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 1n8b_1_B DATA FIRST_RESID 7 DATA SEQUENCE IYRAIVTSKF RTEKMLNFYN SIGSGPDKNT IFITFGRSEP WSSNENEVGF DATA SEQUENCE APPYPTDSVL GVTDMWTHMM GTVKVLPSML DAVIPRRDWG DTRYPDPYTF DATA SEQUENCE RINDIVVCNS APYNATESGA GWLVYRCLDV PDTGMcSIAS LTDKDEcLKL DATA SEQUENCE GGKWTPSARS MTPPEGRGDA EGTIEPGDGY VWEYLFEIPP DVSINRCTNE DATA SEQUENCE YIVVPWPEEL KEDPTRWGYE DNLTWQQDDF GLIYRVKANT IRFKAYLDSV DATA SEQUENCE YFPEAALPGN KGFRQISIIT NPLEAKAHPN DPNVKAEKDY YDPEDLMRHS DATA SEQUENCE GEMIYMENRP PIIMAMDQTE EINILFTF 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.116 176.117 -0.002 0.000 1.063 7 I CA 0.000 61.273 61.300 -0.044 0.000 1.566 7 I CB 0.000 38.016 38.000 0.027 0.000 1.214 8 Y N 2.723 123.023 120.300 -0.000 0.000 2.352 8 Y HA 0.858 5.408 4.550 -0.000 0.000 0.326 8 Y C -0.162 175.738 175.900 -0.000 0.000 1.166 8 Y CA -0.924 57.175 58.100 -0.002 0.000 1.182 8 Y CB 0.776 39.234 38.460 -0.004 0.000 1.216 8 Y HN -0.044 nan 8.280 nan 0.000 0.474 9 R N 2.999 123.601 120.500 0.170 0.000 2.337 9 R HA 0.760 5.100 4.340 -0.000 0.000 0.319 9 R C -1.118 175.285 176.300 0.172 0.000 0.954 9 R CA -0.808 55.346 56.100 0.090 0.000 0.840 9 R CB 1.419 31.742 30.300 0.039 0.000 1.164 9 R HN 0.967 nan 8.270 nan 0.000 0.472 10 A N 3.774 126.713 122.820 0.200 0.000 2.430 10 A HA 0.917 5.237 4.320 -0.000 0.000 0.300 10 A C -0.504 177.140 177.584 0.099 0.000 1.124 10 A CA -0.862 51.269 52.037 0.158 0.000 0.766 10 A CB 1.576 20.698 19.000 0.203 0.000 1.328 10 A HN 0.753 nan 8.150 nan 0.000 0.424 11 I N -1.538 119.071 120.570 0.064 0.000 2.841 11 I HA 0.666 4.835 4.170 -0.000 0.000 0.298 11 I C -0.829 175.312 176.117 0.039 0.000 1.304 11 I CA -1.239 60.096 61.300 0.058 0.000 1.019 11 I CB 2.033 40.066 38.000 0.056 0.000 1.282 11 I HN 0.549 nan 8.210 nan 0.000 0.432 12 V N 1.211 121.163 119.914 0.063 0.000 2.406 12 V HA 0.567 4.686 4.120 -0.000 0.000 0.272 12 V C 0.747 176.913 176.094 0.119 0.000 1.043 12 V CA 0.078 62.415 62.300 0.063 0.000 0.915 12 V CB 0.519 32.458 31.823 0.193 0.000 0.988 12 V HN 0.960 nan 8.190 nan 0.000 0.466 13 T N 1.780 116.396 114.554 0.104 0.000 2.868 13 T HA 0.212 4.562 4.350 -0.000 0.000 0.292 13 T C 1.477 176.288 174.700 0.185 0.000 1.028 13 T CA 0.215 62.388 62.100 0.121 0.000 1.059 13 T CB 1.213 70.138 68.868 0.095 0.000 0.991 13 T HN 1.342 nan 8.240 nan 0.000 0.531 14 S N 1.167 116.958 115.700 0.152 0.000 2.440 14 S HA -0.156 4.314 4.470 -0.000 0.000 0.238 14 S C 1.658 176.372 174.600 0.190 0.000 1.010 14 S CA 0.729 59.022 58.200 0.155 0.000 0.972 14 S CB -0.612 62.657 63.200 0.116 0.000 0.774 14 S HN 0.792 nan 8.310 nan 0.000 0.501 15 K N 0.092 120.624 120.400 0.221 0.000 2.360 15 K HA 0.028 4.347 4.320 -0.000 0.000 0.201 15 K C 1.549 178.377 176.600 0.380 0.000 1.046 15 K CA 1.015 57.489 56.287 0.311 0.000 0.945 15 K CB -0.311 32.360 32.500 0.284 0.000 0.750 15 K HN 0.608 nan 8.250 nan 0.000 0.464 16 F N 1.511 121.544 119.950 0.138 0.000 2.234 16 F HA -0.122 4.404 4.527 -0.000 0.000 0.296 16 F C 2.130 177.997 175.800 0.112 0.000 1.089 16 F CA 0.709 58.784 58.000 0.126 0.000 1.343 16 F CB 0.233 39.294 39.000 0.101 0.000 1.040 16 F HN -0.081 nan 8.300 nan 0.000 0.498 17 R N -0.462 120.095 120.500 0.095 0.000 2.096 17 R HA -0.134 4.205 4.340 -0.000 0.000 0.235 17 R C 1.957 178.215 176.300 -0.070 0.000 1.127 17 R CA 1.904 57.995 56.100 -0.015 0.000 0.968 17 R CB -0.871 29.462 30.300 0.054 0.000 0.861 17 R HN 0.207 nan 8.270 nan 0.000 0.440 18 T N 0.549 115.066 114.554 -0.062 0.000 2.857 18 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 18 T C 1.569 176.117 174.700 -0.255 0.000 1.048 18 T CA 1.230 63.192 62.100 -0.230 0.000 1.139 18 T CB -0.065 68.573 68.868 -0.382 0.000 0.874 18 T HN 0.221 nan 8.240 nan 0.000 0.455 19 E N 1.690 121.865 120.200 -0.042 0.000 2.058 19 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 19 E C 2.074 178.647 176.600 -0.045 0.000 0.997 19 E CA 1.520 57.973 56.400 0.087 0.000 0.801 19 E CB -0.076 29.824 29.700 0.334 0.000 0.746 19 E HN 0.391 nan 8.360 nan 0.000 0.450 20 K N 0.020 120.320 120.400 -0.166 0.000 2.001 20 K HA -0.189 4.131 4.320 -0.000 0.000 0.214 20 K C 2.288 178.698 176.600 -0.317 0.000 1.050 20 K CA 1.810 58.030 56.287 -0.111 0.000 0.934 20 K CB -0.447 32.048 32.500 -0.008 0.000 0.718 20 K HN 0.256 nan 8.250 nan 0.000 0.443 21 M N 1.102 120.189 119.600 -0.854 0.000 2.143 21 M HA -0.223 4.257 4.480 -0.000 0.000 0.258 21 M C 2.043 178.095 176.300 -0.413 0.000 1.071 21 M CA 1.564 56.054 55.300 -1.351 0.000 1.088 21 M CB -0.162 31.889 32.600 -0.916 0.000 1.360 21 M HN 0.178 nan 8.290 nan 0.000 0.404 22 L N 1.218 122.330 121.223 -0.185 0.000 2.095 22 L HA -0.113 4.226 4.340 -0.000 0.000 0.204 22 L C 1.890 178.745 176.870 -0.026 0.000 1.080 22 L CA 1.768 56.585 54.840 -0.039 0.000 0.759 22 L CB -1.175 40.879 42.059 -0.009 0.000 0.914 22 L HN 0.301 nan 8.230 nan 0.000 0.439 23 N N -0.583 118.122 118.700 0.008 0.000 2.069 23 N HA -0.258 4.482 4.740 -0.000 0.000 0.191 23 N C 1.839 177.375 175.510 0.043 0.000 1.031 23 N CA 1.741 54.811 53.050 0.032 0.000 0.852 23 N CB -0.688 37.846 38.487 0.079 0.000 1.018 23 N HN 0.388 nan 8.380 nan 0.000 0.423 24 F N 1.050 120.985 119.950 -0.025 0.000 2.069 24 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 24 F C 2.479 178.250 175.800 -0.048 0.000 1.113 24 F CA 1.357 59.393 58.000 0.061 0.000 1.214 24 F CB -0.815 38.354 39.000 0.283 0.000 0.978 24 F HN 0.057 nan 8.300 nan 0.000 0.474 25 Y N 1.353 121.685 120.300 0.052 0.000 2.165 25 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 25 Y C 2.295 177.943 175.900 -0.420 0.000 1.155 25 Y CA 2.208 60.124 58.100 -0.307 0.000 1.164 25 Y CB -0.887 36.964 38.460 -1.015 0.000 0.978 25 Y HN 0.082 nan 8.280 nan 0.000 0.513 26 N N -0.099 118.331 118.700 -0.450 0.000 2.244 26 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 26 N C 2.138 177.424 175.510 -0.373 0.000 1.016 26 N CA 1.460 54.236 53.050 -0.456 0.000 0.866 26 N CB -0.611 37.739 38.487 -0.229 0.000 0.980 26 N HN 0.566 nan 8.380 nan 0.000 0.430 27 S N 0.508 116.029 115.700 -0.298 0.000 2.419 27 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 27 S C 1.033 175.454 174.600 -0.300 0.000 1.019 27 S CA 0.276 58.321 58.200 -0.258 0.000 0.982 27 S CB -0.559 62.496 63.200 -0.241 0.000 0.789 27 S HN 0.199 nan 8.310 nan 0.000 0.490 28 I N 2.459 122.792 120.570 -0.396 0.000 2.710 28 I HA 0.494 4.664 4.170 -0.000 0.000 0.286 28 I C 1.006 176.941 176.117 -0.302 0.000 1.181 28 I CA 0.832 61.921 61.300 -0.352 0.000 1.430 28 I CB 0.424 38.191 38.000 -0.388 0.000 1.367 28 I HN 0.496 nan 8.210 nan 0.000 0.577 29 G N 3.337 112.005 108.800 -0.219 0.000 2.325 29 G HA2 0.338 4.298 3.960 -0.000 0.000 0.297 29 G HA3 0.338 4.298 3.960 -0.000 0.000 0.297 29 G C -1.203 173.628 174.900 -0.115 0.000 1.448 29 G CA -0.600 44.397 45.100 -0.172 0.000 0.838 29 G HN 0.682 nan 8.290 nan 0.000 0.579 30 S N -0.879 114.770 115.700 -0.084 0.000 2.610 30 S HA 0.913 5.383 4.470 -0.000 0.000 0.273 30 S C 0.590 175.167 174.600 -0.038 0.000 1.274 30 S CA 0.446 58.619 58.200 -0.045 0.000 1.023 30 S CB 1.556 64.739 63.200 -0.028 0.000 0.962 30 S HN 2.725 nan 8.310 nan 0.000 0.523 31 G N 1.554 110.344 108.800 -0.016 0.000 2.484 31 G HA2 0.080 4.039 3.960 -0.000 0.000 0.685 31 G HA3 0.080 4.039 3.960 -0.000 0.000 0.685 31 G C -2.431 172.461 174.900 -0.012 0.000 1.294 31 G CA -0.379 44.712 45.100 -0.015 0.000 0.879 31 G HN 0.520 nan 8.290 nan 0.000 0.646 32 P HA 0.033 nan 4.420 nan 0.000 0.229 32 P C 0.945 178.235 177.300 -0.015 0.000 1.160 32 P CA 1.691 64.788 63.100 -0.005 0.000 0.777 32 P CB 0.090 31.788 31.700 -0.002 0.000 0.814 33 D N -1.417 118.969 120.400 -0.023 0.000 2.347 33 D HA -0.002 4.638 4.640 -0.000 0.000 0.213 33 D C 0.719 176.990 176.300 -0.048 0.000 0.985 33 D CA 0.712 54.693 54.000 -0.031 0.000 0.879 33 D CB -0.042 40.739 40.800 -0.032 0.000 0.919 33 D HN 0.076 nan 8.370 nan 0.000 0.526 34 K N 0.115 120.482 120.400 -0.055 0.000 2.316 34 K HA 0.407 4.727 4.320 -0.000 0.000 0.234 34 K C -0.173 176.380 176.600 -0.078 0.000 1.054 34 K CA -0.769 55.468 56.287 -0.083 0.000 0.879 34 K CB 1.043 33.484 32.500 -0.098 0.000 1.252 34 K HN -0.079 nan 8.250 nan 0.000 0.471 35 N N 0.745 119.374 118.700 -0.117 0.000 2.370 35 N HA 0.367 5.107 4.740 -0.000 0.000 0.303 35 N C -0.923 174.515 175.510 -0.119 0.000 1.103 35 N CA -0.319 52.666 53.050 -0.108 0.000 0.848 35 N CB 1.945 40.334 38.487 -0.163 0.000 1.235 35 N HN 0.530 nan 8.380 nan 0.000 0.496 36 T N -1.726 112.787 114.554 -0.067 0.000 2.848 36 T HA 0.688 5.037 4.350 -0.000 0.000 0.285 36 T C 0.095 174.731 174.700 -0.107 0.000 0.995 36 T CA -0.889 61.134 62.100 -0.130 0.000 0.970 36 T CB 0.437 69.260 68.868 -0.076 0.000 0.976 36 T HN 0.450 nan 8.240 nan 0.000 0.441 37 I N -0.014 120.439 120.570 -0.195 0.000 2.493 37 I HA 0.849 5.019 4.170 -0.000 0.000 0.298 37 I C -1.564 174.418 176.117 -0.224 0.000 0.998 37 I CA -1.396 59.885 61.300 -0.031 0.000 1.137 37 I CB 1.408 39.495 38.000 0.144 0.000 1.310 37 I HN 0.489 nan 8.210 nan 0.000 0.445 38 F N 5.989 125.986 119.950 0.079 0.000 2.507 38 F HA 0.523 5.050 4.527 -0.000 0.000 0.325 38 F C -0.027 175.778 175.800 0.009 0.000 1.116 38 F CA -0.855 57.166 58.000 0.035 0.000 0.930 38 F CB 1.933 40.917 39.000 -0.026 0.000 1.146 38 F HN 0.379 nan 8.300 nan 0.000 0.447 39 I N 3.142 123.810 120.570 0.164 0.000 2.440 39 I HA 0.435 4.605 4.170 -0.000 0.000 0.294 39 I C -0.244 175.875 176.117 0.003 0.000 0.995 39 I CA 0.084 61.431 61.300 0.079 0.000 1.306 39 I CB 1.232 39.285 38.000 0.088 0.000 1.407 39 I HN 0.756 nan 8.210 nan 0.000 0.501 40 T N 4.782 119.281 114.554 -0.092 0.000 2.900 40 T HA 0.712 5.061 4.350 -0.000 0.000 0.295 40 T C -0.725 173.808 174.700 -0.279 0.000 1.044 40 T CA -0.619 61.289 62.100 -0.320 0.000 0.995 40 T CB 1.754 70.341 68.868 -0.467 0.000 1.072 40 T HN 0.417 nan 8.240 nan 0.000 0.473 41 F N -0.941 118.773 119.950 -0.393 0.000 2.603 41 F HA 1.004 5.531 4.527 -0.000 0.000 0.317 41 F C -0.053 175.430 175.800 -0.528 0.000 1.066 41 F CA -0.964 56.649 58.000 -0.644 0.000 0.941 41 F CB 1.614 39.882 39.000 -1.221 0.000 1.291 41 F HN 1.144 nan 8.300 nan 0.000 0.472 42 G N 1.066 109.782 108.800 -0.141 0.000 2.340 42 G HA2 0.538 4.498 3.960 -0.000 0.000 0.300 42 G HA3 0.538 4.498 3.960 -0.000 0.000 0.300 42 G C -1.549 173.430 174.900 0.132 0.000 1.488 42 G CA -0.455 44.664 45.100 0.032 0.000 0.878 42 G HN 1.254 nan 8.290 nan 0.000 0.618 43 R N -1.588 118.963 120.500 0.085 0.000 4.318 43 R HA 0.233 4.572 4.340 -0.000 0.000 0.206 43 R C 0.489 176.720 176.300 -0.115 0.000 0.831 43 R CA 1.116 57.151 56.100 -0.109 0.000 0.742 43 R CB -0.906 29.320 30.300 -0.123 0.000 1.411 43 R HN 2.143 nan 8.270 nan 0.000 0.454 44 S N -0.899 114.645 115.700 -0.259 0.000 2.707 44 S HA -0.018 4.451 4.470 -0.000 0.000 0.224 44 S C -0.110 174.346 174.600 -0.240 0.000 0.931 44 S CA 0.076 58.163 58.200 -0.188 0.000 1.243 44 S CB -0.379 62.745 63.200 -0.125 0.000 0.949 44 S HN 0.620 nan 8.310 nan 0.000 0.384 45 E N 6.024 126.042 120.200 -0.304 0.000 2.481 45 E HA 0.102 4.452 4.350 -0.000 0.000 0.240 45 E C -2.113 174.320 176.600 -0.278 0.000 1.193 45 E CA -1.288 54.967 56.400 -0.241 0.000 0.955 45 E CB 0.195 29.751 29.700 -0.240 0.000 1.006 45 E HN 0.324 nan 8.360 nan 0.000 0.483 46 P HA -0.172 nan 4.420 nan 0.000 0.265 46 P C 0.181 177.439 177.300 -0.069 0.000 1.187 46 P CA 0.266 63.240 