.000 0.469 156 S N 1.574 117.132 115.700 -0.238 0.000 2.374 156 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 156 S C 1.973 176.329 174.600 -0.405 0.000 1.037 156 S CA 2.309 60.217 58.200 -0.486 0.000 1.024 156 S CB -0.824 61.918 63.200 -0.763 0.000 0.861 156 S HN 0.930 nan 8.310 nan 0.000 0.456 157 T N -0.371 114.065 114.554 -0.198 0.000 3.148 157 T HA 0.100 4.450 4.350 -0.000 0.000 0.253 157 T C 1.222 176.073 174.700 0.252 0.000 1.134 157 T CA 0.799 62.975 62.100 0.126 0.000 1.051 157 T CB -0.153 68.753 68.868 0.064 0.000 0.959 157 T HN 0.370 nan 8.240 nan 0.000 0.525 158 S N -0.767 114.922 115.700 -0.019 0.000 2.593 158 S HA 0.292 4.762 4.470 -0.000 0.000 0.236 158 S C 0.433 174.770 174.600 -0.439 0.000 0.991 158 S CA -0.731 57.444 58.200 -0.041 0.000 0.963 158 S CB -0.644 62.545 63.200 -0.018 0.000 0.865 158 S HN 0.541 nan 8.310 nan 0.000 0.488 159 C N 3.132 122.049 119.300 -0.638 0.000 2.273 159 C HA 0.644 5.103 4.460 -0.000 0.000 0.328 159 C C -1.386 172.819 174.990 -1.309 0.000 1.275 159 C CA -1.923 56.680 59.018 -0.692 0.000 1.704 159 C CB 0.956 28.548 27.740 -0.247 0.000 2.326 159 C HN 0.281 nan 8.230 nan 0.000 0.517 160 P HA -0.128 nan 4.420 nan 0.000 0.214 160 P C 1.881 178.689 177.300 -0.821 0.000 1.163 160 P CA 1.706 64.130 63.100 -1.127 0.000 0.889 160 P CB 0.114 31.562 31.700 -0.420 0.000 0.790 161 S N -1.885 113.593 115.700 -0.371 0.000 2.387 161 S HA -0.189 4.281 4.470 -0.000 0.000 0.230 161 S C 1.642 176.258 174.600 0.026 0.000 1.035 161 S CA 1.027 59.113 58.200 -0.190 0.000 1.014 161 S CB -1.068 61.818 63.200 -0.523 0.000 0.836 161 S HN 0.076 nan 8.310 nan 0.000 0.466 162 F N 0.830 120.767 119.950 -0.022 0.000 2.186 162 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 162 F C 1.723 177.574 175.800 0.086 0.000 1.090 162 F CA 1.082 59.174 58.000 0.152 0.000 1.307 162 F CB -0.251 38.785 39.000 0.059 0.000 1.019 162 F HN 0.274 nan 8.300 nan 0.000 0.489 163 W N 0.068 121.253 121.300 -0.192 0.000 2.333 163 W HA -0.213 4.447 4.660 -0.000 0.000 0.316 163 W C 2.316 178.725 176.519 -0.185 0.000 1.215 163 W CA 1.161 58.273 57.345 -0.388 0.000 1.278 163 W CB -1.832 27.076 29.460 -0.921 0.000 1.154 163 W HN 0.190 nan 8.180 nan 0.000 0.486 164 W N -0.599 120.869 121.300 0.279 0.000 2.467 164 W HA -0.066 4.593 4.660 -0.000 0.000 0.275 164 W C 0.702 177.275 176.519 0.089 0.000 1.239 164 W CA 0.354 57.796 57.345 0.162 0.000 1.266 164 W CB -0.444 29.108 29.460 0.155 0.000 1.112 164 W HN -0.233 nan 8.180 nan 0.000 0.576 165 N N 0.017 118.865 118.700 0.248 0.000 2.687 165 N HA 0.080 4.820 4.740 -0.000 0.000 0.275 165 N C -2.319 173.172 175.510 -0.032 0.000 1.789 165 N CA -0.608 52.520 53.050 0.130 0.000 0.806 165 N CB 0.798 39.426 38.487 0.234 0.000 1.256 165 N HN -0.075 nan 8.380 nan 0.000 0.500 166 P HA -0.055 nan 4.420 nan 0.000 0.236 166 P C 0.183 177.276 177.300 -0.345 0.000 1.172 166 P CA 1.191 63.889 63.100 -0.670 0.000 0.759 166 