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 2pzs_1_D DATA FIRST_RESID 5 DATA SEQUENCE PRKMYSCAFE TTTKVEDCRV WAYGYMNIED HSEYKIGNSL DEFMAWVLKV DATA SEQUENCE QADLYFHNLK FAGAFIINWL ERNGFKWSAD GLPNTYNTII SRMGQWYMID DATA SEQUENCE ICLGYKGKRK IHTVIYDSLK KLPFPVKKIA KDFKLTVLKG DIDYHKERPV DATA SEQUENCE GYKITPEEYA YIKNDIQIIA EALLIQFKQG LDRMTAGSDS LKGFKDIITT DATA SEQUENCE KKFKKVFPTL SLGLDKEVRY AYRGGFTWLN DRFKEKEIGE GMVFDVNSLY DATA SEQUENCE PAQMYSRLLP YGEPIVFEGK YVWDEDYPLH IQHIRCEFEL KEGYIPTIQI DATA SEQUENCE KXXXXYXXNE YLKSSGGEIA DLWLSNVDLE LMKEHYDLYN VEYISGLKFK DATA SEQUENCE ATTGLFKDFI DKWTYIKTTS EGAIKQLAKL MLNSLYGKFA SNPDVTGKVP DATA SEQUENCE YLKENGALGF RLGEEETKDP VYTPMGVFIT AWARYTTITA AQACYDRIIY DATA SEQUENCE CDTDSIHLTG TEIPDVIKDI VDPKKLGYWA HESTFKRAKY LRQKTYIQDI DATA SEQUENCE YMKEVDGKLV EGSPDDYTDI KFSVKCAGMT DKIKKEVTFE NFKVGFSRKM DATA SEQUENCE KPKPVQVPGG VVLVDDTFTI 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.305 177.300 0.008 0.000 1.155 5 P CA 0.000 63.109 63.100 0.016 0.000 0.800 5 P CB 0.000 31.706 31.700 0.011 0.000 0.726 6 R N 2.040 122.546 120.500 0.010 0.000 2.421 6 R HA 0.226 4.566 4.340 -0.001 0.000 0.305 6 R C 0.583 176.882 176.300 -0.003 0.000 1.039 6 R CA -0.053 56.047 56.100 -0.000 0.000 1.003 6 R CB 1.080 31.382 30.300 0.003 0.000 0.959 6 R HN 0.325 nan 8.270 nan 0.000 0.427 7 K N 2.893 123.296 120.400 0.006 0.000 2.276 7 K HA 0.126 4.445 4.320 -0.001 0.000 0.259 7 K C 0.180 176.777 176.600 -0.006 0.000 1.001 7 K CA 0.333 56.606 56.287 -0.022 0.000 0.927 7 K CB 0.629 33.148 32.500 0.031 0.000 0.969 7 K HN 0.339 nan 8.250 nan 0.000 0.490 8 M N 1.822 121.344 119.600 -0.130 0.000 2.393 8 M HA 0.339 4.819 4.480 -0.001 0.000 0.316 8 M C -1.460 174.763 176.300 -0.128 0.000 1.087 8 M CA -0.652 54.646 55.300 -0.004 0.000 0.937 8 M CB 1.494 34.062 32.600 -0.053 0.000 1.668 8 M HN 0.405 nan 8.290 nan 0.000 0.438 9 Y N 0.036 120.481 120.300 0.243 0.000 2.406 9 Y HA 0.436 4.986 4.550 -0.001 0.000 0.340 9 Y C -0.002 176.052 175.900 0.256 0.000 0.975 9 Y CA -0.755 57.505 58.100 0.268 0.000 1.056 9 Y CB 2.312 40.989 38.460 0.361 0.000 1.210 9 Y HN 0.565 nan 8.280 nan 0.000 0.448 10 S N 2.753 118.633 115.700 0.299 0.000 2.475 10 S HA 0.695 5.164 4.470 -0.001 0.000 0.281 10 S C -0.728 173.895 174.600 0.038 0.000 1.198 10 S CA -0.246 58.035 58.200 0.135 0.000 1.063 10 S CB -0.329 62.882 63.200 0.019 0.000 0.972 10 S HN 0.704 nan 8.310 nan 0.000 0.486 11 C N 3.221 122.377 119.300 -0.240 0.000 2.971 11 C HA 1.041 5.501 4.460 -0.001 0.000 0.310 11 C C 0.111 174.646 174.990 -0.758 0.000 1.285 11 C CA -0.675 58.011 59.018 -0.554 0.000 1.593 11 C CB 0.871 28.026 27.740 -0.976 0.000 2.076 11 C HN 1.094 nan 8.230 nan 0.000 0.472 12 A N 0.573 123.067 122.820 -0.543 0.000 2.612 12 A HA 0.887 5.206 4.320 -0.001 0.000 0.293 12 A C -1.566 175.992 177.584 -0.042 0.000 1.075 12 A CA -0.378 51.525 52.037 -0.223 0.000 0.680 12 A CB 0.859 19.786 19.000 -0.122 0.000 1.279 12 A HN 0.754 nan 8.150 nan 0.000 0.411 13 F N 0.558 120.517 119.950 0.015 0.000 2.561 13 F HA 0.581 5.108 4.527 -0.001 0.000 0.321 13 F C 0.243 175.880 175.800 -0.272 0.000 1.065 13 F CA -0.814 57.071 58.000 -0.192 0.000 0.934 13 F CB 2.132 40.981 39.000 -0.252 0.000 1.215 13 F HN 0.484 nan 8.300 nan 0.000 0.471 14 E N 1.189 121.202 120.200 -0.312 0.000 2.227 14 E HA 0.474 4.823 4.350 -0.001 0.000 0.268 14 E C -0.884 175.332 176.600 -0.640 0.000 0.907 14 E CA -0.442 55.662 56.400 -0.494 0.000 0.786 14 E CB 2.461 31.605 29.700 -0.927 0.000 1.191 14 E HN 0.705 nan 8.360 nan 0.000 0.411 15 T N -2.048 112.442 114.554 -0.107 0.000 2.864 15 T HA 0.536 4.886 4.350 -0.001 0.000 0.299 15 T C 0.197 175.160 174.700 0.438 0.000 1.166 15 T CA -0.902 61.239 62.100 0.068 0.000 1.007 15 T CB 1.378 70.183 68.868 -0.105 0.000 1.219 15 T HN 0.383 nan 8.240 nan 0.000 0.506 16 T N -1.225 113.548 114.554 0.365 0.000 2.816 16 T HA 0.432 4.782 4.350 -0.001 0.000 0.282 16 T C 0.799 175.620 174.700 0.201 0.000 0.993 16 T CA -0.409 61.824 62.100 0.223 0.000 0.994 16 T CB 0.760 69.709 68.868 0.135 0.000 1.025 16 T HN 0.625 nan 8.240 nan 0.000 0.529 17 T N -0.050 114.551 114.554 0.078 0.000 3.022 17 T HA 0.177 4.527 4.350 -0.001 0.000 0.250 17 T C 0.384 175.136 174.700 0.087 0.000 1.060 17 T CA 0.085 62.234 62.100 0.081 0.000 1.013 17 T CB 0.001 68.795 68.868 -0.122 0.000 0.982 17 T HN 0.503 nan 8.240 nan 0.000 0.508 18 K N 1.593 122.030 120.400 0.061 0.000 2.248 18 K HA 0.371 4.690 4.320 -0.001 0.000 0.281 18 K C 0.838 177.474 176.600 0.060 0.000 1.054 18 K CA -0.342 55.973 56.287 0.047 0.000 0.903 18 K CB 1.965 34.477 32.500 0.020 0.000 1.077 18 K HN -0.170 nan 8.250 nan 0.000 0.474 19 V N 2.974 122.921 119.914 0.054 0.000 2.428 19 V HA -0.316 3.803 4.120 -0.001 0.000 0.255 19 V C 1.327 177.436 176.094 0.025 0.000 1.080 19 V CA 2.063 64.386 62.300 0.038 0.000 1.083 19 V CB -0.525 31.317 31.823 0.033 0.000 0.665 19 V HN 0.759 nan 8.190 nan 0.000 0.461 20 E N -1.133 119.082 120.200 0.025 0.000 2.415 20 E HA 0.066 4.416 4.350 -0.001 0.000 0.197 20 E C 0.636 177.250 176.600 0.024 0.000 1.007 20 E CA 0.456 56.867 56.400 0.019 0.000 0.890 20 E CB 0.177 29.885 29.700 0.014 0.000 0.891 20 E HN 0.474 nan 8.360 nan 0.000 0.496 21 D N 0.106 120.527 120.400 0.035 0.000 2.968 21 D HA 0.077 4.717 4.640 -0.001 0.000 0.301 21 D C -1.584 174.762 176.300 0.076 0.000 1.226 21 D CA -0.591 53.436 54.000 0.046 0.000 0.746 21 D CB 0.092 40.911 40.800 0.032 0.000 1.278 21 D HN 0.097 nan 8.370 nan 0.000 0.544 22 C N 4.267 123.623 119.300 0.093 0.000 2.225 22 C HA 0.794 5.254 4.460 -0.001 0.000 0.328 22 C C 0.052 175.183 174.990 0.235 0.000 1.187 22 C CA -0.330 58.784 59.018 0.160 0.000 1.665 22 C CB -1.216 26.582 27.740 0.097 0.000 2.253 22 C HN 0.569 nan 8.230 nan 0.000 0.497 23 R N 3.887 124.554 120.500 0.277 0.000 2.781 23 R HA 0.692 5.031 4.340 -0.001 0.000 0.269 23 R C -1.918 174.448 176.300 0.109 0.000 1.025 23 R CA -0.750 55.503 56.100 0.256 0.000 0.914 23 R CB 0.922 31.320 30.300 0.162 0.000 1.236 23 R HN 0.319 nan 8.270 nan 0.000 0.465 24 V N 2.611 122.471 119.914 -0.088 0.000 2.530 24 V HA 0.125 4.245 4.120 -0.001 0.000 0.282 24 V C 0.644 176.703 176.094 -0.058 0.000 1.048 24 V CA -0.199 61.905 62.300 -0.327 0.000 0.997 24 V CB 0.802 32.220 31.823 -0.675 0.000 0.987 24 V HN 0.888 nan 8.190 nan 0.000 0.477 25 W N 3.565 124.803 121.300 -0.103 0.000 2.975 25 W HA 0.704 5.364 4.660 -0.001 0.000 0.316 25 W C -0.070 176.461 176.519 0.020 0.000 1.131 25 W CA 0.275 57.614 57.345 -0.010 0.000 1.624 25 W CB 0.313 29.765 29.460 -0.013 0.000 1.038 25 W HN 0.586 nan 8.180 nan 0.000 0.571 26 A N 1.602 124.043 122.820 -0.632 0.000 2.517 26 A HA 0.623 4.942 4.320 -0.001 0.000 0.297 26 A C -1.917 175.436 177.584 -0.385 0.000 1.050 26 A CA -0.661 51.057 52.037 -0.532 0.000 0.694 26 A CB 0.828 19.336 19.000 -0.819 0.000 1.277 26 A HN 0.337 nan 8.150 nan 0.000 0.400 27 Y N -0.052 120.091 120.300 -0.263 0.000 2.562 27 Y HA 0.903 5.452 4.550 -0.000 0.000 0.343 27 Y C 0.085 175.891 175.900 -0.157 0.000 1.025 27 Y CA -1.082 56.929 58.100 -0.147 0.000 1.082 27 Y CB 1.628 39.990 38.460 -0.163 0.000 1.264 27 Y HN 1.086 nan 8.280 nan 0.000 0.478 28 G N 1.501 110.334 108.800 0.054 0.000 2.719 28 G HA2 0.536 4.496 3.960 -0.001 0.000 0.298 28 G HA3 0.536 4.496 3.960 -0.001 0.000 0.298 28 G C -2.414 172.536 174.900 0.084 0.000 1.411 28 G CA -0.941 44.115 45.100 -0.073 0.000 0.991 28 G HN 1.046 nan 8.290 nan 0.000 0.509 29 Y N -0.361 119.957 120.300 0.029 0.000 2.534 29 Y HA 0.866 5.415 4.550 -0.000 0.000 0.345 29 Y C -0.826 175.137 175.900 0.106 0.000 1.031 29 Y CA -2.189 55.913 58.100 0.003 0.000 1.022 29 Y CB 2.303 40.619 38.460 -0.241 0.000 1.292 29 Y HN 0.705 nan 8.280 nan 0.000 0.459 30 M N 4.135 124.008 119.600 0.454 0.000 2.322 30 M HA 0.394 4.874 4.480 -0.001 0.000 0.286 30 M C -1.939 174.603 176.300 0.403 0.000 1.111 30 M CA -0.605 54.919 55.300 0.372 0.000 0.941 30 M CB 1.758 34.419 32.600 0.102 0.000 1.671 30 M HN 0.864 nan 8.290 nan 0.000 0.470 31 N N 4.619 123.488 118.700 0.281 0.000 2.452 31 N HA 0.080 4.819 4.740 -0.001 0.000 0.266 31 N C 0.717 176.229 175.510 0.002 0.000 1.209 31 N CA 0.048 52.990 53.050 -0.181 0.000 0.929 31 N CB 0.591 38.987 38.487 -0.151 0.000 1.063 31 N HN 0.787 nan 8.380 nan 0.000 0.472 32 I N 3.266 123.788 120.570 -0.081 0.000 2.361 32 I HA -0.190 3.979 4.170 -0.001 0.000 0.251 32 I C 1.530 177.646 176.117 -0.002 0.000 1.133 32 I CA 1.265 62.595 61.300 0.050 0.000 1.413 32 I CB -0.692 37.272 38.000 -0.062 0.000 1.073 32 I HN 0.640 nan 8.210 nan 0.000 0.424 33 E N -0.408 119.713 120.200 -0.132 0.000 2.400 33 E HA -0.072 4.278 4.350 -0.001 0.000 0.195 33 E C 0.184 176.644 176.600 -0.233 0.000 1.012 33 E CA 0.230 56.523 56.400 -0.179 0.000 0.875 33 E CB 0.388 30.007 29.700 -0.136 0.000 0.859 33 E HN 0.178 nan 8.360 nan 0.000 0.498 34 D N -0.746 119.550 120.400 -0.173 0.000 2.517 34 D HA 0.073 4.713 4.640 -0.001 0.000 0.263 34 D C -0.291 176.025 176.300 0.026 0.000 1.233 34 D CA -0.292 53.642 54.000 -0.108 0.000 0.849 34 D CB -0.237 40.543 40.800 -0.032 0.000 1.261 34 D HN 0.137 nan 8.370 nan 0.000 0.516 35 H N -0.023 119.054 119.070 0.013 0.000 2.557 35 H HA -0.079 4.477 4.556 -0.001 0.000 0.287 35 H C 1.972 177.342 175.328 0.071 0.000 1.043 35 H CA 1.077 57.134 56.048 0.015 0.000 1.226 35 H CB 0.499 30.243 29.762 -0.030 0.000 1.361 35 H HN 0.286 nan 8.280 nan 0.000 0.592 36 S N 0.262 116.077 115.700 0.192 0.000 2.436 36 S HA -0.115 4.354 4.470 -0.001 0.000 0.228 36 S C 1.026 175.797 174.600 0.284 0.000 1.014 36 S CA 0.075 58.407 58.200 0.221 0.000 0.950 36 S CB 0.165 63.442 63.200 0.129 0.000 0.784 36 S HN 0.408 nan 8.310 nan 0.000 0.504 37 E N 1.088 121.428 120.200 0.234 0.000 2.003 37 E HA 0.349 4.699 4.350 -0.001 0.000 0.279 37 E C -1.040 175.761 176.600 0.335 0.000 1.132 37 E CA -0.552 55.989 56.400 0.235 0.000 0.888 37 E CB 0.195 30.034 29.700 0.231 0.000 1.056 37 E HN 0.642 nan 8.360 nan 0.000 0.399 38 Y N 1.831 122.155 120.300 0.040 0.000 2.713 38 Y HA 0.632 5.181 4.550 -0.001 0.000 0.335 38 Y C -1.958 173.721 175.900 -0.368 0.000 1.222 38 Y CA -1.410 56.602 58.100 -0.148 0.000 1.061 38 Y CB 1.090 39.478 38.460 -0.119 0.000 1.314 38 Y HN 0.195 nan 8.280 nan 0.000 0.453 39 K N 1.772 121.685 120.400 -0.811 0.000 2.557 39 K HA 0.687 5.007 4.320 -0.001 0.000 0.257 39 K C -2.451 173.781 176.600 -0.614 0.000 0.933 39 K CA -0.394 55.398 56.287 -0.825 0.000 0.820 39 K CB 1.716 33.671 32.500 -0.908 0.000 1.330 39 K HN 0.841 nan 8.250 nan 0.000 0.432 40 I N 3.199 123.459 120.570 -0.516 0.000 2.498 40 I HA 0.709 4.879 4.170 -0.001 0.000 0.290 40 I C 0.169 175.873 176.117 -0.689 0.000 1.032 40 I CA -0.869 60.025 61.300 -0.677 0.000 1.073 40 I CB 2.166 39.694 38.000 -0.788 0.000 1.251 40 I HN 0.792 nan 8.210 nan 0.000 0.426 41 G N 3.394 111.481 108.800 -1.190 0.000 2.827 41 G HA2 0.323 4.283 3.960 -0.001 0.000 0.296 41 G HA3 0.323 4.283 3.960 -0.001 0.000 0.296 41 G C -0.702 173.910 174.900 -0.480 0.000 1.362 41 G CA -0.419 44.232 45.100 -0.747 0.000 0.809 41 G HN 0.619 nan 8.290 nan 0.000 0.522 42 N N -1.399 117.270 118.700 -0.051 0.000 2.299 42 N HA 0.221 4.961 4.740 -0.001 0.000 0.246 42 N C -0.446 175.168 175.510 0.174 0.000 1.254 42 N CA 0.012 53.116 53.050 0.089 0.000 0.879 42 N CB 1.128 39.706 38.487 0.152 0.000 1.214 42 N HN 0.496 nan 8.380 nan 0.000 0.510 43 S N 0.341 116.205 115.700 0.274 0.000 2.677 43 S HA 0.351 4.821 4.470 -0.001 0.000 0.283 43 S C 0.360 175.052 174.600 0.153 0.000 1.159 43 S CA -0.740 57.581 58.200 0.202 0.000 1.001 43 S CB 0.946 64.260 63.200 0.190 0.000 1.032 43 S HN 0.086 nan 8.310 nan 0.000 0.487 44 L N 4.138 125.373 121.223 0.019 0.000 2.093 44 L HA 0.129 4.468 4.340 -0.001 0.000 0.208 44 L C 1.654 178.456 176.870 -0.115 0.000 1.085 44 L CA 2.103 56.870 54.840 -0.122 0.000 0.755 44 L CB -0.668 41.294 42.059 -0.162 0.000 0.904 44 L HN 0.751 nan 8.230 nan 0.000 0.435 45 D N -0.323 120.107 120.400 0.049 0.000 2.149 45 D HA -0.234 4.406 4.640 -0.001 0.000 0.198 45 D C 2.070 178.385 176.300 0.025 0.000 0.990 45 D CA 1.419 55.505 54.000 0.144 0.000 0.839 45 D CB 0.098 41.052 40.800 0.257 0.000 0.948 45 D HN 0.564 nan 8.370 nan 0.000 0.460 46 E N -1.054 119.163 120.200 0.029 0.000 2.112 46 E HA -0.100 4.249 4.350 -0.001 0.000 0.190 46 E C 1.857 178.384 176.600 -0.122 0.000 0.979 46 E CA 0.012 56.424 56.400 0.021 0.000 0.814 46 E CB -0.040 29.736 29.700 0.127 0.000 0.762 46 E HN 0.146 nan 8.360 nan 0.000 0.460 47 F N 1.125 120.772 119.950 -0.506 0.000 2.069 47 F HA -0.269 4.258 4.527 -0.001 0.000 0.298 47 F C 2.075 177.712 175.800 -0.271 0.000 1.113 47 F CA 1.475 59.102 58.000 -0.621 0.000 1.214 47 F CB -0.112 38.478 39.000 -0.683 0.000 0.978 47 F HN 0.047 nan 8.300 nan 0.000 0.474 48 M N 0.470 119.817 119.600 -0.422 0.000 2.117 48 M HA -0.125 4.354 4.480 -0.001 0.000 0.262 48 M C 2.589 178.592 176.300 -0.495 0.000 1.065 48 M CA 1.598 56.461 55.300 -0.729 0.000 1.114 48 M CB -2.084 29.548 32.600 -1.612 0.000 1.361 48 M HN 0.324 nan 8.290 nan 0.000 0.408 49 A N -0.414 122.255 122.820 -0.251 0.000 1.903 49 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 49 A C 2.077 179.574 177.584 -0.144 0.000 1.191 49 A CA 2.192 54.176 52.037 -0.088 0.000 0.638 49 A CB -1.524 17.483 19.000 0.013 0.000 0.823 49 A HN 0.718 nan 8.150 nan 0.000 0.451 50 W N 0.599 121.667 121.300 -0.386 0.000 2.355 50 W HA -0.149 4.511 4.660 -0.000 0.000 0.309 50 W C 1.954 178.125 176.519 -0.579 0.000 1.206 50 W CA 2.188 59.255 57.345 -0.463 0.000 1.284 50 W CB -0.548 28.585 29.460 -0.545 0.000 1.145 50 W HN 0.102 nan 8.180 nan 0.000 0.502 51 V N 1.776 121.216 119.914 -0.790 0.000 2.317 51 V HA -0.360 3.759 4.120 -0.001 0.000 0.251 51 V C 2.264 177.939 176.094 -0.698 0.000 1.065 51 V CA 2.244 63.979 62.300 -0.942 0.000 1.049 51 V CB -1.056 30.342 31.823 -0.709 0.000 0.651 51 V HN 0.300 nan 8.190 nan 0.000 0.450 52 L N -1.261 119.681 121.223 -0.469 0.000 2.478 52 L HA -0.030 4.310 4.340 -0.001 0.000 0.223 52 L C 2.304 179.015 176.870 -0.266 0.000 1.140 52 L CA 1.057 55.733 54.840 -0.273 0.000 0.842 52 L CB -0.391 41.620 42.059 -0.080 0.000 0.953 52 L HN 0.279 nan 8.230 nan 0.000 0.452 53 K N -0.452 119.725 120.400 -0.372 0.000 2.276 53 K HA 0.014 4.334 4.320 -0.001 0.000 0.198 53 K C 2.010 178.362 176.600 -0.412 0.000 1.052 53 K CA 0.635 56.735 56.287 -0.312 0.000 0.984 53 K CB 0.317 32.682 32.500 -0.225 0.000 0.836 53 K HN 0.118 nan 8.250 nan 0.000 0.490 54 V N 0.390 119.868 119.914 -0.727 0.000 2.392 54 V HA -0.239 3.881 4.120 -0.001 0.000 0.249 54 V C 0.504 176.346 176.094 -0.421 0.000 1.059 54 V CA 1.135 63.010 62.300 -0.708 0.000 1.051 54 V CB -1.132 29.937 31.823 -1.256 0.000 0.658 54 V HN 0.428 nan 8.190 nan 0.000 0.455 55 Q N -0.233 119.319 119.800 -0.413 0.000 2.443 55 Q HA -0.176 4.163 4.340 -0.001 0.000 0.337 55 Q C 0.092 175.924 176.000 -0.280 0.000 1.401 55 Q CA 0.407 56.020 55.803 -0.316 0.000 0.943 55 Q CB -1.851 26.760 28.738 -0.211 0.000 1.177 55 Q HN 1.034 nan 8.270 nan 0.000 0.394 56 A N 0.221 122.853 122.820 -0.313 0.000 2.437 56 A HA 0.678 4.998 4.320 -0.001 0.000 0.292 56 A C -1.054 176.441 177.584 -0.148 0.000 1.173 56 A CA -0.856 51.094 52.037 -0.146 0.000 0.785 56 A CB 1.252 20.281 19.000 0.048 0.000 1.351 56 A HN 0.161 nan 8.150 nan 0.000 0.431 57 D N 1.559 121.954 120.400 -0.009 0.000 2.359 57 D HA 0.487 5.127 4.640 -0.001 0.000 0.230 57 D C -0.396 175.922 176.300 0.030 0.000 1.118 57 D CA 0.339 54.334 54.000 -0.008 0.000 0.844 57 D CB 0.859 41.757 40.800 0.163 0.000 1.059 57 D HN 0.383 nan 8.370 nan 0.000 0.493 58 L N 2.012 123.189 121.223 -0.076 0.000 2.360 58 L HA 0.441 4.781 4.340 -0.001 0.000 0.271 58 L C -0.533 176.304 176.870 -0.056 0.000 1.057 58 L CA -0.910 53.971 54.840 0.068 0.000 0.803 58 L CB 0.673 42.805 42.059 0.122 0.000 1.207 58 L HN 0.278 nan 8.230 nan 0.000 0.445 59 Y N 1.009 121.439 120.300 0.216 0.000 2.361 59 Y HA 0.491 5.040 4.550 -0.001 0.000 0.337 59 Y C -0.513 175.414 175.900 0.046 0.000 0.965 59 Y CA -0.379 57.859 58.100 0.230 0.000 1.091 59 Y CB 1.866 40.456 38.460 0.216 0.000 1.182 59 Y HN 0.254 nan 8.280 nan 0.000 0.450 60 F N 0.983 121.076 119.950 0.238 0.000 2.492 60 F HA 0.334 4.860 4.527 -0.001 0.000 0.327 60 F C -0.048 175.860 175.800 0.179 0.000 1.079 60 F CA -1.033 57.040 58.000 0.121 0.000 0.967 60 F CB 1.176 40.163 39.000 -0.022 0.000 1.169 60 F HN 0.453 nan 8.300 nan 0.000 0.472 61 H N 2.899 122.079 119.070 0.184 0.000 2.846 61 H HA 0.237 4.793 4.556 -0.001 0.000 0.278 61 H C -0.270 175.111 175.328 0.089 0.000 1.117 61 H CA -0.085 56.026 56.048 0.105 0.000 1.406 61 H CB -0.070 29.709 29.762 0.028 0.000 1.445 61 H HN 0.536 nan 8.280 nan 0.000 0.469 62 N N 3.682 122.321 118.700 -0.101 0.000 2.890 62 N HA -0.180 4.559 4.740 -0.001 0.000 0.257 62 N C 0.260 175.751 175.510 -0.032 0.000 1.111 62 N CA 0.190 53.185 53.050 -0.091 0.000 0.669 62 N CB -1.220 37.212 38.487 -0.093 0.000 0.950 62 N HN 0.537 nan 8.380 nan 0.000 0.568 63 L N 1.635 122.846 121.223 -0.019 0.000 2.191 63 L HA -0.007 4.333 4.340 -0.001 0.000 0.212 63 L C 2.235 178.852 176.870 -0.421 0.000 1.103 63 L CA 2.289 57.089 54.840 -0.066 0.000 0.769 63 L CB -0.361 41.789 42.059 0.150 0.000 0.908 63 L HN 0.554 nan 8.230 nan 0.000 0.438 64 K N -1.554 118.522 120.400 -0.540 0.000 2.127 64 K HA -0.277 4.043 4.320 -0.001 0.000 0.208 64 K C 1.986 178.126 176.600 -0.768 0.000 1.047 64 K CA 2.113 57.738 56.287 -1.104 0.000 0.927 64 K CB -0.293 31.896 32.500 -0.517 0.000 0.716 64 K HN 0.348 nan 8.250 nan 0.000 0.450 65 F N 0.161 119.843 119.950 -0.447 0.000 2.135 65 F HA 0.080 4.606 4.527 -0.001 0.000 0.280 65 F C 2.144 177.888 175.800 -0.093 0.000 1.109 65 F CA 1.257 59.138 58.000 -0.197 0.000 1.163 65 F CB -0.772 38.188 39.000 -0.067 0.000 1.062 65 F HN 0.041 nan 8.300 nan 0.000 0.496 66 A N 0.587 123.436 122.820 0.048 0.000 1.915 66 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 66 A C 2.387 179.828 177.584 -0.239 0.000 1.198 66 A CA 2.239 54.168 52.037 -0.179 0.000 0.647 66 A CB -1.992 16.498 19.000 -0.851 0.000 0.825 66 A HN 0.614 nan 8.150 nan 0.000 0.456 67 G N -0.998 107.565 108.800 -0.395 0.000 2.432 67 G HA2 0.011 3.971 3.960 -0.001 0.000 0.219 67 G HA3 0.011 3.971 3.960 -0.001 0.000 0.219 67 G C 1.697 176.542 174.900 -0.092 0.000 1.135 67 G CA 1.432 46.400 45.100 -0.221 0.000 0.767 67 G HN 0.911 nan 8.290 nan 0.000 0.550 68 A N 0.603 123.241 122.820 -0.302 0.000 1.908 68 A HA 0.045 4.365 4.320 -0.001 0.000 0.218 68 A C 2.142 179.606 177.584 -0.201 0.000 1.181 68 A CA 1.487 53.401 52.037 -0.205 0.000 0.627 68 A CB -0.568 18.186 19.000 -0.411 0.000 0.818 68 A HN 0.314 nan 8.150 nan 0.000 0.445 69 F N 0.017 119.881 119.950 -0.143 0.000 2.186 69 F HA -0.073 4.453 4.527 -0.001 0.000 0.299 69 F C 2.194 178.011 175.800 0.029 0.000 1.090 69 F CA 1.208 59.168 58.000 -0.066 0.000 1.307 69 F CB -0.309 38.638 39.000 -0.089 0.000 1.019 69 F HN 0.133 nan 8.300 nan 0.000 0.489 70 I N -0.217 120.482 120.570 0.216 0.000 2.252 70 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 70 I C 2.286 178.465 176.117 0.102 0.000 1.102 70 I CA 1.444 62.838 61.300 0.156 0.000 1.385 70 I CB -0.526 37.515 38.000 0.069 0.000 1.064 70 I HN 0.107 nan 8.210 nan 0.000 0.414 71 I N 0.648 121.246 120.570 0.046 0.000 2.353 71 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 71 I C 2.227 178.356 176.117 0.021 0.000 1.119 71 I CA 1.095 62.366 61.300 -0.049 0.000 1.417 71 I CB -0.595 37.420 38.000 0.025 0.000 1.078 71 I HN 0.321 nan 8.210 nan 0.000 0.421 72 N N 0.179 118.902 118.700 0.038 0.000 2.149 72 N HA -0.252 4.488 4.740 -0.001 0.000 0.188 72 N C 1.703 177.271 175.510 0.097 0.000 1.019 72 N CA 1.724 54.789 53.050 0.024 0.000 0.857 72 N CB -0.171 38.294 38.487 -0.037 0.000 0.997 72 N HN 0.472 nan 8.380 nan 0.000 0.426 73 W N 1.913 123.202 121.300 -0.020 0.000 2.444 73 W HA 0.048 4.707 4.660 -0.001 0.000 0.308 73 W C 2.098 