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 2wj8_1_I DATA FIRST_RESID 2 DATA SEQUENCE ALSKVKLNDT LNKDQLLSSS KYTIQRSTGD SIDTPNYDVQ KHINKLCGML DATA SEQUENCE LITEDANHKF TGLIGMLYAM SRLGREDTIK ILRDAGYHVK ANGVDVTTHR DATA SEQUENCE QDINGKEMKF EVLTLASLTT EIQINIEIES RKSYKKMLKE MGEVAPEYRH DATA SEQUENCE DSPDCGMIIL CIAALVITKL AAGDRSGLTA VIRRANNVLK NEMKRYKGLL DATA SEQUENCE PKDIANSFYE VFEKHPHFID VFVHFGIAQS STRGGSRVEG IFAGLFMNAY DATA SEQUENCE GAGQVMLRWG VLAKSVKNIM LGHASVQAEM EQVVEVYEYA QKLGGEAGFY DATA SEQUENCE HILNNPKASL LSLTQFPHFS SVVLGNAAGL GIMGEYRGTP RNQDLYDAAK DATA SEQUENCE AYAEQLKENG VINYSVLDLT AEEL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 L N 1.628 122.851 121.223 -0.000 0.000 2.551 3 L HA -0.056 4.284 4.340 -0.000 0.000 0.228 3 L C 2.470 179.340 176.870 0.000 0.000 1.153 3 L CA 2.088 56.928 54.840 0.001 0.000 0.851 3 L CB 0.017 42.077 42.059 0.000 0.000 0.959 3 L HN 0.930 nan 8.230 nan 0.000 0.451 4 S N -1.695 114.004 115.700 -0.001 0.000 2.436 4 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 4 S C 1.855 176.454 174.600 -0.000 0.000 1.014 4 S CA 0.380 58.579 58.200 -0.002 0.000 0.950 4 S CB -0.234 62.964 63.200 -0.004 0.000 0.784 4 S HN 0.397 nan 8.310 nan 0.000 0.504 5 K N 1.055 121.455 120.400 0.001 0.000 2.288 5 K HA 0.164 4.484 4.320 -0.000 0.000 0.201 5 K C 0.737 177.339 176.600 0.004 0.000 1.048 5 K CA 0.483 56.771 56.287 0.002 0.000 0.956 5 K CB -0.317 32.184 32.500 0.002 0.000 0.746 5 K HN 0.347 nan 8.250 nan 0.000 0.461 6 V N 4.534 124.451 119.914 0.004 0.000 2.266 6 V HA 0.006 4.126 4.120 -0.000 0.000 0.240 6 V C -0.245 175.854 176.094 0.008 0.000 1.225 6 V CA 0.187 62.491 62.300 0.006 0.000 1.237 6 V CB -1.003 30.824 31.823 0.007 0.000 1.343 6 V HN 0.183 nan 8.190 nan 0.000 0.496 7 K N 5.018 125.423 120.400 0.008 0.000 2.533 7 K HA 0.650 4.970 4.320 -0.000 0.000 0.272 7 K C -2.214 174.392 176.600 0.011 0.000 0.985 7 K CA -1.160 55.134 56.287 0.011 0.000 0.876 7 K CB 2.436 34.941 32.500 0.008 0.000 1.452 7 K HN 0.333 nan 8.250 nan 0.000 0.439 8 L N 1.690 122.921 121.223 0.014 0.000 2.639 8 L HA 0.319 4.659 4.340 -0.000 0.000 0.264 8 L C -1.611 175.267 176.870 0.014 0.000 0.948 8 L CA -0.323 54.523 54.840 0.012 0.000 0.912 8 L CB 1.819 43.885 42.059 0.011 0.000 1.294 8 L HN 0.840 nan 8.230 nan 0.000 0.412 9 N N 3.047 121.752 118.700 0.008 0.000 2.968 9 N HA 0.085 4.825 4.740 -0.000 0.000 0.271 9 N C 0.414 175.917 175.510 -0.011 0.000 1.174 9 N CA 0.057 53.110 53.050 0.005 0.000 1.096 9 N CB 0.378 38.867 38.487 0.004 0.000 1.403 9 N HN 0.546 nan 8.380 nan 0.000 0.522 10 D N 0.431 120.828 120.400 -0.005 0.000 2.149 10 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 10 D C 1.175 177.438 176.300 -0.063 0.000 0.990 10 D CA 1.398 55.385 54.000 -0.023 0.000 0.839 10 D CB 0.182 40.978 40.800 -0.007 0.000 0.948 10 D HN 0.472 nan 8.370 nan 0.000 0.460 11 T N 1.153 115.664 114.554 -0.070 0.000 2.708 11 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 11 T C 2.141 176.649 174.700 -0.320 0.000 1.037 11 T CA 0.628 62.621 62.100 -0.177 0.000 1.146 11 T CB -0.390 68.413 68.868 -0.108 0.000 0.865 11 T HN 0.103 nan 8.240 nan 0.000 0.435 12 L N 1.180 122.288 121.223 -0.193 0.000 2.056 12 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 12 L C 2.212 179.018 176.870 -0.107 0.000 1.078 12 L CA 1.371 56.121 54.840 -0.150 0.000 0.749 12 L CB -0.390 41.647 42.059 -0.036 0.000 0.901 12 L HN 0.098 nan 8.230 nan 0.000 0.433 13 N N 0.101 118.755 118.700 -0.076 0.000 2.188 13 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 13 N C 1.731 177.207 175.510 -0.056 0.000 1.018 13 N CA 1.265 54.286 53.050 -0.048 0.000 0.858 13 N CB -0.162 38.306 38.487 -0.031 0.000 0.989 13 N HN 0.399 nan 8.380 nan 0.000 0.426 14 K N 0.583 120.931 120.400 -0.085 0.000 2.057 14 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 14 K C 1.552 178.109 176.600 -0.072 0.000 1.049 14 K CA 1.423 57.664 56.287 -0.077 0.000 0.931 14 K CB -0.154 32.291 32.500 -0.092 0.000 0.714 14 K HN 0.209 nan 8.250 nan 0.000 0.440 15 D N 0.618 120.943 120.400 -0.124 0.000 2.117 15 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 15 D C 2.111 178.421 176.300 0.017 0.000 0.987 15 D CA 1.104 55.077 54.000 -0.045 0.000 0.829 15 D CB 0.062 40.800 40.800 -0.102 0.000 0.961 15 D HN 0.071 nan 8.370 nan 0.000 0.460 16 Q N 0.028 119.826 119.800 -0.003 0.000 2.096 16 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 16 Q C 2.320 178.323 176.000 0.005 0.000 0.982 16 Q CA 1.198 57.008 55.803 0.011 0.000 0.850 16 Q CB -0.423 28.316 28.738 0.002 0.000 0.901 16 Q HN 0.479 nan 8.270 nan 0.000 0.422 17 L N 0.516 121.735 121.223 -0.006 0.000 2.046 17 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 17 L C 2.287 179.157 176.870 -0.001 0.000 1.077 17 L CA 1.512 56.349 54.840 -0.005 0.000 0.747 17 L CB -0.359 41.695 42.059 -0.008 0.000 0.896 17 L HN 0.241 nan 8.230 nan 0.000 0.432 18 L N -1.518 119.709 121.223 0.006 0.000 2.179 18 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 18 L C 2.353 179.234 176.870 0.019 0.000 1.096 18 L CA 0.953 55.800 54.840 0.012 0.000 0.779 18 L CB -0.612 41.456 42.059 0.015 0.000 0.922 18 L HN 0.191 nan 8.230 nan 0.000 0.443 19 S N -0.260 115.459 115.700 0.033 0.000 2.428 19 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 19 S C 1.521 176.129 174.600 0.013 0.000 1.014 19 S CA 1.158 59.382 58.200 0.039 0.000 0.957 19 S CB -0.087 63.151 63.200 0.063 0.000 0.784 19 S HN 0.532 nan 8.310 nan 0.000 0.499 20 S N 0.904 116.603 115.700 -0.001 0.000 2.481 20 S HA 0.351 4.821 4.470 -0.000 0.000 0.243 20 S C 0.023 174.590 174.600 -0.054 0.000 1.152 20 S CA -0.621 57.564 58.200 -0.024 0.000 1.168 20 S CB 0.267 63.455 63.200 -0.021 0.000 0.835 20 S HN 0.111 nan 8.310 nan 0.000 0.474 21 S N 1.043 116.711 115.700 -0.052 0.000 2.528 21 S HA 0.280 4.750 4.470 -0.000 0.000 0.277 21 S C 0.879 175.373 174.600 -0.177 0.000 1.297 21 S CA -0.537 57.614 58.200 -0.083 0.000 1.052 21 S CB 0.522 63.706 63.200 -0.028 0.000 0.917 21 S HN 0.597 nan 8.310 nan 0.000 0.492 22 K N 3.523 123.693 120.400 -0.383 0.000 2.365 22 K HA 0.130 4.450 4.320 -0.000 0.000 0.197 22 K C -0.525 175.661 176.600 -0.691 0.000 1.042 22 K CA 0.863 56.766 56.287 -0.641 0.000 0.987 22 K CB 0.027 31.935 32.500 -0.986 0.000 0.779 22 K HN 0.583 nan 8.250 nan 0.000 0.484 23 Y N -0.265 120.034 120.300 -0.002 0.000 2.598 23 Y HA 0.488 5.038 4.550 -0.000 0.000 0.340 23 Y C 0.170 176.066 175.900 -0.007 0.000 1.038 23 Y CA -1.661 56.436 58.100 -0.004 0.000 1.100 23 Y CB 1.638 40.095 38.460 -0.005 0.000 1.281 23 Y HN -0.169 nan 8.280 nan 0.000 0.488 24 T N -0.451 114.197 114.554 0.156 0.000 2.900 24 T HA 0.762 5.112 4.350 -0.000 0.000 0.295 24 T C -0.898 173.834 174.700 0.054 0.000 1.044 24 T CA -0.794 61.349 62.100 0.073 0.000 0.995 24 T CB 1.324 70.217 68.868 0.041 0.000 1.072 24 T HN 0.642 nan 8.240 nan 0.000 0.473 25 I N -0.366 120.216 120.570 0.020 0.000 2.525 25 I HA 0.730 4.900 4.170 -0.000 0.000 0.301 25 I C -0.526 175.585 176.117 -0.011 0.000 0.992 25 I CA -0.876 60.425 61.300 0.000 0.000 1.162 25 I CB 1.604 39.593 38.000 -0.018 0.000 1.332 25 I HN 0.675 nan 8.210 nan 0.000 0.458 26 Q N 4.524 124.332 119.800 0.012 0.000 2.292 26 Q HA 0.540 4.880 4.340 -0.000 0.000 0.270 26 Q C -1.254 174.769 176.000 0.038 0.000 1.024 26 Q CA -0.729 55.114 55.803 0.065 0.000 0.768 26 Q CB 2.416 31.308 28.738 0.256 0.000 1.250 26 Q HN 0.625 nan 8.270 nan 0.000 0.447 27 R N 0.850 121.339 120.500 -0.019 0.000 2.428 27 R HA 0.463 4.803 4.340 -0.000 0.000 0.294 27 R C -0.487 175.895 176.300 0.137 0.000 1.000 27 R CA -0.487 55.617 56.100 0.007 0.000 0.960 27 R CB 1.385 31.633 30.300 -0.087 0.000 1.076 27 R HN 0.405 nan 8.270 nan 0.000 0.475 28 S N 1.279 117.033 115.700 0.090 0.000 2.439 28 S HA 0.024 4.494 4.470 -0.000 0.000 0.282 28 S C 1.212 175.873 174.600 0.101 0.000 1.170 28 S CA -0.567 57.683 58.200 0.082 0.000 1.054 28 S CB 1.266 64.469 63.200 0.006 0.000 0.956 28 S HN 0.709 nan 8.310 nan 0.000 0.490 29 T N 1.133 115.720 114.554 0.055 0.000 2.951 29 T HA 0.320 4.670 4.350 -0.000 0.000 0.268 29 T C 1.209 175.866 174.700 -0.072 0.000 1.073 29 T CA 0.619 62.641 62.100 -0.130 0.000 1.134 29 T CB -0.220 68.380 68.868 -0.447 0.000 0.884 29 T HN 0.902 nan 8.240 nan 0.000 0.479 30 G N 0.648 109.435 108.800 -0.022 0.000 2.249 30 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.089 30 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.089 30 G C -0.499 174.401 174.900 -0.001 0.000 1.206 30 G CA 0.255 45.356 45.100 0.002 0.000 1.190 30 G HN 0.154 nan 8.290 nan 0.000 0.454 31 D N 0.078 120.480 120.400 0.003 0.000 2.468 31 D HA 0.481 5.121 4.640 -0.000 0.000 0.243 31 D C 0.793 177.092 176.300 -0.002 0.000 0.994 31 D CA 1.567 55.569 54.000 0.003 0.000 0.932 31 D CB 0.604 41.409 40.800 0.009 0.000 1.078 31 D HN 0.355 nan 8.370 nan 0.000 0.473 32 S N -0.882 114.814 115.700 -0.006 0.000 2.533 32 S HA 0.563 5.034 4.470 -0.000 0.000 0.271 32 S C -1.263 173.330 174.600 -0.011 0.000 1.143 32 S CA -0.618 57.577 58.200 -0.008 0.000 0.891 32 S CB 1.405 64.604 63.200 -0.001 0.000 1.105 32 S HN -0.013 nan 8.310 nan 0.000 0.468 33 I N 2.342 122.907 120.570 -0.008 0.000 2.436 33 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 33 I C -1.080 175.062 176.117 0.041 0.000 1.010 33 I CA -0.761 60.554 61.300 0.026 0.000 1.098 33 I CB 1.911 39.916 38.000 0.009 0.000 1.266 33 I HN 0.566 nan 8.210 nan 0.000 0.434 34 D N 3.951 124.388 120.400 0.061 0.000 2.371 34 D HA 0.180 4.820 4.640 -0.000 0.000 0.256 34 D C 0.021 176.333 176.300 0.021 0.000 1.193 34 D CA 0.145 54.160 54.000 0.025 0.000 0.881 34 D CB 0.697 41.505 40.800 0.013 0.000 1.143 34 D HN 0.495 nan 8.370 nan 0.000 0.473 35 T N 0.200 114.748 114.554 -0.011 0.000 3.253 35 T HA 0.387 4.737 4.350 -0.000 0.000 0.391 35 T C -2.652 172.004 174.700 -0.074 0.000 1.527 35 T CA -2.236 59.843 62.100 -0.035 0.000 1.268 35 T CB 0.764 69.615 68.868 -0.030 0.000 1.126 35 T HN 0.064 nan 8.240 nan 0.000 0.620 36 P HA 0.327 nan 4.420 nan 0.000 0.279 36 P C -0.312 176.880 177.300 -0.179 0.000 1.239 36 P CA -0.360 62.674 63.100 -0.110 0.000 0.789 36 P CB 0.921 32.566 31.700 -0.093 0.000 0.933 37 N N 0.884 119.476 118.700 -0.180 0.000 2.491 37 N HA 0.179 4.919 4.740 -0.000 0.000 0.279 37 N C 1.047 176.420 175.510 -0.230 0.000 1.236 37 N CA -0.517 52.352 53.050 -0.302 0.000 0.982 37 N CB 0.082 38.452 38.487 -0.195 0.000 1.194 37 N HN 0.235 nan 8.380 nan 0.000 0.582 38 Y N -0.581 119.698 120.300 -0.036 0.000 2.241 38 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 38 Y C 1.945 177.836 175.900 -0.015 0.000 1.166 38 Y CA 1.370 59.449 58.100 -0.035 0.000 1.203 38 Y CB -0.615 37.828 38.460 -0.029 0.000 0.977 38 Y HN 0.614 nan 8.280 nan 0.000 0.529 39 D N -0.431 120.046 120.400 0.128 0.000 2.178 39 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 39 D C 1.830 178.167 176.300 0.063 0.000 0.980 39 D CA 1.244 55.293 54.000 0.082 0.000 0.842 39 D CB -0.802 40.031 40.800 0.054 0.000 0.948 39 D HN 0.304 nan 8.370 nan 0.000 0.472 40 V N 0.207 120.144 119.914 0.037 0.000 3.506 40 V HA -0.062 4.058 4.120 -0.000 0.000 0.263 40 V C 2.559 178.710 176.094 0.094 0.000 1.203 40 V CA 0.474 62.796 62.300 0.037 0.000 1.133 40 V CB -0.192 31.616 31.823 -0.026 0.000 0.802 40 V HN 0.193 nan 8.190 nan 0.000 0.459 41 Q N 0.531 120.379 119.800 0.081 0.000 2.077 41 Q HA -0.320 4.020 4.340 -0.000 0.000 0.206 41 Q C 2.225 178.355 176.000 0.217 0.000 0.989 41 Q CA 2.190 58.055 55.803 0.102 0.000 0.853 41 Q CB -0.013 28.752 28.738 0.044 0.000 0.907 41 Q HN 0.533 nan 8.270 nan 0.000 0.418 42 K N -0.736 119.769 120.400 0.175 0.000 2.097 42 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 42 K C 2.254 178.945 176.600 0.152 0.000 1.049 42 K CA 1.346 57.728 56.287 0.159 0.000 0.933 42 K CB -0.224 32.345 32.500 0.114 0.000 0.717 42 K HN 0.339 nan 8.250 nan 0.000 0.442 43 H N 0.527 119.644 119.070 0.079 0.000 2.389 43 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 43 H C 1.836 177.199 175.328 0.058 0.000 1.081 43 H CA 1.609 57.693 56.048 0.060 0.000 1.345 43 H CB 0.119 29.907 29.762 0.043 0.000 1.393 43 H HN 0.157 nan 8.280 nan 0.000 0.520 44 I N 0.578 121.297 120.570 0.250 0.000 2.315 44 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 44 I C 2.442 178.590 176.117 0.051 0.000 1.117 44 I CA 1.289 62.703 61.300 0.190 0.000 1.404 44 I CB -0.373 37.776 38.000 0.248 0.000 1.071 44 I HN 0.219 nan 8.210 nan 0.000 0.419 45 N N 1.378 120.109 118.700 0.051 0.000 2.166 45 N HA -0.243 4.497 4.740 -0.000 0.000 0.186 45 N C 1.866 177.305 175.510 -0.118 0.000 1.019 45 N CA 1.445 54.388 53.050 -0.179 0.000 0.856 45 N CB -0.063 38.399 38.487 -0.042 0.000 0.993 45 N HN 0.165 nan 8.380 nan 0.000 0.426 46 K N -0.276 120.093 120.400 -0.052 0.000 2.057 46 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 46 K C 1.871 178.437 176.600 -0.056 0.000 1.050 46 K CA 0.895 57.170 56.287 -0.020 0.000 0.935 46 K CB -0.210 32.251 32.500 -0.065 0.000 0.715 46 K HN 0.217 nan 8.250 nan 0.000 0.439 47 L N 1.000 122.161 121.223 -0.103 0.000 2.093 47 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 47 L C 2.098 178.926 176.870 -0.070 0.000 1.085 47 L CA 1.562 56.352 54.840 -0.083 0.000 0.755 47 L CB -0.513 41.525 42.059 -0.035 0.000 0.904 47 L HN 0.240 nan 8.230 nan 0.000 0.435 48 C N -0.252 118.989 119.300 -0.098 0.000 2.446 48 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 48 C C 2.778 177.694 174.990 -0.123 0.000 1.275 48 C CA 0.702 59.646 59.018 -0.124 