P CB 0.348 31.716 31.700 -0.554 0.000 0.843 167 D N -1.911 118.404 120.400 -0.141 0.000 2.514 167 D HA 0.049 4.689 4.640 -0.000 0.000 0.225 167 D C 1.334 177.609 176.300 -0.041 0.000 1.159 167 D CA 0.083 54.043 54.000 -0.067 0.000 0.823 167 D CB -0.064 40.702 40.800 -0.057 0.000 1.097 167 D HN 0.096 nan 8.370 nan 0.000 0.519 168 K N -0.638 119.743 120.400 -0.032 0.000 2.306 168 K HA 0.160 4.480 4.320 -0.000 0.000 0.200 168 K C 0.060 176.793 176.600 0.222 0.000 1.083 168 K CA -0.225 56.050 56.287 -0.020 0.000 0.959 168 K CB 0.720 32.998 32.500 -0.369 0.000 0.994 168 K HN -0.023 nan 8.250 nan 0.000 0.492 169 F N 2.424 122.446 119.950 0.121 0.000 2.438 169 F HA 0.100 4.627 4.527 -0.000 0.000 0.356 169 F C 1.184 177.093 175.800 0.182 0.000 1.099 169 F CA -0.967 57.142 58.000 0.182 0.000 1.185 169 F CB 0.473 39.594 39.000 0.202 0.000 1.115 169 F HN -0.136 nan 8.300 nan 0.000 0.526 170 I N 4.082 124.434 120.570 -0.363 0.000 2.179 170 I HA -0.014 4.156 4.170 -0.000 0.000 0.242 170 I C 1.375 177.243 176.117 -0.415 0.000 1.088 170 I CA 1.762 62.875 61.300 -0.312 0.000 1.357 170 I CB -1.782 36.067 38.000 -0.252 0.000 1.051 170 I HN 0.774 nan 8.210 nan 0.000 0.409 171 G N 0.296 108.460 108.800 -1.060 0.000 2.650 171 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 171 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 171 G C -1.967 172.669 174.900 -0.440 0.000 1.205 171 G CA -0.235 44.464 45.100 -0.669 0.000 0.781 171 G HN 0.002 nan 8.290 nan 0.000 0.648 172 P HA -0.146 nan 4.420 nan 0.000 0.215 172 P C 2.182 179.414 177.300 -0.113 0.000 1.157 172 P CA 2.866 65.886 63.100 -0.133 0.000 0.874 172 P CB -0.131 31.516 31.700 -0.089 0.000 0.790 173 A N 0.572 123.330 122.820 -0.104 0.000 1.859 173 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 173 A C 2.688 180.225 177.584 -0.077 0.000 1.198 173 A CA 2.696 54.707 52.037 -0.044 0.000 0.629 173 A CB -2.054 16.985 19.000 0.066 0.000 0.830 173 A HN 0.304 nan 8.150 nan 0.000 0.446 174 G N -0.462 108.243 108.800 -0.159 0.000 2.446 174 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 174 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 174 G C 1.562 176.438 174.900 -0.039 0.000 1.168 174 G CA 1.151 46.204 45.100 -0.079 0.000 0.771 174 G HN 0.450 nan 8.290 nan 0.000 0.551 175 L N -0.327 120.840 121.223 -0.094 0.000 2.141 175 L HA 0.067 4.407 4.340 -0.000 0.000 0.209 175 L C 2.686 179.566 176.870 0.017 0.000 1.094 175 L CA 0.173 54.979 54.840 -0.057 0.000 0.763 175 L CB -0.356 41.639 42.059 -0.107 0.000 0.908 175 L HN 0.207 nan 8.230 nan 0.000 0.437 176 L N 0.303 121.535 121.223 0.016 0.000 2.012 176 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 176 L C 2.711 179.642 176.870 0.101 0.000 1.073 176 L CA 1.965 56.843 54.840 0.063 0.000 0.748 176 L CB -0.460 41.619 42.059 0.034 0.000 0.891 176 L HN 0.175 nan 8.230 nan 0.000 0.431 177 A N -0.658 122.226 122.820 0.107 0.000 1.933 177 