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_A 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 KRSRFYKGNE 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 K 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 0.000 177.309 177.300 0.015 0.000 1.155 5 P CA 0.000 63.111 63.100 0.019 0.000 0.800 5 P CB 0.000 31.709 31.700 0.014 0.000 0.726 6 R N 1.729 122.238 120.500 0.015 0.000 2.338 6 R HA 0.497 4.833 4.340 -0.007 0.000 0.317 6 R C -0.140 176.165 176.300 0.009 0.000 0.968 6 R CA -0.688 55.419 56.100 0.011 0.000 0.849 6 R CB 1.269 31.578 30.300 0.016 0.000 1.128 6 R HN 0.320 nan 8.270 nan 0.000 0.448 7 K N 3.834 124.253 120.400 0.031 0.000 2.144 7 K HA 0.283 4.598 4.320 -0.007 0.000 0.270 7 K C -0.300 176.350 176.600 0.084 0.000 1.005 7 K CA -0.075 56.237 56.287 0.041 0.000 0.932 7 K CB 1.350 33.942 32.500 0.154 0.000 1.021 7 K HN 0.384 nan 8.250 nan 0.000 0.462 8 M N 2.636 122.216 119.600 -0.034 0.000 2.383 8 M HA 0.377 4.853 4.480 -0.007 0.000 0.325 8 M C -1.301 174.987 176.300 -0.019 0.000 1.092 8 M CA -0.738 54.602 55.300 0.067 0.000 0.961 8 M CB 1.246 33.794 32.600 -0.085 0.000 1.672 8 M HN 0.421 nan 8.290 nan 0.000 0.438 9 Y N -0.163 120.261 120.300 0.206 0.000 2.477 9 Y HA 0.451 4.997 4.550 -0.006 0.000 0.347 9 Y C -0.027 175.994 175.900 0.202 0.000 0.981 9 Y CA -0.842 57.388 58.100 0.217 0.000 1.033 9 Y CB 2.330 40.978 38.460 0.314 0.000 1.245 9 Y HN 0.596 nan 8.280 nan 0.000 0.455 10 S N 2.089 117.925 115.700 0.226 0.000 2.499 10 S HA 0.726 5.191 4.470 -0.007 0.000 0.279 10 S C -0.821 173.772 174.600 -0.011 0.000 1.219 10 S CA -0.179 58.063 58.200 0.069 0.000 1.062 10 S CB -0.141 63.027 63.200 -0.053 0.000 0.978 10 S HN 0.704 nan 8.310 nan 0.000 0.489 11 C N 3.228 122.362 119.300 -0.277 0.000 2.971 11 C HA 1.028 5.483 4.460 -0.007 0.000 0.310 11 C C 0.019 174.590 174.990 -0.698 0.000 1.285 11 C CA -0.475 58.183 59.018 -0.600 0.000 1.593 11 C CB 1.107 28.090 27.740 -1.262 0.000 2.076 11 C HN 1.103 nan 8.230 nan 0.000 0.472 12 A N 0.945 123.475 122.820 -0.485 0.000 2.604 12 A HA 0.864 5.180 4.320 -0.007 0.000 0.295 12 A C -1.536 176.013 177.584 -0.059 0.000 1.067 12 A CA -0.338 51.601 52.037 -0.164 0.000 0.683 12 A CB 0.819 19.751 19.000 -0.113 0.000 1.281 12 A HN 0.734 nan 8.150 nan 0.000 0.407 13 F N 0.841 120.800 119.950 0.014 0.000 2.546 13 F HA 0.559 5.082 4.527 -0.006 0.000 0.320 13 F C 0.315 175.944 175.800 -0.286 0.000 1.076 13 F CA -0.778 57.100 58.000 -0.203 0.000 0.928 13 F CB 2.118 40.947 39.000 -0.286 0.000 1.189 13 F HN 0.498 nan 8.300 nan 0.000 0.465 14 E N 1.255 121.247 120.200 -0.347 0.000 2.227 14 E HA 0.458 4.804 4.350 -0.007 0.000 0.268 14 E C -0.779 175.398 176.600 -0.706 0.000 0.907 14 E CA -0.448 55.604 56.400 -0.580 0.000 0.786 14 E CB 2.422 31.428 29.700 -1.156 0.000 1.191 14 E HN 0.699 nan 8.360 nan 0.000 0.411 15 T N -2.032 112.394 114.554 -0.214 0.000 2.883 15 T HA 0.492 4.838 4.350 -0.007 0.000 0.301 15 T C 0.227 175.129 174.700 0.335 0.000 1.158 15 T CA -0.851 61.242 62.100 -0.013 0.000 1.007 15 T CB 1.395 70.144 68.868 -0.199 0.000 1.186 15 T HN 0.392 nan 8.240 nan 0.000 0.499 16 T N -0.929 113.796 114.554 0.285 0.000 2.788 16 T HA 0.441 4.787 4.350 -0.007 0.000 0.287 16 T C 1.349 176.106 174.700 0.095 0.000 1.007 16 T CA 0.257 62.441 62.100 0.139 0.000 1.005 16 T CB 0.697 69.616 68.868 0.084 0.000 1.012 16 T HN 1.114 nan 8.240 nan 0.000 0.530 17 T N -3.288 111.251 114.554 -0.026 0.000 3.003 17 T HA 0.275 4.621 4.350 -0.007 0.000 0.261 17 T C 0.364 175.088 174.700 0.041 0.000 1.003 17 T CA -0.478 61.614 62.100 -0.014 0.000 0.917 17 T CB -0.067 68.657 68.868 -0.240 0.000 1.084 17 T HN 0.555 nan 8.240 nan 0.000 0.522 18 K N 1.589 122.003 120.400 0.024 0.000 2.297 18 K HA 0.395 4.711 4.320 -0.007 0.000 0.286 18 K C 0.935 177.561 176.600 0.044 0.000 1.053 18 K CA -0.344 55.960 56.287 0.028 0.000 0.940 18 K CB 1.860 34.366 32.500 0.009 0.000 1.019 18 K HN -0.123 nan 8.250 nan 0.000 0.475 19 V N 3.270 123.208 119.914 0.041 0.000 2.282 19 V HA -0.287 3.829 4.120 -0.007 0.000 0.249 19 V C 1.357 177.464 176.094 0.021 0.000 1.057 19 V CA 1.940 64.259 62.300 0.032 0.000 1.032 19 V CB -0.462 31.377 31.823 0.027 0.000 0.645 19 V HN 0.754 nan 8.190 nan 0.000 0.447 20 E N -0.121 120.090 120.200 0.018 0.000 2.516 20 E HA -0.014 4.332 4.350 -0.007 0.000 0.199 20 E C 0.436 177.047 176.600 0.018 0.000 1.069 20 E CA 0.684 57.092 56.400 0.013 0.000 0.876 20 E CB -0.012 29.694 29.700 0.010 0.000 0.843 20 E HN 0.524 nan 8.360 nan 0.000 0.530 21 D N -0.005 120.411 120.400 0.027 0.000 2.826 21 D HA 0.050 4.686 4.640 -0.007 0.000 0.239 21 D C -1.803 174.535 176.300 0.062 0.000 1.329 21 D CA -0.594 53.428 54.000 0.037 0.000 0.854 21 D CB 0.061 40.876 40.800 0.024 0.000 1.494 21 D HN 0.074 nan 8.370 nan 0.000 0.540 22 C N 4.819 124.168 119.300 0.082 0.000 2.271 22 C HA 0.884 5.340 4.460 -0.007 0.000 0.323 22 C C -0.399 174.716 174.990 0.209 0.000 1.245 22 C CA -0.205 58.902 59.018 0.149 0.000 1.548 22 C CB -0.807 26.990 27.740 0.095 0.000 2.214 22 C HN 0.602 nan 8.230 nan 0.000 0.477 23 R N 3.984 124.622 120.500 0.230 0.000 2.781 23 R HA 0.672 5.007 4.340 -0.007 0.000 0.269 23 R C -1.515 174.800 176.300 0.025 0.000 1.025 23 R CA -0.929 55.277 56.100 0.177 0.000 0.914 23 R CB 0.883 31.254 30.300 0.118 0.000 1.236 23 R HN 0.323 nan 8.270 nan 0.000 0.465 24 V N 2.304 122.118 119.914 -0.166 0.000 2.508 24 V HA 0.069 4.185 4.120 -0.007 0.000 0.281 24 V C 0.715 176.764 176.094 -0.076 0.000 1.041 24 V CA -0.071 62.005 62.300 -0.372 0.000 1.016 24 V CB 0.414 31.832 31.823 -0.676 0.000 0.984 24 V HN 0.905 nan 8.190 nan 0.000 0.478 25 W N 3.286 124.520 121.300 -0.109 0.000 3.013 25 W HA 0.686 5.342 4.660 -0.007 0.000 0.280 25 W C 0.051 176.587 176.519 0.029 0.000 1.249 25 W CA 0.354 57.694 57.345 -0.009 0.000 1.577 25 W CB 0.273 29.725 29.460 -0.013 0.000 1.057 25 W HN 0.604 nan 8.180 nan 0.000 0.613 26 A N 1.330 123.864 122.820 -0.477 0.000 2.572 26 A HA 0.675 4.991 4.320 -0.007 0.000 0.295 26 A C -2.026 175.358 177.584 -0.334 0.000 1.072 26 A CA -0.686 51.102 52.037 -0.415 0.000 0.691 26 A CB 1.034 19.668 19.000 -0.609 0.000 1.291 26 A HN 0.376 nan 8.150 nan 0.000 0.404 27 Y N -0.788 119.381 120.300 -0.218 0.000 2.553 27 Y HA 0.862 5.407 4.550 -0.008 0.000 0.347 27 Y C -0.055 175.742 175.900 -0.172 0.000 1.019 27 Y CA -1.007 57.013 58.100 -0.133 0.000 1.032 27 Y CB 1.346 39.730 38.460 -0.127 0.000 1.284 27 Y HN 1.119 nan 8.280 nan 0.000 0.466 28 G N 1.640 110.435 108.800 -0.009 0.000 2.638 28 G HA2 0.574 4.529 3.960 -0.007 0.000 0.302 28 G HA3 0.574 4.529 3.960 -0.007 0.000 0.302 28 G C -2.325 172.604 174.900 0.048 0.000 1.365 28 G CA -1.044 43.997 45.100 -0.099 0.000 0.987 28 G HN 0.990 nan 8.290 nan 0.000 0.495 29 Y N -0.638 119.677 120.300 0.024 0.000 2.524 29 Y HA 0.845 5.391 4.550 -0.008 0.000 0.347 29 Y C -0.725 175.247 175.900 0.120 0.000 1.005 29 Y CA -2.065 56.043 58.100 0.014 0.000 1.025 29 Y CB 2.245 40.575 38.460 -0.217 0.000 1.275 29 Y HN 0.624 nan 8.280 nan 0.000 0.460 30 M N 3.969 123.815 119.600 0.409 0.000 2.324 30 M HA 0.378 4.853 4.480 -0.007 0.000 0.288 30 M C -1.562 174.906 176.300 0.280 0.000 1.097 30 M CA -0.704 54.789 55.300 0.321 0.000 0.928 30 M CB 1.689 34.312 32.600 0.039 0.000 1.648 30 M HN 0.905 nan 8.290 nan 0.000 0.460 31 N N 4.305 123.085 118.700 0.134 0.000 2.434 31 N HA 0.069 4.805 4.740 -0.007 0.000 0.268 31 N C 0.693 176.140 175.510 -0.106 0.000 1.256 31 N CA 0.472 53.293 53.050 -0.382 0.000 0.914 31 N CB 0.444 38.771 38.487 -0.266 0.000 1.088 31 N HN 0.833 nan 8.380 nan 0.000 0.478 32 I N 2.845 123.317 120.570 -0.164 0.000 2.335 32 I HA -0.230 3.936 4.170 -0.007 0.000 0.251 32 I C 1.349 177.517 176.117 0.085 0.000 1.129 32 I CA 1.260 62.540 61.300 -0.033 0.000 1.402 32 I CB 0.038 37.961 38.000 -0.128 0.000 1.069 32 I HN 0.603 nan 8.210 nan 0.000 0.424 33 E N -0.472 119.699 120.200 -0.048 0.000 2.474 33 E HA -0.032 4.313 4.350 -0.007 0.000 0.195 33 E C -0.301 176.243 176.600 -0.094 0.000 1.039 33 E CA 0.068 56.423 56.400 -0.074 0.000 0.881 33 E CB 0.391 30.033 29.700 -0.097 0.000 0.970 33 E HN 0.183 nan 8.360 nan 0.000 0.486 34 D N -0.816 119.569 120.400 -0.026 0.000 2.584 34 D HA 0.078 4.713 4.640 -0.007 0.000 0.238 34 D C -0.109 176.258 176.300 0.112 0.000 1.302 34 D CA -0.244 53.740 54.000 -0.026 0.000 0.884 34 D CB -0.045 40.753 40.800 -0.004 0.000 1.456 34 D HN 0.092 nan 8.370 nan 0.000 0.528 35 H N 0.171 119.236 119.070 -0.008 0.000 2.543 35 H HA -0.049 4.503 4.556 -0.008 0.000 0.286 35 H C 1.821 177.175 175.328 0.043 0.000 1.037 35 H CA 0.954 56.994 56.048 -0.013 0.000 1.250 35 H CB 0.457 30.183 29.762 -0.060 0.000 1.373 35 H HN 0.294 nan 8.280 nan 0.000 0.580 36 S N 0.464 116.274 115.700 0.185 0.000 2.447 36 S HA -0.132 4.334 4.470 -0.007 0.000 0.233 36 S C 1.017 175.797 174.600 0.300 0.000 1.006 36 S CA 0.368 58.699 58.200 0.219 0.000 0.957 36 S CB 0.097 63.373 63.200 0.126 0.000 0.773 36 S HN 0.423 nan 8.310 nan 0.000 0.507 37 E N 0.889 121.246 120.200 0.261 0.000 1.993 37 E HA 0.398 4.743 4.350 -0.007 0.000 0.271 37 E C -1.151 175.670 176.600 0.368 0.000 1.008 37 E CA -0.727 55.833 56.400 0.266 0.000 0.814 37 E CB 0.324 30.168 29.700 0.240 0.000 1.098 37 E HN 0.627 nan 8.360 nan 0.000 0.407 38 Y N 1.431 121.769 120.300 0.063 0.000 2.689 38 Y HA 0.588 5.134 4.550 -0.006 0.000 0.333 38 Y C -1.896 173.768 175.900 -0.394 0.000 1.208 38 Y CA -1.303 56.714 58.100 -0.138 0.000 1.055 38 Y CB 1.335 39.726 38.460 -0.115 0.000 1.304 38 Y HN 0.171 nan 8.280 nan 0.000 0.455 39 K N 2.677 122.537 120.400 -0.900 0.000 2.557 39 K HA 0.573 4.889 4.320 -0.007 0.000 0.257 39 K C -2.218 174.002 176.600 -0.635 0.000 0.933 39 K CA -0.663 55.103 56.287 -0.868 0.000 0.820 39 K CB 1.692 33.694 32.500 -0.831 0.000 1.330 39 K HN 0.719 nan 8.250 nan 0.000 0.432 40 I N 2.650 122.903 120.570 -0.529 0.000 2.412 40 I HA 0.615 4.781 4.170 -0.007 0.000 0.296 40 I C 0.579 176.285 176.117 -0.685 0.000 0.987 40 I CA -0.359 60.559 61.300 -0.636 0.000 1.180 40 I CB 1.076 38.640 38.000 -0.727 0.000 1.340 40 I HN 0.834 nan 8.210 nan 0.000 0.455 41 G N 3.946 112.007 108.800 -1.233 0.000 2.684 41 G HA2 0.362 4.317 3.960 -0.007 0.000 0.290 41 G HA3 0.362 4.317 3.960 -0.007 0.000 0.290 41 G C -0.322 174.193 174.900 -0.642 0.000 1.425 41 G CA -0.502 44.053 45.100 -0.907 0.000 0.822 41 G HN 0.572 nan 8.290 nan 0.000 0.482 42 N N -1.403 117.238 118.700 -0.098 0.000 2.204 42 N HA 0.160 4.896 4.740 -0.007 0.000 0.219 42 N C 0.061 175.687 175.510 0.193 0.000 1.151 42 N CA 0.033 53.127 53.050 0.073 0.000 0.867 42 N CB 1.207 39.771 38.487 0.128 0.000 1.043 42 N HN 0.421 nan 8.380 nan 0.000 0.516 43 S N 0.216 116.120 115.700 0.339 0.000 2.561 43 S HA 0.382 4.848 4.470 -0.007 0.000 0.303 43 S C 0.474 175.180 174.600 0.177 0.000 1.110 43 S CA -0.771 57.577 58.200 0.246 0.000 1.034 43 S CB 0.943 64.270 63.200 0.212 0.000 1.010 43 S HN 0.071 nan 8.310 nan 0.000 0.482 44 L N 4.336 125.589 121.223 0.050 0.000 2.056 44 L HA 0.093 4.429 4.340 -0.007 0.000 0.207 44 L C 1.704 178.525 176.870 -0.081 0.000 1.078 44 L CA 2.113 56.903 54.840 -0.082 0.000 0.749 44 L CB -0.792 41.209 42.059 -0.096 0.000 0.901 44 L HN 0.748 nan 8.230 nan 0.000 0.433 45 D N -0.279 120.188 120.400 0.112 0.000 2.133 45 D HA -0.273 4.363 4.640 -0.007 0.000 0.192 45 D C 2.077 178.405 176.300 0.047 0.000 1.001 45 D CA 1.692 55.818 54.000 0.210 0.000 0.844 45 D CB -0.048 40.927 40.800 0.292 0.000 0.944 45 D HN 0.535 nan 8.370 nan 0.000 0.447 46 E N -0.889 119.347 120.200 0.060 0.000 2.072 46 E HA -0.162 4.184 4.350 -0.007 0.000 0.191 46 E C 2.011 178.555 176.600 -0.092 0.000 0.985 46 E CA 0.392 56.820 56.400 0.047 0.000 0.801 46 E CB -0.158 29.636 29.700 0.157 0.000 0.750 46 E HN 0.187 nan 8.360 nan 0.000 0.452 47 F N 0.704 120.362 119.950 -0.487 0.000 2.069 47 F HA -0.231 4.292 4.527 -0.008 0.000 0.298 47 F C 2.229 177.890 175.800 -0.232 0.000 1.113 47 F CA 1.636 59.282 58.000 -0.589 0.000 1.214 47 F CB -0.246 38.327 39.000 -0.712 0.000 0.978 47 F HN 0.077 nan 8.300 nan 0.000 0.474 48 M N 0.491 119.847 119.600 -0.406 0.000 2.229 48 M HA -0.022 4.454 4.480 -0.007 0.000 0.264 48 M C 2.273 178.262 176.300 -0.518 0.000 1.063 48 M CA 1.572 56.428 55.300 -0.741 0.000 1.114 48 M CB -1.005 30.586 32.600 -1.683 0.000 1.387 48 M HN 0.252 nan 8.290 nan 0.000 0.420 49 A N -1.309 121.360 122.820 -0.251 0.000 1.940 49 A HA -0.243 4.073 4.320 -0.007 0.000 0.219 49 A C 2.046 179.565 177.584 -0.109 0.000 1.176 49 A CA 1.821 53.813 52.037 -0.075 0.000 0.631 49 A CB -1.452 17.568 19.000 0.034 0.000 0.814 49 A HN 0.796 nan 8.150 nan 0.000 0.446 50 W N 0.488 121.568 121.300 -0.367 0.000 2.407 50 W HA -0.104 4.551 4.660 -0.008 0.000 0.305 50 W C 1.849 178.037 176.519 -0.551 0.000 1.196 50 W CA 1.845 58.928 57.345 -0.436 0.000 1.311 50 W CB -0.388 28.776 29.460 -0.494 0.000 1.135 50 W HN 0.071 nan 8.180 nan 0.000 0.514 51 V N 1.913 121.387 119.914 -0.734 0.000 2.324 51 V HA -0.349 3.767 4.120 -0.007 0.000 0.250 51 V C 2.230 177.928 176.094 -0.660 0.000 1.060 51 V CA 2.125 63.886 62.300 -0.898 0.000 1.042 51 V CB -1.071 30.353 31.823 -0.666 0.000 0.650 51 V HN 0.272 nan 8.190 nan 0.000 0.450 52 L N -1.065 119.894 121.223 -0.440 0.000 2.610 52 L HA -0.026 4.309 4.340 -0.007 0.000 0.232 52 L C 2.053 178.780 176.870 -0.238 0.000 1.149 52 L CA 1.061 55.752 54.840 -0.248 0.000 0.872 52 L CB -0.334 41.688 42.059 -0.061 0.000 0.992 52 L HN 0.334 nan 8.230 nan 0.000 0.447 53 K N -1.270 118.909 120.400 -0.367 0.000 2.474 53 K HA 0.060 4.376 4.320 -0.007 0.000 0.204 53 K C 1.802 178.158 176.600 -0.406 0.000 1.220 53 K CA 0.233 56.340 56.287 -0.301 0.000 0.966 53 K CB 0.632 33.007 32.500 -0.208 0.000 1.049 53 K HN 0.054 nan 8.250 nan 0.000 0.554 54 V N 0.326 119.810 119.914 -0.717 0.000 2.490 54 V HA -0.183 3.932 4.120 -0.007 0.000 0.250 54 V C 0.451 176.282 176.094 -0.438 0.000 1.061 54 V CA 0.840 62.706 62.300 -0.723 0.000 1.064 54 V CB -1.112 29.938 31.823 -1.288 0.000 0.670 54 V HN 0.378 nan 8.190 nan 0.000 0.461 55 Q N -0.111 119.440 119.800 -0.416 0.000 2.443 55 Q HA -0.154 4.181 4.340 -0.007 0.000 0.337 55 Q C 0.043 175.882 176.000 -0.268 0.000 1.401 55 Q CA 0.418 56.045 55.803 -0.294 0.000 0.943 55 Q CB -1.815 26.811 28.738 -0.186 0.000 1.177 55 Q HN 1.038 nan 8.270 nan 0.000 0.394 56 A N 0.240 122.874 122.820 -0.311 0.000 2.504 56 A HA 0.734 5.050 4.320 -0.007 0.000 0.285 56 A C -1.298 176.198 177.584 -0.146 0.000 1.261 56 A CA -0.860 51.077 52.037 -0.166 0.000 0.741 56 A CB 1.268 20.239 19.000 -0.049 0.000 1.327 56 A HN 0.173 nan 8.150 nan 0.000 0.441 57 D N 1.320 121.726 120.400 0.010 0.000 2.280 57 D HA 0.545 5.180 4.640 -0.007 0.000 0.236 57 D C -0.605 175.763 176.300 0.113 0.000 1.082 57 D CA 0.241 54.284 54.000 0.071 0.000 0.834 57 D CB 1.155 42.074 40.800 0.198 0.000 1.100 57 D HN 0.399 nan 8.370 nan 0.000 0.486 58 L N 1.844 123.072 121.223 0.008 0.000 2.334 58 L HA 0.501 4.836 4.340 -0.007 0.000 0.272 58 L C -0.779 176.057 176.870 -0.056 0.000 1.020 58 L CA -1.020 53.877 54.840 0.096 0.000 0.812 58 L CB 0.918 43.056 42.059 0.131 0.000 1.264 58 L HN 0.274 nan 8.230 nan 0.000 0.439 59 Y N 0.776 121.187 120.300 0.184 0.000 2.391 59 Y HA 0.531 5.078 4.550 -0.005 0.000 0.341 59 Y C -0.553 175.338 175.900 -0.015 0.000 0.965 59 Y CA -0.475 57.745 58.100 0.200 0.000 1.067 59 Y CB 1.941 40.503 