0.000 1.727 48 C CB -1.823 25.772 27.740 -0.242 0.000 2.010 48 C HN 0.751 nan 8.230 nan 0.000 0.486 49 G N -0.095 108.636 108.800 -0.116 0.000 2.422 49 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 49 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 49 G C 1.612 176.531 174.900 0.032 0.000 1.146 49 G CA 0.639 45.696 45.100 -0.072 0.000 0.769 49 G HN 0.498 nan 8.290 nan 0.000 0.547 50 M N -0.276 119.323 119.600 -0.001 0.000 2.159 50 M HA 0.072 4.552 4.480 -0.000 0.000 0.263 50 M C 2.471 178.765 176.300 -0.009 0.000 1.063 50 M CA 1.051 56.326 55.300 -0.041 0.000 1.110 50 M CB -0.247 32.286 32.600 -0.112 0.000 1.374 50 M HN 0.158 nan 8.290 nan 0.000 0.411 51 L N -0.456 120.758 121.223 -0.014 0.000 2.156 51 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 51 L C 2.157 179.071 176.870 0.073 0.000 1.095 51 L CA 0.814 55.651 54.840 -0.004 0.000 0.770 51 L CB -0.357 41.718 42.059 0.026 0.000 0.914 51 L HN 0.290 nan 8.230 nan 0.000 0.439 52 L N -0.271 120.983 121.223 0.052 0.000 2.156 52 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 52 L C 2.359 179.378 176.870 0.248 0.000 1.095 52 L CA 0.994 55.873 54.840 0.064 0.000 0.770 52 L CB -0.271 41.593 42.059 -0.324 0.000 0.914 52 L HN 0.338 nan 8.230 nan 0.000 0.439 53 I N -4.041 116.682 120.570 0.255 0.000 2.876 53 I HA 0.018 4.188 4.170 -0.000 0.000 0.264 53 I C 0.655 176.887 176.117 0.193 0.000 1.204 53 I CA 0.250 61.736 61.300 0.310 0.000 1.485 53 I CB -0.533 37.680 38.000 0.356 0.000 1.103 53 I HN -0.110 nan 8.210 nan 0.000 0.446 54 T N 3.586 118.215 114.554 0.126 0.000 2.784 54 T HA 0.033 4.383 4.350 -0.000 0.000 0.291 54 T C 0.145 174.891 174.700 0.077 0.000 0.942 54 T CA -0.009 62.134 62.100 0.072 0.000 1.161 54 T CB 0.107 68.981 68.868 0.010 0.000 0.885 54 T HN 0.350 nan 8.240 nan 0.000 0.534 55 E N 3.452 123.695 120.200 0.073 0.000 2.324 55 E HA -0.034 4.316 4.350 -0.000 0.000 0.271 55 E C -0.257 176.371 176.600 0.047 0.000 1.028 55 E CA -0.326 56.115 56.400 0.068 0.000 0.890 55 E CB 0.252 29.986 29.700 0.056 0.000 1.004 55 E HN 0.605 nan 8.360 nan 0.000 0.431 56 D N 1.898 122.332 120.400 0.057 0.000 2.746 56 D HA -0.193 4.447 4.640 -0.000 0.000 0.241 56 D C -0.605 175.695 176.300 0.001 0.000 1.140 56 D CA 0.856 54.882 54.000 0.042 0.000 0.707 56 D CB -1.171 39.649 40.800 0.034 0.000 1.034 56 D HN 0.505 nan 8.370 nan 0.000 0.423 57 A N 0.973 123.769 122.820 -0.039 0.000 2.386 57 A HA 0.305 4.625 4.320 -0.000 0.000 0.248 57 A C 0.748 178.173 177.584 -0.265 0.000 1.082 57 A CA -0.229 51.689 52.037 -0.198 0.000 0.789 57 A CB 0.512 19.290 19.000 -0.371 0.000 1.025 57 A HN 0.261 nan 8.150 nan 0.000 0.490 58 N N 0.580 119.144 118.700 -0.227 0.000 2.482 58 N HA 0.091 4.831 4.740 -0.000 0.000 0.242 58 N C -0.123 175.271 175.510 -0.194 0.000 1.100 58 N CA -0.084 52.885 53.050 -0.135 0.000 0.946 58 N CB -0.007 38.469 38.487 -0.019 0.000 1.227 58 N HN 0.559 nan 8.380 nan 0.000 0.508 59 H N 2.323 121.376 119.070 -0.029 0.000 2.708 59 H HA 0.045 4.601 4.556 -0.000 0.000 0.309 59 H C 1.083 176.310 175.328 -0.169 0.000 1.084 59 H CA 0.069 56.078 56.048 -0.065 0.000 1.165 59 H CB 0.416 30.147 29.762 -0.051 0.000 1.388 59 H HN 0.606 nan 8.280 nan 0.000 0.553 60 K N 0.430 120.700 120.400 -0.217 0.000 2.217 60 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 60 K C 0.391 176.572 176.600 -0.698 0.000 1.051 60 K CA 1.027 56.980 56.287 -0.556 0.000 0.952 60 K CB 0.223 32.172 32.500 -0.919 0.000 0.736 60 K HN 0.142 nan 8.250 nan 0.000 0.453 61 F N -0.755 119.143 119.950 -0.086 0.000 2.682 61 F HA 0.159 4.686 4.527 -0.000 0.000 0.308 61 F C 1.825 177.524 175.800 -0.169 0.000 1.093 61 F CA -0.096 57.835 58.000 -0.115 0.000 1.244 61 F CB 0.230 39.175 39.000 -0.091 0.000 1.052 61 F HN -0.136 nan 8.300 nan 0.000 0.573 62 T N -0.175 114.355 114.554 -0.041 0.000 2.833 62 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 62 T C 2.456 176.818 174.700 -0.563 0.000 1.054 62 T CA 1.544 63.556 62.100 -0.148 0.000 1.135 62 T CB -0.738 68.156 68.868 0.043 0.000 0.869 62 T HN 0.470 nan 8.240 nan 0.000 0.466 63 G N 1.619 109.934 108.800 -0.808 0.000 2.418 63 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 63 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 63 G C 1.462 175.919 174.900 -0.738 0.000 1.158 63 G CA 0.318 44.599 45.100 -1.366 0.000 0.771 63 G HN 0.402 nan 8.290 nan 0.000 0.545 64 L N 0.390 121.392 121.223 -0.368 0.000 2.072 64 L HA 0.123 4.463 4.340 -0.000 0.000 0.205 64 L C 2.755 179.517 176.870 -0.181 0.000 1.079 64 L CA 1.317 56.033 54.840 -0.207 0.000 0.752 64 L CB -0.556 41.476 42.059 -0.046 0.000 0.906 64 L HN 0.229 nan 8.230 nan 0.000 0.436 65 I N 0.144 120.637 120.570 -0.129 0.000 2.226 65 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 65 I C 2.629 178.724 176.117 -0.037 0.000 1.100 65 I CA 1.235 62.496 61.300 -0.065 0.000 1.374 65 I CB -0.724 37.258 38.000 -0.030 0.000 1.057 65 I HN 0.325 nan 8.210 nan 0.000 0.413 66 G N 0.562 109.337 108.800 -0.042 0.000 2.440 66 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 66 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 66 G C 1.647 176.621 174.900 0.123 0.000 1.154 66 G CA 0.519 45.733 45.100 0.190 0.000 0.767 66 G HN 0.115 nan 8.290 nan 0.000 0.552 67 M N 0.201 119.779 119.600 -0.038 0.000 2.159 67 M HA 0.123 4.603 4.480 -0.000 0.000 0.263 67 M C 2.630 178.766 176.300 -0.274 0.000 1.063 67 M CA 0.852 56.008 55.300 -0.239 0.000 1.110 67 M CB -1.023 31.166 32.600 -0.684 0.000 1.374 67 M HN 0.201 nan 8.290 nan 0.000 0.411 68 L N -1.922 119.184 121.223 -0.195 0.000 2.083 68 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 68 L C 2.498 179.314 176.870 -0.090 0.000 1.083 68 L CA 1.180 55.941 54.840 -0.131 0.000 0.752 68 L CB -0.883 41.134 42.059 -0.070 0.000 0.899 68 L HN 0.175 nan 8.230 nan 0.000 0.433 69 Y N 0.651 120.851 120.300 -0.167 0.000 2.200 69 Y HA -0.228 4.322 4.550 -0.000 0.000 0.290 69 Y C 2.480 178.190 175.900 -0.317 0.000 1.137 69 Y CA 1.121 59.115 58.100 -0.176 0.000 1.163 69 Y CB -0.252 38.131 38.460 -0.129 0.000 0.988 69 Y HN 0.097 nan 8.280 nan 0.000 0.518 70 A N 0.005 122.530 122.820 -0.491 0.000 1.933 70 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 70 A C 2.292 179.502 177.584 -0.624 0.000 1.175 70 A CA 1.919 53.320 52.037 -1.061 0.000 0.628 70 A CB -0.713 17.679 19.000 -1.014 0.000 0.814 70 A HN 0.561 nan 8.150 nan 0.000 0.444 71 M N 0.223 119.611 119.600 -0.354 0.000 2.200 71 M HA -0.117 4.363 4.480 -0.000 0.000 0.265 71 M C 2.419 178.576 176.300 -0.240 0.000 1.066 71 M CA 1.631 56.800 55.300 -0.217 0.000 1.127 71 M CB -0.288 32.219 32.600 -0.155 0.000 1.379 71 M HN 0.636 nan 8.290 nan 0.000 0.420 72 S N 0.102 115.636 115.700 -0.278 0.000 2.453 72 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 72 S C 1.878 176.322 174.600 -0.261 0.000 1.005 72 S CA 0.564 58.604 58.200 -0.267 0.000 0.949 72 S CB -0.347 62.736 63.200 -0.195 0.000 0.774 72 S HN 0.445 nan 8.310 nan 0.000 0.510 73 R N 0.505 120.817 120.500 -0.312 0.000 2.093 73 R HA 0.248 4.588 4.340 -0.000 0.000 0.224 73 R C 2.233 178.581 176.300 0.079 0.000 1.101 73 R CA 1.075 57.100 56.100 -0.126 0.000 0.979 73 R CB -0.485 29.715 30.300 -0.166 0.000 0.877 73 R HN 0.414 nan 8.270 nan 0.000 0.441 74 L N -0.149 121.073 121.223 -0.001 0.000 2.109 74 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 74 L C 0.844 177.651 176.870 -0.105 0.000 1.086 74 L CA 0.755 55.621 54.840 0.044 0.000 0.760 74 L CB -0.427 41.652 42.059 0.034 0.000 0.910 74 L HN 0.372 nan 8.230 nan 0.000 0.437 75 G N -0.314 108.225 108.800 -0.435 0.000 2.999 75 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 75 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 75 G C 0.419 175.059 174.900 -0.435 0.000 1.057 75 G CA 0.070 44.613 45.100 -0.928 0.000 0.784 75 G HN 0.230 nan 8.290 nan 0.000 0.575 76 R N 0.920 121.211 120.500 -0.349 0.000 2.261 76 R HA -0.296 4.044 4.340 -0.000 0.000 0.252 76 R C 2.254 178.491 176.300 -0.106 0.000 1.116 76 R CA 2.968 58.964 56.100 -0.175 0.000 0.942 76 R CB -0.456 29.762 30.300 -0.136 0.000 0.932 76 R HN 0.840 nan 8.270 nan 0.000 0.441 77 E N -0.526 119.621 120.200 -0.089 0.000 2.049 77 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 77 E C 1.882 178.470 176.600 -0.019 0.000 1.007 77 E CA 1.671 58.052 56.400 -0.032 0.000 0.809 77 E CB -0.179 29.524 29.700 0.004 0.000 0.749 77 E HN 0.427 nan 8.360 nan 0.000 0.450 78 D N -0.619 119.771 120.400 -0.017 0.000 2.117 78 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 78 D C 2.087 178.387 176.300 -0.000 0.000 0.982 78 D CA 1.519 55.522 54.000 0.005 0.000 0.828 78 D CB -0.342 40.480 40.800 0.035 0.000 0.967 78 D HN 0.172 nan 8.370 nan 0.000 0.464 79 T N 0.034 114.577 114.554 -0.019 0.000 2.720 79 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 79 T C 2.279 176.989 174.700 0.018 0.000 1.037 79 T CA 0.965 63.068 62.100 0.005 0.000 1.144 79 T CB -0.330 68.532 68.868 -0.010 0.000 0.864 79 T HN 0.089 nan 8.240 nan 0.000 0.444 80 I N 0.605 121.174 120.570 -0.002 0.000 2.226 80 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 80 I C 2.783 178.901 176.117 0.002 0.000 1.100 80 I CA 1.588 62.888 61.300 0.000 0.000 1.374 80 I CB -0.371 37.620 38.000 -0.014 0.000 1.057 80 I HN 0.298 nan 8.210 nan 0.000 0.413 81 K N 1.580 121.978 120.400 -0.003 0.000 2.063 81 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 81 K C 2.239 178.831 176.600 -0.013 0.000 1.048 81 K CA 1.868 58.151 56.287 -0.008 0.000 0.928 81 K CB -0.232 32.264 32.500 -0.006 0.000 0.713 81 K HN 0.471 nan 8.250 nan 0.000 0.442 82 I N -0.900 119.662 120.570 -0.012 0.000 2.394 82 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 82 I C 1.599 177.726 176.117 0.016 0.000 1.136 82 I CA 1.003 62.275 61.300 -0.047 0.000 1.425 82 I CB -0.121 37.848 38.000 -0.052 0.000 1.079 82 I HN 0.101 nan 8.210 nan 0.000 0.425 83 L N 1.414 122.678 121.223 0.067 0.000 2.072 83 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 83 L C 2.845 179.809 176.870 0.158 0.000 1.079 83 L CA 1.662 56.582 54.840 0.134 0.000 0.752 83 L CB -1.323 40.783 42.059 0.078 0.000 0.906 83 L HN 0.344 nan 8.230 nan 0.000 0.436 84 R N -0.471 120.065 120.500 0.059 0.000 2.090 84 R HA -0.117 4.223 4.340 -0.000 0.000 0.228 84 R C 1.702 178.005 176.300 0.005 0.000 1.110 84 R CA 1.162 57.270 56.100 0.015 0.000 0.973 84 R CB -0.170 30.112 30.300 -0.030 0.000 0.869 84 R HN 0.343 nan 8.270 nan 0.000 0.440 85 D N 0.759 121.159 120.400 -0.001 0.000 2.219 85 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 85 D C 1.653 177.948 176.300 -0.008 0.000 0.970 85 D CA 1.129 55.118 54.000 -0.018 0.000 0.851 85 D CB -0.067 40.705 40.800 -0.046 0.000 0.943 85 D HN 0.211 nan 8.370 nan 0.000 0.488 86 A N -0.160 122.684 122.820 0.041 0.000 2.014 86 A HA 0.305 4.625 4.320 -0.000 0.000 0.218 86 A C 1.675 179.216 177.584 -0.072 0.000 1.163 86 A CA 1.447 53.537 52.037 0.089 0.000 0.652 86 A CB -0.128 19.065 19.000 0.322 0.000 0.808 86 A HN 0.290 nan 8.150 nan 0.000 0.449 87 G N -2.500 106.234 108.800 -0.111 0.000 2.237 87 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.153 87 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.153 87 G C -0.469 174.194 174.900 -0.395 0.000 1.039 87 G CA -0.186 44.766 45.100 -0.247 0.000 0.719 87 G HN 0.379 nan 8.290 nan 0.000 0.491 88 Y N 0.108 120.418 120.300 0.016 0.000 2.446 88 Y HA 0.582 5.132 4.550 -0.000 0.000 0.345 88 Y C 0.610 176.509 175.900 -0.003 0.000 0.984 88 Y CA -1.023 57.087 58.100 0.017 0.000 1.058 88 Y CB 1.393 39.836 38.460 -0.029 0.000 1.220 88 Y HN 0.229 nan 8.280 nan 0.000 0.455 89 H N 3.102 122.238 119.070 0.111 0.000 2.782 89 H HA 0.399 4.955 4.556 -0.000 0.000 0.285 89 H C -0.781 174.563 175.328 0.026 0.000 1.093 89 H CA -0.211 55.865 56.048 0.047 0.000 1.410 89 H CB 0.904 30.681 29.762 0.025 0.000 1.439 89 H HN 0.530 nan 8.280 nan 0.000 0.469 90 V N 2.445 122.382 119.914 0.038 0.000 2.417 90 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 90 V C -0.013 176.087 176.094 0.010 0.000 1.024 90 V CA -1.142 61.164 62.300 0.010 0.000 0.861 90 V CB 1.770 33.584 31.823 -0.014 0.000 0.985 90 V HN 0.496 nan 8.190 nan 0.000 0.436 91 K N 4.608 125.013 120.400 0.008 0.000 2.244 91 K HA 0.718 5.038 4.320 -0.000 0.000 0.263 91 K C 0.188 176.786 176.600 -0.003 0.000 1.103 91 K CA 0.109 56.401 56.287 0.008 0.000 0.966 91 K CB 0.477 32.984 32.500 0.012 0.000 1.429 91 K HN 1.122 nan 8.250 nan 0.000 0.434 92 A N 4.021 126.838 122.820 -0.005 0.000 2.450 92 A HA 0.199 4.519 4.320 -0.000 0.000 0.255 92 A C -0.337 177.242 177.584 -0.009 0.000 1.096 92 A CA -0.364 51.669 52.037 -0.007 0.000 0.778 92 A CB -0.032 18.961 19.000 -0.012 0.000 1.031 92 A HN 0.808 nan 8.150 nan 0.000 0.494 93 N N 1.868 120.563 118.700 -0.008 0.000 2.424 93 N HA 0.469 5.209 4.740 -0.000 0.000 0.271 93 N C 0.076 175.573 175.510 -0.021 0.000 0.985 93 N CA 0.233 53.275 53.050 -0.013 0.000 0.921 93 N CB 1.322 39.803 38.487 -0.009 0.000 1.149 93 N HN 0.674 nan 8.380 nan 0.000 0.492 94 G N 2.109 110.894 108.800 -0.025 0.000 2.358 94 G HA2 0.329 4.289 3.960 -0.000 0.000 0.273 94 G HA3 0.329 4.289 3.960 -0.000 0.000 0.273 94 G C -0.367 174.510 174.900 -0.039 0.000 1.215 94 G CA -0.370 44.711 45.100 -0.033 0.000 0.910 94 G HN 0.469 nan 8.290 nan 0.000 0.467 95 V N 4.350 124.234 119.914 -0.049 0.000 2.385 95 V HA 0.285 4.405 4.120 -0.000 0.000 0.269 95 V C -0.494 175.560 176.094 -0.066 0.000 1.043 95 V CA -0.581 61.683 62.300 -0.061 0.000 0.906 95 V CB 1.006 32.790 31.823 -0.066 0.000 0.995 95 V HN 0.673 nan 8.190 nan 0.000 0.467 96 D N 3.077 123.434 120.400 -0.073 0.000 2.527 96 D HA 0.502 5.142 4.640 -0.000 0.000 0.233 96 D C -0.698 175.538 176.300 -0.107 0.000 1.063 96 D CA -0.406 53.551 54.000 -0.072 0.000 0.880 96 D CB 2.664 43.436 40.800 -0.046 0.000 1.457 96 D HN 0.246 nan 8.370 nan 0.000 0.475 97 V N 1.185 121.034 119.914 -0.108 0.000 2.432 97 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 97 V C 0.459 176.518 176.094 -0.058 0.000 1.043 97 V CA -0.193 62.024 62.300 -0.139 0.000 0.925 97 V CB 0.960 32.703 31.823 -0.134 0.000 0.985 97 V HN 0.744 nan 8.190 nan 0.000 0.466 98 T N 0.439 114.969 114.554 -0.040 0.000 2.900 98 T HA 0.530 4.880 4.350 -0.000 0.000 0.295 98 T C -0.359 174.375 174.700 0.055 0.000 1.044 98 T CA -0.725 61.380 62.100 0.009 0.000 0.995 98 T CB 1.717 70.591 68.868 0.011 0.000 1.072 98 T HN 0.485 nan 8.240 nan 0.000 0.473 99 T N 2.356 116.951 114.554 0.069 0.000 2.743 99 T HA 0.366 4.716 4.350 -0.000 0.000 0.293 99 T C -0.579 174.204 174.700 0.138 0.000 0.945 99 T CA -0.313 61.846 62.100 0.098 0.000 1.030 99 T CB 0.044 68.945 68.868 0.055 0.000 0.912 99 T HN 0.821 nan 8.240 nan 0.000 0.483 100 H N 2.599 121.725 119.070 0.093 0.000 2.481 100 H HA 0.476 5.032 4.556 -0.000 0.000 0.333 100 H C -0.233 175.183 175.328 0.146 0.000 1.066 100 H CA -0.824 55.282 56.048 0.097 0.000 1.209 100 H CB 0.625 30.434 29.762 0.080 0.000 1.445 100 H HN 0.425 nan 8.280 nan 0.000 0.488 101 R N 4.389 124.639 120.500 -0.417 0.000 2.229 101 R HA 0.277 4.617 4.340 -0.000 0.000 0.332 101 R C -0.845 175.210 176.300 -0.408 0.000 0.989 101 R CA -0.586 55.351 56.100 -0.271 0.000 0.842 101 R CB 1.316 31.526 30.300 -0.150 0.000 1.119 101 R HN 0.645 nan 8.270 nan 0.000 0.456 102 Q N 2.225 121.951 119.800 -0.124 0.000 2.289 102 Q HA 0.157 4.497 4.340 -0.000 0.000 0.270 102 Q C -1.574 174.472 176.000 0.077 0.000 1.038 102 Q CA -0.907 54.887 55.803 -0.015 0.000 0.812 102 Q CB 2.030 30.840 28.738 0.120 0.000 1.300 102 Q HN 0.610 nan 8.270 nan 0.000 0.427 103 D N 3.856 124.281 120.400 0.042 0.000 2.422 103 D HA 0.301 4.941 4.640 -0.000 0.000 0.227 103 D C -0.595 175.741 176.300 0.060 0.000 1.190 103 D CA -0.172 53.854 54.000 0.044 0.000 0.905 103 D CB 0.326 41.136 40.800 0.018 0.000 1.034 103 D HN 0.251 nan 8.370 nan 0.000 0.507 104 I N 2.694 123.317 120.570 0.089 0.000 2.315 104 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 104 I C 0.239 176.390 176.117 0.057 0.000 1.006 104 I CA -0.503 60.848 61.300 0.084 0.000 1.265 104 I CB 0.566 38.649 38.000 0.138 0.000 1.387 104 I HN 0.322 nan 8.210 nan 0.000 0.475 105 N N 5.497 124.220 118.700 0.039 0.000 2.740 105 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 105 N C 0.959 176.481 175.510 0.021 0.000 1.062 105 N CA 1.017 54.083 53.050 0.027 0.000 0.704 105 N CB -1.121 37.383 38.487 0.028 0.000 0.968 105 N HN 1.148 nan 8.380 nan 0.000 0.547 106 G N -0.684 108.128 108.800 0.020 0.000 2.640 106 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.226 106 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.226 106 G C 0.042 174.949 174.900 0.011 0.000 1.222 106 G CA 0.706 45.814 45.100 0.013 0.000 0.729 106 G HN 0.479 nan 8.290 nan 0.000 0.516 107 K N 2.056 122.463 120.400 0.012 0.000 2.383 107 K HA 0.360 4.680 4.320 -0.000 0.000 0.286 107 K C 0.269 176.873 176.600 0.008 0.000 1.051 107 K CA -0.141 56.149 56.287 0.005 0.000 0.974 107 K CB 1.090 33.591 32.500 0.001 0.000 0.968 107 K HN 0.463 nan 8.250 nan 0.000 0.475 108 E N 4.399 124.597 120.200 -0.005 0.000 2.299 108 E HA 0.023 4.373 4.350 -0.000 0.000 0.272 108 E C -0.590 175.993 176.600 -0.029 0.000 1.043 108 E CA 0.147 56.541 56.400 -0.010 0.000 0.895 108 E CB 0.543 30.230 29.700 -0.022 0.000 1.011 108 E HN 0.354 nan 8.360 nan 0.000 0.432 109 M N 3.574 123.164 119.600 -0.016 0.000 2.535 109 M HA 0.385 4.865 4.480 -0.000 0.000 0.314 109 M C -0.440 175.767 176.300 -0.155 0.000 1.153 109 M CA -0.838 54.392 55.300 -0.117 0.000 0.924 109 M CB 2.238 34.757 32.600 -0.134 0.000 1.710 109 M HN 0.179 nan 8.290 nan 0.000 0.451 110 K N 1.595 121.804 120.400 -0.318 0.000 2.159 110 K HA 0.716 5.036 4.320 -0.000 0.000 0.266 110 K C -1.637 174.690 176.600 -0.454 0.000 0.975 110 K CA -0.250 55.901 56.287 -0.226 0.000 0.865 110 K CB 1.537 33.951 32.500 -0.144 0.000 1.087 110 K HN 0.399 nan 8.250 nan 0.000 0.446 111 F N 0.871 120.843 119.950 0.036 0.000 2.569 111 F HA 0.198 4.725 4.527 -0.000 0.000 0.312 111 F C 0.124 175.974 175.800 0.083 0.000 1.109 111 F CA -0.950 57.085 58.000 0.058 0.000 0.919 111 F CB 1.915 40.965 39.000 0.083 0.000 1.211 111 F HN 0.242 nan 8.300 nan 0.000 0.446 112 E N 3.414 123.783 120.200 0.282 0.000 2.044 112 E HA 0.406 4.756 4.350 -0.000 0.000 0.282 112 E C -0.608 176.192 176.600 0.333 0.000 1.031 112 E CA -0.225 56.334 56.400 0.264 0.000 0.824 112 E CB 1.532 31.398 29.700 0.276 0.000 1.076 112 E HN 0.468 nan 8.360 nan 0.000 0.395 113 V N 0.791 120.798 119.914 0.156 0.000 3.019 113 V HA 0.607 4.727 4.120 -0.000 0.000 0.317 113 V C -0.051 175.964 176.094 -0.132 0.000 1.094 113 V CA -1.109 61.218 62.300 0.044 0.000 1.000 113 V CB 1.668 33.489 31.823 -0.003 0.000 1.060 113 V HN 0.415 nan 8.190 nan 0.000 0.443 114 L N 1.796 122.924 121.223 -0.158 0.000 2.322 114 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 114 L C 0.676 177.477 176.870 -0.116 0.000 1.036 114 L CA -0.488 54.238 54.840 -0.190 0.000 0.807 114 L CB 2.120 44.069 42.059 -0.184 0.000 1.226 114 L HN 0.940 nan 8.230 nan 0.000 0.433 115 T N 1.254 115.749 114.554 -0.099 0.000 3.455 115 T HA 0.467 4.817 4.350 -0.000 0.000 0.286 115 T C -0.286 174.376 174.700 -0.063 0.000 1.157 115 T CA -0.389 61.668 62.100 -0.072 0.000 1.090 115 T CB -0.854 67.981 68.868 -0.055 0.000 1.112 115 T HN 0.265 nan 8.240 nan 0.000 0.779 116 L N 1.982 123.165 121.223 -0.067 0.000 2.334 116 L HA 0.686 5.026 4.340 -0.000 0.000 0.276 116 L C 1.381 178.224 176.870 -0.045 0.000 1.014 116 L CA -1.130 53.678 54.840 -0.052 0.000 0.815 116 L CB 1.531 43.556 42.059 -0.057 0.000 1.268 116 L HN 0.529 nan 8.230 nan 0.000 0.428 117 A N 1.047 123.852 122.820 -0.025 0.000 1.903 117 A HA -0.070 4.250 4.320 -0.000 0.000 0.213 117 A C 2.184 179.763 177.584 -0.007 0.000 1.185 117 A CA 1.284 53.311 52.037 -0.016 0.000 0.628 117 A CB -0.449 18.549 19.000 -0.004 0.000 0.830 117 A HN 0.811 nan 8.150 nan 0.000 0.446 118 S N -1.259 114.443 115.700 0.004 0.000 2.402 118 S HA 0.107 4.577 4.470 -0.000 0.000 0.229 118 S C 0.385 174.991 174.600 0.009 0.000 1.021 118 S CA 0.605 58.818 58.200 0.023 0.000 0.974 118 S CB -0.286 62.937 63.200 0.038 0.000 0.800 118 S HN 0.226 nan 8.310 nan 0.000 0.484 119 L N 2.732 123.931 121.223 -0.039 0.000 2.349 119 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 119 L C -0.436 176.350 176.870 -0.140 0.000 0.996 119 L CA -0.062 54.712 54.840 -0.109 0.000 0.825 119 L CB 1.742 43.724 42.059 -0.128 0.000 1.243 119 L HN 0.089 nan 8.230 nan 0.000 0.412 120 T N 0.404 114.851 114.554 -0.179 0.000 2.918 120 T HA 0.131 4.481 4.350 -0.000 0.000 0.302 120 T C 1.481 176.049 174.700 -0.220 0.000 1.045 120 T CA 0.170 62.165 62.100 -0.175 0.000 1.114 120 T CB 0.693 69.463 68.868 -0.163 0.000 0.965 120 T HN 0.789 nan 8.240 nan 0.000 0.540 121 T N -0.390 114.032 114.554 -0.221 0.000 2.915 121 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 121 T C 1.486 175.984 174.700 -0.337 0.000 1.071 121 T CA 0.578 62.508 62.100 -0.284 0.000 1.132 121 T CB -0.139 68.519 68.868 -0.351 0.000 0.878 121 T HN 0.600 nan 8.240 nan 0.000 0.479 122 E N 1.760 121.787 120.200 -0.289 0.000 2.152 122 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 122 E C 2.282 178.726 176.600 -0.260 0.000 0.983 122 E CA 0.991 57.239 56.400 -0.253 0.000 0.818 122 E CB -0.493 29.103 29.700 -0.173 0.000 0.758 122 E HN 0.789 nan 8.360 nan 0.000 0.467 123 I N -1.121 119.273 120.570 -0.293 0.000 2.716 123 I HA -0.074 4.096 4.170 -0.000 0.000 0.259 123 I C 2.140 178.033 176.117 -0.372 0.000 1.172 123 I CA 0.954 62.030 61.300 -0.372 0.000 1.478 123 I CB -0.125 37.522 38.000 -0.588 0.000 1.104 123 I HN -0.157 nan 8.210 nan 0.000 0.439 124 Q N 1.198 120.804 119.800 -0.323 0.000 2.079 124 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 124 Q C 2.384 178.235 176.000 -0.248 0.000 0.974 124 Q CA 2.280 57.935 55.803 -0.247 0.000 0.840 124 Q CB -0.377 28.253 28.738 -0.180 0.000 0.898 124 Q HN 0.835 nan 8.270 nan 0.000 0.430 125 I N -1.320 119.034 120.570 -0.359 0.000 2.315 125 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 125 I C 1.656 177.512 176.117 -0.436 0.000 1.117 125 I CA 1.337 62.271 61.300 -0.610 0.000 1.404 125 I CB -0.371 37.032 38.000 -0.994 0.000 1.071 125 I HN 0.006 nan 8.210 nan 0.000 0.419 126 N N 1.478 120.001 118.700 -0.295 0.000 2.309 126 N HA -0.045 4.695 4.740 -0.000 0.000 0.182 126 N C 1.941 177.375 175.510 -0.126 0.000 1.018 126 N CA 1.542 54.483 53.050 -0.182 0.000 0.876 126 N CB -0.158 38.240 38.487 -0.148 0.000 0.972 126 N HN 0.490 nan 8.380 nan 0.000 0.434 127 I N 1.037 121.522 120.570 -0.142 0.000 2.252 127 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 127 I C 2.439 178.511 176.117 -0.074 0.000 1.102 127 I CA 0.979 62.219 61.300 -0.101 0.000 1.385 127 I CB -0.123 37.811 38.000 -0.110 0.000 1.064 127 I HN 0.110 nan 8.210 nan 0.000 0.414 128 E N 1.434 121.594 120.200 -0.067 0.000 2.106 128 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 128 E C 2.261 178.892 176.600 0.052 0.000 0.984 128 E CA 1.103 57.504 56.400 0.001 0.000 0.806 128 E CB 0.010 29.788 29.700 0.130 0.000 0.750 128 E HN 0.400 nan 8.360 nan 0.000 0.458 129 I N 1.202 121.802 120.570 0.049 0.000 2.142 129 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 129 I C 2.252 178.390 176.117 0.036 0.000 1.078 129 I CA 1.192 62.536 61.300 0.075 0.000 1.343 129 I CB -0.144 37.876 38.000 0.032 0.000 1.046 129 I HN 0.120 nan 8.210 nan 0.000 0.405 130 E N 0.394 120.596 120.200 0.004 0.000 2.204 130 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 130 E C 2.327 178.938 176.600 0.017 0.000 0.989 130 E CA 1.479 57.882 56.400 0.006 0.000 0.824 130 E CB -0.293 29.400 29.700 -0.011 0.000 0.756 130 E HN 0.569 nan 8.360 nan 0.000 0.477 131 S N 0.757 116.458 115.700 0.003 0.000 2.371 131 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 131 S C 2.014 176.642 174.600 0.046 0.000 1.029 131 S CA 0.431 58.636 58.200 0.009 0.000 0.978 131 S CB -0.176 62.988 63.200 -0.060 0.000 0.833 131 S HN 0.119 nan 8.310 nan 0.000 0.466 132 R N 1.419 121.931 120.500 0.020 0.000 2.096 132 R HA 0.048 4.388 4.340 -0.000 0.000 0.235 132 R C 2.515 178.882 176.300 0.112 0.000 1.127 132 R CA 1.528 57.657 56.100 0.048 0.000 0.968 132 R CB -0.232 30.079 30.300 0.018 0.000 0.861 132 R HN 0.493 nan 8.270 nan 0.000 0.440 133 K N -0.161 120.287 120.400 0.080 0.000 2.026 133 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 133 K C 2.153 178.802 176.600 0.082 0.000 1.048 133 K CA 1.595 57.925 56.287 0.071 0.000 0.929 133 K CB -0.043 32.486 32.500 0.048 0.000 0.713 133 K HN 0.007 nan 8.250 nan 0.000 0.439 134 S N 0.144 115.899 115.700 0.090 0.000 2.428 134 S HA -0.124 4.346 4.470 -0.000 0.000 0.230 134 S C 1.628 176.301 174.600 0.121 0.000 1.014 134 S CA 0.756 59.011 58.200 0.091 0.000 0.957 134 S CB -0.221 63.034 63.200 0.092 0.000 0.784 134 S HN 0.328 nan 8.310 nan 0.000 0.499 135 Y N 3.023 123.344 120.300 0.035 0.000 2.243 135 Y HA -0.127 4.423 4.550 0.000 0.000 0.293 135 Y C 2.169 178.088 175.900 0.032 0.000 1.124 135 Y CA 1.794 59.923 58.100 0.048 0.000 1.159 135 Y CB -0.166 38.328 38.460 0.055 0.000 1.008 135 Y HN 0.225 nan 8.280 nan 0.000 0.527 136 K N 0.411 120.919 120.400 0.179 0.000 2.148 136 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 136 K C 2.081 178.678 176.600 -0.006 0.000 1.050 136 K CA 1.733 58.071 56.287 0.084 0.000 0.942 136 K CB -0.273 32.294 32.500 0.111 0.000 0.724 136 K HN 0.179 nan 8.250 nan 0.000 0.446 137 K N 0.543 120.942 120.400 -0.001 0.000 2.103 137 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 137 K C 2.141 178.703 176.600 -0.064 0.000 1.052 137 K CA 1.278 57.553 56.287 -0.020 0.000 0.945 137 K CB -0.065 32.436 32.500 0.001 0.000 0.722 137 K HN 0.306 nan 8.250 nan 0.000 0.443 138 M N 0.553 120.093 119.600 -0.100 0.000 2.200 138 M HA -0.114 4.366 4.480 -0.000 0.000 0.265 138 M C 1.864 178.030 176.300 -0.223 0.000 1.066 138 M CA 1.034 56.236 55.300 -0.163 0.000 1.127 138 M CB 0.101 32.593 32.600 -0.181 0.000 1.379 138 M HN 0.181 nan 8.290 nan 0.000 0.420 139 L N 0.393 121.457 121.223 -0.265 0.000 2.156 139 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 139 L C 2.183 178.976 176.870 -0.128 0.000 1.095 139 L CA 1.694 56.393 54.840 -0.235 0.000 0.770 139 L CB -0.425 41.494 42.059 -0.233 0.000 0.914 139 L HN 0.221 nan 8.230 nan 0.000 0.439 140 K N -0.851 119.492 120.400 -0.094 0.000 2.167 140 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 140 K C 1.859 178.419 176.600 -0.067 0.000 1.052 140 K CA 1.158 57.408 56.287 -0.061 0.000 0.956 140 K CB 0.151 32.627 32.500 -0.040 0.000 0.735 140 K HN 0.396 nan 8.250 nan 0.000 0.451 141 E N -0.044 120.103 120.200 -0.087 0.000 2.086 141 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 141 E C 1.638 178.175 176.600 -0.105 0.000 0.975 141 E CA 1.219 57.566 56.400 -0.088 0.000 0.813 141 E CB 0.208 29.852 29.700 -0.094 0.000 0.768 141 E HN 0.379 nan 8.360 nan 0.000 0.457 142 M N -2.718 116.800 119.600 -0.136 0.000 2.313 142 M HA 0.423 4.903 4.480 -0.000 0.000 0.273 142 M