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 177 A C 2.428 180.106 177.584 0.158 0.000 1.175 177 A CA 1.784 53.914 52.037 0.154 0.000 0.628 177 A CB -1.123 18.064 19.000 0.313 0.000 0.814 177 A HN 0.591 nan 8.150 nan 0.000 0.444 178 A N -1.520 121.376 122.820 0.127 0.000 1.877 178 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 178 A C 2.158 179.844 177.584 0.171 0.000 1.186 178 A CA 1.695 53.807 52.037 0.126 0.000 0.620 178 A CB -0.828 18.206 19.000 0.057 0.000 0.822 178 A HN 0.649 nan 8.150 nan 0.000 0.443 179 Y N 1.080 121.390 120.300 0.016 0.000 2.224 179 Y HA -0.238 4.312 4.550 -0.000 0.000 0.289 179 Y C 2.462 178.347 175.900 -0.025 0.000 1.146 179 Y CA 1.995 60.100 58.100 0.008 0.000 1.182 179 Y CB -0.475 37.996 38.460 0.019 0.000 0.983 179 Y HN 0.441 nan 8.280 nan 0.000 0.524 180 R N -0.558 119.895 120.500 -0.078 0.000 2.154 180 R HA -0.221 4.119 4.340 -0.000 0.000 0.248 180 R C 1.300 177.316 176.300 -0.474 0.000 1.155 180 R CA 2.386 58.302 56.100 -0.307 0.000 0.979 180 R CB -1.158 28.942 30.300 -0.333 0.000 0.869 180 R HN 0.317 nan 8.270 nan 0.000 0.452 181 F N -0.517 119.368 119.950 -0.109 0.000 2.656 181 F HA 0.274 4.801 4.527 -0.000 0.000 0.291 181 F C 1.696 177.412 175.800 -0.139 0.000 1.122 181 F CA 0.000 57.928 58.000 -0.119 0.000 1.427 181 F CB 0.035 38.964 39.000 -0.119 0.000 1.125 181 F HN -0.088 nan 8.300 nan 0.000 0.583 182 L N 0.108 121.331 121.223 -0.001 0.000 2.093 182 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 182 L C 1.794 178.564 176.870 -0.166 0.000 1.085 182 L CA 1.196 56.010 54.840 -0.045 0.000 0.755 182 L CB -0.408 41.681 42.059 0.050 0.000 0.904 182 L HN 0.173 nan 8.230 nan 0.000 0.435 183 I N -4.397 115.948 120.570 -0.376 0.000 3.956 183 I HA 0.172 4.342 4.170 -0.000 0.000 0.333 183 I C 0.482 176.456 176.117 -0.239 0.000 1.302 183 I CA -0.544 60.547 61.300 -0.349 0.000 1.122 183 I CB -0.617 37.055 38.000 -0.547 0.000 1.013 183 I HN -0.099 nan 8.210 nan 0.000 0.405 184 D N 1.942 122.226 120.400 -0.194 0.000 2.412 184 D HA -0.014 4.626 4.640 -0.000 0.000 0.257 184 D C 1.557 177.796 176.300 -0.102 0.000 1.217 184 D CA 0.851 54.767 54.000 -0.141 0.000 0.897 184 D CB 1.242 41.985 40.800 -0.096 0.000 1.132 184 D HN 0.364 nan 8.370 nan 0.000 0.493 185 S N 4.325 119.962 115.700 -0.105 0.000 2.420 185 S HA -0.231 4.239 4.470 -0.000 0.000 0.237 185 S C 1.619 176.150 174.600 -0.114 0.000 1.023 185 S CA 0.816 58.960 58.200 -0.094 0.000 0.991 185 S CB -0.106 63.045 63.200 -0.081 0.000 0.792 185 S HN 0.578 nan 8.310 nan 0.000 0.488 186 R N 1.233 121.654 120.500 -0.131 0.000 2.276 186 R HA 0.219 4.559 4.340 -0.000 0.000 0.203 186 R C 0.179 176.374 176.300 -0.175 0.000 1.017 186 R CA 0.733 56.690 56.100 -0.238 0.000 1.010 186 R CB -0.316 29.844 30.300 -0.233 0.000 0.900 186 R HN 0.536 nan 8.270 nan 0.000 0.469 187 D N -0.087 120.271 120.400 -0.070 0.000 2.256 187 D HA 0.011 4.651 4.640 -0.000 0.000 0.250 187 D C 0.727 177.001 