178.620 176.519 0.005 0.000 1.183 73 W CA 0.561 57.908 57.345 0.004 0.000 1.340 73 W CB -0.449 29.020 29.460 0.015 0.000 1.138 73 W HN -0.093 nan 8.180 nan 0.000 0.510 74 L N 0.738 122.148 121.223 0.311 0.000 2.013 74 L HA -0.290 4.050 4.340 -0.001 0.000 0.212 74 L C 2.554 179.485 176.870 0.101 0.000 1.073 74 L CA 1.692 56.618 54.840 0.143 0.000 0.753 74 L CB -0.987 40.987 42.059 -0.141 0.000 0.890 74 L HN -0.007 nan 8.230 nan 0.000 0.432 75 E N -0.026 120.224 120.200 0.082 0.000 2.265 75 E HA -0.180 4.170 4.350 -0.001 0.000 0.196 75 E C 2.134 178.735 176.600 0.001 0.000 0.996 75 E CA 0.977 57.439 56.400 0.105 0.000 0.832 75 E CB -0.086 29.673 29.700 0.099 0.000 0.756 75 E HN 0.467 nan 8.360 nan 0.000 0.491 76 R N 0.241 120.674 120.500 -0.113 0.000 2.334 76 R HA 0.134 4.474 4.340 -0.001 0.000 0.216 76 R C 0.642 176.757 176.300 -0.308 0.000 0.905 76 R CA 0.053 56.042 56.100 -0.186 0.000 1.064 76 R CB 0.405 30.588 30.300 -0.194 0.000 1.046 76 R HN 0.003 nan 8.270 nan 0.000 0.508 77 N N -0.222 118.246 118.700 -0.386 0.000 2.497 77 N HA 0.097 4.837 4.740 -0.001 0.000 0.284 77 N C -0.167 175.279 175.510 -0.107 0.000 1.459 77 N CA 0.424 53.219 53.050 -0.425 0.000 0.899 77 N CB 1.930 39.738 38.487 -1.132 0.000 1.316 77 N HN 0.252 nan 8.380 nan 0.000 0.500 78 G N 0.758 109.522 108.800 -0.059 0.000 2.137 78 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.237 78 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.237 78 G C -0.369 174.417 174.900 -0.189 0.000 1.002 78 G CA -0.160 44.874 45.100 -0.110 0.000 0.702 78 G HN 0.262 nan 8.290 nan 0.000 0.515 79 F N 0.356 120.330 119.950 0.039 0.000 2.450 79 F HA 0.724 5.250 4.527 -0.001 0.000 0.332 79 F C 0.689 176.624 175.800 0.225 0.000 1.093 79 F CA -0.588 57.506 58.000 0.158 0.000 1.003 79 F CB 1.784 40.932 39.000 0.247 0.000 1.151 79 F HN -0.093 nan 8.300 nan 0.000 0.474 80 K N 1.178 121.784 120.400 0.344 0.000 2.385 80 K HA 0.207 4.527 4.320 -0.001 0.000 0.248 80 K C -1.561 175.039 176.600 0.001 0.000 0.955 80 K CA -0.974 55.447 56.287 0.224 0.000 0.816 80 K CB 2.289 34.851 32.500 0.103 0.000 1.250 80 K HN 0.662 nan 8.250 nan 0.000 0.434 81 W N 1.878 122.985 121.300 -0.321 0.000 2.251 81 W HA 0.148 4.807 4.660 -0.001 0.000 0.327 81 W C -0.168 176.162 176.519 -0.314 0.000 1.361 81 W CA 0.951 57.908 57.345 -0.647 0.000 1.234 81 W CB 0.709 29.906 29.460 -0.439 0.000 1.212 81 W HN 0.365 nan 8.180 nan 0.000 0.557 82 S N 4.162 119.181 115.700 -1.135 0.000 2.566 82 S HA 0.564 5.034 4.470 -0.001 0.000 0.273 82 S C 0.119 173.939 174.600 -1.300 0.000 1.157 82 S CA -0.162 57.458 58.200 -0.966 0.000 0.938 82 S CB 1.243 64.189 63.200 -0.423 0.000 1.087 82 S HN 0.837 nan 8.310 nan 0.000 0.474 83 A N 2.783 124.885 122.820 -1.197 0.000 2.251 83 A HA 0.248 4.568 4.320 -0.001 0.000 0.209 83 A C 0.579 177.965 177.584 -0.330 0.000 1.187 83 A CA 0.434 52.050 52.037 -0.701 0.000 0.823 83 A CB -0.101 18.712 19.000 -0.311 0.000 0.846 83 A HN 0.757 nan 8.150 nan 0.000 0.486 84 D N -0.529 119.697 120.400 -0.290 0.000 2.479 84 D HA 0.245 4.884 4.640 -0.001 0.000 0.218 84 D C 0.909 177.147 176.300 -0.103 0.000 1.177 84 D CA 0.638 54.548 54.000 -0.151 0.000 0.830 84 D CB 0.123 40.856 40.800 -0.112 0.000 1.014 84 D HN 0.410 nan 8.370 nan 0.000 0.503 85 G N 1.998 110.714 108.800 -0.141 0.000 2.372 85 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.297 85 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.297 85 G C 0.130 175.060 174.900 0.049 0.000 1.005 85 G CA 0.128 45.191 45.100 -0.062 0.000 1.173 85 G HN 0.299 nan 8.290 nan 0.000 0.511 86 L N 0.294 121.515 121.223 -0.002 0.000 2.416 86 L HA 0.449 4.788 4.340 -0.001 0.000 0.262 86 L C -1.584 175.315 176.870 0.048 0.000 1.093 86 L CA -2.448 52.424 54.840 0.054 0.000 0.801 86 L CB 1.047 43.100 42.059 -0.010 0.000 1.191 86 L HN 0.007 nan 8.230 nan 0.000 0.459 87 P HA 0.005 nan 4.420 nan 0.000 0.269 87 P C -0.643 176.625 177.300 -0.053 0.000 1.209 87 P CA 0.009 63.116 63.100 0.012 0.000 0.776 87 P CB 0.205 31.919 31.700 0.025 0.000 0.876 88 N N -1.119 117.517 118.700 -0.107 0.000 2.714 88 N HA -0.151 4.589 4.740 -0.001 0.000 0.252 88 N C -0.029 175.403 175.510 -0.130 0.000 1.014 88 N CA 1.486 54.274 53.050 -0.436 0.000 0.735 88 N CB -1.533 36.596 38.487 -0.596 0.000 0.924 88 N HN 0.653 nan 8.380 nan 0.000 0.540 89 T N -2.767 111.895 114.554 0.181 0.000 2.864 89 T HA 0.756 5.105 4.350 -0.001 0.000 0.289 89 T C -0.660 174.249 174.700 0.348 0.000 1.082 89 T CA -0.921 61.310 62.100 0.220 0.000 1.009 89 T CB 2.477 71.321 68.868 -0.040 0.000 1.234 89 T HN 0.247 nan 8.240 nan 0.000 0.526 90 Y N -0.160 120.182 120.300 0.070 0.000 2.504 90 Y HA 0.810 5.360 4.550 -0.001 0.000 0.344 90 Y C -0.943 174.825 175.900 -0.219 0.000 1.023 90 Y CA -1.234 56.855 58.100 -0.019 0.000 1.020 90 Y CB 1.271 39.753 38.460 0.036 0.000 1.282 90 Y HN 0.776 nan 8.280 nan 0.000 0.454 91 N N 1.171 119.767 118.700 -0.173 0.000 2.443 91 N HA 0.719 5.458 4.740 -0.001 0.000 0.293 91 N C -1.156 174.401 175.510 0.079 0.000 1.159 91 N CA -0.085 52.776 53.050 -0.316 0.000 0.904 91 N CB 1.988 40.318 38.487 -0.263 0.000 1.214 91 N HN 0.970 nan 8.380 nan 0.000 0.513 92 T N -1.085 113.613 114.554 0.240 0.000 2.903 92 T HA 0.614 4.963 4.350 -0.001 0.000 0.299 92 T C -0.387 174.430 174.700 0.196 0.000 1.093 92 T CA -0.766 61.489 62.100 0.259 0.000 1.002 92 T CB 0.552 69.595 68.868 0.291 0.000 1.127 92 T HN 0.324 nan 8.240 nan 0.000 0.488 93 I N 2.530 123.181 120.570 0.135 0.000 2.405 93 I HA 0.441 4.611 4.170 -0.001 0.000 0.280 93 I C -0.875 175.303 176.117 0.102 0.000 1.027 93 I CA -0.744 60.631 61.300 0.126 0.000 1.161 93 I CB 0.785 38.870 38.000 0.142 0.000 1.300 93 I HN 0.529 nan 8.210 nan 0.000 0.463 94 I N 5.119 125.687 120.570 -0.003 0.000 2.439 94 I HA 0.241 4.410 4.170 -0.001 0.000 0.285 94 I C 0.576 176.685 176.117 -0.012 0.000 1.021 94 I CA -0.480 60.749 61.300 -0.118 0.000 1.091 94 I CB 2.116 39.845 38.000 -0.451 0.000 1.242 94 I HN 0.545 nan 8.210 nan 0.000 0.439 95 S N 5.376 121.129 115.700 0.089 0.000 2.600 95 S HA 0.244 4.713 4.470 -0.001 0.000 0.265 95 S C 1.267 175.878 174.600 0.018 0.000 1.325 95 S CA -0.365 57.880 58.200 0.075 0.000 1.002 95 S CB 1.242 64.535 63.200 0.156 0.000 0.921 95 S HN 0.764 nan 8.310 nan 0.000 0.554 96 R N -0.016 120.492 120.500 0.014 0.000 2.153 96 R HA -0.120 4.219 4.340 -0.001 0.000 0.252 96 R C 1.588 177.890 176.300 0.004 0.000 1.158 96 R CA 1.904 58.007 56.100 0.004 0.000 0.975 96 R CB -0.340 29.964 30.300 0.007 0.000 0.871 96 R HN 0.700 nan 8.270 nan 0.000 0.450 97 M N -1.061 118.552 119.600 0.022 0.000 2.561 97 M HA 0.110 4.590 4.480 -0.001 0.000 0.238 97 M C 1.071 177.381 176.300 0.017 0.000 1.131 97 M CA 0.989 56.303 55.300 0.023 0.000 1.046 97 M CB 0.813 33.438 32.600 0.042 0.000 1.532 97 M HN 0.511 nan 8.290 nan 0.000 0.497 98 G N 0.582 109.384 108.800 0.003 0.000 2.176 98 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.253 98 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.253 98 G C 0.063 175.052 174.900 0.148 0.000 0.979 98 G CA -0.175 44.928 45.100 0.004 0.000 0.641 98 G HN 0.443 nan 8.290 nan 0.000 0.530 99 Q N -0.524 119.350 119.800 0.123 0.000 2.296 99 Q HA 0.358 4.698 4.340 -0.001 0.000 0.262 99 Q C -0.240 175.835 176.000 0.126 0.000 0.981 99 Q CA 0.023 55.886 55.803 0.100 0.000 0.905 99 Q CB 0.641 29.391 28.738 0.020 0.000 1.186 99 Q HN 0.403 nan 8.270 nan 0.000 0.399 100 W N 2.446 123.622 121.300 -0.207 0.000 2.351 100 W HA 0.225 4.884 4.660 -0.000 0.000 0.311 100 W C 0.338 176.708 176.519 -0.248 0.000 1.168 100 W CA -0.308 56.976 57.345 -0.101 0.000 1.200 100 W CB 0.336 29.776 29.460 -0.033 0.000 1.221 100 W HN 0.678 nan 8.180 nan 0.000 0.519 101 Y N 1.151 121.599 120.300 0.247 0.000 2.652 101 Y HA 0.338 4.887 4.550 -0.001 0.000 0.275 101 Y C 0.614 176.678 175.900 0.273 0.000 1.133 101 Y CA -0.173 58.067 58.100 0.233 0.000 1.246 101 Y CB 0.601 39.158 38.460 0.160 0.000 1.334 101 Y HN 0.252 nan 8.280 nan 0.000 0.493 102 M N 0.191 119.999 119.600 0.346 0.000 2.414 102 M HA 0.476 4.956 4.480 -0.001 0.000 0.287 102 M C -2.541 173.841 176.300 0.137 0.000 1.181 102 M CA -0.373 55.051 55.300 0.207 0.000 0.933 102 M CB 2.035 34.759 32.600 0.206 0.000 1.732 102 M HN -0.018 nan 8.290 nan 0.000 0.486 103 I N 3.362 123.973 120.570 0.068 0.000 2.411 103 I HA 0.318 4.487 4.170 -0.001 0.000 0.284 103 I C -1.121 175.003 176.117 0.011 0.000 1.012 103 I CA -0.491 60.866 61.300 0.096 0.000 1.119 103 I CB 1.516 39.583 38.000 0.113 0.000 1.261 103 I HN 0.580 nan 8.210 nan 0.000 0.448 104 D N 8.184 128.620 120.400 0.061 0.000 2.443 104 D HA 0.399 5.039 4.640 -0.001 0.000 0.221 104 D C -0.403 175.944 176.300 0.077 0.000 1.097 104 D CA -0.237 53.785 54.000 0.038 0.000 0.865 104 D CB 0.784 41.608 40.800 0.040 0.000 1.034 104 D HN 0.319 nan 8.370 nan 0.000 0.511 105 I N 3.169 123.759 120.570 0.032 0.000 2.342 105 I HA 0.193 4.363 4.170 -0.001 0.000 0.291 105 I C 0.168 176.332 176.117 0.079 0.000 1.010 105 I CA -0.698 60.618 61.300 0.028 0.000 1.308 105 I CB 1.376 39.286 38.000 -0.149 0.000 1.400 105 I HN 0.332 nan 8.210 nan 0.000 0.488 106 C N 7.430 126.826 119.300 0.160 0.000 2.345 106 C HA 0.501 4.960 4.460 -0.001 0.000 0.323 106 C C 1.075 176.163 174.990 0.164 0.000 1.276 106 C CA -0.503 58.570 59.018 0.093 0.000 1.543 106 C CB 0.090 27.823 27.740 -0.012 0.000 2.211 106 C HN 0.905 nan 8.230 nan 0.000 0.493 107 L N 4.617 125.878 121.223 0.064 0.000 2.189 107 L HA 0.456 4.795 4.340 -0.001 0.000 0.199 107 L C 1.541 178.395 176.870 -0.027 0.000 1.074 107 L CA 1.092 55.970 54.840 0.065 0.000 0.783 107 L CB -0.504 41.582 42.059 0.045 0.000 0.955 107 L HN 0.869 nan 8.230 nan 0.000 0.460 108 G N -2.384 106.345 108.800 -0.119 0.000 2.588 108 G HA2 0.409 4.368 3.960 -0.001 0.000 0.281 108 G HA3 0.409 4.368 3.960 -0.001 0.000 0.281 108 G C -2.158 172.545 174.900 -0.328 0.000 1.223 108 G CA -0.418 44.617 45.100 -0.108 0.000 0.871 108 G HN -0.147 nan 8.290 nan 0.000 0.492 109 Y N -0.098 120.202 120.300 -0.000 0.000 2.492 109 Y HA 0.674 5.224 4.550 -0.001 0.000 0.346 109 Y C -0.042 175.859 175.900 0.002 0.000 0.997 109 Y CA -0.954 57.146 58.100 -0.000 0.000 1.025 109 Y CB 2.660 41.112 38.460 -0.013 0.000 1.263 109 Y HN 0.277 nan 8.280 nan 0.000 0.454 110 K N 2.494 122.981 120.400 0.145 0.000 2.389 110 K HA 0.542 4.861 4.320 -0.001 0.000 0.261 110 K C 0.451 177.107 176.600 0.094 0.000 1.014 110 K CA 0.618 56.959 56.287 0.091 0.000 0.920 110 K CB 0.754 33.285 32.500 0.052 0.000 1.149 110 K HN 0.965 nan 8.250 nan 0.000 0.444 111 G N 4.664 113.509 108.800 0.075 0.000 2.550 111 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.277 111 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.277 111 G C 0.414 175.353 174.900 0.064 0.000 1.190 111 G CA 0.453 45.584 45.100 0.052 0.000 0.971 111 G HN 0.687 nan 8.290 nan 0.000 0.559 112 K N 0.583 121.016 120.400 0.055 0.000 2.426 112 K HA 0.201 4.521 4.320 -0.001 0.000 0.193 112 K C 1.339 178.044 176.600 0.175 0.000 1.028 112 K CA -0.020 56.303 56.287 0.059 0.000 1.047 112 K CB 0.422 32.931 32.500 0.014 0.000 0.821 112 K HN 0.350 nan 8.250 nan 0.000 0.513 113 R N 3.047 123.645 120.500 0.163 0.000 2.316 113 R HA 0.074 4.413 4.340 -0.001 0.000 0.314 113 R C -0.469 175.932 176.300 0.169 0.000 1.069 113 R CA 0.001 56.190 56.100 0.149 0.000 0.959 113 R CB 0.616 30.971 30.300 0.092 0.000 0.987 113 R HN 0.040 nan 8.270 nan 0.000 0.446 114 K N 4.714 125.175 120.400 0.102 0.000 2.416 114 K HA 0.047 4.366 4.320 -0.001 0.000 0.283 114 K C -0.175 176.392 176.600 -0.056 0.000 1.037 114 K CA -0.231 55.918 56.287 -0.230 0.000 0.995 114 K CB 0.476 32.748 32.500 -0.379 0.000 0.938 114 K HN 0.385 nan 8.250 nan 0.000 0.475 115 I N 6.811 127.260 120.570 -0.202 0.000 2.281 115 I HA 0.168 4.337 4.170 -0.001 0.000 0.293 115 I C -0.089 176.026 176.117 -0.003 0.000 1.085 115 I CA -0.129 61.136 61.300 -0.058 0.000 1.257 115 I CB -0.455 37.494 38.000 -0.085 0.000 1.430 115 I HN 0.774 nan 8.210 nan 0.000 0.489 116 H N 1.857 120.827 119.070 -0.165 0.000 3.042 116 H HA 0.662 5.218 4.556 -0.001 0.000 0.346 116 H C -1.192 174.039 175.328 -0.161 0.000 1.294 116 H CA -0.878 55.079 56.048 -0.152 0.000 1.141 116 H CB 1.460 31.133 29.762 -0.147 0.000 1.872 116 H HN 0.215 nan 8.280 nan 0.000 0.541 117 T N 2.351 116.764 114.554 -0.234 0.000 2.812 117 T HA 0.438 4.787 4.350 -0.001 0.000 0.282 117 T C -0.809 173.738 174.700 -0.255 0.000 0.990 117 T CA -0.724 61.173 62.100 -0.339 0.000 0.960 117 T CB 1.313 69.960 68.868 -0.369 0.000 0.948 117 T HN 0.463 nan 8.240 nan 0.000 0.438 118 V N 5.161 124.888 119.914 -0.311 0.000 2.435 118 V HA 0.558 4.678 4.120 -0.001 0.000 0.290 118 V C -0.168 175.621 176.094 -0.508 0.000 1.030 118 V CA -0.844 61.237 62.300 -0.364 0.000 0.881 118 V CB 1.452 33.037 31.823 -0.397 0.000 0.983 118 V HN 0.773 nan 8.190 nan 0.000 0.445 119 I N 4.837 125.129 120.570 -0.463 0.000 2.378 119 I HA 0.524 4.693 4.170 -0.001 0.000 0.291 119 I C -0.875 175.016 176.117 -0.376 0.000 0.992 119 I CA -0.484 60.639 61.300 -0.295 0.000 1.154 119 I CB 1.408 39.401 38.000 -0.012 0.000 1.315 119 I HN 0.526 nan 8.210 nan 0.000 0.448 120 Y N 2.528 122.805 120.300 -0.039 0.000 2.650 120 Y HA 0.393 4.942 4.550 -0.001 0.000 0.331 120 Y C -0.184 175.844 175.900 0.214 0.000 1.082 120 Y CA -0.866 57.256 58.100 0.037 0.000 1.171 120 Y CB 1.371 39.733 38.460 -0.162 0.000 1.326 120 Y HN 0.408 nan 8.280 nan 0.000 0.513 121 D N -0.389 120.290 120.400 0.464 0.000 2.414 121 D HA 0.162 4.802 4.640 -0.001 0.000 0.232 121 D C 0.426 176.955 176.300 0.381 0.000 1.070 121 D CA -0.327 53.881 54.000 0.346 0.000 0.839 121 D CB 1.315 42.221 40.800 0.176 0.000 1.079 121 D HN 0.505 nan 8.370 nan 0.000 0.521 122 S N 3.125 119.079 115.700 0.424 0.000 2.515 122 S HA -0.146 4.324 4.470 -0.001 0.000 0.231 122 S C 1.739 176.475 174.600 0.225 0.000 0.987 122 S CA 0.049 58.461 58.200 0.353 0.000 0.936 122 S CB -0.142 63.275 63.200 0.362 0.000 0.766 122 S HN 0.487 nan 8.310 nan 0.000 0.528 123 L N 1.153 122.374 121.223 -0.003 0.000 2.291 123 L HA 0.189 4.528 4.340 -0.001 0.000 0.214 123 L C 2.019 178.842 176.870 -0.077 0.000 1.120 123 L CA 1.400 56.114 54.840 -0.210 0.000 0.799 123 L CB -0.385 41.424 42.059 -0.417 0.000 0.925 123 L HN 0.081 nan 8.230 nan 0.000 0.446 124 K N -0.293 120.108 120.400 0.001 0.000 2.296 124 K HA -0.011 4.308 4.320 -0.001 0.000 0.200 124 K C 1.710 178.337 176.600 0.045 0.000 1.048 124 K CA 0.735 57.033 56.287 0.019 0.000 0.966 124 K CB 0.062 32.610 32.500 0.080 0.000 0.754 124 K HN 0.427 nan 8.250 nan 0.000 0.466 125 K N 0.083 120.526 120.400 0.072 0.000 2.308 125 K HA 0.179 4.499 4.320 -0.001 0.000 0.197 125 K C 0.569 177.218 176.600 0.081 0.000 1.049 125 K CA 0.343 56.664 56.287 0.057 0.000 0.991 125 K CB 0.600 33.130 32.500 0.048 0.000 0.836 125 K HN -0.003 nan 8.250 nan 0.000 0.500 126 L N 2.954 124.242 121.223 0.109 0.000 2.481 126 L HA 0.232 4.572 4.340 -0.001 0.000 0.255 126 L C -2.516 174.409 176.870 0.092 0.000 1.192 126 L CA -1.410 53.556 54.840 0.210 0.000 0.924 126 L CB 1.964 44.157 42.059 0.224 0.000 1.179 126 L HN -0.176 nan 8.230 nan 0.000 0.491 127 P HA 0.227 nan 4.420 nan 0.000 0.230 127 P C -1.029 175.719 177.300 -0.921 0.000 1.791 127 P CA 0.176 62.951 63.100 -0.541 0.000 1.020 127 P CB -0.503 30.884 31.700 -0.522 0.000 1.977 128 F N 0.768 120.768 119.950 0.083 0.000 2.654 128 F HA 0.436 4.962 4.527 -0.001 0.000 0.308 128 F C -2.299 173.584 175.800 0.139 0.000 1.108 128 F CA -2.810 55.238 58.000 0.081 0.000 0.957 128 F CB 0.800 39.847 39.000 0.078 0.000 1.309 128 F HN -0.173 nan 8.300 nan 0.000 0.446 129 P HA 0.058 nan 4.420 nan 0.000 0.269 129 P C 0.865 178.244 177.300 0.133 0.000 1.217 129 P CA -0.104 63.112 63.100 0.193 0.000 0.783 129 P CB 0.930 32.684 31.700 0.089 0.000 0.898 130 V N 1.526 121.456 119.914 0.027 0.000 2.392 130 V HA -0.253 3.867 4.120 -0.001 0.000 0.249 130 V C 2.454 178.493 176.094 -0.091 0.000 1.059 130 V CA 2.116 64.332 62.300 -0.140 0.000 1.051 130 V CB -1.121 30.591 31.823 -0.185 0.000 0.658 130 V HN 0.545 nan 8.190 nan 0.000 0.455 131 K N 0.330 120.704 120.400 -0.043 0.000 2.097 131 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 131 K C 2.195 178.779 176.600 -0.028 0.000 1.049 131 K CA 1.502 57.768 56.287 -0.034 0.000 0.933 131 K CB -0.278 32.209 32.500 -0.022 0.000 0.717 131 K HN 0.418 nan 8.250 nan 0.000 0.442 132 K N 0.121 120.516 120.400 -0.009 0.000 2.076 132 K HA -0.008 4.312 4.320 -0.001 0.000 0.204 132 K C 1.950 178.519 176.600 -0.053 0.000 1.051 132 K CA 0.971 57.248 56.287 -0.017 0.000 0.949 132 K CB -0.036 32.479 32.500 0.025 0.000 0.726 132 K HN 0.037 nan 8.250 nan 0.000 0.443 133 I N 1.340 121.864 120.570 -0.077 0.000 2.118 133 I HA -0.324 3.846 4.170 -0.001 0.000 0.241 133 I C 2.485 178.538 176.117 -0.106 0.000 1.070 133 I CA 1.487 62.678 61.300 -0.182 0.000 1.327 133 I CB -0.399 37.391 38.000 -0.350 0.000 1.034 133 I HN 0.250 nan 8.210 nan 0.000 0.405 134 A N 0.289 123.044 122.820 -0.108 0.000 1.908 134 A HA -0.278 4.042 4.320 -0.001 0.000 0.218 134 A C 2.404 179.992 177.584 0.006 0.000 1.181 134 A CA 1.984 53.986 52.037 -0.059 0.000 0.627 134 A CB -0.555 18.404 19.000 -0.067 0.000 0.818 134 A HN 0.359 nan 8.150 nan 0.000 0.445 135 K N -0.775 119.625 120.400 0.001 0.000 2.025 135 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 135 K C 1.170 177.785 176.600 0.024 0.000 1.049 135 K CA 1.655 57.945 56.287 0.006 0.000 0.933 135 K CB -0.157 32.337 32.500 -0.010 0.000 0.714 135 K HN 0.405 nan 8.250 nan 0.000 0.438 136 D N -0.275 120.153 120.400 0.047 0.000 2.194 136 D HA -0.081 4.559 4.640 -0.001 0.000 0.204 136 D C 1.315 177.645 176.300 0.049 0.000 0.964 136 D CA 0.817 54.831 54.000 0.022 0.000 0.846 136 D CB -0.073 40.702 40.800 -0.043 0.000 0.962 136 D HN 0.162 nan 8.370 nan 0.000 0.490 137 F N 0.852 120.745 119.950 -0.096 0.000 2.811 137 F HA 0.172 4.699 4.527 -0.001 0.000 0.301 137 F C 0.663 176.434 175.800 -0.048 0.000 1.151 137 F CA -0.032 57.929 58.000 -0.065 0.000 1.412 137 F CB -0.300 38.665 39.000 -0.058 0.000 1.113 137 F HN -0.245 nan 8.300 nan 0.000 0.579 138 K N 0.615 121.079 120.400 0.107 0.000 3.096 138 K HA -0.205 4.114 4.320 -0.001 0.000 0.266 138 K C -0.613 176.016 176.600 0.048 0.000 1.043 138 K CA 0.190 56.506 56.287 0.049 0.000 0.758 138 K CB -2.112 30.400 32.500 0.020 0.000 1.260 138 K HN 0.282 nan 8.250 nan 0.000 0.481 139 L N 0.249 121.501 121.223 0.048 0.000 2.344 139 L HA 0.310 4.649 4.340 -0.001 0.000 0.272 139 L C 0.868 177.728 176.870 -0.016 0.000 1.035 139 L CA -0.997 53.849 54.840 0.010 0.000 0.807 139 L CB 1.521 43.572 42.059 -0.013 0.000 1.237 139 L HN -0.042 nan 8.230 nan 0.000 0.442 140 T N 1.702 116.239 114.554 -0.028 0.000 2.817 140 T HA 0.218 4.568 4.350 -0.001 0.000 0.295 140 T C -0.276 174.400 174.700 -0.040 0.000 0.958 140 T CA -0.029 62.052 62.100 -0.032 0.000 1.157 140 T CB 0.934 69.779 68.868 -0.038 0.000 0.898 140 T HN 0.306 nan 8.240 nan 0.000 0.536 141 V N 6.231 126.129 119.914 -0.025 0.000 2.525 141 V HA 0.428 4.548 4.120 -0.001 0.000 0.299 141 V C -0.569 175.529 176.094 0.007 0.000 1.034 141 V CA -1.024 61.267 62.300 -0.015 0.000 0.863 141 V CB 1.344 33.157 31.823 -0.016 0.000 0.999 141 V HN 0.798 nan 8.190 nan 0.000 0.423 142 L N 6.971 128.212 121.223 0.031 0.000 2.360 142 L HA 0.397 4.737 4.340 -0.001 0.000 0.276 142 L C 0.656 177.606 176.870 0.133 0.000 1.121 142 L CA -0.229 54.644 54.840 0.054 0.000 0.845 142 L CB 0.571 42.632 42.059 0.004 0.000 1.143 142 L HN 0.539 nan 8.230 nan 0.000 0.452 143 K N 3.253 123.712 120.400 0.097 0.000 2.416 143 K HA 0.416 4.736 4.320 -0.001 0.000 0.283 143 K C 0.492 177.212 176.600 0.199 0.000 1.037 143 K CA 0.360 56.710 56.287 0.105 0.000 0.995 143 K CB 0.728 33.264 32.500 0.060 0.000 0.938 143 K HN 0.896 nan 8.250 nan 0.000 0.475 144 G N 2.407 111.292 108.800 0.141 0.000 2.298 144 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.309 