38.460 0.171 0.000 1.199 59 Y HN 0.234 nan 8.280 nan 0.000 0.450 60 F N 0.726 120.808 119.950 0.220 0.000 2.492 60 F HA 0.357 4.880 4.527 -0.007 0.000 0.327 60 F C 0.013 175.923 175.800 0.183 0.000 1.079 60 F CA -1.112 56.959 58.000 0.120 0.000 0.967 60 F CB 1.110 40.099 39.000 -0.019 0.000 1.169 60 F HN 0.457 nan 8.300 nan 0.000 0.472 61 H N 2.598 121.780 119.070 0.187 0.000 2.864 61 H HA 0.213 4.765 4.556 -0.007 0.000 0.281 61 H C -0.050 175.336 175.328 0.097 0.000 1.093 61 H CA 0.170 56.283 56.048 0.107 0.000 1.453 61 H CB 0.022 29.804 29.762 0.034 0.000 1.462 61 H HN 0.539 nan 8.280 nan 0.000 0.480 62 N N 3.595 122.264 118.700 -0.053 0.000 2.917 62 N HA -0.184 4.552 4.740 -0.007 0.000 0.252 62 N C 0.430 175.928 175.510 -0.020 0.000 1.097 62 N CA 0.313 53.324 53.050 -0.064 0.000 0.669 62 N CB -1.291 37.160 38.487 -0.060 0.000 0.957 62 N HN 0.550 nan 8.380 nan 0.000 0.566 63 L N 1.262 122.476 121.223 -0.014 0.000 2.127 63 L HA -0.060 4.276 4.340 -0.007 0.000 0.211 63 L C 2.255 178.873 176.870 -0.421 0.000 1.089 63 L CA 2.447 57.245 54.840 -0.070 0.000 0.757 63 L CB -0.397 41.729 42.059 0.112 0.000 0.899 63 L HN 0.515 nan 8.230 nan 0.000 0.434 64 K N -1.534 118.524 120.400 -0.569 0.000 2.107 64 K HA -0.292 4.024 4.320 -0.007 0.000 0.211 64 K C 2.033 178.117 176.600 -0.859 0.000 1.049 64 K CA 2.265 57.821 56.287 -1.219 0.000 0.927 64 K CB -0.348 31.810 32.500 -0.570 0.000 0.714 64 K HN 0.373 nan 8.250 nan 0.000 0.452 65 F N 0.216 119.883 119.950 -0.471 0.000 2.092 65 F HA 0.057 4.580 4.527 -0.007 0.000 0.286 65 F C 2.131 177.890 175.800 -0.067 0.000 1.116 65 F CA 1.348 59.224 58.000 -0.208 0.000 1.185 65 F CB -0.682 38.277 39.000 -0.069 0.000 1.034 65 F HN 0.039 nan 8.300 nan 0.000 0.479 66 A N 0.388 123.221 122.820 0.021 0.000 1.986 66 A HA -0.117 4.199 4.320 -0.007 0.000 0.220 66 A C 2.379 179.837 177.584 -0.211 0.000 1.171 66 A CA 1.746 53.699 52.037 -0.140 0.000 0.640 66 A CB -1.918 16.551 19.000 -0.885 0.000 0.811 66 A HN 0.588 nan 8.150 nan 0.000 0.451 67 G N -0.455 108.117 108.800 -0.380 0.000 2.442 67 G HA2 -0.047 3.908 3.960 -0.007 0.000 0.219 67 G HA3 -0.047 3.908 3.960 -0.007 0.000 0.219 67 G C 1.721 176.553 174.900 -0.114 0.000 1.141 67 G CA 1.419 46.355 45.100 -0.273 0.000 0.763 67 G HN 0.842 nan 8.290 nan 0.000 0.554 68 A N 0.264 122.902 122.820 -0.304 0.000 1.933 68 A HA 0.129 4.445 4.320 -0.007 0.000 0.218 68 A C 2.153 179.614 177.584 -0.206 0.000 1.175 68 A CA 1.340 53.262 52.037 -0.191 0.000 0.628 68 A CB -0.483 18.285 19.000 -0.388 0.000 0.814 68 A HN 0.317 nan 8.150 nan 0.000 0.444 69 F N -0.130 119.734 119.950 -0.143 0.000 2.163 69 F HA -0.044 4.478 4.527 -0.007 0.000 0.297 69 F C 2.144 177.956 175.800 0.021 0.000 1.094 69 F CA 1.234 59.185 58.000 -0.082 0.000 1.290 69 F CB -0.368 38.549 39.000 -0.138 0.000 1.017 69 F HN 0.107 nan 8.300 nan 0.000 0.483 70 I N -0.025 120.680 120.570 0.225 0.000 2.179 70 I HA -0.306 3.860 4.170 -0.007 0.000 0.242 70 I C 2.238 178.416 176.117 0.102 0.000 1.088 70 I CA 1.507 62.906 61.300 0.164 0.000 1.357 70 I CB -0.469 37.583 38.000 0.086 0.000 1.051 70 I HN 0.093 nan 8.210 nan 0.000 0.409 71 I N 0.402 121.004 120.570 0.054 0.000 2.439 71 I HA -0.231 3.935 4.170 -0.007 0.000 0.251 71 I C 2.212 178.323 176.117 -0.010 0.000 1.139 71 I CA 0.928 62.190 61.300 -0.063 0.000 1.438 71 I CB -0.553 37.463 38.000 0.027 0.000 1.085 71 I HN 0.307 nan 8.210 nan 0.000 0.427 72 N N 0.305 119.022 118.700 0.027 0.000 2.104 72 N HA -0.242 4.493 4.740 -0.007 0.000 0.190 72 N C 1.665 177.223 175.510 0.080 0.000 1.024 72 N CA 1.619 54.678 53.050 0.014 0.000 0.853 72 N CB -0.250 38.212 38.487 -0.041 0.000 1.008 72 N HN 0.443 nan 8.380 nan 0.000 0.424 73 W N 2.163 123.447 121.300 -0.028 0.000 2.353 73 W HA -0.059 4.597 4.660 -0.006 0.000 0.319 73 W C 2.214 178.724 176.519 -0.014 0.000 1.207 73 W CA 1.004 58.344 57.345 -0.007 0.000 1.291 73 W CB -0.569 28.895 29.460 0.007 0.000 1.159 73 W HN -0.046 nan 8.180 nan 0.000 0.478 74 L N 0.503 121.904 121.223 0.296 0.000 2.021 74 L HA -0.300 4.036 4.340 -0.007 0.000 0.215 74 L C 2.538 179.465 176.870 0.094 0.000 1.074 74 L CA 1.687 56.603 54.840 0.126 0.000 0.760 74 L CB -0.935 40.992 42.059 -0.219 0.000 0.889 74 L HN 0.016 nan 8.230 nan 0.000 0.433 75 E N 0.040 120.269 120.200 0.048 0.000 2.268 75 E HA -0.144 4.202 4.350 -0.007 0.000 0.195 75 E C 1.978 178.581 176.600 0.005 0.000 0.995 75 E CA 0.901 57.353 56.400 0.087 0.000 0.836 75 E CB -0.009 29.737 29.700 0.077 0.000 0.763 75 E HN 0.520 nan 8.360 nan 0.000 0.491 76 R N 0.366 120.802 120.500 -0.106 0.000 2.334 76 R HA 0.168 4.504 4.340 -0.007 0.000 0.216 76 R C 0.542 176.670 176.300 -0.286 0.000 0.905 76 R CA 0.006 56.002 56.100 -0.173 0.000 1.064 76 R CB 0.395 30.580 30.300 -0.192 0.000 1.046 76 R HN -0.013 nan 8.270 nan 0.000 0.508 77 N N 0.034 118.543 118.700 -0.319 0.000 2.536 77 N HA 0.097 4.833 4.740 -0.007 0.000 0.286 77 N C 0.039 175.520 175.510 -0.049 0.000 1.577 77 N CA 0.389 53.225 53.050 -0.357 0.000 0.883 77 N CB 1.946 39.820 38.487 -1.021 0.000 1.390 77 N HN 0.299 nan 8.380 nan 0.000 0.491 78 G N 0.518 109.306 108.800 -0.020 0.000 2.141 78 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.231 78 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.231 78 G C -0.291 174.516 174.900 -0.156 0.000 0.984 78 G CA -0.209 44.837 45.100 -0.089 0.000 0.660 78 G HN 0.261 nan 8.290 nan 0.000 0.525 79 F N 0.452 120.438 119.950 0.059 0.000 2.470 79 F HA 0.783 5.306 4.527 -0.007 0.000 0.329 79 F C 0.679 176.623 175.800 0.241 0.000 1.072 79 F CA -0.557 57.543 58.000 0.166 0.000 0.989 79 F CB 1.791 40.933 39.000 0.238 0.000 1.193 79 F HN -0.081 nan 8.300 nan 0.000 0.481 80 K N 0.545 121.202 120.400 0.427 0.000 2.482 80 K HA 0.206 4.522 4.320 -0.007 0.000 0.257 80 K C -1.799 174.838 176.600 0.062 0.000 0.969 80 K CA -0.949 55.527 56.287 0.314 0.000 0.842 80 K CB 2.334 34.924 32.500 0.151 0.000 1.359 80 K HN 0.658 nan 8.250 nan 0.000 0.441 81 W N 1.890 122.978 121.300 -0.354 0.000 2.253 81 W HA 0.226 4.882 4.660 -0.008 0.000 0.322 81 W C -0.212 176.111 176.519 -0.327 0.000 1.342 81 W CA 0.809 57.701 57.345 -0.754 0.000 1.218 81 W CB 0.790 29.915 29.460 -0.558 0.000 1.205 81 W HN 0.379 nan 8.180 nan 0.000 0.551 82 S N 4.280 119.273 115.700 -1.179 0.000 2.546 82 S HA 0.590 5.056 4.470 -0.007 0.000 0.272 82 S C 0.204 173.961 174.600 -1.405 0.000 1.140 82 S CA -0.166 57.425 58.200 -1.014 0.000 0.920 82 S CB 1.429 64.367 63.200 -0.438 0.000 1.083 82 S HN 0.855 nan 8.310 nan 0.000 0.476 83 A N 2.719 124.804 122.820 -1.226 0.000 2.208 83 A HA 0.202 4.518 4.320 -0.007 0.000 0.209 83 A C 0.914 178.298 177.584 -0.333 0.000 1.161 83 A CA 0.625 52.255 52.037 -0.679 0.000 0.782 83 A CB -0.162 18.677 19.000 -0.267 0.000 0.816 83 A HN 0.786 nan 8.150 nan 0.000 0.477 84 D N -0.393 119.832 120.400 -0.291 0.000 2.340 84 D HA 0.221 4.857 4.640 -0.007 0.000 0.217 84 D C 1.166 177.399 176.300 -0.113 0.000 1.081 84 D CA 0.820 54.727 54.000 -0.155 0.000 0.842 84 D CB 0.034 40.763 40.800 -0.117 0.000 0.934 84 D HN 0.453 nan 8.370 nan 0.000 0.511 85 G N 1.771 110.484 108.800 -0.144 0.000 2.323 85 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.292 85 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.292 85 G C 0.372 175.305 174.900 0.055 0.000 1.040 85 G CA 0.085 45.153 45.100 -0.054 0.000 0.942 85 G HN 0.309 nan 8.290 nan 0.000 0.506 86 L N -0.342 120.881 121.223 -0.000 0.000 2.472 86 L HA 0.308 4.643 4.340 -0.007 0.000 0.260 86 L C -1.401 175.512 176.870 0.072 0.000 1.209 86 L CA -1.972 52.899 54.840 0.053 0.000 0.817 86 L CB 0.288 42.339 42.059 -0.014 0.000 1.106 86 L HN -0.026 nan 8.230 nan 0.000 0.479 87 P HA 0.013 nan 4.420 nan 0.000 0.269 87 P C -0.467 176.813 177.300 -0.034 0.000 1.209 87 P CA 0.036 63.157 63.100 0.035 0.000 0.776 87 P CB 0.243 31.965 31.700 0.037 0.000 0.876 88 N N -1.324 117.326 118.700 -0.082 0.000 2.721 88 N HA -0.137 4.598 4.740 -0.007 0.000 0.249 88 N C -0.097 175.355 175.510 -0.096 0.000 1.072 88 N CA 1.522 54.338 53.050 -0.389 0.000 0.710 88 N CB -1.507 36.681 38.487 -0.498 0.000 0.993 88 N HN 0.665 nan 8.380 nan 0.000 0.547 89 T N -2.690 111.992 114.554 0.213 0.000 2.887 89 T HA 0.733 5.079 4.350 -0.007 0.000 0.292 89 T C -0.618 174.301 174.700 0.366 0.000 1.087 89 T CA -0.907 61.349 62.100 0.259 0.000 1.009 89 T CB 2.412 71.271 68.868 -0.015 0.000 1.203 89 T HN 0.230 nan 8.240 nan 0.000 0.518 90 Y N 0.053 120.407 120.300 0.090 0.000 2.477 90 Y HA 0.820 5.366 4.550 -0.007 0.000 0.347 90 Y C -0.764 175.009 175.900 -0.211 0.000 0.981 90 Y CA -1.207 56.892 58.100 -0.001 0.000 1.033 90 Y CB 1.328 39.821 38.460 0.055 0.000 1.245 90 Y HN 0.801 nan 8.280 nan 0.000 0.455 91 N N 1.152 119.724 118.700 -0.213 0.000 2.443 91 N HA 0.745 5.480 4.740 -0.007 0.000 0.293 91 N C -1.205 174.338 175.510 0.055 0.000 1.159 91 N CA -0.048 52.781 53.050 -0.370 0.000 0.904 91 N CB 2.001 40.313 38.487 -0.292 0.000 1.214 91 N HN 0.976 nan 8.380 nan 0.000 0.513 92 T N -1.204 113.489 114.554 0.233 0.000 2.900 92 T HA 0.584 4.930 4.350 -0.007 0.000 0.303 92 T C -0.654 174.169 174.700 0.205 0.000 1.142 92 T CA -0.738 61.517 62.100 0.258 0.000 1.007 92 T CB 0.443 69.490 68.868 0.297 0.000 1.156 92 T HN 0.323 nan 8.240 nan 0.000 0.490 93 I N 2.415 123.067 120.570 0.138 0.000 2.405 93 I HA 0.463 4.629 4.170 -0.007 0.000 0.280 93 I C -0.806 175.385 176.117 0.124 0.000 1.027 93 I CA -0.725 60.646 61.300 0.119 0.000 1.161 93 I CB 0.881 38.946 38.000 0.107 0.000 1.300 93 I HN 0.525 nan 8.210 nan 0.000 0.463 94 I N 4.963 125.539 120.570 0.010 0.000 2.466 94 I HA 0.301 4.466 4.170 -0.007 0.000 0.289 94 I C 0.518 176.625 176.117 -0.017 0.000 1.026 94 I CA -0.482 60.753 61.300 -0.108 0.000 1.078 94 I CB 2.234 39.946 38.000 -0.480 0.000 1.249 94 I HN 0.543 nan 8.210 nan 0.000 0.429 95 S N 5.837 121.590 115.700 0.089 0.000 2.634 95 S HA 0.294 4.760 4.470 -0.007 0.000 0.261 95 S C 1.181 175.787 174.600 0.009 0.000 1.271 95 S CA -0.365 57.885 58.200 0.083 0.000 0.985 95 S CB 1.367 64.685 63.200 0.196 0.000 0.968 95 S HN 0.767 nan 8.310 nan 0.000 0.568 96 R N -0.298 120.208 120.500 0.011 0.000 2.120 96 R HA -0.021 4.315 4.340 -0.007 0.000 0.234 96 R C 1.323 177.620 176.300 -0.006 0.000 1.123 96 R CA 1.308 57.404 56.100 -0.005 0.000 0.975 96 R CB -0.303 29.998 30.300 0.003 0.000 0.866 96 R HN 0.681 nan 8.270 nan 0.000 0.446 97 M N -0.704 118.906 119.600 0.017 0.000 2.561 97 M HA 0.152 4.628 4.480 -0.007 0.000 0.238 97 M C 0.925 177.232 176.300 0.011 0.000 1.131 97 M CA 0.818 56.129 55.300 0.019 0.000 1.046 97 M CB 0.424 33.048 32.600 0.041 0.000 1.532 97 M HN 0.394 nan 8.290 nan 0.000 0.497 98 G N 1.643 110.438 108.800 -0.009 0.000 2.137 98 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.237 98 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.237 98 G C -0.153 174.841 174.900 0.157 0.000 1.002 98 G CA -0.113 44.982 45.100 -0.009 0.000 0.702 98 G HN 0.520 nan 8.290 nan 0.000 0.515 99 Q N -1.040 118.842 119.800 0.136 0.000 2.256 99 Q HA 0.529 4.865 4.340 -0.007 0.000 0.254 99 Q C -0.536 175.558 176.000 0.156 0.000 0.916 99 Q CA -0.531 55.343 55.803 0.117 0.000 0.932 99 Q CB 1.008 29.747 28.738 0.000 0.000 1.207 99 Q HN 0.354 nan 8.270 nan 0.000 0.426 100 W N 1.901 123.067 121.300 -0.223 0.000 2.478 100 W HA 0.304 4.960 4.660 -0.008 0.000 0.318 100 W C -0.200 176.183 176.519 -0.226 0.000 1.062 100 W CA -0.434 56.854 57.345 -0.096 0.000 1.210 100 W CB 0.456 29.903 29.460 -0.021 0.000 1.325 100 W HN 0.720 nan 8.180 nan 0.000 0.496 101 Y N 0.845 121.304 120.300 0.265 0.000 2.589 101 Y HA 0.396 4.941 4.550 -0.008 0.000 0.271 101 Y C 0.672 176.702 175.900 0.217 0.000 1.107 101 Y CA -0.162 58.076 58.100 0.230 0.000 1.273 101 Y CB 0.603 39.166 38.460 0.172 0.000 1.266 101 Y HN 0.226 nan 8.280 nan 0.000 0.504 102 M N 0.239 120.015 119.600 0.293 0.000 2.471 102 M HA 0.468 4.944 4.480 -0.007 0.000 0.284 102 M C -2.447 173.907 176.300 0.090 0.000 1.203 102 M CA -0.411 54.936 55.300 0.078 0.000 0.915 102 M CB 2.322 34.946 32.600 0.041 0.000 1.734 102 M HN -0.053 nan 8.290 nan 0.000 0.485 103 I N 2.806 123.379 120.570 0.005 0.000 2.497 103 I HA 0.295 4.461 4.170 -0.007 0.000 0.284 103 I C -1.321 174.792 176.117 -0.007 0.000 1.060 103 I CA -0.613 60.737 61.300 0.082 0.000 1.071 103 I CB 1.774 39.854 38.000 0.133 0.000 1.216 103 I HN 0.504 nan 8.210 nan 0.000 0.442 104 D N 8.016 128.440 120.400 0.040 0.000 2.373 104 D HA 0.423 5.059 4.640 -0.007 0.000 0.227 104 D C -0.558 175.788 176.300 0.077 0.000 1.091 104 D CA -0.212 53.807 54.000 0.032 0.000 0.840 104 D CB 1.073 41.901 40.800 0.047 0.000 1.060 104 D HN 0.352 nan 8.370 nan 0.000 0.502 105 I N 4.126 124.718 120.570 0.038 0.000 2.306 105 I HA 0.161 4.327 4.170 -0.007 0.000 0.288 105 I C 0.285 176.461 176.117 0.098 0.000 1.036 105 I CA -0.802 60.521 61.300 0.038 0.000 1.221 105 I CB 1.141 39.065 38.000 -0.127 0.000 1.385 105 I HN 0.319 nan 8.210 nan 0.000 0.472 106 C N 7.282 126.669 119.300 0.144 0.000 2.347 106 C HA 0.420 4.876 4.460 -0.007 0.000 0.353 106 C C 1.247 176.319 174.990 0.138 0.000 1.273 106 C CA -0.333 58.725 59.018 0.068 0.000 1.861 106 C CB 0.051 27.769 27.740 -0.036 0.000 2.420 106 C HN 0.833 nan 8.230 nan 0.000 0.542 107 L N 5.101 126.353 121.223 0.048 0.000 2.357 107 L HA 0.501 4.837 4.340 -0.007 0.000 0.211 107 L C 1.478 178.335 176.870 -0.022 0.000 1.075 107 L CA 1.486 56.361 54.840 0.057 0.000 0.830 107 L CB -0.468 41.618 42.059 0.045 0.000 0.996 107 L HN 1.048 nan 8.230 nan 0.000 0.467 108 G N -2.678 106.045 108.800 -0.128 0.000 2.360 108 G HA2 0.238 4.193 3.960 -0.007 0.000 0.276 108 G HA3 0.238 4.193 3.960 -0.007 0.000 0.276 108 G C -2.036 172.653 174.900 -0.352 0.000 1.256 108 G CA -0.648 44.397 45.100 -0.092 0.000 0.890 108 G HN -0.247 nan 8.290 nan 0.000 0.486 109 Y N 0.044 120.336 120.300 -0.014 0.000 2.492 109 Y HA 0.678 5.224 4.550 -0.007 0.000 0.346 109 Y C 0.161 176.056 175.900 -0.008 0.000 0.997 109 Y CA -0.793 57.298 58.100 -0.016 0.000 1.025 109 Y CB 2.679 41.123 38.460 -0.028 0.000 1.263 109 Y HN 0.297 nan 8.280 nan 0.000 0.454 110 K N 2.443 122.919 120.400 0.127 0.000 2.404 110 K HA 0.511 4.827 4.320 -0.007 0.000 0.257 110 K C 0.388 177.042 176.600 0.091 0.000 1.026 110 K CA 0.172 56.510 56.287 0.084 0.000 0.951 110 K CB 1.102 33.628 32.500 0.044 0.000 1.203 110 K HN 0.951 nan 8.250 nan 0.000 0.446 111 G N 2.929 111.776 108.800 0.078 0.000 2.531 111 G HA2 -0.374 3.582 3.960 -0.007 0.000 0.274 111 G HA3 -0.374 3.582 3.960 -0.007 0.000 0.274 111 G C 0.660 175.601 174.900 0.068 0.000 1.159 111 G CA 0.129 45.262 45.100 0.055 0.000 0.969 111 G HN 0.608 nan 8.290 nan 0.000 0.554 112 K N 1.083 121.517 120.400 0.057 0.000 2.296 112 K HA 0.042 4.357 4.320 -0.007 0.000 0.200 112 K C 1.603 178.297 176.600 0.158 0.000 1.048 112 K CA 0.915 57.236 56.287 0.058 0.000 0.966 112 K CB 0.019 32.537 32.500 0.031 0.000 0.754 112 K HN 0.623 nan 8.250 nan 0.000 0.466 113 R N 1.767 122.358 120.500 0.152 0.000 2.390 113 R HA 0.116 4.452 4.340 -0.007 0.000 0.291 113 R C -0.572 175.807 176.300 0.132 0.000 1.070 113 R CA -0.448 55.734 56.100 0.136 0.000 1.014 113 R CB 0.772 31.119 30.300 0.078 0.000 1.007 113 R HN -0.222 nan 8.270 nan 0.000 0.466 114 K N 3.655 124.053 120.400 -0.004 0.000 2.270 114 K HA 0.146 4.462 4.320 -0.007 0.000 0.276 114 K C -0.585 175.894 176.600 -0.202 0.000 1.023 