176.300 -0.045 0.000 1.093 187 D CA 0.016 54.002 54.000 -0.023 0.000 0.882 187 D CB 1.187 42.017 40.800 0.050 0.000 1.185 187 D HN 0.051 nan 8.370 nan 0.000 0.437 188 T N -0.090 114.440 114.554 -0.039 0.000 3.044 188 T HA 0.155 4.505 4.350 -0.000 0.000 0.260 188 T C 0.509 175.196 174.700 -0.021 0.000 1.019 188 T CA -0.352 61.727 62.100 -0.035 0.000 0.921 188 T CB 0.231 69.078 68.868 -0.035 0.000 1.053 188 T HN 0.253 nan 8.240 nan 0.000 0.533 189 E N 1.531 121.720 120.200 -0.019 0.000 2.437 189 E HA 0.194 4.544 4.350 -0.000 0.000 0.195 189 E C 1.226 177.819 176.600 -0.012 0.000 1.029 189 E CA -0.065 56.326 56.400 -0.016 0.000 0.948 189 E CB -0.003 29.683 29.700 -0.023 0.000 1.082 189 E HN 0.471 nan 8.360 nan 0.000 0.456 190 T N 1.361 115.910 114.554 -0.008 0.000 2.620 190 T HA -0.217 4.132 4.350 -0.000 0.000 0.267 190 T C 1.208 175.913 174.700 0.008 0.000 1.044 190 T CA 1.878 63.979 62.100 0.001 0.000 1.161 190 T CB -0.106 68.762 68.868 0.000 0.000 0.862 190 T HN 0.159 nan 8.240 nan 0.000 0.438 191 D N 0.398 120.801 120.400 0.006 0.000 2.123 191 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 191 D C 2.392 178.698 176.300 0.010 0.000 0.992 191 D CA 1.231 55.238 54.000 0.011 0.000 0.833 191 D CB -0.592 40.213 40.800 0.009 0.000 0.954 191 D HN 0.319 nan 8.370 nan 0.000 0.455 192 S N -0.391 115.310 115.700 0.002 0.000 2.368 192 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 192 S C 1.883 176.480 174.600 -0.004 0.000 1.029 192 S CA 0.821 59.021 58.200 -0.001 0.000 0.988 192 S CB 0.095 63.291 63.200 -0.007 0.000 0.838 192 S HN 0.163 nan 8.310 nan 0.000 0.462 193 R N 0.431 120.925 120.500 -0.011 0.000 2.073 193 R HA 0.008 4.348 4.340 -0.000 0.000 0.234 193 R C 2.379 178.680 176.300 0.003 0.000 1.134 193 R CA 1.561 57.651 56.100 -0.017 0.000 0.952 193 R CB -0.646 29.642 30.300 -0.019 0.000 0.850 193 R HN 0.394 nan 8.270 nan 0.000 0.433 194 L N 0.922 122.155 121.223 0.017 0.000 2.042 194 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 194 L C 1.530 178.421 176.870 0.035 0.000 1.076 194 L CA 1.151 56.009 54.840 0.030 0.000 0.749 194 L CB -0.449 41.633 42.059 0.039 0.000 0.893 194 L HN 0.140 nan 8.230 nan 0.000 0.432 195 D N -0.076 120.342 120.400 0.029 0.000 2.350 195 D HA -0.102 4.538 4.640 -0.000 0.000 0.216 195 D C 1.958 178.279 176.300 0.035 0.000 0.968 195 D CA 1.127 55.148 54.000 0.034 0.000 0.894 195 D CB -0.151 40.665 40.800 0.026 0.000 0.909 195 D HN 0.346 nan 8.370 nan 0.000 0.520 196 G N -0.543 108.272 108.800 0.024 0.000 2.985 196 G HA2 0.082 4.042 3.960 -0.000 0.000 0.209 196 G HA3 0.082 4.042 3.960 -0.000 0.000 0.209 196 G C 0.984 175.904 174.900 0.034 0.000 1.165 196 G CA -0.089 45.025 45.100 0.022 0.000 0.776 196 G HN 0.251 nan 8.290 nan 0.000 0.541 197 L N 0.334 121.581 121.223 0.041 0.000 3.168 197 L HA 0.282 4.622 4.340 -0.000 0.000 0.277 197 L C 1.522 178.443 176.870 0.086 0.000 1.245 197 L CA -0.060 54.807 54.840 0.044 