C 1.286 177.517 176.300 -0.115 0.000 1.049 142 M CA 0.648 55.861 55.300 -0.145 0.000 1.004 142 M CB 1.227 33.694 32.600 -0.221 0.000 1.461 142 M HN 0.161 nan 8.290 nan 0.000 0.514 143 G N 2.043 110.784 108.800 -0.099 0.000 5.229 143 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.250 143 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.250 143 G C 0.001 174.856 174.900 -0.075 0.000 1.380 143 G CA 0.679 45.735 45.100 -0.072 0.000 0.933 143 G HN 0.668 nan 8.290 nan 0.000 0.731 144 E N 0.621 120.778 120.200 -0.073 0.000 2.187 144 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 144 E C 0.106 176.659 176.600 -0.077 0.000 0.896 144 E CA -0.456 55.911 56.400 -0.055 0.000 0.766 144 E CB 1.864 31.551 29.700 -0.023 0.000 1.142 144 E HN 0.891 nan 8.360 nan 0.000 0.408 145 V N 2.018 121.887 119.914 -0.075 0.000 2.385 145 V HA 0.668 4.788 4.120 -0.000 0.000 0.269 145 V C 0.434 176.559 176.094 0.051 0.000 1.043 145 V CA -0.705 61.557 62.300 -0.063 0.000 0.906 145 V CB 0.546 32.280 31.823 -0.149 0.000 0.995 145 V HN 0.732 nan 8.190 nan 0.000 0.467 146 A N 5.869 128.762 122.820 0.121 0.000 2.406 146 A HA 0.524 4.844 4.320 -0.000 0.000 0.243 146 A C -0.994 176.675 177.584 0.141 0.000 1.082 146 A CA -0.950 51.187 52.037 0.166 0.000 0.786 146 A CB -0.186 18.976 19.000 0.271 0.000 1.029 146 A HN 0.761 nan 8.150 nan 0.000 0.495 147 P HA -0.114 nan 4.420 nan 0.000 0.221 147 P C 0.637 177.943 177.300 0.010 0.000 1.145 147 P CA 1.470 64.595 63.100 0.042 0.000 0.795 147 P CB 0.167 31.881 31.700 0.023 0.000 0.775 148 E N -1.876 118.280 120.200 -0.074 0.000 2.152 148 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 148 E C 1.259 177.583 176.600 -0.459 0.000 0.983 148 E CA 1.093 57.334 56.400 -0.265 0.000 0.818 148 E CB -0.862 28.568 29.700 -0.449 0.000 0.758 148 E HN 0.432 nan 8.360 nan 0.000 0.467 149 Y N 0.936 121.123 120.300 -0.187 0.000 2.523 149 Y HA 0.112 4.662 4.550 -0.000 0.000 0.279 149 Y C 0.812 176.678 175.900 -0.057 0.000 1.139 149 Y CA -0.118 57.818 58.100 -0.273 0.000 1.296 149 Y CB -0.042 38.319 38.460 -0.165 0.000 1.045 149 Y HN -0.069 nan 8.280 nan 0.000 0.538 150 R N -0.134 120.494 120.500 0.215 0.000 2.549 150 R HA 0.210 4.550 4.340 -0.000 0.000 0.267 150 R C 0.674 177.186 176.300 0.354 0.000 1.045 150 R CA -0.145 56.141 56.100 0.310 0.000 1.115 150 R CB -0.040 30.376 30.300 0.193 0.000 1.121 150 R HN 0.348 nan 8.270 nan 0.000 0.543 151 H N -1.004 118.230 119.070 0.273 0.000 2.495 151 H HA 0.045 4.601 4.556 -0.000 0.000 0.287 151 H C 0.466 175.830 175.328 0.060 0.000 1.033 151 H CA 1.179 57.309 56.048 0.137 0.000 1.307 151 H CB 0.000 29.801 29.762 0.064 0.000 1.401 151 H HN 0.658 nan 8.280 nan 0.000 0.555 152 D N 0.959 121.125 120.400 -0.389 0.000 2.178 152 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 152 D C 0.784 177.046 176.300 -0.064 0.000 0.980 152 D CA 0.851 54.710 54.000 -0.235 0.000 0.842 152 D CB -0.232 40.418 40.800 -0.249 0.000 0.948 152 D HN 0.367 nan 8.370 nan 0.000 0.472 153 S N 1.599 117.299 115.700 0.000 0.000 2.642 153 S HA -0.053 4.417 4.470 -0.000 0.000 0.308 153 S C -1.342 173.267 174.600 0.016 0.000 1.255 153 S CA -1.069 57.157 58.200 0.042 0.000 1.057 153 S CB 1.138 64.419 63.200 0.135 0.000 0.785 153 S HN -0.003 nan 8.310 nan 0.000 0.500 154 P HA -0.067 nan 4.420 nan 0.000 0.225 154 P C 0.612 177.921 177.300 0.017 0.000 1.148 154 P CA 0.833 63.950 63.100 0.029 0.000 0.779 154 P CB 0.061 31.788 31.700 0.045 0.000 0.780 155 D N -0.341 120.070 120.400 0.018 0.000 2.178 155 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 155 D C 2.008 178.266 176.300 -0.069 0.000 0.974 155 D CA 0.692 54.700 54.000 0.014 0.000 0.841 155 D CB -0.641 40.197 40.800 0.062 0.000 0.953 155 D HN 0.152 nan 8.370 nan 0.000 0.478 156 C N 1.381 120.597 119.300 -0.140 0.000 2.336 156 C HA -0.213 4.247 4.460 -0.000 0.000 0.272 156 C C 2.900 177.693 174.990 -0.327 0.000 1.160 156 C CA 1.438 60.286 59.018 -0.284 0.000 1.783 156 C CB -1.408 26.166 27.740 -0.277 0.000 2.050 156 C HN 0.483 nan 8.230 nan 0.000 0.443 157 G N -0.420 108.068 108.800 -0.521 0.000 2.446 157 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 157 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 157 G C 1.471 176.130 174.900 -0.402 0.000 1.168 157 G CA 1.073 45.607 45.100 -0.945 0.000 0.771 157 G HN 0.409 nan 8.290 nan 0.000 0.551 158 M N 0.201 119.707 119.600 -0.157 0.000 2.296 158 M HA 0.157 4.637 4.480 -0.000 0.000 0.265 158 M C 2.563 178.894 176.300 0.052 0.000 1.064 158 M CA 0.595 55.906 55.300 0.018 0.000 1.109 158 M CB -0.792 31.841 32.600 0.056 0.000 1.396 158 M HN 0.243 nan 8.290 nan 0.000 0.430 159 I N -0.060 120.509 120.570 -0.001 0.000 2.179 159 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 159 I C 2.303 178.450 176.117 0.049 0.000 1.088 159 I CA 1.197 62.515 61.300 0.029 0.000 1.357 159 I CB -0.254 37.727 38.000 -0.030 0.000 1.051 159 I HN 0.154 nan 8.210 nan 0.000 0.409 160 I N 0.338 120.917 120.570 0.014 0.000 2.226 160 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 160 I C 2.246 178.447 176.117 0.141 0.000 1.100 160 I CA 1.439 62.795 61.300 0.094 0.000 1.374 160 I CB -0.124 37.925 38.000 0.083 0.000 1.057 160 I HN 0.183 nan 8.210 nan 0.000 0.413 161 L N -0.703 120.604 121.223 0.140 0.000 2.465 161 L HA -0.196 4.144 4.340 -0.000 0.000 0.224 161 L C 2.443 179.568 176.870 0.425 0.000 1.145 161 L CA 0.351 55.319 54.840 0.213 0.000 0.834 161 L CB -0.481 41.731 42.059 0.256 0.000 0.944 161 L HN 0.412 nan 8.230 nan 0.000 0.451 162 C N 0.319 119.823 119.300 0.340 0.000 2.446 162 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 162 C C 2.631 177.714 174.990 0.156 0.000 1.275 162 C CA 0.507 59.731 59.018 0.342 0.000 1.727 162 C CB -0.452 27.431 27.740 0.240 0.000 2.010 162 C HN 0.568 nan 8.230 nan 0.000 0.486 163 I N 0.480 121.085 120.570 0.059 0.000 2.761 163 I HA 0.038 4.208 4.170 -0.000 0.000 0.261 163 I C 2.315 178.326 176.117 -0.177 0.000 1.198 163 I CA 1.792 63.083 61.300 -0.014 0.000 1.482 163 I CB -1.471 36.545 38.000 0.027 0.000 1.100 163 I HN 0.168 nan 8.210 nan 0.000 0.445 164 A N 1.784 124.335 122.820 -0.449 0.000 1.969 164 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 164 A C 2.549 179.903 177.584 -0.384 0.000 1.169 164 A CA 1.613 53.076 52.037 -0.957 0.000 0.635 164 A CB -0.660 17.309 19.000 -1.718 0.000 0.810 164 A HN 0.542 nan 8.150 nan 0.000 0.445 165 A N -0.474 122.407 122.820 0.101 0.000 1.968 165 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 165 A C 2.078 179.703 177.584 0.068 0.000 1.169 165 A CA 1.198 53.401 52.037 0.276 0.000 0.638 165 A CB -0.435 18.626 19.000 0.101 0.000 0.812 165 A HN 0.452 nan 8.150 nan 0.000 0.446 166 L N -0.826 120.397 121.223 -0.001 0.000 2.109 166 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 166 L C 2.442 179.274 176.870 -0.064 0.000 1.086 166 L CA 0.598 55.426 54.840 -0.019 0.000 0.760 166 L CB -0.322 41.735 42.059 -0.003 0.000 0.910 166 L HN 0.223 nan 8.230 nan 0.000 0.437 167 V N -0.200 119.626 119.914 -0.147 0.000 2.307 167 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 167 V C 2.308 178.289 176.094 -0.188 0.000 1.045 167 V CA 1.644 63.762 62.300 -0.304 0.000 1.024 167 V CB -0.232 31.358 31.823 -0.387 0.000 0.651 167 V HN 0.248 nan 8.190 nan 0.000 0.449 168 I N -0.109 120.395 120.570 -0.111 0.000 2.361 168 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 168 I C 2.480 178.586 176.117 -0.018 0.000 1.133 168 I CA 1.738 63.004 61.300 -0.056 0.000 1.413 168 I CB -0.366 37.703 38.000 0.114 0.000 1.073 168 I HN 0.250 nan 8.210 nan 0.000 0.424 169 T N 0.020 114.559 114.554 -0.025 0.000 2.788 169 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 169 T C 1.544 176.231 174.700 -0.022 0.000 1.044 169 T CA 1.155 63.230 62.100 -0.041 0.000 1.139 169 T CB 0.023 68.869 68.868 -0.036 0.000 0.867 169 T HN 0.152 nan 8.240 nan 0.000 0.454 170 K N 0.918 121.328 120.400 0.015 0.000 2.440 170 K HA 0.328 4.648 4.320 -0.000 0.000 0.206 170 K C 1.396 178.079 176.600 0.138 0.000 1.025 170 K CA -0.101 56.233 56.287 0.078 0.000 1.135 170 K CB 0.274 32.854 32.500 0.133 0.000 0.856 170 K HN 0.347 nan 8.250 nan 0.000 0.502 171 L N 0.464 121.745 121.223 0.097 0.000 2.376 171 L HA -0.051 4.289 4.340 -0.000 0.000 0.219 171 L C 2.164 179.101 176.870 0.112 0.000 1.133 171 L CA 0.553 55.477 54.840 0.141 0.000 0.816 171 L CB -0.343 41.759 42.059 0.071 0.000 0.933 171 L HN 0.115 nan 8.230 nan 0.000 0.449 172 A N 0.197 123.057 122.820 0.067 0.000 1.978 172 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 172 A C 2.486 180.104 177.584 0.056 0.000 1.170 172 A CA 1.647 53.715 52.037 0.052 0.000 0.636 172 A CB -0.406 18.582 19.000 -0.020 0.000 0.810 172 A HN 0.418 nan 8.150 nan 0.000 0.448 173 A N -1.331 121.527 122.820 0.062 0.000 1.969 173 A HA 0.331 4.651 4.320 -0.000 0.000 0.218 173 A C 2.046 179.661 177.584 0.051 0.000 1.169 173 A CA 1.454 53.520 52.037 0.049 0.000 0.635 173 A CB -1.182 17.850 19.000 0.053 0.000 0.810 173 A HN 1.944 nan 8.150 nan 0.000 0.445 174 G N 0.221 109.071 108.800 0.083 0.000 2.305 174 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.287 174 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.287 174 G C 0.021 174.945 174.900 0.040 0.000 1.036 174 G CA 0.965 46.114 45.100 0.082 0.000 0.887 174 G HN 1.075 nan 8.290 nan 0.000 0.505 175 D N -1.877 118.526 120.400 0.005 0.000 2.640 175 D HA 0.070 4.710 4.640 -0.000 0.000 0.282 175 D C 1.004 177.208 176.300 -0.161 0.000 1.558 175 D CA -0.058 53.907 54.000 -0.057 0.000 0.820 175 D CB -0.369 40.408 40.800 -0.038 0.000 1.243 175 D HN 0.423 nan 8.370 nan 0.000 0.456 176 R N 0.306 120.623 120.500 -0.305 0.000 3.989 176 R HA -0.212 4.128 4.340 -0.000 0.000 0.377 176 R C 1.418 177.539 176.300 -0.298 0.000 1.158 176 R CA 1.149 56.828 56.100 -0.703 0.000 1.035 176 R CB -2.573 27.274 30.300 -0.754 0.000 1.557 176 R HN 0.428 nan 8.270 nan 0.000 0.551 177 S N -0.968 114.667 115.700 -0.109 0.000 2.402 177 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 177 S C 1.948 176.569 174.600 0.035 0.000 1.021 177 S CA 1.050 59.233 58.200 -0.028 0.000 0.974 177 S CB -0.142 63.053 63.200 -0.009 0.000 0.800 177 S HN 0.553 nan 8.310 nan 0.000 0.484 178 G N 1.569 110.431 108.800 0.103 0.000 2.509 178 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.218 178 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.218 178 G C 1.211 176.228 174.900 0.196 0.000 1.124 178 G CA 0.659 45.857 45.100 0.163 0.000 0.776 178 G HN 0.465 nan 8.290 nan 0.000 0.547 179 L N 2.137 123.497 121.223 0.227 0.000 2.064 179 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 179 L C 3.129 180.083 176.870 0.141 0.000 1.077 179 L CA 2.987 57.974 54.840 0.244 0.000 0.766 179 L CB -1.103 41.053 42.059 0.162 0.000 0.890 179 L HN 0.387 nan 8.230 nan 0.000 0.435 180 T N -3.095 111.516 114.554 0.094 0.000 2.708 180 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 180 T C 1.883 176.626 174.700 0.072 0.000 1.037 180 T CA 1.320 63.462 62.100 0.070 0.000 1.146 180 T CB -1.055 67.845 68.868 0.053 0.000 0.865 180 T HN 0.419 nan 8.240 nan 0.000 0.435 181 A N 0.945 123.812 122.820 0.078 0.000 1.969 181 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 181 A C 2.638 180.264 177.584 0.069 0.000 1.169 181 A CA 1.292 53.371 52.037 0.070 0.000 0.635 181 A CB -0.976 18.067 19.000 0.070 0.000 0.810 181 A HN 0.418 nan 8.150 nan 0.000 0.445 182 V N 0.250 120.216 119.914 0.088 0.000 2.295 182 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 182 V C 2.412 178.546 176.094 0.066 0.000 1.049 182 V CA 2.200 64.546 62.300 0.076 0.000 1.024 182 V CB -0.712 31.171 31.823 0.099 0.000 0.648 182 V HN 0.582 nan 8.190 nan 0.000 0.447 183 I N -0.499 120.116 120.570 0.075 0.000 2.202 183 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 183 I C 2.728 178.878 176.117 0.054 0.000 1.091 183 I CA 1.700 63.038 61.300 0.063 0.000 1.368 183 I CB -0.552 37.486 38.000 0.064 0.000 1.058 183 I HN 0.185 nan 8.210 nan 0.000 0.410 184 R N 1.330 121.862 120.500 0.052 0.000 2.112 184 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 184 R C 2.484 178.809 176.300 0.043 0.000 1.137 184 R CA 1.906 58.034 56.100 0.046 0.000 0.944 184 R CB -0.233 30.094 30.300 0.045 0.000 0.857 184 R HN 0.300 nan 8.270 nan 0.000 0.435 185 R N -0.408 120.118 120.500 0.043 0.000 2.092 185 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 185 R C 2.212 178.538 176.300 0.042 0.000 1.119 185 R CA 1.113 57.236 56.100 0.039 0.000 0.970 185 R CB -0.251 30.070 30.300 0.036 0.000 0.864 185 R HN 0.297 nan 8.270 nan 0.000 0.440 186 A N 0.811 123.658 122.820 0.046 0.000 2.172 186 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 186 A C 1.406 179.020 177.584 0.051 0.000 1.154 186 A CA 1.342 53.409 52.037 0.049 0.000 0.701 186 A CB -0.371 18.658 19.000 0.049 0.000 0.789 186 A HN 0.369 nan 8.150 nan 0.000 0.465 187 N N -0.555 118.173 118.700 0.047 0.000 2.439 187 N HA -0.045 4.695 4.740 -0.000 0.000 0.176 187 N C 1.427 176.962 175.510 0.041 0.000 1.029 187 N CA 0.696 53.773 53.050 0.045 0.000 0.886 187 N CB -0.016 38.497 38.487 0.043 0.000 1.057 187 N HN 0.374 nan 8.380 nan 0.000 0.437 188 N N 0.687 119.410 118.700 0.038 0.000 2.062 188 N HA -0.041 4.699 4.740 -0.000 0.000 0.191 188 N C 0.451 175.983 175.510 0.035 0.000 1.042 188 N CA 0.716 53.787 53.050 0.034 0.000 0.845 188 N CB -0.448 38.058 38.487 0.031 0.000 1.024 188 N HN -0.025 nan 8.380 nan 0.000 0.424 189 V N 1.228 121.165 119.914 0.038 0.000 3.036 189 V HA 