114 K CA -0.540 55.487 56.287 -0.432 0.000 0.955 114 K CB 0.654 32.810 32.500 -0.574 0.000 0.975 114 K HN 0.527 nan 8.250 nan 0.000 0.471 115 I N 5.728 126.123 120.570 -0.290 0.000 2.354 115 I HA 0.264 4.430 4.170 -0.007 0.000 0.286 115 I C -0.356 175.775 176.117 0.023 0.000 1.007 115 I CA -0.271 60.992 61.300 -0.062 0.000 1.167 115 I CB 0.338 38.279 38.000 -0.098 0.000 1.320 115 I HN 0.848 nan 8.210 nan 0.000 0.458 116 H N 1.889 120.861 119.070 -0.163 0.000 3.003 116 H HA 0.644 5.196 4.556 -0.007 0.000 0.327 116 H C -1.273 173.964 175.328 -0.152 0.000 1.353 116 H CA -0.893 55.068 56.048 -0.145 0.000 1.142 116 H CB 1.490 31.171 29.762 -0.136 0.000 1.864 116 H HN 0.242 nan 8.280 nan 0.000 0.529 117 T N 2.048 116.471 114.554 -0.218 0.000 2.824 117 T HA 0.450 4.796 4.350 -0.007 0.000 0.282 117 T C -0.799 173.750 174.700 -0.251 0.000 0.993 117 T CA -0.722 61.185 62.100 -0.322 0.000 0.967 117 T CB 1.496 70.150 68.868 -0.357 0.000 0.960 117 T HN 0.438 nan 8.240 nan 0.000 0.441 118 V N 4.904 124.650 119.914 -0.281 0.000 2.513 118 V HA 0.567 4.683 4.120 -0.007 0.000 0.299 118 V C -0.218 175.662 176.094 -0.357 0.000 1.035 118 V CA -0.860 61.259 62.300 -0.302 0.000 0.889 118 V CB 1.576 33.215 31.823 -0.306 0.000 0.988 118 V HN 0.766 nan 8.190 nan 0.000 0.440 119 I N 4.480 124.828 120.570 -0.371 0.000 2.433 119 I HA 0.542 4.708 4.170 -0.007 0.000 0.292 119 I C -1.008 174.901 176.117 -0.348 0.000 1.001 119 I CA -0.553 60.625 61.300 -0.204 0.000 1.119 119 I CB 1.636 39.658 38.000 0.037 0.000 1.289 119 I HN 0.521 nan 8.210 nan 0.000 0.438 120 Y N 2.173 122.423 120.300 -0.082 0.000 2.659 120 Y HA 0.351 4.898 4.550 -0.006 0.000 0.333 120 Y C -0.137 175.860 175.900 0.161 0.000 1.064 120 Y CA -0.844 57.246 58.100 -0.017 0.000 1.141 120 Y CB 1.299 39.608 38.460 -0.251 0.000 1.316 120 Y HN 0.401 nan 8.280 nan 0.000 0.509 121 D N -0.052 120.593 120.400 0.408 0.000 2.373 121 D HA 0.147 4.783 4.640 -0.007 0.000 0.227 121 D C 0.648 177.157 176.300 0.348 0.000 1.091 121 D CA -0.110 54.072 54.000 0.304 0.000 0.840 121 D CB 1.261 42.144 40.800 0.138 0.000 1.060 121 D HN 0.565 nan 8.370 nan 0.000 0.502 122 S N 3.292 119.233 115.700 0.403 0.000 2.447 122 S HA -0.162 4.303 4.470 -0.007 0.000 0.233 122 S C 1.863 176.571 174.600 0.180 0.000 1.006 122 S CA 0.078 58.484 58.200 0.345 0.000 0.957 122 S CB -0.117 63.295 63.200 0.353 0.000 0.773 122 S HN 0.452 nan 8.310 nan 0.000 0.507 123 L N 1.221 122.405 121.223 -0.066 0.000 2.131 123 L HA 0.110 4.446 4.340 -0.007 0.000 0.210 123 L C 2.227 179.022 176.870 -0.124 0.000 1.092 123 L CA 1.679 56.334 54.840 -0.309 0.000 0.759 123 L CB -0.636 41.151 42.059 -0.452 0.000 0.903 123 L HN 0.139 nan 8.230 nan 0.000 0.435 124 K N -0.840 119.543 120.400 -0.028 0.000 2.288 124 K HA -0.043 4.272 4.320 -0.007 0.000 0.201 124 K C 1.975 178.593 176.600 0.030 0.000 1.048 124 K CA 0.916 57.204 56.287 0.001 0.000 0.956 124 K CB 0.050 32.590 32.500 0.068 0.000 0.746 124 K HN 0.224 nan 8.250 nan 0.000 0.461 125 K N -0.495 119.941 120.400 0.059 0.000 2.211 125 K HA 0.152 4.467 4.320 -0.007 0.000 0.201 125 K C -0.062 176.560 176.600 0.037 0.000 1.052 125 K CA 0.581 56.893 56.287 0.042 0.000 0.973 125 K CB 0.467 32.998 32.500 0.050 0.000 0.766 125 K HN 0.050 nan 8.250 nan 0.000 0.466 126 L N 2.715 123.969 121.223 0.051 0.000 2.454 126 L HA 0.257 4.593 4.340 -0.007 0.000 0.258 126 L C -2.524 174.326 176.870 -0.034 0.000 1.025 126 L CA -1.657 53.246 54.840 0.104 0.000 0.901 126 L CB 1.845 44.006 42.059 0.170 0.000 1.210 126 L HN -0.183 nan 8.230 nan 0.000 0.457 127 P HA 0.273 nan 4.420 nan 0.000 0.220 127 P C -0.983 175.760 177.300 -0.929 0.000 1.806 127 P CA 0.118 62.863 63.100 -0.591 0.000 0.976 127 P CB -0.401 30.985 31.700 -0.524 0.000 1.952 128 F N -0.391 119.607 119.950 0.079 0.000 2.662 128 F HA 0.528 5.051 4.527 -0.006 0.000 0.312 128 F C -2.387 173.505 175.800 0.153 0.000 1.113 128 F CA -3.011 55.040 58.000 0.086 0.000 0.951 128 F CB 0.355 39.407 39.000 0.086 0.000 1.344 128 F HN -0.252 nan 8.300 nan 0.000 0.462 129 P HA 0.092 nan 4.420 nan 0.000 0.269 129 P C 0.831 178.230 177.300 0.164 0.000 1.215 129 P CA -0.086 63.144 63.100 0.217 0.000 0.780 129 P CB 0.743 32.507 31.700 0.106 0.000 0.898 130 V N 1.958 121.896 119.914 0.039 0.000 2.282 130 V HA -0.295 3.821 4.120 -0.007 0.000 0.249 130 V C 2.270 178.315 176.094 -0.082 0.000 1.057 130 V CA 2.051 64.260 62.300 -0.152 0.000 1.032 130 V CB -0.955 30.732 31.823 -0.227 0.000 0.645 130 V HN 0.557 nan 8.190 nan 0.000 0.447 131 K N 0.309 120.686 120.400 -0.039 0.000 2.089 131 K HA -0.240 4.076 4.320 -0.007 0.000 0.210 131 K C 2.154 178.742 176.600 -0.021 0.000 1.048 131 K CA 1.858 58.129 56.287 -0.027 0.000 0.926 131 K CB -0.412 32.078 32.500 -0.016 0.000 0.714 131 K HN 0.478 nan 8.250 nan 0.000 0.448 132 K N -0.076 120.323 120.400 -0.003 0.000 2.116 132 K HA 0.012 4.328 4.320 -0.007 0.000 0.203 132 K C 2.009 178.575 176.600 -0.057 0.000 1.052 132 K CA 0.856 57.131 56.287 -0.021 0.000 0.952 132 K CB -0.049 32.456 32.500 0.008 0.000 0.729 132 K HN 0.023 nan 8.250 nan 0.000 0.446 133 I N 1.426 121.961 120.570 -0.058 0.000 2.118 133 I HA -0.340 3.826 4.170 -0.007 0.000 0.241 133 I C 2.465 178.542 176.117 -0.067 0.000 1.070 133 I CA 1.470 62.687 61.300 -0.137 0.000 1.327 133 I CB -0.424 37.412 38.000 -0.274 0.000 1.034 133 I HN 0.265 nan 8.210 nan 0.000 0.405 134 A N 0.717 123.490 122.820 -0.078 0.000 1.869 134 A HA -0.351 3.965 4.320 -0.007 0.000 0.218 134 A C 2.387 179.985 177.584 0.024 0.000 1.203 134 A CA 2.546 54.566 52.037 -0.030 0.000 0.638 134 A CB -0.816 18.160 19.000 -0.041 0.000 0.831 134 A HN 0.429 nan 8.150 nan 0.000 0.450 135 K N -0.904 119.501 120.400 0.008 0.000 1.991 135 K HA -0.238 4.078 4.320 -0.007 0.000 0.212 135 K C 1.504 178.118 176.600 0.022 0.000 1.049 135 K CA 1.983 58.274 56.287 0.007 0.000 0.932 135 K CB -0.342 32.151 32.500 -0.011 0.000 0.717 135 K HN 0.412 nan 8.250 nan 0.000 0.441 136 D N -0.167 120.252 120.400 0.032 0.000 2.144 136 D HA -0.118 4.517 4.640 -0.007 0.000 0.200 136 D C 1.410 177.737 176.300 0.046 0.000 0.978 136 D CA 0.990 54.996 54.000 0.010 0.000 0.833 136 D CB -0.136 40.630 40.800 -0.057 0.000 0.961 136 D HN 0.221 nan 8.370 nan 0.000 0.470 137 F N 0.706 120.603 119.950 -0.089 0.000 2.773 137 F HA 0.163 4.689 4.527 -0.001 0.000 0.304 137 F C 0.535 176.311 175.800 -0.039 0.000 1.129 137 F CA -0.082 57.885 58.000 -0.055 0.000 1.378 137 F CB -0.334 38.640 39.000 -0.043 0.000 1.095 137 F HN -0.258 nan 8.300 nan 0.000 0.565 138 K N 0.881 121.342 120.400 0.102 0.000 3.257 138 K HA -0.204 4.112 4.320 -0.007 0.000 0.270 138 K C -0.670 175.963 176.600 0.056 0.000 0.984 138 K CA 0.202 56.519 56.287 0.050 0.000 0.739 138 K CB -1.930 30.580 32.500 0.018 0.000 1.351 138 K HN 0.303 nan 8.250 nan 0.000 0.463 139 L N -0.057 121.200 121.223 0.056 0.000 2.319 139 L HA 0.353 4.689 4.340 -0.007 0.000 0.267 139 L C 0.751 177.623 176.870 0.003 0.000 1.011 139 L CA -1.115 53.742 54.840 0.029 0.000 0.818 139 L CB 1.854 43.923 42.059 0.017 0.000 1.316 139 L HN -0.019 nan 8.230 nan 0.000 0.432 140 T N 1.663 116.212 114.554 -0.009 0.000 2.817 140 T HA 0.248 4.594 4.350 -0.007 0.000 0.295 140 T C -0.365 174.320 174.700 -0.025 0.000 0.958 140 T CA 0.006 62.096 62.100 -0.017 0.000 1.157 140 T CB 0.902 69.757 68.868 -0.022 0.000 0.898 140 T HN 0.292 nan 8.240 nan 0.000 0.536 141 V N 6.316 126.222 119.914 -0.012 0.000 2.577 141 V HA 0.472 4.588 4.120 -0.007 0.000 0.303 141 V C -0.570 175.538 176.094 0.022 0.000 1.042 141 V CA -1.034 61.265 62.300 -0.001 0.000 0.872 141 V CB 1.379 33.200 31.823 -0.004 0.000 0.998 141 V HN 0.801 nan 8.190 nan 0.000 0.423 142 L N 6.560 127.814 121.223 0.052 0.000 2.416 142 L HA 0.406 4.742 4.340 -0.007 0.000 0.272 142 L C 0.652 177.620 176.870 0.164 0.000 1.161 142 L CA -0.127 54.764 54.840 0.086 0.000 0.845 142 L CB 0.556 42.645 42.059 0.050 0.000 1.119 142 L HN 0.566 nan 8.230 nan 0.000 0.464 143 K N 1.972 122.450 120.400 0.131 0.000 2.202 143 K HA 0.503 4.819 4.320 -0.007 0.000 0.264 143 K C 0.498 177.221 176.600 0.205 0.000 1.010 143 K CA 0.299 56.660 56.287 0.122 0.000 0.940 143 K CB 0.998 33.541 32.500 0.071 0.000 0.983 143 K HN 0.835 nan 8.250 nan 0.000 0.475 144 G N 1.380 110.242 108.800 0.103 0.000 2.681 144 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.220 144 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.220 144 G C -1.063 173.714 174.900 -0.205 0.000 1.353 144 G CA -0.239 44.886 45.100 0.042 0.000 0.872 144 G HN 0.674 nan 8.290 nan 0.000 0.557 145 D N -1.788 118.360 120.400 -0.420 0.000 2.665 145 D HA 0.535 5.171 4.640 -0.007 0.000 0.287 145 D C 0.219 176.125 176.300 -0.657 0.000 1.266 145 D CA -0.538 52.987 54.000 -0.791 0.000 0.830 145 D CB 1.549 42.138 40.800 -0.352 0.000 1.356 145 D HN 0.590 nan 8.370 nan 0.000 0.437 146 I N 1.336 121.610 120.570 -0.493 0.000 2.710 146 I HA -0.030 4.136 4.170 -0.007 0.000 0.286 146 I C 0.415 176.528 176.117 -0.007 0.000 1.181 146 I CA 0.191 61.450 61.300 -0.067 0.000 1.430 146 I CB 0.361 38.444 38.000 0.139 0.000 1.367 146 I HN 0.231 nan 8.210 nan 0.000 0.577 147 D N 5.770 126.169 120.400 -0.002 0.000 2.349 147 D HA -0.100 4.536 4.640 -0.007 0.000 0.266 147 D C 0.462 176.713 176.300 -0.082 0.000 1.293 147 D CA 0.342 54.288 54.000 -0.090 0.000 0.926 147 D CB 0.403 41.114 40.800 -0.148 0.000 1.090 147 D HN 0.412 nan 8.370 nan 0.000 0.502 148 Y N 5.046 125.256 120.300 -0.149 0.000 2.176 148 Y HA -0.070 4.476 4.550 -0.007 0.000 0.291 148 Y C 0.589 176.467 175.900 -0.038 0.000 1.122 148 Y CA 1.058 59.142 58.100 -0.027 0.000 1.128 148 Y CB -0.335 38.149 38.460 0.040 0.000 1.005 148 Y HN 0.550 nan 8.280 nan 0.000 0.509 149 H N 0.861 119.915 119.070 -0.026 0.000 2.864 149 H HA 0.478 5.029 4.556 -0.007 0.000 0.281 149 H C -0.658 174.586 175.328 -0.141 0.000 1.093 149 H CA -0.551 55.408 56.048 -0.148 0.000 1.453 149 H CB 0.541 30.321 29.762 0.031 0.000 1.462 149 H HN 0.209 nan 8.280 nan 0.000 0.480 150 K N 3.245 123.492 120.400 -0.254 0.000 2.600 150 K HA 0.088 4.404 4.320 -0.007 0.000 0.262 150 K C -1.296 175.105 176.600 -0.332 0.000 0.935 150 K CA -0.604 55.518 56.287 -0.276 0.000 0.866 150 K CB 1.764 34.056 32.500 -0.346 0.000 1.354 150 K HN 0.774 nan 8.250 nan 0.000 0.419 151 E N 3.342 123.398 120.200 -0.241 0.000 2.351 151 E HA 0.042 4.388 4.350 -0.007 0.000 0.266 151 E C -0.809 175.560 176.600 -0.384 0.000 1.031 151 E CA 0.342 56.600 56.400 -0.236 0.000 0.911 151 E CB 0.591 30.216 29.700 -0.126 0.000 0.986 151 E HN 0.281 nan 8.360 nan 0.000 0.446 152 R N 5.392 125.624 120.500 -0.447 0.000 2.607 152 R HA 0.258 4.594 4.340 -0.007 0.000 0.278 152 R C -2.257 173.903 176.300 -0.234 0.000 1.637 152 R CA -1.510 54.227 56.100 -0.605 0.000 1.325 152 R CB 1.246 30.855 30.300 -1.151 0.000 1.211 152 R HN 0.444 nan 8.270 nan 0.000 0.565 153 P HA 0.093 nan 4.420 nan 0.000 0.286 153 P C 0.103 177.442 177.300 0.065 0.000 1.293 153 P CA -0.473 62.628 63.100 0.002 0.000 0.770 153 P CB 0.654 32.365 31.700 0.019 0.000 1.206 154 V N -0.304 119.650 119.914 0.067 0.000 2.673 154 V HA 0.283 4.399 4.120 -0.007 0.000 0.303 154 V C 1.647 177.803 176.094 0.103 0.000 1.046 154 V CA 1.417 63.772 62.300 0.092 0.000 1.126 154 V CB -0.513 31.354 31.823 0.073 0.000 0.934 154 V HN 1.052 nan 8.190 nan 0.000 0.487 155 G N 3.441 112.315 108.800 0.124 0.000 2.198 155 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.260 155 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.260 155 G C -0.087 174.878 174.900 0.108 0.000 1.025 155 G CA 0.391 45.552 45.100 0.102 0.000 0.769 155 G HN 1.139 nan 8.290 nan 0.000 0.507 156 Y N 1.170 121.485 120.300 0.025 0.000 2.620 156 Y HA 0.444 4.989 4.550 -0.007 0.000 0.330 156 Y C 0.724 176.646 175.900 0.037 0.000 1.186 156 Y CA 0.093 58.189 58.100 -0.007 0.000 1.467 156 Y CB 0.552 38.968 38.460 -0.072 0.000 1.262 156 Y HN 0.205 nan 8.280 nan 0.000 0.550 157 K N 7.657 127.682 120.400 -0.625 0.000 2.211 157 K HA 0.341 4.657 4.320 -0.007 0.000 0.275 157 K C -0.571 175.622 176.600 -0.679 0.000 1.024 157 K CA -0.458 55.557 56.287 -0.453 0.000 0.887 157 K CB 0.947 33.282 32.500 -0.276 0.000 1.084 157 K HN 0.670 nan 8.250 nan 0.000 0.463 158 I N 2.986 123.435 120.570 -0.202 0.000 2.710 158 I HA -0.096 4.070 4.170 -0.007 0.000 0.286 158 I C 1.223 177.333 176.117 -0.011 0.000 1.181 158 I CA 0.309 61.644 61.300 0.058 0.000 1.430 158 I CB 0.325 38.461 38.000 0.227 0.000 1.367 158 I HN 0.688 nan 8.210 nan 0.000 0.577 159 T N 2.996 117.584 114.554 0.057 0.000 2.874 159 T HA 0.264 4.610 4.350 -0.007 0.000 0.281 159 T C -1.799 172.949 174.700 0.081 0.000 0.994 159 T CA -1.738 60.381 62.100 0.033 0.000 1.015 159 T CB 1.355 70.253 68.868 0.051 0.000 1.028 159 T HN 0.318 nan 8.240 nan 0.000 0.523 160 P HA -0.106 nan 4.420 nan 0.000 0.216 160 P C 1.203 178.527 177.300 0.040 0.000 1.153 160 P CA 1.163 64.257 63.100 -0.010 0.000 0.858 160 P CB 0.041 31.707 31.700 -0.056 0.000 0.789 161 E N -0.526 119.699 120.200 0.042 0.000 2.106 161 E HA -0.157 4.188 4.350 -0.007 0.000 0.192 161 E C 1.927 178.584 176.600 0.095 0.000 0.984 161 E CA 1.076 57.482 56.400 0.010 0.000 0.806 161 E CB -0.573 29.149 29.700 0.037 0.000 0.750 161 E HN 0.426 nan 8.360 nan 0.000 0.458 162 E N -0.412 119.931 120.200 0.238 0.000 2.072 162 E HA -0.163 4.183 4.350 -0.007 0.000 0.190 162 E C 1.724 178.485 176.600 0.268 0.000 0.982 162 E CA 0.667 57.282 56.400 0.358 0.000 0.803 162 E CB -0.232 29.747 29.700 0.464 0.000 0.755 162 E HN 0.304 nan 8.360 nan 0.000 0.453 163 Y N 1.472 121.826 120.300 0.089 0.000 2.102 163 Y HA -0.366 4.180 4.550 -0.008 0.000 0.280 163 Y C 2.281 178.171 175.900 -0.016 0.000 1.178 163 Y CA 1.692 59.804 58.100 0.020 0.000 1.146 163 Y CB -0.196 38.265 38.460 0.001 0.000 0.968 163 Y HN 0.049 nan 8.280 nan 0.000 0.504 164 A N -0.475 122.466 122.820 0.203 0.000 1.865 164 A HA -0.251 4.064 4.320 -0.007 0.000 0.217 164 A C 2.046 179.595 177.584 -0.058 0.000 1.191 164 A CA 1.937 53.982 52.037 0.014 0.000 0.623 164 A CB -1.568 17.338 19.000 -0.157 0.000 0.826 164 A HN 0.688 nan 8.150 nan 0.000 0.444 165 Y N -0.307 120.011 120.300 0.029 0.000 2.181 165 Y HA -0.174 4.372 4.550 -0.008 0.000 0.288 165 Y C 2.305 178.167 175.900 -0.063 0.000 1.146 165 Y CA 1.241 59.336 58.100 -0.008 0.000 1.164 165 Y CB -0.257 38.218 38.460 0.025 0.000 0.982 165 Y HN 0.232 nan 8.280 nan 0.000 0.515 166 I N 0.060 120.673 120.570 0.071 0.000 2.202 166 I HA -0.300 3.866 4.170 -0.007 0.000 0.242 166 I C 2.452 178.475 176.117 -0.158 0.000 1.091 166 I CA 1.452 62.703 61.300 -0.082 0.000 1.368 166 I CB -0.356 37.537 38.000 -0.178 0.000 1.058 166 I HN 0.078 nan 8.210 nan 0.000 0.410 167 K N 1.252 121.523 120.400 -0.215 0.000 2.103 167 K HA -0.261 4.055 4.320 -0.007 0.000 0.207 167 K C 1.981 178.454 176.600 -0.211 0.000 1.048 167 K CA 1.879 58.001 56.287 -0.276 0.000 0.930 167 K CB -0.243 32.074 32.500 -0.304 0.000 0.716 167 K HN 0.346 nan 8.250 nan 0.000 0.444 168 N N 0.015 118.639 118.700 -0.126 0.000 2.106 168 N HA -0.168 4.568 4.740 -0.007 0.000 0.188 168 N C 1.029 176.473 175.510 -0.110 0.000 1.029 168 N CA 1.463 54.452 53.050 -0.101 0.000 0.848 168 N CB -0.038 38.427 38.487 -0.036 0.000 1.007 168 N HN 0.192 nan 8.380 nan 0.000 0.423 169 D N 1.414 121.763 120.400 -0.085 0.000 2.104 169 D HA -0.177 4.459 4.640 -0.007 0.000 0.194 169 D C 2.041 178.242 176.300 -0.165 