0.000 1.035 197 L CB 1.103 43.164 42.059 0.003 0.000 1.399 197 L HN -0.015 nan 8.230 nan 0.000 0.580 198 S N -0.695 115.074 115.700 0.116 0.000 2.575 198 S HA 0.016 4.486 4.470 -0.000 0.000 0.215 198 S C 0.725 175.445 174.600 0.200 0.000 0.966 198 S CA -0.274 58.028 58.200 0.171 0.000 0.911 198 S CB -0.189 63.083 63.200 0.120 0.000 0.780 198 S HN 0.536 nan 8.310 nan 0.000 0.514 199 D N 1.391 121.903 120.400 0.186 0.000 2.398 199 D HA 0.215 4.855 4.640 -0.000 0.000 0.264 199 D C 1.003 177.447 176.300 0.239 0.000 1.263 199 D CA -0.158 53.956 54.000 0.191 0.000 1.037 199 D CB 0.711 41.632 40.800 0.202 0.000 1.101 199 D HN 0.056 nan 8.370 nan 0.000 0.551 200 A N -1.437 121.495 122.820 0.186 0.000 2.218 200 A HA 0.172 4.492 4.320 -0.000 0.000 0.209 200 A C 1.275 178.791 177.584 -0.113 0.000 1.168 200 A CA 0.088 52.131 52.037 0.011 0.000 0.804 200 A CB -0.493 18.417 19.000 -0.149 0.000 0.834 200 A HN 0.454 nan 8.150 nan 0.000 0.482 201 F N -1.784 118.278 119.950 0.187 0.000 2.640 201 F HA 0.082 4.609 4.527 -0.000 0.000 0.285 201 F C 2.453 178.420 175.800 0.279 0.000 1.031 201 F CA 0.761 58.882 58.000 0.201 0.000 1.240 201 F CB -0.159 38.941 39.000 0.167 0.000 1.011 201 F HN 0.050 nan 8.300 nan 0.000 0.656 202 S N 0.466 116.396 115.700 0.382 0.000 2.369 202 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 202 S C 1.945 176.675 174.600 0.217 0.000 1.043 202 S CA 2.061 60.406 58.200 0.243 0.000 1.074 202 S CB -0.481 62.796 63.200 0.128 0.000 0.962 202 S HN 0.143 nan 8.310 nan 0.000 0.433 203 V N -0.811 119.159 119.914 0.093 0.000 3.048 203 V HA 0.220 4.340 4.120 -0.000 0.000 0.241 203 V C 1.363 177.409 176.094 -0.079 0.000 1.129 203 V CA 0.545 62.803 62.300 -0.070 0.000 1.128 203 V CB -0.551 31.019 31.823 -0.422 0.000 0.849 203 V HN 0.347 nan 8.190 nan 0.000 0.475 204 F N 0.511 120.500 119.950 0.065 0.000 2.748 204 F HA 0.126 4.653 4.527 -0.000 0.000 0.299 204 F C 2.254 177.884 175.800 -0.284 0.000 1.154 204 F CA 0.390 58.335 58.000 -0.092 0.000 1.446 204 F CB -0.250 38.689 39.000 -0.102 0.000 1.112 204 F HN -0.031 nan 8.300 nan 0.000 0.584 205 R N -0.353 120.032 120.500 -0.192 0.000 2.280 205 R HA -0.057 4.283 4.340 -0.000 0.000 0.207 205 R C 0.558 176.289 176.300 -0.948 0.000 1.043 205 R CA 0.147 55.874 56.100 -0.620 0.000 1.006 205 R CB -1.153 28.664 30.300 -0.804 0.000 0.885 205 R HN 0.245 nan 8.270 nan 0.000 0.467 206 C N 2.091 121.037 119.300 -0.589 0.000 2.627 206 C HA 0.104 4.564 4.460 -0.000 0.000 0.404 206 C C 1.282 176.033 174.990 -0.398 0.000 1.340 206 C CA -0.440 58.370 59.018 -0.346 0.000 1.758 206 C CB -0.442 27.309 27.740 0.018 0.000 2.501 206 C HN 0.432 nan 8.230 nan 0.000 0.588 207 H N 3.065 122.088 119.070 -0.079 0.000 2.592 207 H HA 0.161 4.717 4.556 -0.000 0.000 0.279 207 H C 1.321 176.629 175.328 -0.033 0.000 1.089 207 H CA 0.674 56.694 56.048 -0.047 0.000 1.150 207 H CB 0.320 30.051 29.762 -0.052 0.000 1.575 207 H HN 0.918 nan 