144 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.309 144 G C -1.695 173.100 174.900 -0.175 0.000 1.279 144 G CA -0.841 44.308 45.100 0.082 0.000 1.042 144 G HN 0.561 nan 8.290 nan 0.000 0.480 145 D N -0.942 119.211 120.400 -0.412 0.000 2.599 145 D HA 0.456 5.095 4.640 -0.001 0.000 0.252 145 D C -0.114 175.765 176.300 -0.702 0.000 1.232 145 D CA -0.498 53.101 54.000 -0.669 0.000 0.819 145 D CB 2.273 42.894 40.800 -0.298 0.000 1.401 145 D HN 0.513 nan 8.370 nan 0.000 0.429 146 I N 1.257 121.482 120.570 -0.576 0.000 2.618 146 I HA -0.069 4.101 4.170 -0.001 0.000 0.284 146 I C 0.814 176.916 176.117 -0.025 0.000 1.146 146 I CA 0.153 61.368 61.300 -0.142 0.000 1.425 146 I CB 0.368 38.414 38.000 0.077 0.000 1.383 146 I HN 0.187 nan 8.210 nan 0.000 0.562 147 D N 6.762 127.183 120.400 0.034 0.000 2.359 147 D HA -0.152 4.487 4.640 -0.001 0.000 0.273 147 D C 0.878 177.213 176.300 0.058 0.000 1.362 147 D CA 0.182 54.214 54.000 0.052 0.000 1.010 147 D CB 0.292 41.132 40.800 0.067 0.000 1.090 147 D HN 0.478 nan 8.370 nan 0.000 0.521 148 Y N 4.791 125.038 120.300 -0.088 0.000 2.256 148 Y HA -0.252 4.297 4.550 -0.001 0.000 0.288 148 Y C 1.096 176.993 175.900 -0.005 0.000 1.155 148 Y CA 1.822 59.888 58.100 -0.058 0.000 1.203 148 Y CB -0.314 38.076 38.460 -0.117 0.000 0.980 148 Y HN 0.477 nan 8.280 nan 0.000 0.530 149 H N -0.648 118.095 119.070 -0.545 0.000 2.472 149 H HA 0.357 4.913 4.556 -0.001 0.000 0.287 149 H C -0.292 174.830 175.328 -0.343 0.000 1.112 149 H CA -1.456 54.203 56.048 -0.649 0.000 1.021 149 H CB -0.822 28.608 29.762 -0.553 0.000 1.635 149 H HN 0.256 nan 8.280 nan 0.000 0.559 150 K N 1.695 122.006 120.400 -0.148 0.000 2.298 150 K HA 0.031 4.351 4.320 -0.001 0.000 0.280 150 K C -0.272 176.122 176.600 -0.343 0.000 1.032 150 K CA -0.469 55.683 56.287 -0.226 0.000 0.958 150 K CB 0.666 33.021 32.500 -0.242 0.000 0.978 150 K HN 0.228 nan 8.250 nan 0.000 0.472 151 E N 4.103 124.141 120.200 -0.270 0.000 2.415 151 E HA -0.028 4.322 4.350 -0.001 0.000 0.260 151 E C -0.466 175.910 176.600 -0.373 0.000 1.016 151 E CA 0.515 56.759 56.400 -0.260 0.000 0.924 151 E CB 0.543 30.149 29.700 -0.156 0.000 0.961 151 E HN 0.420 nan 8.360 nan 0.000 0.459 152 R N 4.014 124.241 120.500 -0.455 0.000 2.513 152 R HA 0.259 4.599 4.340 -0.001 0.000 0.283 152 R C -2.210 173.938 176.300 -0.253 0.000 1.535 152 R CA -1.462 54.249 56.100 -0.649 0.000 1.315 152 R CB 1.473 30.990 30.300 -1.304 0.000 1.163 152 R HN 0.364 nan 8.270 nan 0.000 0.573 153 P HA 0.124 nan 4.420 nan 0.000 0.276 153 P C 0.225 177.574 177.300 0.083 0.000 1.261 153 P CA -0.482 62.624 63.100 0.009 0.000 0.800 153 P CB 0.865 32.578 31.700 0.021 0.000 1.066 154 V N 0.579 120.541 119.914 0.080 0.000 2.720 154 V HA 0.174 4.294 4.120 -0.001 0.000 0.307 154 V C 1.760 177.923 176.094 0.114 0.000 1.071 154 V CA 1.931 64.294 62.300 0.104 0.000 1.199 154 V CB -0.686 31.186 31.823 0.083 0.000 0.900 154 V HN 1.092 nan 8.190 nan 0.000 0.494 155 G N 3.430 112.310 108.800 0.134 0.000 2.160 155 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.251 155 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.251 155 G C -0.090 174.883 174.900 0.122 0.000 1.008 155 G CA 0.329 45.496 45.100 0.112 0.000 0.724 155 G HN 1.131 nan 8.290 nan 0.000 0.514 156 Y N 1.567 121.897 120.300 0.050 0.000 2.511 156 Y HA 0.483 5.033 4.550 -0.001 0.000 0.332 156 Y C 0.456 176.399 175.900 0.071 0.000 1.177 156 Y CA -0.222 57.893 58.100 0.025 0.000 1.422 156 Y CB 0.644 39.084 38.460 -0.033 0.000 1.271 156 Y HN 0.046 nan 8.280 nan 0.000 0.550 157 K N 7.975 127.991 120.400 -0.640 0.000 2.211 157 K HA 0.286 4.606 4.320 -0.001 0.000 0.275 157 K C -0.611 175.638 176.600 -0.585 0.000 1.024 157 K CA -0.433 55.595 56.287 -0.431 0.000 0.887 157 K CB 1.216 33.546 32.500 -0.283 0.000 1.084 157 K HN 0.728 nan 8.250 nan 0.000 0.463 158 I N 2.528 123.051 120.570 -0.078 0.000 2.668 158 I HA -0.096 4.073 4.170 -0.001 0.000 0.285 158 I C 1.332 177.494 176.117 0.075 0.000 1.168 158 I CA 0.326 61.731 61.300 0.175 0.000 1.424 158 I CB 0.222 38.385 38.000 0.271 0.000 1.377 158 I HN 0.575 nan 8.210 nan 0.000 0.560 159 T N 3.577 118.207 114.554 0.126 0.000 2.899 159 T HA 0.240 4.589 4.350 -0.001 0.000 0.295 159 T C -1.720 173.047 174.700 0.112 0.000 1.033 159 T CA -1.702 60.444 62.100 0.076 0.000 1.084 159 T CB 1.230 70.156 68.868 0.098 0.000 0.979 159 T HN 0.330 nan 8.240 nan 0.000 0.532 160 P HA -0.126 nan 4.420 nan 0.000 0.217 160 P C 1.159 178.483 177.300 0.041 0.000 1.148 160 P CA 1.158 64.257 63.100 -0.002 0.000 0.834 160 P CB 0.070 31.739 31.700 -0.053 0.000 0.783 161 E N -0.483 119.752 120.200 0.057 0.000 2.072 161 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 161 E C 1.961 178.641 176.600 0.134 0.000 0.985 161 E CA 1.120 57.541 56.400 0.035 0.000 0.801 161 E CB -0.648 29.102 29.700 0.083 0.000 0.750 161 E HN 0.407 nan 8.360 nan 0.000 0.452 162 E N -0.447 119.914 120.200 0.268 0.000 2.072 162 E HA -0.169 4.180 4.350 -0.001 0.000 0.190 162 E C 1.787 178.563 176.600 0.294 0.000 0.982 162 E CA 0.758 57.388 56.400 0.383 0.000 0.803 162 E CB -0.224 29.755 29.700 0.465 0.000 0.755 162 E HN 0.337 nan 8.360 nan 0.000 0.453 163 Y N 1.156 121.517 120.300 0.101 0.000 2.151 163 Y HA -0.327 4.223 4.550 -0.001 0.000 0.284 163 Y C 2.232 178.122 175.900 -0.016 0.000 1.166 163 Y CA 1.493 59.609 58.100 0.027 0.000 1.163 163 Y CB -0.089 38.374 38.460 0.006 0.000 0.974 163 Y HN 0.044 nan 8.280 nan 0.000 0.511 164 A N -0.440 122.521 122.820 0.235 0.000 1.873 164 A HA -0.207 4.113 4.320 -0.001 0.000 0.215 164 A C 1.992 179.553 177.584 -0.038 0.000 1.186 164 A CA 1.692 53.759 52.037 0.051 0.000 0.616 164 A CB -1.511 17.428 19.000 -0.102 0.000 0.823 164 A HN 0.688 nan 8.150 nan 0.000 0.442 165 Y N -0.115 120.202 120.300 0.029 0.000 2.165 165 Y HA -0.232 4.317 4.550 -0.001 0.000 0.286 165 Y C 2.324 178.185 175.900 -0.065 0.000 1.155 165 Y CA 1.436 59.530 58.100 -0.010 0.000 1.164 165 Y CB -0.295 38.180 38.460 0.025 0.000 0.978 165 Y HN 0.229 nan 8.280 nan 0.000 0.513 166 I N 0.097 120.708 120.570 0.069 0.000 2.113 166 I HA -0.347 3.823 4.170 -0.001 0.000 0.238 166 I C 2.523 178.539 176.117 -0.169 0.000 1.070 166 I CA 1.610 62.855 61.300 -0.091 0.000 1.332 166 I CB -0.410 37.472 38.000 -0.197 0.000 1.044 166 I HN 0.128 nan 8.210 nan 0.000 0.402 167 K N 1.197 121.459 120.400 -0.230 0.000 2.044 167 K HA -0.293 4.026 4.320 -0.001 0.000 0.210 167 K C 2.009 178.473 176.600 -0.227 0.000 1.049 167 K CA 2.153 58.264 56.287 -0.293 0.000 0.927 167 K CB -0.315 32.004 32.500 -0.302 0.000 0.713 167 K HN 0.345 nan 8.250 nan 0.000 0.443 168 N N 0.093 118.707 118.700 -0.142 0.000 2.120 168 N HA -0.176 4.564 4.740 -0.001 0.000 0.188 168 N C 1.088 176.524 175.510 -0.124 0.000 1.024 168 N CA 1.511 54.489 53.050 -0.120 0.000 0.852 168 N CB -0.073 38.379 38.487 -0.059 0.000 1.003 168 N HN 0.235 nan 8.380 nan 0.000 0.424 169 D N 1.453 121.795 120.400 -0.097 0.000 2.104 169 D HA -0.165 4.475 4.640 -0.001 0.000 0.194 169 D C 2.073 178.273 176.300 -0.167 0.000 0.994 169 D CA 1.339 55.269 54.000 -0.117 0.000 0.830 169 D CB -0.367 40.380 40.800 -0.089 0.000 0.959 169 D HN 0.608 nan 8.370 nan 0.000 0.452 170 I N -0.899 119.566 120.570 -0.176 0.000 2.394 170 I HA -0.193 3.977 4.170 -0.001 0.000 0.251 170 I C 2.394 178.380 176.117 -0.218 0.000 1.136 170 I CA 1.215 62.406 61.300 -0.182 0.000 1.425 170 I CB -0.421 37.481 38.000 -0.162 0.000 1.079 170 I HN -0.089 nan 8.210 nan 0.000 0.425 171 Q N 1.646 121.291 119.800 -0.258 0.000 2.083 171 Q HA -0.115 4.224 4.340 -0.001 0.000 0.198 171 Q C 2.336 178.149 176.000 -0.311 0.000 0.969 171 Q CA 1.756 57.356 55.803 -0.339 0.000 0.838 171 Q CB -0.084 28.461 28.738 -0.321 0.000 0.900 171 Q HN 0.623 nan 8.270 nan 0.000 0.436 172 I N 0.287 120.714 120.570 -0.238 0.000 2.113 172 I HA -0.346 3.824 4.170 -0.001 0.000 0.242 172 I C 1.949 177.908 176.117 -0.264 0.000 1.064 172 I CA 1.166 62.331 61.300 -0.225 0.000 1.320 172 I CB -0.272 37.603 38.000 -0.208 0.000 1.028 172 I HN 0.294 nan 8.210 nan 0.000 0.406 173 I N 0.763 121.169 120.570 -0.272 0.000 2.226 173 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 173 I C 2.635 178.636 176.117 -0.194 0.000 1.100 173 I CA 1.613 62.756 61.300 -0.262 0.000 1.374 173 I CB -0.832 37.019 38.000 -0.250 0.000 1.057 173 I HN 0.169 nan 8.210 nan 0.000 0.413 174 A N 0.135 122.830 122.820 -0.208 0.000 1.859 174 A HA -0.278 4.042 4.320 -0.001 0.000 0.217 174 A C 2.281 179.809 177.584 -0.093 0.000 1.198 174 A CA 2.126 54.052 52.037 -0.184 0.000 0.629 174 A CB -0.837 17.919 19.000 -0.406 0.000 0.830 174 A HN 0.499 nan 8.150 nan 0.000 0.446 175 E N -0.443 119.640 120.200 -0.196 0.000 2.110 175 E HA -0.089 4.261 4.350 -0.001 0.000 0.193 175 E C 2.310 178.930 176.600 0.033 0.000 0.988 175 E CA 0.892 57.300 56.400 0.013 0.000 0.804 175 E CB -0.299 29.384 29.700 -0.028 0.000 0.745 175 E HN 0.629 nan 8.360 nan 0.000 0.458 176 A N 1.186 123.950 122.820 -0.092 0.000 1.877 176 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 176 A C 2.193 179.784 177.584 0.012 0.000 1.186 176 A CA 1.025 52.970 52.037 -0.152 0.000 0.620 176 A CB -0.597 18.082 19.000 -0.536 0.000 0.822 176 A HN 0.121 nan 8.150 nan 0.000 0.443 177 L N -1.130 120.091 121.223 -0.003 0.000 2.056 177 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 177 L C 2.528 179.545 176.870 0.246 0.000 1.078 177 L CA 0.951 55.852 54.840 0.102 0.000 0.749 177 L CB -0.468 41.581 42.059 -0.017 0.000 0.901 177 L HN 0.433 nan 8.230 nan 0.000 0.433 178 L N 0.163 121.485 121.223 0.165 0.000 2.017 178 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 178 L C 2.326 179.312 176.870 0.195 0.000 1.073 178 L CA 1.767 56.708 54.840 0.169 0.000 0.745 178 L CB -0.369 41.765 42.059 0.126 0.000 0.894 178 L HN 0.090 nan 8.230 nan 0.000 0.432 179 I N -0.907 119.773 120.570 0.184 0.000 2.208 179 I HA -0.356 3.814 4.170 -0.001 0.000 0.245 179 I C 2.602 178.828 176.117 0.181 0.000 1.097 179 I CA 1.627 63.034 61.300 0.179 0.000 1.363 179 I CB -0.322 37.808 38.000 0.217 0.000 1.051 179 I HN 0.472 nan 8.210 nan 0.000 0.413 180 Q N 0.600 120.519 119.800 0.199 0.000 2.016 180 Q HA -0.210 4.130 4.340 -0.001 0.000 0.200 180 Q C 2.280 178.309 176.000 0.047 0.000 0.978 180 Q CA 1.886 57.759 55.803 0.117 0.000 0.833 180 Q CB -0.132 28.653 28.738 0.079 0.000 0.895 180 Q HN 0.382 nan 8.270 nan 0.000 0.427 181 F N 0.822 120.799 119.950 0.045 0.000 2.202 181 F HA -0.182 4.345 4.527 -0.001 0.000 0.301 181 F C 2.185 178.018 175.800 0.055 0.000 1.082 181 F CA 1.325 59.349 58.000 0.041 0.000 1.313 181 F CB 0.069 39.083 39.000 0.023 0.000 1.024 181 F HN 0.038 nan 8.300 nan 0.000 0.495 182 K N -0.577 119.954 120.400 0.220 0.000 2.217 182 K HA -0.118 4.201 4.320 -0.001 0.000 0.202 182 K C 1.785 178.456 176.600 0.118 0.000 1.051 182 K CA 0.627 57.003 56.287 0.147 0.000 0.952 182 K CB -0.123 32.448 32.500 0.118 0.000 0.736 182 K HN 0.118 nan 8.250 nan 0.000 0.453 183 Q N -0.319 119.553 119.800 0.119 0.000 2.515 183 Q HA -0.014 4.325 4.340 -0.001 0.000 0.212 183 Q C 1.061 177.141 176.000 0.133 0.000 0.970 183 Q CA 0.984 56.866 55.803 0.133 0.000 0.941 183 Q CB 0.461 29.297 28.738 0.164 0.000 0.998 183 Q HN 0.575 nan 8.270 nan 0.000 0.518 184 G N 0.209 109.065 108.800 0.093 0.000 2.157 184 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.248 184 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.248 184 G C -0.215 174.692 174.900 0.012 0.000 0.979 184 G CA -0.020 45.125 45.100 0.075 0.000 0.650 184 G HN 0.260 nan 8.290 nan 0.000 0.529 185 L N 2.451 123.643 121.223 -0.052 0.000 2.389 185 L HA 0.448 4.788 4.340 -0.001 0.000 0.265 185 L C 0.684 177.303 176.870 -0.420 0.000 1.167 185 L CA 0.318 55.074 54.840 -0.140 0.000 1.045 185 L CB 1.052 43.055 42.059 -0.092 0.000 1.351 185 L HN 0.354 nan 8.230 nan 0.000 0.419 186 D N -0.356 119.802 120.400 -0.403 0.000 2.540 186 D HA 0.087 4.727 4.640 -0.001 0.000 0.229 186 D C 0.688 176.805 176.300 -0.305 0.000 1.250 186 D CA -0.288 53.296 54.000 -0.692 0.000 0.817 186 D CB 0.320 40.966 40.800 -0.258 0.000 1.060 186 D HN 0.185 nan 8.370 nan 0.000 0.508 187 R N -0.210 120.173 120.500 -0.194 0.000 2.541 187 R HA 0.444 4.783 4.340 -0.001 0.000 0.263 187 R C 1.591 177.844 176.300 -0.078 0.000 1.112 187 R CA -0.641 55.406 56.100 -0.088 0.000 1.170 187 R CB 1.021 31.287 30.300 -0.057 0.000 1.167 187 R HN -0.100 nan 8.270 nan 0.000 0.582 188 M N 0.382 119.959 119.600 -0.040 0.000 2.195 188 M HA -0.150 4.329 4.480 -0.001 0.000 0.260 188 M C 0.622 176.963 176.300 0.069 0.000 1.066 188 M CA 1.767 57.065 55.300 -0.002 0.000 1.089 188 M CB -0.196 32.437 32.600 0.054 0.000 1.377 188 M HN 0.740 nan 8.290 nan 0.000 0.411 189 T N -5.509 109.069 114.554 0.039 0.000 2.883 189 T HA 0.649 4.999 4.350 -0.001 0.000 0.301 189 T C 0.530 175.229 174.700 -0.000 0.000 1.158 189 T CA -0.518 61.615 62.100 0.056 0.000 1.007 189 T CB 1.688 70.618 68.868 0.103 0.000 1.186 189 T HN 0.068 nan 8.240 nan 0.000 0.499 190 A N 1.518 124.338 122.820 -0.000 0.000 1.892 190 A HA 0.129 4.449 4.320 -0.001 0.000 0.218 190 A C 2.348 179.912 177.584 -0.034 0.000 1.188 190 A CA 2.370 54.395 52.037 -0.020 0.000 0.631 190 A CB -1.669 17.324 19.000 -0.012 0.000 0.822 190 A HN 1.318 nan 8.150 nan 0.000 0.447 191 G N -1.378 107.401 108.800 -0.035 0.000 2.422 191 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.218 191 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.218 191 G C 1.869 176.726 174.900 -0.072 0.000 1.140 191 G CA 1.422 46.485 45.100 -0.062 0.000 0.775 191 G HN 0.590 nan 8.290 nan 0.000 0.545 192 S N 0.306 115.973 115.700 -0.055 0.000 2.382 192 S HA -0.118 4.352 4.470 -0.001 0.000 0.228 192 S C 2.018 176.587 174.600 -0.052 0.000 1.027 192 S CA 1.699 59.862 58.200 -0.062 0.000 0.991 192 S CB -0.322 62.850 63.200 -0.045 0.000 0.823 192 S HN 0.336 nan 8.310 nan 0.000 0.469 193 D N 0.766 121.139 120.400 -0.045 0.000 2.144 193 D HA -0.011 4.629 4.640 -0.001 0.000 0.200 193 D C 2.247 178.555 176.300 0.013 0.000 0.978 193 D CA 1.061 55.042 54.000 -0.031 0.000 0.833 193 D CB -0.468 40.292 40.800 -0.066 0.000 0.961 193 D HN 0.386 nan 8.370 nan 0.000 0.470 194 S N 0.649 116.348 115.700 -0.001 0.000 2.348 194 S HA -0.141 4.328 4.470 -0.001 0.000 0.221 194 S C 1.898 176.513 174.600 0.025 0.000 1.033 194 S CA 0.495 58.731 58.200 0.060 0.000 1.010 194 S CB -0.280 62.928 63.200 0.014 0.000 0.891 194 S HN 0.145 nan 8.310 nan 0.000 0.442 195 L N 2.008 123.199 121.223 -0.052 0.000 2.027 195 L HA -0.028 4.312 4.340 -0.001 0.000 0.206 195 L C 2.188 179.053 176.870 -0.007 0.000 1.074 195 L CA 1.855 56.648 54.840 -0.077 0.000 0.745 195 L CB -0.644 41.303 42.059 -0.187 0.000 0.898 195 L HN 0.129 nan 8.230 nan 0.000 0.433 196 K N -0.462 119.927 120.400 -0.017 0.000 2.044 196 K HA -0.134 4.185 4.320 -0.001 0.000 0.210 196 K C 1.984 178.645 176.600 0.102 0.000 1.049 196 K CA 1.790 58.078 56.287 0.002 0.000 0.927 196 K CB -1.031 31.470 32.500 0.002 0.000 0.713 196 K HN 0.401 nan 8.250 nan 0.000 0.443 197 G N -0.066 108.864 108.800 0.218 0.000 2.446 197 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 197 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 197 G C 1.460 176.646 174.900 0.477 0.000 1.168 197 G CA 0.896 46.250 45.100 0.424 0.000 0.771 197 G HN 0.409 nan 8.290 nan 0.000 0.551 198 F N 1.549 121.607 119.950 0.181 0.000 2.102 198 F HA 0.012 4.539 4.527 -0.001 0.000 0.298 198 F C 2.675 178.559 175.800 0.141 0.000 1.105 198 F CA 1.930 59.970 58.000 0.066 0.000 1.239 198 F CB -0.191 38.686 39.000 -0.205 0.000 0.991 198 F HN 0.019 nan 8.300 nan 0.000 0.474 199 K N 0.036 120.432 120.400 -0.005 0.000 2.113 199 K HA -0.214 4.106 4.320 -0.001 0.000 0.208 199 K C 1.741 178.278 176.600 -0.104 0.000 1.047 199 K CA 1.753 57.944 56.287 -0.161 0.000 0.928 199 K CB -0.417 31.924 32.500 -0.264 0.000 0.716 199 K HN 0.298 nan 8.250 nan 0.000 0.446 200 D N 0.755 121.150 120.400 -0.008 0.000 2.123 200 D HA -0.141 4.499 4.640 -0.001 0.000 0.196 200 D C 1.846 178.151 176.300 0.008 0.000 0.992 200 D CA 1.040 55.053 54.000 0.023 0.000 0.833 200 D CB -0.130 40.722 40.800 0.087 0.000 0.954 200 D HN 0.211 nan 8.370 nan 0.000 0.455 201 I N 0.803 121.384 120.570 0.019 0.000 2.286 201 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 201 I C 2.353 178.422 176.117 -0.079 0.000 1.104 201 I CA 0.764 62.072 61.300 0.014 0.000 1.397 201 I CB -0.231 37.842 38.000 0.122 0.000 1.072 201 I HN 0.026 nan 8.210 nan 0.000 0.417 202 I N -0.967 119.479 120.570 -0.207 0.000 3.419 202 I HA 0.121 4.291 4.170 -0.001 0.000 0.286 202 I C 0.589 176.646 176.117 -0.101 0.000 1.268 202 I CA 0.352 61.535 61.300 -0.195 0.000 1.414 202 I CB -0.437 37.374 38.000 -0.315 0.000 1.074 202 I HN 0.382 nan 8.210 nan 0.000 0.457 203 T N -2.885 111.625 114.554 -0.073 0.000 0.541 203 T HA -0.197 4.152 4.350 -0.001 0.000 0.774 203 T C 0.432 175.140 174.700 0.013 0.000 0.992 203 T CA 0.312 62.394 62.100 -0.029 0.000 4.077 203 T CB -1.608 67.245 68.868 -0.024 0.000 2.303 203 T HN 0.341 nan 8.240 nan 0.000 0.398 204 T N 2.219 116.778 114.554 0.007 0.000 2.746 204 T HA -0.051 4.298 4.350 -0.001 0.000 0.267 204 T C 2.064 176.824 174.700 0.100 0.000 1.039 204 T CA 1.786 63.907 62.100 0.036 0.000 1.142 204 T CB -0.279 68.582 68.868 -0.011 0.000 0.866 204 T HN 0.729 nan 8.240 nan 0.000 0.444 205 K N 0.898 121.330 120.400 0.053 0.000 2.063 205 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 205 K C 2.367 178.994 176.600 0.044 0.000 1.048 205 K CA 1.301 57.616 56.287 0.046 0.000 0.928 205 K CB -0.124 32.387 32.500 0.017 0.000 0.713 205 K HN 0.244 nan 8.250 nan 0.000 0.442 206 K N 0.628 121.041 120.400 0.021 0.000 2.103 206 K HA -0.127 4.193 4.320 -0.001 0.000 0.204 206 K C 1.973 178.555 176.600 -0.031 0.000 1.052 206 K CA 0.869 57.134 56.287 -0.036 0.000 0.945 206 K CB -0.185 32.266 32.500 -0.081 0.000 0.722 206 K HN 0.032 nan 8.250 nan 0.000 0.443 207 F N 1.887 121.796 119.950 -0.068 0.000 2.126 207 F HA -0.225 4.302 4.527 -0.001 0.000 0.299 207 F C 1.712 177.556 175.800 0.074 0.000 1.096 207 F CA 1.787 59.810 58.000 0.039 0.000 1.255 207 F CB 0.093 39.160 39.000 0.112 0.000 0.997 207 F HN -0.035 nan 8.300 nan 0.000 0.479 208 K N -0.018 120.560 120.400 0.297 0.000 2.025 208 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 208 K C 2.079 178.703 176.600 0.040 0.000 1.049 208 K CA 1.313 57.724 56.287 0.207 0.000 0.933 208 K CB -0.151 32.460 32.500 0.185 0.000 0.714 208 K HN 0.080 nan 8.250 nan 0.000 0.438 209 K N 0.681 121.072 120.400 -0.016 0.000 2.057 209 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 209 K C 2.157 178.668 176.600 -0.148 0.000 1.049 209 K CA 0.988 57.243 56.287 -0.054 0.000 0.931 209 K CB -0.369 32.099 32.500 -0.053 0.000 0.714 209 K HN -0.001 nan 8.250 nan 0.000 0.440 210 V N 0.204 119.912 119.914 -0.343 0.000 2.488 210 V HA -0.095 4.024 4.120 -0.001 0.000 0.246 210 V C 0.845 176.395 176.094 -0.906 0.000 1.046 210 V CA 1.143 63.051 62.300 -0.653 0.000 1.053 210 V CB -0.243 30.951 31.823 -1.048 0.000 0.679 210 V HN 0.094 nan 8.190 nan 0.000 0.458 211 F N 1.917 121.595 119.950 -0.453 0.000 2.389 211 F HA 0.405 4.931 4.527 -0.001 0.000 0.327 211 F C -2.227 173.477 175.800 -0.161 0.000 1.204 211 F CA -2.283 55.359 58.000 -0.597 0.000 1.209 211 F CB 0.666 39.166 39.000 -0.833 0.000 1.460 211 F HN 0.089 nan 8.300 nan 0.000 0.537 212 P HA 0.066 nan 4.420 nan 0.000 0.274 212 P C -0.013 177.457 177.300 0.284 0.000 1.237 212 P CA -0.229 62.987 63.100 0.193 0.000 0.793 212 P CB 1.132 32.929 31.700 0.161 0.000 0.977 213 T N 0.846 115.528 114.554 0.212 0.000 2.727 213 T HA 0.333 4.683 4.350 -0.001 0.000 0.295 213 T C 0.449 175.242 174.700 0.155 0.000 0.915 213 T CA -0.598 61.615 62.100 0.188 0.000 1.066 213 T CB -0.744 68.208 68.868 0.140 0.000 0.891 213 T HN 0.156 nan 8.240 nan 0.000 0.516 214 L N 3.902 125.215 121.223 0.150 0.000 2.452 214 L