63.100 -0.209 0.000 0.766 46 P CB 0.458 32.090 31.700 -0.113 0.000 0.820 47 W N 2.408 123.741 121.300 0.055 0.000 2.277 47 W HA -0.206 4.454 4.660 -0.000 0.000 0.330 47 W C 1.459 178.025 176.519 0.079 0.000 1.263 47 W CA 1.340 58.757 57.345 0.120 0.000 1.211 47 W CB -0.736 28.895 29.460 0.285 0.000 1.167 47 W HN 0.497 nan 8.180 nan 0.000 0.459 48 S N -2.446 113.430 115.700 0.293 0.000 2.643 48 S HA 0.305 4.775 4.470 -0.000 0.000 0.270 48 S C 0.662 175.255 174.600 -0.011 0.000 1.166 48 S CA -0.270 58.006 58.200 0.127 0.000 0.815 48 S CB 1.057 64.353 63.200 0.159 0.000 1.139 48 S HN 0.143 nan 8.310 nan 0.000 0.472 49 S N 1.882 117.570 115.700 -0.021 0.000 2.354 49 S HA -0.237 4.233 4.470 -0.000 0.000 0.219 49 S C 1.071 175.590 174.600 -0.134 0.000 1.035 49 S CA 1.762 59.926 58.200 -0.060 0.000 1.037 49 S CB -1.783 61.399 63.200 -0.030 0.000 0.956 49 S HN 1.048 nan 8.310 nan 0.000 0.428 50 N N 2.978 121.600 118.700 -0.129 0.000 2.626 50 N HA 0.008 4.747 4.740 -0.000 0.000 0.226 50 N C 0.727 175.907 175.510 -0.549 0.000 1.376 50 N CA 0.606 53.545 53.050 -0.186 0.000 0.894 50 N CB -0.751 37.708 38.487 -0.047 0.000 1.218 50 N HN 0.915 nan 8.380 nan 0.000 0.492 51 E N -0.797 118.944 120.200 -0.765 0.000 2.385 51 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 51 E C 0.325 176.462 176.600 -0.771 0.000 1.013 51 E CA 0.285 55.719 56.400 -1.610 0.000 0.866 51 E CB -0.089 29.152 29.700 -0.765 0.000 0.832 51 E HN 0.228 nan 8.360 nan 0.000 0.500 52 N N 0.893 119.384 118.700 -0.348 0.000 2.336 52 N HA 0.064 4.804 4.740 -0.000 0.000 0.189 52 N C -0.332 175.143 175.510 -0.058 0.000 1.113 52 N CA 0.043 53.015 53.050 -0.130 0.000 0.858 52 N CB 0.353 38.788 38.487 -0.087 0.000 0.970 52 N HN 0.244 nan 8.380 nan 0.000 0.471 53 E N 0.033 120.188 120.200 -0.074 0.000 2.416 53 E HA 0.069 4.419 4.350 -0.000 0.000 0.254 53 E C -0.511 176.147 176.600 0.097 0.000 1.241 53 E CA -0.144 56.269 56.400 0.022 0.000 0.969 53 E CB 1.149 30.876 29.700 0.045 0.000 0.999 53 E HN -0.156 nan 8.360 nan 0.000 0.481 54 V N 0.995 120.961 119.914 0.087 0.000 2.383 54 V HA 0.466 4.586 4.120 -0.000 0.000 0.275 54 V C 0.657 176.812 176.094 0.102 0.000 1.036 54 V CA 1.181 63.537 62.300 0.093 0.000 0.889 54 V CB 0.267 32.127 31.823 0.061 0.000 0.985 54 V HN 0.898 nan 8.190 nan 0.000 0.459 55 G N 5.492 114.358 108.800 0.111 0.000 2.159 55 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.227 55 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.227 55 G C -0.032 174.917 174.900 0.082 0.000 0.986 55 G CA 0.132 45.277 45.100 0.075 0.000 0.651 55 G HN 1.194 nan 8.290 nan 0.000 0.523 56 F N 2.191 122.142 119.950 0.002 0.000 2.506 56 F HA 0.573 5.100 4.527 -0.001 0.000 0.371 56 F C 0.476 176.252 175.800 -0.041 0.000 1.078 56 F CA -0.359 57.633 58.000 -0.013 0.000 1.195 56 F CB 0.664 39.674 39.000 0.017 0.000 1.099 56 F HN 0.494 nan 8.300 nan 0.000 0.548 57 A N 9.333 131.611 122.820 -0.904 0.000 2.277 57 A HA 0.554 4.874 4.320 -0.000 0.000 0.318 57 A C -2.322 174.518 177.584 -1.240 0.000 1.339 57 A CA -1.472 50.072 52.037 -0.821 0.000 0.875 57 A CB -0.181 18.518 19.000 -0.502 0.000 1.158 57 A HN 0.640 nan 8.150 nan 0.000 0.514 58 P HA 0.310 nan 4.420 nan 0.000 0.282 58 P C -2.654 174.068 177.300 -0.963 0.000 1.286 58 P CA -0.950 61.394 63.100 -1.260 0.000 0.777 58 P CB -0.334 30.574 31.700 -1.321 0.000 1.184 59 P HA 0.187 nan 4.420 nan 0.000 0.278 59 P C -0.423 176.657 177.300 -0.368 0.000 1.238 59 P CA -0.160 62.583 63.100 -0.596 0.000 0.794 59 P CB 0.453 31.887 31.700 -0.444 0.000 0.955 60 Y N 2.149 122.312 120.300 -0.229 0.000 2.426 60 Y HA 0.124 4.674 4.550 -0.000 0.000 0.344 60 Y C -1.012 174.822 175.900 -0.110 0.000 1.256 60 Y CA -1.910 56.099 58.100 -0.153 0.000 1.451 60 Y CB 0.207 38.598 38.460 -0.115 0.000 1.342 60 Y HN 0.317 nan 8.280 nan 0.000 0.600 61 P HA 0.044 nan 4.420 nan 0.000 0.278 61 P C -0.958 176.356 177.300 0.023 0.000 1.238 61 P CA -0.488 62.635 63.100 0.040 0.000 0.794 61 P CB 1.008 32.697 31.700 -0.018 0.000 0.955 62 T N -1.583 112.989 114.554 0.029 0.000 2.727 62 T HA 0.124 4.474 4.350 -0.000 0.000 0.298 62 T C 0.197 174.898 174.700 0.002 0.000 0.942 62 T CA -0.655 61.456 62.100 0.018 0.000 0.997 62 T CB -0.269 68.616 68.868 0.029 0.000 0.917 62 T HN 0.230 nan 8.240 nan 0.000 0.487 63 D N 3.803 124.193 120.400 -0.016 0.000 2.489 63 D HA 0.219 4.859 4.640 -0.000 0.000 0.237 63 D C -0.137 176.159 176.300 -0.007 0.000 1.212 63 D CA 0.133 54.121 54.000 -0.020 0.000 1.058 63 D CB -0.626 40.151 40.800 -0.038 0.000 1.098 63 D HN 0.764 nan 8.370 nan 0.000 0.509 64 S N 0.107 115.810 115.700 0.005 0.000 2.587 64 S HA 0.215 4.685 4.470 -0.000 0.000 0.269 64 S C 0.828 175.438 174.600 0.015 0.000 1.154 64 S CA -0.725 57.479 58.200 0.005 0.000 0.824 64 S CB 1.054 64.257 63.200 0.005 0.000 1.118 64 S HN -0.074 nan 8.310 nan 0.000 0.462 65 V N 1.403 121.318 119.914 0.003 0.000 2.407 65 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 65 V C 2.440 178.548 176.094 0.023 0.000 1.055 65 V CA 2.384 64.683 62.300 -0.000 0.000 1.049 65 V CB -1.548 30.247 31.823 -0.045 0.000 0.662 65 V HN 0.810 nan 8.190 nan 0.000 0.455 66 L N 0.381 121.613 121.223 0.015 0.000 2.201 66 L HA 0.166 4.506 4.340 -0.000 0.000 0.212 66 L C 2.350 179.241 176.870 0.035 0.000 1.105 66 L CA 2.152 57.007 54.840 0.024 0.000 0.775 66 L CB -1.589 40.479 42.059 0.015 0.000 0.913 66 L HN 0.159 nan 8.230 nan 0.000 0.440 67 G N 0.385 109.207 108.800 0.037 0.000 2.394 67 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.214 67 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.214 67 G C 1.454 176.390 174.900 0.060 0.000 1.176 67 G CA 0.977 46.102 45.100 0.041 0.000 0.786 67 G HN 0.233 nan 8.290 nan 0.000 0.533 68 V N 1.269 121.236 119.914 0.089 0.000 2.255 68 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 68 V C 3.183 179.414 176.094 0.228 0.000 1.051 68 V CA 2.477 64.878 62.300 0.169 0.000 1.018 68 V CB -1.138 30.798 31.823 0.189 0.000 0.641 68 V HN 0.399 nan 8.190 nan 0.000 0.445 69 T N -0.279 114.390 114.554 0.190 0.000 2.746 69 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 69 T C 1.709 176.440 174.700 0.051 0.000 1.039 69 T CA 1.732 63.936 62.100 0.174 0.000 1.142 69 T CB -0.470 68.507 68.868 0.182 0.000 0.866 69 T HN 0.607 nan 8.240 nan 0.000 0.444 70 D N 0.284 120.677 120.400 -0.011 0.000 2.309 70 D HA -0.086 4.553 4.640 -0.000 0.000 0.212 70 D C 1.870 178.011 176.300 -0.265 0.000 0.968 70 D CA 0.679 54.580 54.000 -0.165 0.000 0.882 70 D CB -0.172 40.585 40.800 -0.072 0.000 0.918 70 D HN 0.283 nan 8.370 nan 0.000 0.503 71 M N -1.642 117.917 119.600 -0.069 0.000 2.276 71 M HA 0.142 4.622 4.480 -0.000 0.000 0.262 71 M C 1.409 177.656 176.300 -0.088 0.000 1.098 71 M CA 1.033 56.295 55.300 -0.063 0.000 1.167 71 M CB -0.658 31.931 32.600 -0.019 0.000 1.337 71 M HN 0.065 nan 8.290 nan 0.000 0.446 72 W N 0.591 121.790 121.300 -0.169 0.000 2.364 72 W HA -0.127 4.533 4.660 -0.000 0.000 0.281 72 W C 2.099 178.504 176.519 -0.189 0.000 1.219 72 W CA 2.000 59.221 57.345 -0.207 0.000 1.220 72 W CB -0.724 28.554 29.460 -0.303 0.000 1.127 72 W HN 0.208 nan 8.180 nan 0.000 0.556 73 T N -1.928 112.640 114.554 0.023 0.000 2.821 73 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 73 T C 0.931 175.680 174.700 0.082 0.000 1.046 73 T CA 1.419 63.518 62.100 -0.003 0.000 1.139 73 T CB -0.432 68.384 68.868 -0.088 0.000 0.871 73 T HN 0.350 nan 8.240 nan 0.000 0.454 74 H N -0.448 118.610 119.070 -0.019 0.000 2.539 74 H HA 0.352 4.908 4.556 -0.000 0.000 0.269 74 H C 0.738 176.002 175.328 -0.107 0.000 0.980 74 H CA -0.613 55.408 56.048 -0.044 0.000 1.152 74 H CB 0.084 29.829 29.762 -0.028 0.000 1.407 74 H HN 0.266 nan 8.280 nan 0.000 0.564 75 M N 1.506 121.057 119.600 -0.082 0.000 2.238 75 M HA 0.003 4.483 4.480 -0.000 0.000 0.350 75 M C 0.322 176.460 176.300 -0.270 0.000 1.321 75 M CA 0.463 55.590 55.300 -0.288 0.000 1.097 75 M CB 0.572 32.891 32.600 -0.469 0.000 1.713 75 M HN 0.288 nan 8.290 nan 0.000 0.455 76 M N 3.363 122.735 119.600 -0.381 0.000 2.421 76 M HA 0.367 4.846 4.480 -0.000 0.000 0.258 76 M C 0.582 176.625 176.300 -0.429 0.000 1.122 76 M CA -0.001 55.142 55.300 -0.262 0.000 1.078 76 M CB 1.032 33.630 32.600 -0.003 0.000 1.380 76 M HN 0.810 nan 8.290 nan 0.000 0.499 77 G N -0.490 107.763 108.800 -0.913 0.000 2.368 77 G HA2 0.478 4.438 3.960 -0.000 0.000 0.293 77 G HA3 0.478 4.438 3.960 -0.000 0.000 0.293 77 G C -1.549 172.666 174.900 -1.142 0.000 1.467 77 G CA -0.599 43.972 45.100 -0.882 0.000 0.804 77 G HN -0.078 nan 8.290 nan 0.000 0.535 78 T N -0.338 113.626 114.554 -0.984 0.000 2.912 78 T HA 0.624 4.974 4.350 -0.000 0.000 0.299 78 T C -0.927 173.634 174.700 -0.232 0.000 1.052 78 T CA -0.482 61.273 62.100 -0.576 0.000 0.996 78 T CB 2.044 70.624 68.868 -0.479 0.000 1.070 78 T HN 0.665 nan 8.240 nan 0.000 0.465 79 V N 3.118 123.110 119.914 0.130 0.000 2.407 79 V HA 0.414 4.533 4.120 -0.000 0.000 0.291 79 V C 0.242 176.508 176.094 0.287 0.000 1.018 79 V CA -1.003 61.474 62.300 0.295 0.000 0.842 79 V CB 1.601 33.630 31.823 0.344 0.000 0.996 79 V HN 0.785 nan 8.190 nan 0.000 0.426 80 K N 4.091 124.621 120.400 0.215 0.000 2.412 80 K HA 0.327 4.647 4.320 -0.000 0.000 0.281 80 K C -0.715 175.791 176.600 -0.156 0.000 1.027 80 K CA -0.198 55.889 56.287 -0.333 0.000 0.989 80 K CB 0.866 33.191 32.500 -0.292 0.000 0.935 80 K HN 0.476 nan 8.250 nan 0.000 0.475 81 V N 6.773 126.563 119.914 -0.207 0.000 2.383 81 V HA 0.221 4.341 4.120 -0.000 0.000 0.275 81 V C -0.179 175.866 176.094 -0.081 0.000 1.036 81 V CA -0.748 61.537 62.300 -0.024 0.000 0.889 81 V CB 0.801 32.711 31.823 0.144 0.000 0.985 81 V HN 0.613 nan 8.190 nan 0.000 0.459 82 L N 6.850 128.046 121.223 -0.045 0.000 2.352 82 L HA 0.498 4.838 4.340 -0.000 0.000 0.269 82 L C -1.473 175.362 176.870 -0.059 0.000 1.034 82 L CA -1.640 53.159 54.840 -0.068 0.000 0.806 82 L CB 0.478 42.517 42.059 -0.034 0.000 1.244 82 L HN 0.294 nan 8.230 nan 0.000 0.447 83 P HA -0.193 nan 4.420 nan 0.000 0.216 83 P C 1.395 178.764 177.300 0.115 0.000 1.150 83 P CA 1.572 64.639 63.100 -0.054 0.000 0.843 83 P CB 0.084 31.641 31.700 -0.239 0.000 0.787 84 S N -2.009 113.731 115.700 0.067 0.000 2.584 84 S HA -0.088 4.382 4.470 -0.000 0.000 0.240 84 S C 1.473 176.116 174.600 0.073 0.000 0.975 84 S CA 0.941 59.198 58.200 0.094 0.000 0.949 84 S CB -1.199 62.042 63.200 0.069 0.000 0.761 84 S HN 0.146 nan 8.310 nan 0.000 0.536 85 M N 0.540 120.160 119.600 0.033 0.000 2.333 85 M HA 0.412 4.891 4.480 -0.000 0.000 0.257 85 M C -0.377 175.853 176.300 -0.117 0.000 1.078 85 M CA 0.130 55.419 55.300 -0.018 0.000 1.005 85 M CB 0.410 33.009 32.600 -0.002 0.000 1.444 85 M HN 0.187 nan 8.290 nan 0.000 0.496 86 L N 1.426 122.607 121.223 -0.071 0.000 2.307 86 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 86 L C -0.992 175.890 176.870 0.021 0.000 1.023 86 L CA -0.541 54.205 54.840 -0.158 0.000 0.810 86 L CB 1.392 43.414 42.059 -0.061 0.000 1.231 86 L HN 0.007 nan 8.230 nan 0.000 0.423 87 D N 2.665 122.980 120.400 -0.142 0.000 2.629 87 D HA 0.406 5.045 4.640 -0.000 0.000 0.250 87 D C -0.263 175.748 176.300 -0.482 0.000 1.126 87 D CA -0.297 53.532 54.000 -0.285 0.000 0.852 87 D CB 2.505 43.181 40.800 -0.207 0.000 1.335 87 D HN 0.526 nan 8.370 nan 0.000 0.518 88 A N 1.740 123.943 122.820 -1.029 0.000 2.492 88 A HA 0.479 4.799 4.320 -0.000 0.000 0.254 88 A C 0.393 177.627 177.584 -0.583 0.000 1.091 88 A