0.125 4.245 4.120 -0.000 0.000 0.308 189 V C 1.208 177.332 176.094 0.050 0.000 1.070 189 V CA -0.553 61.772 62.300 0.042 0.000 1.056 189 V CB 1.154 33.003 31.823 0.043 0.000 1.084 189 V HN 0.207 nan 8.190 nan 0.000 0.471 190 L N 0.696 121.953 121.223 0.057 0.000 4.232 190 L HA -0.251 4.089 4.340 -0.000 0.000 0.415 190 L C 1.912 178.819 176.870 0.062 0.000 1.168 190 L CA 1.829 56.709 54.840 0.066 0.000 0.966 190 L CB -1.082 41.021 42.059 0.074 0.000 2.052 190 L HN 0.987 nan 8.230 nan 0.000 0.887 191 K N -1.564 118.866 120.400 0.050 0.000 2.057 191 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 191 K C 1.578 178.202 176.600 0.041 0.000 1.050 191 K CA 1.718 58.032 56.287 0.045 0.000 0.935 191 K CB -0.299 32.223 32.500 0.037 0.000 0.715 191 K HN 0.475 nan 8.250 nan 0.000 0.439 192 N N 1.114 119.834 118.700 0.033 0.000 2.244 192 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 192 N C 1.444 176.962 175.510 0.012 0.000 1.016 192 N CA 1.203 54.261 53.050 0.014 0.000 0.866 192 N CB 0.098 38.589 38.487 0.005 0.000 0.980 192 N HN 0.208 nan 8.380 nan 0.000 0.430 193 E N -0.206 120.028 120.200 0.056 0.000 2.106 193 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 193 E C 1.824 178.516 176.600 0.153 0.000 0.984 193 E CA 0.975 57.446 56.400 0.120 0.000 0.806 193 E CB -0.132 29.651 29.700 0.139 0.000 0.750 193 E HN 0.492 nan 8.360 nan 0.000 0.458 194 M N -0.038 119.628 119.600 0.110 0.000 2.319 194 M HA -0.095 4.385 4.480 -0.000 0.000 0.265 194 M C 1.762 178.118 176.300 0.093 0.000 1.068 194 M CA 1.134 56.502 55.300 0.114 0.000 1.118 194 M CB -0.065 32.588 32.600 0.088 0.000 1.395 194 M HN -0.016 nan 8.290 nan 0.000 0.435 195 K N 0.510 120.941 120.400 0.053 0.000 2.057 195 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 195 K C 1.975 178.596 176.600 0.035 0.000 1.050 195 K CA 1.254 57.569 56.287 0.047 0.000 0.935 195 K CB -0.142 32.374 32.500 0.027 0.000 0.715 195 K HN 0.438 nan 8.250 nan 0.000 0.439 196 R N -0.191 120.226 120.500 -0.138 0.000 2.193 196 R HA -0.033 4.307 4.340 -0.000 0.000 0.213 196 R C -0.043 175.964 176.300 -0.489 0.000 1.055 196 R CA 0.841 56.665 56.100 -0.459 0.000 0.995 196 R CB -0.113 29.663 30.300 -0.873 0.000 0.893 196 R HN 0.088 nan 8.270 nan 0.000 0.459 197 Y N 1.247 121.602 120.300 0.092 0.000 2.338 197 Y HA 0.363 4.913 4.550 0.000 0.000 0.328 197 Y C 0.610 176.577 175.900 0.112 0.000 0.965 197 Y CA -1.217 56.950 58.100 0.112 0.000 1.208 197 Y CB 2.067 40.580 38.460 0.087 0.000 1.132 197 Y HN -0.218 nan 8.280 nan 0.000 0.469 198 K N 1.869 122.418 120.400 0.248 0.000 2.147 198 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 198 K C 1.800 178.511 176.600 0.185 0.000 1.049 198 K CA 1.286 57.679 56.287 0.176 0.000 0.936 198 K CB 0.003 32.585 32.500 0.137 0.000 0.722 198 K HN 0.908 nan 8.250 nan 0.000 0.446 199 G N 0.699 109.637 108.800 0.229 0.000 2.985 199 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.209 199 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.209 199 G C 0.331 175.403 174.900 0.287 0.000 1.165 199 G CA -0.334 44.920 45.100 0.255 0.000 0.776 199 G HN 0.139 nan 8.290 nan 0.000 0.541 200 L N 1.790 123.135 121.223 0.203 0.000 2.395 200 L HA 0.322 4.662 4.340 -0.000 0.000 0.268 200 L C -0.773 176.144 176.870 0.079 0.000 1.223 200 L CA -0.618 54.291 54.840 0.116 0.000 1.093 200 L CB 0.226 42.370 42.059 0.141 0.000 1.349 200 L HN -0.106 nan 8.230 nan 0.000 0.427 201 L N 7.142 128.379 121.223 0.024 0.000 2.321 201 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 201 L C -1.509 175.340 176.870 -0.035 0.000 1.050 201 L CA -1.804 53.053 54.840 0.028 0.000 0.893 201 L CB 0.735 42.857 42.059 0.104 0.000 1.272 201 L HN 0.232 nan 8.230 nan 0.000 0.435 202 P HA -0.253 nan 4.420 nan 0.000 0.215 202 P C 1.656 178.973 177.300 0.029 0.000 1.163 202 P CA 1.354 64.464 63.100 0.018 0.000 0.894 202 P CB 0.363 32.088 31.700 0.041 0.000 0.791 203 K N -0.386 120.040 120.400 0.043 0.000 2.032 203 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 203 K C 1.592 178.225 176.600 0.053 0.000 1.048 203 K CA 2.218 58.542 56.287 0.061 0.000 0.927 203 K CB -0.604 31.930 32.500 0.057 0.000 0.712 203 K HN 0.006 nan 8.250 nan 0.000 0.441 204 D N 0.428 120.847 120.400 0.031 0.000 2.097 204 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 204 D C 1.883 178.165 176.300 -0.031 0.000 0.989 204 D CA 1.313 55.335 54.000 0.037 0.000 0.827 204 D CB -0.074 40.811 40.800 0.142 0.000 0.966 204 D HN 0.287 nan 8.370 nan 0.000 0.456 205 I N 0.664 121.136 120.570 -0.164 0.000 2.286 205 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 205 I C 2.394 178.550 176.117 0.064 0.000 1.104 205 I CA 0.896 62.104 61.300 -0.154 0.000 1.397 205 I CB -0.299 37.572 38.000 -0.215 0.000 1.072 205 I HN -0.072 nan 8.210 nan 0.000 0.417 206 A N 1.071 123.948 122.820 0.095 0.000 1.933 206 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 206 A C 2.134 179.850 177.584 0.221 0.000 1.175 206 A CA 1.822 53.946 52.037 0.144 0.000 0.628 206 A CB -0.660 18.418 19.000 0.130 0.000 0.814 206 A HN 0.412 nan 8.150 nan 0.000 0.444 207 N N -0.275 118.545 118.700 0.200 0.000 2.188 207 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 207 N C 2.030 177.600 175.510 0.100 0.000 1.018 207 N CA 1.380 54.553 53.050 0.206 0.000 0.858 207 N CB -0.289 38.257 38.487 0.098 0.000 0.989 207 N HN 0.456 nan 8.380 nan 0.000 0.426 208 S N -0.088 115.598 115.700 -0.023 0.000 2.368 208 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 208 S C 1.742 176.164 174.600 -0.296 0.000 1.030 208 S CA 0.867 58.954 58.200 -0.188 0.000 0.999 208 S CB -0.204 62.820 63.200 -0.293 0.000 0.844 208 S HN 0.193 nan 8.310 nan 0.000 0.459 209 F N 0.210 120.036 119.950 -0.206 0.000 2.206 209 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 209 F C 2.035 177.596 175.800 -0.399 0.000 1.090 209 F CA 0.834 58.551 58.000 -0.472 0.000 1.323 209 F CB -0.808 37.930 39.000 -0.436 0.000 1.028 209 F HN 0.231 nan 8.300 nan 0.000 0.492 210 Y N 0.358 120.704 120.300 0.076 0.000 2.165 210 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 210 Y C 2.517 178.456 175.900 0.065 0.000 1.155 210 Y CA 1.846 60.028 58.100 0.137 0.000 1.164 210 Y CB -0.791 37.732 38.460 0.104 0.000 0.978 210 Y HN 0.046 nan 8.280 nan 0.000 0.513 211 E N -0.340 119.949 120.200 0.148 0.000 2.051 211 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 211 E C 2.397 179.019 176.600 0.036 0.000 0.991 211 E CA 1.247 57.680 56.400 0.055 0.000 0.799 211 E CB -0.630 29.062 29.700 -0.012 0.000 0.748 211 E HN 0.205 nan 8.360 nan 0.000 0.449 212 V N -0.222 119.658 119.914 -0.056 0.000 2.407 212 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 212 V C 1.627 177.801 176.094 0.133 0.000 1.055 212 V CA 1.671 63.978 62.300 0.011 0.000 1.049 212 V CB -0.447 31.285 31.823 -0.152 0.000 0.662 212 V HN 0.296 nan 8.190 nan 0.000 0.455 213 F N 0.498 120.567 119.950 0.198 0.000 2.367 213 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 213 F C 2.362 178.229 175.800 0.112 0.000 1.094 213 F CA 1.155 59.255 58.000 0.167 0.000 1.409 213 F CB -0.638 38.456 39.000 0.156 0.000 1.064 213 F HN 0.265 nan 8.300 nan 0.000 0.528 214 E N 0.076 120.432 120.200 0.259 0.000 2.051 214 E HA -0.153 4.197 4.350 -0.000 0.000 0.189 214 E C 2.143 178.759 176.600 0.026 0.000 0.979 214 E CA 0.786 57.269 56.400 0.139 0.000 0.803 214 E CB -0.067 29.700 29.700 0.112 0.000 0.761 214 E HN 0.232 nan 8.360 nan 0.000 0.451 215 K N 0.134 120.507 120.400 -0.046 0.000 2.103 215 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 215 K C -0.077 176.188 176.600 -0.558 0.000 1.052 215 K CA 0.933 57.047 56.287 -0.289 0.000 0.945 215 K CB 0.174 32.473 32.500 -0.334 0.000 0.722 215 K HN 0.140 nan 8.250 nan 0.000 0.443 216 H N -0.569 118.443 119.070 -0.096 0.000 2.675 216 H HA 0.196 4.752 4.556 -0.000 0.000 0.258 216 H C -2.247 172.861 175.328 -0.366 0.000 1.271 216 H CA -1.991 53.807 56.048 -0.418 0.000 1.462 216 H CB 1.593 30.872 29.762 -0.805 0.000 1.467 216 H HN 0.090 nan 8.280 nan 0.000 0.501 217 P HA -0.193 nan 4.420 nan 0.000 0.222 217 P C 1.368 178.704 177.300 0.061 0.000 1.147 217 P CA 1.135 64.274 63.100 0.065 0.000 0.790 217 P CB 0.148 31.928 31.700 0.134 0.000 0.780 218 H N -2.756 116.280 119.070 -0.056 0.000 2.462 218 H HA 0.031 4.587 4.556 -0.000 0.000 0.292 218 H C 1.363 176.767 175.328 0.126 0.000 1.049 218 H CA 0.681 56.584 56.048 -0.241 0.000 1.334 218 H CB -1.058 28.125 29.762 -0.965 0.000 1.404 218 H HN 0.081 nan 8.280 nan 0.000 0.544 219 F N 1.788 121.655 119.950 -0.139 0.000 2.325 219 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 219 F C 2.476 178.500 175.800 0.373 0.000 1.090 219 F CA 0.271 58.362 58.000 0.151 0.000 1.392 219 F CB -0.586 38.483 39.000 0.115 0.000 1.053 219 F HN 0.254 nan 8.300 nan 0.000 0.521 220 I N -0.691 120.162 120.570 0.472 0.000 2.315 220 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 220 I C 2.139 178.407 176.117 0.251 0.000 1.117 220 I CA 1.819 63.215 61.300 0.160 0.000 1.404 220 I CB -0.649 37.285 38.000 -0.109 0.000 1.071 220 I HN 0.002 nan 8.210 nan 0.000 0.419 221 D N 0.458 121.045 120.400 0.311 0.000 2.117 221 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 221 D C 2.154 178.721 176.300 0.445 0.000 0.982 221 D CA 1.593 55.819 54.000 0.377 0.000 0.828 221 D CB 0.189 41.217 40.800 0.378 0.000 0.967 221 D HN 0.351 nan 8.370 nan 0.000 0.464 222 V N 0.826 120.987 119.914 0.411 0.000 2.295 222 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 222 V C 2.347 178.669 176.094 0.380 0.000 1.049 222 V CA 1.541 64.066 62.300 0.374 0.000 1.024 222 V CB -0.767 31.286 31.823 0.383 0.000 0.648 222 V HN 0.177 nan 8.190 nan 0.000 0.447 223 F N 0.565 120.690 119.950 0.293 0.000 2.102 223 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 223 F C 2.253 178.218 175.800 0.275 0.000 1.105 223 F CA 1.765 59.956 58.000 0.317 0.000 1.239 223 F CB -0.378 38.831 39.000 0.349 0.000 0.991 223 F HN -0.063 nan 8.300 nan 0.000 0.474 224 V N 0.073 120.085 119.914 0.165 0.000 2.287 224 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 224 V C 2.241 178.163 176.094 -0.286 0.000 1.053 224 V CA 2.586 64.840 62.300 -0.076 0.000 1.027 224 V CB -0.984 30.730 31.823 -0.181 0.000 0.646 224 V HN 0.401 nan 8.190 nan 0.000 0.447 225 H N -1.467 117.576 119.070 -0.045 0.000 2.457 225 H HA -0.107 4.449 4.556 -0.000 0.000 0.294 225 H C 1.843 177.104 175.328 -0.113 0.000 1.064 225 H CA 1.826 57.840 56.048 -0.056 0.000 1.330 225 H CB -0.223 29.557 29.762 0.030 0.000 1.395 225 H HN 0.524 nan 8.280 nan 0.000 0.541 226 F N 0.742 120.597 119.950 -0.158 0.000 2.128 226 F HA -0.009 4.518 4.527 -0.000 0.000 0.295 226 F C 2.441 177.969 175.800 -0.454 0.000 1.100 226 F CA 1.434 59.283 58.000 -0.252 0.000 1.260 226 F CB -0.778 38.081 39.000 -0.234 0.000 1.009 226 F HN 0.071 nan 8.300 nan 0.000 0.476 227 G N 1.182 109.283 108.800 -1.165 0.000 2.440 227 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 227 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 227 G C 1.799 175.879 174.900 -1.366 0.000 1.154 227 G CA 1.457 45.443 45.100 -1.857 0.000 0.767 227 G HN 0.503 nan 8.290 nan 0.000 0.552 228 I N 1.264 121.365 120.570 -0.782 0.000 2.252 228 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 228 I C 3.265 179.220 176.117 -0.270 0.000 1.102 228 I CA 0.969 62.089 61.300 -0.299 0.000 1.385 228 I CB -0.192 37.715 38.000 -0.155 0.000 1.064 228 I HN 0.230 nan 8.210 nan 0.000 0.414 229 A N 0.171 122.808 122.820 -0.304 0.000 1.933 229 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 229 A C 2.243 179.651 177.584 -0.293 0.000 1.175 229 A CA 2.018 53.922 52.037 -0.222 0.000 0.628 229 A CB -0.598 18.316 19.000 -0.143 0.000 0.814 229 A HN 0.451 nan 8.150 nan 0.000 0.444 230 Q N 0.269 119.744 119.800 -0.542 0.000 2.079 230 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 230 Q C 1.879 177.718 176.000 -0.268 0.000 0.974 230 Q CA 2.181 57.676 55.803 -0.513 0.000 0.840 230 Q CB -0.469 27.698 28.738 -0.952 0.000 0.898 230 Q HN 0.479 nan 8.270 nan 0.000 0.430 231 S N -0.228 115.320 115.700 -0.253 0.000 2.603 231 S HA 0.028 4.498 4.470 -0.000 0.000 0.229 231 S C 1.466 176.024 174.600 -0.071 0.000 0.972 231 S CA 0.669 58.806 58.200 -0.106 0.000 0.935 231 S CB -0.006 63.167 63.200 -0.044 0.000 0.769 231 S HN 0.319 nan 8.310 nan 0.000 0.536 232 S N 0.780 116.423 115.700 -0.094 0.000 2.558 232 S HA 0.079 4.549 4.470 -0.000 0.000 0.217 232 S C 1.004 175.574 174.600 -0.050 0.000 0.975 232 S CA 0.027 58.191 58.200 -0.059 0.000 0.912 232 S CB 0.045 63.210 63.200 -0.058 0.000 0.776 232 S HN 0.486 nan 8.310 nan 0.000 0.526 233 T N 1.446 115.963 114.554 -0.061 0.000 2.855 233 T HA 0.087 4.437 4.350 -0.000 0.000 0.322 233 T C 1.300 175.983 174.700 -0.029 0.000 1.088 233 T CA 0.078 62.150 62.100 -0.046 0.000 1.104 233 T CB 0.528 69.365 68.868 -0.053 0.000 0.996 233 T HN 0.252 nan 8.240 nan 0.000 0.549 234 R N 1.001 121.487 120.500 -0.023 0.000 2.119 234 R HA 0.225 4.565 4.340 -0.000 0.000 0.222 234 R C 0.949 177.243 176.300 -0.010 0.000 1.088 234 R CA 1.066 57.157 56.100 -0.016 0.000 0.984 234 R CB -0.068 30.222 30.300 -0.016 0.000 0.884 234 R HN 0.785 nan 8.270 nan 0.000 0.447 235 G N -2.502 106.292 108.800 -0.009 0.000 2.489 235 G HA2 0.489 4.449 3.960 -0.000 0.000 0.305 235 G HA3 0.489 4.449 3.960 -0.000 0.000 0.305 235 G C -1.079 173.822 174.900 0.001 0.000 1.311 235 G CA -0.423 44.676 45.100 -0.002 0.000 0.813 235 G HN 0.403 nan 8.290 nan 0.000 0.480 236 G N -1.191 107.615 