0.000 0.994 169 D CA 1.331 55.262 54.000 -0.115 0.000 0.830 169 D CB -0.413 40.333 40.800 -0.091 0.000 0.959 169 D HN 0.616 nan 8.370 nan 0.000 0.452 170 I N -1.096 119.370 120.570 -0.173 0.000 2.315 170 I HA -0.200 3.966 4.170 -0.007 0.000 0.248 170 I C 2.366 178.345 176.117 -0.229 0.000 1.117 170 I CA 1.226 62.414 61.300 -0.187 0.000 1.404 170 I CB -0.448 37.453 38.000 -0.165 0.000 1.071 170 I HN -0.089 nan 8.210 nan 0.000 0.419 171 Q N 1.515 121.160 119.800 -0.259 0.000 2.084 171 Q HA -0.147 4.188 4.340 -0.007 0.000 0.202 171 Q C 2.328 178.160 176.000 -0.280 0.000 0.978 171 Q CA 2.100 57.706 55.803 -0.327 0.000 0.844 171 Q CB -0.134 28.430 28.738 -0.291 0.000 0.898 171 Q HN 0.630 nan 8.270 nan 0.000 0.426 172 I N 0.311 120.754 120.570 -0.212 0.000 2.113 172 I HA -0.351 3.815 4.170 -0.007 0.000 0.242 172 I C 2.104 178.077 176.117 -0.239 0.000 1.064 172 I CA 1.397 62.581 61.300 -0.195 0.000 1.320 172 I CB -0.233 37.660 38.000 -0.178 0.000 1.028 172 I HN 0.307 nan 8.210 nan 0.000 0.406 173 I N 0.052 120.467 120.570 -0.259 0.000 2.439 173 I HA -0.201 3.965 4.170 -0.007 0.000 0.251 173 I C 2.685 178.672 176.117 -0.216 0.000 1.139 173 I CA 0.851 61.995 61.300 -0.260 0.000 1.438 173 I CB -0.377 37.467 38.000 -0.262 0.000 1.085 173 I HN 0.191 nan 8.210 nan 0.000 0.427 174 A N 0.944 123.618 122.820 -0.244 0.000 1.845 174 A HA -0.245 4.070 4.320 -0.007 0.000 0.215 174 A C 2.187 179.672 177.584 -0.165 0.000 1.195 174 A CA 1.801 53.685 52.037 -0.255 0.000 0.616 174 A CB -0.670 18.044 19.000 -0.476 0.000 0.832 174 A HN 0.406 nan 8.150 nan 0.000 0.443 175 E N -0.330 119.756 120.200 -0.189 0.000 2.085 175 E HA -0.167 4.179 4.350 -0.007 0.000 0.194 175 E C 2.284 178.896 176.600 0.020 0.000 0.994 175 E CA 1.104 57.512 56.400 0.014 0.000 0.801 175 E CB -0.302 29.406 29.700 0.013 0.000 0.743 175 E HN 0.632 nan 8.360 nan 0.000 0.453 176 A N 0.887 123.653 122.820 -0.089 0.000 1.854 176 A HA -0.139 4.177 4.320 -0.007 0.000 0.214 176 A C 2.093 179.665 177.584 -0.019 0.000 1.192 176 A CA 0.858 52.813 52.037 -0.137 0.000 0.611 176 A CB -0.479 18.221 19.000 -0.500 0.000 0.832 176 A HN 0.089 nan 8.150 nan 0.000 0.442 177 L N -0.703 120.490 121.223 -0.050 0.000 2.013 177 L HA -0.189 4.147 4.340 -0.007 0.000 0.212 177 L C 2.430 179.414 176.870 0.190 0.000 1.073 177 L CA 1.739 56.606 54.840 0.045 0.000 0.753 177 L CB -1.181 40.815 42.059 -0.106 0.000 0.890 177 L HN 0.437 nan 8.230 nan 0.000 0.432 178 L N -0.584 120.701 121.223 0.104 0.000 2.042 178 L HA -0.208 4.128 4.340 -0.007 0.000 0.210 178 L C 2.393 179.369 176.870 0.176 0.000 1.076 178 L CA 1.703 56.622 54.840 0.130 0.000 0.749 178 L CB -0.601 41.520 42.059 0.104 0.000 0.893 178 L HN 0.214 nan 8.230 nan 0.000 0.432 179 I N -1.001 119.670 120.570 0.168 0.000 2.264 179 I HA -0.333 3.833 4.170 -0.007 0.000 0.248 179 I C 2.578 178.805 176.117 0.184 0.000 1.111 179 I CA 1.495 62.900 61.300 0.176 0.000 1.382 179 I CB -0.252 37.878 38.000 0.216 0.000 1.060 179 I HN 0.490 nan 8.210 nan 0.000 0.418 180 Q N 0.600 120.520 119.800 0.200 0.000 2.020 180 Q HA -0.186 4.150 4.340 -0.007 0.000 0.198 180 Q C 2.285 178.328 176.000 0.071 0.000 0.974 180 Q CA 1.680 57.562 55.803 0.132 0.000 0.829 180 Q CB -0.096 28.702 28.738 0.100 0.000 0.894 180 Q HN 0.343 nan 8.270 nan 0.000 0.433 181 F N 1.134 121.104 119.950 0.033 0.000 2.161 181 F HA -0.195 4.327 4.527 -0.008 0.000 0.300 181 F C 2.248 178.076 175.800 0.047 0.000 1.089 181 F CA 1.412 59.429 58.000 0.028 0.000 1.282 181 F CB 0.017 39.019 39.000 0.004 0.000 1.010 181 F HN 0.041 nan 8.300 nan 0.000 0.485 182 K N -0.624 119.908 120.400 0.221 0.000 2.148 182 K HA -0.194 4.121 4.320 -0.007 0.000 0.204 182 K C 1.945 178.617 176.600 0.121 0.000 1.050 182 K CA 1.011 57.386 56.287 0.148 0.000 0.942 182 K CB -0.209 32.362 32.500 0.118 0.000 0.724 182 K HN 0.122 nan 8.250 nan 0.000 0.446 183 Q N -0.579 119.295 119.800 0.124 0.000 2.436 183 Q HA -0.041 4.295 4.340 -0.007 0.000 0.209 183 Q C 0.881 176.966 176.000 0.142 0.000 0.965 183 Q CA 1.227 57.113 55.803 0.137 0.000 0.910 183 Q CB 0.470 29.307 28.738 0.164 0.000 0.980 183 Q HN 0.492 nan 8.270 nan 0.000 0.491 184 G N -1.182 107.676 108.800 0.097 0.000 2.211 184 G HA2 -0.192 3.763 3.960 -0.007 0.000 0.201 184 G HA3 -0.192 3.763 3.960 -0.007 0.000 0.201 184 G C -0.101 174.803 174.900 0.008 0.000 0.997 184 G CA 0.007 45.154 45.100 0.078 0.000 0.652 184 G HN 0.227 nan 8.290 nan 0.000 0.500 185 L N 2.629 123.819 121.223 -0.055 0.000 2.423 185 L HA 0.342 4.678 4.340 -0.007 0.000 0.249 185 L C 0.939 177.552 176.870 -0.429 0.000 1.276 185 L CA 0.132 54.881 54.840 -0.152 0.000 1.199 185 L CB 0.199 42.194 42.059 -0.108 0.000 1.407 185 L HN 0.303 nan 8.230 nan 0.000 0.410 186 D N -1.374 118.776 120.400 -0.418 0.000 2.349 186 D HA 0.005 4.641 4.640 -0.007 0.000 0.214 186 D C 0.866 176.908 176.300 -0.430 0.000 1.063 186 D CA -0.105 53.459 54.000 -0.727 0.000 0.847 186 D CB 0.258 40.945 40.800 -0.189 0.000 0.933 186 D HN 0.244 nan 8.370 nan 0.000 0.513 187 R N -0.147 120.204 120.500 -0.248 0.000 2.652 187 R HA 0.288 4.624 4.340 -0.007 0.000 0.271 187 R C 1.378 177.621 176.300 -0.096 0.000 1.129 187 R CA -0.444 55.587 56.100 -0.115 0.000 1.200 187 R CB 0.690 30.951 30.300 -0.066 0.000 1.146 187 R HN 0.048 nan 8.270 nan 0.000 0.581 188 M N 0.508 120.096 119.600 -0.020 0.000 2.159 188 M HA -0.112 4.363 4.480 -0.007 0.000 0.263 188 M C 0.416 176.773 176.300 0.094 0.000 1.063 188 M CA 1.683 57.006 55.300 0.038 0.000 1.110 188 M CB 0.195 32.861 32.600 0.111 0.000 1.374 188 M HN 0.717 nan 8.290 nan 0.000 0.411 189 T N -3.848 110.742 114.554 0.060 0.000 2.906 189 T HA 0.676 5.022 4.350 -0.007 0.000 0.295 189 T C 0.668 175.370 174.700 0.003 0.000 1.061 189 T CA -0.484 61.656 62.100 0.066 0.000 1.000 189 T CB 1.650 70.588 68.868 0.116 0.000 1.103 189 T HN 0.156 nan 8.240 nan 0.000 0.486 190 A N 1.859 124.677 122.820 -0.004 0.000 1.948 190 A HA 0.105 4.421 4.320 -0.007 0.000 0.220 190 A C 2.290 179.853 177.584 -0.035 0.000 1.177 190 A CA 2.317 54.338 52.037 -0.027 0.000 0.636 190 A CB -1.585 17.398 19.000 -0.028 0.000 0.815 190 A HN 1.225 nan 8.150 nan 0.000 0.449 191 G N -1.400 107.382 108.800 -0.029 0.000 2.394 191 G HA2 -0.120 3.836 3.960 -0.007 0.000 0.215 191 G HA3 -0.120 3.836 3.960 -0.007 0.000 0.215 191 G C 1.890 176.753 174.900 -0.063 0.000 1.165 191 G CA 1.319 46.388 45.100 -0.052 0.000 0.784 191 G HN 0.564 nan 8.290 nan 0.000 0.535 192 S N 0.310 115.982 115.700 -0.046 0.000 2.382 192 S HA -0.132 4.334 4.470 -0.007 0.000 0.228 192 S C 2.032 176.602 174.600 -0.049 0.000 1.027 192 S CA 1.777 59.944 58.200 -0.055 0.000 0.991 192 S CB -0.383 62.795 63.200 -0.035 0.000 0.823 192 S HN 0.348 nan 8.310 nan 0.000 0.469 193 D N 0.647 121.021 120.400 -0.044 0.000 2.117 193 D HA -0.029 4.607 4.640 -0.007 0.000 0.197 193 D C 2.244 178.552 176.300 0.012 0.000 0.987 193 D CA 1.056 55.036 54.000 -0.033 0.000 0.829 193 D CB -0.481 40.278 40.800 -0.068 0.000 0.961 193 D HN 0.366 nan 8.370 nan 0.000 0.460 194 S N 0.605 116.307 115.700 0.003 0.000 2.343 194 S HA -0.141 4.324 4.470 -0.007 0.000 0.219 194 S C 1.903 176.520 174.600 0.029 0.000 1.033 194 S CA 0.513 58.755 58.200 0.069 0.000 1.014 194 S CB -0.354 62.862 63.200 0.027 0.000 0.915 194 S HN 0.154 nan 8.310 nan 0.000 0.435 195 L N 2.206 123.391 121.223 -0.063 0.000 2.012 195 L HA -0.071 4.265 4.340 -0.007 0.000 0.210 195 L C 2.220 179.061 176.870 -0.048 0.000 1.073 195 L CA 1.905 56.678 54.840 -0.110 0.000 0.748 195 L CB -0.565 41.362 42.059 -0.220 0.000 0.891 195 L HN 0.147 nan 8.230 nan 0.000 0.431 196 K N -0.754 119.620 120.400 -0.043 0.000 2.063 196 K HA -0.167 4.149 4.320 -0.007 0.000 0.208 196 K C 1.967 178.616 176.600 0.083 0.000 1.048 196 K CA 1.452 57.726 56.287 -0.021 0.000 0.928 196 K CB -0.642 31.849 32.500 -0.015 0.000 0.713 196 K HN 0.550 nan 8.250 nan 0.000 0.442 197 G N 0.691 109.610 108.800 0.199 0.000 2.440 197 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.218 197 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.218 197 G C 1.355 176.545 174.900 0.483 0.000 1.154 197 G CA 0.742 46.093 45.100 0.418 0.000 0.767 197 G HN 0.401 nan 8.290 nan 0.000 0.552 198 F N 1.331 121.358 119.950 0.128 0.000 2.113 198 F HA 0.094 4.616 4.527 -0.009 0.000 0.297 198 F C 2.666 178.530 175.800 0.107 0.000 1.103 198 F CA 1.754 59.757 58.000 0.005 0.000 1.248 198 F CB -0.144 38.703 39.000 -0.255 0.000 0.999 198 F HN 0.025 nan 8.300 nan 0.000 0.475 199 K N 0.157 120.525 120.400 -0.053 0.000 2.032 199 K HA -0.214 4.102 4.320 -0.007 0.000 0.209 199 K C 1.779 178.306 176.600 -0.122 0.000 1.048 199 K CA 1.816 57.982 56.287 -0.201 0.000 0.927 199 K CB -0.435 31.872 32.500 -0.322 0.000 0.712 199 K HN 0.214 nan 8.250 nan 0.000 0.441 200 D N 0.787 121.169 120.400 -0.029 0.000 2.133 200 D HA -0.212 4.424 4.640 -0.007 0.000 0.192 200 D C 1.762 178.061 176.300 -0.002 0.000 1.001 200 D CA 1.160 55.169 54.000 0.014 0.000 0.844 200 D CB -0.119 40.733 40.800 0.088 0.000 0.944 200 D HN 0.170 nan 8.370 nan 0.000 0.447 201 I N 0.373 120.946 120.570 0.005 0.000 2.353 201 I HA -0.132 4.034 4.170 -0.007 0.000 0.248 201 I C 2.082 178.145 176.117 -0.090 0.000 1.119 201 I CA 0.654 61.956 61.300 0.002 0.000 1.417 201 I CB 0.105 38.175 38.000 0.118 0.000 1.078 201 I HN 0.044 nan 8.210 nan 0.000 0.421 202 I N -1.626 118.816 120.570 -0.213 0.000 3.603 202 I HA 0.168 4.334 4.170 -0.007 0.000 0.297 202 I C 0.457 176.519 176.117 -0.093 0.000 1.269 202 I CA 0.474 61.659 61.300 -0.192 0.000 1.361 202 I CB -0.189 37.620 38.000 -0.317 0.000 1.063 202 I HN 0.304 nan 8.210 nan 0.000 0.448 203 T N -2.293 112.220 114.554 -0.069 0.000 0.541 203 T HA -0.191 4.154 4.350 -0.007 0.000 0.774 203 T C 0.474 175.189 174.700 0.024 0.000 0.992 203 T CA 0.366 62.452 62.100 -0.023 0.000 4.077 203 T CB -1.624 67.234 68.868 -0.017 0.000 2.303 203 T HN 0.396 nan 8.240 nan 0.000 0.398 204 T N 2.902 117.467 114.554 0.017 0.000 2.665 204 T HA -0.147 4.199 4.350 -0.007 0.000 0.268 204 T C 2.034 176.800 174.700 0.111 0.000 1.035 204 T CA 2.063 64.194 62.100 0.051 0.000 1.151 204 T CB -0.378 68.498 68.868 0.013 0.000 0.862 204 T HN 0.781 nan 8.240 nan 0.000 0.438 205 K N 0.624 121.062 120.400 0.062 0.000 2.044 205 K HA -0.163 4.152 4.320 -0.007 0.000 0.210 205 K C 2.397 179.032 176.600 0.057 0.000 1.049 205 K CA 1.572 57.891 56.287 0.054 0.000 0.927 205 K CB -0.130 32.384 32.500 0.024 0.000 0.713 205 K HN 0.234 nan 8.250 nan 0.000 0.443 206 K N -0.008 120.417 120.400 0.041 0.000 2.103 206 K HA -0.118 4.198 4.320 -0.007 0.000 0.204 206 K C 1.963 178.572 176.600 0.016 0.000 1.052 206 K CA 0.911 57.194 56.287 -0.007 0.000 0.945 206 K CB -0.134 32.334 32.500 -0.054 0.000 0.722 206 K HN 0.039 nan 8.250 nan 0.000 0.443 207 F N 1.966 121.902 119.950 -0.023 0.000 2.095 207 F HA -0.215 4.308 4.527 -0.008 0.000 0.298 207 F C 1.764 177.630 175.800 0.109 0.000 1.104 207 F CA 1.764 59.822 58.000 0.097 0.000 1.232 207 F CB 0.089 39.187 39.000 0.162 0.000 0.987 207 F HN -0.065 nan 8.300 nan 0.000 0.475 208 K N -0.181 120.396 120.400 0.294 0.000 2.147 208 K HA -0.182 4.133 4.320 -0.007 0.000 0.205 208 K C 2.180 178.816 176.600 0.061 0.000 1.049 208 K CA 1.178 57.586 56.287 0.202 0.000 0.936 208 K CB -0.166 32.439 32.500 0.175 0.000 0.722 208 K HN 0.135 nan 8.250 nan 0.000 0.446 209 K N 0.858 121.259 120.400 0.001 0.000 2.137 209 K HA -0.006 4.309 4.320 -0.007 0.000 0.202 209 K C 1.910 178.438 176.600 -0.119 0.000 1.052 209 K CA 0.702 56.968 56.287 -0.036 0.000 0.961 209 K CB 0.200 32.683 32.500 -0.028 0.000 0.741 209 K HN -0.056 nan 8.250 nan 0.000 0.452 210 V N 0.636 120.386 119.914 -0.274 0.000 2.591 210 V HA -0.067 4.048 4.120 -0.007 0.000 0.249 210 V C 0.690 176.294 176.094 -0.817 0.000 1.053 210 V CA 1.088 63.086 62.300 -0.503 0.000 1.068 210 V CB -0.170 31.172 31.823 -0.801 0.000 0.689 210 V HN 0.107 nan 8.190 nan 0.000 0.462 211 F N 1.851 121.532 119.950 -0.448 0.000 2.389 211 F HA 0.388 4.910 4.527 -0.008 0.000 0.327 211 F C -2.122 173.553 175.800 -0.208 0.000 1.204 211 F CA -2.308 55.300 58.000 -0.654 0.000 1.209 211 F CB 0.534 38.987 39.000 -0.912 0.000 1.460 211 F HN 0.115 nan 8.300 nan 0.000 0.537 212 P HA 0.044 nan 4.420 nan 0.000 0.272 212 P C -0.157 177.307 177.300 0.272 0.000 1.230 212 P CA -0.186 63.022 63.100 0.180 0.000 0.788 212 P CB 0.811 32.601 31.700 0.151 0.000 0.949 213 T N 2.897 117.569 114.554 0.198 0.000 2.751 213 T HA 0.190 4.536 4.350 -0.007 0.000 0.290 213 T C 0.552 175.337 174.700 0.141 0.000 0.919 213 T CA -0.006 62.196 62.100 0.169 0.000 1.136 213 T CB -0.456 68.486 68.868 0.123 0.000 0.875 213 T HN 0.120 nan 8.240 nan 0.000 0.532 214 L N 3.576 124.879 121.223 0.133 0.000 2.418 214 L HA 0.323 4.659 4.340 -0.007 0.000 0.265 214 L C 1.180 178.076 176.870 0.043 0.000 1.143 214 L CA 0.023 54.913 54.840 0.084 0.000 0.809 214 L CB 0.598 42.692 42.059 0.058 0.000 1.124 214 L HN 0.774 nan 8.230 nan 0.000 0.456 215 S N 1.558 117.273 115.700 0.025 0.000 2.584 215 S HA 0.202 4.668 4.470 -0.007 0.000 0.270 215 S C 1.325 175.914 174.600 -0.019 0.000 1.346 215 S CA -0.615 57.589 58.200 0.006 0.000 1.018 215 S CB 0.271 63.473 63.200 0.004 0.000 0.899 215 S HN 0.511 nan 8.310 nan 0.000 0.542 216 L N 1.404 122.612 121.223 -0.026 0.000 2.127 216 L HA -0.046 4.290 4.340 -0.007 0.000 0.211 216 L C 2.776 179.600 176.870 -0.078 0.000 1.089 216 L CA 1.451 56.261 54.840 -0.050 0.000 0.757 216 L CB -1.492 40.543 42.059 -0.040 0.000 0.899 216 L HN 0.985 nan 8.230 nan 0.000 0.434 217 G N 0.266 109.030 108.800 -0.060 0.000 2.414 217 G HA2 -0.217 3.738 3.960 -0.007 0.000 0.215 217 G HA3 -0.217 3.738 3.960 -0.007 0.000 0.215 217 G C 1.534 176.368 174.900 -0.110 0.000 1.188 217 G CA 0.440 45.497 45.100 -0.073 0.000 0.783 217 G HN 0.133 nan 8.290 nan 0.000 0.537 218 L N 0.720 121.895 121.223 -0.079 0.000 2.056 218 L HA 0.024 4.360 4.340 -0.007 0.000 0.207 218 L C 2.343 179.130 176.870 -0.138 0.000 1.078 218 L CA 1.914 56.704 54.840 -0.084 0.000 0.749 218 L CB -0.526 41.516 42.059 -0.028 0.000 0.901 218 L HN 0.283 nan 8.230 nan 0.000 0.433 219 D N -0.526 119.796 120.400 -0.130 0.000 2.123 219 D HA -0.222 4.414 4.640 -0.007 0.000 0.196 219 D C 2.139 178.275 176.300 -0.273 0.000 0.992 219 D CA 1.354 55.256 54.000 -0.163 0.000 0.833 219 D CB 0.120 40.846 40.800 -0.122 0.000 0.954 219 D HN 0.159 nan 8.370 nan 0.000 0.455 220 K N -0.080 120.125 120.400 -0.324 0.000 2.147 220 K HA -0.134 4.181 4.320 -0.007 0.000 0.205 220 K C 2.142 178.168 176.600 -0.957 0.000 1.049 220 K CA 1.157 57.125 56.287 -0.531 0.000 0.936 220 K CB 0.002 32.246 32.500 -0.427 0.000 0.722 220 K HN 0.339 nan 8.250 nan 0.000 0.446 221 E N 0.163 119.912 120.200 -0.753 0.000 2.076 221 E HA -0.113 4.233 4.350 -0.007 0.000 0.190 221 E C 2.051 178.213 176.600 -0.731 0.000 0.979 221 E CA 0.873 56.674 56.400 -0.998 0.000 0.807 221 E CB 0.081 29.377 29.700 -0.674 0.000 0.761 221 E HN 0.016 nan 8.360 nan 0.000 0.454 222 V N 1.627 121.333 119.914 -0.348 0.000 2.392 222 V HA -0.286 3.830 4.120 -0.007 0.000 0.249 222 V C 2.446 178.426 176.094 -0.189 0.000 1.059 222 V CA 1.985 64.204 62.300 -0.136 0.000 1.051 222 V CB -0.531 31.252 31.823 -0.066 0.000 0.658 222 V HN 0.206 nan 8.190 nan 0.000 0.455 223 R N -1.159 119.148 120.500 -0.321 0.000 2.148 223 R HA -0.160 4.176 4.340 -0.007 0.000 0.227 223 R C 2.201 178.427 176.300 -0.124 