CA -0.213 51.233 52.037 -0.985 0.000 0.768 88 A CB 0.120 18.167 19.000 -1.588 0.000 1.028 88 A HN 0.424 nan 8.150 nan 0.000 0.498 89 V N 1.389 121.071 119.914 -0.388 0.000 3.040 89 V HA 0.894 5.013 4.120 -0.000 0.000 0.312 89 V C -0.389 175.628 176.094 -0.128 0.000 1.115 89 V CA -0.881 61.273 62.300 -0.243 0.000 0.998 89 V CB 1.562 33.216 31.823 -0.281 0.000 1.042 89 V HN 1.058 nan 8.190 nan 0.000 0.433 90 I N -1.531 119.091 120.570 0.087 0.000 2.865 90 I HA 0.758 4.928 4.170 -0.000 0.000 0.302 90 I C -2.967 173.410 176.117 0.433 0.000 1.140 90 I CA -2.820 58.610 61.300 0.216 0.000 1.021 90 I CB 2.292 40.364 38.000 0.118 0.000 1.233 90 I HN 0.344 nan 8.210 nan 0.000 0.427 91 P HA 0.017 nan 4.420 nan 0.000 0.260 91 P C -0.915 176.373 177.300 -0.021 0.000 1.185 91 P CA 0.149 63.234 63.100 -0.025 0.000 0.763 91 P CB 0.311 31.979 31.700 -0.053 0.000 0.776 92 R N 3.890 124.331 120.500 -0.099 0.000 2.389 92 R HA 0.358 4.698 4.340 -0.000 0.000 0.295 92 R C -0.243 175.982 176.300 -0.126 0.000 1.075 92 R CA -0.361 55.699 56.100 -0.067 0.000 1.005 92 R CB 0.348 30.614 30.300 -0.055 0.000 0.987 92 R HN 0.240 nan 8.270 nan 0.000 0.452 93 R N 3.149 123.598 120.500 -0.084 0.000 2.575 93 R HA 0.216 4.556 4.340 -0.000 0.000 0.292 93 R C -1.764 174.502 176.300 -0.056 0.000 1.246 93 R CA -0.513 55.551 56.100 -0.061 0.000 0.973 93 R CB 0.851 31.148 30.300 -0.004 0.000 1.187 93 R HN 0.595 nan 8.270 nan 0.000 0.478 94 D N 2.851 123.222 120.400 -0.049 0.000 2.312 94 D HA 0.035 4.674 4.640 -0.000 0.000 0.252 94 D C -0.585 175.777 176.300 0.104 0.000 1.150 94 D CA -0.074 53.901 54.000 -0.042 0.000 0.870 94 D CB 0.527 41.272 40.800 -0.092 0.000 1.153 94 D HN 0.449 nan 8.370 nan 0.000 0.457 95 W N 2.790 124.047 121.300 -0.072 0.000 2.712 95 W HA 0.276 4.936 4.660 -0.000 0.000 0.345 95 W C 1.277 177.884 176.519 0.147 0.000 1.424 95 W CA 0.933 58.305 57.345 0.046 0.000 1.375 95 W CB -0.092 29.298 29.460 -0.116 0.000 1.483 95 W HN 0.655 nan 8.180 nan 0.000 0.561 96 G N 4.080 112.687 108.800 -0.322 0.000 2.131 96 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.223 96 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.223 96 G C -0.149 174.609 174.900 -0.238 0.000 0.990 96 G CA -0.149 44.642 45.100 -0.515 0.000 0.671 96 G HN 0.582 nan 8.290 nan 0.000 0.521 97 D N 1.713 122.114 120.400 0.001 0.000 2.470 97 D HA 0.376 5.016 4.640 -0.000 0.000 0.226 97 D C 2.007 178.218 176.300 -0.148 0.000 1.196 97 D CA 0.515 54.538 54.000 0.038 0.000 0.979 97 D CB 0.211 41.164 40.800 0.254 0.000 1.059 97 D HN 0.326 nan 8.370 nan 0.000 0.515 98 T N 0.922 115.301 114.554 -0.291 0.000 3.139 98 T HA -0.113 4.236 4.350 -0.000 0.000 0.267 98 T C 1.430 175.997 174.700 -0.221 0.000 1.164 98 T CA 0.517 62.477 62.100 -0.233 0.000 1.075 98 T CB -0.171 68.583 68.868 -0.190 0.000 0.904 98 T HN 0.325 nan 8.240 nan 0.000 0.540 99 R N -0.257 120.060 120.500 -0.304 0.000 2.339 99 R HA 0.188 4.528 4.340 -0.000 0.000 0.199 99 R C -0.377 175.455 176.300 -0.779 0.000 1.018 99 R CA 0.461 56.239 56.100 -0.536 0.000 1.036 99 R CB -0.124 29.765 30.300 -0.686 0.000 0.899 99 R HN 0.489 nan 8.270 nan 0.000 0.473 100 Y N -0.935 119.319 120.300 -0.077 0.000 2.677 100 Y HA 0.371 4.920 4.550 -0.000 0.000 0.334 100 Y C -2.329 173.518 175.900 -0.088 0.000 1.154 100 Y CA -3.414 54.645 58.100 -0.068 0.000 1.070 100 Y CB 0.440 38.864 38.460 -0.059 0.000 1.294 100 Y HN -0.256 nan 8.280 nan 0.000 0.475 101 P HA 0.130 nan 4.420 nan 0.000 0.271 101 P C -0.966 176.311 177.300 -0.039 0.000 1.218 101 P CA 0.245 63.352 63.100 0.013 0.000 0.780 101 P CB 0.316 32.027 31.700 0.018 0.000 0.901 102 D N 1.751 122.099 120.400 -0.087 0.000 2.740 102 D HA -0.145 4.494 4.640 -0.000 0.000 0.231 102 D C -1.610 174.506 176.300 -0.307 0.000 1.194 102 D CA 0.365 54.267 54.000 -0.164 0.000 0.673 102 D CB -1.307 39.414 40.800 -0.130 0.000 0.995 102 D HN 0.335 nan 8.370 nan 0.000 0.411 103 P HA -0.138 nan 4.420 nan 0.000 0.222 103 P C 0.831 177.376 177.300 -1.258 0.000 1.147 103 P CA 1.246 63.903 63.100 -0.739 0.000 0.790 103 P CB 0.095 31.255 31.700 -0.900 0.000 0.780 104 Y N -3.793 116.074 120.300 -0.721 0.000 2.432 104 Y HA 0.254 4.804 4.550 -0.000 0.000 0.252 104 Y C 0.967 176.180 175.900 -1.144 0.000 1.097 104 Y CA -0.138 57.366 58.100 -0.994 0.000 1.250 104 Y CB -0.073 38.022 38.460 -0.608 0.000 1.245 104 Y HN -0.256 nan 8.280 nan 0.000 0.522 105 T N 1.544 115.616 114.554 -0.804 0.000 2.771 105 T HA 0.559 4.909 4.350 -0.000 0.000 0.281 105 T C -0.709 173.623 174.700 -0.615 0.000 0.982 105 T CA -0.283 61.517 62.100 -0.501 0.000 0.978 105 T CB 0.132 68.902 68.868 -0.163 0.000 0.930 105 T HN -0.032 nan 8.240 nan 0.000 0.447 106 F N 2.875 122.990 119.950 0.275 0.000 2.846 106 F HA 0.792 5.319 4.527 -0.000 0.000 0.388 106 F C 0.654 176.563 175.800 0.181 0.000 1.259 106 F CA -1.344 56.792 58.000 0.227 0.000 1.118 106 F CB 1.062 40.250 39.000 0.314 0.000 1.512 106 F HN 0.343 nan 8.300 nan 0.000 0.502 107 R N -0.471 120.259 120.500 0.382 0.000 2.739 107 R HA 0.563 4.902 4.340 -0.000 0.000 0.271 107 R C -1.450 174.936 176.300 0.145 0.000 1.010 107 R CA -0.924 55.302 56.100 0.211 0.000 0.897 107 R CB 2.067 32.461 30.300 0.156 0.000 1.236 107 R HN 0.386 nan 8.270 nan 0.000 0.466 108 I N 2.619 123.251 120.570 0.103 0.000 2.815 108 I HA -0.192 3.978 4.170 -0.000 0.000 0.291 108 I C 0.601 176.753 176.117 0.059 0.000 1.209 108 I CA 0.677 62.003 61.300 0.043 0.000 1.431 108 I CB 0.121 38.145 38.000 0.040 0.000 1.351 108 I HN 0.750 nan 8.210 nan 0.000 0.585 109 N N 2.129 120.854 118.700 0.042 0.000 2.863 109 N HA -0.172 4.568 4.740 -0.000 0.000 0.245 109 N C -0.385 175.181 175.510 0.094 0.000 1.001 109 N CA 0.886 53.977 53.050 0.069 0.000 0.901 109 N CB -0.914 37.615 38.487 0.070 0.000 1.124 109 N HN 0.638 nan 8.380 nan 0.000 0.582 110 D N 0.905 121.367 120.400 0.102 0.000 2.348 110 D HA 0.246 4.886 4.640 -0.000 0.000 0.253 110 D C 0.376 176.766 176.300 0.150 0.000 1.161 110 D CA -0.092 53.985 54.000 0.127 0.000 0.876 110 D CB 0.511 41.411 40.800 0.166 0.000 1.160 110 D HN 0.063 nan 8.370 nan 0.000 0.459 111 I N 3.571 124.223 120.570 0.137 0.000 2.322 111 I HA 0.064 4.234 4.170 -0.000 0.000 0.292 111 I C -0.171 176.015 176.117 0.115 0.000 1.060 111 I CA -0.279 61.114 61.300 0.155 0.000 1.309 111 I CB 0.875 38.961 38.000 0.144 0.000 1.415 111 I HN 0.038 nan 8.210 nan 0.000 0.492 112 V N 7.439 127.435 119.914 0.136 0.000 2.483 112 V HA 0.468 4.587 4.120 -0.000 0.000 0.295 112 V C 0.113 176.209 176.094 0.003 0.000 1.035 112 V CA -0.889 61.414 62.300 0.006 0.000 0.896 112 V CB 1.844 33.567 31.823 -0.167 0.000 0.986 112 V HN 0.307 nan 8.190 nan 0.000 0.447 113 V N 3.197 123.079 119.914 -0.054 0.000 2.567 113 V HA 0.488 4.608 4.120 -0.000 0.000 0.289 113 V C 0.080 176.113 176.094 -0.101 0.000 1.049 113 V CA -0.087 62.157 62.300 -0.093 0.000 0.969 113 V CB 1.476 33.169 31.823 -0.216 0.000 0.995 113 V HN 1.065 nan 8.190 nan 0.000 0.471 114 C N 2.781 122.045 119.300 -0.059 0.000 3.154 114 C HA 0.561 5.021 4.460 -0.000 0.000 0.312 114 C C 0.679 175.626 174.990 -0.071 0.000 1.349 114 C CA -0.850 58.117 59.018 -0.084 0.000 1.518 114 C CB 1.447 29.141 27.740 -0.076 0.000 1.934 114 C HN 1.029 nan 8.230 nan 0.000 0.462 115 N N 0.403 119.036 118.700 -0.111 0.000 2.758 115 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 115 N C 0.567 176.074 175.510 -0.005 0.000 1.076 115 N CA 1.070 54.090 53.050 -0.049 0.000 0.696 115 N CB -0.931 37.575 38.487 0.032 0.000 0.979 115 N HN 0.931 nan 8.380 nan 0.000 0.550 116 S N -2.553 113.026 115.700 -0.201 0.000 2.632 116 S HA 0.725 5.195 4.470 -0.000 0.000 0.237 116 S C 0.408 174.885 174.600 -0.205 0.000 1.037 116 S CA 0.413 58.456 58.200 -0.261 0.000 1.009 116 S CB 0.971 63.545 63.200 -1.043 0.000 0.974 116 S HN 0.856 nan 8.310 nan 0.000 0.544 117 A N 1.252 123.882 122.820 -0.317 0.000 2.599 117 A HA 0.785 5.104 4.320 -0.000 0.000 0.290 117 A C -2.660 174.738 177.584 -0.309 0.000 1.101 117 A CA -1.445 50.375 52.037 -0.362 0.000 0.674 117 A CB 0.131 18.675 19.000 -0.760 0.000 1.277 117 A HN -0.027 nan 8.150 nan 0.000 0.419 118 P HA -0.180 nan 4.420 nan 0.000 0.217 118 P C 0.529 177.875 177.300 0.077 0.000 1.148 118 P CA 2.046 65.169 63.100 0.038 0.000 0.834 118 P CB -0.187 31.602 31.700 0.150 0.000 0.783 119 Y N -3.003 117.342 120.300 0.075 0.000 2.495 119 Y HA 0.351 4.901 4.550 -0.000 0.000 0.293 119 Y C 1.010 176.983 175.900 0.123 0.000 1.186 119 Y CA -0.396 57.786 58.100 0.138 0.000 1.266 119 Y CB -1.613 36.986 38.460 0.233 0.000 1.101 119 Y HN -0.006 nan 8.280 nan 0.000 0.517 120 N N 0.164 118.719 118.700 -0.242 0.000 2.325 120 N HA 0.263 5.002 4.740 -0.000 0.000 0.220 120 N C 0.337 175.730 175.510 -0.196 0.000 1.176 120 N CA 0.110 53.013 53.050 -0.244 0.000 0.861 120 N CB 0.283 38.571 38.487 -0.333 0.000 1.230 120 N HN 0.201 nan 8.380 nan 0.000 0.479 121 A N 1.488 124.220 122.820 -0.146 0.000 2.581 121 A HA -0.018 4.302 4.320 -0.000 0.000 0.257 121 A C 1.061 178.578 177.584 -0.112 0.000 1.022 121 A CA 1.130 53.110 52.037 -0.094 0.000 0.812 121 A CB -0.317 18.649 19.000 -0.055 0.000 0.918 121 A HN 0.476 nan 8.150 nan 0.000 0.516 122 T N -1.473 113.023 114.554 -0.098 0.000 3.092 122 T HA 0.339 4.689 4.350 -0.000 0.000 0.273 122 T C 0.086 174.743 174.700 -0.072 0.000 0.898 122 T CA 0.468 62.500 62.100 -0.112 0.000 0.868 122 T CB 0.384 69.156 68.868 -0.160 0.000 1.228 122 T HN 0.666 nan 8.240 nan 0.000 0.555 123 E N 2.549 122.722 120.200 -0.046 0.000 2.705 123 E HA 0.180 4.529 4.350 -0.000 0.000 0.373 123 E C -0.622 175.967 176.600 -0.019 0.000 1.071 123 E CA 0.048 56.428 56.400 -0.033 0.000 0.790 123 E CB 1.105 30.785 29.700 -0.034 0.000 1.478 123 E HN 0.545 nan 8.360 nan 0.000 0.391 124 S N -0.473 115.217 115.700 -0.018 0.000 2.554 124 S HA 0.318 4.788 4.470 -0.000 0.000 0.290 124 S C 1.255 175.849 174.600 -0.010 0.000 1.309 124 S CA 1.003 59.198 58.200 -0.009 0.000 1.047 124 S CB 1.130 64.325 63.200 -0.010 0.000 0.828 124 S HN 0.912 nan 8.310 nan 0.000 0.509 125 G N 1.059 109.855 108.800 -0.008 0.000 2.254 125 G HA2 0.068 4.028 3.960 -0.000 0.000 0.225 125 G HA3 0.068 4.028 3.960 -0.000 0.000 0.225 125 G C 0.180 175.069 174.900 -0.018 0.000 1.003 125 G CA -0.034 45.057 45.100 -0.015 0.000 0.622 125 G HN 1.740 nan 8.290 nan 0.000 0.507 126 A N 0.397 123.212 122.820 -0.009 0.000 2.294 126 A HA 0.902 5.222 4.320 -0.000 0.000 0.330 126 A C 1.020 178.607 177.584 0.006 0.000 1.133 126 A CA 0.822 52.855 52.037 -0.007 0.000 0.836 126 A CB 0.988 19.990 19.000 0.003 0.000 1.190 126 A HN 1.658 nan 8.150 nan 0.000 0.492 127 G N -0.483 108.308 108.800 -0.015 0.000 2.489 127 G HA2 0.410 4.370 3.960 -0.000 0.000 0.271 127 G HA3 0.410 4.370 3.960 -0.000 0.000 0.271 127 G C -0.444 174.530 174.900 0.123 0.000 1.427 127 G CA -0.694 44.387 45.100 -0.031 0.000 1.057 127 G HN 0.613 nan 8.290 nan 0.000 0.532 128 W N -0.155 121.109 121.300 -0.061 0.000 2.193 128 W HA 0.423 5.083 4.660 -0.000 0.000 0.338 128 W C 0.134 176.578 176.519 -0.126 0.000 1.310 128 W CA -0.469 56.829 57.345 -0.079 0.000 1.243 128 W CB -0.467 28.948 29.460 -0.075 0.000 1.165 128 W HN 0.055 nan 8.180 nan 0.000 0.566 129 L N 3.128 124.414 121.223 0.104 0.000 2.329 129 L HA 0.582 4.922 4.340 -0.000 0.000 0.279 129 L C -0.267 176.462 176.870 -0.235 0.000 1.014 129 L CA -1.228 53.568 54.840 -0.073 0.000 0.814 129 L CB 1.417 43.514 42.059 0.062 0.000 1.257 129 L HN -0.080 nan 8.230 nan 