8.280 nan 0.000 0.547 208 S N 0.211 115.933 115.700 0.037 0.000 3.482 208 S HA -0.161 4.309 4.470 -0.000 0.000 0.294 208 S C 1.600 176.207 174.600 0.012 0.000 1.244 208 S CA 0.601 58.809 58.200 0.013 0.000 0.911 208 S CB -1.951 61.257 63.200 0.013 0.000 1.070 208 S HN 0.417 nan 8.310 nan 0.000 0.614 209 I N 0.162 120.742 120.570 0.016 0.000 2.315 209 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 209 I C 1.997 178.101 176.117 -0.021 0.000 1.125 209 I CA 2.010 63.308 61.300 -0.004 0.000 1.392 209 I CB -0.206 37.778 38.000 -0.026 0.000 1.065 209 I HN 0.514 nan 8.210 nan 0.000 0.424 210 M N -1.206 118.377 119.600 -0.028 0.000 2.939 210 M HA -0.298 4.182 4.480 -0.000 0.000 0.194 210 M C 1.043 177.319 176.300 -0.039 0.000 0.617 210 M CA 0.329 55.609 55.300 -0.032 0.000 0.734 210 M CB -1.355 31.231 32.600 -0.024 0.000 2.637 210 M HN 0.284 nan 8.290 nan 0.000 0.316 211 N N 0.414 119.082 118.700 -0.054 0.000 2.137 211 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 211 N C 1.505 176.977 175.510 -0.062 0.000 1.017 211 N CA 2.168 55.181 53.050 -0.062 0.000 0.859 211 N CB -0.260 38.167 38.487 -0.101 0.000 1.002 211 N HN 0.859 nan 8.380 nan 0.000 0.428 212 C N -0.275 118.985 119.300 -0.068 0.000 2.413 212 C HA -0.046 4.414 4.460 -0.000 0.000 0.276 212 C C 2.791 177.750 174.990 -0.051 0.000 1.236 212 C CA 0.277 59.256 59.018 -0.065 0.000 1.735 212 C CB -1.382 26.323 27.740 -0.060 0.000 2.031 212 C HN 0.147 nan 8.230 nan 0.000 0.474 213 V N 3.194 123.082 119.914 -0.043 0.000 2.261 213 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 213 V C 2.986 179.061 176.094 -0.032 0.000 1.047 213 V CA 2.712 64.991 62.300 -0.035 0.000 1.015 213 V CB -1.433 30.372 31.823 -0.031 0.000 0.642 213 V HN 0.794 nan 8.190 nan 0.000 0.446 214 S N 1.336 117.018 115.700 -0.030 0.000 2.419 214 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 214 S C 1.892 176.477 174.600 -0.026 0.000 1.016 214 S CA 1.596 59.781 58.200 -0.024 0.000 0.974 214 S CB -0.680 62.509 63.200 -0.018 0.000 0.786 214 S HN 0.682 nan 8.310 nan 0.000 0.492 215 V N -1.348 118.546 119.914 -0.033 0.000 3.174 215 V HA 0.272 4.391 4.120 -0.000 0.000 0.254 215 V C 1.477 177.546 176.094 -0.042 0.000 1.120 215 V CA -0.172 62.107 62.300 -0.036 0.000 1.114 215 V CB -1.475 30.323 31.823 -0.041 0.000 0.756 215 V HN 0.618 nan 8.190 nan 0.000 0.467 216 C N 5.494 124.768 119.300 -0.044 0.000 2.665 216 C HA 0.252 4.712 4.460 -0.000 0.000 0.397 216 C C 0.233 175.198 174.990 -0.042 0.000 1.395 216 C CA -0.516 58.475 59.018 -0.046 0.000 1.462 216 C CB -0.173 27.541 27.740 -0.043 0.000 2.323 216 C HN 0.572 nan 8.230 nan 0.000 0.617 217 P HA -0.064 nan 4.420 nan 0.000 0.231 217 P C 0.546 177.820 177.300 -0.042 0.000 1.158 217 P CA 1.308 64.384 63.100 -0.041 0.000 0.763 217 P CB 0.022 31.696 31.700 -0.043 0.000 0.805 218 K N -0.640 119.732 120.400 -0.048 0.000 2.455 218 K HA 0.265 4.585 4.320 -0.000 0.000 0.206 218 K C 