0.000 1.103 223 R CA 1.311 57.283 56.100 -0.213 0.000 0.983 223 R CB -0.222 29.923 30.300 -0.259 0.000 0.874 223 R HN 0.526 nan 8.270 nan 0.000 0.451 224 Y N -0.398 119.752 120.300 -0.251 0.000 2.483 224 Y HA -0.039 4.507 4.550 -0.007 0.000 0.291 224 Y C 1.882 177.772 175.900 -0.017 0.000 1.143 224 Y CA 0.723 58.683 58.100 -0.232 0.000 1.289 224 Y CB -0.239 37.827 38.460 -0.657 0.000 0.983 224 Y HN 0.166 nan 8.280 nan 0.000 0.556 225 A N -1.891 121.024 122.820 0.159 0.000 2.423 225 A HA 0.090 4.405 4.320 -0.007 0.000 0.246 225 A C -0.304 177.355 177.584 0.125 0.000 1.278 225 A CA -0.203 51.931 52.037 0.162 0.000 0.903 225 A CB -0.658 18.438 19.000 0.159 0.000 0.997 225 A HN 0.235 nan 8.150 nan 0.000 0.510 226 Y N 1.837 122.130 120.300 -0.012 0.000 2.434 226 Y HA 0.575 5.121 4.550 -0.008 0.000 0.341 226 Y C 0.176 176.086 175.900 0.017 0.000 0.965 226 Y CA -1.365 56.723 58.100 -0.020 0.000 1.205 226 Y CB 0.041 38.481 38.460 -0.033 0.000 1.121 226 Y HN 0.252 nan 8.280 nan 0.000 0.507 227 R N 2.776 123.145 120.500 -0.218 0.000 2.919 227 R HA 0.702 5.038 4.340 -0.007 0.000 0.260 227 R C 0.181 176.325 176.300 -0.261 0.000 1.067 227 R CA -0.718 55.249 56.100 -0.222 0.000 1.003 227 R CB 1.481 31.756 30.300 -0.042 0.000 1.192 227 R HN 0.769 nan 8.270 nan 0.000 0.488 228 G N -0.307 108.420 108.800 -0.123 0.000 3.227 228 G HA2 0.400 4.356 3.960 -0.007 0.000 0.171 228 G HA3 0.400 4.356 3.960 -0.007 0.000 0.171 228 G C -0.267 174.713 174.900 0.133 0.000 1.463 228 G CA -0.403 44.690 45.100 -0.012 0.000 1.016 228 G HN 0.536 nan 8.290 nan 0.000 0.594 229 G N -1.006 107.901 108.800 0.179 0.000 2.476 229 G HA2 0.426 4.382 3.960 -0.007 0.000 0.269 229 G HA3 0.426 4.382 3.960 -0.007 0.000 0.269 229 G C -1.161 173.894 174.900 0.258 0.000 1.195 229 G CA -0.502 44.730 45.100 0.221 0.000 0.843 229 G HN 0.303 nan 8.290 nan 0.000 0.545 230 F N 1.758 121.764 119.950 0.094 0.000 2.444 230 F HA 0.480 5.002 4.527 -0.008 0.000 0.360 230 F C 0.239 176.070 175.800 0.052 0.000 1.106 230 F CA -0.438 57.601 58.000 0.064 0.000 1.170 230 F CB 1.057 40.022 39.000 -0.058 0.000 1.113 230 F HN 0.237 nan 8.300 nan 0.000 0.521 231 T N 6.366 120.712 114.554 -0.346 0.000 2.934 231 T HA 0.230 4.576 4.350 -0.007 0.000 0.328 231 T C -1.778 172.733 174.700 -0.315 0.000 1.068 231 T CA -0.334 61.594 62.100 -0.286 0.000 1.018 231 T CB 0.152 69.015 68.868 -0.008 0.000 1.009 231 T HN 0.617 nan 8.240 nan 0.000 0.471 232 W N 5.092 125.921 121.300 -0.785 0.000 3.042 232 W HA 0.676 5.331 4.660 -0.008 0.000 0.337 232 W C -2.364 174.010 176.519 -0.242 0.000 1.086 232 W CA -1.281 55.734 57.345 -0.549 0.000 1.236 232 W CB 1.102 29.981 29.460 -0.969 0.000 1.381 232 W HN 0.475 nan 8.180 nan 0.000 0.472 233 L N 7.170 128.005 121.223 -0.646 0.000 2.265 233 L HA 0.432 4.768 4.340 -0.007 0.000 0.289 233 L C -0.067 176.066 176.870 -1.228 0.000 1.033 233 L CA -0.353 54.120 54.840 -0.611 0.000 0.814 233 L CB 0.767 42.745 42.059 -0.134 0.000 1.203 233 L HN 0.509 nan 8.230 nan 0.000 0.423 234 N N 2.523 120.393 118.700 -1.383 0.000 2.417 234 N HA -0.104 4.632 4.740 -0.007 0.000 0.272 234 N C 0.659 175.999 175.510 -0.283 0.000 1.304 234 N CA 0.707 53.233 53.050 -0.874 0.000 0.906 234 N CB 0.610 38.874 38.487 -0.372 0.000 1.135 234 N HN 0.783 nan 8.380 nan 0.000 0.483 235 D N 2.315 122.629 120.400 -0.145 0.000 2.371 235 D HA -0.169 4.467 4.640 -0.007 0.000 0.221 235 D C 1.427 177.688 176.300 -0.065 0.000 0.986 235 D CA 0.775 54.741 54.000 -0.057 0.000 0.899 235 D CB 0.019 40.836 40.800 0.029 0.000 0.902 235 D HN 0.699 nan 8.370 nan 0.000 0.530 236 R N -0.498 119.919 120.500 -0.139 0.000 2.236 236 R HA 0.080 4.415 4.340 -0.007 0.000 0.208 236 R C 0.809 176.875 176.300 -0.390 0.000 1.036 236 R CA 0.813 56.752 56.100 -0.270 0.000 1.001 236 R CB -0.837 29.233 30.300 -0.384 0.000 0.896 236 R HN 0.232 nan 8.270 nan 0.000 0.464 237 F N 0.728 120.625 119.950 -0.088 0.000 2.695 237 F HA 0.300 4.823 4.527 -0.007 0.000 0.303 237 F C 0.622 176.406 175.800 -0.027 0.000 1.091 237 F CA -0.689 57.273 58.000 -0.063 0.000 1.300 237 F CB 0.309 39.231 39.000 -0.129 0.000 1.071 237 F HN -0.098 nan 8.300 nan 0.000 0.578 238 K N 1.972 122.425 120.400 0.088 0.000 2.447 238 K HA -0.062 4.254 4.320 -0.007 0.000 0.281 238 K C 0.397 177.042 176.600 0.075 0.000 1.031 238 K CA 0.387 56.715 56.287 0.067 0.000 1.019 238 K CB 0.033 32.547 32.500 0.022 0.000 0.918 238 K HN 0.292 nan 8.250 nan 0.000 0.476 239 E N 1.925 122.176 120.200 0.085 0.000 2.440 239 E HA -0.265 4.081 4.350 -0.007 0.000 0.246 239 E C -1.162 175.496 176.600 0.097 0.000 1.165 239 E CA 0.871 57.312 56.400 0.068 0.000 0.726 239 E CB -0.670 29.045 29.700 0.026 0.000 1.271 239 E HN 0.506 nan 8.360 nan 0.000 0.397 240 K N 0.945 121.433 120.400 0.146 0.000 2.579 240 K HA 0.205 4.521 4.320 -0.007 0.000 0.250 240 K C -0.526 176.202 176.600 0.214 0.000 0.952 240 K CA -0.497 55.884 56.287 0.157 0.000 0.857 240 K CB 1.550 34.131 32.500 0.136 0.000 1.123 240 K HN 0.109 nan 8.250 nan 0.000 0.433 241 E N 5.674 125.997 120.200 0.204 0.000 2.383 241 E HA -0.010 4.336 4.350 -0.007 0.000 0.257 241 E C 0.029 176.757 176.600 0.214 0.000 1.079 241 E CA -0.189 56.355 56.400 0.241 0.000 0.934 241 E CB 0.245 30.077 29.700 0.219 0.000 0.978 241 E HN 0.499 nan 8.360 nan 0.000 0.462 242 I N 1.490 122.211 120.570 0.251 0.000 3.062 242 I HA 0.687 4.852 4.170 -0.007 0.000 0.318 242 I C 0.709 176.948 176.117 0.203 0.000 1.026 242 I CA -0.778 60.669 61.300 0.245 0.000 1.096 242 I CB 1.343 39.517 38.000 0.289 0.000 1.348 242 I HN 0.507 nan 8.210 nan 0.000 0.543 243 G N 1.476 110.388 108.800 0.186 0.000 3.329 243 G HA2 0.268 4.224 3.960 -0.007 0.000 0.180 243 G HA3 0.268 4.224 3.960 -0.007 0.000 0.180 243 G C -0.348 174.666 174.900 0.192 0.000 1.640 243 G CA -0.539 44.648 45.100 0.144 0.000 1.018 243 G HN 0.776 nan 8.290 nan 0.000 0.581 244 E N -0.263 119.994 120.200 0.095 0.000 2.383 244 E HA 0.466 4.812 4.350 -0.007 0.000 0.264 244 E C 0.163 176.639 176.600 -0.206 0.000 1.050 244 E CA 0.423 56.819 56.400 -0.008 0.000 0.896 244 E CB 1.115 30.826 29.700 0.018 0.000 0.982 244 E HN 0.580 nan 8.360 nan 0.000 0.424 245 G N 1.052 109.405 108.800 -0.745 0.000 2.554 245 G HA2 0.563 4.518 3.960 -0.007 0.000 0.306 245 G HA3 0.563 4.518 3.960 -0.007 0.000 0.306 245 G C -1.369 172.810 174.900 -1.201 0.000 1.320 245 G CA -0.758 43.713 45.100 -1.049 0.000 0.800 245 G HN 0.469 nan 8.290 nan 0.000 0.481 246 M N -1.227 117.926 119.600 -0.745 0.000 2.471 246 M HA 0.739 5.214 4.480 -0.007 0.000 0.284 246 M C -2.033 174.127 176.300 -0.233 0.000 1.203 246 M CA -0.971 54.071 55.300 -0.431 0.000 0.915 246 M CB 2.123 34.449 32.600 -0.457 0.000 1.734 246 M HN 0.417 nan 8.290 nan 0.000 0.485 247 V N 3.035 122.823 119.914 -0.209 0.000 2.409 247 V HA 0.598 4.714 4.120 -0.007 0.000 0.291 247 V C -1.270 174.739 176.094 -0.142 0.000 1.020 247 V CA -0.233 61.968 62.300 -0.163 0.000 0.848 247 V CB 1.577 33.271 31.823 -0.214 0.000 0.990 247 V HN 0.725 nan 8.190 nan 0.000 0.430 248 F N 3.558 123.565 119.950 0.095 0.000 2.450 248 F HA 0.717 5.239 4.527 -0.008 0.000 0.332 248 F C 0.106 176.144 175.800 0.395 0.000 1.093 248 F CA -0.818 57.319 58.000 0.227 0.000 1.003 248 F CB 1.761 40.837 39.000 0.127 0.000 1.151 248 F HN 0.631 nan 8.300 nan 0.000 0.474 249 D N -0.192 120.587 120.400 0.631 0.000 2.645 249 D HA 0.478 5.114 4.640 -0.007 0.000 0.228 249 D C -1.083 175.371 176.300 0.256 0.000 1.148 249 D CA -0.649 53.671 54.000 0.533 0.000 0.860 249 D CB 1.347 42.331 40.800 0.306 0.000 1.548 249 D HN 0.227 nan 8.370 nan 0.000 0.460 250 V N 1.392 121.176 119.914 -0.216 0.000 2.811 250 V HA 0.161 4.277 4.120 -0.007 0.000 0.302 250 V C 0.378 176.358 176.094 -0.190 0.000 1.063 250 V CA -0.484 61.496 62.300 -0.533 0.000 1.088 250 V CB 0.536 31.869 31.823 -0.816 0.000 0.982 250 V HN 0.520 nan 8.190 nan 0.000 0.485 251 N N 2.675 121.292 118.700 -0.140 0.000 2.415 251 N HA 0.168 4.903 4.740 -0.007 0.000 0.246 251 N C 0.085 175.546 175.510 -0.082 0.000 1.078 251 N CA 0.108 53.121 53.050 -0.062 0.000 0.942 251 N CB 0.919 39.389 38.487 -0.027 0.000 1.140 251 N HN 0.780 nan 8.380 nan 0.000 0.501 252 S N 1.021 116.685 115.700 -0.060 0.000 3.477 252 S HA -0.172 4.294 4.470 -0.007 0.000 0.426 252 S C 1.206 175.749 174.600 -0.095 0.000 0.874 252 S CA -0.061 58.115 58.200 -0.041 0.000 1.341 252 S CB -1.007 62.190 63.200 -0.006 0.000 0.917 252 S HN 0.599 nan 8.310 nan 0.000 0.607 253 L N 2.284 123.390 121.223 -0.195 0.000 1.971 253 L HA -0.148 4.188 4.340 -0.007 0.000 0.215 253 L C 1.788 178.496 176.870 -0.270 0.000 1.072 253 L CA 2.190 56.830 54.840 -0.334 0.000 0.758 253 L CB -0.553 41.170 42.059 -0.560 0.000 0.889 253 L HN 0.735 nan 8.230 nan 0.000 0.433 254 Y N -0.706 119.535 120.300 -0.098 0.000 2.153 254 Y HA -0.082 4.464 4.550 -0.008 0.000 0.289 254 Y C -0.141 175.688 175.900 -0.118 0.000 1.127 254 Y CA 1.014 58.997 58.100 -0.195 0.000 1.131 254 Y CB -1.783 36.445 38.460 -0.385 0.000 0.995 254 Y HN 0.249 nan 8.280 nan 0.000 0.505 255 P HA -0.245 nan 4.420 nan 0.000 0.216 255 P C 1.275 178.627 177.300 0.087 0.000 1.150 255 P CA 2.264 65.421 63.100 0.095 0.000 0.843 255 P CB -0.138 31.629 31.700 0.112 0.000 0.787 256 A N -0.337 122.506 122.820 0.038 0.000 1.877 256 A HA -0.246 4.070 4.320 -0.007 0.000 0.216 256 A C 2.212 179.835 177.584 0.065 0.000 1.186 256 A CA 1.546 53.605 52.037 0.038 0.000 0.620 256 A CB -1.208 17.774 19.000 -0.030 0.000 0.822 256 A HN 0.120 nan 8.150 nan 0.000 0.443 257 Q N -0.539 119.279 119.800 0.030 0.000 2.084 257 Q HA -0.101 4.234 4.340 -0.007 0.000 0.202 257 Q C 2.098 178.108 176.000 0.017 0.000 0.978 257 Q CA 1.638 57.445 55.803 0.007 0.000 0.844 257 Q CB -0.599 28.194 28.738 0.091 0.000 0.898 257 Q HN 0.778 nan 8.270 nan 0.000 0.426 258 M N -0.864 118.755 119.600 0.031 0.000 2.213 258 M HA -0.161 4.314 4.480 -0.007 0.000 0.263 258 M C 1.907 178.361 176.300 0.257 0.000 1.062 258 M CA 1.274 56.588 55.300 0.023 0.000 1.105 258 M CB -0.320 32.067 32.600 -0.355 0.000 1.385 258 M HN 0.134 nan 8.290 nan 0.000 0.417 259 Y N -0.027 120.334 120.300 0.102 0.000 2.314 259 Y HA -0.195 4.351 4.550 -0.006 0.000 0.293 259 Y C 2.160 178.110 175.900 0.082 0.000 1.129 259 Y CA 1.511 59.690 58.100 0.132 0.000 1.201 259 Y CB 0.402 38.919 38.460 0.096 0.000 0.999 259 Y HN 0.316 nan 8.280 nan 0.000 0.541 260 S N -1.953 113.787 115.700 0.067 0.000 2.800 260 S HA 0.340 4.806 4.470 -0.007 0.000 0.266 260 S C -0.072 174.430 174.600 -0.163 0.000 1.029 260 S CA -0.740 57.434 58.200 -0.044 0.000 1.302 260 S CB 0.193 63.426 63.200 0.055 0.000 1.212 260 S HN -0.050 nan 8.310 nan 0.000 0.683 261 R N 1.188 121.531 120.500 -0.262 0.000 2.528 261 R HA 0.451 4.787 4.340 -0.007 0.000 0.271 261 R C -0.556 175.553 176.300 -0.319 0.000 1.056 261 R CA -0.958 54.784 56.100 -0.596 0.000 1.117 261 R CB 0.506 30.117 30.300 -1.150 0.000 1.085 261 R HN 0.359 nan 8.270 nan 0.000 0.530 262 L N 2.890 123.955 121.223 -0.264 0.000 2.385 262 L HA 0.246 4.581 4.340 -0.007 0.000 0.281 262 L C -0.794 176.170 176.870 0.157 0.000 1.106 262 L CA 0.574 55.430 54.840 0.026 0.000 0.856 262 L CB -0.105 42.033 42.059 0.131 0.000 1.186 262 L HN 0.359 nan 8.230 nan 0.000 0.453 263 L N 7.366 128.645 121.223 0.094 0.000 2.341 263 L HA 0.688 5.024 4.340 -0.007 0.000 0.267 263 L C -2.213 174.672 176.870 0.025 0.000 1.009 263 L CA -1.896 53.001 54.840 0.096 0.000 0.819 263 L CB 2.302 44.472 42.059 0.186 0.000 1.323 263 L HN 0.483 nan 8.230 nan 0.000 0.425 264 P HA 0.316 nan 4.420 nan 0.000 0.281 264 P C -1.834 175.629 177.300 0.272 0.000 1.249 264 P CA -0.179 62.882 63.100 -0.065 0.000 0.810 264 P CB 1.304 32.703 31.700 -0.501 0.000 1.008 265 Y N -1.839 118.508 120.300 0.077 0.000 2.725 265 Y HA 0.626 5.172 4.550 -0.006 0.000 0.333 265 Y C -0.035 175.873 175.900 0.013 0.000 1.242 265 Y CA -0.431 57.616 58.100 -0.089 0.000 1.059 265 Y CB 0.436 38.662 38.460 -0.389 0.000 1.306 265 Y HN 0.926 nan 8.280 nan 0.000 0.454 266 G N 1.258 109.949 108.800 -0.182 0.000 2.741 266 G HA2 -0.114 3.842 3.960 -0.007 0.000 0.222 266 G HA3 -0.114 3.842 3.960 -0.007 0.000 0.222 266 G C -1.078 173.896 174.900 0.123 0.000 1.364 266 G CA -0.073 44.948 45.100 -0.133 0.000 0.866 266 G HN 1.114 nan 8.290 nan 0.000 0.555 267 E N 1.588 121.848 120.200 0.101 0.000 2.217 267 E HA 0.523 4.869 4.350 -0.007 0.000 0.279 267 E C -1.389 175.321 176.600 0.183 0.000 1.068 267 E CA -1.270 55.226 56.400 0.160 0.000 0.882 267 E CB 0.713 30.476 29.700 0.106 0.000 1.039 267 E HN 0.462 nan 8.360 nan 0.000 0.418 268 P HA 0.193 nan 4.420 nan 0.000 0.277 268 P C -0.583 176.669 177.300 -0.081 0.000 1.240 268 P CA -0.151 62.937 63.100 -0.019 0.000 0.798 268 P CB 0.890 32.448 31.700 -0.237 0.000 0.979 269 I N 1.500 121.964 120.570 -0.176 0.000 2.354 269 I HA 0.229 4.395 4.170 -0.007 0.000 0.292 269 I C 0.160 176.202 176.117 -0.125 0.000 0.989 269 I CA -1.210 59.980 61.300 -0.183 0.000 1.188 269 I CB 1.938 39.730 38.000 -0.347 0.000 1.342 269 I HN 0.003 nan 8.210 nan 0.000 0.457 270 V N 6.939 126.795 119.914 -0.097 0.000 2.546 270 V HA 0.319 4.435 4.120 -0.007 0.000 0.284 270 V C -0.234 175.841 176.094 -0.031 0.000 1.050 270 V CA -0.283 61.943 62.300 -0.123 0.000 0.981 270 V CB 0.825 32.594 31.823 -0.089 0.000 0.990 270 V HN 0.538 nan 8.190 nan 0.000 0.474 271 F N 1.716 121.661 119.950 -0.010 0.000 2.593 271 F HA 0.906 5.428 4.527 -0.007 0.000 0.320 271 F C -0.458 175.352 175.800 0.016 0.000 1.060 271 F CA -1.551 56.440 58.000 -0.014 0.000 0.940 271 F CB 1.512 40.495 39.000 -0.027 0.000 1.268 271 F HN 0.395 nan 8.300 nan 0.000 0.475 272 E N 0.853 121.209 120.200 0.259 0.000 2.222 272 E HA 0.622 4.968 4.350 -0.007 0.000 0.272 272 E C 0.512 177.272 176.600 0.267 0.000 0.982 272 E CA 0.467 56.973 56.400 0.177 0.000 0.842 272 E CB 1.498 31.254 29.700 0.092 0.000 1.144 272 E HN 1.191 nan 8.360 nan 0.000 0.397 273 G N 3.105 112.023 108.800 0.197 0.000 2.512 273 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.254 273 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.254 273 G C -0.596 174.455 174.900 0.252 0.000 1.199 273 G CA 0.152 45.354 45.100 0.171 0.000 0.941 273 G HN 0.671 nan 8.290 nan 0.000 0.569 274 K N 0.102 120.533 120.400 0.053 0.000 2.201 274 K HA 0.478 4.794 4.320 -0.007 0.000 0.278 274 K C 0.164 176.562 176.600 -0.337 0.000 1.027 274 K CA -0.729 55.470 56.287 -0.147 0.000 0.909 274 K CB 0.704 32.831 32.500 -0.621 0.000 1.062 274 K HN 0.677 nan 8.250 nan 0.000 0.465 275 Y N 3.707 123.601 120.300 -0.677 0.000 2.895 275 Y HA -0.032 4.514 4.550 -0.007 0.000 0.334 275 Y C -0.822 174.673 175.900 -0.675 0.000 1.261 275 Y CA 0.264 57.610 58.100 -1.256 0.000 1.560 275 Y CB 0.444 38.060 38.460 -1.408 0.000 1.253 275 Y HN 0.207 nan 8.280 nan 0.000 0.582 276 V N 8.349 127.546 119.914 -1.195 0.000 2.472 276 V HA 0.020 4.135 4.120 -0.007 0.000 0.290 276 V C 0.050 175.420 176.094 -1.207 0.000 1.037 276 V CA -1.325 60.459 62.300 -0.861 0.000 0.908 276 V CB 1.035 32.550 31.823 -0.513 0.000 0.985 276 V HN 0.952 nan 8.190 nan 0.000 0.454 277 W N 5.017 125.866 121.300 -0.753 0.000 2.274 277 W HA 0.136 4.791 4.660 -0.008 0.000 0.345 277 W C -0.564 175.796 176.519 -0.264 0.000 1.265 277 W CA 0.646 57.763 57.345 -0.381 0.000 1.293 277 W CB 0.692 30.102 29.460 -0.083 0.000 1.175 277 W HN 0.705 nan 8.180 nan 0.000 0.577 278 D N 3.765 123.500 120.400 -1.109 0.000 2.419 