HA 0.324 4.663 4.340 -0.001 0.000 0.267 214 L C 1.415 178.321 176.870 0.061 0.000 1.188 214 L CA -0.903 54.000 54.840 0.104 0.000 0.821 214 L CB 0.575 42.681 42.059 0.078 0.000 1.102 214 L HN 0.915 nan 8.230 nan 0.000 0.470 215 S N 1.355 117.084 115.700 0.048 0.000 2.573 215 S HA 0.066 4.536 4.470 -0.001 0.000 0.277 215 S C 1.132 175.732 174.600 0.000 0.000 1.346 215 S CA -0.555 57.661 58.200 0.026 0.000 1.034 215 S CB 0.673 63.888 63.200 0.026 0.000 0.879 215 S HN 0.580 nan 8.310 nan 0.000 0.528 216 L N 2.741 123.959 121.223 -0.008 0.000 2.051 216 L HA -0.082 4.258 4.340 -0.001 0.000 0.214 216 L C 2.774 179.611 176.870 -0.055 0.000 1.076 216 L CA 1.978 56.798 54.840 -0.032 0.000 0.758 216 L CB -1.124 40.921 42.059 -0.024 0.000 0.890 216 L HN 1.029 nan 8.230 nan 0.000 0.433 217 G N -0.840 107.939 108.800 -0.034 0.000 2.418 217 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 217 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 217 G C 1.503 176.362 174.900 -0.069 0.000 1.158 217 G CA 0.649 45.725 45.100 -0.040 0.000 0.771 217 G HN 0.205 nan 8.290 nan 0.000 0.545 218 L N 0.689 121.885 121.223 -0.045 0.000 2.095 218 L HA 0.128 4.468 4.340 -0.001 0.000 0.204 218 L C 2.272 179.081 176.870 -0.102 0.000 1.080 218 L CA 2.068 56.882 54.840 -0.043 0.000 0.759 218 L CB -0.573 41.495 42.059 0.015 0.000 0.914 218 L HN 0.295 nan 8.230 nan 0.000 0.439 219 D N -0.583 119.755 120.400 -0.103 0.000 2.116 219 D HA -0.305 4.335 4.640 -0.001 0.000 0.193 219 D C 2.269 178.414 176.300 -0.259 0.000 0.998 219 D CA 1.673 55.582 54.000 -0.151 0.000 0.836 219 D CB -0.066 40.665 40.800 -0.115 0.000 0.951 219 D HN 0.246 nan 8.370 nan 0.000 0.449 220 K N 0.138 120.366 120.400 -0.287 0.000 2.113 220 K HA -0.241 4.079 4.320 -0.001 0.000 0.208 220 K C 1.946 178.031 176.600 -0.859 0.000 1.047 220 K CA 1.543 57.549 56.287 -0.470 0.000 0.928 220 K CB -0.037 32.265 32.500 -0.329 0.000 0.716 220 K HN 0.251 nan 8.250 nan 0.000 0.446 221 E N -0.146 119.679 120.200 -0.626 0.000 2.051 221 E HA -0.114 4.235 4.350 -0.001 0.000 0.189 221 E C 2.002 178.153 176.600 -0.748 0.000 0.979 221 E CA 1.061 56.977 56.400 -0.807 0.000 0.803 221 E CB 0.123 29.527 29.700 -0.494 0.000 0.761 221 E HN 0.062 nan 8.360 nan 0.000 0.451 222 V N 1.383 121.076 119.914 -0.368 0.000 2.282 222 V HA -0.325 3.795 4.120 -0.001 0.000 0.249 222 V C 2.415 178.375 176.094 -0.224 0.000 1.057 222 V CA 2.152 64.349 62.300 -0.171 0.000 1.032 222 V CB -0.498 31.278 31.823 -0.078 0.000 0.645 222 V HN 0.231 nan 8.190 nan 0.000 0.447 223 R N -1.186 119.112 120.500 -0.337 0.000 2.159 223 R HA -0.197 4.143 4.340 -0.001 0.000 0.237 223 R C 2.235 178.447 176.300 -0.147 0.000 1.131 223 R CA 1.683 57.640 56.100 -0.238 0.000 0.982 223 R CB -0.393 29.731 30.300 -0.293 0.000 0.868 223 R HN 0.657 nan 8.270 nan 0.000 0.453 224 Y N -0.792 119.360 120.300 -0.246 0.000 2.315 224 Y HA -0.149 4.401 4.550 -0.001 0.000 0.288 224 Y C 1.904 177.766 175.900 -0.063 0.000 1.154 224 Y CA 0.459 58.418 58.100 -0.235 0.000 1.229 224 Y CB 0.106 38.201 38.460 -0.609 0.000 0.980 224 Y HN 0.194 nan 8.280 nan 0.000 0.540 225 A N -1.391 121.502 122.820 0.122 0.000 2.577 225 A HA 0.091 4.411 4.320 -0.001 0.000 0.280 225 A C -0.682 176.945 177.584 0.073 0.000 1.331 225 A CA -0.163 51.940 52.037 0.110 0.000 0.935 225 A CB -0.796 18.279 19.000 0.124 0.000 1.082 225 A HN 0.387 nan 8.150 nan 0.000 0.525 226 Y N 1.438 121.711 120.300 -0.045 0.000 2.587 226 Y HA 0.557 5.107 4.550 -0.001 0.000 0.328 226 Y C 0.200 176.098 175.900 -0.003 0.000 0.980 226 Y CA -1.297 56.775 58.100 -0.047 0.000 1.272 226 Y CB 0.094 38.517 38.460 -0.062 0.000 1.094 226 Y HN 0.284 nan 8.280 nan 0.000 0.503 227 R N 2.302 122.628 120.500 -0.290 0.000 2.843 227 R HA 0.706 5.046 4.340 -0.001 0.000 0.232 227 R C 0.245 176.351 176.300 -0.323 0.000 1.305 227 R CA -0.577 55.363 56.100 -0.266 0.000 1.096 227 R CB 0.987 31.243 30.300 -0.074 0.000 1.455 227 R HN 0.746 nan 8.270 nan 0.000 0.520 228 G N -0.615 108.104 108.800 -0.134 0.000 3.392 228 G HA2 0.415 4.374 3.960 -0.001 0.000 0.188 228 G HA3 0.415 4.374 3.960 -0.001 0.000 0.188 228 G C -0.455 174.511 174.900 0.111 0.000 1.485 228 G CA -0.384 44.696 45.100 -0.033 0.000 0.943 228 G HN 0.534 nan 8.290 nan 0.000 0.627 229 G N -0.940 107.954 108.800 0.157 0.000 2.389 229 G HA2 0.459 4.418 3.960 -0.001 0.000 0.317 229 G HA3 0.459 4.418 3.960 -0.001 0.000 0.317 229 G C -1.302 173.734 174.900 0.227 0.000 1.137 229 G CA -0.587 44.632 45.100 0.198 0.000 0.870 229 G HN 0.341 nan 8.290 nan 0.000 0.496 230 F N 2.073 122.059 119.950 0.059 0.000 2.444 230 F HA 0.478 5.004 4.527 -0.001 0.000 0.360 230 F C 0.208 176.012 175.800 0.006 0.000 1.106 230 F CA -0.320 57.683 58.000 0.006 0.000 1.170 230 F CB 1.010 39.932 39.000 -0.130 0.000 1.113 230 F HN 0.224 nan 8.300 nan 0.000 0.521 231 T N 6.668 120.976 114.554 -0.410 0.000 2.912 231 T HA 0.225 4.574 4.350 -0.001 0.000 0.326 231 T C -1.680 172.772 174.700 -0.414 0.000 1.080 231 T CA -0.313 61.586 62.100 -0.336 0.000 1.000 231 T CB 0.083 68.927 68.868 -0.039 0.000 1.008 231 T HN 0.630 nan 8.240 nan 0.000 0.473 232 W N 4.605 125.367 121.300 -0.896 0.000 3.022 232 W HA 0.733 5.393 4.660 -0.001 0.000 0.335 232 W C -2.396 173.859 176.519 -0.440 0.000 1.133 232 W CA -1.270 55.677 57.345 -0.663 0.000 1.219 232 W CB 1.256 30.167 29.460 -0.915 0.000 1.409 232 W HN 0.446 nan 8.180 nan 0.000 0.507 233 L N 6.094 126.819 121.223 -0.830 0.000 2.362 233 L HA 0.476 4.815 4.340 -0.001 0.000 0.275 233 L C -0.637 175.438 176.870 -1.325 0.000 0.998 233 L CA -0.588 53.843 54.840 -0.682 0.000 0.820 233 L CB 1.494 43.469 42.059 -0.139 0.000 1.270 233 L HN 0.489 nan 8.230 nan 0.000 0.415 234 N N 3.178 121.204 118.700 -1.123 0.000 2.431 234 N HA -0.001 4.739 4.740 -0.001 0.000 0.265 234 N C 0.657 175.990 175.510 -0.294 0.000 1.184 234 N CA 0.359 52.904 53.050 -0.841 0.000 0.943 234 N CB 0.535 38.862 38.487 -0.266 0.000 1.080 234 N HN 0.658 nan 8.380 nan 0.000 0.477 235 D N 3.206 123.497 120.400 -0.181 0.000 2.191 235 D HA -0.217 4.423 4.640 -0.001 0.000 0.195 235 D C 1.293 177.547 176.300 -0.077 0.000 1.003 235 D CA 1.228 55.190 54.000 -0.064 0.000 0.867 235 D CB 0.263 41.081 40.800 0.030 0.000 0.926 235 D HN 0.609 nan 8.370 nan 0.000 0.450 236 R N -0.769 119.655 120.500 -0.127 0.000 2.159 236 R HA -0.116 4.224 4.340 -0.001 0.000 0.237 236 R C 1.593 177.634 176.300 -0.432 0.000 1.131 236 R CA 0.812 56.730 56.100 -0.303 0.000 0.982 236 R CB -0.105 29.919 30.300 -0.459 0.000 0.868 236 R HN 0.215 nan 8.270 nan 0.000 0.453 237 F N 0.176 120.060 119.950 -0.111 0.000 2.664 237 F HA 0.194 4.720 4.527 -0.001 0.000 0.303 237 F C 0.577 176.342 175.800 -0.057 0.000 1.092 237 F CA -0.283 57.665 58.000 -0.086 0.000 1.305 237 F CB 0.269 39.182 39.000 -0.146 0.000 1.054 237 F HN -0.289 nan 8.300 nan 0.000 0.565 238 K N 1.851 122.281 120.400 0.050 0.000 2.412 238 K HA -0.007 4.313 4.320 -0.001 0.000 0.284 238 K C 0.461 177.082 176.600 0.035 0.000 1.046 238 K CA 0.369 56.675 56.287 0.033 0.000 0.999 238 K CB 0.039 32.535 32.500 -0.007 0.000 0.941 238 K HN 0.314 nan 8.250 nan 0.000 0.474 239 E N 1.616 121.842 120.200 0.043 0.000 2.722 239 E HA -0.263 4.087 4.350 -0.001 0.000 0.265 239 E C -1.076 175.556 176.600 0.053 0.000 1.081 239 E CA 0.857 57.266 56.400 0.016 0.000 0.781 239 E CB -0.733 28.955 29.700 -0.020 0.000 1.372 239 E HN 0.530 nan 8.360 nan 0.000 0.423 240 K N 0.976 121.441 120.400 0.108 0.000 2.376 240 K HA 0.277 4.597 4.320 -0.001 0.000 0.257 240 K C -0.289 176.434 176.600 0.205 0.000 0.939 240 K CA -0.507 55.857 56.287 0.129 0.000 0.809 240 K CB 1.741 34.302 32.500 0.100 0.000 1.121 240 K HN 0.063 nan 8.250 nan 0.000 0.425 241 E N 4.791 125.112 120.200 0.201 0.000 2.366 241 E HA 0.069 4.418 4.350 -0.001 0.000 0.266 241 E C -0.517 176.232 176.600 0.247 0.000 1.015 241 E CA -0.124 56.434 56.400 0.264 0.000 0.906 241 E CB 0.397 30.246 29.700 0.248 0.000 0.979 241 E HN 0.462 nan 8.360 nan 0.000 0.443 242 I N 1.136 121.885 120.570 0.299 0.000 2.846 242 I HA 0.657 4.827 4.170 -0.001 0.000 0.307 242 I C 0.688 176.969 176.117 0.273 0.000 1.053 242 I CA -1.108 60.369 61.300 0.295 0.000 1.050 242 I CB 1.766 39.986 38.000 0.368 0.000 1.239 242 I HN 0.491 nan 8.210 nan 0.000 0.439 243 G N 2.197 111.128 108.800 0.219 0.000 2.735 243 G HA2 0.202 4.161 3.960 -0.001 0.000 0.192 243 G HA3 0.202 4.161 3.960 -0.001 0.000 0.192 243 G C -0.225 174.789 174.900 0.190 0.000 1.547 243 G CA -0.592 44.607 45.100 0.165 0.000 1.080 243 G HN 0.785 nan 8.290 nan 0.000 0.569 244 E N 0.066 120.314 120.200 0.082 0.000 2.465 244 E HA 0.395 4.744 4.350 -0.001 0.000 0.260 244 E C 0.191 176.649 176.600 -0.238 0.000 0.980 244 E CA 0.516 56.899 56.400 -0.030 0.000 0.927 244 E CB 0.694 30.403 29.700 0.014 0.000 0.934 244 E HN 0.522 nan 8.360 nan 0.000 0.459 245 G N 2.052 110.364 108.800 -0.812 0.000 2.684 245 G HA2 0.604 4.564 3.960 -0.001 0.000 0.290 245 G HA3 0.604 4.564 3.960 -0.001 0.000 0.290 245 G C -1.112 173.055 174.900 -1.222 0.000 1.425 245 G CA -0.917 43.469 45.100 -1.190 0.000 0.822 245 G HN 0.416 nan 8.290 nan 0.000 0.482 246 M N -0.124 119.124 119.600 -0.586 0.000 2.386 246 M HA 0.723 5.202 4.480 -0.001 0.000 0.293 246 M C -1.347 174.919 176.300 -0.057 0.000 1.120 246 M CA -1.059 54.087 55.300 -0.256 0.000 0.909 246 M CB 2.410 34.881 32.600 -0.216 0.000 1.661 246 M HN 0.216 nan 8.290 nan 0.000 0.452 247 V N 2.912 122.800 119.914 -0.043 0.000 2.483 247 V HA 0.611 4.731 4.120 -0.001 0.000 0.295 247 V C -0.865 175.206 176.094 -0.039 0.000 1.035 247 V CA -0.229 62.045 62.300 -0.044 0.000 0.896 247 V CB 1.566 33.285 31.823 -0.172 0.000 0.986 247 V HN 0.714 nan 8.190 nan 0.000 0.447 248 F N 2.146 122.173 119.950 0.129 0.000 2.557 248 F HA 0.708 5.235 4.527 -0.000 0.000 0.336 248 F C -0.028 176.032 175.800 0.434 0.000 1.058 248 F CA -0.826 57.335 58.000 0.269 0.000 0.988 248 F CB 1.790 40.897 39.000 0.178 0.000 1.275 248 F HN 0.421 nan 8.300 nan 0.000 0.488 249 D N 0.132 120.964 120.400 0.720 0.000 2.931 249 D HA 0.364 5.003 4.640 -0.001 0.000 0.215 249 D C -1.536 174.870 176.300 0.176 0.000 1.297 249 D CA -0.196 54.045 54.000 0.402 0.000 0.892 249 D CB 1.912 42.852 40.800 0.233 0.000 1.642 249 D HN 0.191 nan 8.370 nan 0.000 0.560 250 V N 3.825 123.599 119.914 -0.234 0.000 2.555 250 V HA 0.218 4.338 4.120 -0.001 0.000 0.286 250 V C 0.375 176.343 176.094 -0.210 0.000 1.044 250 V CA -0.547 61.436 62.300 -0.528 0.000 1.026 250 V CB 0.706 32.064 31.823 -0.776 0.000 0.981 250 V HN 0.487 nan 8.190 nan 0.000 0.480 251 N N 3.510 122.127 118.700 -0.137 0.000 2.406 251 N HA 0.092 4.832 4.740 -0.001 0.000 0.265 251 N C 0.389 175.850 175.510 -0.082 0.000 1.203 251 N CA 0.189 53.206 53.050 -0.056 0.000 0.945 251 N CB 0.651 39.137 38.487 -0.002 0.000 1.165 251 N HN 0.798 nan 8.380 nan 0.000 0.485 252 S N 0.778 116.443 115.700 -0.059 0.000 3.625 252 S HA -0.175 4.294 4.470 -0.001 0.000 0.426 252 S C 1.191 175.727 174.600 -0.106 0.000 0.884 252 S CA 0.006 58.180 58.200 -0.044 0.000 1.322 252 S CB -1.111 62.081 63.200 -0.013 0.000 0.905 252 S HN 0.603 nan 8.310 nan 0.000 0.586 253 L N 1.865 122.972 121.223 -0.193 0.000 1.976 253 L HA -0.201 4.138 4.340 -0.001 0.000 0.223 253 L C 1.834 178.498 176.870 -0.342 0.000 1.081 253 L CA 2.365 56.988 54.840 -0.362 0.000 0.784 253 L CB -0.682 41.039 42.059 -0.564 0.000 0.896 253 L HN 0.686 nan 8.230 nan 0.000 0.438 254 Y N -0.673 119.522 120.300 -0.176 0.000 2.163 254 Y HA -0.093 4.457 4.550 -0.001 0.000 0.288 254 Y C -0.213 175.586 175.900 -0.167 0.000 1.136 254 Y CA 1.398 59.337 58.100 -0.269 0.000 1.147 254 Y CB -1.889 36.229 38.460 -0.570 0.000 0.987 254 Y HN 0.312 nan 8.280 nan 0.000 0.509 255 P HA -0.204 nan 4.420 nan 0.000 0.216 255 P C 1.406 178.741 177.300 0.059 0.000 1.150 255 P CA 2.138 65.277 63.100 0.064 0.000 0.837 255 P CB -0.151 31.602 31.700 0.089 0.000 0.786 256 A N -0.040 122.779 122.820 -0.002 0.000 1.873 256 A HA -0.294 4.026 4.320 -0.001 0.000 0.218 256 A C 2.246 179.841 177.584 0.019 0.000 1.193 256 A CA 1.895 53.927 52.037 -0.009 0.000 0.629 256 A CB -1.380 17.565 19.000 -0.092 0.000 0.826 256 A HN 0.135 nan 8.150 nan 0.000 0.447 257 Q N -0.580 119.206 119.800 -0.023 0.000 2.050 257 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 257 Q C 2.201 178.202 176.000 0.002 0.000 0.980 257 Q CA 1.740 57.526 55.803 -0.029 0.000 0.840 257 Q CB -0.651 28.110 28.738 0.038 0.000 0.898 257 Q HN 0.795 nan 8.270 nan 0.000 0.424 258 M N -0.747 118.860 119.600 0.012 0.000 2.202 258 M HA -0.203 4.276 4.480 -0.001 0.000 0.262 258 M C 1.973 178.402 176.300 0.214 0.000 1.063 258 M CA 1.462 56.760 55.300 -0.004 0.000 1.097 258 M CB -0.396 32.017 32.600 -0.312 0.000 1.382 258 M HN 0.156 nan 8.290 nan 0.000 0.413 259 Y N 0.260 120.604 120.300 0.073 0.000 2.243 259 Y HA -0.211 4.339 4.550 -0.001 0.000 0.293 259 Y C 2.666 178.602 175.900 0.059 0.000 1.124 259 Y CA 1.772 59.938 58.100 0.110 0.000 1.159 259 Y CB 0.263 38.773 38.460 0.084 0.000 1.008 259 Y HN 0.291 nan 8.280 nan 0.000 0.527 260 S N -1.274 114.460 115.700 0.056 0.000 2.554 260 S HA 0.296 4.765 4.470 -0.001 0.000 0.227 260 S C 0.478 174.974 174.600 -0.172 0.000 1.050 260 S CA -0.571 57.592 58.200 -0.062 0.000 0.927 260 S CB 0.123 63.319 63.200 -0.008 0.000 0.859 260 S HN -0.017 nan 8.310 nan 0.000 0.494 261 R N 1.189 121.533 120.500 -0.259 0.000 2.582 261 R HA 0.401 4.741 4.340 -0.001 0.000 0.271 261 R C -0.527 175.645 176.300 -0.214 0.000 1.078 261 R CA -0.832 54.953 56.100 -0.524 0.000 1.127 261 R CB 0.148 29.829 30.300 -1.031 0.000 1.038 261 R HN 0.317 nan 8.270 nan 0.000 0.500 262 L N 2.796 123.945 121.223 -0.123 0.000 2.418 262 L HA 0.179 4.519 4.340 -0.001 0.000 0.274 262 L C -0.546 176.448 176.870 0.207 0.000 1.135 262 L CA 0.674 55.571 54.840 0.095 0.000 0.870 262 L CB 0.088 42.255 42.059 0.179 0.000 1.154 262 L HN 0.352 nan 8.230 nan 0.000 0.462 263 L N 6.782 128.081 121.223 0.128 0.000 2.333 263 L HA 0.683 5.022 4.340 -0.001 0.000 0.263 263 L C -2.319 174.575 176.870 0.039 0.000 1.014 263 L CA -1.954 52.952 54.840 0.111 0.000 0.820 263 L CB 2.300 44.485 42.059 0.208 0.000 1.352 263 L HN 0.466 nan 8.230 nan 0.000 0.421 264 P HA 0.315 nan 4.420 nan 0.000 0.284 264 P C -1.895 175.564 177.300 0.265 0.000 1.258 264 P CA -0.236 62.837 63.100 -0.045 0.000 0.824 264 P CB 1.225 32.676 31.700 -0.415 0.000 1.038 265 Y N -1.399 118.945 120.300 0.075 0.000 2.609 265 Y HA 0.660 5.209 4.550 -0.001 0.000 0.336 265 Y C -0.105 175.791 175.900 -0.007 0.000 1.129 265 Y CA -0.494 57.543 58.100 -0.105 0.000 1.040 265 Y CB 0.875 39.128 38.460 -0.345 0.000 1.310 265 Y HN 0.958 nan 8.280 nan 0.000 0.460 266 G N 1.426 110.179 108.800 -0.079 0.000 2.685 266 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.387 266 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.387 266 G C -1.260 173.761 174.900 0.202 0.000 1.324 266 G CA -0.598 44.487 45.100 -0.023 0.000 0.878 266 G HN 0.852 nan 8.290 nan 0.000 0.527 267 E N 1.528 121.819 120.200 0.152 0.000 2.299 267 E HA 0.304 4.653 4.350 -0.001 0.000 0.272 267 E C -1.792 174.955 176.600 0.246 0.000 1.043 267 E CA -0.833 55.691 56.400 0.206 0.000 0.895 267 E CB 0.907 30.693 29.700 0.143 0.000 1.011 267 E HN 0.268 nan 8.360 nan 0.000 0.432 268 P HA 0.277 nan 4.420 nan 0.000 0.276 268 P C -0.204 177.123 177.300 0.045 0.000 1.252 268 P CA -0.282 62.891 63.100 0.122 0.000 0.802 268 P CB 0.790 32.492 31.700 0.004 0.000 1.035 269 I N 0.616 121.155 120.570 -0.052 0.000 2.404 269 I HA 0.240 4.410 4.170 -0.001 0.000 0.293 269 I C -0.345 175.777 176.117 0.010 0.000 0.992 269 I CA -1.097 60.158 61.300 -0.075 0.000 1.149 269 I CB 1.786 39.629 38.000 -0.261 0.000 1.315 269 I HN -0.040 nan 8.210 nan 0.000 0.446 270 V N 6.986 126.915 119.914 0.026 0.000 2.498 270 V HA 0.381 4.501 4.120 -0.001 0.000 0.279 270 V C -0.360 175.789 176.094 0.092 0.000 1.048 270 V CA -0.331 61.989 62.300 0.032 0.000 0.967 270 V CB 0.781 32.610 31.823 0.010 0.000 0.988 270 V HN 0.568 nan 8.190 nan 0.000 0.473 271 F N 1.899 121.838 119.950 -0.019 0.000 2.613 271 F HA 0.817 5.344 4.527 -0.001 0.000 0.310 271 F C -0.524 175.265 175.800 -0.019 0.000 1.085 271 F CA -1.140 56.838 58.000 -0.037 0.000 0.945 271 F CB 1.486 40.452 39.000 -0.057 0.000 1.298 271 F HN 0.312 nan 8.300 nan 0.000 0.455 272 E N 1.740 122.000 120.200 0.100 0.000 2.266 272 E HA 0.549 4.898 4.350 -0.001 0.000 0.277 272 E C 0.706 177.370 176.600 0.106 0.000 1.018 272 E CA 0.359 56.763 56.400 0.006 0.000 0.840 272 E CB 1.071 30.774 29.700 0.005 0.000 1.082 272 E HN 1.131 nan 8.360 nan 0.000 0.395 273 G N 3.514 112.329 108.800 0.024 0.000 2.536 273 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.280 273 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.280 273 G C -0.035 174.862 174.900 -0.005 0.000 1.152 273 G CA 0.393 45.507 45.100 0.022 0.000 0.970 273 G HN 0.557 nan 8.290 nan 0.000 0.549 274 K N 0.387 120.547 120.400 -0.401 0.000 2.249 274 K HA 0.449 4.768 4.320 -0.001 0.000 0.280 274 K C -0.167 176.308 176.600 -0.209 0.000 1.033 274 K CA -0.644 55.203 56.287 -0.732 0.000 0.946 274 K CB 0.577 32.510 32.500 -0.945 0.000 1.005 274 K HN 0.632 nan 8.250 nan 0.000 0.469 275 Y N 4.807 124.933 120.300 -0.290 0.000 2.697 275 Y HA 0.087 4.636 4.550 -0.001 0.000 0.349 275 Y C -0.787 174.802 175.900 -0.518 0.000 1.120 275 Y CA -0.160 57.429 58.100 -0.853 0.000 1.468 275 Y CB 0.243 38.064 38.460 -1.065 0.000 1.182 275 Y HN 0.213 nan 8.280 nan 0.000 0.525 276 V N 8.749 128.125 119.914 -0.897 0.000 2.470 276 V HA -0.108 4.012 4.120 -0.001 0.000 0.276 276 V C 0.326 175.776 176.094 -1.073 0.000 1.040 276 V CA -0.895 60.987 62.300 -0.698 0.000 1.008 276 V CB 0.148 31.707 31.823 -0.440 0.000 0.990 276 V HN 0.912 nan 8.190 nan 0.000 0.477 277 W N 6.178 126.942 121.300 -0.893 0.000 2.409 277 W HA -0.021 4.639 4.660 -0.001 0.000 0.338 277 W C -0.486 175.748 176.519 -0.475 0.000 1.273 277 W CA 0.281 57.205 57.345 -0.702 0.000 1.299 277 W CB 0.487 29.818 29.460 -0.216 0.000 1.192 277 W HN 0.620 nan 8.180 nan 0.000 0.565 278 D N 4.848 124.610 120.400 -1.064 0.000 2.549 278 D HA 0.061 4.701 4.640 -0.001 0.000 0.251 278 D C 1.151 176.792 176.300 -1.099 0.000 1.153 278 D CA -0.312 53.200 54.000 -0.814 0.000 0.861 278 D CB 1.171 41.755 40.800 -0.360 0.000 1.207 278 D HN 0.591 nan 8.370 nan 0.000 0.543 279 E N 2.085 121.717 120.200 -0.947 0.000 2.118 279 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 279 E C 0.389 176.835 176.600 -0.256 0.000 0.992 279 E CA 1.151 57.246 56.400 -0.509 0.000 0.804 279 E CB 0.099 29.764 29.700 -0.058 0.000 0.741 279 E HN 0.302 nan 8.360 nan 0.000 0.458 280 D N -0.362 119.942 120.400 -0.160 0.000 2.277 280 D HA -0.067 4.572 4.640 -0.001 0.000 0.208 280 D C -0.168 175.995 176.300 -0.229 0.000 0.962 280 D CA 0.862 54.795 54.000 -0.110 0.000 0.865 280 D CB 0.106 40.907 40.800 0.001 0.000 0.939 280 D HN 0.305 nan 8.370 nan 0.000 0.510 281 Y N -0.518 119.658 120.300 -0.205 0.000 2.658 281 Y HA 0.259 4.808 4.550 -0.001 0.000 0.362 281 Y C -1.801 174.033 175.900 -0.110 0.000 1.017 281 Y CA -2.018 56.007 58.100 -0.125 0.000 1.134 281 Y CB 1.641 40.048 38.460 -0.089 0.000 1.144 281 Y HN -0.101 nan 8.280 nan 0.000 0.655 282 P HA -0.069 nan 4.420 nan 0.000 0.220 282 P C 0.057 177.449 177.300 0.152 0.000 1.152 282 P CA 1.225 64.313 63.100 -0.020 0.000 0.812 282 P CB 0.789 32.553 31.700 0.106 0.000 0.792 283 L N 0.628 121.909 121.223 0.096 0.000 2.357 283 L HA 0.412 4.752 4.340 -0.001 0.000 0.273 283 L C 0.655 177.671 176.870 0.244 0.000 1.080 283 L CA -0.717 54.176 54.840 0.088 0.000 0.803 283 L CB 0.633 42.552 42.059 -0.233 0.000 1.174 283 L HN 0.211 nan 8.230 nan 0.000 0.443 284 H N 1.439 120.634 119.070 0.208 0.000 3.064 284 H HA 0.461 5.017 4.556 -0.001 0.000 0.352 284 H C -1.626 173.955 175.328 0.422 0.000 1.260 284 H CA -0.933 55.254 56.048 0.233 0.000 1.160 284 H CB 1.455 31.059 29.762 -0.262 0.000 