108.800 0.010 0.000 2.335 236 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 236 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 236 G C 0.039 174.954 174.900 0.024 0.000 1.261 236 G CA 0.934 46.043 45.100 0.016 0.000 0.871 236 G HN 1.982 nan 8.290 nan 0.000 0.491 237 S N -0.761 114.959 115.700 0.033 0.000 2.634 237 S HA 0.352 4.822 4.470 -0.000 0.000 0.261 237 S C 1.699 176.327 174.600 0.046 0.000 1.271 237 S CA 0.618 58.841 58.200 0.038 0.000 0.985 237 S CB 1.311 64.538 63.200 0.044 0.000 0.968 237 S HN 1.216 nan 8.310 nan 0.000 0.568 238 R N -0.034 120.493 120.500 0.045 0.000 2.115 238 R HA -0.001 4.339 4.340 -0.000 0.000 0.230 238 R C 1.603 177.945 176.300 0.070 0.000 1.111 238 R CA 1.253 57.383 56.100 0.050 0.000 0.976 238 R CB -1.176 29.148 30.300 0.039 0.000 0.870 238 R HN 0.435 nan 8.270 nan 0.000 0.445 239 V N 1.877 121.837 119.914 0.077 0.000 2.427 239 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 239 V C 2.125 178.304 176.094 0.141 0.000 1.051 239 V CA 1.995 64.356 62.300 0.103 0.000 1.048 239 V CB -0.444 31.433 31.823 0.090 0.000 0.666 239 V HN 0.406 nan 8.190 nan 0.000 0.456 240 E N 0.176 120.445 120.200 0.114 0.000 2.204 240 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 240 E C 2.286 178.984 176.600 0.162 0.000 0.989 240 E CA 1.049 57.526 56.400 0.128 0.000 0.824 240 E CB -0.316 29.424 29.700 0.067 0.000 0.756 240 E HN 0.661 nan 8.360 nan 0.000 0.477 241 G N 1.081 109.951 108.800 0.116 0.000 2.403 241 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 241 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 241 G C 1.575 176.540 174.900 0.108 0.000 1.154 241 G CA 0.221 45.378 45.100 0.095 0.000 0.784 241 G HN 0.084 nan 8.290 nan 0.000 0.538 242 I N -0.179 120.465 120.570 0.123 0.000 2.179 242 I HA -0.104 4.066 4.170 -0.000 0.000 0.242 242 I C 2.386 178.591 176.117 0.147 0.000 1.088 242 I CA 1.048 62.419 61.300 0.117 0.000 1.357 242 I CB -0.275 37.795 38.000 0.116 0.000 1.051 242 I HN 0.197 nan 8.210 nan 0.000 0.409 243 F N 1.800 121.797 119.950 0.079 0.000 2.065 243 F HA -0.321 4.206 4.527 -0.000 0.000 0.298 243 F C 2.482 178.351 175.800 0.115 0.000 1.112 243 F CA 1.729 59.793 58.000 0.106 0.000 1.212 243 F CB -0.451 38.607 39.000 0.096 0.000 0.975 243 F HN 0.027 nan 8.300 nan 0.000 0.476 244 A N 0.315 123.226 122.820 0.151 0.000 1.940 244 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 244 A C 2.465 180.061 177.584 0.021 0.000 1.176 244 A CA 1.858 53.931 52.037 0.061 0.000 0.631 244 A CB -1.850 17.213 19.000 0.106 0.000 0.814 244 A HN 0.568 nan 8.150 nan 0.000 0.446 245 G N -0.357 108.456 108.800 0.021 0.000 2.404 245 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 245 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 245 G C 1.548 176.439 174.900 -0.014 0.000 1.174 245 G CA 0.936 46.042 45.100 0.010 0.000 0.780 245 G HN 0.427 nan 8.290 nan 0.000 0.537 246 L N -0.745 120.458 121.223 -0.033 0.000 2.093 246 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 246 L C 2.554 179.381 176.870 -0.071 0.000 1.085 246 L CA 0.808 55.621 54.840 -0.045 0.000 0.755 246 L CB -0.378 41.666 42.059 -0.026 0.000 0.904 246 L HN 0.241 nan 8.230 nan 0.000 0.435 247 F N -0.083 119.669 119.950 -0.330 0.000 2.186 247 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 247 F C 2.428 178.216 175.800 -0.022 0.000 1.090 247 F CA 1.268 59.093 58.000 -0.292 0.000 1.307 247 F CB -0.010 38.590 39.000 -0.667 0.000 1.019 247 F HN -0.024 nan 8.300 nan 0.000 0.489 248 M N 0.339 119.933 119.600 -0.011 0.000 2.557 248 M HA -0.112 4.368 4.480 -0.000 0.000 0.259 248 M C 1.459 177.708 176.300 -0.086 0.000 1.086 248 M CA 1.055 56.337 55.300 -0.029 0.000 1.096 248 M CB -1.624 30.984 32.600 0.013 0.000 1.424 248 M HN 0.298 nan 8.290 nan 0.000 0.488 249 N N 0.025 118.669 118.700 -0.094 0.000 2.396 249 N HA -0.042 4.698 4.740 -0.000 0.000 0.180 249 N C 1.616 177.041 175.510 -0.142 0.000 1.028 249 N CA 0.883 53.879 53.050 -0.090 0.000 0.893 249 N CB 0.049 38.500 38.487 -0.060 0.000 0.967 249 N HN 0.320 nan 8.380 nan 0.000 0.440 250 A N 0.543 123.236 122.820 -0.211 0.000 2.014 250 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 250 A C 0.575 177.829 177.584 -0.551 0.000 1.163 250 A CA 0.243 52.100 52.037 -0.301 0.000 0.652 250 A CB -0.605 18.256 19.000 -0.232 0.000 0.808 250 A HN 0.441 nan 8.150 nan 0.000 0.449 251 Y N 0.967 120.823 120.300 -0.740 0.000 2.729 251 Y HA 0.275 4.825 4.550 -0.000 0.000 0.331 251 Y C 1.328 176.920 175.900 -0.513 0.000 1.208 251 Y CA 0.803 58.397 58.100 -0.842 0.000 1.521 251 Y CB -0.013 38.143 38.460 -0.507 0.000 1.233 251 Y HN 0.520 nan 8.280 nan 0.000 0.539 252 G N 3.498 111.818 108.800 -0.800 0.000 2.132 252 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.234 252 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.234 252 G C -0.005 174.662 174.900 -0.388 0.000 0.989 252 G CA -0.185 44.607 45.100 -0.513 0.000 0.676 252 G HN 1.193 nan 8.290 nan 0.000 0.522 253 A N -0.336 122.253 122.820 -0.386 0.000 2.401 253 A HA 0.764 5.084 4.320 -0.000 0.000 0.259 253 A C 1.851 179.247 177.584 -0.313 0.000 1.103 253 A CA 1.338 53.202 52.037 -0.288 0.000 0.789 253 A CB 0.445 19.316 19.000 -0.215 0.000 1.035 253 A HN 2.310 nan 8.150 nan 0.000 0.491 254 G N 0.971 109.558 108.800 -0.355 0.000 2.143 254 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.249 254 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.249 254 G C 0.074 174.485 174.900 -0.814 0.000 0.981 254 G CA 0.548 45.300 45.100 -0.579 0.000 0.665 254 G HN 1.533 nan 8.290 nan 0.000 0.528 255 Q N -1.176 118.313 119.800 -0.519 0.000 2.275 255 Q HA 0.534 4.874 4.340 -0.000 0.000 0.314 255 Q C 0.887 176.672 176.000 -0.360 0.000 0.851 255 Q CA -0.007 55.562 55.803 -0.390 0.000 1.083 255 Q CB 0.491 29.042 28.738 -0.312 0.000 1.341 255 Q HN 0.484 nan 8.270 nan 0.000 0.402 256 V N 0.418 120.051 119.914 -0.467 0.000 2.548 256 V HA -0.189 3.931 4.120 -0.000 0.000 0.249 256 V C 1.843 177.489 176.094 -0.746 0.000 1.055 256 V CA 1.750 63.597 62.300 -0.754 0.000 1.065 256 V CB 0.092 31.240 31.823 -1.126 0.000 0.681 256 V HN 0.548 nan 8.190 nan 0.000 0.462 257 M N -0.878 118.479 119.600 -0.405 0.000 2.213 257 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 257 M C 1.687 178.023 176.300 0.061 0.000 1.062 257 M CA 1.823 57.073 55.300 -0.084 0.000 1.105 257 M CB -0.513 32.116 32.600 0.048 0.000 1.385 257 M HN 0.325 nan 8.290 nan 0.000 0.417 258 L N -0.695 120.514 121.223 -0.024 0.000 2.056 258 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 258 L C 2.305 179.294 176.870 0.199 0.000 1.078 258 L CA 1.805 56.665 54.840 0.033 0.000 0.749 258 L CB -0.549 41.409 42.059 -0.168 0.000 0.901 258 L HN 0.162 nan 8.230 nan 0.000 0.433 259 R N -2.255 118.267 120.500 0.037 0.000 2.093 259 R HA -0.125 4.215 4.340 -0.000 0.000 0.224 259 R C 1.915 178.349 176.300 0.223 0.000 1.101 259 R CA 0.956 57.106 56.100 0.083 0.000 0.979 259 R CB -0.531 29.742 30.300 -0.046 0.000 0.877 259 R HN 0.316 nan 8.270 nan 0.000 0.441 260 W N -0.112 121.195 121.300 0.012 0.000 2.519 260 W HA 0.184 4.844 4.660 -0.000 0.000 0.266 260 W C 2.003 178.521 176.519 -0.001 0.000 1.253 260 W CA 0.963 58.293 57.345 -0.024 0.000 1.274 260 W CB -1.021 28.389 29.460 -0.084 0.000 1.114 260 W HN 0.213 nan 8.180 nan 0.000 0.596 261 G N 0.025 109.007 108.800 0.304 0.000 2.402 261 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 261 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 261 G C 1.516 176.544 174.900 0.214 0.000 1.162 261 G CA 1.339 46.604 45.100 0.274 0.000 0.777 261 G HN 0.090 nan 8.290 nan 0.000 0.539 262 V N 0.744 120.782 119.914 0.207 0.000 2.427 262 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 262 V C 2.631 178.774 176.094 0.082 0.000 1.051 262 V CA 1.421 63.781 62.300 0.100 0.000 1.048 262 V CB -0.391 31.505 31.823 0.122 0.000 0.666 262 V HN 0.339 nan 8.190 nan 0.000 0.456 263 L N 1.228 122.518 121.223 0.111 0.000 2.017 263 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 263 L C 2.495 179.383 176.870 0.031 0.000 1.073 263 L CA 2.372 57.253 54.840 0.068 0.000 0.745 263 L CB -0.960 41.147 42.059 0.080 0.000 0.894 263 L HN 0.206 nan 8.230 nan 0.000 0.432 264 A N -0.383 122.455 122.820 0.030 0.000 1.940 264 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 264 A C 2.457 180.061 177.584 0.033 0.000 1.176 264 A CA 2.078 54.121 52.037 0.010 0.000 0.631 264 A CB -0.718 18.268 19.000 -0.024 0.000 0.814 264 A HN 0.530 nan 8.150 nan 0.000 0.446 265 K N -0.144 120.283 120.400 0.045 0.000 2.057 265 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 265 K C 2.073 178.685 176.600 0.020 0.000 1.050 265 K CA 1.699 58.005 56.287 0.032 0.000 0.935 265 K CB -0.331 32.176 32.500 0.011 0.000 0.715 265 K HN 0.385 nan 8.250 nan 0.000 0.439 266 S N 1.038 116.750 115.700 0.019 0.000 2.382 266 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 266 S C 1.869 176.476 174.600 0.013 0.000 1.027 266 S CA 1.443 59.651 58.200 0.013 0.000 0.991 266 S CB -0.205 63.004 63.200 0.014 0.000 0.823 266 S HN 0.439 nan 8.310 nan 0.000 0.469 267 V N -0.805 119.119 119.914 0.017 0.000 3.461 267 V HA 0.275 4.395 4.120 -0.000 0.000 0.267 267 V C 0.214 176.346 176.094 0.062 0.000 1.186 267 V CA 0.112 62.424 62.300 0.021 0.000 1.154 267 V CB -1.052 30.772 31.823 0.002 0.000 0.802 267 V HN 0.449 nan 8.190 nan 0.000 0.474 268 K N 1.576 122.012 120.400 0.061 0.000 3.393 268 K HA -0.197 4.123 4.320 -0.000 0.000 0.272 268 K C 0.027 176.701 176.600 0.124 0.000 1.004 268 K CA 0.909 57.238 56.287 0.071 0.000 0.764 268 K CB -1.987 30.551 32.500 0.062 0.000 1.373 268 K HN 0.712 nan 8.250 nan 0.000 0.458 269 N N 2.081 120.843 118.700 0.102 0.000 2.438 269 N HA -0.019 4.721 4.740 -0.000 0.000 0.267 269 N C 1.270 176.675 175.510 -0.176 0.000 1.222 269 N CA -0.031 53.072 53.050 0.088 0.000 0.930 269 N CB 0.526 39.057 38.487 0.074 0.000 1.083 269 N HN 0.163 nan 8.380 nan 0.000 0.476 270 I N 3.698 123.874 120.570 -0.656 0.000 2.236 270 I HA -0.290 3.880 4.170 -0.000 0.000 0.249 270 I C 2.012 177.962 176.117 -0.278 0.000 1.102 270 I CA 1.164 62.109 61.300 -0.592 0.000 1.365 270 I CB -0.524 36.885 38.000 -0.985 0.000 1.051 270 I HN 0.639 nan 8.210 nan 0.000 0.420 271 M N -0.670 118.795 119.600 -0.226 0.000 2.629 271 M HA -0.137 4.343 4.480 -0.000 0.000 0.257 271 M C 1.953 178.263 176.300 0.015 0.000 1.071 271 M CA 0.835 56.088 55.300 -0.079 0.000 1.077 271 M CB -1.140 31.413 32.600 -0.079 0.000 1.423 271 M HN 0.140 nan 8.290 nan 0.000 0.508 272 L N -0.417 120.812 121.223 0.010 0.000 2.217 272 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 272 L C 2.327 179.244 176.870 0.078 0.000 1.107 272 L CA 1.358 56.250 54.840 0.087 0.000 0.783 272 L CB -1.713 40.396 42.059 0.083 0.000 0.919 272 L HN 0.315 nan 8.230 nan 0.000 0.442 273 G N -2.603 106.214 108.800 0.029 0.000 2.920 273 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.208 273 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.208 273 G C 0.797 175.711 174.900 0.023 0.000 1.159 273 G CA -0.244 44.862 45.100 0.010 0.000 0.784 273 G HN 0.390 nan 8.290 nan 0.000 0.535 274 H N 0.746 119.799 119.070 -0.028 0.000 2.972 274 H HA 0.191 4.747 4.556 -0.000 0.000 0.343 274 H C 1.718 177.028 175.328 -0.031 0.000 1.054 274 H CA 0.290 56.319 56.048 -0.032 0.000 1.412 274 H CB 1.309 31.054 29.762 -0.029 0.000 1.385 274 H HN 0.059 nan 8.280 nan 0.000 0.600 275 A N 3.641 126.084 122.820 -0.629 0.000 1.917 275 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 275 A C 2.535 180.011 177.584 -0.181 0.000 1.182 275 A CA 2.413 54.227 52.037 -0.372 0.000 0.633 275 A CB -0.926 17.832 19.000 -0.404 0.000 0.819 275 A HN 0.817 nan 8.150 nan 0.000 0.448 276 S N -0.958 114.673 115.700 -0.116 0.000 2.453 276 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 276 S C 1.624 176.267 174.600 0.070 0.000 1.005 276 S CA 1.183 59.326 58.200 -0.095 0.000 0.949 276 S CB -0.454 62.460 63.200 -0.476 0.000 0.774 276 S HN 0.251 nan 8.310 nan 0.000 0.510 277 V N 1.427 121.454 119.914 0.189 0.000 2.535 277 V HA -0.026 4.094 4.120 -0.000 0.000 0.246 277 V C 2.881 179.051 176.094 0.127 0.000 1.045 277 V CA 1.247 63.692 62.300 0.241 0.000 1.058 277 V CB -0.673 31.312 31.823 0.270 0.000 0.689 277 V HN 0.401 nan 8.190 nan 0.000 0.461 278 Q N 0.185 120.020 119.800 0.059 0.000 2.224 278 Q HA -0.062 4.278 4.340 -0.000 0.000 0.203 278 Q C 2.389 178.384 176.000 -0.008 0.000 0.970 278 Q CA 1.646 57.449 55.803 0.001 0.000 0.865 278 Q CB -0.535 28.187 28.738 -0.026 0.000 0.922 278 Q HN 0.645 nan 8.270 nan 0.000 0.445 279 A N 0.936 123.768 122.820 0.021 0.000 1.969 279 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 279 A C 1.863 179.472 177.584 0.041 0.000 1.169 279 A CA 1.297 53.355 52.037 0.034 0.000 0.635 279 A CB -0.243 18.794 19.000 0.063 0.000 0.810 279 A HN 0.374 nan 8.150 nan 0.000 0.445 280 E N -0.759 119.474 120.200 0.055 0.000 2.285 280 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 280 E C 1.796 178.254 176.600 -0.236 0.000 0.997 280 E CA 0.413 56.806 56.400 -0.011 0.000 0.845 280 E CB -0.189 29.567 29.700 0.092 0.000 0.782 280 E HN 0.410 nan 8.360 nan 0.000 0.491 281 M N 1.050 120.529 119.600 -0.202 0.000 2.116 281 M HA -0.279 4.201 4.480 -0.000 0.000 0.255 281 M C 2.194 178.350 176.300 -0.239 0.000 1.075 281 M CA 1.610 56.751 55.300 -0.266 0.000 1.087 281 M CB -0.903 31.595 32.600 -0.170 0.000 1.340 281 M HN 0.190 nan 8.290 nan 0.000 0.402 282 E N 0.035 120.146 120.200 -0.148 0.000 2.085 