278 D HA 0.065 4.701 4.640 -0.007 0.000 0.219 278 D C 0.511 176.240 176.300 -0.951 0.000 1.349 278 D CA -0.346 53.180 54.000 -0.790 0.000 0.964 278 D CB 0.836 41.439 40.800 -0.329 0.000 1.463 278 D HN 0.526 nan 8.370 nan 0.000 0.573 279 E N 1.393 121.130 120.200 -0.771 0.000 2.097 279 E HA -0.194 4.152 4.350 -0.007 0.000 0.196 279 E C 0.632 177.099 176.600 -0.222 0.000 1.000 279 E CA 1.437 57.602 56.400 -0.390 0.000 0.804 279 E CB 0.273 29.924 29.700 -0.082 0.000 0.740 279 E HN 0.477 nan 8.360 nan 0.000 0.454 280 D N -0.824 119.487 120.400 -0.148 0.000 2.224 280 D HA -0.094 4.542 4.640 -0.007 0.000 0.205 280 D C -0.005 176.120 176.300 -0.292 0.000 0.965 280 D CA 1.060 54.975 54.000 -0.143 0.000 0.852 280 D CB 0.146 40.929 40.800 -0.027 0.000 0.947 280 D HN 0.247 nan 8.370 nan 0.000 0.494 281 Y N -0.418 119.793 120.300 -0.148 0.000 2.511 281 Y HA 0.244 4.790 4.550 -0.007 0.000 0.356 281 Y C -1.807 174.077 175.900 -0.028 0.000 1.002 281 Y CA -1.724 56.341 58.100 -0.060 0.000 1.127 281 Y CB 1.628 40.082 38.460 -0.010 0.000 1.137 281 Y HN -0.073 nan 8.280 nan 0.000 0.652 282 P HA 0.036 nan 4.420 nan 0.000 0.251 282 P C -0.033 177.375 177.300 0.180 0.000 1.223 282 P CA 0.801 63.896 63.100 -0.008 0.000 0.796 282 P CB 0.996 32.702 31.700 0.010 0.000 1.068 283 L N 1.302 122.607 121.223 0.137 0.000 2.334 283 L HA 0.486 4.822 4.340 -0.007 0.000 0.275 283 L C 0.685 177.737 176.870 0.304 0.000 1.036 283 L CA -0.821 54.089 54.840 0.117 0.000 0.807 283 L CB 1.059 42.984 42.059 -0.223 0.000 1.231 283 L HN 0.156 nan 8.230 nan 0.000 0.438 284 H N 1.168 120.416 119.070 0.297 0.000 3.042 284 H HA 0.512 5.064 4.556 -0.007 0.000 0.346 284 H C -1.705 173.940 175.328 0.529 0.000 1.294 284 H CA -0.933 55.341 56.048 0.377 0.000 1.141 284 H CB 1.864 31.571 29.762 -0.091 0.000 1.872 284 H HN 0.439 nan 8.280 nan 0.000 0.541 285 I N 2.023 122.983 120.570 0.649 0.000 2.362 285 I HA 0.138 4.304 4.170 -0.007 0.000 0.289 285 I C -0.473 175.954 176.117 0.517 0.000 0.994 285 I CA -0.536 61.051 61.300 0.478 0.000 1.158 285 I CB 1.896 40.208 38.000 0.521 0.000 1.315 285 I HN 0.450 nan 8.210 nan 0.000 0.451 286 Q N 6.096 126.167 119.800 0.451 0.000 2.316 286 Q HA 0.281 4.617 4.340 -0.007 0.000 0.264 286 Q C -0.995 175.080 176.000 0.125 0.000 0.987 286 Q CA -0.463 55.583 55.803 0.405 0.000 0.852 286 Q CB 1.133 30.184 28.738 0.520 0.000 1.287 286 Q HN 0.604 nan 8.270 nan 0.000 0.448 287 H N 5.661 124.524 119.070 -0.346 0.000 2.604 287 H HA 0.508 5.060 4.556 -0.007 0.000 0.306 287 H C -0.510 174.581 175.328 -0.395 0.000 1.075 287 H CA -0.652 54.894 56.048 -0.836 0.000 1.357 287 H CB 0.523 29.250 29.762 -1.725 0.000 1.426 287 H HN 0.743 nan 8.280 nan 0.000 0.470 288 I N 1.875 122.288 120.570 -0.262 0.000 3.108 288 I HA 0.602 4.767 4.170 -0.007 0.000 0.312 288 I C -1.248 174.687 176.117 -0.303 0.000 1.095 288 I CA -1.407 59.685 61.300 -0.346 0.000 1.000 288 I CB 2.697 40.517 38.000 -0.301 0.000 1.229 288 I HN 0.484 nan 8.210 nan 0.000 0.454 289 R N 1.902 122.218 120.500 -0.308 0.000 2.621 289 R HA 0.795 5.130 4.340 -0.007 0.000 0.292 289 R C -1.275 174.900 176.300 -0.208 0.000 0.969 289 R CA -0.348 55.636 56.100 -0.194 0.000 0.887 289 R CB 2.019 32.213 30.300 -0.177 0.000 1.180 289 R HN 1.058 nan 8.270 nan 0.000 0.450 290 C N -0.622 118.582 119.300 -0.160 0.000 3.295 290 C HA 0.552 5.008 4.460 -0.007 0.000 0.341 290 C C -1.123 173.709 174.990 -0.264 0.000 1.418 290 C CA -1.022 57.870 59.018 -0.210 0.000 1.240 290 C CB 1.453 29.084 27.740 -0.182 0.000 1.562 290 C HN 0.850 nan 8.230 nan 0.000 0.457 291 E N 0.217 120.135 120.200 -0.471 0.000 2.249 291 E HA 0.884 5.229 4.350 -0.007 0.000 0.263 291 E C -1.130 175.093 176.600 -0.628 0.000 0.950 291 E CA -0.300 55.654 56.400 -0.744 0.000 0.827 291 E CB 2.127 31.180 29.700 -1.078 0.000 1.220 291 E HN 0.757 nan 8.360 nan 0.000 0.411 292 F N -1.390 118.379 119.950 -0.303 0.000 2.773 292 F HA 0.682 5.205 4.527 -0.007 0.000 0.314 292 F C -1.401 174.564 175.800 0.276 0.000 1.160 292 F CA -1.172 56.848 58.000 0.033 0.000 0.920 292 F CB 1.411 40.320 39.000 -0.151 0.000 1.323 292 F HN 0.270 nan 8.300 nan 0.000 0.457 293 E N 1.243 121.863 120.200 0.699 0.000 2.290 293 E HA 0.536 4.882 4.350 -0.007 0.000 0.274 293 E C -1.915 174.986 176.600 0.501 0.000 0.889 293 E CA -0.693 56.023 56.400 0.528 0.000 0.760 293 E CB 2.084 31.962 29.700 0.296 0.000 1.206 293 E HN 0.846 nan 8.360 nan 0.000 0.419 294 L N 3.495 124.940 121.223 0.371 0.000 2.455 294 L HA 0.262 4.598 4.340 -0.007 0.000 0.272 294 L C -0.422 176.432 176.870 -0.027 0.000 1.174 294 L CA 0.494 55.288 54.840 -0.077 0.000 0.869 294 L CB 0.217 42.210 42.059 -0.109 0.000 1.130 294 L HN 0.467 nan 8.230 nan 0.000 0.474 295 K N 3.489 123.815 120.400 -0.122 0.000 2.185 295 K HA 0.228 4.544 4.320 -0.007 0.000 0.271 295 K C -0.183 176.435 176.600 0.030 0.000 1.013 295 K CA -0.533 55.727 56.287 -0.044 0.000 0.943 295 K CB 0.488 32.913 32.500 -0.125 0.000 0.998 295 K HN 0.513 nan 8.250 nan 0.000 0.468 296 E N 0.116 120.336 120.200 0.033 0.000 2.442 296 E HA 0.057 4.403 4.350 -0.007 0.000 0.262 296 E C 0.938 177.494 176.600 -0.073 0.000 1.004 296 E CA 1.595 57.999 56.400 0.006 0.000 0.928 296 E CB 0.400 30.102 29.700 0.002 0.000 0.937 296 E HN 0.760 nan 8.360 nan 0.000 0.446 297 G N 1.726 110.376 108.800 -0.249 0.000 2.176 297 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.253 297 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.253 297 G C -0.514 173.543 174.900 -1.405 0.000 0.979 297 G CA -0.084 44.550 45.100 -0.778 0.000 0.641 297 G HN 0.425 nan 8.290 nan 0.000 0.530 298 Y N -0.158 119.718 120.300 -0.707 0.000 2.429 298 Y HA 0.668 5.213 4.550 -0.007 0.000 0.342 298 Y C 1.035 176.810 175.900 -0.207 0.000 1.004 298 Y CA -1.137 56.612 58.100 -0.585 0.000 1.075 298 Y CB 1.254 39.370 38.460 -0.573 0.000 1.214 298 Y HN 0.111 nan 8.280 nan 0.000 0.455 299 I N 6.275 126.885 120.570 0.067 0.000 2.588 299 I HA 0.114 4.280 4.170 -0.007 0.000 0.283 299 I C -2.058 173.973 176.117 -0.143 0.000 1.119 299 I CA -1.743 59.495 61.300 -0.103 0.000 1.419 299 I CB 0.689 38.500 38.000 -0.315 0.000 1.394 299 I HN 0.305 nan 8.210 nan 0.000 0.562 300 P HA 0.083 nan 4.420 nan 0.000 0.275 300 P C 0.132 177.365 177.300 -0.111 0.000 1.228 300 P CA -0.139 62.884 63.100 -0.128 0.000 0.786 300 P CB 1.044 32.812 31.700 0.114 0.000 0.927 301 T N -1.618 113.017 114.554 0.134 0.000 3.087 301 T HA 0.283 4.629 4.350 -0.007 0.000 0.283 301 T C 0.504 175.397 174.700 0.321 0.000 0.956 301 T CA -0.055 62.088 62.100 0.073 0.000 0.894 301 T CB -0.372 68.343 68.868 -0.255 0.000 1.160 301 T HN 0.195 nan 8.240 nan 0.000 0.532 302 I N 2.676 123.388 120.570 0.236 0.000 2.304 302 I HA 0.418 4.583 4.170 -0.007 0.000 0.291 302 I C -0.237 175.860 176.117 -0.033 0.000 1.018 302 I CA -0.630 60.607 61.300 -0.104 0.000 1.260 302 I CB 1.445 38.986 38.000 -0.764 0.000 1.390 302 I HN 0.253 nan 8.210 nan 0.000 0.475 303 Q N 7.898 127.635 119.800 -0.105 0.000 2.325 303 Q HA 0.563 4.898 4.340 -0.007 0.000 0.270 303 Q C -1.495 174.415 176.000 -0.149 0.000 1.020 303 Q CA -0.577 55.051 55.803 -0.290 0.000 0.785 303 Q CB 1.681 30.061 28.738 -0.597 0.000 1.259 303 Q HN 0.665 nan 8.270 nan 0.000 0.452 304 I N 4.703 125.199 120.570 -0.124 0.000 2.371 304 I HA 0.336 4.502 4.170 -0.007 0.000 0.282 304 I C -0.185 175.984 176.117 0.087 0.000 1.031 304 I CA -0.629 60.669 61.300 -0.004 0.000 1.180 304 I CB 1.100 39.099 38.000 -0.001 0.000 1.336 304 I HN 0.501 nan 8.210 nan 0.000 0.467 305 K N 4.959 125.394 120.400 0.059 0.000 2.098 305 K HA 0.516 4.831 4.320 -0.007 0.000 0.244 305 K C 0.345 176.989 176.600 0.073 0.000 1.014 305 K CA -0.808 55.516 56.287 0.061 0.000 0.917 305 K CB 0.664 33.184 32.500 0.033 0.000 1.072 305 K HN 0.391 nan 8.250 nan 0.000 0.477 306 R N -0.292 120.237 120.500 0.048 0.000 3.641 306 R HA -0.167 4.169 4.340 -0.007 0.000 0.286 306 R C -0.528 175.780 176.300 0.012 0.000 1.153 306 R CA 0.800 56.913 56.100 0.022 0.000 0.775 306 R CB -1.825 28.483 30.300 0.015 0.000 1.215 306 R HN 0.718 nan 8.270 nan 0.000 0.474 307 S N -0.599 115.116 115.700 0.026 0.000 2.568 307 S HA 0.504 4.970 4.470 -0.007 0.000 0.293 307 S C 0.782 175.282 174.600 -0.167 0.000 1.089 307 S CA -0.914 57.263 58.200 -0.037 0.000 0.945 307 S CB 1.986 65.249 63.200 0.106 0.000 1.077 307 S HN 0.360 nan 8.310 nan 0.000 0.485 308 R N 0.781 121.033 120.500 -0.413 0.000 2.335 308 R HA 0.205 4.541 4.340 -0.007 0.000 0.223 308 R C -0.492 175.426 176.300 -0.637 0.000 0.940 308 R CA 0.348 56.146 56.100 -0.504 0.000 1.086 308 R CB -0.594 29.375 30.300 -0.551 0.000 1.073 308 R HN 0.590 nan 8.270 nan 0.000 0.504 309 F N -0.332 119.407 119.950 -0.352 0.000 2.752 309 F HA 0.338 4.860 4.527 -0.007 0.000 0.310 309 F C -0.239 175.056 175.800 -0.842 0.000 1.097 309 F CA -0.703 56.902 58.000 -0.658 0.000 1.238 309 F CB 0.418 38.836 39.000 -0.969 0.000 1.061 309 F HN -0.132 nan 8.300 nan 0.000 0.591 310 Y N -1.012 119.383 120.300 0.159 0.000 2.470 310 Y HA 0.453 4.999 4.550 -0.007 0.000 0.341 310 Y C 0.273 176.202 175.900 0.048 0.000 1.021 310 Y CA -2.631 55.530 58.100 0.100 0.000 1.025 310 Y CB 1.179 39.703 38.460 0.107 0.000 1.266 310 Y HN -0.151 nan 8.280 nan 0.000 0.448 311 K N 0.976 121.467 120.400 0.152 0.000 3.619 311 K HA -0.169 4.147 4.320 -0.007 0.000 0.275 311 K C 0.890 177.571 176.600 0.135 0.000 0.993 311 K CA 0.542 56.920 56.287 0.151 0.000 0.787 311 K CB -1.104 31.505 32.500 0.182 0.000 1.431 311 K HN 1.201 nan 8.250 nan 0.000 0.451 312 G N 0.848 109.698 108.800 0.084 0.000 2.679 312 G HA2 -0.193 3.762 3.960 -0.007 0.000 0.212 312 G HA3 -0.193 3.762 3.960 -0.007 0.000 0.212 312 G C 0.914 175.794 174.900 -0.033 0.000 1.137 312 G CA 0.816 45.939 45.100 0.038 0.000 0.787 312 G HN 0.746 nan 8.290 nan 0.000 0.534 313 N N -0.886 117.802 118.700 -0.020 0.000 2.325 313 N HA 0.087 4.823 4.740 -0.007 0.000 0.182 313 N C 0.608 176.064 175.510 -0.090 0.000 1.088 313 N CA -0.197 52.821 53.050 -0.052 0.000 0.879 313 N CB 0.186 38.681 38.487 0.014 0.000 0.983 313 N HN 0.195 nan 8.380 nan 0.000 0.471 314 E N 0.443 120.619 120.200 -0.040 0.000 2.360 314 E HA 0.015 4.361 4.350 -0.007 0.000 0.269 314 E C -1.075 175.458 176.600 -0.112 0.000 1.022 314 E CA -0.203 56.211 56.400 0.023 0.000 0.887 314 E CB 0.601 30.362 29.700 0.102 0.000 0.990 314 E HN 0.308 nan 8.360 nan 0.000 0.426 315 Y N 2.625 123.038 120.300 0.189 0.000 2.327 315 Y HA 0.205 4.751 4.550 -0.007 0.000 0.336 315 Y C 0.100 176.124 175.900 0.207 0.000 1.035 315 Y CA -0.482 57.726 58.100 0.180 0.000 1.165 315 Y CB 0.652 39.225 38.460 0.187 0.000 1.181 315 Y HN 0.288 nan 8.280 nan 0.000 0.494 316 L N 4.816 126.222 121.223 0.304 0.000 2.275 316 L HA 0.341 4.676 4.340 -0.007 0.000 0.288 316 L C 1.043 178.169 176.870 0.428 0.000 1.046 316 L CA -0.692 54.332 54.840 0.307 0.000 0.805 316 L CB 1.020 43.227 42.059 0.246 0.000 1.193 316 L HN 0.573 nan 8.230 nan 0.000 0.426 317 K N 1.029 121.642 120.400 0.355 0.000 2.515 317 K HA 0.049 4.364 4.320 -0.007 0.000 0.196 317 K C 0.445 177.297 176.600 0.419 0.000 1.038 317 K CA 0.307 56.794 56.287 0.334 0.000 0.967 317 K CB 0.100 32.743 32.500 0.238 0.000 0.780 317 K HN 0.620 nan 8.250 nan 0.000 0.483 318 S N -1.047 114.935 115.700 0.470 0.000 2.614 318 S HA 0.078 4.544 4.470 -0.007 0.000 0.280 318 S C 0.183 174.779 174.600 -0.007 0.000 1.111 318 S CA -0.182 58.208 58.200 0.317 0.000 0.847 318 S CB 0.902 64.207 63.200 0.176 0.000 1.079 318 S HN 0.098 nan 8.310 nan 0.000 0.452 319 S N 1.553 116.857 115.700 -0.660 0.000 2.562 319 S HA 0.364 4.830 4.470 -0.007 0.000 0.221 319 S C 1.530 175.993 174.600 -0.228 0.000 0.975 319 S CA 0.693 58.388 58.200 -0.841 0.000 0.918 319 S CB -0.473 61.875 63.200 -1.419 0.000 0.772 319 S HN 2.455 nan 8.310 nan 0.000 0.531 320 G N 1.111 109.843 108.800 -0.113 0.000 2.305 320 G HA2 0.085 4.041 3.960 -0.007 0.000 0.287 320 G HA3 0.085 4.041 3.960 -0.007 0.000 0.287 320 G C 0.977 175.827 174.900 -0.083 0.000 1.036 320 G CA 0.251 45.338 45.100 -0.022 0.000 0.887 320 G HN 1.835 nan 8.290 nan 0.000 0.505 321 G N -1.962 106.765 108.800 -0.121 0.000 2.143 321 G HA2 -0.151 3.804 3.960 -0.007 0.000 0.249 321 G HA3 -0.151 3.804 3.960 -0.007 0.000 0.249 321 G C -0.019 174.741 174.900 -0.233 0.000 0.981 321 G CA 0.910 45.927 45.100 -0.139 0.000 0.665 321 G HN 1.003 nan 8.290 nan 0.000 0.528 322 E N -0.432 119.596 120.200 -0.286 0.000 2.336 322 E HA 0.571 4.917 4.350 -0.007 0.000 0.267 322 E C -0.016 176.423 176.600 -0.268 0.000 0.906 322 E CA -0.994 55.168 56.400 -0.397 0.000 0.781 322 E CB 1.500 30.774 29.700 -0.710 0.000 1.261 322 E HN 0.079 nan 8.360 nan 0.000 0.436 323 I N 1.464 121.904 120.570 -0.216 0.000 2.325 323 I HA 0.260 4.426 4.170 -0.007 0.000 0.291 323 I C 0.308 176.416 176.117 -0.015 0.000 1.019 323 I CA -0.588 60.632 61.300 -0.133 0.000 1.302 323 I CB 0.211 38.150 38.000 -0.102 0.000 1.401 323 I HN 0.365 nan 8.210 nan 0.000 0.485 324 A N 5.849 128.664 122.820 -0.008 0.000 2.260 324 A HA 0.335 4.651 4.320 -0.007 0.000 0.308 324 A C -0.144 177.488 177.584 0.079 0.000 1.254 324 A CA -0.521 51.586 52.037 0.116 0.000 0.874 324 A CB 0.332 19.429 19.000 0.161 0.000 1.153 324 A HN 0.654 nan 8.150 nan 0.000 0.527 325 D N 3.466 123.939 120.400 0.123 0.000 2.412 325 D HA 0.519 5.155 4.640 -0.007 0.000 0.224 325 D C -0.744 175.640 176.300 0.141 0.000 1.093 325 D CA 0.040 54.111 54.000 0.118 0.000 0.850 325 D CB 0.461 41.348 40.800 0.146 0.000 1.046 325 D HN 0.523 nan 8.370 nan 0.000 0.507 326 L N 0.518 121.815 121.223 0.124 0.000 2.445 326 L HA 0.643 4.979 4.340 -0.007 0.000 0.262 326 L C -1.242 175.721 176.870 0.154 0.000 0.974 326 L CA -1.154 53.774 54.840 0.147 0.000 0.822 326 L CB 1.573 43.684 42.059 0.086 0.000 1.339 326 L HN 0.120 nan 8.230 nan 0.000 0.409 327 W N 3.146 124.491 121.300 0.076 0.000 2.314 327 W HA 0.756 5.412 4.660 -0.007 0.000 0.310 327 W C -0.671 175.889 176.519 0.068 0.000 1.075 327 W CA -0.150 57.257 57.345 0.104 0.000 1.253 327 W CB 1.517 31.041 29.460 0.106 0.000 1.238 327 W HN 0.270 nan 8.180 nan 0.000 0.440 328 L N 3.537 124.901 121.223 0.234 0.000 2.381 328 L HA 0.482 4.818 4.340 -0.007 0.000 0.268 328 L C 0.615 177.504 176.870 0.032 0.000 0.997 328 L CA -1.072 53.822 54.840 0.089 0.000 0.818 328 L CB 2.002 44.083 42.059 0.036 0.000 1.310 328 L HN 0.423 nan 8.230 nan 0.000 0.416 329 S N 0.546 116.156 115.700 -0.151 0.000 2.600 329 S HA 0.040 4.506 4.470 -0.007 0.000 0.265 329 S C 1.016 175.441 174.600 -0.293 0.000 1.325 329 S CA -0.225 57.763 58.200 -0.354 0.000 1.002 329 S CB 0.709 63.368 63.200 -0.902 0.000 0.921 329 S HN 0.846 nan 8.310 nan 0.000 0.554 330 N N 0.792 119.287 118.700 -0.341 0.000 2.381 330 N HA -0.123 4.613 4.740 -0.007 0.000 0.182 330 N C 1.369 176.744 175.510 -0.225 0.000 1.025 330 N CA 1.120 53.959 53.050 -0.351 0.000 0.888 330 N CB -0.599 37.586 38.487 -0.504 0.000 0.965 330 N HN 0.424 nan 8.380 nan 0.000 0.438 331 V N 2.013 121.729 119.914 -0.331 0.000 2.307 331 V HA -0.181 3.934 4.120 -0.007 0.000 0.245 331 V C 2.028 177.934 176.094 -0.313 0.000 1.045 331 V CA 1.876 63.883 62.300 -0.488 0.000 1.024 331 V CB -0.576 30.687 31.823 -0.934 0.000 0.651 331 V HN 0.216 nan 8.190 nan 0.000 0.449 332 D N 0.080 120.309 120.400 -0.285 0.000 2.092 332 D HA -0.185 4.451 4.640 -0.007 0.000 0.193 332 D C 1.999 178.229 176.300 -0.117 0.000 0.994 332 D CA 