0.000 0.424 130 V N 2.612 122.171 119.914 -0.592 0.000 2.459 130 V HA 0.475 4.595 4.120 -0.000 0.000 0.295 130 V C -0.934 174.859 176.094 -0.502 0.000 1.029 130 V CA -0.593 61.423 62.300 -0.473 0.000 0.874 130 V CB 1.537 32.974 31.823 -0.642 0.000 0.985 130 V HN 0.447 nan 8.190 nan 0.000 0.438 131 Y N 2.634 122.924 120.300 -0.016 0.000 2.536 131 Y HA 0.663 5.212 4.550 -0.000 0.000 0.347 131 Y C 0.219 176.286 175.900 0.278 0.000 1.000 131 Y CA -0.857 57.323 58.100 0.133 0.000 1.051 131 Y CB 1.866 40.391 38.460 0.109 0.000 1.259 131 Y HN 0.450 nan 8.280 nan 0.000 0.468 132 R N 1.113 121.899 120.500 0.476 0.000 2.589 132 R HA 0.522 4.862 4.340 -0.000 0.000 0.293 132 R C -1.372 175.122 176.300 0.323 0.000 0.963 132 R CA -0.587 55.725 56.100 0.353 0.000 0.905 132 R CB 1.323 31.749 30.300 0.210 0.000 1.144 132 R HN 0.883 nan 8.270 nan 0.000 0.459 133 C N 6.928 126.276 119.300 0.081 0.000 2.322 133 C HA 0.271 4.731 4.460 -0.000 0.000 0.343 133 C C 1.693 176.588 174.990 -0.158 0.000 1.190 133 C CA -0.582 58.229 59.018 -0.345 0.000 1.704 133 C CB -1.289 26.166 27.740 -0.475 0.000 2.293 133 C HN 0.911 nan 8.230 nan 0.000 0.523 134 L N 2.894 124.028 121.223 -0.148 0.000 2.084 134 L HA 0.214 4.554 4.340 -0.000 0.000 0.202 134 L C 0.887 177.702 176.870 -0.091 0.000 1.074 134 L CA 1.140 55.941 54.840 -0.065 0.000 0.757 134 L CB -0.247 41.803 42.059 -0.015 0.000 0.918 134 L HN 0.594 nan 8.230 nan 0.000 0.444 135 D N -1.319 118.997 120.400 -0.140 0.000 2.523 135 D HA 0.539 5.179 4.640 -0.000 0.000 0.236 135 D C -0.911 175.258 176.300 -0.219 0.000 1.094 135 D CA -0.305 53.612 54.000 -0.140 0.000 0.942 135 D CB 2.726 43.463 40.800 -0.105 0.000 1.447 135 D HN -0.127 nan 8.370 nan 0.000 0.479 136 V N -1.637 118.135 119.914 -0.236 0.000 3.119 136 V HA 0.764 4.883 4.120 -0.000 0.000 0.311 136 V C -2.532 173.362 176.094 -0.335 0.000 1.259 136 V CA -1.915 60.112 62.300 -0.455 0.000 1.067 136 V CB 1.333 32.987 31.823 -0.282 0.000 1.123 136 V HN 0.489 nan 8.190 nan 0.000 0.463 137 P HA 0.196 nan 4.420 nan 0.000 0.271 137 P C -0.455 176.868 177.300 0.037 0.000 1.218 137 P CA 0.208 63.233 63.100 -0.124 0.000 0.780 137 P CB 0.896 32.554 31.700 -0.070 0.000 0.901 138 D N 0.584 120.999 120.400 0.025 0.000 2.251 138 D HA -0.149 4.490 4.640 -0.000 0.000 0.215 138 D C 0.504 176.937 176.300 0.222 0.000 1.047 138 D CA 1.854 55.875 54.000 0.035 0.000 0.920 138 D CB -1.540 39.265 40.800 0.010 0.000 1.186 138 D HN 0.524 nan 8.370 nan 0.000 0.482 139 T N -1.582 113.092 114.554 0.200 0.000 2.934 139 T HA 0.390 4.739 4.350 -0.000 0.000 0.321 139 T C 0.591 175.491 174.700 0.333 0.000 1.080 139 T CA 0.066 62.323 62.100 0.262 0.000 1.132 139 T CB 0.811 69.755 68.868 0.127 0.000 1.039 139 T HN 0.535 nan 8.240 nan 0.000 0.543 140 G N 1.782 110.717 108.800 0.226 0.000 2.368 140 G HA2 0.406 4.365 3.960 -0.000 0.000 0.269 140 G HA3 0.406 4.365 3.960 -0.000 0.000 0.269 140 G C -1.659 172.791 174.900 -0.750 0.000 1.291 140 G CA -0.939 43.978 45.100 -0.305 0.000 0.903 140 G HN 0.785 nan 8.290 nan 0.000 0.483 141 M N 0.050 118.929 119.600 -1.200 0.000 2.456 141 M HA 0.460 4.940 4.480 -0.000 0.000 0.324 141 M C 0.520 176.236 176.300 -0.973 0.000 1.124 141 M CA -1.009 53.798 55.300 -0.822 0.000 0.959 141 M CB 0.702 33.050 32.600 -0.419 0.000 1.692 141 M HN 0.702 nan 8.290 nan 0.000 0.444 142 c N 1.420 119.911 118.600 -0.183 0.000 2.525 142 c HA 0.278 4.848 4.570 -0.000 0.000 0.313 142 c C 1.934 176.097 174.090 0.121 0.000 1.311 142 c CA 0.935 57.442 56.329 0.296 0.000 1.725 142 c CB -1.495 41.312 42.510 0.495 0.000 1.926 142 c HN 1.098 nan 8.230 nan 0.000 0.595 143 S N 0.542 116.235 115.700 -0.011 0.000 2.557 143 S HA -0.310 4.160 4.470 -0.000 0.000 0.240 143 S C 0.230 174.841 174.600 0.019 0.000 1.210 143 S CA 1.970 60.170 58.200 0.000 0.000 2.526 143 S CB -1.914 61.306 63.200 0.033 0.000 1.373 143 S HN 1.157 nan 8.310 nan 0.000 0.497 144 I N -0.842 119.757 120.570 0.048 0.000 2.460 144 I HA 0.747 4.917 4.170 -0.000 0.000 0.298 144 I C 0.758 176.907 176.117 0.052 0.000 0.989 144 I CA -0.462 60.864 61.300 0.042 0.000 1.173 144 I CB 1.452 39.477 38.000 0.042 0.000 1.338 144 I HN 1.353 nan 8.210 nan 0.000 0.456 145 A N 4.842 127.685 122.820 0.038 0.000 5.457 145 A HA -0.254 4.066 4.320 -0.000 0.000 0.283 145 A C 1.079 178.693 177.584 0.049 0.000 2.087 145 A CA 1.940 54.001 52.037 0.040 0.000 0.716 145 A CB -2.343 16.684 19.000 0.044 0.000 1.174 145 A HN 1.674 nan 8.150 nan 0.000 0.356 146 S N -1.824 113.914 115.700 0.065 0.000 4.002 146 S HA 0.625 5.094 4.470 -0.000 0.000 0.167 146 S C 0.439 175.116 174.600 0.129 0.000 0.914 146 S CA 0.524 58.773 58.200 0.082 0.000 1.110 146 S CB -0.661 62.573 63.200 0.057 0.000 1.714 146 S HN 2.211 nan 8.310 nan 0.000 0.858 147 L N 2.941 124.220 121.223 0.093 0.000 3.386 147 L HA -0.107 4.233 4.340 -0.000 0.000 0.594 147 L C -0.446 176.500 176.870 0.126 0.000 1.013 147 L CA 0.519 55.407 54.840 0.080 0.000 1.191 147 L CB -1.701 40.389 42.059 0.053 0.000 1.210 147 L HN 0.909 nan 8.230 nan 0.000 0.684 148 T N -1.664 112.957 114.554 0.112 0.000 2.912 148 T HA 0.823 5.173 4.350 -0.000 0.000 0.299 148 T C -0.480 174.246 174.700 0.044 0.000 1.052 148 T CA -0.034 62.158 62.100 0.154 0.000 0.996 148 T CB 3.341 72.414 68.868 0.341 0.000 1.070 148 T HN 0.584 nan 8.240 nan 0.000 0.465 149 D N 1.091 121.470 120.400 -0.035 0.000 5.473 149 D HA 0.106 4.745 4.640 -0.000 0.000 0.345 149 D C 0.361 176.595 176.300 -0.109 0.000 1.919 149 D CA -0.338 53.637 54.000 -0.042 0.000 1.003 149 D CB -0.303 40.474 40.800 -0.040 0.000 1.827 149 D HN 0.383 nan 8.370 nan 0.000 0.679 150 K N -0.081 120.249 120.400 -0.116 0.000 2.242 150 K HA 0.389 4.709 4.320 -0.000 0.000 0.200 150 K C -0.178 176.306 176.600 -0.193 0.000 1.050 150 K CA 1.088 57.297 56.287 -0.130 0.000 0.981 150 K CB 0.484 32.934 32.500 -0.083 0.000 0.795 150 K HN 0.263 nan 8.250 nan 0.000 0.477 151 D N -1.427 118.854 120.400 -0.198 0.000 2.825 151 D HA -0.022 4.617 4.640 -0.000 0.000 0.294 151 D C 0.350 176.533 176.300 -0.195 0.000 1.651 151 D CA 0.112 53.982 54.000 -0.218 0.000 0.847 151 D CB 0.510 41.223 40.800 -0.145 0.000 1.389 151 D HN -0.056 nan 8.370 nan 0.000 0.426 152 E N 0.389 120.474 120.200 -0.192 0.000 2.160 152 E HA -0.129 4.220 4.350 -0.000 0.000 0.195 152 E C 1.330 177.855 176.600 -0.126 0.000 0.991 152 E CA 1.012 57.338 56.400 -0.123 0.000 0.810 152 E CB 0.051 29.703 29.700 -0.080 0.000 0.742 152 E HN 0.230 nan 8.360 nan 0.000 0.466 153 c N 0.181 118.638 118.600 -0.239 0.000 2.760 153 c HA 0.347 4.917 4.570 -0.000 0.000 0.293 153 c C 0.427 174.395 174.090 -0.203 0.000 1.383 153 c CA -0.560 55.664 56.329 -0.174 0.000 1.771 153 c CB -1.032 41.370 42.510 -0.181 0.000 2.353 153 c HN 0.326 nan 8.230 nan 0.000 0.578 154 L N 0.491 121.596 121.223 -0.197 0.000 3.016 154 L HA 0.285 4.624 4.340 -0.000 0.000 0.267 154 L C 1.685 178.497 176.870 -0.096 0.000 1.182 154 L CA 0.407 55.151 54.840 -0.161 0.000 0.997 154 L CB -0.317 41.618 42.059 -0.205 0.000 1.354 154 L HN 0.175 nan 8.230 nan 0.000 0.569 155 K N 1.111 121.466 120.400 -0.076 0.000 2.323 155 K HA 0.138 4.458 4.320 -0.000 0.000 0.197 155 K C 1.776 178.357 176.600 -0.031 0.000 1.043 155 K CA 0.679 56.937 56.287 -0.049 0.000 0.997 155 K CB 0.441 32.916 32.500 -0.042 0.000 0.807 155 K HN 0.382 nan 8.250 nan 0.000 0.497 156 L N -5.266 115.941 121.223 -0.028 0.000 2.653 156 L HA 0.510 4.850 4.340 -0.000 0.000 0.230 156 L C 0.685 177.552 176.870 -0.005 0.000 1.055 156 L CA 0.163 54.998 54.840 -0.009 0.000 0.880 156 L CB -0.007 42.054 42.059 0.003 0.000 1.195 156 L HN 0.042 nan 8.230 nan 0.000 0.492 157 G N 1.195 109.984 108.800 -0.018 0.000 2.462 157 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.283 157 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.283 157 G C 0.191 175.112 174.900 0.034 0.000 1.043 157 G CA 0.018 45.112 45.100 -0.009 0.000 1.300 157 G HN 0.827 nan 8.290 nan 0.000 0.518 158 G N 0.025 108.864 108.800 0.066 0.000 2.389 158 G HA2 0.622 4.581 3.960 -0.000 0.000 0.328 158 G HA3 0.622 4.581 3.960 -0.000 0.000 0.328 158 G C 0.252 175.244 174.900 0.154 0.000 1.133 158 G CA -0.800 44.359 45.100 0.099 0.000 0.891 158 G HN 0.601 nan 8.290 nan 0.000 0.485 159 K N 1.214 121.690 120.400 0.126 0.000 2.362 159 K HA -0.074 4.245 4.320 -0.000 0.000 0.261 159 K C -0.358 176.360 176.600 0.196 0.000 1.195 159 K CA 0.309 56.676 56.287 0.134 0.000 1.233 159 K CB -0.055 32.496 32.500 0.086 0.000 0.795 159 K HN 0.503 nan 8.250 nan 0.000 0.498 160 W N 5.195 126.498 121.300 0.004 0.000 2.361 160 W HA 0.277 4.937 4.660 -0.000 0.000 0.314 160 W C -1.148 175.369 176.519 -0.002 0.000 1.041 160 W CA -0.676 56.666 57.345 -0.005 0.000 1.241 160 W CB 1.262 30.710 29.460 -0.020 0.000 1.279 160 W HN 0.328 nan 8.180 nan 0.000 0.436 161 T N 8.545 122.792 114.554 -0.511 0.000 2.753 161 T HA 0.284 4.634 4.350 -0.000 0.000 0.297 161 T C -2.276 172.008 174.700 -0.693 0.000 0.981 161 T CA -1.047 60.799 62.100 -0.422 0.000 0.956 161 T CB 1.477 70.185 68.868 -0.266 0.000 0.936 161 T HN 0.168 nan 8.240 nan 0.000 0.463 162 P HA 0.329 nan 4.420 nan 0.000 0.274 162 P C 0.350 177.571 177.300 -0.132 0.000 1.256 162 P CA -0.377 62.606 63.100 -0.194 0.000 0.795 162 P CB 0.739 32.433 31.700 -0.009 0.000 1.038 163 S N -0.064 115.604 115.700 -0.053 0.000 2.346 163 S HA 0.195 4.665 4.470 -0.000 0.000 0.204 163 S C 0.862 175.478 174.600 0.027 0.000 1.008 163 S CA 0.362 58.544 58.200 -0.029 0.000 0.925 163 S CB -0.796 62.397 63.200 -0.012 0.000 0.903 163 S HN 0.649 nan 8.310 nan 0.000 0.537 164 A N 2.368 125.229 122.820 0.070 0.000 2.547 164 A HA 0.243 4.563 4.320 -0.000 0.000 0.233 164 A C 0.493 178.199 177.584 0.203 0.000 1.067 164 A CA 0.331 52.439 52.037 0.118 0.000 0.763 164 A CB 0.040 19.126 19.000 0.142 0.000 1.007 164 A HN 0.454 nan 8.150 nan 0.000 0.506 165 R N 0.360 120.961 120.500 0.168 0.000 2.608 165 R HA 0.471 4.811 4.340 -0.000 0.000 0.255 165 R C 0.090 176.479 176.300 0.149 0.000 1.086 165 R CA -0.487 55.693 56.100 0.133 0.000 1.125 165 R CB 0.901 31.203 30.300 0.004 0.000 1.193 165 R HN 0.658 nan 8.270 nan 0.000 0.553 166 S N 1.277 116.903 115.700 -0.122 0.000 2.414 166 S HA 0.062 4.532 4.470 -0.000 0.000 0.290 166 S C 1.162 175.956 174.600 0.324 0.000 1.160 166 S CA -0.527 57.607 58.200 -0.109 0.000 1.069 166 S CB 0.312 63.602 63.200 0.151 0.000 1.012 166 S HN 0.442 nan 8.310 nan 0.000 0.510 167 M N 3.588 123.353 119.600 0.275 0.000 2.630 167 M HA 0.089 4.569 4.480 -0.000 0.000 0.254 167 M C 1.026 177.516 176.300 0.317 0.000 1.092 167 M CA 0.525 55.975 55.300 0.250 0.000 1.087 167 M CB -1.372 31.317 32.600 0.148 0.000 1.453 167 M HN 0.738 nan 8.290 nan 0.000 0.509 168 T N -0.656 114.113 114.554 0.358 0.000 3.003 168 T HA 0.394 4.744 4.350 -0.000 0.000 0.354 168 T C -3.063 171.265 174.700 -0.620 0.000 1.651 168 T CA -1.102 60.910 62.100 -0.147 0.000 1.103 168 T CB 2.188 70.972 68.868 -0.140 0.000 1.450 168 T HN -0.221 nan 8.240 nan 0.000 0.484 169 P HA 0.357 nan 4.420 nan 0.000 0.275 169 P C -2.463 174.257 177.300 -0.967 0.000 1.228 169 P CA -1.108 61.024 63.100 -1.614 0.000 0.786 169 P CB 0.070 30.890 31.700 -1.467 0.000 0.927 170 P HA 0.156 nan 4.420 nan 0.000 0.277 170 P C -0.876 175.915 177.300 -0.848 0.000 1.240 170 P CA -0.116 62.411 63.100 -0.955 0.000 0.798 170 P CB 0.876 31.773 31.700 -1.338 0.000 0.979 171 E N 0.162 120.077 120.200 -0.476 0.000 2.343 171 E HA 0.610 4.960 4.350 -0.000 