282 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 282 E C 1.809 178.342 176.600 -0.111 0.000 0.994 282 E CA 1.691 58.032 56.400 -0.099 0.000 0.801 282 E CB 0.088 29.760 29.700 -0.047 0.000 0.743 282 E HN 0.604 nan 8.360 nan 0.000 0.453 283 Q N -0.234 119.475 119.800 -0.153 0.000 2.269 283 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 283 Q C 2.272 178.059 176.000 -0.356 0.000 0.946 283 Q CA 1.155 56.884 55.803 -0.122 0.000 0.877 283 Q CB 0.074 28.885 28.738 0.122 0.000 0.963 283 Q HN 0.360 nan 8.270 nan 0.000 0.472 284 V N -2.828 116.649 119.914 -0.729 0.000 2.548 284 V HA -0.113 4.007 4.120 -0.000 0.000 0.249 284 V C 1.862 177.856 176.094 -0.166 0.000 1.055 284 V CA 1.159 63.032 62.300 -0.712 0.000 1.065 284 V CB -0.579 30.620 31.823 -1.040 0.000 0.681 284 V HN 0.152 nan 8.190 nan 0.000 0.462 285 V N 0.805 120.622 119.914 -0.162 0.000 2.427 285 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 285 V C 2.760 178.891 176.094 0.062 0.000 1.051 285 V CA 2.378 64.659 62.300 -0.030 0.000 1.048 285 V CB -0.718 31.056 31.823 -0.080 0.000 0.666 285 V HN 0.618 nan 8.190 nan 0.000 0.456 286 E N -0.162 120.056 120.200 0.031 0.000 2.070 286 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 286 E C 2.297 178.981 176.600 0.140 0.000 1.004 286 E CA 1.796 58.241 56.400 0.074 0.000 0.805 286 E CB -0.374 29.361 29.700 0.059 0.000 0.744 286 E HN 0.515 nan 8.360 nan 0.000 0.451 287 V N -0.087 119.920 119.914 0.156 0.000 2.358 287 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 287 V C 1.762 177.919 176.094 0.104 0.000 1.047 287 V CA 1.616 64.027 62.300 0.185 0.000 1.035 287 V CB -0.478 31.468 31.823 0.206 0.000 0.658 287 V HN 0.253 nan 8.190 nan 0.000 0.452 288 Y N 1.180 121.528 120.300 0.079 0.000 2.181 288 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 288 Y C 2.688 178.614 175.900 0.044 0.000 1.146 288 Y CA 2.379 60.507 58.100 0.046 0.000 1.164 288 Y CB -0.203 38.261 38.460 0.007 0.000 0.982 288 Y HN 0.361 nan 8.280 nan 0.000 0.515 289 E N -1.424 118.895 120.200 0.199 0.000 2.150 289 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 289 E C 1.690 178.377 176.600 0.146 0.000 0.985 289 E CA 1.080 57.563 56.400 0.138 0.000 0.814 289 E CB -0.304 29.462 29.700 0.110 0.000 0.752 289 E HN 0.517 nan 8.360 nan 0.000 0.466 290 Y N 1.181 121.500 120.300 0.032 0.000 2.200 290 Y HA -0.106 4.444 4.550 -0.000 0.000 0.290 290 Y C 2.128 178.019 175.900 -0.016 0.000 1.137 290 Y CA 1.149 59.257 58.100 0.014 0.000 1.163 290 Y CB -0.467 38.005 38.460 0.021 0.000 0.988 290 Y HN -0.037 nan 8.280 nan 0.000 0.518 291 A N 0.058 122.775 122.820 -0.172 0.000 1.930 291 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 291 A C 2.118 179.596 177.584 -0.177 0.000 1.175 291 A CA 1.780 53.650 52.037 -0.278 0.000 0.627 291 A CB -0.660 18.219 19.000 -0.201 0.000 0.815 291 A HN 0.636 nan 8.150 nan 0.000 0.443 292 Q N -0.633 119.133 119.800 -0.056 0.000 2.119 292 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 292 Q C 2.214 178.192 176.000 -0.037 0.000 0.972 292 Q CA 1.612 57.407 55.803 -0.014 0.000 0.847 292 Q CB -0.138 28.624 28.738 0.039 0.000 0.903 292 Q HN 0.675 nan 8.270 nan 0.000 0.433 293 K N 0.813 121.188 120.400 -0.042 0.000 2.026 293 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 293 K C 1.946 178.499 176.600 -0.078 0.000 1.048 293 K CA 1.056 57.328 56.287 -0.025 0.000 0.929 293 K CB -0.079 32.448 32.500 0.046 0.000 0.713 293 K HN 0.192 nan 8.250 nan 0.000 0.439 294 L N 0.106 121.204 121.223 -0.209 0.000 2.093 294 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 294 L C 1.664 178.440 176.870 -0.157 0.000 1.085 294 L CA 0.937 55.631 54.840 -0.243 0.000 0.755 294 L CB -0.862 40.890 42.059 -0.512 0.000 0.904 294 L HN 0.615 nan 8.230 nan 0.000 0.435 295 G N -0.122 108.601 108.800 -0.129 0.000 2.556 295 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.283 295 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.283 295 G C 0.883 175.782 174.900 -0.003 0.000 1.177 295 G CA 0.078 45.152 45.100 -0.043 0.000 0.978 295 G HN 0.368 nan 8.290 nan 0.000 0.554 296 G N -0.241 108.608 108.800 0.082 0.000 2.450 296 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.220 296 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.220 296 G C 1.433 176.425 174.900 0.154 0.000 1.130 296 G CA 1.734 46.971 45.100 0.228 0.000 0.760 296 G HN 0.932 nan 8.290 nan 0.000 0.557 297 E N 0.412 120.627 120.200 0.025 0.000 2.097 297 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 297 E C 2.747 179.207 176.600 -0.234 0.000 1.000 297 E CA 1.011 57.412 56.400 0.002 0.000 0.804 297 E CB -0.224 29.482 29.700 0.009 0.000 0.740 297 E HN 0.383 nan 8.360 nan 0.000 0.454 298 A N 0.490 122.955 122.820 -0.591 0.000 2.070 298 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 298 A C 2.272 179.474 177.584 -0.637 0.000 1.159 298 A CA 1.376 52.817 52.037 -0.994 0.000 0.656 298 A CB -0.880 17.636 19.000 -0.807 0.000 0.800 298 A HN 0.447 nan 8.150 nan 0.000 0.453 299 G N -0.933 107.442 108.800 -0.709 0.000 2.440 299 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 299 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 299 G C 0.945 175.291 174.900 -0.924 0.000 1.154 299 G CA 1.082 45.379 45.100 -1.338 0.000 0.767 299 G HN 0.512 nan 8.290 nan 0.000 0.552 300 F N -1.094 118.717 119.950 -0.232 0.000 2.647 300 F HA 0.414 4.941 4.527 -0.000 0.000 0.300 300 F C 1.458 177.316 175.800 0.097 0.000 1.106 300 F CA -1.046 56.911 58.000 -0.073 0.000 1.313 300 F CB 0.374 39.333 39.000 -0.069 0.000 1.007 300 F HN -0.051 nan 8.300 nan 0.000 0.536 301 Y N -0.340 119.950 120.300 -0.017 0.000 2.274 301 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 301 Y C 2.133 177.959 175.900 -0.124 0.000 1.145 301 Y CA 1.410 59.478 58.100 -0.053 0.000 1.203 301 Y CB -0.682 37.718 38.460 -0.101 0.000 0.984 301 Y HN 0.196 nan 8.280 nan 0.000 0.533 302 H N -2.151 116.967 119.070 0.081 0.000 2.486 302 H HA 0.078 4.634 4.556 -0.000 0.000 0.287 302 H C 2.089 177.435 175.328 0.029 0.000 1.010 302 H CA 0.884 56.949 56.048 0.027 0.000 1.324 302 H CB -0.143 29.609 29.762 -0.018 0.000 1.446 302 H HN 0.136 nan 8.280 nan 0.000 0.537 303 I N 0.494 121.152 120.570 0.147 0.000 2.099 303 I HA -0.191 3.979 4.170 -0.000 0.000 0.239 303 I C 0.257 176.437 176.117 0.105 0.000 1.066 303 I CA 1.049 62.421 61.300 0.119 0.000 1.324 303 I CB -0.226 37.879 38.000 0.175 0.000 1.037 303 I HN 0.021 nan 8.210 nan 0.000 0.401 304 L N 1.641 122.943 121.223 0.131 0.000 2.331 304 L HA 0.157 4.497 4.340 -0.000 0.000 0.278 304 L C 0.337 177.239 176.870 0.053 0.000 1.106 304 L CA -0.058 54.847 54.840 0.108 0.000 0.824 304 L CB -0.157 41.984 42.059 0.137 0.000 1.142 304 L HN 0.156 nan 8.230 nan 0.000 0.443 305 N N 2.960 121.686 118.700 0.044 0.000 3.027 305 N HA -0.039 4.701 4.740 -0.000 0.000 0.309 305 N C -0.264 175.204 175.510 -0.070 0.000 1.222 305 N CA 0.042 53.087 53.050 -0.008 0.000 1.187 305 N CB -0.204 38.295 38.487 0.020 0.000 1.458 305 N HN 0.583 nan 8.380 nan 0.000 0.535 306 N N 1.820 120.428 118.700 -0.153 0.000 2.483 306 N HA 0.036 4.776 4.740 -0.000 0.000 0.264 306 N C -1.513 173.830 175.510 -0.279 0.000 1.197 306 N CA -1.188 51.686 53.050 -0.294 0.000 0.927 306 N CB 1.399 39.502 38.487 -0.641 0.000 1.065 306 N HN 0.103 nan 8.380 nan 0.000 0.461 307 P HA -0.071 nan 4.420 nan 0.000 0.216 307 P C 0.481 177.704 177.300 -0.128 0.000 1.150 307 P CA 1.541 64.559 63.100 -0.137 0.000 0.837 307 P CB 0.301 31.943 31.700 -0.096 0.000 0.786 308 K N -0.645 119.649 120.400 -0.176 0.000 2.504 308 K HA 0.103 4.423 4.320 -0.000 0.000 0.195 308 K C 1.934 178.583 176.600 0.082 0.000 1.036 308 K CA 0.640 56.918 56.287 -0.015 0.000 0.984 308 K CB -0.422 32.142 32.500 0.107 0.000 0.788 308 K HN 0.028 nan 8.250 nan 0.000 0.488 309 A N 0.942 123.697 122.820 -0.108 0.000 1.978 309 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 309 A C 2.032 179.583 177.584 -0.056 0.000 1.170 309 A CA 1.882 53.806 52.037 -0.189 0.000 0.636 309 A CB -0.462 18.108 19.000 -0.717 0.000 0.810 309 A HN 0.218 nan 8.150 nan 0.000 0.448 310 S N 0.008 115.697 115.700 -0.018 0.000 2.399 310 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 310 S C 1.649 176.296 174.600 0.078 0.000 1.022 310 S CA 1.357 59.580 58.200 0.038 0.000 0.983 310 S CB -0.439 62.762 63.200 0.002 0.000 0.803 310 S HN 0.547 nan 8.310 nan 0.000 0.480 311 L N 0.750 122.041 121.223 0.113 0.000 2.265 311 L HA 0.002 4.342 4.340 -0.000 0.000 0.215 311 L C 1.630 178.632 176.870 0.220 0.000 1.117 311 L CA 0.794 55.712 54.840 0.130 0.000 0.782 311 L CB -0.498 41.629 42.059 0.113 0.000 0.914 311 L HN 0.280 nan 8.230 nan 0.000 0.441 312 L N -1.214 120.160 121.223 0.251 0.000 2.591 312 L HA 0.059 4.399 4.340 -0.000 0.000 0.228 312 L C 1.307 178.256 176.870 0.132 0.000 1.133 312 L CA -0.198 54.759 54.840 0.195 0.000 0.880 312 L CB -0.074 42.084 42.059 0.165 0.000 1.033 312 L HN 0.071 nan 8.230 nan 0.000 0.450 313 S N 0.054 115.834 115.700 0.133 0.000 2.549 313 S HA 0.217 4.687 4.470 -0.000 0.000 0.279 313 S C 0.899 175.576 174.600 0.129 0.000 1.321 313 S CA -0.389 57.870 58.200 0.100 0.000 1.054 313 S CB 0.744 63.978 63.200 0.057 0.000 0.899 313 S HN 0.257 nan 8.310 nan 0.000 0.497 314 L N 4.062 125.400 121.223 0.192 0.000 2.664 314 L HA 0.100 4.440 4.340 -0.000 0.000 0.233 314 L C 2.173 179.215 176.870 0.286 0.000 1.113 314 L CA 0.104 55.196 54.840 0.421 0.000 0.896 314 L CB -0.349 42.015 42.059 0.510 0.000 1.163 314 L HN 0.637 nan 8.230 nan 0.000 0.497 315 T N 0.242 114.858 114.554 0.103 0.000 2.849 315 T HA -0.240 4.110 4.350 -0.000 0.000 0.270 315 T C 1.739 176.395 174.700 -0.074 0.000 1.066 315 T CA 1.601 63.725 62.100 0.040 0.000 1.130 315 T CB -0.197 68.684 68.868 0.021 0.000 0.864 315 T HN 0.547 nan 8.240 nan 0.000 0.481 316 Q N 0.480 120.119 119.800 -0.269 0.000 2.508 316 Q HA -0.024 4.316 4.340 -0.000 0.000 0.214 316 Q C -0.264 175.387 176.000 -0.582 0.000 0.979 316 Q CA 0.849 56.359 55.803 -0.488 0.000 0.911 316 Q CB -0.528 27.806 28.738 -0.673 0.000 0.969 316 Q HN 0.474 nan 8.270 nan 0.000 0.504 317 F N 1.766 121.768 119.950 0.087 0.000 2.363 317 F HA 0.369 4.896 4.527 -0.000 0.000 0.366 317 F C -1.801 174.049 175.800 0.083 0.000 1.083 317 F CA -3.076 54.987 58.000 0.105 0.000 1.176 317 F CB 1.231 40.349 39.000 0.196 0.000 1.432 317 F HN -0.134 nan 8.300 nan 0.000 0.482 318 P HA -0.249 nan 4.420 nan 0.000 0.216 318 P C 1.302 178.592 177.300 -0.017 0.000 1.153 318 P CA 1.957 65.013 63.100 -0.073 0.000 0.858 318 P CB 0.190 31.726 31.700 -0.273 0.000 0.789 319 H N -1.399 117.804 119.070 0.221 0.000 2.299 319 H HA -0.062 4.494 4.556 -0.000 0.000 0.302 319 H C 2.122 177.591 175.328 0.235 0.000 1.078 319 H CA 1.029 57.197 56.048 0.200 0.000 1.323 319 H CB -1.366 28.518 29.762 0.203 0.000 1.381 319 H HN 0.113 nan 8.280 nan 0.000 0.498 320 F N 1.952 122.060 119.950 0.263 0.000 2.134 320 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 320 F C 2.532 178.456 175.800 0.207 0.000 1.097 320 F CA 1.156 59.276 58.000 0.200 0.000 1.264 320 F CB -0.275 38.821 39.000 0.161 0.000 1.001 320 F HN -0.066 nan 8.300 nan 0.000 0.479 321 S N -0.385 115.428 115.700 0.188 0.000 2.382 321 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 321 S C 2.216 176.861 174.600 0.076 0.000 1.027 321 S CA 1.437 59.694 58.200 0.096 0.000 0.991 321 S CB -0.479 62.834 63.200 0.189 0.000 0.823 321 S HN 0.450 nan 8.310 nan 0.000 0.469 322 S N 0.716 116.488 115.700 0.120 0.000 2.355 322 S HA -0.075 4.395 4.470 -0.000 0.000 0.222 322 S C 2.022 176.707 174.600 0.142 0.000 1.031 322 S CA 1.143 59.447 58.200 0.173 0.000 0.993 322 S CB -0.531 62.773 63.200 0.173 0.000 0.859 322 S HN 0.424 nan 8.310 nan 0.000 0.453 323 V N 1.720 121.658 119.914 0.040 0.000 2.427 323 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 323 V C 2.000 178.031 176.094 -0.105 0.000 1.051 323 V CA 1.604 63.884 62.300 -0.035 0.000 1.048 323 V CB -0.441 31.372 31.823 -0.018 0.000 0.666 323 V HN 0.357 nan 8.190 nan 0.000 0.456 324 V N 0.017 119.817 119.914 -0.190 0.000 2.343 324 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 324 V C 2.500 178.567 176.094 -0.045 0.000 1.051 324 V CA 2.296 64.483 62.300 -0.188 0.000 1.036 324 V CB -0.479 31.129 31.823 -0.359 0.000 0.654 324 V HN 0.522 nan 8.190 nan 0.000 0.451 325 L N 0.119 121.387 121.223 0.076 0.000 2.141 325 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 325 L C 2.427 179.338 176.870 0.069 0.000 1.094 325 L CA 1.963 56.920 54.840 0.194 0.000 0.763 325 L CB -1.150 41.139 42.059 0.384 0.000 0.908 325 L HN 0.474 nan 8.230 nan 0.000 0.437 326 G N -0.146 108.594 108.800 -0.100 0.000 2.414 326 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.215 326 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.215 326 G C 1.327 175.998 174.900 -0.381 0.000 1.188 326 G CA 0.943 45.695 45.100 -0.580 0.000 0.783 326 G HN 0.401 nan 8.290 nan 0.000 0.537 327 N N 0.997 119.555 118.700 -0.237 0.000 2.149 327 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 327 N C 2.314 177.652 175.510 -0.285 0.000 1.019 327 N CA 1.739 54.669 53.050 -0.200 0.000 0.857 327 N CB -0.313 38.093 38.487 -0.135 0.000 0.997 327 N HN 0.255 nan 8.380 nan 0.000 0.426 328 A N -0.171 122.410 122.820 -0.398 0.000 1.969 328 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 328 A C 2.258 179.555 177.584 -0.479 0.000 1.169 328 A CA 1.667 53.303 52.037 -0.669 0.000 0.635 328 A CB -0.952 17.313 19.000 -1.224 0.000 0.810 328 A HN 0.450 nan 