1.093 177.663 176.600 -0.051 0.000 1.027 218 K CA -0.098 56.157 56.287 -0.055 0.000 1.113 218 K CB -0.503 31.954 32.500 -0.072 0.000 0.850 218 K HN 0.121 nan 8.250 nan 0.000 0.503 219 G N 2.272 111.047 108.800 -0.040 0.000 2.390 219 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.299 219 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.299 219 G C 0.178 175.058 174.900 -0.033 0.000 1.002 219 G CA 0.425 45.505 45.100 -0.033 0.000 0.979 219 G HN 0.252 nan 8.290 nan 0.000 0.513 220 L N -0.964 120.237 121.223 -0.037 0.000 2.469 220 L HA 0.488 4.828 4.340 -0.000 0.000 0.253 220 L C 0.793 177.649 176.870 -0.023 0.000 1.143 220 L CA -0.988 53.834 54.840 -0.030 0.000 0.804 220 L CB 0.679 42.717 42.059 -0.036 0.000 1.214 220 L HN 0.165 nan 8.230 nan 0.000 0.476 221 N N 0.078 118.770 118.700 -0.014 0.000 2.790 221 N HA 0.253 4.993 4.740 -0.000 0.000 0.256 221 N C -2.207 173.287 175.510 -0.027 0.000 1.409 221 N CA -1.760 51.278 53.050 -0.021 0.000 0.799 221 N CB 1.181 39.658 38.487 -0.016 0.000 1.170 221 N HN 0.140 nan 8.380 nan 0.000 0.507 222 P HA -0.086 nan 4.420 nan 0.000 0.216 222 P C 1.134 178.395 177.300 -0.065 0.000 1.150 222 P CA 1.402 64.478 63.100 -0.041 0.000 0.837 222 P CB 0.335 32.009 31.700 -0.043 0.000 0.786 223 T N -0.517 113.999 114.554 -0.064 0.000 2.665 223 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 223 T C 1.892 176.511 174.700 -0.136 0.000 1.035 223 T CA 1.473 63.525 62.100 -0.080 0.000 1.151 223 T CB -0.540 68.290 68.868 -0.064 0.000 0.862 223 T HN 0.164 nan 8.240 nan 0.000 0.438 224 R N 0.825 121.238 120.500 -0.145 0.000 2.092 224 R HA -0.004 4.336 4.340 -0.000 0.000 0.231 224 R C 2.677 178.753 176.300 -0.374 0.000 1.119 224 R CA 1.266 57.212 56.100 -0.256 0.000 0.970 224 R CB -0.462 29.737 30.300 -0.169 0.000 0.864 224 R HN 0.399 nan 8.270 nan 0.000 0.440 225 A N 1.403 124.099 122.820 -0.206 0.000 1.865 225 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 225 A C 2.165 179.529 177.584 -0.367 0.000 1.191 225 A CA 1.523 53.404 52.037 -0.260 0.000 0.623 225 A CB -0.602 18.366 19.000 -0.053 0.000 0.826 225 A HN 0.347 nan 8.150 nan 0.000 0.444 226 I N -0.280 120.154 120.570 -0.227 0.000 2.151 226 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 226 I C 2.729 178.700 176.117 -0.242 0.000 1.080 226 I CA 1.226 62.408 61.300 -0.197 0.000 1.339 226 I CB -0.763 37.165 38.000 -0.121 0.000 1.039 226 I HN 0.431 nan 8.210 nan 0.000 0.409 227 G N 0.175 108.807 108.800 -0.280 0.000 2.476 227 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 227 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 227 G C 1.478 176.205 174.900 -0.288 0.000 1.164 227 G CA 0.936 45.865 45.100 -0.286 0.000 0.768 227 G HN 0.381 nan 8.290 nan 0.000 0.560 228 H N 0.425 119.306 119.070 -0.314 0.000 2.387 228 H HA 0.029 4.584 4.556 -0.000 0.000 0.299 228 H C 2.730 177.900 175.328 -0.263 0.000 1.090 228 H CA 1.053 56.886 56.048 -0.359 0.000 