0.000 0.270 171 E C 0.003 176.560 176.600 -0.071 0.000 0.895 171 E CA -0.993 55.259 56.400 -0.247 0.000 0.767 171 E CB 1.278 30.861 29.700 -0.194 0.000 1.248 171 E HN 0.685 nan 8.360 nan 0.000 0.440 172 G N 1.767 110.566 108.800 -0.003 0.000 2.642 172 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.231 172 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.231 172 G C -0.113 174.693 174.900 -0.158 0.000 1.338 172 G CA -0.099 44.956 45.100 -0.074 0.000 0.883 172 G HN 0.595 nan 8.290 nan 0.000 0.570 173 R N 1.002 121.315 120.500 -0.311 0.000 2.609 173 R HA 0.446 4.785 4.340 -0.000 0.000 0.326 173 R C 1.508 177.805 176.300 -0.005 0.000 1.090 173 R CA 0.619 56.420 56.100 -0.498 0.000 1.072 173 R CB -0.006 29.940 30.300 -0.591 0.000 1.330 173 R HN 1.929 nan 8.270 nan 0.000 0.572 174 G N 2.243 111.097 108.800 0.091 0.000 2.606 174 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.285 174 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.285 174 G C -0.093 174.858 174.900 0.084 0.000 1.311 174 G CA 0.273 45.450 45.100 0.129 0.000 0.922 174 G HN 0.527 nan 8.290 nan 0.000 0.559 175 D N -0.569 119.885 120.400 0.090 0.000 2.398 175 D HA 0.546 5.186 4.640 -0.000 0.000 0.264 175 D C 1.856 178.196 176.300 0.067 0.000 1.263 175 D CA 0.744 54.782 54.000 0.064 0.000 1.037 175 D CB -0.260 40.575 40.800 0.058 0.000 1.101 175 D HN 1.281 nan 8.370 nan 0.000 0.551 176 A N -0.735 122.115 122.820 0.051 0.000 2.093 176 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 176 A C 1.500 179.115 177.584 0.052 0.000 1.162 176 A CA 1.574 53.639 52.037 0.048 0.000 0.655 176 A CB -0.672 18.349 19.000 0.034 0.000 0.805 176 A HN 0.635 nan 8.150 nan 0.000 0.461 177 E N -1.597 118.639 120.200 0.060 0.000 2.558 177 E HA 0.331 4.681 4.350 -0.000 0.000 0.205 177 E C 0.853 177.516 176.600 0.105 0.000 1.006 177 E CA 0.113 56.550 56.400 0.062 0.000 0.961 177 E CB 0.026 29.753 29.700 0.045 0.000 1.044 177 E HN 0.671 nan 8.360 nan 0.000 0.465 178 G N 3.059 111.944 108.800 0.141 0.000 2.203 178 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.263 178 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.263 178 G C 0.504 175.549 174.900 0.241 0.000 1.012 178 G CA 0.980 46.216 45.100 0.227 0.000 0.749 178 G HN 0.383 nan 8.290 nan 0.000 0.512 179 T N -1.147 113.511 114.554 0.173 0.000 2.832 179 T HA 0.676 5.026 4.350 -0.000 0.000 0.296 179 T C 0.203 175.008 174.700 0.175 0.000 0.968 179 T CA -0.552 61.651 62.100 0.171 0.000 1.107 179 T CB 1.706 70.642 68.868 0.114 0.000 0.916 179 T HN 0.569 nan 8.240 nan 0.000 0.517 180 I N 2.393 123.095 120.570 0.220 0.000 2.533 180 I HA 0.353 4.522 4.170 -0.000 0.000 0.290 180 I C -0.183 176.067 176.117 0.222 0.000 1.056 180 I CA -0.895 60.520 61.300 0.192 0.000 1.057 180 I CB 2.448 40.551 38.000 0.172 0.000 1.240 180 I HN 0.684 nan 8.210 nan 0.000 0.423 181 E N 6.411 126.707 120.200 0.161 0.000 2.376 181 E HA 0.251 4.601 4.350 -0.000 0.000 0.236 181 E C -1.883 174.810 176.600 0.155 0.000 0.962 181 E CA -1.426 55.074 56.400 0.165 0.000 0.768 181 E CB 1.022 30.789 29.700 0.111 0.000 1.236 181 E HN 0.418 nan 8.360 nan 0.000 0.431 182 P HA -0.156 nan 4.420 nan 0.000 0.218 182 P C 0.982 178.365 177.300 0.138 0.000 1.146 182 P CA 1.496 64.686 63.100 0.151 0.000 0.813 182 P CB 0.263 32.095 31.700 0.220 0.000 0.778 183 G N -0.326 108.577 108.800 0.171 0.000 2.254 183 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.225 183 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.225 183 G C 0.482 175.486 174.900 0.174 0.000 1.003 183 G CA 0.325 45.508 45.100 0.139 0.000 0.622 183 G HN 0.494 nan 8.290 nan 0.000 0.507 184 D N 0.648 121.193 120.400 0.241 0.000 2.348 184 D HA 0.408 5.047 4.640 -0.000 0.000 0.248 184 D C 1.739 178.276 176.300 0.395 0.000 1.142 184 D CA 0.848 55.025 54.000 0.294 0.000 0.904 184 D CB -0.654 40.334 40.800 0.314 0.000 0.901 184 D HN 1.693 nan 8.370 nan 0.000 0.523 185 G N -1.344 107.629 108.800 0.288 0.000 2.136 185 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.242 185 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.242 185 G C -0.328 174.639 174.900 0.111 0.000 0.989 185 G CA 0.125 45.331 45.100 0.177 0.000 0.682 185 G HN 0.387 nan 8.290 nan 0.000 0.522 186 Y N -1.430 118.948 120.300 0.129 0.000 2.650 186 Y HA 0.728 5.278 4.550 -0.001 0.000 0.331 186 Y C 0.433 176.328 175.900 -0.009 0.000 1.082 186 Y CA -1.034 57.100 58.100 0.056 0.000 1.171 186 Y CB 2.339 40.925 38.460 0.210 0.000 1.326 186 Y HN 0.279 nan 8.280 nan 0.000 0.513 187 V N -0.043 119.818 119.914 -0.088 0.000 2.777 187 V HA 0.386 4.505 4.120 -0.000 0.000 0.306 187 V C -1.681 174.239 176.094 -0.290 0.000 1.112 187 V CA -1.309 60.954 62.300 -0.061 0.000 0.917 187 V CB 1.332 33.136 31.823 -0.032 0.000 1.018 187 V HN 0.717 nan 8.190 nan 0.000 0.426 188 W N 0.824 122.211 121.300 0.146 0.000 2.962 188 W HA 0.749 5.409 4.660 -0.001 0.000 0.341 188 W C -0.208 176.428 176.519 0.196 0.000 1.155 188 W CA -0.547 56.895 57.345 0.162 0.000 1.165 188 W CB 1.596 31.118 29.460 0.103 0.000 1.435 188 W HN 0.585 nan 8.180 nan 0.000 0.546 189 E N 1.529 122.030 120.200 0.502 0.000 2.191 189 E HA 0.169 4.519 4.350 -0.000 0.000 0.263 189 E C -1.608 175.258 176.600 0.443 0.000 0.881 189 E CA -1.046 55.581 56.400 0.378 0.000 0.757 189 E CB 1.246 31.084 29.700 0.230 0.000 1.147 189 E HN 0.503 nan 8.360 nan 0.000 0.414 190 Y N 6.031 126.519 120.300 0.314 0.000 2.537 190 Y HA 0.084 4.634 4.550 -0.001 0.000 0.339 190 Y C 0.064 175.965 175.900 0.001 0.000 1.066 190 Y CA 0.270 58.408 58.100 0.064 0.000 1.357 190 Y CB 0.394 38.897 38.460 0.072 0.000 1.175 190 Y HN 0.626 nan 8.280 nan 0.000 0.525 191 L N 6.412 127.161 121.223 -0.791 0.000 2.187 191 L HA 0.205 4.544 4.340 -0.000 0.000 0.197 191 L C -0.120 176.453 176.870 -0.495 0.000 1.090 191 L CA 0.486 55.081 54.840 -0.409 0.000 0.781 191 L CB -0.190 41.942 42.059 0.121 0.000 0.956 191 L HN 0.699 nan 8.230 nan 0.000 0.463 192 F N -2.249 117.166 119.950 -0.892 0.000 3.122 192 F HA 0.490 5.017 4.527 -0.000 0.000 0.325 192 F C -1.132 174.664 175.800 -0.007 0.000 1.162 192 F CA -1.259 56.553 58.000 -0.313 0.000 0.876 192 F CB 1.536 40.592 39.000 0.093 0.000 1.429 192 F HN -0.206 nan 8.300 nan 0.000 0.484 193 E N 1.595 121.941 120.200 0.244 0.000 2.218 193 E HA 0.536 4.885 4.350 -0.000 0.000 0.263 193 E C -1.587 175.148 176.600 0.225 0.000 0.879 193 E CA -0.742 55.730 56.400 0.120 0.000 0.762 193 E CB 1.753 31.557 29.700 0.173 0.000 1.166 193 E HN 0.665 nan 8.360 nan 0.000 0.415 194 I N 5.869 126.497 120.570 0.095 0.000 2.441 194 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 194 I C -2.083 173.900 176.117 -0.223 0.000 1.049 194 I CA -2.077 59.268 61.300 0.075 0.000 1.381 194 I CB 0.981 39.021 38.000 0.066 0.000 1.409 194 I HN 0.405 nan 8.210 nan 0.000 0.523 195 P HA 0.185 nan 4.420 nan 0.000 0.280 195 P C -2.103 174.970 177.300 -0.378 0.000 1.244 195 P CA -1.312 61.534 63.100 -0.424 0.000 0.784 195 P CB 0.510 31.862 31.700 -0.580 0.000 0.913 196 P HA -0.309 nan 4.420 nan 0.000 0.218 196 P C 1.087 178.226 177.300 -0.267 0.000 1.165 196 P CA 1.920 64.844 63.100 -0.292 0.000 0.922 196 P CB -0.238 31.349 31.700 -0.189 0.000 0.794 197 D N -0.864 119.411 120.400 -0.208 0.000 2.123 197 D HA -0.125 4.514 4.640 -0.000 0.000 0.196 197 D C 1.856 178.061 176.300 -0.158 0.000 0.992 197 D CA 1.208 55.116 54.000 -0.153 0.000 0.833 197 D CB -1.403 39.324 40.800 -0.120 0.000 0.954 197 D HN 0.068 nan 8.370 nan 0.000 0.455 198 V N 0.658 120.448 119.914 -0.207 0.000 2.343 198 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 198 V C 2.820 178.799 176.094 -0.192 0.000 1.051 198 V CA 1.831 64.042 62.300 -0.148 0.000 1.036 198 V CB -0.709 31.032 31.823 -0.138 0.000 0.654 198 V HN 0.219 nan 8.190 nan 0.000 0.451 199 S N -0.186 115.278 115.700 -0.394 0.000 2.359 199 S HA -0.142 4.327 4.470 -0.000 0.000 0.224 199 S C 1.850 176.258 174.600 -0.320 0.000 1.035 199 S CA 1.871 59.671 58.200 -0.666 0.000 1.018 199 S CB -0.317 62.093 63.200 -1.317 0.000 0.876 199 S HN 0.510 nan 8.310 nan 0.000 0.448 200 I N 1.546 121.982 120.570 -0.223 0.000 2.163 200 I HA -0.203 3.966 4.170 -0.000 0.000 0.240 200 I C 2.009 178.116 176.117 -0.017 0.000 1.081 200 I CA 1.334 62.586 61.300 -0.080 0.000 1.353 200 I CB -0.513 37.444 38.000 -0.072 0.000 1.054 200 I HN 0.341 nan 8.210 nan 0.000 0.407 201 N N 0.001 118.687 118.700 -0.024 0.000 2.220 201 N HA -0.037 4.703 4.740 -0.000 0.000 0.182 201 N C 1.860 177.397 175.510 0.045 0.000 1.023 201 N CA 0.541 53.610 53.050 0.031 0.000 0.856 201 N CB 0.161 38.668 38.487 0.033 0.000 0.997 201 N HN 0.210 nan 8.380 nan 0.000 0.429 202 R N 0.340 120.852 120.500 0.020 0.000 2.175 202 R HA 0.220 4.559 4.340 -0.000 0.000 0.202 202 R C 0.861 177.198 176.300 0.062 0.000 1.018 202 R CA 0.128 56.249 56.100 0.035 0.000 1.029 202 R CB -0.650 29.668 30.300 0.031 0.000 0.959 202 R HN 0.192 nan 8.270 nan 0.000 0.480 203 C N 1.340 120.680 119.300 0.067 0.000 2.553 203 C HA 0.521 4.981 4.460 -0.000 0.000 0.345 203 C C 1.419 176.534 174.990 0.208 0.000 1.369 203 C CA -0.267 58.853 59.018 0.170 0.000 2.447 203 C CB 1.188 29.063 27.740 0.225 0.000 2.358 203 C HN 0.607 nan 8.230 nan 0.000 0.676 204 T N -1.714 112.999 114.554 0.266 0.000 2.647 204 T HA 0.283 4.633 4.350 -0.000 0.000 0.295 204 T C 0.598 175.418 174.700 0.200 0.000 1.126 204 T CA -0.312 61.920 62.100 0.221 0.000 1.040 204 T CB 0.738 69.725 68.868 0.197 0.000 1.472 204 T HN 0.728 nan 8.240 nan 0.000 0.500 205 N N 0.205 118.988 118.700 0.139 0.000 2.354 205 N HA -0.082 4.657 4.740 -0.000 0.000 0.179 205 N C 1.035 176.514 175.510 -0.052 0.000 1.021 205 N CA 0.780 53.879 53.050 0.083 0.000 0.887 205 N CB -0.110 38.458 38.487 0.135 0.000 0.974 205 N HN 0.603 nan 8.380 nan 0.000 0.437 206 E N -0.293 119.870 120.200 -0.062 0.000 2.140 206 E HA 0.061 4.411 4.350 -0.000 0.000 0.191 206 E C -0.107 176.255 176.600 -0.396 0.000 0.973 206 E CA 0.683 56.910 56.400 -0.288 0.000 0.829 206 E CB 0.120 29.665 29.700 -0.259 0.000 0.781 206 E HN 0.382 nan 8.360 nan 0.000 0.466 207 Y N -0.634 119.690 120.300 0.041 0.000 2.581 207 Y HA 0.416 4.966 4.550 -0.000 0.000 0.345 207 Y C 0.314 176.285 175.900 0.119 0.000 1.036 207 Y CA -1.209 56.925 58.100 0.056 0.000 1.042 207 Y CB 1.520 40.005 38.460 0.041 0.000 1.289 207 Y HN -0.173 nan 8.280 nan 0.000 0.471 208 I N -1.618 119.151 120.570 0.330 0.000 3.170 208 I HA 0.900 5.070 4.170 -0.000 0.000 0.312 208 I C -1.426 174.810 176.117 0.198 0.000 1.085 208 I CA -1.318 60.172 61.300 0.316 0.000 0.999 208 I CB 1.915 40.136 38.000 0.368 0.000 1.233 208 I HN 0.240 nan 8.210 nan 0.000 0.467 209 V N 2.639 122.666 119.914 0.189 0.000 2.547 209 V HA 0.482 4.601 4.120 -0.000 0.000 0.299 209 V C -0.154 175.948 176.094 0.014 0.000 1.040 209 V CA -0.644 61.682 62.300 0.044 0.000 0.913 209 V CB 1.653 33.508 31.823 0.052 0.000 0.992 209 V HN 0.529 nan 8.190 nan 0.000 0.449 210 V N 6.149 125.876 119.914 -0.312 0.000 2.378 210 V HA 0.394 4.514 4.120 -0.000 0.000 0.288 210 V C -2.090 173.455 176.094 -0.914 0.000 1.016 210 V CA -1.736 60.226 62.300 -0.563 0.000 0.840 210 V CB 1.741 33.243 31.823 -0.535 0.000 0.994 210 V HN 0.764 nan 8.190 nan 0.000 0.431 211 P HA 0.033 nan 4.420 nan 0.000 0.271 211 P C -0.797 175.928 177.300 -0.958 0.000 1.233 211 P CA -0.226 62.071 63.100 -1.340 0.000 0.789 211 P CB 0.817 31.231 31.700 -2.143 0.000 0.951 212 W N 0.754 121.670 121.300 -0.640 