1.371 55.264 54.000 -0.179 0.000 0.828 332 D CB -0.319 40.386 40.800 -0.158 0.000 0.963 332 D HN 0.308 nan 8.370 nan 0.000 0.450 333 L N 1.273 122.441 121.223 -0.092 0.000 2.093 333 L HA -0.116 4.219 4.340 -0.007 0.000 0.208 333 L C 2.002 178.873 176.870 0.002 0.000 1.085 333 L CA 1.629 56.455 54.840 -0.022 0.000 0.755 333 L CB -0.421 41.667 42.059 0.047 0.000 0.904 333 L HN -0.041 nan 8.230 nan 0.000 0.435 334 E N -0.987 119.206 120.200 -0.012 0.000 2.077 334 E HA -0.247 4.099 4.350 -0.007 0.000 0.193 334 E C 2.067 178.695 176.600 0.047 0.000 0.989 334 E CA 1.333 57.748 56.400 0.024 0.000 0.800 334 E CB -0.261 29.443 29.700 0.007 0.000 0.746 334 E HN 0.378 nan 8.360 nan 0.000 0.452 335 L N 0.674 121.914 121.223 0.029 0.000 2.017 335 L HA -0.142 4.194 4.340 -0.007 0.000 0.208 335 L C 2.277 179.138 176.870 -0.015 0.000 1.073 335 L CA 1.713 56.569 54.840 0.027 0.000 0.745 335 L CB -0.340 41.690 42.059 -0.048 0.000 0.894 335 L HN 0.167 nan 8.230 nan 0.000 0.432 336 M N -0.959 118.622 119.600 -0.031 0.000 2.159 336 M HA -0.259 4.217 4.480 -0.007 0.000 0.263 336 M C 2.131 178.484 176.300 0.089 0.000 1.063 336 M CA 1.783 57.097 55.300 0.023 0.000 1.110 336 M CB -0.117 32.438 32.600 -0.075 0.000 1.374 336 M HN 0.164 nan 8.290 nan 0.000 0.411 337 K N -0.360 120.071 120.400 0.052 0.000 2.283 337 K HA -0.138 4.178 4.320 -0.007 0.000 0.202 337 K C 1.885 178.497 176.600 0.020 0.000 1.048 337 K CA 0.963 57.285 56.287 0.057 0.000 0.948 337 K CB -0.034 32.505 32.500 0.065 0.000 0.742 337 K HN 0.424 nan 8.250 nan 0.000 0.458 338 E N -0.322 119.888 120.200 0.017 0.000 2.340 338 E HA -0.067 4.278 4.350 -0.007 0.000 0.194 338 E C 1.258 177.634 176.600 -0.374 0.000 0.996 338 E CA 0.578 56.936 56.400 -0.070 0.000 0.869 338 E CB 0.366 30.102 29.700 0.060 0.000 0.835 338 E HN 0.474 nan 8.360 nan 0.000 0.493 339 H N -1.802 117.001 119.070 -0.446 0.000 2.516 339 H HA 0.084 4.635 4.556 -0.007 0.000 0.284 339 H C 0.037 174.950 175.328 -0.692 0.000 0.999 339 H CA 0.226 55.819 56.048 -0.759 0.000 1.303 339 H CB 0.728 30.230 29.762 -0.433 0.000 1.452 339 H HN 0.010 nan 8.280 nan 0.000 0.530 340 Y N 0.730 120.932 120.300 -0.163 0.000 2.567 340 Y HA 0.180 4.726 4.550 -0.007 0.000 0.333 340 Y C 0.121 175.995 175.900 -0.043 0.000 1.106 340 Y CA -1.069 56.983 58.100 -0.079 0.000 1.157 340 Y CB 1.210 39.633 38.460 -0.063 0.000 1.277 340 Y HN -0.078 nan 8.280 nan 0.000 0.490 341 D N 2.571 123.111 120.400 0.234 0.000 2.347 341 D HA 0.281 4.916 4.640 -0.007 0.000 0.235 341 D C -0.859 175.651 176.300 0.351 0.000 1.149 341 D CA 0.015 54.143 54.000 0.213 0.000 0.850 341 D CB 0.900 41.788 40.800 0.146 0.000 1.061 341 D HN 0.335 nan 8.370 nan 0.000 0.487 342 L N 3.805 125.188 121.223 0.267 0.000 2.289 342 L HA 0.384 4.719 4.340 -0.007 0.000 0.285 342 L C -0.327 176.708 176.870 0.275 0.000 1.049 342 L CA -0.824 54.156 54.840 0.234 0.000 0.804 342 L CB 0.444 42.567 42.059 0.107 0.000 1.195 342 L HN 0.366 nan 8.230 nan 0.000 0.428 343 Y N 1.037 121.364 120.300 0.044 0.000 2.597 343 Y HA 0.469 5.015 4.550 -0.007 0.000 0.340 343 Y C -0.065 175.824 175.900 -0.019 0.000 1.097 343 Y CA -1.685 56.423 58.100 0.015 0.000 1.037 343 Y CB 1.125 39.595 38.460 0.017 0.000 1.305 343 Y HN 0.550 nan 8.280 nan 0.000 0.463 344 N N -0.327 118.415 118.700 0.069 0.000 2.725 344 N HA -0.145 4.591 4.740 -0.007 0.000 0.251 344 N C -1.247 174.185 175.510 -0.130 0.000 1.031 344 N CA 0.644 53.673 53.050 -0.036 0.000 0.720 344 N CB -1.443 37.000 38.487 -0.073 0.000 0.930 344 N HN 0.541 nan 8.380 nan 0.000 0.543 345 V N 0.267 120.107 119.914 -0.124 0.000 2.461 345 V HA 0.130 4.246 4.120 -0.007 0.000 0.275 345 V C 0.920 176.815 176.094 -0.332 0.000 1.047 345 V CA -0.316 61.808 62.300 -0.293 0.000 0.955 345 V CB 1.610 33.185 31.823 -0.414 0.000 0.988 345 V HN 0.221 nan 8.190 nan 0.000 0.471 346 E N 4.268 124.251 120.200 -0.361 0.000 2.109 346 E HA 0.320 4.666 4.350 -0.007 0.000 0.278 346 E C -1.547 174.840 176.600 -0.356 0.000 0.954 346 E CA -0.627 55.621 56.400 -0.254 0.000 0.779 346 E CB 0.758 30.344 29.700 -0.190 0.000 1.093 346 E HN 0.653 nan 8.360 nan 0.000 0.401 347 Y N 4.714 124.966 120.300 -0.081 0.000 2.477 347 Y HA 0.141 4.687 4.550 -0.007 0.000 0.349 347 Y C 0.699 176.539 175.900 -0.100 0.000 0.977 347 Y CA -0.473 57.584 58.100 -0.072 0.000 1.214 347 Y CB 0.494 38.953 38.460 -0.002 0.000 1.124 347 Y HN 0.606 nan 8.280 nan 0.000 0.521 348 I N 1.180 121.678 120.570 -0.120 0.000 2.315 348 I HA -0.067 4.098 4.170 -0.007 0.000 0.233 348 I C 0.882 176.980 176.117 -0.031 0.000 1.067 348 I CA 0.986 62.182 61.300 -0.173 0.000 1.376 348 I CB -0.187 37.511 38.000 -0.503 0.000 1.143 348 I HN 0.584 nan 8.210 nan 0.000 0.421 349 S N -1.738 113.925 115.700 -0.062 0.000 2.661 349 S HA 0.846 5.312 4.470 -0.007 0.000 0.268 349 S C -0.528 173.933 174.600 -0.231 0.000 1.162 349 S CA -0.177 57.989 58.200 -0.058 0.000 0.817 349 S CB 1.380 64.556 63.200 -0.039 0.000 1.141 349 S HN 0.611 nan 8.310 nan 0.000 0.477 350 G N -0.517 107.828 108.800 -0.759 0.000 2.356 350 G HA2 0.520 4.476 3.960 -0.007 0.000 0.294 350 G HA3 0.520 4.476 3.960 -0.007 0.000 0.294 350 G C -2.464 171.665 174.900 -1.286 0.000 1.423 350 G CA -0.768 43.788 45.100 -0.907 0.000 0.806 350 G HN 0.881 nan 8.290 nan 0.000 0.527 351 L N 0.040 120.965 121.223 -0.497 0.000 2.330 351 L HA 0.759 5.095 4.340 -0.007 0.000 0.271 351 L C 0.288 177.118 176.870 -0.068 0.000 1.013 351 L CA -0.850 53.773 54.840 -0.360 0.000 0.816 351 L CB 2.039 43.879 42.059 -0.365 0.000 1.287 351 L HN 0.812 nan 8.230 nan 0.000 0.435 352 K N 0.556 120.919 120.400 -0.062 0.000 2.318 352 K HA 0.812 5.128 4.320 -0.007 0.000 0.249 352 K C -1.568 174.908 176.600 -0.206 0.000 0.942 352 K CA -0.550 55.797 56.287 0.101 0.000 0.808 352 K CB 1.826 34.589 32.500 0.438 0.000 1.189 352 K HN 0.326 nan 8.250 nan 0.000 0.428 353 F N 0.931 121.073 119.950 0.320 0.000 2.563 353 F HA 0.385 4.908 4.527 -0.007 0.000 0.316 353 F C -0.070 175.732 175.800 0.003 0.000 1.076 353 F CA -1.184 56.939 58.000 0.205 0.000 0.921 353 F CB 2.019 41.056 39.000 0.062 0.000 1.209 353 F HN 0.418 nan 8.300 nan 0.000 0.462 354 K N 1.448 121.714 120.400 -0.222 0.000 2.187 354 K HA 0.789 5.105 4.320 -0.007 0.000 0.247 354 K C -0.641 175.774 176.600 -0.309 0.000 1.019 354 K CA -0.708 55.239 56.287 -0.565 0.000 0.893 354 K CB 0.624 32.517 32.500 -1.013 0.000 1.025 354 K HN 0.707 nan 8.250 nan 0.000 0.500 355 A N 0.364 123.138 122.820 -0.076 0.000 2.594 355 A HA 0.644 4.960 4.320 -0.007 0.000 0.295 355 A C -0.996 176.720 177.584 0.220 0.000 1.071 355 A CA -0.570 51.547 52.037 0.133 0.000 0.685 355 A CB 2.310 21.333 19.000 0.037 0.000 1.285 355 A HN 0.667 nan 8.150 nan 0.000 0.405 356 T N -0.481 114.157 114.554 0.140 0.000 2.739 356 T HA 0.760 5.106 4.350 -0.007 0.000 0.303 356 T C -0.726 173.960 174.700 -0.024 0.000 1.389 356 T CA 0.409 62.515 62.100 0.010 0.000 1.001 356 T CB 1.629 70.414 68.868 -0.138 0.000 1.436 356 T HN 1.914 nan 8.240 nan 0.000 0.500 357 T N -1.088 113.432 114.554 -0.056 0.000 2.912 357 T HA 0.629 4.974 4.350 -0.007 0.000 0.288 357 T C 1.033 175.676 174.700 -0.096 0.000 1.030 357 T CA 0.481 62.542 62.100 -0.065 0.000 1.020 357 T CB 1.018 69.842 68.868 -0.073 0.000 1.056 357 T HN 1.955 nan 8.240 nan 0.000 0.480 358 G N 1.344 110.091 108.800 -0.088 0.000 2.147 358 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.244 358 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.244 358 G C 0.688 175.540 174.900 -0.080 0.000 1.005 358 G CA 0.324 45.357 45.100 -0.112 0.000 0.713 358 G HN 0.857 nan 8.290 nan 0.000 0.515 359 L N -1.674 119.471 121.223 -0.130 0.000 2.261 359 L HA 0.067 4.403 4.340 -0.007 0.000 0.216 359 L C 2.223 178.996 176.870 -0.162 0.000 1.114 359 L CA 1.384 56.074 54.840 -0.250 0.000 0.777 359 L CB -0.234 41.558 42.059 -0.446 0.000 0.910 359 L HN 0.394 nan 8.230 nan 0.000 0.440 360 F N -2.215 117.891 119.950 0.259 0.000 2.678 360 F HA 0.101 4.623 4.527 -0.008 0.000 0.305 360 F C 2.095 178.126 175.800 0.385 0.000 1.090 360 F CA -0.267 57.979 58.000 0.411 0.000 1.272 360 F CB -0.042 39.134 39.000 0.293 0.000 1.060 360 F HN -0.191 nan 8.300 nan 0.000 0.576 361 K N 1.175 121.749 120.400 0.290 0.000 2.001 361 K HA -0.247 4.068 4.320 -0.007 0.000 0.223 361 K C 1.319 178.116 176.600 0.329 0.000 1.055 361 K CA 2.480 58.869 56.287 0.170 0.000 0.965 361 K CB -0.481 31.986 32.500 -0.054 0.000 0.730 361 K HN 0.181 nan 8.250 nan 0.000 0.449 362 D N -0.188 120.363 120.400 0.252 0.000 2.116 362 D HA -0.181 4.454 4.640 -0.007 0.000 0.193 362 D C 1.780 178.264 176.300 0.306 0.000 0.998 362 D CA 0.958 55.089 54.000 0.217 0.000 0.836 362 D CB -0.532 40.353 40.800 0.140 0.000 0.951 362 D HN 0.197 nan 8.370 nan 0.000 0.449 363 F N 1.272 121.420 119.950 0.331 0.000 2.043 363 F HA -0.189 4.337 4.527 -0.002 0.000 0.297 363 F C 2.294 178.373 175.800 0.465 0.000 1.121 363 F CA 1.365 59.639 58.000 0.456 0.000 1.199 363 F CB -0.358 39.045 39.000 0.672 0.000 0.968 363 F HN -0.115 nan 8.300 nan 0.000 0.478 364 I N 0.508 121.422 120.570 0.572 0.000 2.202 364 I HA -0.292 3.874 4.170 -0.007 0.000 0.242 364 I C 1.932 178.192 176.117 0.238 0.000 1.091 364 I CA 1.784 63.334 61.300 0.416 0.000 1.368 364 I CB -0.672 37.654 38.000 0.543 0.000 1.058 364 I HN 0.254 nan 8.210 nan 0.000 0.410 365 D N 0.625 121.189 120.400 0.274 0.000 2.269 365 D HA -0.194 4.442 4.640 -0.007 0.000 0.208 365 D C 1.894 178.238 176.300 0.072 0.000 0.963 365 D CA 0.696 54.791 54.000 0.158 0.000 0.864 365 D CB -0.413 40.501 40.800 0.189 0.000 0.936 365 D HN 0.252 nan 8.370 nan 0.000 0.505 366 K N 0.016 120.415 120.400 -0.001 0.000 2.002 366 K HA -0.137 4.179 4.320 -0.007 0.000 0.209 366 K C 1.522 177.977 176.600 -0.241 0.000 1.048 366 K CA 1.191 57.365 56.287 -0.188 0.000 0.930 366 K CB -0.325 31.959 32.500 -0.361 0.000 0.714 366 K HN 0.261 nan 8.250 nan 0.000 0.438 367 W N 0.531 121.755 121.300 -0.126 0.000 2.658 367 W HA 0.009 4.666 4.660 -0.005 0.000 0.263 367 W C 2.146 178.627 176.519 -0.063 0.000 1.274 367 W CA 0.511 57.775 57.345 -0.135 0.000 1.343 367 W CB 0.116 29.402 29.460 -0.290 0.000 1.106 367 W HN 0.118 nan 8.180 nan 0.000 0.615 368 T N -0.495 114.154 114.554 0.158 0.000 2.812 368 T HA -0.261 4.085 4.350 -0.007 0.000 0.264 368 T C 1.350 176.094 174.700 0.074 0.000 1.042 368 T CA 1.293 63.447 62.100 0.090 0.000 1.140 368 T CB -0.609 68.282 68.868 0.037 0.000 0.870 368 T HN 0.126 nan 8.240 nan 0.000 0.445 369 Y N 1.796 122.076 120.300 -0.033 0.000 2.097 369 Y HA -0.121 4.421 4.550 -0.014 0.000 0.282 369 Y C 2.023 177.894 175.900 -0.048 0.000 1.152 369 Y CA 0.971 59.039 58.100 -0.053 0.000 1.136 369 Y CB -0.549 37.862 38.460 -0.081 0.000 0.975 369 Y HN 0.162 nan 8.280 nan 0.000 0.498 370 I N 0.287 120.839 120.570 -0.031 0.000 2.335 370 I HA -0.328 3.837 4.170 -0.007 0.000 0.251 370 I C 2.582 178.659 176.117 -0.066 0.000 1.129 370 I CA 1.728 62.979 61.300 -0.082 0.000 1.402 370 I CB -0.418 37.569 38.000 -0.022 0.000 1.069 370 I HN 0.235 nan 8.210 nan 0.000 0.424 371 K N 0.788 121.185 120.400 -0.006 0.000 2.001 371 K HA -0.154 4.161 4.320 -0.007 0.000 0.208 371 K C 2.029 178.572 176.600 -0.094 0.000 1.048 371 K CA 1.950 58.224 56.287 -0.021 0.000 0.932 371 K CB -0.136 32.376 32.500 0.021 0.000 0.715 371 K HN 0.164 nan 8.250 nan 0.000 0.437 372 T N 0.329 114.806 114.554 -0.128 0.000 2.803 372 T HA -0.130 4.216 4.350 -0.007 0.000 0.269 372 T C 1.698 176.270 174.700 -0.214 0.000 1.052 372 T CA 1.933 63.940 62.100 -0.154 0.000 1.136 372 T CB -0.349 68.429 68.868 -0.150 0.000 0.864 372 T HN 0.582 nan 8.240 nan 0.000 0.467 373 T N -0.712 113.644 114.554 -0.330 0.000 3.040 373 T HA 0.264 4.609 4.350 -0.007 0.000 0.250 373 T C 0.815 175.390 174.700 -0.207 0.000 1.058 373 T CA -0.064 61.832 62.100 -0.339 0.000 0.988 373 T CB 0.023 68.518 68.868 -0.622 0.000 0.993 373 T HN 0.380 nan 8.240 nan 0.000 0.519 374 S N -0.040 115.563 115.700 -0.161 0.000 2.607 374 S HA 0.660 5.126 4.470 -0.007 0.000 0.303 374 S C -0.883 173.660 174.600 -0.096 0.000 1.086 374 S CA -0.908 57.226 58.200 -0.110 0.000 0.995 374 S CB 2.453 65.601 63.200 -0.087 0.000 1.084 374 S HN 0.385 nan 8.310 nan 0.000 0.507 375 E N 0.143 120.292 120.200 -0.085 0.000 2.243 375 E HA 0.577 4.923 4.350 -0.007 0.000 0.260 375 E C 1.180 177.714 176.600 -0.111 0.000 0.985 375 E CA -0.601 55.748 56.400 -0.086 0.000 0.858 375 E CB 1.063 30.724 29.700 -0.066 0.000 1.210 375 E HN 0.995 nan 8.360 nan 0.000 0.411 376 G N 1.183 109.911 108.800 -0.121 0.000 2.700 376 G HA2 -0.480 3.476 3.960 -0.007 0.000 0.350 376 G HA3 -0.480 3.476 3.960 -0.007 0.000 0.350 376 G C 1.112 175.815 174.900 -0.329 0.000 1.250 376 G CA 1.329 46.327 45.100 -0.169 0.000 0.978 376 G HN 0.697 nan 8.290 nan 0.000 0.551 377 A N -0.376 122.230 122.820 -0.358 0.000 1.851 377 A HA 0.092 4.408 4.320 -0.007 0.000 0.216 377 A C 2.661 179.924 177.584 -0.535 0.000 1.195 377 A CA 2.587 54.201 52.037 -0.705 0.000 0.622 377 A CB -0.509 18.370 19.000 -0.202 0.000 0.831 377 A HN 0.861 nan 8.150 nan 0.000 0.444 378 I N -0.555 119.882 120.570 -0.222 0.000 2.208 378 I HA -0.289 3.877 4.170 -0.007 0.000 0.245 378 I C 2.591 178.645 176.117 -0.106 0.000 1.097 378 I CA 1.824 63.065 61.300 -0.098 0.000 1.363 378 I CB -0.313 37.675 38.000 -0.020 0.000 1.051 378 I HN 0.399 nan 8.210 nan 0.000 0.413 379 K N 0.544 120.857 120.400 -0.146 0.000 2.020 379 K HA -0.270 4.046 4.320 -0.007 0.000 0.212 379 K C 2.256 178.773 176.600 -0.138 0.000 1.050 379 K CA 1.659 57.876 56.287 -0.117 0.000 0.929 379 K CB -0.010 32.415 32.500 -0.126 0.000 0.714 379 K HN 0.243 nan 8.250 nan 0.000 0.443 380 Q N 0.666 120.301 119.800 -0.276 0.000 2.061 380 Q HA -0.157 4.179 4.340 -0.007 0.000 0.204 380 Q C 2.310 178.239 176.000 -0.117 0.000 0.984 380 Q CA 1.357 57.005 55.803 -0.260 0.000 0.846 380 Q CB -0.501 27.902 28.738 -0.558 0.000 0.902 380 Q HN 0.401 nan 8.270 nan 0.000 0.421 381 L N 0.109 121.239 121.223 -0.154 0.000 2.079 381 L HA -0.179 4.156 4.340 -0.007 0.000 0.210 381 L C 2.368 179.167 176.870 -0.118 0.000 1.081 381 L CA 1.085 55.899 54.840 -0.044 0.000 0.752 381 L CB -0.599 41.459 42.059 -0.001 0.000 0.896 381 L HN 0.151 nan 8.230 nan 0.000 0.433 382 A N -0.041 122.759 122.820 -0.033 0.000 1.930 382 A HA -0.183 4.133 4.320 -0.007 0.000 0.217 382 A C 2.304 179.873 177.584 -0.026 0.000 1.175 382 A CA 1.363 53.420 52.037 0.034 0.000 0.627 382 A CB -0.256 18.900 19.000 0.260 0.000 0.815 382 A HN 0.314 nan 8.150 nan 0.000 0.443 383 K N -0.904 119.495 120.400 -0.002 0.000 2.097 383 K HA -0.091 4.225 4.320 -0.007 0.000 0.206 383 K C 1.809 178.430 176.600 0.036 0.000 1.049 383 K CA 1.220 57.526 56.287 0.031 0.000 0.933 383 K CB -0.318 32.212 32.500 0.050 0.000 0.717 383 K HN 0.361 nan 8.250 nan 0.000 0.442 384 L N 1.024 122.260 121.223 0.022 0.000 2.093 384 L HA -0.092 4.244 4.340 -0.007 0.000 0.208 384 L C 2.100 178.940 176.870 -0.050 0.000 1.085 384 L CA 1.559 56.424 54.840 0.042 0.000 0.755 384 L CB -0.260 41.852 42.059 0.088 0.000 0.904 384 L HN 0.176 nan 8.230 nan 0.000 0.435 385 M N -1.471 118.001 119.600 -0.214 0.000 2.175 385 M HA -0.149 4.327 4.480 -0.007 0.000 0.264 385 M C 2.288 178.578 176.300 -0.017 0.000 1.063 385 M CA 1.576 56.698 55.300 -0.296 0.000 1.119 385 M CB -0.896 31.084 32.600 -1.033 0.000 1.377 385 M HN 0.258 nan 8.290 nan 0.000 0.415 386 L N 0.083 121.304 121.223 -0.003 0.000 