1.332 228 H CB -0.244 29.058 29.762 -0.767 0.000 1.386 228 H HN 0.359 nan 8.280 nan 0.000 0.516 229 I N 0.795 121.247 120.570 -0.196 0.000 2.252 229 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 229 I C 2.365 178.434 176.117 -0.080 0.000 1.102 229 I CA 1.136 62.385 61.300 -0.085 0.000 1.385 229 I CB -0.165 37.769 38.000 -0.110 0.000 1.064 229 I HN 0.155 nan 8.210 nan 0.000 0.414 230 K N 0.541 120.860 120.400 -0.135 0.000 2.044 230 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 230 K C 2.321 178.942 176.600 0.036 0.000 1.049 230 K CA 1.808 58.052 56.287 -0.072 0.000 0.927 230 K CB -0.292 32.180 32.500 -0.046 0.000 0.713 230 K HN 0.143 nan 8.250 nan 0.000 0.443 231 S N 1.173 116.888 115.700 0.025 0.000 2.377 231 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 231 S C 1.971 176.612 174.600 0.068 0.000 1.042 231 S CA 1.841 60.075 58.200 0.057 0.000 1.086 231 S CB -0.272 62.975 63.200 0.079 0.000 0.995 231 S HN 0.255 nan 8.310 nan 0.000 0.428 232 M N 0.517 120.161 119.600 0.073 0.000 2.106 232 M HA -0.157 4.323 4.480 -0.000 0.000 0.259 232 M C 2.137 178.480 176.300 0.071 0.000 1.068 232 M CA 1.489 56.834 55.300 0.076 0.000 1.100 232 M CB -0.741 31.916 32.600 0.096 0.000 1.351 232 M HN 0.268 nan 8.290 nan 0.000 0.404 233 L N -0.037 121.230 121.223 0.073 0.000 2.093 233 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 233 L C 2.389 179.329 176.870 0.117 0.000 1.085 233 L CA 0.915 55.816 54.840 0.103 0.000 0.755 233 L CB -0.448 41.692 42.059 0.135 0.000 0.904 233 L HN 0.348 nan 8.230 nan 0.000 0.435 234 L N -0.978 120.314 121.223 0.115 0.000 2.027 234 L HA -0.224 4.116 4.340 -0.000 0.000 0.206 234 L C 2.627 179.534 176.870 0.062 0.000 1.074 234 L CA 1.056 55.949 54.840 0.089 0.000 0.745 234 L CB -0.570 41.537 42.059 0.080 0.000 0.898 234 L HN 0.273 nan 8.230 nan 0.000 0.433 235 Q N 0.675 120.510 119.800 0.058 0.000 2.173 235 Q HA -0.269 4.071 4.340 -0.000 0.000 0.208 235 Q C 2.179 178.204 176.000 0.042 0.000 0.989 235 Q CA 2.056 57.886 55.803 0.046 0.000 0.872 235 Q CB -0.130 28.637 28.738 0.047 0.000 0.909 235 Q HN 0.359 nan 8.270 nan 0.000 0.420 236 R N -1.342 119.188 120.500 0.049 0.000 2.175 236 R HA 0.145 4.485 4.340 -0.000 0.000 0.202 236 R C 0.656 176.981 176.300 0.042 0.000 1.018 236 R CA 1.125 57.251 56.100 0.043 0.000 1.029 236 R CB 0.172 30.499 30.300 0.045 0.000 0.959 236 R HN 0.289 nan 8.270 nan 0.000 0.480 237 N N -0.357 118.373 118.700 0.050 0.000 2.204 237 N HA 0.237 4.977 4.740 -0.000 0.000 0.219 237 N C -0.831 174.699 175.510 0.033 0.000 1.151 237 N CA -0.208 52.868 53.050 0.044 0.000 0.867 237 N CB 1.665 40.188 38.487 0.059 0.000 1.043 237 N HN 0.163 nan 8.380 nan 0.000 0.516 238 A N 0.000 122.839 122.820 0.031 0.000 2.254 238 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 238 A CA 0.000 52.049 52.037 0.021 0.000 0.836 238 A CB 0.000 19.013 19.000 0.022 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486