0.000 2.283 212 W HA 0.271 4.931 4.660 -0.000 0.000 0.341 212 W C -1.256 175.033 176.519 -0.383 0.000 1.206 212 W CA -1.870 55.183 57.345 -0.487 0.000 1.294 212 W CB -0.647 28.539 29.460 -0.458 0.000 1.154 212 W HN 0.398 nan 8.180 nan 0.000 0.613 213 P HA -0.311 nan 4.420 nan 0.000 0.217 213 P C 1.412 178.632 177.300 -0.134 0.000 1.158 213 P CA 1.984 65.088 63.100 0.007 0.000 0.887 213 P CB 0.325 32.101 31.700 0.125 0.000 0.792 214 E N 0.236 120.395 120.200 -0.068 0.000 2.012 214 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 214 E C 1.991 178.493 176.600 -0.164 0.000 1.007 214 E CA 1.874 58.200 56.400 -0.124 0.000 0.816 214 E CB -0.857 28.818 29.700 -0.041 0.000 0.762 214 E HN 0.403 nan 8.360 nan 0.000 0.451 215 E N -0.025 120.126 120.200 -0.081 0.000 2.267 215 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 215 E C 2.110 178.613 176.600 -0.162 0.000 0.998 215 E CA 0.986 57.348 56.400 -0.065 0.000 0.830 215 E CB -0.321 29.389 29.700 0.016 0.000 0.751 215 E HN 0.236 nan 8.360 nan 0.000 0.491 216 L N 1.867 122.886 121.223 -0.340 0.000 2.023 216 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 216 L C 2.508 179.179 176.870 -0.331 0.000 1.073 216 L CA 1.960 56.582 54.840 -0.364 0.000 0.745 216 L CB -0.444 41.346 42.059 -0.448 0.000 0.900 216 L HN 0.029 nan 8.230 nan 0.000 0.435 217 K N -0.597 119.279 120.400 -0.873 0.000 2.209 217 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 217 K C 1.701 178.013 176.600 -0.479 0.000 1.048 217 K CA 1.644 57.126 56.287 -1.340 0.000 0.940 217 K CB -0.030 31.474 32.500 -1.661 0.000 0.729 217 K HN 0.513 nan 8.250 nan 0.000 0.451 218 E N -0.239 119.798 120.200 -0.272 0.000 2.122 218 E HA -0.083 4.266 4.350 -0.000 0.000 0.190 218 E C 0.145 176.729 176.600 -0.025 0.000 0.977 218 E CA 0.581 56.909 56.400 -0.119 0.000 0.820 218 E CB 0.273 29.927 29.700 -0.076 0.000 0.770 218 E HN 0.166 nan 8.360 nan 0.000 0.462 219 D N -0.562 119.867 120.400 0.047 0.000 2.513 219 D HA 0.142 4.782 4.640 -0.000 0.000 0.295 219 D C -2.183 174.262 176.300 0.241 0.000 1.202 219 D CA -2.190 51.885 54.000 0.125 0.000 0.849 219 D CB 0.959 41.840 40.800 0.135 0.000 1.116 219 D HN -0.199 nan 8.370 nan 0.000 0.502 220 P HA -0.168 nan 4.420 nan 0.000 0.214 220 P C 1.621 179.116 177.300 0.326 0.000 1.163 220 P CA 1.966 65.264 63.100 0.330 0.000 0.889 220 P CB 0.037 31.912 31.700 0.292 0.000 0.790 221 T N -1.803 112.870 114.554 0.198 0.000 2.803 221 T HA -0.228 4.121 4.350 -0.000 0.000 0.269 221 T C 1.949 176.715 174.700 0.111 0.000 1.052 221 T CA 1.355 63.541 62.100 0.144 0.000 1.136 221 T CB -0.810 68.104 68.868 0.077 0.000 0.864 221 T HN 0.022 nan 8.240 nan 0.000 0.467 222 R N -0.338 120.206 120.500 0.074 0.000 2.105 222 R HA -0.075 4.265 4.340 -0.000 0.000 0.239 222 R C 1.103 177.270 176.300 -0.221 0.000 1.135 222 R CA 1.653 57.680 56.100 -0.121 0.000 0.967 222 R CB -0.332 29.843 30.300 -0.208 0.000 0.861 222 R HN 0.620 nan 8.270 nan 0.000 0.442 223 W N -0.112 121.268 121.300 0.133 0.000 3.223 223 W HA 0.415 5.075 4.660 -0.001 0.000 0.389 223 W C 0.719 177.423 176.519 0.309 0.000 1.118 223 W CA 0.099 57.569 57.345 0.208 0.000 1.902 223 W CB 0.436 30.000 29.460 0.172 0.000 1.094 223 W HN 0.283 nan 8.180 nan 0.000 0.666 224 G N 0.797 109.831 108.800 0.391 0.000 2.305 224 G HA2 -0.416 3.543 3.960 -0.000 0.000 0.287 224 G HA3 -0.416 3.543 3.960 -0.000 0.000 0.287 224 G C 0.161 175.357 174.900 0.493 0.000 1.036 224 G CA 0.750 46.082 45.100 0.387 0.000 0.887 224 G HN 0.513 nan 8.290 nan 0.000 0.505 225 Y N 0.055 120.545 120.300 0.317 0.000 2.444 225 Y HA 0.134 4.683 4.550 -0.000 0.000 0.249 225 Y C 2.423 178.440 175.900 0.195 0.000 1.134 225 Y CA 0.783 59.041 58.100 0.264 0.000 1.261 225 Y CB 0.347 38.959 38.460 0.254 0.000 1.143 225 Y HN 0.463 nan 8.280 nan 0.000 0.523 226 E N -0.276 120.070 120.200 0.243 0.000 2.023 226 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 226 E C 0.847 177.484 176.600 0.061 0.000 1.003 226 E CA 1.867 58.345 56.400 0.130 0.000 0.809 226 E CB -0.652 29.114 29.700 0.110 0.000 0.755 226 E HN 0.336 nan 8.360 nan 0.000 0.449 227 D N 1.877 122.320 120.400 0.073 0.000 2.411 227 D HA -0.084 4.556 4.640 -0.000 0.000 0.226 227 D C 0.537 176.867 176.300 0.051 0.000 0.988 227 D CA 0.374 54.408 54.000 0.058 0.000 0.938 227 D CB -0.537 40.291 40.800 0.046 0.000 0.883 227 D HN 0.288 nan 8.370 nan 0.000 0.525 228 N N 0.953 119.644 118.700 -0.015 0.000 2.520 228 N HA 0.001 4.740 4.740 -0.000 0.000 0.273 228 N C 0.472 176.050 175.510 0.114 0.000 1.155 228 N CA 0.019 53.013 53.050 -0.093 0.000 0.967 228 N CB 1.182 39.329 38.487 -0.567 0.000 1.092 228 N HN 0.058 nan 8.380 nan 0.000 0.457 229 L N 1.871 123.166 121.223 0.121 0.000 2.701 229 L HA 0.052 4.392 4.340 -0.000 0.000 0.238 229 L C 2.032 178.854 176.870 -0.081 0.000 1.106 229 L CA 0.248 55.186 54.840 0.164 0.000 0.898 229 L CB -0.114 41.978 42.059 0.055 0.000 1.188 229 L HN 0.682 nan 8.230 nan 0.000 0.508 230 T N -2.147 112.375 114.554 -0.054 0.000 3.228 230 T HA -0.141 4.209 4.350 -0.000 0.000 0.261 230 T C 1.452 176.093 174.700 -0.098 0.000 1.171 230 T CA 0.183 62.226 62.100 -0.094 0.000 1.056 230 T CB -0.443 68.402 68.868 -0.038 0.000 0.938 230 T HN 0.625 nan 8.240 nan 0.000 0.539 231 W N 0.965 122.160 121.300 -0.174 0.000 2.658 231 W HA 0.123 4.783 4.660 -0.001 0.000 0.263 231 W C 1.130 177.557 176.519 -0.154 0.000 1.274 231 W CA 0.150 57.333 57.345 -0.271 0.000 1.343 231 W CB -0.581 28.570 29.460 -0.516 0.000 1.106 231 W HN 0.362 nan 8.180 nan 0.000 0.615 232 Q N 1.168 120.167 119.800 -1.334 0.000 2.488 232 Q HA -0.135 4.205 4.340 -0.000 0.000 0.211 232 Q C 2.128 177.807 176.000 -0.535 0.000 0.967 232 Q CA 1.683 56.739 55.803 -1.243 0.000 0.926 232 Q CB 0.018 28.113 28.738 -1.072 0.000 0.992 232 Q HN 0.632 nan 8.270 nan 0.000 0.506 233 Q N -0.063 119.526 119.800 -0.353 0.000 2.618 233 Q HA -0.038 4.302 4.340 -0.000 0.000 0.209 233 Q C 1.163 177.095 176.000 -0.114 0.000 0.797 233 Q CA 0.587 56.275 55.803 -0.192 0.000 0.888 233 Q CB -0.303 28.344 28.738 -0.152 0.000 1.244 233 Q HN 0.204 nan 8.270 nan 0.000 0.626 234 D N 1.481 121.836 120.400 -0.074 0.000 2.347 234 D HA -0.105 4.535 4.640 -0.000 0.000 0.215 234 D C -0.198 176.123 176.300 0.036 0.000 0.976 234 D CA 0.973 54.961 54.000 -0.020 0.000 0.884 234 D CB -0.334 40.485 40.800 0.031 0.000 0.915 234 D HN 0.407 nan 8.370 nan 0.000 0.526 235 D N -0.941 119.488 120.400 0.049 0.000 2.737 235 D HA -0.288 4.352 4.640 -0.000 0.000 0.238 235 D C -0.727 175.763 176.300 0.317 0.000 1.157 235 D CA 0.484 54.600 54.000 0.193 0.000 0.694 235 D CB -1.772 39.157 40.800 0.215 0.000 1.021 235 D HN 0.247 nan 8.370 nan 0.000 0.420 236 F N -2.806 117.288 119.950 0.239 0.000 2.988 236 F HA -0.198 4.329 4.527 -0.000 0.000 0.287 236 F C 1.806 177.617 175.800 0.019 0.000 0.781 236 F CA 0.719 58.747 58.000 0.046 0.000 1.221 236 F CB -1.695 37.273 39.000 -0.053 0.000 1.392 236 F HN 0.352 nan 8.300 nan 0.000 0.425 237 G N 0.085 109.011 108.800 0.209 0.000 3.340 237 G HA2 0.186 4.146 3.960 -0.000 0.000 0.240 237 G HA3 0.186 4.146 3.960 -0.000 0.000 0.240 237 G C 1.288 176.327 174.900 0.230 0.000 1.327 237 G CA 0.332 45.615 45.100 0.304 0.000 1.170 237 G HN 0.373 nan 8.290 nan 0.000 0.520 238 L N 1.643 122.898 121.223 0.053 0.000 1.997 238 L HA -0.197 4.142 4.340 -0.000 0.000 0.216 238 L C 2.802 179.610 176.870 -0.103 0.000 1.074 238 L CA 2.249 57.063 54.840 -0.044 0.000 0.763 238 L CB -0.532 41.373 42.059 -0.256 0.000 0.890 238 L HN 0.526 nan 8.230 nan 0.000 0.434 239 I N -3.513 116.928 120.570 -0.215 0.000 2.300 239 I HA -0.375 3.794 4.170 -0.000 0.000 0.252 239 I C 2.239 178.225 176.117 -0.219 0.000 1.119 239 I CA 1.906 63.026 61.300 -0.301 0.000 1.384 239 I CB -1.010 36.745 38.000 -0.407 0.000 1.062 239 I HN 0.249 nan 8.210 nan 0.000 0.426 240 Y N 1.281 121.553 120.300 -0.046 0.000 2.220 240 Y HA -0.007 4.543 4.550 -0.000 0.000 0.291 240 Y C 2.860 178.765 175.900 0.007 0.000 1.129 240 Y CA 1.268 59.366 58.100 -0.004 0.000 1.161 240 Y CB -0.328 38.144 38.460 0.019 0.000 0.997 240 Y HN -0.027 nan 8.280 nan 0.000 0.522 241 R N -0.091 120.508 120.500 0.166 0.000 2.193 241 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 241 R C 1.314 177.668 176.300 0.090 0.000 1.110 241 R CA 1.467 57.636 56.100 0.116 0.000 0.988 241 R CB -0.254 30.110 30.300 0.107 0.000 0.871 241 R HN 0.345 nan 8.270 nan 0.000 0.458 242 V N -2.872 117.076 119.914 0.057 0.000 3.214 242 V HA 0.266 4.385 4.120 -0.000 0.000 0.330 242 V C 0.023 176.143 176.094 0.042 0.000 1.403 242 V CA -0.501 61.835 62.300 0.061 0.000 1.143 242 V CB -0.095 31.767 31.823 0.064 0.000 1.098 242 V HN 0.140 nan 8.190 nan 0.000 0.463 243 K N 0.399 120.822 120.400 0.038 0.000 3.016 243 K HA -0.193 4.127 4.320 -0.000 0.000 0.262 243 K C 0.618 177.212 176.600 -0.010 0.000 1.043 243 K CA 0.649 56.956 56.287 0.032 0.000 0.761 243 K CB -1.725 30.811 32.500 0.060 0.000 1.230 243 K HN 1.046 nan 8.250 nan 0.000 0.485 244 A N 1.906 124.680 122.820 -0.076 0.000 2.492 244 A HA 0.263 4.582 4.320 -0.000 0.000 0.254 244 A C 0.726 178.222 177.584 -0.147 0.000 1.091 244 A CA 0.548 52.505 52.037 -0.133 0.000 0.768 244 A CB -0.094 18.759 19.000 -0.246 0.000 1.028 244 A HN 0.563 nan 8.150 nan 0.000 0.498 245 N N -0.306 118.338 118.700 -0.094 0.000 2.361 245 N HA 0.153 4.892 4.740 -0.000 0.000 0.253 245 N C -0.876 174.667 175.510 0.055 0.000 1.413 245 N CA -0.119 52.900 53.050 -0.053 0.000 0.821 245 N CB 0.388 38.892 38.487 0.028 0.000 1.380 245 N HN 0.264 nan 8.380 nan 0.000 0.493 246 T N 0.761 115.292 114.554 -0.039 0.000 2.881 246 T HA 0.498 4.848 4.350 -0.000 0.000 0.290 246 T C -0.641 174.003 174.700 -0.094 0.000 1.000 246 T CA -0.421 61.677 62.100 -0.002 0.000 0.978 246 T CB 1.701 70.499 68.868 -0.116 0.000 0.997 246 T HN 0.086 nan 8.240 nan 0.000 0.443 247 I N 2.651 123.245 120.570 0.041 0.000 2.378 247 I HA 0.470 4.639 4.170 -0.000 0.000 0.291 247 I C 0.222 176.292 176.117 -0.078 0.000 0.992 247 I CA -0.809 60.466 61.300 -0.042 0.000 1.154 247 I CB 1.715 39.751 38.000 0.061 0.000 1.315 247 I HN 0.328 nan 8.210 nan 0.000 0.448 248 R N 5.733 126.134 120.500 -0.165 0.000 2.338 248 R HA 0.508 4.847 4.340 -0.000 0.000 0.317 248 R C -1.091 175.153 176.300 -0.093 0.000 0.968 248 R CA -0.465 55.578 56.100 -0.095 0.000 0.849 248 R CB 1.079 31.295 30.300 -0.140 0.000 1.128 248 R HN 0.285 nan 8.270 nan 0.000 0.448 249 F N 2.309 122.126 119.950 -0.223 0.000 2.352 249 F HA 0.372 4.899 4.527 -0.000 0.000 0.304 249 F C 0.341 176.058 175.800 -0.137 0.000 1.215 249 F CA -0.168 57.721 58.000 -0.185 0.000 1.121 249 F CB 0.683 39.530 39.000 -0.254 0.000 1.329 249 F HN 0.326 nan 8.300 nan 0.000 0.528 250 K N 0.766 121.195 120.400 0.047 0.000 2.745 250 K HA 0.604 4.924 4.320 -0.000 0.000 0.293 250 K C -1.863 174.626 176.600 -0.186 0.000 1.271 250 K CA 0.057 56.275 56.287 -0.116 0.000 1.060 250 K CB 0.672 33.096 32.500 -0.126 0.000 1.394 250 K HN 0.658 nan 8.250 nan 0.000 0.537 251 A N 2.935 125.660 122.820 -0.158 0.000 2.343 251 A HA 0.718 5.038 4.320 -0.000 0.000 0.316 251 A C -1.529 175.982 177.584 -0.122 0.000 1.104 251 A CA -0.536 51.454 52.037 -0.078 0.000 0.768 251 A CB 0.508 19.569 19.000 0.102 0.000 1.213 251 A HN 0.419 nan 8.150 nan 0.000 0.456 252 Y N 1.545 121.940 120.300 0.159 0.000 2.330 252 Y HA 0.449 4.999 4.550 -0.000 0.000 0.336 252 Y C 0.211 176.225 175.900 0.189 0.000 1.036 252 Y CA -0.666 57.522 58.100 