8.150 nan 0.000 0.445 329 A N -0.635 121.989 122.820 -0.326 0.000 1.898 329 A HA 0.260 4.580 4.320 -0.000 0.000 0.214 329 A C 2.351 179.815 177.584 -0.199 0.000 1.183 329 A CA 1.530 53.442 52.037 -0.208 0.000 0.622 329 A CB -1.181 17.732 19.000 -0.144 0.000 0.824 329 A HN 0.653 nan 8.150 nan 0.000 0.444 330 G N -0.537 108.124 108.800 -0.233 0.000 2.422 330 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.218 330 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.218 330 G C 1.150 175.954 174.900 -0.159 0.000 1.140 330 G CA 0.918 45.909 45.100 -0.183 0.000 0.775 330 G HN 0.344 nan 8.290 nan 0.000 0.545 331 L N 0.794 121.906 121.223 -0.184 0.000 2.599 331 L HA 0.307 4.647 4.340 -0.000 0.000 0.230 331 L C 2.001 178.782 176.870 -0.148 0.000 1.141 331 L CA 0.450 55.192 54.840 -0.163 0.000 0.877 331 L CB -0.563 41.387 42.059 -0.183 0.000 1.009 331 L HN 0.370 nan 8.230 nan 0.000 0.447 332 G N 0.624 109.332 108.800 -0.153 0.000 2.273 332 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.280 332 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.280 332 G C 0.900 175.730 174.900 -0.117 0.000 1.047 332 G CA 0.759 45.790 45.100 -0.115 0.000 0.869 332 G HN 0.561 nan 8.290 nan 0.000 0.502 333 I N -2.753 117.699 120.570 -0.197 0.000 3.941 333 I HA 0.477 4.647 4.170 -0.000 0.000 0.321 333 I C 1.580 177.611 176.117 -0.145 0.000 1.284 333 I CA 0.254 61.446 61.300 -0.180 0.000 1.226 333 I CB -0.086 37.787 38.000 -0.212 0.000 1.045 333 I HN 0.426 nan 8.210 nan 0.000 0.420 334 M N 0.951 120.424 119.600 -0.212 0.000 2.513 334 M HA 0.804 5.284 4.480 -0.000 0.000 0.250 334 M C 0.497 176.854 176.300 0.095 0.000 1.145 334 M CA -0.119 55.167 55.300 -0.023 0.000 0.948 334 M CB 0.327 32.870 32.600 -0.096 0.000 1.405 334 M HN 0.107 nan 8.290 nan 0.000 0.546 335 G N 1.192 110.111 108.800 0.199 0.000 3.307 335 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 335 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 335 G C -0.743 174.242 174.900 0.141 0.000 0.983 335 G CA -0.522 44.670 45.100 0.154 0.000 0.804 335 G HN 0.855 nan 8.290 nan 0.000 0.531 336 E N 1.648 121.930 120.200 0.135 0.000 2.028 336 E HA 0.191 4.541 4.350 -0.000 0.000 0.275 336 E C -0.228 176.477 176.600 0.176 0.000 1.171 336 E CA -0.655 55.822 56.400 0.128 0.000 1.186 336 E CB 0.076 29.821 29.700 0.075 0.000 1.256 336 E HN 0.479 nan 8.360 nan 0.000 0.474 337 Y N 1.896 122.262 120.300 0.109 0.000 2.436 337 Y HA 0.066 4.616 4.550 -0.000 0.000 0.336 337 Y C 0.896 176.848 175.900 0.088 0.000 1.049 337 Y CA 0.049 58.227 58.100 0.131 0.000 1.294 337 Y CB 0.481 39.100 38.460 0.266 0.000 1.179 337 Y HN 0.177 nan 8.280 nan 0.000 0.520 338 R N 3.956 124.227 120.500 -0.381 0.000 2.391 338 R HA 0.122 4.462 4.340 -0.000 0.000 0.225 338 R C 0.525 176.537 176.300 -0.480 0.000 1.079 338 R CA 0.347 56.244 56.100 -0.339 0.000 1.147 338 R CB -0.249 29.926 30.300 -0.207 0.000 1.103 338 R HN 0.809 nan 8.270 nan 0.000 0.499 339 G N 0.342 108.656 108.800 -0.809 0.000 2.353 339 G HA2 0.222 4.182 3.960 -0.000 0.000 0.284 339 G HA3 0.222 4.182 3.960 -0.000 0.000 0.284 339 G C -0.436 174.384 174.900 -0.134 0.000 1.172 339 G CA -0.183 44.639 45.100 -0.463 0.000 0.854 339 G HN -0.017 nan 8.290 nan 0.000 0.485 340 T N 4.342 118.832 114.554 -0.106 0.000 2.797 340 T HA 0.534 4.884 4.350 -0.000 0.000 0.279 340 T C -2.250 172.394 174.700 -0.094 0.000 0.991 340 T CA -0.919 61.110 62.100 -0.118 0.000 0.979 340 T CB 2.035 70.835 68.868 -0.113 0.000 0.943 340 T HN 0.450 nan 8.240 nan 0.000 0.444 341 P HA 0.337 nan 4.420 nan 0.000 0.281 341 P C 0.450 177.710 177.300 -0.066 0.000 1.252 341 P CA -0.524 62.516 63.100 -0.101 0.000 0.778 341 P CB 1.410 32.976 31.700 -0.224 0.000 0.895 342 R N 1.487 121.978 120.500 -0.015 0.000 2.115 342 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 342 R C 0.941 177.243 176.300 0.004 0.000 1.100 342 R CA 0.758 56.847 56.100 -0.018 0.000 0.980 342 R CB 0.026 30.309 30.300 -0.028 0.000 0.875 342 R HN 0.494 nan 8.270 nan 0.000 0.445 343 N N 0.869 119.594 118.700 0.043 0.000 2.511 343 N HA -0.017 4.723 4.740 -0.000 0.000 0.249 343 N C 0.132 175.693 175.510 0.086 0.000 0.971 343 N CA 0.016 53.121 53.050 0.091 0.000 0.938 343 N CB 1.850 40.452 38.487 0.192 0.000 1.131 343 N HN -0.032 nan 8.380 nan 0.000 0.505 344 Q N 2.481 122.314 119.800 0.055 0.000 2.079 344 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 344 Q C 0.677 176.748 176.000 0.118 0.000 0.974 344 Q CA 1.718 57.559 55.803 0.063 0.000 0.840 344 Q CB 0.186 28.937 28.738 0.022 0.000 0.898 344 Q HN 0.589 nan 8.270 nan 0.000 0.430 345 D N -0.296 120.150 120.400 0.076 0.000 2.117 345 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 345 D C 1.843 178.160 176.300 0.028 0.000 0.987 345 D CA 1.029 55.057 54.000 0.048 0.000 0.829 345 D CB -0.015 40.797 40.800 0.020 0.000 0.961 345 D HN 0.300 nan 8.370 nan 0.000 0.460 346 L N -0.064 121.174 121.223 0.026 0.000 2.109 346 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 346 L C 2.495 179.395 176.870 0.049 0.000 1.086 346 L CA 0.731 55.561 54.840 -0.016 0.000 0.760 346 L CB -0.294 41.761 42.059 -0.007 0.000 0.910 346 L HN 0.047 nan 8.230 nan 0.000 0.437 347 Y N 0.793 121.086 120.300 -0.012 0.000 2.114 347 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 347 Y C 2.303 178.196 175.900 -0.011 0.000 1.143 347 Y CA 1.870 59.966 58.100 -0.007 0.000 1.135 347 Y CB -0.147 38.317 38.460 0.007 0.000 0.980 347 Y HN 0.216 nan 8.280 nan 0.000 0.499 348 D N 0.330 120.797 120.400 0.112 0.000 2.144 348 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 348 D C 2.231 178.500 176.300 -0.052 0.000 0.984 348 D CA 1.458 55.467 54.000 0.015 0.000 0.834 348 D CB -0.484 40.372 40.800 0.093 0.000 0.955 348 D HN 0.523 nan 8.370 nan 0.000 0.465 349 A N 1.028 123.828 122.820 -0.033 0.000 1.930 349 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 349 A C 2.303 179.866 177.584 -0.035 0.000 1.175 349 A CA 1.859 53.877 52.037 -0.031 0.000 0.627 349 A CB -0.451 18.523 19.000 -0.042 0.000 0.815 349 A HN 0.235 nan 8.150 nan 0.000 0.443 350 A N -0.481 122.291 122.820 -0.080 0.000 1.929 350 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 350 A C 2.135 179.650 177.584 -0.115 0.000 1.176 350 A CA 1.641 53.631 52.037 -0.078 0.000 0.628 350 A CB -0.360 18.575 19.000 -0.108 0.000 0.816 350 A HN 0.441 nan 8.150 nan 0.000 0.444 351 K N -0.046 120.205 120.400 -0.249 0.000 2.057 351 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 351 K C 2.171 178.686 176.600 -0.143 0.000 1.049 351 K CA 1.202 57.320 56.287 -0.282 0.000 0.931 351 K CB -0.294 31.945 32.500 -0.434 0.000 0.714 351 K HN 0.367 nan 8.250 nan 0.000 0.440 352 A N 0.335 123.105 122.820 -0.084 0.000 1.877 352 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 352 A C 2.076 179.655 177.584 -0.008 0.000 1.186 352 A CA 1.393 53.408 52.037 -0.036 0.000 0.620 352 A CB -0.877 18.119 19.000 -0.006 0.000 0.822 352 A HN 0.530 nan 8.150 nan 0.000 0.443 353 Y N 0.506 120.756 120.300 -0.085 0.000 2.242 353 Y HA -0.025 4.525 4.550 0.000 0.000 0.291 353 Y C 2.610 178.464 175.900 -0.077 0.000 1.137 353 Y CA 1.090 59.149 58.100 -0.069 0.000 1.181 353 Y CB -0.381 38.043 38.460 -0.059 0.000 0.989 353 Y HN 0.304 nan 8.280 nan 0.000 0.527 354 A N -0.028 122.757 122.820 -0.060 0.000 1.969 354 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 354 A C 2.044 179.523 177.584 -0.175 0.000 1.169 354 A CA 1.772 53.730 52.037 -0.132 0.000 0.635 354 A CB -0.598 18.337 19.000 -0.109 0.000 0.810 354 A HN 0.609 nan 8.150 nan 0.000 0.445 355 E N -0.562 119.547 120.200 -0.152 0.000 2.150 355 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 355 E C 2.162 178.671 176.600 -0.151 0.000 0.985 355 E CA 1.078 57.398 56.400 -0.133 0.000 0.814 355 E CB -0.100 29.539 29.700 -0.102 0.000 0.752 355 E HN 0.714 nan 8.360 nan 0.000 0.466 356 Q N 0.045 119.723 119.800 -0.204 0.000 2.245 356 Q HA -0.034 4.306 4.340 -0.000 0.000 0.201 356 Q C 2.140 177.973 176.000 -0.278 0.000 0.955 356 Q CA 0.491 56.158 55.803 -0.227 0.000 0.870 356 Q CB 0.180 28.770 28.738 -0.248 0.000 0.945 356 Q HN 0.304 nan 8.270 nan 0.000 0.461 357 L N 0.915 121.926 121.223 -0.354 0.000 2.093 357 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 357 L C 1.892 178.657 176.870 -0.175 0.000 1.085 357 L CA 1.200 55.861 54.840 -0.299 0.000 0.755 357 L CB -0.177 41.705 42.059 -0.296 0.000 0.904 357 L HN 0.178 nan 8.230 nan 0.000 0.435 358 K N -1.099 119.212 120.400 -0.149 0.000 2.522 358 K HA -0.013 4.307 4.320 -0.000 0.000 0.194 358 K C 1.132 177.679 176.600 -0.090 0.000 1.026 358 K CA 0.558 56.781 56.287 -0.107 0.000 1.119 358 K CB 0.327 32.770 32.500 -0.096 0.000 0.856 358 K HN 0.089 nan 8.250 nan 0.000 0.513 359 E N 0.160 120.301 120.200 -0.098 0.000 2.391 359 E HA 0.147 4.497 4.350 -0.000 0.000 0.206 359 E C 0.114 176.673 176.600 -0.069 0.000 0.851 359 E CA 0.084 56.438 56.400 -0.077 0.000 1.059 359 E CB 0.405 30.059 29.700 -0.077 0.000 1.065 359 E HN 0.274 nan 8.360 nan 0.000 0.512 360 N N -0.142 118.507 118.700 -0.084 0.000 2.460 360 N HA 0.475 5.215 4.740 -0.000 0.000 0.296 360 N C -0.009 175.465 175.510 -0.061 0.000 1.319 360 N CA 0.735 53.744 53.050 -0.069 0.000 0.945 360 N CB 0.416 38.855 38.487 -0.079 0.000 1.096 360 N HN 0.084 nan 8.380 nan 0.000 0.538 361 G N -0.286 108.483 108.800 -0.052 0.000 2.344 361 G HA2 0.072 4.032 3.960 -0.000 0.000 0.252 361 G HA3 0.072 4.032 3.960 -0.000 0.000 0.252 361 G C -1.183 173.692 174.900 -0.041 0.000 1.415 361 G CA -0.734 44.337 45.100 -0.049 0.000 1.224 361 G HN 0.309 nan 8.290 nan 0.000 0.616 362 V N 3.680 123.571 119.914 -0.038 0.000 2.539 362 V HA 0.551 4.671 4.120 -0.000 0.000 0.292 362 V C 0.947 176.992 176.094 -0.081 0.000 1.045 362 V CA -1.266 61.015 62.300 -0.031 0.000 0.945 362 V CB 1.714 33.537 31.823 0.000 0.000 0.993 362 V HN 0.591 nan 8.190 nan 0.000 0.464 363 I N 3.401 123.889 120.570 -0.136 0.000 2.471 363 I HA 0.162 4.332 4.170 -0.000 0.000 0.286 363 I C 0.365 176.221 176.117 -0.434 0.000 1.079 363 I CA 0.171 61.252 61.300 -0.364 0.000 1.398 363 I CB 0.063 37.694 38.000 -0.614 0.000 1.403 363 I HN 0.631 nan 8.210 nan 0.000 0.530 364 N N 5.939 124.434 118.700 -0.342 0.000 2.558 364 N HA 0.144 4.884 4.740 -0.000 0.000 0.233 364 N C 0.358 175.730 175.510 -0.229 0.000 1.038 364 N CA -0.226 52.709 53.050 -0.190 0.000 0.934 364 N CB 0.276 38.710 38.487 -0.088 0.000 1.175 364 N HN 0.287 nan 8.380 nan 0.000 0.512 365 Y N 0.582 120.880 120.300 -0.003 0.000 2.509 365 Y HA -0.104 4.446 4.550 -0.000 0.000 0.293 365 Y C 2.362 178.261 175.900 -0.003 0.000 1.133 365 Y CA 0.742 58.840 58.100 -0.003 0.000 1.283 365 Y CB -0.004 38.454 38.460 -0.003 0.000 1.001 365 Y HN 0.568 nan 8.280 nan 0.000 0.555 366 S N -1.271 114.496 115.700 0.113 0.000 2.453 366 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 366 S C 1.882 176.503 174.600 0.034 0.000 1.005 366 S CA 1.004 59.243 58.200 0.066 0.000 0.949 366 S CB -0.976 62.253 63.200 0.049 0.000 0.774 366 S HN 0.213 nan 8.310 nan 0.000 0.510 367 V N 1.526 121.448 119.914 0.012 0.000 2.307 367 V HA 0.040 4.160 4.120 -0.000 0.000 0.245 367 V C 1.206 177.303 176.094 0.004 0.000 1.045 367 V CA 0.910 63.208 62.300 -0.003 0.000 1.024 367 V CB -0.996 30.811 31.823 -0.027 0.000 0.651 367 V HN 0.377 nan 8.190 nan 0.000 0.449 368 L N 0.798 122.028 121.223 0.011 0.000 2.439 368 L HA 0.142 4.482 4.340 -0.000 0.000 0.269 368 L C 0.285 177.174 176.870 0.030 0.000 1.179 368 L CA 0.438 55.291 54.840 0.021 0.000 0.828 368 L CB -0.182 41.898 42.059 0.034 0.000 1.106 368 L HN 0.133 nan 8.230 nan 0.000 0.467 369 D N 2.482 122.896 120.400 0.022 0.000 3.032 369 D HA 0.234 4.874 4.640 -0.000 0.000 0.241 369 D C -0.374 175.941 176.300 0.024 0.000 1.196 369 D CA 0.055 54.067 54.000 0.020 0.000 0.927 369 D CB -0.298 40.510 40.800 0.013 0.000 1.129 369 D HN 0.250 nan 8.370 nan 0.000 0.458 370 L N 0.408 121.652 121.223 0.035 0.000 2.416 370 L HA 0.172 4.512 4.340 -0.000 0.000 0.272 370 L C 1.466 178.349 176.870 0.022 0.000 1.161 370 L CA 0.062 54.922 54.840 0.034 0.000 0.845 370 L CB 0.870 42.962 42.059 0.054 0.000 1.119 370 L HN 0.157 nan 8.230 nan 0.000 0.464 371 T N 0.952 115.515 114.554 0.015 0.000 3.244 371 T HA 0.214 4.564 4.350 -0.000 0.000 0.186 371 T C 0.486 175.187 174.700 0.003 0.000 0.768 371 T CA 0.146 62.250 62.100 0.008 0.000 2.211 371 T CB -0.007 68.865 68.868 0.006 0.000 2.114 371 T HN 0.606 nan 8.240 nan 0.000 0.420 372 A N 1.938 124.758 122.820 -0.000 0.000 2.376 372 A HA 0.418 4.738 4.320 -0.000 0.000 0.298 372 A C -0.100 177.478 177.584 -0.010 0.000 1.271 372 A CA -0.232 51.802 52.037 -0.006 0.000 0.926 372 A CB -0.574 18.422 19.000 -0.006 0.000 1.141 372 A HN 0.549 nan 8.150 nan 0.000 0.539 373 E N 1.707 121.896 120.200 -0.019 0.000 2.194 373 E HA 0.238 4.588 4.350 -0.000 0.000 0.284 373 E C 0.252 176.826 176.600 -0.042 0.000 1.035 373 E CA -0.024 56.356 56.400 -0.033 0.000 0.836 373 E CB 0.569 30.238 29.700 -0.051 0.000 1.070 373 E HN 0.739 nan 8.360 nan 0.000 0.401 374 E N 4.150 124.326 120.200 -0.040 0.000 2.714 374 E HA 0.147 4.497 4.350 -0.000 0.000 0.219 374 E C -0.187 176.385 176.600 -0.046 0.000 0.979 374 E CA -0.112 56.264 56.400 -0.038 0.000 1.092 374 E CB 0.484 30.170 29.700 -0.023 0.000 1.049 374 E HN 0.555 nan 8.360 nan 0.000 0.487 375 L N 0.000 121.183 121.223 -0.066 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 375 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 375 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502