1.879 284 H HN 0.434 nan 8.280 nan 0.000 0.544 285 I N 2.263 123.128 120.570 0.491 0.000 2.321 285 I HA 0.119 4.289 4.170 -0.001 0.000 0.291 285 I C -0.253 176.090 176.117 0.378 0.000 0.998 285 I CA -0.539 60.975 61.300 0.356 0.000 1.227 285 I CB 1.695 39.966 38.000 0.452 0.000 1.368 285 I HN 0.428 nan 8.210 nan 0.000 0.466 286 Q N 5.626 125.592 119.800 0.278 0.000 2.293 286 Q HA 0.244 4.584 4.340 -0.001 0.000 0.261 286 Q C -0.854 175.117 176.000 -0.048 0.000 0.960 286 Q CA -0.443 55.510 55.803 0.249 0.000 0.882 286 Q CB 1.020 29.983 28.738 0.375 0.000 1.275 286 Q HN 0.552 nan 8.270 nan 0.000 0.445 287 H N 4.199 123.003 119.070 -0.443 0.000 2.782 287 H HA 0.422 4.978 4.556 -0.001 0.000 0.285 287 H C -0.822 174.257 175.328 -0.415 0.000 1.093 287 H CA -0.415 55.122 56.048 -0.851 0.000 1.410 287 H CB 0.408 29.389 29.762 -1.302 0.000 1.439 287 H HN 0.673 nan 8.280 nan 0.000 0.469 288 I N 5.074 125.613 120.570 -0.053 0.000 2.648 288 I HA 0.452 4.621 4.170 -0.001 0.000 0.304 288 I C -0.856 175.261 176.117 0.000 0.000 1.009 288 I CA -0.961 60.300 61.300 -0.065 0.000 1.114 288 I CB 1.089 39.014 38.000 -0.126 0.000 1.293 288 I HN 0.652 nan 8.210 nan 0.000 0.449 289 R N 5.812 126.281 120.500 -0.052 0.000 2.533 289 R HA 0.638 4.978 4.340 -0.001 0.000 0.288 289 R C -1.453 174.828 176.300 -0.033 0.000 1.039 289 R CA -0.426 55.663 56.100 -0.017 0.000 0.909 289 R CB 1.721 32.012 30.300 -0.015 0.000 1.195 289 R HN 0.909 nan 8.270 nan 0.000 0.438 290 C N -0.560 118.741 119.300 0.001 0.000 3.260 290 C HA 0.546 5.006 4.460 -0.001 0.000 0.366 290 C C -1.209 173.780 174.990 -0.001 0.000 1.537 290 C CA -1.015 58.001 59.018 -0.003 0.000 1.160 290 C CB 1.399 29.118 27.740 -0.035 0.000 1.760 290 C HN 0.812 nan 8.230 nan 0.000 0.432 291 E N 0.039 120.191 120.200 -0.079 0.000 2.281 291 E HA 0.862 5.212 4.350 -0.001 0.000 0.262 291 E C -1.301 175.009 176.600 -0.483 0.000 0.933 291 E CA -0.285 55.940 56.400 -0.292 0.000 0.809 291 E CB 2.246 31.858 29.700 -0.146 0.000 1.242 291 E HN 0.705 nan 8.360 nan 0.000 0.418 292 F N -1.185 118.448 119.950 -0.528 0.000 2.693 292 F HA 0.677 5.204 4.527 -0.001 0.000 0.309 292 F C -1.242 174.425 175.800 -0.222 0.000 1.129 292 F CA -1.130 56.580 58.000 -0.483 0.000 0.948 292 F CB 1.538 40.307 39.000 -0.385 0.000 1.315 292 F HN 0.230 nan 8.300 nan 0.000 0.447 293 E N 1.786 122.136 120.200 0.249 0.000 2.281 293 E HA 0.464 4.813 4.350 -0.001 0.000 0.266 293 E C -1.759 175.013 176.600 0.286 0.000 0.893 293 E CA -0.697 55.869 56.400 0.276 0.000 0.798 293 E CB 1.744 31.567 29.700 0.204 0.000 1.245 293 E HN 0.842 nan 8.360 nan 0.000 0.410 294 L N 4.152 125.492 121.223 0.196 0.000 2.559 294 L HA 0.117 4.457 4.340 -0.001 0.000 0.274 294 L C -0.131 176.618 176.870 -0.202 0.000 1.205 294 L CA 0.558 55.226 54.840 -0.287 0.000 0.907 294 L CB 0.141 42.083 42.059 -0.195 0.000 1.153 294 L HN 0.433 nan 8.230 nan 0.000 0.490 295 K N 3.586 123.771 120.400 -0.357 0.000 2.414 295 K HA -0.015 4.305 4.320 -0.001 0.000 0.272 295 K C -0.133 176.409 176.600 -0.096 0.000 0.993 295 K CA -0.247 55.879 56.287 -0.268 0.000 0.964 295 K CB 0.398 32.527 32.500 -0.619 0.000 0.925 295 K HN 0.527 nan 8.250 nan 0.000 0.487 296 E N 0.040 120.231 120.200 -0.014 0.000 2.257 296 E HA 0.167 4.517 4.350 -0.001 0.000 0.278 296 E C 0.473 177.086 176.600 0.023 0.000 1.049 296 E CA 0.899 57.314 56.400 0.026 0.000 0.876 296 E CB 0.252 29.970 29.700 0.030 0.000 1.035 296 E HN 0.715 nan 8.360 nan 0.000 0.419 297 G N 3.358 112.122 108.800 -0.059 0.000 2.142 297 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.225 297 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.225 297 G C -0.758 173.402 174.900 -1.233 0.000 1.015 297 G CA -0.069 44.799 45.100 -0.387 0.000 0.716 297 G HN 0.412 nan 8.290 nan 0.000 0.508 298 Y N -0.836 118.921 120.300 -0.904 0.000 2.499 298 Y HA 0.644 5.194 4.550 -0.001 0.000 0.347 298 Y C 0.984 176.615 175.900 -0.448 0.000 0.987 298 Y CA -1.181 56.396 58.100 -0.871 0.000 1.044 298 Y CB 1.305 39.328 38.460 -0.728 0.000 1.245 298 Y HN 0.148 nan 8.280 nan 0.000 0.461 299 I N 5.967 126.446 120.570 -0.153 0.000 2.588 299 I HA 0.127 4.297 4.170 -0.001 0.000 0.283 299 I C -2.088 173.967 176.117 -0.103 0.000 1.119 299 I CA -1.664 59.529 61.300 -0.179 0.000 1.419 299 I CB 0.755 38.523 38.000 -0.388 0.000 1.394 299 I HN 0.291 nan 8.210 nan 0.000 0.562 300 P HA 0.143 nan 4.420 nan 0.000 0.277 300 P C -0.024 177.257 177.300 -0.031 0.000 1.240 300 P CA -0.183 62.918 63.100 0.002 0.000 0.798 300 P CB 1.102 32.920 31.700 0.197 0.000 0.979 301 T N -2.247 112.410 114.554 0.172 0.000 3.041 301 T HA 0.306 4.655 4.350 -0.001 0.000 0.276 301 T C 0.655 175.508 174.700 0.256 0.000 0.948 301 T CA -0.040 62.086 62.100 0.044 0.000 0.885 301 T CB -0.235 68.495 68.868 -0.230 0.000 1.175 301 T HN 0.210 nan 8.240 nan 0.000 0.529 302 I N 2.325 122.982 120.570 0.144 0.000 2.331 302 I HA 0.463 4.633 4.170 -0.001 0.000 0.292 302 I C -0.305 175.756 176.117 -0.093 0.000 0.998 302 I CA -0.583 60.628 61.300 -0.148 0.000 1.267 302 I CB 1.472 39.047 38.000 -0.708 0.000 1.386 302 I HN 0.192 nan 8.210 nan 0.000 0.476 303 Q N 7.717 127.412 119.800 -0.175 0.000 2.295 303 Q HA 0.522 4.861 4.340 -0.001 0.000 0.259 303 Q C -1.774 174.121 176.000 -0.175 0.000 0.966 303 Q CA -0.472 55.134 55.803 -0.328 0.000 0.763 303 Q CB 1.780 30.094 28.738 -0.708 0.000 1.283 303 Q HN 0.654 nan 8.270 nan 0.000 0.445 304 I N 3.765 124.260 120.570 -0.126 0.000 2.377 304 I HA 0.485 4.654 4.170 -0.001 0.000 0.293 304 I C -0.167 175.988 176.117 0.062 0.000 0.987 304 I CA -0.645 60.656 61.300 0.002 0.000 1.185 304 I CB 1.561 39.618 38.000 0.095 0.000 1.341 304 I HN 0.510 nan 8.210 nan 0.000 0.455 314 E N 0.737 120.852 120.200 -0.142 0.000 2.216 314 E HA 0.276 4.625 4.350 -0.001 0.000 0.260 314 E C -1.397 175.112 176.600 -0.151 0.000 0.880 314 E CA -0.592 55.775 56.400 -0.055 0.000 0.765 314 E CB 1.143 30.863 29.700 0.032 0.000 1.174 314 E HN 0.104 nan 8.360 nan 0.000 0.417 315 Y N 4.317 124.704 120.300 0.145 0.000 2.584 315 Y HA 0.159 4.708 4.550 -0.001 0.000 0.351 315 Y C 0.322 176.329 175.900 0.180 0.000 1.030 315 Y CA -0.224 57.967 58.100 0.151 0.000 1.332 315 Y CB 0.377 38.951 38.460 0.191 0.000 1.148 315 Y HN 0.386 nan 8.280 nan 0.000 0.528 316 L N 3.581 124.938 121.223 0.223 0.000 2.452 316 L HA 0.145 4.485 4.340 -0.001 0.000 0.267 316 L C 1.298 178.398 176.870 0.384 0.000 1.188 316 L CA -0.203 54.778 54.840 0.235 0.000 0.821 316 L CB 0.828 42.973 42.059 0.144 0.000 1.102 316 L HN 0.541 nan 8.230 nan 0.000 0.470 317 K N 0.271 120.862 120.400 0.319 0.000 2.211 317 K HA 0.048 4.367 4.320 -0.001 0.000 0.201 317 K C 0.189 177.011 176.600 0.369 0.000 1.052 317 K CA 0.460 56.931 56.287 0.307 0.000 0.973 317 K CB 0.395 33.020 32.500 0.209 0.000 0.766 317 K HN 0.765 nan 8.250 nan 0.000 0.466 318 S N -2.386 113.480 115.700 0.276 0.000 2.625 318 S HA 0.206 4.676 4.470 -0.001 0.000 0.271 318 S C 0.543 174.901 174.600 -0.403 0.000 1.161 318 S CA -0.314 57.907 58.200 0.035 0.000 0.820 318 S CB 1.299 64.503 63.200 0.006 0.000 1.137 318 S HN 0.033 nan 8.310 nan 0.000 0.470 319 S N 0.140 115.152 115.700 -1.147 0.000 2.436 319 S HA 0.336 4.806 4.470 -0.001 0.000 0.228 319 S C 1.522 176.013 174.600 -0.181 0.000 1.014 319 S CA 0.382 58.081 58.200 -0.835 0.000 0.950 319 S CB -1.271 61.314 63.200 -1.026 0.000 0.784 319 S HN 2.535 nan 8.310 nan 0.000 0.504 320 G N 1.080 109.792 108.800 -0.146 0.000 2.367 320 G HA2 0.182 4.142 3.960 -0.001 0.000 0.295 320 G HA3 0.182 4.142 3.960 -0.001 0.000 0.295 320 G C 1.026 175.933 174.900 0.011 0.000 1.019 320 G CA 0.400 45.495 45.100 -0.009 0.000 1.224 320 G HN 1.690 nan 8.290 nan 0.000 0.510 321 G N -1.010 107.796 108.800 0.009 0.000 2.320 321 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.242 321 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.242 321 G C 0.421 175.321 174.900 -0.001 0.000 1.033 321 G CA 1.066 46.173 45.100 0.013 0.000 0.620 321 G HN 0.946 nan 8.290 nan 0.000 0.517 322 E N -0.005 120.189 120.200 -0.010 0.000 2.280 322 E HA 0.666 5.016 4.350 -0.001 0.000 0.264 322 E C 0.087 176.685 176.600 -0.005 0.000 1.064 322 E CA -0.561 55.826 56.400 -0.023 0.000 0.900 322 E CB 1.195 30.846 29.700 -0.082 0.000 1.123 322 E HN 0.366 nan 8.360 nan 0.000 0.418 323 I N 1.708 122.282 120.570 0.006 0.000 2.405 323 I HA 0.261 4.430 4.170 -0.001 0.000 0.280 323 I C -0.056 176.097 176.117 0.061 0.000 1.027 323 I CA -0.617 60.695 61.300 0.021 0.000 1.161 323 I CB 1.398 39.405 38.000 0.012 0.000 1.300 323 I HN 0.340 nan 8.210 nan 0.000 0.463 324 A N 4.619 127.504 122.820 0.108 0.000 2.371 324 A HA 0.307 4.626 4.320 -0.001 0.000 0.257 324 A C -0.212 177.435 177.584 0.105 0.000 1.089 324 A CA -0.199 51.944 52.037 0.178 0.000 0.794 324 A CB 0.463 19.636 19.000 0.288 0.000 1.029 324 A HN 0.678 nan 8.150 nan 0.000 0.488 325 D N 2.113 122.572 120.400 0.098 0.000 2.412 325 D HA 0.479 5.119 4.640 -0.001 0.000 0.276 325 D C -1.418 174.885 176.300 0.005 0.000 1.196 325 D CA -0.130 53.912 54.000 0.069 0.000 0.905 325 D CB 0.125 40.974 40.800 0.083 0.000 1.081 325 D HN 0.267 nan 8.370 nan 0.000 0.502 326 L N 1.411 122.600 121.223 -0.057 0.000 2.342 326 L HA 0.641 4.981 4.340 -0.001 0.000 0.271 326 L C -0.549 176.193 176.870 -0.213 0.000 1.008 326 L CA -0.851 53.946 54.840 -0.072 0.000 0.818 326 L CB 1.321 43.348 42.059 -0.054 0.000 1.296 326 L HN 0.059 nan 8.230 nan 0.000 0.427 327 W N 3.341 124.515 121.300 -0.211 0.000 2.391 327 W HA 0.781 5.441 4.660 -0.001 0.000 0.311 327 W C -0.709 175.759 176.519 -0.085 0.000 1.087 327 W CA -0.172 57.086 57.345 -0.144 0.000 1.209 327 W CB 1.093 30.504 29.460 -0.082 0.000 1.273 327 W HN 0.228 nan 8.180 nan 0.000 0.482 328 L N 3.010 124.294 121.223 0.101 0.000 2.409 328 L HA 0.499 4.839 4.340 -0.001 0.000 0.262 328 L C 0.483 177.315 176.870 -0.063 0.000 0.992 328 L CA -1.117 53.716 54.840 -0.012 0.000 0.817 328 L CB 2.132 44.150 42.059 -0.068 0.000 1.350 328 L HN 0.448 nan 8.230 nan 0.000 0.411 329 S N 0.002 115.578 115.700 -0.206 0.000 2.624 329 S HA 0.102 4.572 4.470 -0.001 0.000 0.263 329 S C 0.984 175.405 174.600 -0.298 0.000 1.287 329 S CA -0.359 57.626 58.200 -0.358 0.000 0.990 329 S CB 0.805 63.559 63.200 -0.744 0.000 0.950 329 S HN 0.798 nan 8.310 nan 0.000 0.561 330 N N 0.961 119.463 118.700 -0.331 0.000 2.289 330 N HA -0.128 4.611 4.740 -0.001 0.000 0.184 330 N C 1.483 176.849 175.510 -0.240 0.000 1.016 330 N CA 1.291 54.119 53.050 -0.369 0.000 0.872 330 N CB -0.956 37.262 38.487 -0.448 0.000 0.973 330 N HN 0.431 nan 8.380 nan 0.000 0.433 331 V N 1.967 121.684 119.914 -0.328 0.000 2.358 331 V HA -0.175 3.945 4.120 -0.001 0.000 0.246 331 V C 1.998 177.913 176.094 -0.297 0.000 1.047 331 V CA 1.801 63.814 62.300 -0.478 0.000 1.035 331 V CB -0.507 30.799 31.823 -0.860 0.000 0.658 331 V HN 0.204 nan 8.190 nan 0.000 0.452 332 D N 0.131 120.375 120.400 -0.259 0.000 2.084 332 D HA -0.159 4.480 4.640 -0.001 0.000 0.194 332 D C 2.058 178.268 176.300 -0.150 0.000 0.990 332 D CA 1.272 55.160 54.000 -0.187 0.000 0.826 332 D CB -0.178 40.516 40.800 -0.175 0.000 0.971 332 D HN 0.332 nan 8.370 nan 0.000 0.453 333 L N 1.358 122.500 121.223 -0.135 0.000 1.961 333 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 333 L C 2.188 179.029 176.870 -0.049 0.000 1.072 333 L CA 1.777 56.566 54.840 -0.085 0.000 0.749 333 L CB -0.478 41.562 42.059 -0.033 0.000 0.889 333 L HN -0.091 nan 8.230 nan 0.000 0.432 334 E N -0.866 119.313 120.200 -0.036 0.000 2.171 334 E HA -0.288 4.062 4.350 -0.001 0.000 0.197 334 E C 2.025 178.637 176.600 0.019 0.000 0.997 334 E CA 1.552 57.954 56.400 0.003 0.000 0.810 334 E CB -0.306 29.390 29.700 -0.006 0.000 0.738 334 E HN 0.391 nan 8.360 nan 0.000 0.467 335 L N 0.482 121.702 121.223 -0.005 0.000 2.023 335 L HA -0.099 4.240 4.340 -0.001 0.000 0.205 335 L C 2.238 179.104 176.870 -0.006 0.000 1.073 335 L CA 1.725 56.577 54.840 0.019 0.000 0.745 335 L CB -0.442 41.599 42.059 -0.030 0.000 0.900 335 L HN 0.163 nan 8.230 nan 0.000 0.435 336 M N -0.815 118.754 119.600 -0.052 0.000 2.202 336 M HA -0.289 4.191 4.480 -0.001 0.000 0.262 336 M C 2.053 178.389 176.300 0.059 0.000 1.063 336 M CA 1.842 57.126 55.300 -0.027 0.000 1.097 336 M CB -0.139 32.351 32.600 -0.183 0.000 1.382 336 M HN 0.231 nan 8.290 nan 0.000 0.413 337 K N -0.234 120.177 120.400 0.019 0.000 2.148 337 K HA -0.203 4.117 4.320 -0.001 0.000 0.204 337 K C 1.857 178.459 176.600 0.003 0.000 1.050 337 K CA 1.597 57.898 56.287 0.022 0.000 0.942 337 K CB -0.120 32.393 32.500 0.022 0.000 0.724 337 K HN 0.335 nan 8.250 nan 0.000 0.446 338 E N 0.246 120.464 120.200 0.029 0.000 2.216 338 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 338 E C 1.186 177.612 176.600 -0.290 0.000 0.988 338 E CA 1.290 57.677 56.400 -0.021 0.000 0.834 338 E CB 0.114 29.898 29.700 0.139 0.000 0.772 338 E HN 0.399 nan 8.360 nan 0.000 0.479 339 H N -1.926 116.950 119.070 -0.323 0.000 2.622 339 H HA 0.147 4.703 4.556 -0.001 0.000 0.269 339 H C -0.417 174.508 175.328 -0.671 0.000 0.977 339 H CA 0.117 55.830 56.048 -0.559 0.000 1.179 339 H CB 0.633 30.250 29.762 -0.241 0.000 1.458 339 H HN 0.079 nan 8.280 nan 0.000 0.531 340 Y N 0.480 120.651 120.300 -0.214 0.000 2.524 340 Y HA 0.147 4.697 4.550 -0.001 0.000 0.347 340 Y C -0.433 175.397 175.900 -0.116 0.000 1.005 340 Y CA -1.300 56.715 58.100 -0.142 0.000 1.025 340 Y CB 1.448 39.840 38.460 -0.113 0.000 1.275 340 Y HN -0.044 nan 8.280 nan 0.000 0.460 341 D N 3.818 124.273 120.400 0.092 0.000 2.338 341 D HA 0.253 4.892 4.640 -0.001 0.000 0.255 341 D C -0.642 175.706 176.300 0.080 0.000 1.237 341 D CA 0.296 54.352 54.000 0.093 0.000 0.883 341 D CB 0.814 41.692 40.800 0.130 0.000 1.087 341 D HN 0.360 nan 8.370 nan 0.000 0.485 342 L N 3.246 124.494 121.223 0.041 0.000 2.296 342 L HA 0.264 4.604 4.340 -0.001 0.000 0.286 342 L C 0.587 177.456 176.870 -0.001 0.000 1.023 342 L CA -0.754 54.057 54.840 -0.048 0.000 0.812 342 L CB 0.827 42.866 42.059 -0.034 0.000 1.223 342 L HN 0.474 nan 8.230 nan 0.000 0.421 343 Y N 0.565 120.896 120.300 0.053 0.000 2.673 343 Y HA 0.340 4.890 4.550 -0.001 0.000 0.278 343 Y C 0.610 176.513 175.900 0.005 0.000 1.127 343 Y CA -0.653 57.461 58.100 0.024 0.000 1.261 343 Y CB 0.419 38.891 38.460 0.020 0.000 1.412 343 Y HN 0.341 nan 8.280 nan 0.000 0.496 344 N N 0.981 119.788 118.700 0.179 0.000 2.804 344 N HA 0.344 5.084 4.740 -0.001 0.000 0.251 344 N C -1.389 174.148 175.510 0.045 0.000 1.250 344 N CA 0.024 53.156 53.050 0.138 0.000 0.820 344 N CB 1.983 40.596 38.487 0.209 0.000 1.156 344 N HN 0.231 nan 8.380 nan 0.000 0.512 345 V N 1.656 121.569 119.914 -0.001 0.000 4.390 345 V HA 0.085 4.205 4.120 -0.001 0.000 0.446 345 V C -0.275 175.746 176.094 -0.121 0.000 1.402 345 V CA -0.543 61.723 62.300 -0.057 0.000 2.190 345 V CB -0.029 31.785 31.823 -0.015 0.000 0.650 345 V HN 0.519 nan 8.190 nan 0.000 0.509 346 E N 1.938 122.060 120.200 -0.129 0.000 2.622 346 E HA 0.505 4.855 4.350 -0.001 0.000 0.255 346 E C -0.747 175.738 176.600 -0.192 0.000 1.313 346 E CA -0.640 55.693 56.400 -0.112 0.000 1.011 346 E CB 1.106 30.784 29.700 -0.036 0.000 1.173 346 E HN 0.487 nan 8.360 nan 0.000 0.601 347 Y N -0.444 119.819 120.300 -0.062 0.000 2.882 347 Y HA 0.200 4.749 4.550 -0.001 0.000 0.251 347 Y C 0.008 175.838 175.900 -0.117 0.000 0.961 347 Y CA -0.410 57.664 58.100 -0.043 0.000 1.175 347 Y CB 0.238 38.708 38.460 0.017 0.000 1.155 347 Y HN 0.429 nan 8.280 nan 0.000 0.568 348 I N 0.128 120.635 120.570 -0.105 0.000 2.235 348 I HA -0.088 4.082 4.170 -0.001 0.000 0.241 348 I C 1.147 177.126 176.117 -0.231 0.000 1.085 348 I CA 1.239 62.379 61.300 -0.268 0.000 1.378 348 I CB 0.118 37.717 38.000 -0.669 0.000 1.076 348 I HN 0.379 nan 8.210 nan 0.000 0.415 349 S N -1.200 114.330 115.700 -0.283 0.000 2.757 349 S HA 0.849 5.319 4.470 -0.001 0.000 0.285 349 S C -0.521 173.758 174.600 -0.534 0.000 1.196 349 S CA -0.166 57.831 58.200 -0.337 0.000 0.856 349 S CB 1.624 64.708 63.200 -0.193 0.000 1.212 349 S HN 0.375 nan 8.310 nan 0.000 0.516 350 G N -0.632 107.702 108.800 -0.778 0.000 2.368 350 G HA2 0.523 4.483 3.960 -0.001 0.000 0.293 350 G HA3 0.523 4.483 3.960 -0.001 0.000 0.293 350 G C -2.488 172.086 174.900 -0.542 0.000 1.467 350 G CA -0.819 43.797 45.100 -0.808 0.000 0.804 350 G HN 0.859 nan 8.290 nan 0.000 0.535 351 L N 0.629 121.868 121.223 0.026 0.000 2.385 351 L HA 0.607 4.946 4.340 -0.001 0.000 0.273 351 L C -0.095 176.780 176.870 0.008 0.000 0.990 351 L CA -0.886 53.966 54.840 0.020 0.000 0.821 351 L CB 2.392 44.425 42.059 -0.042 0.000 1.279 351 L HN 0.779 nan 8.230 nan 0.000 0.412 352 K N 2.203 122.547 120.400 -0.094 0.000 2.259 352 K HA 0.769 5.089 4.320 -0.001 0.000 0.252 352 K C -1.507 174.915 176.600 -0.297 0.000 0.936 352 K CA -0.578 55.640 56.287 -0.115 0.000 0.810 352 K CB 1.979 34.543 32.500 0.107 0.000 1.143 352 K HN 0.174 nan 8.250 nan 0.000 0.427 353 F N 0.979 121.100 119.950 0.285 0.000 2.546 353 F HA 0.396 4.923 4.527 -0.001 0.000 0.320 353 F C -0.089 175.660 175.800 -0.086 0.000 1.076 353 F CA -1.173 56.922 58.000 0.157 0.000 0.928 353 F CB 1.928 40.964 39.000 0.060 0.000 1.189 353 F HN 0.384 nan 8.300 nan 0.000 0.465 354 K N 1.482 121.688 120.400 -0.323 0.000 2.202 354 K HA 0.789 5.108 4.320 -0.001 0.000 0.264 354 K C -0.626 175.732 176.600 -0.403 0.000 1.010 354 K CA -0.641 55.253 56.287 -0.655 0.000 0.940 354 K CB 0.934 32.790 32.500 -1.074 0.000 0.983 354 K HN 0.698 nan 8.250 nan 0.000 0.475 355 A N 1.017 123.757 122.820 -0.133 0.000 2.566 355 A HA 0.758 5.078 4.320 -0.001 0.000 0.292 355 A C -0.878 176.824 177.584 0.196 0.000 1.112 355 A CA -0.613 51.476 52.037 0.086 0.000 0.707 355 A CB 2.405 21.413 19.000 0.012 0.000 1.302 355 A HN 0.672 nan 8.150 nan 0.000 0.409 356 T N -1.482 113.167 114.554 0.158 0.000 2.733 356 T HA 0.492 4.842 4.350 -0.001 0.000 0.312 356 T C 0.612 175.327 174.700 0.026 0.000 1.590 356 T CA 0.567 62.704 62.100 0.061 0.000 1.005 356 T CB 1.045 69.898 68.868 -0.026 0.000 1.528 356 T HN 1.503 nan 8.240 nan 0.000 0.496 357 T N -1.201 113.344 114.554 -0.014 0.000 3.014 357 T HA 0.282 4.632 4.350 -0.001 0.000 0.250 357 T C 1.706 176.376 174.700 -0.051 0.000 1.060 357 T CA 0.944 63.026 62.100 -0.031 0.000 1.040 357 T CB -0.010 68.823 68.868 -0.058 0.000 0.971 357 T HN 0.697 nan 8.240 nan 0.000 0.497 358 G N 0.839 109.594 108.800 -0.075 0.000 3.088 358 G HA2 0.305 4.265 3.960 -0.001 0.000 0.217 358 G HA3 0.305 4.265 3.960 -0.001 0.000 0.217 358 G C 1.204 176.062 174.900 -0.069 0.000 1.159 358 G CA -0.272 44.773 45.100 -0.092 0.000 0.760 358 G HN 0.455 nan 8.290 nan 0.000 0.550 359 L N -0.706 120.458 121.223 -0.097 0.000 2.079 359 L HA -0.028 4.312 4.340 -0.001 0.000 0.210 359 L C 1.942 178.704 176.870 -0.179 0.000 1.081 359 L CA 1.181 55.889 54.840 -0.220 0.000 0.752 359 L CB -0.249 41.589 42.059 -0.369 0.000 0.896 359 L HN 0.249 nan 8.230 nan 0.000 0.433 360 F N -1.889 118.214 119.950 0.254 0.000 2.695 360 F HA 0.097 4.624 4.527 -0.001 0.000 0.303 360 F C 2.133 178.165 175.800 0.387 0.000 1.091 360 F CA -0.216 58.012 58.000 0.381 0.000 1.300 360 F CB -0.097 39.055 39.000 0.252 0.000 1.071 360 F HN -0.194 nan 8.300 nan 0.000 0.578 361 K N 1.069 121.653 120.400 0.307 0.000 2.015 361 K HA -0.242 4.078 4.320 -0.001 0.000 0.220 361 K C 1.326 178.130 176.600 0.340 0.000 1.055 361 K CA 2.365 58.780 56.287 0.214 0.000 0.951 361 K CB -0.562 31.931 32.500 -0.012 0.000 0.725 361 K HN 0.209 nan 8.250 nan 0.000 0.449 362 D N -0.267 120.294 120.400 0.268 0.000 2.116 362 D HA -0.170 4.470 4.640 -0.001 0.000 0.193 362 D C 1.711 178.210 176.300 0.332 0.000 0.998 362 D CA 0.981 55.120 54.000 0.232 0.000 0.836 362 D CB -0.364 40.532 40.800 0.159 0.000 0.951 362 D HN 0.167 nan 8.370 nan 0.000 0.449 363 F N 0.954 121.119 119.950 0.358 0.000 2.051 363 F HA -0.107 4.419 4.527 -0.001 0.000 0.296 363 F C 2.157 178.255 175.800 0.496 0.000 1.122 363 F CA 1.263 59.553 