0.146 0.000 1.125 252 Y CB 1.495 40.017 38.460 0.104 0.000 1.194 252 Y HN 0.501 nan 8.280 nan 0.000 0.469 253 L N 3.920 125.349 121.223 0.344 0.000 2.312 253 L HA 0.161 4.501 4.340 -0.000 0.000 0.287 253 L C -0.095 176.911 176.870 0.226 0.000 1.091 253 L CA -0.347 54.686 54.840 0.322 0.000 0.846 253 L CB 0.245 42.453 42.059 0.248 0.000 1.219 253 L HN 0.606 nan 8.230 nan 0.000 0.439 254 D N 1.618 122.173 120.400 0.259 0.000 2.455 254 D HA 0.030 4.670 4.640 -0.000 0.000 0.234 254 D C 1.184 177.357 176.300 -0.213 0.000 1.224 254 D CA 0.193 54.222 54.000 0.049 0.000 0.999 254 D CB 0.802 41.629 40.800 0.044 0.000 1.072 254 D HN 0.369 nan 8.370 nan 0.000 0.514 255 S N 1.467 116.931 115.700 -0.393 0.000 2.420 255 S HA -0.153 4.317 4.470 -0.000 0.000 0.237 255 S C 2.121 176.352 174.600 -0.614 0.000 1.023 255 S CA 0.641 58.352 58.200 -0.816 0.000 0.991 255 S CB 0.014 62.953 63.200 -0.433 0.000 0.792 255 S HN 0.500 nan 8.310 nan 0.000 0.488 256 V N 0.436 120.126 119.914 -0.373 0.000 2.546 256 V HA -0.221 3.898 4.120 -0.000 0.000 0.254 256 V C 1.849 177.775 176.094 -0.281 0.000 1.076 256 V CA 1.573 63.694 62.300 -0.298 0.000 1.087 256 V CB -0.939 30.706 31.823 -0.296 0.000 0.674 256 V HN 0.446 nan 8.190 nan 0.000 0.470 257 Y N 0.443 120.533 120.300 -0.350 0.000 2.084 257 Y HA 0.014 4.564 4.550 -0.000 0.000 0.279 257 Y C 1.231 177.004 175.900 -0.211 0.000 1.119 257 Y CA 0.439 58.338 58.100 -0.335 0.000 1.101 257 Y CB -0.513 37.635 38.460 -0.521 0.000 0.989 257 Y HN 0.398 nan 8.280 nan 0.000 0.484 258 F N 0.984 120.987 119.950 0.089 0.000 2.405 258 F HA 0.486 5.012 4.527 -0.000 0.000 0.355 258 F C -2.306 173.555 175.800 0.102 0.000 1.121 258 F CA -3.256 54.820 58.000 0.126 0.000 1.112 258 F CB 0.809 39.964 39.000 0.259 0.000 1.126 258 F HN -0.148 nan 8.300 nan 0.000 0.481 259 P HA 0.062 nan 4.420 nan 0.000 0.261 259 P C 0.357 177.778 177.300 0.202 0.000 1.268 259 P CA 0.324 63.501 63.100 0.128 0.000 0.833 259 P CB 0.341 32.086 31.700 0.074 0.000 1.231 260 E N 1.188 121.581 120.200 0.321 0.000 2.070 260 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 260 E C 1.567 178.302 176.600 0.224 0.000 1.004 260 E CA 1.664 58.219 56.400 0.257 0.000 0.805 260 E CB -0.300 29.558 29.700 0.263 0.000 0.744 260 E HN 0.264 nan 8.360 nan 0.000 0.451 261 A N 0.128 123.139 122.820 0.319 0.000 2.545 261 A HA 0.515 4.835 4.320 -0.000 0.000 0.263 261 A C 1.548 179.243 177.584 0.185 0.000 1.202 261 A CA 0.244 52.416 52.037 0.224 0.000 0.959 261 A CB 0.545 19.688 19.000 0.237 0.000 1.124 261 A HN 0.172 nan 8.150 nan 0.000 0.543 262 A N 0.067 122.994 122.820 0.178 0.000 2.291 262 A HA 0.497 4.817 4.320 -0.000 0.000 0.220 262 A C 0.534 178.142 177.584 0.040 0.000 1.262 262 A CA 0.010 52.088 52.037 0.069 0.000 0.867 262 A CB -0.535 18.464 19.000 -0.001 0.000 0.888 262 A HN 0.448 nan 8.150 nan 0.000 0.487 263 L N -0.481 120.775 121.223 0.055 0.000 2.375 263 L HA 0.244 4.583 4.340 -0.000 0.000 0.271 263 L C -1.180 175.700 176.870 0.017 0.000 1.107 263 L CA -2.049 52.810 54.840 0.033 0.000 0.806 263 L CB 0.494 42.577 42.059 0.040 0.000 1.146 263 L HN 0.085 nan 8.230 nan 0.000 0.447 264 P HA -0.298 nan 4.420 nan 0.000 0.229 264 P C 1.272 178.569 177.300 -0.005 0.000 0.791 264 P CA 1.798 64.897 63.100 -0.002 0.000 1.091 264 P CB -0.104 31.595 31.700 -0.002 0.000 0.715 265 G N -0.587 108.210 108.800 -0.005 0.000 2.955 265 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.210 265 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.210 265 G C 0.288 175.178 174.900 -0.017 0.000 1.364 265 G CA 1.219 46.312 45.100 -0.011 0.000 0.788 265 G HN 0.789 nan 8.290 nan 0.000 0.715 266 N N -2.431 116.261 118.700 -0.012 0.000 3.815 266 N HA -0.153 4.587 4.740 -0.000 0.000 0.304 266 N C 0.125 175.606 175.510 -0.048 0.000 2.077 266 N CA 0.942 53.981 53.050 -0.018 0.000 2.779 266 N CB -0.003 38.480 38.487 -0.006 0.000 0.497 266 N HN 0.344 nan 8.380 nan 0.000 0.738 267 K N 2.758 123.121 120.400 -0.061 0.000 2.397 267 K HA 0.396 4.716 4.320 -0.000 0.000 0.202 267 K C 1.045 177.566 176.600 -0.131 0.000 1.022 267 K CA 0.388 56.622 56.287 -0.089 0.000 1.141 267 K CB 0.178 32.625 32.500 -0.088 0.000 0.857 267 K HN 0.899 nan 8.250 nan 0.000 0.514 268 G N 1.096 109.807 108.800 -0.147 0.000 2.801 268 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.244 268 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.244 268 G C -0.307 174.466 174.900 -0.213 0.000 1.385 268 G CA -0.071 44.857 45.100 -0.287 0.000 0.894 268 G HN 0.244 nan 8.290 nan 0.000 0.562 269 F N -2.171 117.761 119.950 -0.029 0.000 2.523 269 F HA 0.909 5.435 4.527 -0.000 0.000 0.329 269 F C 0.993 176.773 175.800 -0.032 0.000 1.061 269 F CA -1.886 56.094 58.000 -0.033 0.000 0.967 269 F CB 1.722 40.758 39.000 0.060 0.000 1.218 269 F HN 0.411 nan 8.300 nan 0.000 0.480 270 R N -0.657 119.971 120.500 0.213 0.000 2.509 270 R HA 0.277 4.617 4.340 -0.000 0.000 0.297 270 R C -0.550 175.936 176.300 0.311 0.000 0.951 270 R CA -0.220 55.986 56.100 0.177 0.000 1.103 270 R CB 0.606 30.752 30.300 -0.258 0.000 1.283 270 R HN 0.676 nan 8.270 nan 0.000 0.534 271 Q N 0.539 120.498 119.800 0.265 0.000 2.377 271 Q HA 0.502 4.842 4.340 -0.000 0.000 0.271 271 Q C -0.938 175.123 176.000 0.102 0.000 1.077 271 Q CA -0.825 55.097 55.803 0.198 0.000 0.820 271 Q CB 2.694 31.524 28.738 0.154 0.000 1.347 271 Q HN -0.066 nan 8.270 nan 0.000 0.444 272 I N 1.226 121.841 120.570 0.074 0.000 2.802 272 I HA 0.480 4.649 4.170 -0.000 0.000 0.298 272 I C -0.545 175.577 176.117 0.009 0.000 1.176 272 I CA -0.472 60.854 61.300 0.042 0.000 1.025 272 I CB 2.046 40.126 38.000 0.133 0.000 1.243 272 I HN 0.777 nan 8.210 nan 0.000 0.424 273 S N 5.483 121.192 115.700 0.015 0.000 2.537 273 S HA 0.719 5.188 4.470 -0.000 0.000 0.271 273 S C -1.623 173.041 174.600 0.108 0.000 1.148 273 S CA -0.771 57.458 58.200 0.047 0.000 0.868 273 S CB 2.077 65.238 63.200 -0.065 0.000 1.115 273 S HN 0.280 nan 8.310 nan 0.000 0.461 274 I N 2.804 123.512 120.570 0.231 0.000 2.362 274 I HA 0.499 4.669 4.170 -0.000 0.000 0.289 274 I C -0.539 175.691 176.117 0.190 0.000 0.994 274 I CA -0.893 60.538 61.300 0.217 0.000 1.158 274 I CB 1.047 39.253 38.000 0.343 0.000 1.315 274 I HN 0.732 nan 8.210 nan 0.000 0.451 275 I N 5.497 126.169 120.570 0.170 0.000 2.433 275 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 275 I C 0.295 176.552 176.117 0.232 0.000 1.001 275 I CA -0.468 60.938 61.300 0.177 0.000 1.119 275 I CB 2.328 40.396 38.000 0.113 0.000 1.289 275 I HN 0.582 nan 8.210 nan 0.000 0.438 276 T N 1.548 116.222 114.554 0.201 0.000 2.867 276 T HA 0.340 4.690 4.350 -0.000 0.000 0.282 276 T C 0.305 175.101 174.700 0.160 0.000 1.000 276 T CA -0.702 61.501 62.100 0.171 0.000 1.042 276 T CB 1.124 70.062 68.868 0.117 0.000 0.973 276 T HN 0.620 nan 8.240 nan 0.000 0.465 277 N N 1.727 120.524 118.700 0.161 0.000 2.705 277 N HA -0.101 4.639 4.740 -0.000 0.000 0.255 277 N C -2.509 173.075 175.510 0.124 0.000 1.008 277 N CA 0.465 53.597 53.050 0.137 0.000 0.742 277 N CB -0.937 37.592 38.487 0.070 0.000 0.906 277 N HN 0.631 nan 8.380 nan 0.000 0.541 278 P HA 0.204 nan 4.420 nan 0.000 0.279 278 P C 0.377 177.645 177.300 -0.053 0.000 1.239 278 P CA -0.281 62.845 63.100 0.044 0.000 0.789 278 P CB 0.983 32.679 31.700 -0.006 0.000 0.933 279 L N 1.850 123.030 121.223 -0.073 0.000 2.399 279 L HA 0.339 4.679 4.340 -0.000 0.000 0.265 279 L C 1.111 177.863 176.870 -0.197 0.000 1.089 279 L CA -0.738 54.038 54.840 -0.107 0.000 0.802 279 L CB 0.425 42.441 42.059 -0.072 0.000 1.180 279 L HN 0.292 nan 8.230 nan 0.000 0.454 280 E N 1.321 121.402 120.200 -0.199 0.000 2.259 280 E HA 0.290 4.640 4.350 -0.000 0.000 0.281 280 E C -0.196 176.310 176.600 -0.158 0.000 1.037 280 E CA -0.618 55.634 56.400 -0.247 0.000 0.854 280 E CB 1.236 30.833 29.700 -0.171 0.000 1.051 280 E HN 0.648 nan 8.360 nan 0.000 0.409 281 A N 4.605 127.327 122.820 -0.162 0.000 2.592 281 A HA -0.132 4.188 4.320 -0.000 0.000 0.250 281 A C 0.027 177.555 177.584 -0.093 0.000 1.017 281 A CA 0.814 52.781 52.037 -0.117 0.000 0.794 281 A CB -0.048 18.892 19.000 -0.100 0.000 0.917 281 A HN 0.503 nan 8.150 nan 0.000 0.515 282 K N 2.081 122.428 120.400 -0.088 0.000 2.098 282 K HA 0.536 4.856 4.320 -0.000 0.000 0.258 282 K C 1.194 177.727 176.600 -0.113 0.000 0.973 282 K CA -0.034 56.203 56.287 -0.083 0.000 0.898 282 K CB 1.700 34.165 32.500 -0.058 0.000 1.057 282 K HN 0.695 nan 8.250 nan 0.000 0.447 283 A N 2.249 124.964 122.820 -0.176 0.000 1.823 283 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 283 A C 0.403 177.802 177.584 -0.308 0.000 1.225 283 A CA 0.910 52.761 52.037 -0.311 0.000 0.604 283 A CB -0.451 18.228 19.000 -0.535 0.000 0.878 283 A HN 0.672 nan 8.150 nan 0.000 0.450 284 H N -0.096 118.963 119.070 -0.018 0.000 2.911 284 H HA 0.243 4.798 4.556 -0.000 0.000 0.273 284 H C -1.989 173.324 175.328 -0.024 0.000 1.157 284 H CA -2.072 53.965 56.048 -0.019 0.000 1.402 284 H CB 0.243 29.996 29.762 -0.015 0.000 1.463 284 H HN 0.216 nan 8.280 nan 0.000 0.475 285 P HA -0.197 nan 4.420 nan 0.000 0.220 285 P C 1.135 178.447 177.300 0.020 0.000 1.142 285 P CA 1.413 64.520 63.100 0.011 0.000 0.801 285 P CB 0.261 31.959 31.700 -0.003 0.000 0.764 286 N N -1.056 117.673 118.700 0.048 0.000 2.313 286 N HA -0.017 4.722 4.740 -0.000 0.000 0.207 286 N C -0.114 175.417 175.510 0.036 0.000 1.141 286 N CA 0.037 53.104 53.050 0.028 0.000 0.830 286 N CB -0.321 38.175 38.487 0.016 0.000 1.008 286 N HN -0.058 nan 8.380 nan 0.000 0.481 287 D N 0.035 120.466 120.400 0.051 0.000 2.432 287 D HA 0.247 4.887 4.640 -0.000 0.000 0.258 287 D C -2.397 173.914 176.300 0.019 0.000 1.146 287 D CA -1.431 52.599 54.000 0.050 0.000 1.015 287 D CB 0.853 41.697 40.800 0.072 0.000 1.107 287 D HN 0.174 nan 8.370 nan 0.000 0.529 288 P HA 0.155 nan 4.420 nan 0.000 0.280 288 P C -0.805 176.495 177.300 -0.002 0.000 1.300 288 P CA -0.396 62.708 63.100 0.006 0.000 0.785 288 P CB 0.060 31.765 31.700 0.009 0.000 0.874 289 N N 1.891 120.586 118.700 -0.009 0.000 2.356 289 N HA 0.110 4.849 4.740 -0.000 0.000 0.252 289 N C -0.128 175.374 175.510 -0.014 0.000 1.241 289 N CA 0.283 53.322 53.050 -0.019 0.000 0.861 289 N CB 0.216 38.689 38.487 -0.023 0.000 1.075 289 N HN 0.183 nan 8.380 nan 0.000 0.461 290 V N 2.819 122.720 119.914 -0.022 0.000 2.459 290 V HA 0.243 4.363 4.120 -0.000 0.000 0.295 290 V C -0.022 176.063 176.094 -0.015 0.000 1.029 290 V CA -1.013 61.281 62.300 -0.011 0.000 0.874 290 V CB 1.514 33.332 31.823 -0.007 0.000 0.985 290 V HN 0.544 nan 8.190 nan 0.000 0.438 291 K N 3.425 123.832 120.400 0.012 0.000 2.368 291 K HA 0.454 4.774 4.320 -0.000 0.000 0.282 291 K C 0.197 176.834 176.600 0.062 0.000 1.035 291 K CA -0.019 56.289 56.287 0.034 0.000 0.973 291 K CB 0.902 33.432 32.500 0.050 0.000 0.957 291 K HN 0.750 nan 8.250 nan 0.000 0.474 292 A N 3.329 126.184 122.820 0.058 0.000 2.395 292 A HA 0.103 4.423 4.320 -0.000 0.000 0.286 292 A C 0.406 178.247 177.584 0.428 0.000 1.193 292 A CA -0.146 51.960 52.037 0.115 0.000 0.852 292 A CB -0.115 18.714 19.000 -0.286 0.000 1.118 292 A HN 0.787 nan 8.150 nan 0.000 0.524 293 E N 1.174 121.613 120.200 0.398 0.000 2.601 293 E HA 0.055 4.405 4.350 -0.000 0.000 0.219 293 E C 0.339 177.103 176.600 0.274 0.000 0.964 293 E CA -0.271 56.311 56.400 0.304 0.000 1.050 293 E CB 0.490 30.284 29.700 0.158 0.000 1.068 293 E HN 0.616 nan 8.360 nan 0.000 0.496 294 K N 1.099 121.700 120.400 