58.000 0.484 0.000 1.201 363 F CB -0.288 39.121 39.000 0.682 0.000 0.978 363 F HN -0.105 nan 8.300 nan 0.000 0.472 364 I N 0.191 121.135 120.570 0.623 0.000 2.163 364 I HA -0.325 3.845 4.170 -0.001 0.000 0.243 364 I C 2.101 178.374 176.117 0.260 0.000 1.085 364 I CA 1.570 63.129 61.300 0.433 0.000 1.347 364 I CB -0.708 37.619 38.000 0.545 0.000 1.044 364 I HN 0.162 nan 8.210 nan 0.000 0.408 365 D N 1.057 121.639 120.400 0.304 0.000 2.106 365 D HA -0.227 4.412 4.640 -0.001 0.000 0.191 365 D C 2.125 178.471 176.300 0.077 0.000 0.997 365 D CA 1.233 55.346 54.000 0.188 0.000 0.834 365 D CB -0.310 40.601 40.800 0.186 0.000 0.956 365 D HN 0.176 nan 8.370 nan 0.000 0.448 366 K N -0.164 120.232 120.400 -0.006 0.000 2.020 366 K HA -0.177 4.143 4.320 -0.001 0.000 0.212 366 K C 2.238 178.654 176.600 -0.305 0.000 1.050 366 K CA 1.284 57.436 56.287 -0.225 0.000 0.929 366 K CB -0.412 31.855 32.500 -0.388 0.000 0.714 366 K HN 0.271 nan 8.250 nan 0.000 0.443 367 W N 0.287 121.509 121.300 -0.129 0.000 2.658 367 W HA 0.005 4.665 4.660 -0.001 0.000 0.263 367 W C 2.261 178.746 176.519 -0.057 0.000 1.274 367 W CA 0.566 57.832 57.345 -0.132 0.000 1.343 367 W CB -0.224 29.072 29.460 -0.275 0.000 1.106 367 W HN 0.077 nan 8.180 nan 0.000 0.615 368 T N -0.299 114.343 114.554 0.148 0.000 2.777 368 T HA -0.285 4.065 4.350 -0.001 0.000 0.266 368 T C 1.382 176.121 174.700 0.064 0.000 1.040 368 T CA 1.496 63.647 62.100 0.085 0.000 1.141 368 T CB -0.678 68.214 68.868 0.040 0.000 0.868 368 T HN 0.178 nan 8.240 nan 0.000 0.444 369 Y N 1.741 122.022 120.300 -0.032 0.000 2.145 369 Y HA -0.096 4.453 4.550 -0.001 0.000 0.286 369 Y C 2.016 177.885 175.900 -0.053 0.000 1.145 369 Y CA 0.966 59.037 58.100 -0.049 0.000 1.148 369 Y CB -0.530 37.887 38.460 -0.072 0.000 0.981 369 Y HN 0.153 nan 8.280 nan 0.000 0.507 370 I N 0.493 121.036 120.570 -0.046 0.000 2.264 370 I HA -0.332 3.837 4.170 -0.001 0.000 0.248 370 I C 2.628 178.690 176.117 -0.091 0.000 1.111 370 I CA 1.783 63.020 61.300 -0.105 0.000 1.382 370 I CB -0.465 37.498 38.000 -0.061 0.000 1.060 370 I HN 0.230 nan 8.210 nan 0.000 0.418 371 K N 0.899 121.287 120.400 -0.021 0.000 2.001 371 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 371 K C 2.116 178.660 176.600 -0.094 0.000 1.048 371 K CA 2.204 58.477 56.287 -0.023 0.000 0.932 371 K CB -0.163 32.349 32.500 0.020 0.000 0.715 371 K HN 0.409 nan 8.250 nan 0.000 0.437 372 T N -1.747 112.729 114.554 -0.130 0.000 3.023 372 T HA -0.063 4.287 4.350 -0.001 0.000 0.266 372 T C 1.845 176.421 174.700 -0.207 0.000 1.093 372 T CA 1.358 63.373 62.100 -0.141 0.000 1.129 372 T CB -0.390 68.411 68.868 -0.111 0.000 0.899 372 T HN 0.390 nan 8.240 nan 0.000 0.491 373 T N -1.227 113.125 114.554 -0.337 0.000 3.065 373 T HA 0.268 4.618 4.350 -0.001 0.000 0.252 373 T C 0.883 175.452 174.700 -0.218 0.000 1.099 373 T CA -0.080 61.804 62.100 -0.359 0.000 1.063 373 T CB 0.004 68.471 68.868 -0.669 0.000 0.948 373 T HN 0.331 nan 8.240 nan 0.000 0.506 374 S N 0.182 115.778 115.700 -0.174 0.000 2.578 374 S HA 0.619 5.089 4.470 -0.001 0.000 0.301 374 S C -1.179 173.360 174.600 -0.100 0.000 1.091 374 S CA -0.679 57.449 58.200 -0.120 0.000 1.032 374 S CB 1.763 64.903 63.200 -0.100 0.000 1.064 374 S HN 0.400 nan 8.310 nan 0.000 0.508 375 E N 0.615 120.763 120.200 -0.088 0.000 2.263 375 E HA 0.700 5.049 4.350 -0.001 0.000 0.264 375 E C 0.711 177.249 176.600 -0.104 0.000 0.923 375 E CA 0.332 56.681 56.400 -0.085 0.000 0.802 375 E CB 1.473 31.134 29.700 -0.066 0.000 1.228 375 E HN 0.978 nan 8.360 nan 0.000 0.417 376 G N 0.989 109.720 108.800 -0.116 0.000 2.566 376 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.280 376 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.280 376 G C 1.071 175.801 174.900 -0.283 0.000 1.225 376 G CA 0.718 45.730 45.100 -0.147 0.000 0.966 376 G HN 0.822 nan 8.290 nan 0.000 0.560 377 A N -0.742 121.876 122.820 -0.336 0.000 1.869 377 A HA -0.071 4.249 4.320 -0.001 0.000 0.218 377 A C 2.556 179.784 177.584 -0.592 0.000 1.203 377 A CA 3.447 55.036 52.037 -0.747 0.000 0.638 377 A CB -0.461 18.380 19.000 -0.264 0.000 0.831 377 A HN 1.681 nan 8.150 nan 0.000 0.450 378 I N 0.297 120.715 120.570 -0.253 0.000 2.361 378 I HA -0.218 3.952 4.170 -0.001 0.000 0.251 378 I C 2.115 178.168 176.117 -0.107 0.000 1.133 378 I CA 2.611 63.839 61.300 -0.121 0.000 1.413 378 I CB -0.703 37.276 38.000 -0.034 0.000 1.073 378 I HN 0.540 nan 8.210 nan 0.000 0.424 379 K N 0.730 121.039 120.400 -0.152 0.000 2.155 379 K HA -0.141 4.179 4.320 -0.001 0.000 0.203 379 K C 1.867 178.385 176.600 -0.137 0.000 1.052 379 K CA 1.144 57.365 56.287 -0.110 0.000 0.948 379 K CB -0.227 32.206 32.500 -0.112 0.000 0.728 379 K HN 0.243 nan 8.250 nan 0.000 0.448 380 Q N 0.973 120.607 119.800 -0.276 0.000 2.079 380 Q HA -0.054 4.285 4.340 -0.001 0.000 0.200 380 Q C 2.251 178.159 176.000 -0.153 0.000 0.974 380 Q CA 1.388 57.025 55.803 -0.278 0.000 0.840 380 Q CB -0.427 27.985 28.738 -0.543 0.000 0.898 380 Q HN 0.385 nan 8.270 nan 0.000 0.430 381 L N 0.267 121.381 121.223 -0.182 0.000 2.079 381 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 381 L C 2.335 179.151 176.870 -0.089 0.000 1.081 381 L CA 1.130 55.935 54.840 -0.058 0.000 0.752 381 L CB -0.542 41.508 42.059 -0.015 0.000 0.896 381 L HN 0.150 nan 8.230 nan 0.000 0.433 382 A N -0.307 122.514 122.820 0.002 0.000 1.929 382 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 382 A C 2.304 179.884 177.584 -0.007 0.000 1.176 382 A CA 1.206 53.300 52.037 0.093 0.000 0.628 382 A CB -0.229 18.960 19.000 0.316 0.000 0.816 382 A HN 0.278 nan 8.150 nan 0.000 0.444 383 K N -0.856 119.547 120.400 0.005 0.000 2.097 383 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 383 K C 1.830 178.455 176.600 0.041 0.000 1.049 383 K CA 1.197 57.502 56.287 0.030 0.000 0.933 383 K CB -0.334 32.187 32.500 0.035 0.000 0.717 383 K HN 0.352 nan 8.250 nan 0.000 0.442 384 L N 1.112 122.353 121.223 0.031 0.000 2.017 384 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 384 L C 2.242 179.087 176.870 -0.043 0.000 1.073 384 L CA 1.659 56.531 54.840 0.053 0.000 0.745 384 L CB -0.332 41.776 42.059 0.082 0.000 0.894 384 L HN 0.184 nan 8.230 nan 0.000 0.432 385 M N -1.362 118.107 119.600 -0.219 0.000 2.086 385 M HA -0.217 4.263 4.480 -0.001 0.000 0.261 385 M C 2.390 178.660 176.300 -0.051 0.000 1.067 385 M CA 1.751 56.851 55.300 -0.333 0.000 1.116 385 M CB -1.148 30.755 32.600 -1.162 0.000 1.348 385 M HN 0.259 nan 8.290 nan 0.000 0.407 386 L N 0.211 121.410 121.223 -0.039 0.000 2.046 386 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 386 L C 1.924 178.905 176.870 0.184 0.000 1.077 386 L CA 1.031 55.964 54.840 0.156 0.000 0.747 386 L CB -0.644 41.486 42.059 0.119 0.000 0.896 386 L HN 0.375 nan 8.230 nan 0.000 0.432 387 N N -1.326 117.454 118.700 0.132 0.000 2.412 387 N HA -0.015 4.725 4.740 -0.001 0.000 0.184 387 N C 1.354 176.956 175.510 0.153 0.000 1.101 387 N CA 0.484 53.631 53.050 0.162 0.000 0.881 387 N CB 0.496 39.074 38.487 0.152 0.000 0.969 387 N HN 0.128 nan 8.380 nan 0.000 0.459 388 S N 0.472 116.227 115.700 0.093 0.000 2.557 388 S HA 0.141 4.611 4.470 -0.001 0.000 0.223 388 S C 1.462 176.048 174.600 -0.023 0.000 0.969 388 S CA -0.340 57.874 58.200 0.022 0.000 0.927 388 S CB 0.464 63.660 63.200 -0.007 0.000 0.806 388 S HN 0.121 nan 8.310 nan 0.000 0.489 389 L N 1.690 122.929 121.223 0.027 0.000 2.130 389 L HA 0.144 4.483 4.340 -0.001 0.000 0.200 389 L C 2.054 178.904 176.870 -0.034 0.000 1.075 389 L CA 1.562 56.371 54.840 -0.052 0.000 0.768 389 L CB -1.202 40.789 42.059 -0.114 0.000 0.933 389 L HN 0.470 nan 8.230 nan 0.000 0.451 390 Y N -0.617 119.637 120.300 -0.077 0.000 2.193 390 Y HA -0.058 4.492 4.550 -0.001 0.000 0.285 390 Y C 2.063 177.988 175.900 0.042 0.000 1.166 390 Y CA 1.489 59.565 58.100 -0.040 0.000 1.181 390 Y CB -1.541 36.818 38.460 -0.168 0.000 0.976 390 Y HN 0.111 nan 8.280 nan 0.000 0.520 391 G N 1.351 109.532 108.800 -1.032 0.000 2.442 391 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.219 391 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.219 391 G C 1.627 176.316 174.900 -0.352 0.000 1.141 391 G CA 0.890 45.499 45.100 -0.817 0.000 0.763 391 G HN 0.301 nan 8.290 nan 0.000 0.554 392 K N 0.009 120.239 120.400 -0.283 0.000 2.280 392 K HA 0.009 4.329 4.320 -0.001 0.000 0.202 392 K C 2.028 178.454 176.600 -0.291 0.000 1.047 392 K CA 0.442 56.563 56.287 -0.276 0.000 0.942 392 K CB -0.409 31.899 32.500 -0.319 0.000 0.739 392 K HN 0.448 nan 8.250 nan 0.000 0.457 393 F N 1.054 120.892 119.950 -0.186 0.000 2.113 393 F HA -0.136 4.391 4.527 -0.001 0.000 0.297 393 F C 2.223 177.905 175.800 -0.197 0.000 1.103 393 F CA 1.302 59.213 58.000 -0.148 0.000 1.248 393 F CB -0.309 38.609 39.000 -0.137 0.000 0.999 393 F HN -0.035 nan 8.300 nan 0.000 0.475 394 A N -0.768 121.972 122.820 -0.133 0.000 2.278 394 A HA 0.097 4.417 4.320 -0.001 0.000 0.212 394 A C 1.110 178.531 177.584 -0.273 0.000 1.213 394 A CA 0.130 51.940 52.037 -0.377 0.000 0.840 394 A CB -0.817 17.609 19.000 -0.957 0.000 0.866 394 A HN 0.144 nan 8.150 nan 0.000 0.489 395 S N 0.482 116.076 115.700 -0.177 0.000 2.715 395 S HA -0.142 4.327 4.470 -0.001 0.000 0.318 395 S C 0.219 174.751 174.600 -0.113 0.000 1.242 395 S CA 0.010 58.130 58.200 -0.132 0.000 1.044 395 S CB -0.418 62.706 63.200 -0.127 0.000 0.760 395 S HN 0.659 nan 8.310 nan 0.000 0.501 396 N N 4.594 123.243 118.700 -0.085 0.000 2.470 396 N HA 0.306 5.046 4.740 -0.001 0.000 0.268 396 N C -1.513 173.959 175.510 -0.064 0.000 1.136 396 N CA -1.777 51.229 53.050 -0.072 0.000 0.961 396 N CB 1.004 39.464 38.487 -0.046 0.000 1.067 396 N HN 0.407 nan 8.380 nan 0.000 0.468 397 P HA -0.034 nan 4.420 nan 0.000 0.236 397 P C -0.538 176.739 177.300 -0.039 0.000 1.177 397 P CA 0.582 63.653 63.100 -0.048 0.000 0.773 397 P CB 0.100 31.773 31.700 -0.045 0.000 0.878 398 D N 1.285 121.662 120.400 -0.039 0.000 2.402 398 D HA 0.067 4.706 4.640 -0.001 0.000 0.235 398 D C 0.636 176.919 176.300 -0.028 0.000 1.226 398 D CA -0.313 53.669 54.000 -0.029 0.000 0.918 398 D CB 0.213 40.997 40.800 -0.026 0.000 1.043 398 D HN -0.091 nan 8.370 nan 0.000 0.506 399 V N 1.679 121.577 119.914 -0.027 0.000 2.993 399 V HA 0.318 4.437 4.120 -0.001 0.000 0.377 399 V C 0.536 176.620 176.094 -0.016 0.000 1.318 399 V CA -0.651 61.630 62.300 -0.030 0.000 1.312 399 V CB -0.596 31.199 31.823 -0.046 0.000 1.342 399 V HN 0.308 nan 8.190 nan 0.000 0.544 400 T N 2.243 116.791 114.554 -0.010 0.000 2.946 400 T HA 0.496 4.845 4.350 -0.001 0.000 0.311 400 T C 0.676 175.373 174.700 -0.004 0.000 1.063 400 T CA 1.014 63.111 62.100 -0.005 0.000 1.139 400 T CB 1.021 69.885 68.868 -0.007 0.000 0.994 400 T HN 0.859 nan 8.240 nan 0.000 0.547 401 G N 1.320 110.117 108.800 -0.004 0.000 2.714 401 G HA2 0.611 4.570 3.960 -0.001 0.000 0.292 401 G HA3 0.611 4.570 3.960 -0.001 0.000 0.292 401 G C -1.224 173.659 174.900 -0.030 0.000 1.308 401 G CA -0.937 44.159 45.100 -0.008 0.000 0.964 401 G HN 0.554 nan 8.290 nan 0.000 0.484 402 K N 0.433 120.812 120.400 -0.035 0.000 2.240 402 K HA 0.453 4.772 4.320 -0.001 0.000 0.271 402 K C -0.772 175.796 176.600 -0.053 0.000 1.018 402 K CA -0.454 55.825 56.287 -0.014 0.000 0.874 402 K CB 2.138 34.639 32.500 0.001 0.000 1.098 402 K HN 0.155 nan 8.250 nan 0.000 0.458 403 V N 6.068 125.874 119.914 -0.180 0.000 2.432 403 V HA 0.224 4.344 4.120 -0.001 0.000 0.275 403 V C -1.947 174.016 176.094 -0.219 0.000 1.043 403 V CA -1.818 60.188 62.300 -0.490 0.000 0.925 403 V CB 1.093 32.320 31.823 -0.993 0.000 0.985 403 V HN 0.686 nan 8.190 nan 0.000 0.466 404 P HA 0.469 nan 4.420 nan 0.000 0.286 404 P C -1.625 175.625 177.300 -0.084 0.000 1.261 404 P CA -0.277 62.628 63.100 -0.325 0.000 0.821 404 P CB 1.085 32.650 31.700 -0.225 0.000 1.013 405 Y N -0.719 119.386 120.300 -0.324 0.000 2.655 405 Y HA 0.574 5.123 4.550 -0.001 0.000 0.336 405 Y C -1.357 174.458 175.900 -0.143 0.000 1.154 405 Y CA -1.618 56.391 58.100 -0.151 0.000 1.055 405 Y CB 0.930 39.314 38.460 -0.127 0.000 1.295 405 Y HN 0.063 nan 8.280 nan 0.000 0.465 406 L N 3.923 125.157 121.223 0.019 0.000 2.283 406 L HA 0.336 4.675 4.340 -0.001 0.000 0.287 406 L C -0.043 176.817 176.870 -0.017 0.000 1.073 406 L CA -0.358 54.444 54.840 -0.063 0.000 0.822 406 L CB 0.790 42.853 42.059 0.006 0.000 1.186 406 L HN 0.721 nan 8.230 nan 0.000 0.436 407 K N 2.370 122.669 120.400 -0.168 0.000 2.188 407 K HA -0.019 4.300 4.320 -0.001 0.000 0.246 407 K C 0.933 177.537 176.600 0.006 0.000 1.026 407 K CA -0.191 56.060 56.287 -0.061 0.000 0.871 407 K CB 0.671 33.093 32.500 -0.130 0.000 1.042 407 K HN 0.528 nan 8.250 nan 0.000 0.509 408 E N 0.845 121.064 120.200 0.030 0.000 2.038 408 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 408 E C 0.368 176.970 176.600 0.002 0.000 1.000 408 E CA 1.183 57.597 56.400 0.022 0.000 0.803 408 E CB -0.201 29.516 29.700 0.027 0.000 0.750 408 E HN 0.541 nan 8.360 nan 0.000 0.448 409 N N 0.386 119.082 118.700 -0.007 0.000 2.479 409 N HA -0.015 4.724 4.740 -0.001 0.000 0.257 409 N C 0.560 176.052 175.510 -0.031 0.000 1.232 409 N CA 0.524 53.565 53.050 -0.016 0.000 0.920 409 N CB 0.633 39.110 38.487 -0.017 0.000 1.105 409 N HN 0.033 nan 8.380 nan 0.000 0.444 410 G N -0.756 108.025 108.800 -0.031 0.000 3.302 410 G HA2 0.316 4.275 3.960 -0.001 0.000 0.220 410 G HA3 0.316 4.275 3.960 -0.001 0.000 0.220 410 G C 0.270 175.129 174.900 -0.069 0.000 1.297 410 G CA 0.153 45.228 45.100 -0.042 0.000 1.213 410 G HN 0.934 nan 8.290 nan 0.000 0.508 411 A N -0.347 122.422 122.820 -0.086 0.000 2.264 411 A HA 0.709 5.029 4.320 -0.001 0.000 0.304 411 A C -0.385 177.091 177.584 -0.180 0.000 1.100 411 A CA -0.688 51.279 52.037 -0.117 0.000 0.839 411 A CB 1.078 20.022 19.000 -0.094 0.000 1.121 411 A HN 0.399 nan 8.150 nan 0.000 0.496 412 L N 1.498 122.600 121.223 -0.201 0.000 2.281 412 L HA 0.605 4.945 4.340 -0.001 0.000 0.285 412 L C 0.567 177.175 176.870 -0.436 0.000 1.074 412 L CA 0.599 55.246 54.840 -0.321 0.000 0.817 412 L CB 0.623 42.542 42.059 -0.232 0.000 1.168 412 L HN 0.754 nan 8.230 nan 0.000 0.434 413 G N 3.448 111.776 108.800 -0.788 0.000 2.597 413 G HA2 0.676 4.635 3.960 -0.001 0.000 0.317 413 G HA3 0.676 4.635 3.960 -0.001 0.000 0.317 413 G C -1.614 172.648 174.900 -1.062 0.000 1.230 413 G CA -0.446 44.154 45.100 -0.833 0.000 0.996 413 G HN 0.385 nan 8.290 nan 0.000 0.490 414 F N -0.536 119.296 119.950 -0.196 0.000 2.573 414 F HA 0.493 5.020 4.527 -0.001 0.000 0.316 414 F C 0.343 176.261 175.800 0.196 0.000 1.148 414 F CA -0.915 57.113 58.000 0.047 0.000 0.940 414 F CB 2.356 41.360 39.000 0.006 0.000 1.214 414 F HN 0.578 nan 8.300 nan 0.000 0.448 415 R N 2.074 122.776 120.500 0.336 0.000 2.664 415 R HA 0.795 5.135 4.340 -0.001 0.000 0.286 415 R C -1.363 174.956 176.300 0.031 0.000 0.967 415 R CA -1.068 55.114 56.100 0.137 0.000 0.933 415 R CB 1.923 32.198 30.300 -0.041 0.000 1.146 415 R HN 0.652 nan 8.270 nan 0.000 0.468 416 L N 2.320 123.549 121.223 0.010 0.000 2.410 416 L HA 0.290 4.630 4.340 -0.001 0.000 0.273 416 L C 0.451 177.283 176.870 -0.063 0.000 1.152 416 L CA 0.622 55.451 54.840 -0.018 0.000 0.855 416 L CB 0.989 43.045 42.059 -0.005 0.000 1.129 416 L HN 0.919 nan 8.230 nan 0.000 0.463 417 G N 3.758 112.511 108.800 -0.078 0.000 2.508 417 G HA2 0.204 4.164 3.960 -0.001 0.000 0.278 417 G HA3 0.204 4.164 3.960 -0.001 0.000 0.278 417 G C -0.587 174.287 174.900 -0.044 0.000 1.389 417 G CA -0.683 44.360 45.100 -0.095 0.000 1.050 417 G HN 0.690 nan 8.290 nan 0.000 0.522 418 E N 0.829 121.017 120.200 -0.021 0.000 2.442 418 E HA 0.014 4.364 4.350 -0.001 0.000 0.262 418 E C -0.220 176.381 176.600 0.001 0.000 1.004 418 E CA 0.085 56.484 56.400 -0.002 0.000 0.928 418 E CB 0.661 30.374 29.700 0.021 0.000 0.937 418 E HN 0.267 nan 8.360 nan 0.000 0.446 419 E N 3.028 123.227 120.200 -0.001 0.000 2.498 419 E HA -0.048 4.302 4.350 -0.001 0.000 0.252 419 E C -0.481 176.120 176.600 0.003 0.000 1.025 419 E CA 0.900 57.299 56.400 -0.001 0.000 0.938 419 E CB 0.294 29.993 29.700 -0.002 0.000 0.947 419 E HN 0.379 nan 8.360 nan 0.000 0.478 420 E N 1.421 121.622 120.200 0.002 0.000 2.248 420 E HA 0.337 4.687 4.350 -0.001 0.000 0.267 420 E C -0.754 175.843 176.600 -0.005 0.000 0.877 420 E CA -0.519 55.883 56.400 0.003 0.000 0.759 420 E CB 2.139 31.845 29.700 0.010 0.000 1.182 420 E HN 0.175 nan 8.360 nan 0.000 0.418 421 T N 1.870 116.422 114.554 -0.005 0.000 2.918 421 T HA 0.410 4.760 4.350 -0.001 0.000 0.286 421 T C -0.826 173.868 174.700 -0.010 0.000 1.026 421 T CA -0.579 61.516 62.100 -0.010 0.000 1.031 421 T CB 1.326 70.190 68.868 -0.008 0.000 1.046 421 T HN 0.264 nan 8.240 nan 0.000 0.479 422 K N 1.392 121.783 120.400 -0.016 0.000 2.400 422 K HA 0.456 4.776 4.320 -0.001 0.000 0.246 422 K C -1.198 175.397 176.600 -0.009 0.000 0.995 422 K CA -0.774 55.504 56.287 -0.015 0.000 0.840 422 K CB 1.427 33.909 32.500 -0.029 0.000 1.293 422 K HN 0.434 nan 8.250 nan 0.000 0.445 423 D N 2.536 122.937 120.400 0.002 0.000 2.341 423 D HA 0.252 4.891 4.640 -0.001 0.000 0.245 423 D C -2.292 174.017 176.300 0.015 0.000 1.106 423 D CA -1.301 52.710 54.000 0.018 0.000 0.905 423 D CB 1.141 41.965 40.800 0.040 0.000 1.202 423 D HN 0.259 nan 8.370 nan 0.000 0.426 424 P HA -0.001 nan 4.420 nan 0.000 0.269 424 P C 0.608 177.952 177.300 0.073 0.000 1.209 424 P CA -0.323 62.788 63.100 0.017 0.000 0.776 424 P CB 0.843 32.549 31.700 0.010 0.000 0.876 425 V N 1.749 121.700 119.914 0.061 0.000 2.355 425 V HA -0.043 4.077 4.120 -0.001 0.000 0.224 425 V C 0.242 176.505 176.094 0.282 0.000 1.073 425 V CA 1.234 63.616 62.300 0.138 0.000 1.059 425 V CB -0.760 31.067 31.823 0.007 0.000 0.678 425 V HN 0.497 nan 8.190 nan 0.000 0.479 426 Y N -0.413 119.940 120.300 0.088 0.000 2.472 426 Y HA 0.270 4.819 4.550 -0.001 0.000 0.324 426 Y C 1.012 176.945 175.900 0.055 0.000 1.160 426 Y CA -0.401 57.769 58.100 0.116 0.000 1.381 426 Y CB 0.676 39.227 38.460 0.152 0.000 1.125 426 Y HN 0.183 nan 8.280 nan 0.000 0.541 427 T N 3.330 117.756 114.554 -0.214 0.000 2.759 427 T HA -0.101 4.248 4.350 -0.001 0.000 0.269 427 T C -0.981 173.518 174.700 -0.334 0.000 1.042 427 T CA 1.822 63.743 62.100 -0.299 0.000 1.140 427 T CB -0.571 68.109 68.868 -0.313 0.000 0.864 427 T HN 0.405 nan 8.240 nan 0.000 0.455 428 P HA -0.121 nan 4.420 nan 0.000 0.217 428 P C 1.576 178.804 177.300 -0.118 0.000 1.151 428 P CA 0.974 63.801 63.100 -0.455 0.000 0.849 428 P CB -0.107 30.992 31.700 -1.001 0.000 0.787 429 M N -0.276 119.302 119.600 -0.037 0.000 2.086 429 M HA -0.037 4.443 4.480 -0.001 0.000 0.261 429 M C 2.012 178.348 176.300 0.060 0.000 1.067 429 M CA 2.265 57.604 55.300 0.064 0.000 1.116 429 M CB -1.615 30.893 32.600 -0.154 0.000 1.348 429 M HN -0.101 nan 8.290 nan 0.000 0.407 430 G N -0.918 107.880 108.800 -0.003 0.000 2.418 430 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.217 430 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.217 430 G C 1.467 176.528 174.900 0.268 0.000 1.158 430 G CA 1.118 46.262 45.100 0.075 0.000 0.771 430 G HN 0.412 nan 8.290 nan 0.000 0.545 431 V N 0.164 120.155 119.914 0.128 0.000 2.282 431 V HA -0.176 3.943 4.120 -0.001 0.000 0.249 431 V C 2.484 178.536 176.094 -0.071 0.000 1.057 431 V CA 1.843 64.193 62.300 0.084 0.000 1.032 431 V CB -0.549 31.170 31.823 -0.174 0.000 0.645 431 V HN 0.378 nan 8.190 nan 0.000 0.447 432 F N -1.109 118.869 119.950 0.047 0.000 2.416 432 F HA 0.083 4.610 4.527 -0.001 0.000 0.296 432 F C 2.033 177.943 175.800 0.183 0.000 1.099 432 F CA 0.861 58.886 58.000 0.042 0.000 1.427 432 F CB -0.247 38.778 39.000 0.041 0.000 1.079 432 F HN 0.065 nan 8.300 nan 0.000 0.536 433 I N -0.123 120.653 120.570 0.344 0.000 2.133 433 I HA -0.286 3.883 4.170 -0.001 0.000 0.238 433 I C 2.676 178.980 176.117 0.311 0.000 1.074 433 I CA 1.894 63.378 61.300 0.306 0.000 1.342 433 I CB -0.851 37.266 38.000 0.194 0.000 1.053 433 I HN 0.176 nan 8.210 