0.336 0.000 2.118 294 K HA 0.040 4.359 4.320 -0.000 0.000 0.240 294 K C 0.539 177.206 176.600 0.112 0.000 1.035 294 K CA 0.325 56.648 56.287 0.060 0.000 0.899 294 K CB 0.525 32.831 32.500 -0.322 0.000 1.085 294 K HN -0.225 nan 8.250 nan 0.000 0.498 295 D N -0.672 119.742 120.400 0.024 0.000 2.271 295 D HA -0.034 4.606 4.640 -0.000 0.000 0.206 295 D C -0.208 176.167 176.300 0.125 0.000 0.967 295 D CA 0.966 55.030 54.000 0.107 0.000 0.867 295 D CB 0.245 41.120 40.800 0.125 0.000 0.960 295 D HN 0.356 nan 8.370 nan 0.000 0.509 296 Y N -0.803 119.330 120.300 -0.279 0.000 2.609 296 Y HA 0.403 4.953 4.550 -0.000 0.000 0.342 296 Y C -1.610 173.956 175.900 -0.557 0.000 1.058 296 Y CA -0.932 56.960 58.100 -0.347 0.000 1.055 296 Y CB 1.718 39.802 38.460 -0.627 0.000 1.292 296 Y HN -0.290 nan 8.280 nan 0.000 0.476 297 Y N 1.525 121.394 120.300 -0.718 0.000 2.558 297 Y HA 0.193 4.742 4.550 -0.000 0.000 0.333 297 Y C -1.231 174.324 175.900 -0.574 0.000 1.125 297 Y CA -1.565 56.256 58.100 -0.464 0.000 1.039 297 Y CB 1.499 39.700 38.460 -0.431 0.000 1.331 297 Y HN 0.540 nan 8.280 nan 0.000 0.456 298 D N 3.813 124.184 120.400 -0.049 0.000 2.280 298 D HA 0.240 4.880 4.640 -0.000 0.000 0.243 298 D C -2.038 174.198 176.300 -0.107 0.000 1.129 298 D CA -1.937 52.021 54.000 -0.069 0.000 0.848 298 D CB 2.174 43.001 40.800 0.045 0.000 1.107 298 D HN 0.199 nan 8.370 nan 0.000 0.471 299 P HA -0.229 nan 4.420 nan 0.000 0.220 299 P C 0.985 178.263 177.300 -0.036 0.000 1.155 299 P CA 1.428 64.438 63.100 -0.151 0.000 0.880 299 P CB 0.244 31.843 31.700 -0.168 0.000 0.790 300 E N -1.117 119.066 120.200 -0.029 0.000 2.265 300 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 300 E C 1.436 178.021 176.600 -0.025 0.000 0.996 300 E CA 0.875 57.267 56.400 -0.014 0.000 0.832 300 E CB -0.437 29.260 29.700 -0.005 0.000 0.756 300 E HN 0.080 nan 8.360 nan 0.000 0.491 301 D N -0.447 119.939 120.400 -0.025 0.000 2.340 301 D HA 0.058 4.698 4.640 -0.000 0.000 0.220 301 D C -0.349 175.873 176.300 -0.131 0.000 1.039 301 D CA 0.176 54.161 54.000 -0.025 0.000 0.866 301 D CB 0.263 41.107 40.800 0.074 0.000 0.913 301 D HN 0.133 nan 8.370 nan 0.000 0.523 302 L N 1.058 122.194 121.223 -0.144 0.000 2.322 302 L HA 0.350 4.689 4.340 -0.000 0.000 0.281 302 L C 0.295 177.111 176.870 -0.090 0.000 1.014 302 L CA -0.874 53.849 54.840 -0.195 0.000 0.815 302 L CB 2.118 44.064 42.059 -0.188 0.000 1.247 302 L HN -0.080 nan 8.230 nan 0.000 0.421 303 M N 5.047 124.558 119.600 -0.149 0.000 2.685 303 M HA 0.028 4.508 4.480 -0.000 0.000 0.344 303 M C 0.536 176.618 176.300 -0.362 0.000 1.754 303 M CA 0.181 55.369 55.300 -0.187 0.000 1.263 303 M CB -0.049 32.453 32.600 -0.163 0.000 2.042 303 M HN 0.497 nan 8.290 nan 0.000 0.459 304 R N 4.092 124.313 120.500 -0.465 0.000 2.566 304 R HA -0.152 4.188 4.340 -0.000 0.000 0.273 304 R C 0.045 175.619 176.300 -1.210 0.000 0.981 304 R CA 1.002 56.452 56.100 -1.082 0.000 1.091 304 R CB 0.133 30.027 30.300 -0.677 0.000 0.924 304 R HN 0.937 nan 8.270 nan 0.000 0.411 305 H N -1.059 116.817 119.070 -1.991 0.000 3.642 305 H HA -0.187 4.369 4.556 -0.000 0.000 0.185 305 H C 0.126 175.141 175.328 -0.522 0.000 0.992 305 H CA 1.107 56.498 56.048 -1.094 0.000 1.216 305 H CB -1.761 27.633 29.762 -0.613 0.000 1.055 305 H HN 0.714 nan 8.280 nan 0.000 0.351 306 S N 0.555 116.040 115.700 -0.357 0.000 2.584 306 S HA 0.455 4.924 4.470 -0.000 0.000 0.270 306 S C 1.274 175.922 174.600 0.080 0.000 1.346 306 S CA 0.659 58.807 58.200 -0.087 0.000 1.018 306 S CB 2.036 65.187 63.200 -0.082 0.000 0.899 306 S HN 1.328 nan 8.310 nan 0.000 0.542 307 G N 0.994 109.833 108.800 0.066 0.000 2.877 307 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.279 307 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.279 307 G C -1.052 173.925 174.900 0.128 0.000 1.431 307 G CA -0.314 44.852 45.100 0.109 0.000 0.883 307 G HN 0.890 nan 8.290 nan 0.000 0.547 308 E N -0.489 119.789 120.200 0.130 0.000 2.183 308 E HA 0.457 4.807 4.350 -0.000 0.000 0.271 308 E C 0.184 176.875 176.600 0.152 0.000 0.919 308 E CA -0.840 55.634 56.400 0.123 0.000 0.781 308 E CB 1.683 31.436 29.700 0.088 0.000 1.140 308 E HN 0.595 nan 8.360 nan 0.000 0.402 309 M N 5.035 124.727 119.600 0.153 0.000 2.261 309 M HA 0.219 4.699 4.480 -0.000 0.000 0.349 309 M C 0.773 177.133 176.300 0.099 0.000 1.305 309 M CA -0.153 55.233 55.300 0.144 0.000 1.240 309 M CB -0.128 32.569 32.600 0.161 0.000 1.394 309 M HN 0.593 nan 8.290 nan 0.000 0.438 310 I N 2.784 123.419 120.570 0.108 0.000 3.578 310 I HA 0.208 4.378 4.170 -0.000 0.000 0.295 310 I C -0.693 175.445 176.117 0.036 0.000 1.280 310 I CA 0.050 61.378 61.300 0.047 0.000 1.347 310 I CB 0.002 38.028 38.000 0.044 0.000 1.051 310 I HN 0.666 nan 8.210 nan 0.000 0.460 311 Y N 3.130 123.379 120.300 -0.084 0.000 2.357 311 Y HA 0.541 5.091 4.550 -0.001 0.000 0.319 311 Y C -1.530 174.355 175.900 -0.025 0.000 1.225 311 Y CA -1.685 56.351 58.100 -0.107 0.000 1.095 311 Y CB 1.217 39.555 38.460 -0.204 0.000 1.302 311 Y HN 0.132 nan 8.280 nan 0.000 0.429 312 M N 4.338 123.652 119.600 -0.477 0.000 2.393 312 M HA 0.658 5.138 4.480 -0.000 0.000 0.316 312 M C -1.387 174.568 176.300 -0.576 0.000 1.087 312 M CA -0.792 54.273 55.300 -0.392 0.000 0.937 312 M CB 2.576 35.081 32.600 -0.157 0.000 1.668 312 M HN 0.745 nan 8.290 nan 0.000 0.438 313 E N 2.250 122.242 120.200 -0.346 0.000 2.248 313 E HA 0.449 4.799 4.350 -0.000 0.000 0.267 313 E C -1.615 175.024 176.600 0.066 0.000 0.877 313 E CA -0.686 55.605 56.400 -0.181 0.000 0.759 313 E CB 1.814 31.458 29.700 -0.094 0.000 1.182 313 E HN 0.795 nan 8.360 nan 0.000 0.418 314 N N 3.409 122.190 118.700 0.136 0.000 2.354 314 N HA 0.425 5.164 4.740 -0.000 0.000 0.287 314 N C -1.074 174.618 175.510 0.304 0.000 1.016 314 N CA -0.494 52.745 53.050 0.316 0.000 0.871 314 N CB 1.767 40.396 38.487 0.238 0.000 1.299 314 N HN 0.586 nan 8.380 nan 0.000 0.482 315 R N 0.424 121.206 120.500 0.471 0.000 2.734 315 R HA 0.618 4.957 4.340 -0.000 0.000 0.271 315 R C -3.173 173.469 176.300 0.570 0.000 1.021 315 R CA -1.452 54.892 56.100 0.407 0.000 0.893 315 R CB 0.626 31.096 30.300 0.283 0.000 1.244 315 R HN 0.114 nan 8.270 nan 0.000 0.464 316 P HA -0.001 nan 4.420 nan 0.000 0.272 316 P C -2.400 175.029 177.300 0.214 0.000 1.239 316 P CA -0.490 62.867 63.100 0.429 0.000 0.807 316 P CB -0.049 31.843 31.700 0.320 0.000 0.951 317 P HA 0.183 nan 4.420 nan 0.000 0.278 317 P C -0.844 176.394 177.300 -0.104 0.000 1.238 317 P CA 0.497 63.558 63.100 -0.065 0.000 0.794 317 P CB 0.498 32.131 31.700 -0.112 0.000 0.955 318 I N 4.557 124.961 120.570 -0.277 0.000 2.418 318 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 318 I C 0.714 176.596 176.117 -0.391 0.000 1.008 318 I CA -1.378 59.737 61.300 -0.309 0.000 1.104 318 I CB 1.331 39.121 38.000 -0.350 0.000 1.264 318 I HN 0.307 nan 8.210 nan 0.000 0.438 319 I N 6.092 126.536 120.570 -0.210 0.000 2.634 319 I HA 0.386 4.556 4.170 -0.000 0.000 0.284 319 I C -0.349 175.684 176.117 -0.139 0.000 1.124 319 I CA -0.201 61.003 61.300 -0.160 0.000 1.417 319 I CB 1.083 39.029 38.000 -0.089 0.000 1.396 319 I HN 0.627 nan 8.210 nan 0.000 0.571 320 M N 4.994 124.535 119.600 -0.099 0.000 2.327 320 M HA 0.863 5.343 4.480 -0.000 0.000 0.298 320 M C -0.923 175.362 176.300 -0.025 0.000 1.065 320 M CA -0.623 54.652 55.300 -0.042 0.000 0.916 320 M CB 1.852 34.471 32.600 0.032 0.000 1.630 320 M HN 0.749 nan 8.290 nan 0.000 0.442 321 A N 3.875 126.672 122.820 -0.038 0.000 2.420 321 A HA 0.743 5.062 4.320 -0.000 0.000 0.291 321 A C 1.160 178.709 177.584 -0.059 0.000 1.228 321 A CA -1.000 51.013 52.037 -0.040 0.000 0.933 321 A CB 0.718 19.694 19.000 -0.041 0.000 1.428 321 A HN 1.045 nan 8.150 nan 0.000 0.493 322 M N -0.006 119.561 119.600 -0.055 0.000 3.554 322 M HA -0.178 4.302 4.480 -0.000 0.000 0.291 322 M C 0.133 176.368 176.300 -0.108 0.000 1.046 322 M CA 2.056 57.316 55.300 -0.067 0.000 1.059 322 M CB -1.774 30.793 32.600 -0.055 0.000 1.183 322 M HN 0.670 nan 8.290 nan 0.000 0.607 323 D N 0.112 120.450 120.400 -0.104 0.000 2.892 323 D HA 0.194 4.833 4.640 -0.000 0.000 0.291 323 D C 0.051 176.282 176.300 -0.115 0.000 1.341 323 D CA -0.034 53.888 54.000 -0.131 0.000 0.844 323 D CB 0.173 40.901 40.800 -0.120 0.000 1.093 323 D HN 0.278 nan 8.370 nan 0.000 0.480 324 Q N 0.499 120.239 119.800 -0.100 0.000 2.293 324 Q HA 0.274 4.614 4.340 -0.000 0.000 0.251 324 Q C -0.527 175.429 176.000 -0.073 0.000 0.930 324 Q CA -0.048 55.710 55.803 -0.075 0.000 0.893 324 Q CB 0.801 29.507 28.738 -0.054 0.000 1.215 324 Q HN 0.069 nan 8.270 nan 0.000 0.425 325 T N 3.703 118.222 114.554 -0.059 0.000 2.767 325 T HA 0.290 4.640 4.350 -0.000 0.000 0.288 325 T C -0.640 174.086 174.700 0.044 0.000 0.963 325 T CA -0.694 61.384 62.100 -0.037 0.000 1.019 325 T CB 1.054 69.848 68.868 -0.123 0.000 0.923 325 T HN 0.408 nan 8.240 nan 0.000 0.468 326 E N 2.416 122.691 120.200 0.125 0.000 2.158 326 E HA 0.213 4.563 4.350 -0.000 0.000 0.271 326 E C -0.475 176.314 176.600 0.315 0.000 0.911 326 E CA -0.477 56.033 56.400 0.184 0.000 0.767 326 E CB 1.962 31.756 29.700 0.157 0.000 1.120 326 E HN 0.693 nan 8.360 nan 0.000 0.405 327 E N 4.165 124.559 120.200 0.322 0.000 2.200 327 E HA 0.251 4.600 4.350 -0.000 0.000 0.283 327 E C -0.631 176.058 176.600 0.148 0.000 1.015 327 E CA -0.528 56.047 56.400 0.292 0.000 0.819 327 E CB 0.654 30.545 29.700 0.319 0.000 1.081 327 E HN 0.268 nan 8.360 nan 0.000 0.397 328 I N 4.170 124.780 120.570 0.067 0.000 2.406 328 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 328 I C -0.767 175.371 176.117 0.036 0.000 0.999 328 I CA -0.744 60.611 61.300 0.090 0.000 1.124 328 I CB 1.193 39.269 38.000 0.127 0.000 1.289 328 I HN 0.599 nan 8.210 nan 0.000 0.441 329 N N 6.462 125.200 118.700 0.065 0.000 2.260 329 N HA 0.736 5.475 4.740 -0.000 0.000 0.293 329 N C -1.152 174.389 175.510 0.051 0.000 1.058 329 N CA -0.497 52.587 53.050 0.056 0.000 0.824 329 N CB 2.909 41.433 38.487 0.061 0.000 1.551 329 N HN 0.391 nan 8.380 nan 0.000 0.475 330 I N 1.335 121.903 120.570 -0.003 0.000 2.865 330 I HA 0.405 4.575 4.170 -0.000 0.000 0.302 330 I C -1.186 174.887 176.117 -0.073 0.000 1.140 330 I CA -0.808 60.437 61.300 -0.092 0.000 1.021 330 I CB 2.425 40.179 38.000 -0.409 0.000 1.233 330 I HN 0.206 nan 8.210 nan 0.000 0.427 331 L N 4.788 126.003 121.223 -0.014 0.000 2.318 331 L HA 0.501 4.841 4.340 -0.000 0.000 0.277 331 L C -0.908 176.065 176.870 0.172 0.000 1.008 331 L CA -0.167 54.690 54.840 0.029 0.000 0.846 331 L CB 0.719 42.793 42.059 0.025 0.000 1.220 331 L HN 0.373 nan 8.230 nan 0.000 0.423 332 F N 1.365 121.262 119.950 -0.089 0.000 2.394 332 F HA 0.441 4.967 4.527 -0.001 0.000 0.340 332 F C 0.686 176.438 175.800 -0.079 0.000 1.105 332 F CA -0.625 57.268 58.000 -0.178 0.000 1.124 332 F CB 2.077 40.977 39.000 -0.167 0.000 1.145 332 F HN 0.339 nan 8.300 nan 0.000 0.505 333 T N 3.792 118.323 114.554 -0.039 0.000 2.887 333 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 333 T C -0.844 173.768 174.700 -0.147 0.000 1.021 333 T CA -0.395 61.736 62.100 0.051 0.000 1.000 333 T CB 1.488 70.374 68.868 0.030 0.000 1.034 333 T HN 0.305 nan 8.240 nan 0.000 0.467 334 F N 0.000 119.906 119.950 -0.073 0.000 2.286 334 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 334 F CA 0.000 57.943 58.000 -0.096 0.000 1.383 334 F CB 0.000 38.932 39.000 -0.113 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574