nan 0.000 0.404 434 T N -0.388 114.346 114.554 0.299 0.000 2.759 434 T HA -0.152 4.198 4.350 -0.001 0.000 0.269 434 T C 1.948 176.745 174.700 0.163 0.000 1.042 434 T CA 1.077 63.346 62.100 0.281 0.000 1.140 434 T CB -0.586 68.402 68.868 0.201 0.000 0.864 434 T HN 0.354 nan 8.240 nan 0.000 0.455 435 A N 0.917 123.785 122.820 0.080 0.000 1.845 435 A HA 0.009 4.329 4.320 -0.001 0.000 0.215 435 A C 2.165 179.768 177.584 0.031 0.000 1.195 435 A CA 1.360 53.367 52.037 -0.049 0.000 0.616 435 A CB -1.502 17.342 19.000 -0.260 0.000 0.832 435 A HN 0.729 nan 8.150 nan 0.000 0.443 436 W N -0.310 121.045 121.300 0.092 0.000 2.342 436 W HA -0.103 4.556 4.660 -0.001 0.000 0.297 436 W C 2.757 179.327 176.519 0.084 0.000 1.213 436 W CA 1.110 58.515 57.345 0.100 0.000 1.251 436 W CB -0.021 29.493 29.460 0.091 0.000 1.136 436 W HN 0.457 nan 8.180 nan 0.000 0.526 437 A N 0.712 123.689 122.820 0.263 0.000 1.865 437 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 437 A C 1.906 179.527 177.584 0.061 0.000 1.191 437 A CA 1.962 54.028 52.037 0.049 0.000 0.623 437 A CB -0.856 18.076 19.000 -0.114 0.000 0.826 437 A HN 0.303 nan 8.150 nan 0.000 0.444 438 R N -2.263 118.283 120.500 0.077 0.000 2.091 438 R HA -0.181 4.159 4.340 -0.001 0.000 0.238 438 R C 2.194 178.473 176.300 -0.036 0.000 1.136 438 R CA 1.754 57.855 56.100 0.002 0.000 0.959 438 R CB -0.628 29.658 30.300 -0.024 0.000 0.856 438 R HN 0.707 nan 8.270 nan 0.000 0.437 439 Y N 1.907 122.180 120.300 -0.045 0.000 2.151 439 Y HA -0.276 4.274 4.550 -0.001 0.000 0.284 439 Y C 2.224 178.155 175.900 0.052 0.000 1.166 439 Y CA 2.086 60.180 58.100 -0.010 0.000 1.163 439 Y CB -0.415 38.115 38.460 0.117 0.000 0.974 439 Y HN -0.022 nan 8.280 nan 0.000 0.511 440 T N -0.743 113.906 114.554 0.159 0.000 2.684 440 T HA -0.200 4.150 4.350 -0.001 0.000 0.267 440 T C 1.759 176.535 174.700 0.126 0.000 1.036 440 T CA 2.167 64.323 62.100 0.093 0.000 1.148 440 T CB -0.743 68.157 68.868 0.054 0.000 0.863 440 T HN 0.403 nan 8.240 nan 0.000 0.436 441 T N 1.883 116.500 114.554 0.106 0.000 2.701 441 T HA 0.073 4.423 4.350 -0.001 0.000 0.263 441 T C 2.055 176.745 174.700 -0.016 0.000 1.040 441 T CA 0.906 63.137 62.100 0.220 0.000 1.147 441 T CB -0.414 68.560 68.868 0.178 0.000 0.865 441 T HN 0.262 nan 8.240 nan 0.000 0.426 442 I N 1.775 122.174 120.570 -0.285 0.000 2.179 442 I HA -0.190 3.979 4.170 -0.001 0.000 0.242 442 I C 2.934 178.856 176.117 -0.326 0.000 1.088 442 I CA 1.523 62.527 61.300 -0.493 0.000 1.357 442 I CB -0.659 36.872 38.000 -0.781 0.000 1.051 442 I HN 0.405 nan 8.210 nan 0.000 0.409 443 T N -0.619 113.724 114.554 -0.352 0.000 2.746 443 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 443 T C 2.025 176.595 174.700 -0.215 0.000 1.039 443 T CA 1.028 62.942 62.100 -0.310 0.000 1.142 443 T CB -0.695 67.855 68.868 -0.530 0.000 0.866 443 T HN 0.341 nan 8.240 nan 0.000 0.444 444 A N 2.366 125.076 122.820 -0.183 0.000 1.865 444 A HA 0.218 4.538 4.320 -0.001 0.000 0.217 444 A C 2.905 180.298 177.584 -0.318 0.000 1.191 444 A CA 2.320 54.185 52.037 -0.288 0.000 0.623 444 A CB -1.586 17.153 19.000 -0.435 0.000 0.826 444 A HN 0.777 nan 8.150 nan 0.000 0.444 445 A N -0.972 121.706 122.820 -0.237 0.000 1.884 445 A HA -0.301 4.019 4.320 -0.001 0.000 0.219 445 A C 2.180 179.712 177.584 -0.086 0.000 1.197 445 A CA 2.501 54.456 52.037 -0.136 0.000 0.637 445 A CB -0.660 18.314 19.000 -0.043 0.000 0.827 445 A HN 0.573 nan 8.150 nan 0.000 0.450 446 Q N -0.313 119.425 119.800 -0.104 0.000 2.124 446 Q HA 0.008 4.348 4.340 -0.001 0.000 0.202 446 Q C 1.980 177.893 176.000 -0.146 0.000 0.977 446 Q CA 2.018 57.754 55.803 -0.112 0.000 0.850 446 Q CB -0.685 27.968 28.738 -0.142 0.000 0.901 446 Q HN 0.579 nan 8.270 nan 0.000 0.429 447 A N -0.914 121.810 122.820 -0.160 0.000 2.024 447 A HA -0.157 4.162 4.320 -0.001 0.000 0.220 447 A C 1.655 179.159 177.584 -0.134 0.000 1.164 447 A CA 1.472 53.414 52.037 -0.158 0.000 0.643 447 A CB -0.570 18.324 19.000 -0.176 0.000 0.806 447 A HN 0.519 nan 8.150 nan 0.000 0.451 448 C N -1.460 117.763 119.300 -0.128 0.000 2.470 448 C HA 0.337 4.797 4.460 -0.001 0.000 0.311 448 C C 1.516 176.500 174.990 -0.010 0.000 1.387 448 C CA -0.841 58.116 59.018 -0.101 0.000 1.783 448 C CB -2.458 25.177 27.740 -0.175 0.000 2.416 448 C HN 0.634 nan 8.230 nan 0.000 0.558 449 Y N 3.827 124.056 120.300 -0.118 0.000 2.069 449 Y HA -0.277 4.273 4.550 -0.001 0.000 0.278 449 Y C 2.234 178.134 175.900 -0.000 0.000 1.175 449 Y CA 2.634 60.693 58.100 -0.068 0.000 1.134 449 Y CB -0.149 38.221 38.460 -0.150 0.000 0.965 449 Y HN 0.524 nan 8.280 nan 0.000 0.498 450 D N -0.640 119.760 120.400 -0.000 0.000 2.311 450 D HA -0.187 4.453 4.640 -0.001 0.000 0.212 450 D C 1.587 177.865 176.300 -0.037 0.000 0.972 450 D CA 1.416 55.389 54.000 -0.045 0.000 0.887 450 D CB -0.490 40.314 40.800 0.007 0.000 0.915 450 D HN 0.460 nan 8.370 nan 0.000 0.497 451 R N -0.920 119.555 120.500 -0.043 0.000 2.373 451 R HA 0.242 4.581 4.340 -0.001 0.000 0.221 451 R C 0.427 176.679 176.300 -0.081 0.000 0.893 451 R CA -0.768 55.309 56.100 -0.039 0.000 1.049 451 R CB 0.462 30.727 30.300 -0.059 0.000 1.119 451 R HN 0.078 nan 8.270 nan 0.000 0.535 452 I N 1.377 121.909 120.570 -0.064 0.000 2.775 452 I HA -0.097 4.073 4.170 -0.001 0.000 0.290 452 I C 0.900 176.922 176.117 -0.160 0.000 1.203 452 I CA 0.514 61.790 61.300 -0.041 0.000 1.433 452 I CB 0.550 38.623 38.000 0.122 0.000 1.354 452 I HN 0.069 nan 8.210 nan 0.000 0.579 453 I N 6.296 126.693 120.570 -0.288 0.000 3.673 453 I HA 0.182 4.351 4.170 -0.001 0.000 0.281 453 I C -0.512 175.351 176.117 -0.424 0.000 1.182 453 I CA -0.206 60.729 61.300 -0.608 0.000 1.391 453 I CB 0.133 37.651 38.000 -0.802 0.000 1.383 453 I HN 0.558 nan 8.210 nan 0.000 0.456 454 Y N 0.069 120.120 120.300 -0.414 0.000 2.641 454 Y HA 0.557 5.107 4.550 -0.001 0.000 0.333 454 Y C -1.615 174.192 175.900 -0.156 0.000 1.174 454 Y CA -1.420 56.415 58.100 -0.442 0.000 1.057 454 Y CB 1.771 39.738 38.460 -0.822 0.000 1.322 454 Y HN -0.040 nan 8.280 nan 0.000 0.457 455 C N 2.277 121.075 119.300 -0.836 0.000 3.090 455 C HA 0.668 5.127 4.460 -0.001 0.000 0.305 455 C C -1.692 172.872 174.990 -0.709 0.000 1.292 455 C CA -0.653 58.115 59.018 -0.417 0.000 1.482 455 C CB 2.052 29.847 27.740 0.092 0.000 1.897 455 C HN 0.781 nan 8.230 nan 0.000 0.469 456 D N 0.314 120.624 120.400 -0.150 0.000 2.362 456 D HA 0.334 4.974 4.640 -0.001 0.000 0.232 456 D C 0.509 176.891 176.300 0.138 0.000 1.329 456 D CA 0.620 54.608 54.000 -0.020 0.000 0.944 456 D CB 0.560 41.431 40.800 0.120 0.000 1.471 456 D HN 0.831 nan 8.370 nan 0.000 0.533 457 T N 1.509 116.150 114.554 0.145 0.000 13.302 457 T HA -0.329 4.020 4.350 -0.001 0.000 0.419 457 T C 0.703 175.462 174.700 0.097 0.000 1.442 457 T CA 1.904 64.086 62.100 0.137 0.000 2.360 457 T CB -1.137 67.815 68.868 0.140 0.000 2.805 457 T HN 0.522 nan 8.240 nan 0.000 0.605 458 D N 2.114 122.581 120.400 0.110 0.000 2.535 458 D HA 0.394 5.033 4.640 -0.001 0.000 0.229 458 D C 0.065 176.529 176.300 0.274 0.000 1.238 458 D CA 0.384 54.417 54.000 0.056 0.000 0.824 458 D CB 0.079 40.836 40.800 -0.071 0.000 1.045 458 D HN 0.796 nan 8.370 nan 0.000 0.500 459 S N 0.305 116.249 115.700 0.407 0.000 2.538 459 S HA 0.717 5.187 4.470 -0.001 0.000 0.288 459 S C -0.178 174.734 174.600 0.521 0.000 1.108 459 S CA -1.028 57.501 58.200 0.548 0.000 0.971 459 S CB 1.371 64.890 63.200 0.532 0.000 1.041 459 S HN 0.312 nan 8.310 nan 0.000 0.483 460 I N -0.048 120.807 120.570 0.475 0.000 2.433 460 I HA 0.562 4.732 4.170 -0.001 0.000 0.292 460 I C -0.613 175.761 176.117 0.427 0.000 1.001 460 I CA -0.858 60.611 61.300 0.281 0.000 1.119 460 I CB 1.330 39.259 38.000 -0.118 0.000 1.289 460 I HN 0.685 nan 8.210 nan 0.000 0.438 461 H N 6.531 125.684 119.070 0.138 0.000 2.551 461 H HA 0.581 5.137 4.556 -0.001 0.000 0.321 461 H C -0.792 174.534 175.328 -0.003 0.000 1.028 461 H CA -0.767 55.365 56.048 0.139 0.000 1.215 461 H CB 1.968 31.806 29.762 0.126 0.000 1.414 461 H HN 0.422 nan 8.280 nan 0.000 0.480 462 L N 2.030 123.313 121.223 0.101 0.000 2.313 462 L HA 0.366 4.706 4.340 -0.001 0.000 0.268 462 L C 0.821 177.627 176.870 -0.106 0.000 1.010 462 L CA -0.978 53.839 54.840 -0.038 0.000 0.814 462 L CB 1.919 43.968 42.059 -0.016 0.000 1.304 462 L HN 0.595 nan 8.230 nan 0.000 0.441 463 T N -1.500 112.964 114.554 -0.150 0.000 2.922 463 T HA 0.741 5.091 4.350 -0.001 0.000 0.285 463 T C 0.239 174.883 174.700 -0.093 0.000 1.005 463 T CA 0.081 62.107 62.100 -0.123 0.000 1.061 463 T CB 1.653 70.480 68.868 -0.069 0.000 1.007 463 T HN 1.125 nan 8.240 nan 0.000 0.502 464 G N 0.889 109.632 108.800 -0.096 0.000 2.610 464 G HA2 0.117 4.076 3.960 -0.001 0.000 0.304 464 G HA3 0.117 4.076 3.960 -0.001 0.000 0.304 464 G C 0.247 175.081 174.900 -0.111 0.000 1.309 464 G CA 0.396 45.452 45.100 -0.074 0.000 0.906 464 G HN 1.962 nan 8.290 nan 0.000 0.521 465 T N -3.352 111.158 114.554 -0.074 0.000 3.262 465 T HA 0.606 4.956 4.350 -0.001 0.000 0.300 465 T C -0.047 174.614 174.700 -0.064 0.000 0.959 465 T CA 0.899 62.956 62.100 -0.073 0.000 0.936 465 T CB 0.712 69.558 68.868 -0.038 0.000 1.169 465 T HN 0.858 nan 8.240 nan 0.000 0.532 466 E N 0.518 120.685 120.200 -0.054 0.000 2.422 466 E HA 0.431 4.781 4.350 -0.001 0.000 0.289 466 E C -1.811 174.775 176.600 -0.024 0.000 0.985 466 E CA -0.424 55.955 56.400 -0.035 0.000 0.812 466 E CB 2.452 32.139 29.700 -0.020 0.000 1.226 466 E HN 0.334 nan 8.360 nan 0.000 0.419 467 I N 3.362 123.925 120.570 -0.012 0.000 2.468 467 I HA 0.236 4.405 4.170 -0.001 0.000 0.285 467 I C -2.381 173.716 176.117 -0.035 0.000 1.039 467 I CA -2.179 59.136 61.300 0.024 0.000 1.074 467 I CB 2.341 40.378 38.000 0.061 0.000 1.228 467 I HN 0.061 nan 8.210 nan 0.000 0.436 468 P HA -0.010 nan 4.420 nan 0.000 0.256 468 P C 0.143 177.377 177.300 -0.110 0.000 1.173 468 P CA 0.176 63.194 63.100 -0.136 0.000 0.768 468 P CB 0.520 32.081 31.700 -0.231 0.000 0.758 469 D N 2.278 122.637 120.400 -0.069 0.000 2.178 469 D HA -0.112 4.527 4.640 -0.001 0.000 0.201 469 D C 1.781 178.045 176.300 -0.060 0.000 0.980 469 D CA 1.036 55.007 54.000 -0.047 0.000 0.842 469 D CB 0.017 40.799 40.800 -0.031 0.000 0.948 469 D HN 0.101 nan 8.370 nan 0.000 0.472 470 V N 1.324 121.189 119.914 -0.082 0.000 2.453 470 V HA -0.193 3.927 4.120 -0.001 0.000 0.252 470 V C 2.122 178.150 176.094 -0.110 0.000 1.068 470 V CA 1.031 63.276 62.300 -0.092 0.000 1.070 470 V CB -0.046 31.710 31.823 -0.112 0.000 0.664 470 V HN 0.269 nan 8.190 nan 0.000 0.461 471 I N -0.456 120.023 120.570 -0.150 0.000 3.941 471 I HA 0.128 4.297 4.170 -0.001 0.000 0.335 471 I C 1.892 177.952 176.117 -0.094 0.000 1.402 471 I CA 0.309 61.497 61.300 -0.187 0.000 1.112 471 I CB -0.185 37.581 38.000 -0.389 0.000 1.043 471 I HN 0.280 nan 8.210 nan 0.000 0.395 472 K N 0.722 121.098 120.400 -0.040 0.000 2.148 472 K HA -0.143 4.177 4.320 -0.001 0.000 0.204 472 K C 0.946 177.594 176.600 0.081 0.000 1.050 472 K CA 1.304 57.603 56.287 0.021 0.000 0.942 472 K CB 0.241 32.751 32.500 0.016 0.000 0.724 472 K HN 0.303 nan 8.250 nan 0.000 0.446 473 D N 0.438 120.883 120.400 0.075 0.000 2.340 473 D HA -0.018 4.621 4.640 -0.001 0.000 0.220 473 D C 1.254 177.664 176.300 0.185 0.000 1.039 473 D CA 0.586 54.662 54.000 0.126 0.000 0.866 473 D CB 0.286 41.135 40.800 0.081 0.000 0.913 473 D HN 0.464 nan 8.370 nan 0.000 0.523 474 I N -2.515 118.141 120.570 0.143 0.000 3.927 474 I HA 0.210 4.380 4.170 -0.001 0.000 0.332 474 I C -0.218 176.138 176.117 0.399 0.000 1.485 474 I CA -0.351 61.013 61.300 0.107 0.000 1.131 474 I CB 0.558 38.574 38.000 0.027 0.000 1.092 474 I HN -0.387 nan 8.210 nan 0.000 0.410 475 V N 2.450 122.606 119.914 0.403 0.000 2.394 475 V HA 0.515 4.635 4.120 -0.001 0.000 0.282 475 V C -0.582 175.726 176.094 0.356 0.000 1.031 475 V CA -0.088 62.460 62.300 0.414 0.000 0.881 475 V CB 1.310 33.321 31.823 0.313 0.000 0.982 475 V HN 0.348 nan 8.190 nan 0.000 0.451 476 D N 5.686 126.270 120.400 0.306 0.000 2.787 476 D HA 0.215 4.855 4.640 -0.001 0.000 0.215 476 D C -2.440 173.925 176.300 0.108 0.000 1.246 476 D CA -0.830 53.226 54.000 0.094 0.000 0.798 476 D CB 3.353 44.020 40.800 -0.222 0.000 1.649 476 D HN 0.258 nan 8.370 nan 0.000 0.507 477 P HA 0.047 nan 4.420 nan 0.000 0.229 477 P C 0.692 178.006 177.300 0.024 0.000 1.160 477 P CA 0.706 63.840 63.100 0.057 0.000 0.777 477 P CB 0.998 32.716 31.700 0.030 0.000 0.814 478 K N -0.655 119.738 120.400 -0.012 0.000 2.362 478 K HA 0.147 4.467 4.320 -0.001 0.000 0.203 478 K C 0.698 177.277 176.600 -0.034 0.000 1.198 478 K CA -0.017 56.254 56.287 -0.027 0.000 0.908 478 K CB 0.316 32.789 32.500 -0.045 0.000 1.236 478 K HN -0.051 nan 8.250 nan 0.000 0.487 479 K N 2.123 122.468 120.400 -0.090 0.000 2.511 479 K HA -0.047 4.273 4.320 -0.001 0.000 0.280 479 K C -0.228 176.417 176.600 0.075 0.000 1.008 479 K CA -0.184 56.046 56.287 -0.095 0.000 1.050 479 K CB 0.308 32.544 32.500 -0.440 0.000 0.889 479 K HN -0.036 nan 8.250 nan 0.000 0.484 480 L N 2.553 123.808 121.223 0.054 0.000 2.525 480 L HA 0.029 4.369 4.340 -0.001 0.000 0.278 480 L C 1.242 178.175 176.870 0.105 0.000 1.218 480 L CA 1.932 56.790 54.840 0.029 0.000 0.878 480 L CB 0.193 42.203 42.059 -0.082 0.000 1.127 480 L HN 0.944 nan 8.230 nan 0.000 0.492 481 G N 2.434 111.229 108.800 -0.008 0.000 2.417 481 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.233 481 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.233 481 G C 0.305 175.103 174.900 -0.169 0.000 1.103 481 G CA 0.328 45.366 45.100 -0.104 0.000 0.647 481 G HN 0.648 nan 8.290 nan 0.000 0.512 482 Y N 0.184 120.422 120.300 -0.103 0.000 2.550 482 Y HA 0.405 4.955 4.550 -0.001 0.000 0.343 482 Y C 0.903 176.765 175.900 -0.063 0.000 1.245 482 Y CA -0.326 57.757 58.100 -0.028 0.000 1.462 482 Y CB 0.364 38.853 38.460 0.049 0.000 1.340 482 Y HN 0.276 nan 8.280 nan 0.000 0.604 483 W N 1.554 122.982 121.300 0.213 0.000 2.272 483 W HA 0.532 5.192 4.660 -0.001 0.000 0.318 483 W C -0.436 176.262 176.519 0.298 0.000 1.255 483 W CA -0.437 57.042 57.345 0.224 0.000 1.200 483 W CB 0.737 30.302 29.460 0.175 0.000 1.170 483 W HN 0.471 nan 8.180 nan 0.000 0.549 484 A N 2.505 125.627 122.820 0.503 0.000 2.303 484 A HA 0.272 4.592 4.320 -0.001 0.000 0.320 484 A C -1.084 176.684 177.584 0.306 0.000 1.192 484 A CA -0.778 51.461 52.037 0.337 0.000 0.821 484 A CB 0.329 19.440 19.000 0.184 0.000 1.188 484 A HN 0.609 nan 8.150 nan 0.000 0.492 485 H N 1.936 121.009 119.070 0.006 0.000 3.362 485 H HA 0.076 4.632 4.556 -0.001 0.000 0.248 485 H C 0.964 176.165 175.328 -0.212 0.000 1.276 485 H CA 0.641 56.446 56.048 -0.405 0.000 1.520 485 H CB 0.245 29.801 29.762 -0.344 0.000 1.624 485 H HN 0.847 nan 8.280 nan 0.000 0.502 486 E N 2.892 123.047 120.200 -0.075 0.000 2.122 486 E HA -0.017 4.333 4.350 -0.001 0.000 0.190 486 E C -0.358 176.148 176.600 -0.157 0.000 0.977 486 E CA 0.728 57.081 56.400 -0.078 0.000 0.820 486 E CB 0.395 30.108 29.700 0.021 0.000 0.770 486 E HN 0.652 nan 8.360 nan 0.000 0.462 487 S N -1.178 114.427 115.700 -0.158 0.000 2.567 487 S HA 0.454 4.924 4.470 -0.001 0.000 0.270 487 S C -0.828 173.780 174.600 0.013 0.000 1.152 487 S CA -1.004 57.140 58.200 -0.094 0.000 0.835 487 S CB 2.029 65.240 63.200 0.018 0.000 1.115 487 S HN -0.029 nan 8.310 nan 0.000 0.459 488 T N 2.231 116.819 114.554 0.057 0.000 2.881 488 T HA 0.700 5.049 4.350 -0.001 0.000 0.290 488 T C -0.912 173.849 174.700 0.101 0.000 1.000 488 T CA -0.624 61.527 62.100 0.086 0.000 0.978 488 T CB 0.650 69.634 68.868 0.194 0.000 0.997 488 T HN 0.723 nan 8.240 nan 0.000 0.443 489 F N 0.547 120.490 119.950 -0.012 0.000 2.538 489 F HA 0.735 5.261 4.527 -0.001 0.000 0.325 489 F C 1.083 176.628 175.800 -0.425 0.000 1.066 489 F CA -1.473 56.376 58.000 -0.252 0.000 0.946 489 F CB 1.156 40.095 39.000 -0.103 0.000 1.199 489 F HN 0.309 nan 8.300 nan 0.000 0.473 490 K N 0.797 120.905 120.400 -0.485 0.000 2.021 490 K HA 0.055 4.375 4.320 -0.001 0.000 0.205 490 K C 0.146 176.765 176.600 0.031 0.000 1.047 490 K CA 1.213 57.263 56.287 -0.395 0.000 0.943 490 K CB 0.118 32.321 32.500 -0.495 0.000 0.725 490 K HN 0.986 nan 8.250 nan 0.000 0.439 491 R N -1.816 118.769 120.500 0.142 0.000 2.795 491 R HA 0.718 5.058 4.340 -0.001 0.000 0.268 491 R C -1.563 174.901 176.300 0.274 0.000 1.041 491 R CA -0.935 55.297 56.100 0.221 0.000 0.927 491 R CB 1.489 31.746 30.300 -0.070 0.000 1.235 491 R HN -0.023 nan 8.270 nan 0.000 0.463 492 A N 0.804 123.817 122.820 0.320 0.000 2.605 492 A HA 0.581 4.901 4.320 -0.001 0.000 0.294 492 A C -1.730 176.007 177.584 0.254 0.000 1.062 492 A CA -0.891 51.216 52.037 0.117 0.000 0.682 492 A CB 2.181 20.887 19.000 -0.491 0.000 1.278 492 A HN 0.661 nan 8.150 nan 0.000 0.410 493 K N 1.088 121.494 120.400 0.010 0.000 2.397 493 K HA 0.641 4.960 4.320 -0.001 0.000 0.253 493 K C -2.121 174.452 176.600 -0.045 0.000 0.932 493 K CA -0.421 55.923 56.287 0.096 0.000 0.795 493 K CB 1.303 33.858 32.500 0.091 0.000 1.159 493 K HN 0.643 nan 8.250 nan 0.000 0.424 494 Y N 4.595 124.905 120.300 0.017 0.000 2.338 494 Y HA 0.242 4.792 4.550 -0.001 0.000 0.328 494 Y C 0.863 176.729 175.900 -0.056 0.000 0.965 494 Y CA -0.723 57.355 58.100 -0.036 0.000 1.208 494 Y CB 1.333 39.685 38.460 -0.178 0.000 1.132 494 Y HN 0.468 nan 8.280 nan 0.000 0.469 495 L N 2.934 124.156 121.223 -0.002 0.000 2.162 495 L HA 0.162 4.502 4.340 -0.001 0.000 0.205 495 L C 0.931 177.790 176.870 -0.017 0.000 1.086 495 L CA 1.030 55.809 54.840 -0.103 0.000 0.778 495 L CB -0.038 41.835 42.059 -0.311 0.000 0.928 495 L HN 0.661 nan 8.230 nan 0.000 0.446 496 R N -1.500 119.026 120.500 0.042 0.000 3.340 496 R HA 0.208 4.548 4.340 -0.001 0.000 0.264 496 R C -1.218 175.186 176.300 0.174 0.000 0.954 496 R CA -0.878 55.268 56.100 0.077 0.000 0.808 496 R CB 0.392 30.720 30.300 0.045 0.000 1.619 496 R HN -0.188 nan 8.270 nan 0.000 0.428 497 Q N 1.391 121.303 119.800 0.187 0.000 2.274 497 Q HA 0.138 4.478 4.340 -0.001 0.000 0.280 497 Q C -0.718 175.449 176.000 0.278 0.000 1.047 497 Q CA 0.512 56.482 55.803 0.277 0.000 0.907 497 Q CB 0.543 29.381 28.738 0.166 0.000 1.171 497 Q HN 0.502 nan 8.270 nan 0.000 0.381 498 K N 0.523 121.175 120.400 0.419 0.000 3.069 498 K HA -0.173 4.146 4.320 -0.001 0.000 0.267 498 K C -0.977 175.737 176.600 0.191 0.000 1.082 498 K CA 0.958 57.443 56.287 0.330 0.000 0.782 498 K CB -1.549 31.085 32.500 0.223 0.000 1.230 498 K HN 0.634 nan 8.250 nan 0.000 0.488 499 T N 0.548 115.226 114.554 0.207 0.000 3.135 499 T HA 0.432 4.781 4.350 -0.001 0.000 0.357 499 T C -0.992 173.825 174.700 0.195 0.000 1.112 499 T CA -0.776 61.409 62.100 0.141 0.000 1.290 499 T CB 0.039 68.975 68.868 0.113 0.000 1.018 499 T HN 0.321 nan 8.240 nan 0.000 0.527 500 Y N 0.758 121.000 120.300 -0.098 0.000 2.624 500 Y HA 0.820 5.370 4.550 -0.001 0.000 0.334 500 Y C -1.522 173.997 175.900 -0.634 0.000 1.155 500 Y CA -1.983 55.895 58.100 -0.370 0.000 1.046 500 Y CB 1.182 39.023 38.460 -1.032 0.000 1.316 500 Y HN 0.483 nan 8.280 nan 0.000 0.457 501 I N 0.257 120.439 120.570 -0.648 0.000 2.689 501 I HA 0.764 4.933 4.170 -0.001 0.000 0.299 501 I C -1.581 174.183 176.117 -0.589 0.000 1.059 501 I CA -1.174 59.616 61.300 -0.849 0.000 1.055 501 I CB 2.550 39.866 38.000 -1.140 0.000 1.243 501 I HN 0.806 nan 8.210 nan 0.000 0.425 502 Q N 3.260 122.775 119.800 -0.474 0.000 2.331 502 Q HA 0.376 4.716 4.340 -0.001 0.000 0.272 502 Q C -1.795 174.171 176.000 -0.057 0.000 1.062 502 Q CA -0.859 54.753 55.803 -0.319 0.000 0.806 502 Q CB 2.894 31.381 28.738 -0.419 0.000 1.312 502 Q HN 0.534 nan 8.270 nan 0.000 0.431 503 D N 2.619 123.095 120.400 0.127 0.000 2.441 503 D HA 0.273 4.913 4.640 -0.001 0.000 0.221 503 D C -0.396 175.884 176.300 -0.032 0.000 1.156 503 D CA 0.046 54.109 54.000 0.104 0.000 0.896 503 D CB 0.464 41.300 40.800 0.060 0.000 1.028 503 D HN 0.371 nan 8.370 nan 0.000 0.509 504 I N 2.450 123.010 120.570 -0.016 0.000 2.529 504 I HA 0.041 4.211 4.170 -0.001 0.000 0.284 504 I C 0.433 176.515 176.117 -0.058 0.000 1.082 504 I CA -0.577 60.716 61.300 -0.011 0.000 1.406 504 I CB 0.537 38.553 38.000 0.027 0.000 1.405 504 I HN 0.209 nan 8.210 nan 0.000 0.548 505 Y N 6.561 126.862 120.300 0.003 0.000 2.526 505 Y HA 0.132 4.682 4.550 -0.001 0.000 0.330 505 Y C 0.515 176.430 175.900 0.026 0.000 1.156 505 Y CA -0.103 57.964 58.100 -0.055 0.000 1.419 505 Y CB 0.474 38.856 38.460 -0.130 0.000 1.250 505 Y HN 0.358 nan 8.280 nan 0.000 0.540 506 M N 4.119 123.883 119.600 0.273 0.000 2.572 506 M HA 0.429 4.909 4.480 -0.001 0.000 0.299 506 M C -0.947 175.466 176.300 0.189 0.000 1.205 506 M CA -1.024 54.385 55.300 0.181 0.000 0.876 506 M CB 2.597 35.275 32.600 0.130 0.000 1.728 506 M HN 0.598 nan 8.290 nan 0.000 0.458 507 K N -0.035 120.429 120.400 0.107 0.000 2.469 507 K HA 0.583 4.902 4.320 -0.001 0.000 0.254 507 K C -1.130 175.492 176.600 0.038 0.000 0.939 507 K CA -0.768 55.561 56.287 0.070 0.000 0.812 507 K CB 2.771 35.303 32.500 0.052 0.000 1.301 507 K HN 0.600 nan 8.250 nan 0.000 0.433 508 E N 2.228 122.441 120.200 0.021 0.000 2.035 508 E HA 0.262 4.611 4.350 -0.001 0.000 0.271 508 E C -1.395 175.206 176.600 0.001 0.000 0.953 508 E CA -0.712 55.695 56.400 0.011 0.000 0.777 508 E CB 1.531 31.235 29.700 0.007 0.000 1.104 508 E HN 0.503 nan 8.360 nan 0.000 0.408 509 V N 1.966 121.880 119.914 0.000 0.000 2.719 509 V HA 0.286 4.406 4.120 -0.001 0.000 0.289 509 V C -1.136 174.955 176.094 -0.005 0.000 1.167 509 V CA -0.688 61.609 62.300 -0.005 0.000 0.929 509 V CB 1.629 33.447 31.823 -0.007 0.000 1.050 509 V HN 0.401 nan 8.190 nan 0.000 0.448 510 D N 3.595 123.991 120.400 -0.006 0.000 2.433 510 D HA 0.566 5.205 4.640 -0.001 0.000 0.211 510 D C 1.431 177.728 176.300 -0.006 0.000 1.114 510 D CA 1.486 55.482 54.000 -0.007 0.000 0.837 510 D CB 1.558 42.353 40.800 -0.008 0.000 0.984 510 D HN 1.077 nan 8.370 nan 0.000 0.505 511 G N -0.302 108.496 108.800 -0.004 0.000 3.976 511 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.178 511 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.178 511 G C 0.271 175.171 174.900 -0.001 0.000 0.859 511 G CA -0.483 44.615 45.100 -0.003 0.000 0.895 511 G HN 0.190 nan 8.290 nan 0.000 0.390 512 K N -0.052 120.348 120.400 -0.000 0.000 2.246 512 K HA 0.826 5.146 4.320 -0.001 0.000 0.239 512 K C -0.951 175.653 176.600 0.006 0.000 1.089 512 K CA -1.006 55.283 56.287 0.003 0.000 0.892 512 K CB 1.502 34.002 32.500 -0.000 0.000 1.334 512 K HN 0.038 nan 8.250 nan 0.000 0.507 513 L N 1.559 122.787 121.223 0.010 0.000 2.295 513 L HA 0.449 4.788 4.340 -0.001 0.000 0.285 513 L C -0.725 176.153 176.870 0.013 0.000 1.035 513 L CA -1.028 53.822 54.840 0.018 0.000 0.806 513 L CB 1.719 43.793 42.059 0.025 0.000 1.214 513 L HN 0.303 nan 8.230 nan 0.000 0.426 514 V N 1.853 121.776 119.914 0.016 0.000 2.914 514 V HA 0.257 4.376 4.120 -0.001 0.000 0.314 514 V C -0.421 175.682 176.094 0.016 0.000 1.084 514 V CA -0.950 61.354 62.300 0.007 0.000 0.963 514 V CB 2.371 34.191 31.823 -0.005 0.000 1.025 514 V HN 0.648 nan 8.190 nan 0.000 0.432 515 E N 1.713 121.913 120.200 -0.000 0.000 2.465 515 E HA 0.390 4.739 4.350 -0.001 0.000 0.260 515 E C 0.498 177.096 176.600 -0.003 0.000 0.980 515 E CA 0.909 57.308 56.400 -0.001 0.000 0.927 515 E CB 0.571 30.246 29.700 -0.042 0.000 0.934 515 E HN 0.852 nan 8.360 nan 0.000 0.459 516 G N 1.192 110.023 108.800 0.052 0.000 3.135 516 G HA2 0.687 4.647 3.960 -0.001 0.000 0.159 516 G HA3 0.687 4.647 3.960 -0.001 0.000 0.159 516 G C -0.724 174.197 174.900 0.034 0.000 1.244 516 G CA -0.058 45.077 45.100 0.057 0.000 0.965 516 G HN 0.625 nan 8.290 nan 0.000 0.599 517 S N -1.740 113.948 115.700 -0.019 0.000 2.615 517 S HA 0.532 5.002 4.470 -0.001 0.000 0.269 517 S C -2.610 171.705 174.600 -0.475 0.000 1.161 517 S CA -0.773 57.313 58.200 -0.190 0.000 0.817 517 S CB 1.714 64.864 63.200 -0.084 0.000 1.131 517 S HN 0.164 nan 8.310 nan 0.000 0.467 518 P HA -0.077 nan 4.420 nan 0.000 0.216 518 P C 0.394 177.614 177.300 -0.133 0.000 1.153 518 P CA 1.594 64.272 63.100 -0.703 0.000 0.858 518 P CB -0.123 31.330 31.700 -0.412 0.000 0.789 519 D N -1.355 118.993 120.400 -0.086 0.000 2.123 519 D HA -0.091 4.549 4.640 -0.001 0.000 0.200 519 D C 0.647 176.951 176.300 0.007 0.000 0.976 519 D CA 1.325 55.315 54.000 -0.018 0.000 0.831 519 D CB -0.616 40.167 40.800 -0.029 0.000 0.974 519 D HN 0.163 nan 8.370 nan 0.000 0.469 520 D N -0.631 119.776 120.400 0.011 0.000 2.863 520 D HA 0.152 4.791 4.640 -0.001 0.000 0.323 520 D C -1.173 175.177 176.300 0.084 0.000 1.286 520 D CA -0.608 53.400 54.000 0.013 0.000 0.921 520 D CB -0.246 40.551 40.800 -0.004 0.000 1.024 520 D HN 0.163 nan 8.370 nan 0.000 0.505 521 Y N -1.761 118.497 120.300 -0.070 0.000 2.638 521 Y HA 0.636 5.185 4.550 -0.001 0.000 0.339 521 Y C 0.496 176.404 175.900 0.013 0.000 1.084 521 Y CA -0.618 57.475 58.100 -0.011 0.000 1.068 521 Y CB 1.398 39.874 38.460 0.028 0.000 1.294 521 Y HN -0.097 nan 8.280 nan 0.000 0.480 522 T N -3.121 111.416 114.554 -0.028 0.000 3.168 522 T HA 0.325 4.675 4.350 -0.001 0.000 0.261 522 T C -0.512 174.226 174.700 0.063 0.000 0.931 522 T CA 0.303 62.327 62.100 -0.126 0.000 0.949 522 T CB -0.031 68.801 68.868 -0.059 0.000 1.229 522 T HN 0.557 nan 8.240 nan 0.000 0.504 523 D N -0.010 120.514 120.400 0.207 0.000 2.450 523 D HA 0.660 5.300 4.640 -0.001 0.000 0.238 523 D C -1.166 175.302 176.300 0.280 0.000 1.020 523 D CA -0.672 53.452 54.000 0.207 0.000 1.010 523 D CB 1.676 42.547 40.800 0.118 0.000 1.342 523 D HN 0.088 nan 8.370 nan 0.000 0.530 524 I N 1.682 122.361 120.570 0.182 0.000 2.448 524 I HA 0.184 4.354 4.170 -0.001 0.000 0.281 524 I C -0.348 175.825 176.117 0.093 0.000 1.027 524 I CA -0.596 60.773 61.300 0.115 0.000 1.111 524 I CB 1.340 39.380 38.000 0.067 0.000 1.236 524 I HN 0.226 nan 8.210 nan 0.000 0.452 525 K N 6.317 126.764 120.400 0.078 0.000 2.312 525 K HA 0.219 4.538 4.320 -0.001 0.000 0.287 525 K C -0.869 175.788 176.600 0.095 0.000 1.062 525 K CA -0.394 55.938 56.287 0.075 0.000 0.934 525 K CB 0.840 33.361 32.500 0.034 0.000 1.027 525 K HN 0.321 nan 8.250 nan 0.000 0.478 526 F N 3.391 123.321 119.950 -0.033 0.000 2.438 526 F HA 0.185 4.711 4.527 -0.001 0.000 0.356 526 F C -0.180 175.555 175.800 -0.109 0.000 1.099 526 F CA 0.084 58.053 58.000 -0.053 0.000 1.185 526 F CB 1.071 40.049 39.000 -0.037 0.000 1.115 526 F HN 0.344 nan 8.300 nan 0.000 0.526 527 S N 5.168 120.401 115.700 -0.779 0.000 2.521 527 S HA 0.776 5.246 4.470 -0.001 0.000 0.295 527 S C -1.593 172.374 174.600 -1.056 0.000 1.098 527 S CA -0.605 57.164 58.200 -0.718 0.000 0.999 527 S CB 1.272 64.234 63.200 -0.397 0.000 1.034 527 S HN 0.471 nan 8.310 nan 0.000 0.483 528 V N 4.959 124.342 119.914 -0.885 0.000 2.409 528 V HA 0.536 4.656 4.120 -0.001 0.000 0.291 528 V C -0.689 174.988 176.094 -0.696 0.000 1.020 528 V CA -0.743 61.018 62.300 -0.897 0.000 0.848 528 V CB 1.590 32.938 31.823 -0.792 0.000 0.990 528 V HN 0.784 nan 8.190 nan 0.000 0.430 529 K N 3.135 123.023 120.400 -0.853 0.000 2.307 529 K HA 0.749 5.069 4.320 -0.001 0.000 0.263 529 K C -1.019 175.252 176.600 -0.549 0.000 0.973 529 K CA -0.133 55.707 56.287 -0.745 0.000 0.846 529 K CB 1.521 33.313 32.500 -1.181 0.000 1.100 529 K HN 0.754 nan 8.250 nan 0.000 0.438 530 C N 3.346 122.463 119.300 -0.305 0.000 2.924 530 C HA 0.637 5.096 4.460 -0.001 0.000 0.400 530 C C -0.629 174.307 174.990 -0.090 0.000 1.032 530 C CA -0.882 58.053 59.018 -0.140 0.000 1.236 530 C CB -0.142 27.530 27.740 -0.113 0.000 1.660 530 C HN 0.937 nan 8.230 nan 0.000 0.510 531 A N 3.762 126.587 122.820 0.009 0.000 2.545 531 A HA 0.478 4.798 4.320 -0.001 0.000 0.253 531 A C 1.491 179.097 177.584 0.037 0.000 1.074 531 A CA 1.307 53.363 52.037 0.032 0.000 0.760 531 A CB -0.516 18.536 19.000 0.087 0.000 1.005 531 A HN 2.778 nan 8.150 nan 0.000 0.506 532 G N 1.402 110.174 108.800 -0.046 0.000 2.132 532 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.234 532 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.234 532 G C -0.012 174.625 174.900 -0.438 0.000 0.989 532 G CA 0.374 45.431 45.100 -0.072 0.000 0.676 532 G HN 0.923 nan 8.290 nan 0.000 0.522 533 M N 2.356 121.654 119.600 -0.503 0.000 2.181 533 M HA 0.468 4.948 4.480 -0.001 0.000 0.323 533 M C 0.807 176.893 176.300 -0.356 0.000 1.004 533 M CA -0.275 54.613 55.300 -0.686 0.000 0.941 533 M CB 1.431 33.607 32.600 -0.707 0.000 1.579 533 M HN 0.412 nan 8.290 nan 0.000 0.427 534 T N -0.299 114.083 114.554 -0.286 0.000 2.899 534 T HA 0.186 4.535 4.350 -0.001 0.000 0.295 534 T C 0.614 175.223 174.700 -0.152 0.000 1.033 534 T CA -0.486 61.507 62.100 -0.178 0.000 1.084 534 T CB 0.829 69.616 68.868 -0.134 0.000 0.979 534 T HN 0.646 nan 8.240 nan 0.000 0.532 535 D N 0.753 121.076 120.400 -0.128 0.000 2.172 535 D HA -0.114 4.526 4.640 -0.001 0.000 0.196 535 D C 1.863 178.111 176.300 -0.086 0.000 0.999 535 D CA 1.460 55.394 54.000 -0.111 0.000 0.856 535 D CB -0.043 40.700 40.800 -0.096 0.000 0.934 535 D HN 0.753 nan 8.370 nan 0.000 0.453 536 K N -0.129 120.227 120.400 -0.074 0.000 2.116 536 K HA 0.029 4.349 4.320 -0.001 0.000 0.203 536 K C 2.051 178.644 176.600 -0.010 0.000 1.052 536 K CA 0.432 56.693 56.287 -0.043 0.000 0.952 536 K CB 0.050 32.522 32.500 -0.046 0.000 0.729 536 K HN 0.110 nan 8.250 nan 0.000 0.446 537 I N 1.304 121.867 120.570 -0.011 0.000 2.252 537 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 537 I C 1.991 178.133 176.117 0.043 0.000 1.102 537 I CA 1.152 62.485 61.300 0.055 0.000 1.385 537 I CB -0.181 37.856 38.000 0.061 0.000 1.064 537 I HN 0.138 nan 8.210 nan 0.000 0.414 538 K N 1.185 121.550 120.400 -0.059 0.000 2.089 538 K HA -0.231 4.088 4.320 -0.001 0.000 0.210 538 K C 1.835 178.418 176.600 -0.028 0.000 1.048 538 K CA 1.436 57.657 56.287 -0.110 0.000 0.926 538 K CB -0.324 32.071 32.500 -0.174 0.000 0.714 538 K HN 0.351 nan 8.250 nan 0.000 0.448 539 K N 0.826 121.227 120.400 0.002 0.000 2.574 539 K HA -0.095 4.224 4.320 -0.001 0.000 0.193 539 K C 1.246 177.889 176.600 0.073 0.000 1.035 539 K CA 0.696 57.007 56.287 0.040 0.000 0.982 539 K CB 0.144 32.655 32.500 0.019 0.000 0.795 539 K HN 0.279 nan 8.250 nan 0.000 0.491 540 E N 0.104 120.367 120.200 0.104 0.000 2.490 540 E HA 0.038 4.388 4.350 -0.001 0.000 0.209 540 E C -0.211 176.505 176.600 0.194 0.000 0.971 540 E CA 0.017 56.511 56.400 0.156 0.000 0.988 540 E CB 0.848 30.675 29.700 0.212 0.000 1.029 540 E HN -0.064 nan 8.360 nan 0.000 0.496 541 V N 3.588 123.562 119.914 0.100 0.000 2.446 541 V HA 0.004 4.123 4.120 -0.001 0.000 0.276 541 V C 0.807 176.911 176.094 0.016 0.000 1.030 541 V CA 0.332 62.607 62.300 -0.043 0.000 1.033 541 V CB 0.448 32.103 31.823 -0.280 0.000 0.993 541 V HN 0.228 nan 8.190 nan 0.000 0.477 542 T N 1.684 116.234 114.554 -0.007 0.000 2.927 542 T HA 0.398 4.748 4.350 -0.001 0.000 0.281 542 T C 0.803 175.483 174.700 -0.033 0.000 0.998 542 T CA -0.411 61.620 62.100 -0.115 0.000 1.019 542 T CB 0.918 69.769 68.868 -0.030 0.000 1.061 542 T HN 0.277 nan 8.240 nan 0.000 0.518 543 F N 0.793 120.643 119.950 -0.166 0.000 2.216 543 F HA 0.028 4.554 4.527 -0.001 0.000 0.300 543 F C 2.322 178.160 175.800 0.063 0.000 1.085 543 F CA 1.407 59.405 58.000 -0.004 0.000 1.326 543 F CB -0.068 38.903 39.000 -0.049 0.000 1.027 543 F HN 0.648 nan 8.300 nan 0.000 0.497 544 E N -0.192 120.138 120.200 0.216 0.000 2.112 544 E HA -0.162 4.188 4.350 -0.001 0.000 0.190 544 E C 1.657 178.345 176.600 0.147 0.000 0.979 544 E CA 1.214 57.713 56.400 0.164 0.000 0.814 544 E CB -0.406 29.359 29.700 0.109 0.000 0.762 544 E HN 0.420 nan 8.360 nan 0.000 0.460 545 N N 0.029 118.825 118.700 0.160 0.000 2.336 545 N HA -0.079 4.660 4.740 -0.001 0.000 0.189 545 N C -0.364 175.279 175.510 0.222 0.000 1.113 545 N CA -0.169 53.010 53.050 0.215 0.000 0.858 545 N CB -0.235 38.435 38.487 0.306 0.000 0.970 545 N HN 0.009 nan 8.380 nan 0.000 0.471 546 F N 3.457 123.364 119.950 -0.071 0.000 2.509 546 F HA 0.298 4.825 4.527 -0.001 0.000 0.350 546 F C 0.176 175.915 175.800 -0.102 0.000 1.220 546 F CA -0.985 56.892 58.000 -0.204 0.000 1.151 546 F CB -0.335 38.491 39.000 -0.290 0.000 1.379 546 F HN 0.169 nan 8.300 nan 0.000 0.610 547 K N 2.718 122.965 120.400 -0.255 0.000 2.658 547 K HA 0.428 4.748 4.320 -0.001 0.000 0.293 547 K C -1.753 174.772 176.600 -0.126 0.000 1.026 547 K CA -1.078 55.063 56.287 -0.244 0.000 0.871 547 K CB 0.861 33.310 32.500 -0.084 0.000 1.524 547 K HN -0.047 nan 8.250 nan 0.000 0.400 548 V N 1.338 121.179 119.914 -0.121 0.000 2.557 548 V HA 0.222 4.341 4.120 -0.001 0.000 0.301 548 V C 1.426 177.510 176.094 -0.018 0.000 1.026 548 V CA 2.051 64.309 62.300 -0.071 0.000 1.137 548 V CB -0.095 31.687 31.823 -0.068 0.000 0.917 548 V HN 1.132 nan 8.190 nan 0.000 0.484 549 G N 4.768 113.563 108.800 -0.008 0.000 2.259 549 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 549 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 549 G C 0.173 175.091 174.900 0.031 0.000 1.001 549 G CA 0.030 45.128 45.100 -0.002 0.000 0.627 549 G HN 0.844 nan 8.290 nan 0.000 0.501 550 F N 2.807 122.728 119.950 -0.047 0.000 2.612 550 F HA 0.478 5.005 4.527 -0.001 0.000 0.389 550 F C 0.461 176.256 175.800 -0.009 0.000 1.055 550 F CA 1.133 59.135 58.000 0.002 0.000 1.232 550 F CB 0.803 39.840 39.000 0.060 0.000 1.044 550 F HN 0.267 nan 8.300 nan 0.000 0.560 551 S N 6.434 121.756 115.700 -0.630 0.000 2.546 551 S HA 0.697 5.167 4.470 -0.001 0.000 0.272 551 S C -1.368 172.968 174.600 -0.440 0.000 1.140 551 S CA -0.903 57.075 58.200 -0.370 0.000 0.920 551 S CB 0.864 63.946 63.200 -0.195 0.000 1.083 551 S HN 0.699 nan 8.310 nan 0.000 0.476 552 R N 2.555 122.952 120.500 -0.172 0.000 2.725 552 R HA 0.386 4.725 4.340 -0.001 0.000 0.277 552 R C -0.934 175.379 176.300 0.021 0.000 0.987 552 R CA -0.809 55.242 56.100 -0.083 0.000 0.901 552 R CB 1.531 31.831 30.300 -0.000 0.000 1.207 552 R HN 0.678 nan 8.270 nan 0.000 0.463 553 K N 2.940 123.346 120.400 0.010 0.000 2.778 553 K HA 0.254 4.573 4.320 -0.001 0.000 0.238 553 K C 0.161 176.785 176.600 0.041 0.000 1.233 553 K CA 0.020 56.325 56.287 0.031 0.000 1.195 553 K CB 0.380 32.888 32.500 0.014 0.000 1.743 553 K HN 0.384 nan 8.250 nan 0.000 0.418 554 M N 0.080 119.713 119.600 0.055 0.000 2.379 554 M HA 0.078 4.558 4.480 -0.001 0.000 0.268 554 M C 0.306 176.623 176.300 0.028 0.000 1.185 554 M CA 0.075 55.399 55.300 0.040 0.000 1.121 554 M CB 0.059 32.681 32.600 0.036 0.000 1.608 554 M HN 0.128 nan 8.290 nan 0.000 0.569 555 K N 3.733 124.161 120.400 0.047 0.000 2.405 555 K HA 0.035 4.354 4.320 -0.001 0.000 0.276 555 K C -2.379 174.230 176.600 0.015 0.000 1.099 555 K CA -0.976 55.326 56.287 0.025 0.000 1.120 555 K CB 0.337 32.880 32.500 0.072 0.000 0.877 555 K HN -0.108 nan 8.250 nan 0.000 0.472 556 P HA -0.020 nan 4.420 nan 0.000 0.268 556 P C -1.412 175.893 177.300 0.008 0.000 1.204 556 P CA 0.171 63.261 63.100 -0.017 0.000 0.768 556 P CB 0.620 32.278 31.700 -0.070 0.000 0.842 557 K N 4.474 124.894 120.400 0.033 0.000 2.578 557 K HA 0.404 4.724 4.320 -0.001 0.000 0.250 557 K C -2.853 173.784 176.600 0.063 0.000 0.955 557 K CA -2.287 54.026 56.287 0.044 0.000 0.825 557 K CB 1.683 34.211 32.500 0.048 0.000 1.151 557 K HN 0.197 nan 8.250 nan 0.000 0.432 558 P HA 0.148 nan 4.420 nan 0.000 0.282 558 P C -0.852 176.486 177.300 0.065 0.000 1.262 558 P CA -0.439 62.719 63.100 0.097 0.000 0.773 558 P CB 1.371 33.139 31.700 0.114 0.000 0.879 559 V N 3.839 123.788 119.914 0.059 0.000 2.769 559 V HA 0.268 4.388 4.120 -0.001 0.000 0.312 559 V C 0.230 176.324 176.094 -0.001 0.000 1.061 559 V CA -0.837 61.483 62.300 0.033 0.000 0.931 559 V CB 2.099 33.943 31.823 0.034 0.000 1.010 559 V HN 0.418 nan 8.190 nan 0.000 0.433 560 Q N 2.822 122.619 119.800 -0.005 0.000 2.304 560 Q HA 0.528 4.867 4.340 -0.001 0.000 0.260 560 Q C -0.301 175.664 176.000 -0.059 0.000 0.965 560 Q CA 0.020 55.798 55.803 -0.043 0.000 0.898 560 Q CB 1.710 30.452 28.738 0.007 0.000 1.196 560 Q HN 0.801 nan 8.270 nan 0.000 0.402 561 V N -0.307 119.544 119.914 -0.105 0.000 3.160 561 V HA 0.681 4.801 4.120 -0.001 0.000 0.310 561 V C -2.769 173.257 176.094 -0.113 0.000 1.181 561 V CA -3.019 59.231 62.300 -0.083 0.000 1.047 561 V CB 1.778 33.570 31.823 -0.052 0.000 1.068 561 V HN 0.450 nan 8.190 nan 0.000 0.441 562 P HA 0.342 nan 4.420 nan 0.000 0.262 562 P C 0.982 178.229 177.300 -0.088 0.000 1.182 562 P CA 2.104 65.160 63.100 -0.073 0.000 0.761 562 P CB 0.680 32.358 31.700 -0.038 0.000 0.795 563 G N 1.657 110.395 108.800 -0.103 0.000 2.383 563 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.229 563 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.229 563 G C 0.485 175.172 174.900 -0.355 0.000 1.089 563 G CA 0.396 45.436 45.100 -0.099 0.000 0.640 563 G HN 0.990 nan 8.290 nan 0.000 0.510 564 G N -1.830 106.627 108.800 -0.572 0.000 2.600 564 G HA2 0.529 4.489 3.960 -0.001 0.000 0.103 564 G HA3 0.529 4.489 3.960 -0.001 0.000 0.103 564 G C -1.309 173.093 174.900 -0.831 0.000 1.090 564 G CA 0.637 45.031 45.100 -1.177 0.000 1.090 564 G HN 1.329 nan 8.290 nan 0.000 0.500 565 V N 0.055 119.352 119.914 -1.028 0.000 2.680 565 V HA 0.820 4.940 4.120 -0.001 0.000 0.309 565 V C -0.458 175.596 176.094 -0.067 0.000 1.052 565 V CA -0.640 61.407 62.300 -0.422 0.000 0.908 565 V CB 1.648 33.215 31.823 -0.426 0.000 1.001 565 V HN 0.719 nan 8.190 nan 0.000 0.431 566 V N 4.567 124.535 119.914 0.090 0.000 2.925 566 V HA 0.510 4.630 4.120 -0.001 0.000 0.311 566 V C -0.707 175.518 176.094 0.218 0.000 1.104 566 V CA -0.606 61.828 62.300 0.223 0.000 0.954 566 V CB 2.370 34.285 31.823 0.153 0.000 1.022 566 V HN 0.658 nan 8.190 nan 0.000 0.427 567 L N 4.840 126.217 121.223 0.258 0.000 2.289 567 L HA 0.723 5.062 4.340 -0.001 0.000 0.285 567 L C -0.328 176.636 176.870 0.157 0.000 1.049 567 L CA -0.660 54.288 54.840 0.179 0.000 0.804 567 L CB 1.608 43.747 42.059 0.132 0.000 1.195 567 L HN 0.574 nan 8.230 nan 0.000 0.428 568 V N -1.302 118.677 119.914 0.109 0.000 2.960 568 V HA 0.495 4.615 4.120 -0.001 0.000 0.315 568 V C -0.604 175.535 176.094 0.074 0.000 1.087 568 V CA -0.980 61.378 62.300 0.096 0.000 0.982 568 V CB 2.229 34.098 31.823 0.077 0.000 1.039 568 V HN 0.494 nan 8.190 nan 0.000 0.437 569 D N 2.687 123.130 120.400 0.073 0.000 2.359 569 D HA 0.376 5.016 4.640 -0.001 0.000 0.250 569 D C -0.363 175.968 176.300 0.052 0.000 1.264 569 D CA 0.654 54.689 54.000 0.059 0.000 0.911 569 D CB 0.815 41.653 40.800 0.062 0.000 1.056 569 D HN 0.862 nan 8.370 nan 0.000 0.499 570 D N 0.259 120.691 120.400 0.053 0.000 2.387 570 D HA 0.354 4.993 4.640 -0.001 0.000 0.255 570 D C -0.339 176.004 176.300 0.071 0.000 1.081 570 D CA -0.575 53.459 54.000 0.058 0.000 0.994 570 D CB 1.043 41.881 40.800 0.062 0.000 1.127 570 D HN 0.220 nan 8.370 nan 0.000 0.513 571 T N -0.896 113.702 114.554 0.072 0.000 2.902 571 T HA 0.546 4.896 4.350 -0.001 0.000 0.283 571 T C -0.704 174.089 174.700 0.155 0.000 1.009 571 T CA -0.771 61.380 62.100 0.084 0.000 1.051 571 T CB 0.571 69.457 68.868 0.031 0.000 0.999 571 T HN 0.271 nan 8.240 nan 0.000 0.474 572 F N 1.681 121.646 119.950 0.026 0.000 2.529 572 F HA 0.660 5.187 4.527 -0.001 0.000 0.320 572 F C -0.693 175.149 175.800 0.069 0.000 1.118 572 F CA -0.262 57.770 58.000 0.054 0.000 0.915 572 F CB 2.079 41.127 39.000 0.079 0.000 1.161 572 F HN 0.807 nan 8.300 nan 0.000 0.445 573 T N 6.692 120.776 114.554 -0.783 0.000 2.909 573 T HA 0.565 4.915 4.350 -0.001 0.000 0.299 573 T C -0.114 174.150 174.700 -0.727 0.000 1.073 573 T CA -0.525 61.252 62.100 -0.538 0.000 0.999 573 T CB 1.671 70.387 68.868 -0.252 0.000 1.098 573 T HN 0.457 nan 8.240 nan 0.000 0.477 574 I N 0.000 120.359 120.570 -0.352 0.000 2.984 574 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 574 I CA 0.000 61.164 61.300 -0.226 0.000 1.566 574 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 574 I HN 0.000 nan 8.210 nan 0.000 0.494