2.072 386 L HA -0.177 4.159 4.340 -0.007 0.000 0.205 386 L C 1.879 178.866 176.870 0.195 0.000 1.079 386 L CA 0.867 55.811 54.840 0.174 0.000 0.752 386 L CB -0.579 41.558 42.059 0.130 0.000 0.906 386 L HN 0.326 nan 8.230 nan 0.000 0.436 387 N N -1.148 117.637 118.700 0.142 0.000 2.412 387 N HA -0.013 4.722 4.740 -0.007 0.000 0.184 387 N C 1.361 176.959 175.510 0.147 0.000 1.101 387 N CA 0.517 53.672 53.050 0.175 0.000 0.881 387 N CB 0.433 39.018 38.487 0.163 0.000 0.969 387 N HN 0.151 nan 8.380 nan 0.000 0.459 388 S N 0.449 116.198 115.700 0.081 0.000 2.540 388 S HA 0.122 4.588 4.470 -0.007 0.000 0.218 388 S C 1.565 176.140 174.600 -0.041 0.000 0.977 388 S CA -0.352 57.850 58.200 0.004 0.000 0.918 388 S CB 0.452 63.643 63.200 -0.015 0.000 0.806 388 S HN 0.125 nan 8.310 nan 0.000 0.496 389 L N 1.832 123.064 121.223 0.014 0.000 2.049 389 L HA 0.096 4.431 4.340 -0.007 0.000 0.203 389 L C 2.048 178.896 176.870 -0.038 0.000 1.074 389 L CA 1.642 56.457 54.840 -0.042 0.000 0.749 389 L CB -1.028 40.995 42.059 -0.060 0.000 0.907 389 L HN 0.481 nan 8.230 nan 0.000 0.439 390 Y N -0.820 119.447 120.300 -0.056 0.000 2.421 390 Y HA 0.165 4.710 4.550 -0.008 0.000 0.292 390 Y C 1.874 177.784 175.900 0.017 0.000 1.136 390 Y CA 0.905 58.981 58.100 -0.040 0.000 1.255 390 Y CB -1.242 37.108 38.460 -0.183 0.000 0.991 390 Y HN 0.103 nan 8.280 nan 0.000 0.552 391 G N 0.208 108.449 108.800 -0.933 0.000 2.776 391 G HA2 -0.116 3.840 3.960 -0.007 0.000 0.209 391 G HA3 -0.116 3.840 3.960 -0.007 0.000 0.209 391 G C 1.367 176.075 174.900 -0.320 0.000 1.145 391 G CA 0.668 45.266 45.100 -0.837 0.000 0.791 391 G HN 0.452 nan 8.290 nan 0.000 0.530 392 K N -1.031 119.244 120.400 -0.207 0.000 2.511 392 K HA 0.319 4.634 4.320 -0.007 0.000 0.206 392 K C 1.455 177.929 176.600 -0.210 0.000 1.333 392 K CA -0.275 55.891 56.287 -0.201 0.000 0.957 392 K CB -0.152 32.206 32.500 -0.236 0.000 1.172 392 K HN 0.086 nan 8.250 nan 0.000 0.547 393 F N 1.195 121.060 119.950 -0.142 0.000 2.161 393 F HA -0.053 4.469 4.527 -0.008 0.000 0.300 393 F C 1.692 177.394 175.800 -0.163 0.000 1.089 393 F CA 1.407 59.336 58.000 -0.118 0.000 1.282 393 F CB -0.044 38.884 39.000 -0.120 0.000 1.010 393 F HN 0.109 nan 8.300 nan 0.000 0.485 394 A N -0.583 122.191 122.820 -0.077 0.000 2.532 394 A HA 0.228 4.544 4.320 -0.007 0.000 0.273 394 A C 0.712 178.165 177.584 -0.219 0.000 1.342 394 A CA -0.189 51.665 52.037 -0.304 0.000 0.929 394 A CB -0.795 17.715 19.000 -0.817 0.000 1.051 394 A HN 0.059 nan 8.150 nan 0.000 0.521 395 S N 2.013 117.635 115.700 -0.129 0.000 2.546 395 S HA -0.015 4.451 4.470 -0.007 0.000 0.290 395 S C 0.511 175.062 174.600 -0.083 0.000 1.262 395 S CA -0.249 57.895 58.200 -0.093 0.000 1.083 395 S CB -0.026 63.122 63.200 -0.088 0.000 0.859 395 S HN 0.620 nan 8.310 nan 0.000 0.495 396 N N 4.474 123.138 118.700 -0.060 0.000 2.440 396 N HA 0.042 4.778 4.740 -0.007 0.000 0.265 396 N C -1.341 174.138 175.510 -0.051 0.000 1.239 396 N CA -1.700 51.318 53.050 -0.053 0.000 0.909 396 N CB 0.905 39.376 38.487 -0.026 0.000 1.066 396 N HN 0.303 nan 8.380 nan 0.000 0.474 397 P HA -0.038 nan 4.420 nan 0.000 0.242 397 P C -0.211 177.068 177.300 -0.035 0.000 1.197 397 P CA 0.430 63.505 63.100 -0.042 0.000 0.765 397 P CB 0.217 31.892 31.700 -0.041 0.000 0.936 398 D N 1.411 121.790 120.400 -0.036 0.000 2.393 398 D HA 0.093 4.729 4.640 -0.007 0.000 0.232 398 D C 0.753 177.038 176.300 -0.025 0.000 1.192 398 D CA -0.432 53.552 54.000 -0.027 0.000 0.882 398 D CB 0.505 41.291 40.800 -0.025 0.000 1.038 398 D HN -0.108 nan 8.370 nan 0.000 0.499 399 V N 1.619 121.518 119.914 -0.025 0.000 3.039 399 V HA 0.298 4.414 4.120 -0.007 0.000 0.369 399 V C 0.515 176.599 176.094 -0.017 0.000 1.344 399 V CA -0.640 61.643 62.300 -0.028 0.000 1.270 399 V CB -0.625 31.174 31.823 -0.039 0.000 1.284 399 V HN 0.333 nan 8.190 nan 0.000 0.518 400 T N 2.871 117.417 114.554 -0.013 0.000 2.822 400 T HA 0.398 4.744 4.350 -0.007 0.000 0.288 400 T C 0.920 175.613 174.700 -0.012 0.000 0.991 400 T CA 1.081 63.175 62.100 -0.010 0.000 1.176 400 T CB 0.585 69.446 68.868 -0.011 0.000 0.951 400 T HN 0.823 nan 8.240 nan 0.000 0.526 401 G N 2.684 111.477 108.800 -0.012 0.000 2.537 401 G HA2 0.546 4.502 3.960 -0.007 0.000 0.297 401 G HA3 0.546 4.502 3.960 -0.007 0.000 0.297 401 G C -0.611 174.260 174.900 -0.048 0.000 1.310 401 G CA -0.805 44.283 45.100 -0.019 0.000 1.027 401 G HN 0.581 nan 8.290 nan 0.000 0.505 402 K N -0.651 119.709 120.400 -0.067 0.000 2.270 402 K HA 0.526 4.841 4.320 -0.007 0.000 0.255 402 K C -1.139 175.387 176.600 -0.123 0.000 0.936 402 K CA -0.553 55.696 56.287 -0.064 0.000 0.809 402 K CB 2.465 34.927 32.500 -0.063 0.000 1.131 402 K HN 0.178 nan 8.250 nan 0.000 0.427 403 V N 4.856 124.650 119.914 -0.201 0.000 2.417 403 V HA 0.343 4.458 4.120 -0.007 0.000 0.291 403 V C -2.188 173.764 176.094 -0.238 0.000 1.024 403 V CA -2.065 59.904 62.300 -0.551 0.000 0.861 403 V CB 1.403 32.658 31.823 -0.947 0.000 0.985 403 V HN 0.705 nan 8.190 nan 0.000 0.436 404 P HA 0.472 nan 4.420 nan 0.000 0.282 404 P C -1.621 175.659 177.300 -0.033 0.000 1.249 404 P CA -0.218 62.726 63.100 -0.260 0.000 0.806 404 P CB 0.976 32.628 31.700 -0.079 0.000 0.984 405 Y N -0.938 119.187 120.300 -0.292 0.000 2.638 405 Y HA 0.557 5.102 4.550 -0.007 0.000 0.335 405 Y C -1.428 174.381 175.900 -0.152 0.000 1.155 405 Y CA -1.581 56.439 58.100 -0.134 0.000 1.046 405 Y CB 0.783 39.172 38.460 -0.118 0.000 1.303 405 Y HN 0.045 nan 8.280 nan 0.000 0.460 406 L N 3.666 124.867 121.223 -0.036 0.000 2.278 406 L HA 0.351 4.686 4.340 -0.007 0.000 0.287 406 L C -0.170 176.663 176.870 -0.061 0.000 1.072 406 L CA -0.428 54.345 54.840 -0.112 0.000 0.819 406 L CB 0.873 42.921 42.059 -0.018 0.000 1.176 406 L HN 0.653 nan 8.230 nan 0.000 0.435 407 K N 2.473 122.747 120.400 -0.210 0.000 2.380 407 K HA -0.026 4.290 4.320 -0.007 0.000 0.267 407 K C 1.319 177.915 176.600 -0.006 0.000 0.990 407 K CA -0.243 56.004 56.287 -0.065 0.000 0.946 407 K CB 0.617 33.043 32.500 -0.123 0.000 0.937 407 K HN 0.549 nan 8.250 nan 0.000 0.491 408 E N 1.818 122.038 120.200 0.034 0.000 2.219 408 E HA -0.296 4.049 4.350 -0.007 0.000 0.198 408 E C 0.652 177.252 176.600 -0.000 0.000 0.998 408 E CA 1.431 57.844 56.400 0.021 0.000 0.818 408 E CB -0.361 29.354 29.700 0.025 0.000 0.741 408 E HN 0.649 nan 8.360 nan 0.000 0.477 409 N N 0.749 119.442 118.700 -0.012 0.000 2.434 409 N HA 0.008 4.744 4.740 -0.007 0.000 0.196 409 N C 1.272 176.764 175.510 -0.031 0.000 1.183 409 N CA 0.900 53.939 53.050 -0.019 0.000 0.849 409 N CB 0.287 38.763 38.487 -0.018 0.000 0.992 409 N HN 0.335 nan 8.380 nan 0.000 0.460 410 G N -1.205 107.573 108.800 -0.037 0.000 2.284 410 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.247 410 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.247 410 G C 0.320 175.175 174.900 -0.074 0.000 1.012 410 G CA 0.378 45.451 45.100 -0.046 0.000 0.618 410 G HN 0.865 nan 8.290 nan 0.000 0.521 411 A N -0.073 122.693 122.820 -0.090 0.000 2.257 411 A HA 0.779 5.095 4.320 -0.007 0.000 0.289 411 A C 0.129 177.599 177.584 -0.190 0.000 1.095 411 A CA -0.034 51.930 52.037 -0.123 0.000 0.836 411 A CB 0.870 19.811 19.000 -0.099 0.000 1.111 411 A HN 1.351 nan 8.150 nan 0.000 0.497 412 L N 1.557 122.648 121.223 -0.219 0.000 2.278 412 L HA 0.580 4.915 4.340 -0.007 0.000 0.287 412 L C 0.622 177.183 176.870 -0.514 0.000 1.072 412 L CA 0.418 55.041 54.840 -0.363 0.000 0.819 412 L CB 0.187 42.092 42.059 -0.256 0.000 1.176 412 L HN 0.754 nan 8.230 nan 0.000 0.435 413 G N 3.661 111.942 108.800 -0.865 0.000 2.613 413 G HA2 0.639 4.595 3.960 -0.007 0.000 0.303 413 G HA3 0.639 4.595 3.960 -0.007 0.000 0.303 413 G C -1.495 172.649 174.900 -1.261 0.000 1.312 413 G CA -0.423 44.130 45.100 -0.912 0.000 1.036 413 G HN 0.417 nan 8.290 nan 0.000 0.513 414 F N -0.825 119.003 119.950 -0.204 0.000 2.605 414 F HA 0.455 4.978 4.527 -0.007 0.000 0.320 414 F C 0.205 176.113 175.800 0.181 0.000 1.159 414 F CA -0.911 57.109 58.000 0.034 0.000 0.999 414 F CB 2.271 41.257 39.000 -0.023 0.000 1.258 414 F HN 0.598 nan 8.300 nan 0.000 0.464 415 R N 2.520 123.210 120.500 0.317 0.000 2.711 415 R HA 0.806 5.141 4.340 -0.007 0.000 0.284 415 R C -1.495 174.813 176.300 0.014 0.000 0.968 415 R CA -0.974 55.197 56.100 0.117 0.000 0.924 415 R CB 1.745 32.021 30.300 -0.040 0.000 1.162 415 R HN 0.642 nan 8.270 nan 0.000 0.465 416 L N 2.585 123.805 121.223 -0.006 0.000 2.410 416 L HA 0.251 4.587 4.340 -0.007 0.000 0.273 416 L C 1.091 177.916 176.870 -0.076 0.000 1.144 416 L CA -0.002 54.817 54.840 -0.035 0.000 0.863 416 L CB 0.968 43.016 42.059 -0.018 0.000 1.140 416 L HN 0.954 nan 8.230 nan 0.000 0.463 417 G N 3.066 111.807 108.800 -0.098 0.000 2.489 417 G HA2 0.175 4.131 3.960 -0.007 0.000 0.271 417 G HA3 0.175 4.131 3.960 -0.007 0.000 0.271 417 G C -0.205 174.666 174.900 -0.048 0.000 1.427 417 G CA -0.580 44.457 45.100 -0.106 0.000 1.057 417 G HN 0.650 nan 8.290 nan 0.000 0.532 418 E N 0.054 120.241 120.200 -0.021 0.000 2.408 418 E HA 0.078 4.423 4.350 -0.007 0.000 0.259 418 E C -0.144 176.454 176.600 -0.003 0.000 1.110 418 E CA 0.104 56.500 56.400 -0.005 0.000 0.929 418 E CB 0.842 30.550 29.700 0.013 0.000 0.971 418 E HN 0.376 nan 8.360 nan 0.000 0.438 419 E N 1.952 122.149 120.200 -0.004 0.000 2.415 419 E HA -0.054 4.292 4.350 -0.007 0.000 0.260 419 E C -0.498 176.103 176.600 0.001 0.000 1.016 419 E CA 0.490 56.888 56.400 -0.004 0.000 0.924 419 E CB 0.453 30.150 29.700 -0.006 0.000 0.961 419 E HN 0.242 nan 8.360 nan 0.000 0.459 420 E N 2.094 122.294 120.200 -0.000 0.000 2.238 420 E HA 0.331 4.677 4.350 -0.007 0.000 0.267 420 E C -0.865 175.731 176.600 -0.006 0.000 0.887 420 E CA -0.587 55.814 56.400 0.001 0.000 0.769 420 E CB 2.355 32.059 29.700 0.007 0.000 1.187 420 E HN 0.243 nan 8.360 nan 0.000 0.416 421 T N 2.107 116.658 114.554 -0.006 0.000 2.881 421 T HA 0.292 4.638 4.350 -0.007 0.000 0.291 421 T C -0.483 174.212 174.700 -0.009 0.000 0.990 421 T CA -0.815 61.279 62.100 -0.011 0.000 0.976 421 T CB 0.950 69.811 68.868 -0.010 0.000 0.970 421 T HN 0.400 nan 8.240 nan 0.000 0.438 422 K N 2.332 122.724 120.400 -0.014 0.000 2.132 422 K HA 0.637 4.952 4.320 -0.007 0.000 0.241 422 K C -0.829 175.769 176.600 -0.003 0.000 1.000 422 K CA -0.978 55.303 56.287 -0.010 0.000 0.911 422 K CB 0.829 33.317 32.500 -0.020 0.000 1.093 422 K HN 0.185 nan 8.250 nan 0.000 0.460 423 D N 2.349 122.755 120.400 0.010 0.000 2.390 423 D HA 0.153 4.789 4.640 -0.007 0.000 0.249 423 D C -2.192 174.125 176.300 0.028 0.000 1.144 423 D CA -1.263 52.753 54.000 0.027 0.000 0.880 423 D CB 0.756 41.585 40.800 0.049 0.000 1.182 423 D HN 0.328 nan 8.370 nan 0.000 0.451 424 P HA -0.035 nan 4.420 nan 0.000 0.265 424 P C 0.722 178.071 177.300 0.082 0.000 1.193 424 P CA -0.251 62.864 63.100 0.025 0.000 0.765 424 P CB 0.825 32.534 31.700 0.014 0.000 0.823 425 V N 2.805 122.761 119.914 0.069 0.000 2.320 425 V HA -0.088 4.028 4.120 -0.007 0.000 0.219 425 V C 0.389 176.645 176.094 0.270 0.000 1.055 425 V CA 1.257 63.640 62.300 0.138 0.000 1.054 425 V CB -0.826 31.012 31.823 0.025 0.000 0.671 425 V HN 0.476 nan 8.190 nan 0.000 0.474 426 Y N -0.380 119.974 120.300 0.090 0.000 2.517 426 Y HA 0.306 4.851 4.550 -0.007 0.000 0.328 426 Y C 1.052 176.987 175.900 0.058 0.000 1.130 426 Y CA -0.485 57.682 58.100 0.113 0.000 1.280 426 Y CB 0.750 39.279 38.460 0.114 0.000 1.101 426 Y HN 0.208 nan 8.280 nan 0.000 0.610 427 T N 3.551 117.958 114.554 -0.246 0.000 2.759 427 T HA -0.098 4.248 4.350 -0.007 0.000 0.269 427 T C -1.010 173.486 174.700 -0.339 0.000 1.042 427 T CA 1.879 63.803 62.100 -0.295 0.000 1.140 427 T CB -0.512 68.185 68.868 -0.284 0.000 0.864 427 T HN 0.414 nan 8.240 nan 0.000 0.455 428 P HA -0.072 nan 4.420 nan 0.000 0.215 428 P C 1.589 178.819 177.300 -0.117 0.000 1.153 428 P CA 0.845 63.703 63.100 -0.403 0.000 0.853 428 P CB -0.131 31.035 31.700 -0.890 0.000 0.788 429 M N 0.095 119.648 119.600 -0.078 0.000 2.106 429 M HA -0.081 4.395 4.480 -0.007 0.000 0.259 429 M C 1.935 178.254 176.300 0.031 0.000 1.068 429 M CA 2.237 57.548 55.300 0.018 0.000 1.100 429 M CB -1.674 30.798 32.600 -0.213 0.000 1.351 429 M HN -0.079 nan 8.290 nan 0.000 0.404 430 G N -1.225 107.565 108.800 -0.016 0.000 2.408 430 G HA2 -0.101 3.855 3.960 -0.007 0.000 0.217 430 G HA3 -0.101 3.855 3.960 -0.007 0.000 0.217 430 G C 1.420 176.431 174.900 0.185 0.000 1.150 430 G CA 0.996 46.125 45.100 0.049 0.000 0.776 430 G HN 0.427 nan 8.290 nan 0.000 0.542 431 V N 0.279 120.238 119.914 0.074 0.000 2.287 431 V HA -0.142 3.974 4.120 -0.007 0.000 0.248 431 V C 2.460 178.516 176.094 -0.063 0.000 1.053 431 V CA 1.638 63.990 62.300 0.087 0.000 1.027 431 V CB -0.637 31.137 31.823 -0.082 0.000 0.646 431 V HN 0.316 nan 8.190 nan 0.000 0.447 432 F N -0.601 119.353 119.950 0.007 0.000 2.234 432 F HA 0.038 4.560 4.527 -0.008 0.000 0.296 432 F C 2.139 178.035 175.800 0.159 0.000 1.089 432 F CA 1.142 59.149 58.000 0.012 0.000 1.343 432 F CB -0.460 38.569 39.000 0.047 0.000 1.040 432 F HN 0.022 nan 8.300 nan 0.000 0.498 433 I N -0.001 120.762 120.570 0.322 0.000 2.127 433 I HA -0.358 3.808 4.170 -0.007 0.000 0.241 433 I C 2.625 178.877 176.117 0.224 0.000 1.075 433 I CA 2.099 63.545 61.300 0.244 0.000 1.334 433 I CB -0.764 37.252 38.000 0.028 0.000 1.040 433 I HN 0.244 nan 8.210 nan 0.000 0.405 434 T N -1.253 113.392 114.554 0.152 0.000 2.951 434 T HA 0.021 4.366 4.350 -0.007 0.000 0.268 434 T C 1.916 176.702 174.700 0.144 0.000 1.073 434 T CA 0.762 62.977 62.100 0.192 0.000 1.134 434 T CB -0.323 68.627 68.868 0.136 0.000 0.884 434 T HN 0.326 nan 8.240 nan 0.000 0.479 435 A N 0.676 123.514 122.820 0.030 0.000 1.902 435 A HA 0.061 4.377 4.320 -0.007 0.000 0.217 435 A C 2.099 179.644 177.584 -0.064 0.000 1.181 435 A CA 1.106 53.067 52.037 -0.126 0.000 0.623 435 A CB -1.299 17.458 19.000 -0.406 0.000 0.818 435 A HN 0.738 nan 8.150 nan 0.000 0.443 436 W N -0.395 120.958 121.300 0.087 0.000 2.381 436 W HA 0.015 4.672 4.660 -0.006 0.000 0.301 436 W C 2.779 179.377 176.519 0.133 0.000 1.205 436 W CA 1.008 58.419 57.345 0.109 0.000 1.285 436 W CB -0.075 29.442 29.460 0.096 0.000 1.133 436 W HN 0.396 nan 8.180 nan 0.000 0.521 437 A N 0.702 123.712 122.820 0.317 0.000 1.865 437 A HA -0.244 4.072 4.320 -0.007 0.000 0.217 437 A C 1.918 179.582 177.584 0.132 0.000 1.191 437 A CA 1.941 54.063 52.037 0.142 0.000 0.623 437 A CB -0.905 18.124 19.000 0.049 0.000 0.826 437 A HN 0.269 nan 8.150 nan 0.000 0.444 438 R N -2.207 118.373 120.500 0.133 0.000 2.096 438 R HA -0.210 4.126 4.340 -0.007 0.000 0.240 438 R C 2.198 178.504 176.300 0.010 0.000 1.139 438 R CA 2.004 58.139 56.100 0.058 0.000 0.952 438 R CB -0.610 29.707 30.300 0.028 0.000 0.854 438 R HN 0.734 nan 8.270 nan 0.000 0.436 439 Y N 1.458 121.735 120.300 -0.038 0.000 2.165 439 Y HA -0.264 4.281 4.550 -0.008 0.000 0.286 439 Y C 2.222 178.162 175.900 0.067 0.000 1.155 439 Y CA 2.109 60.195 58.100 -0.023 0.000 1.164 439 Y CB -0.407 38.073 38.460 0.033 0.000 0.978 439 Y HN -0.010 nan 8.280 nan 0.000 0.513 440 T N -0.511 114.189 114.554 0.244 0.000 2.652 440 T HA -0.214 4.132 4.350 -0.007 0.000 0.267 440 T C 1.754 176.574 174.700 0.201 0.000 1.039 440 T CA 2.297 64.510 62.100 0.188 0.000 1.153 440 T CB -0.778 68.189 68.868 0.165 0.000 0.863 440 T HN 0.415 nan 8.240 nan 0.000 0.428 441 T N 1.862 116.532 114.554 0.193 0.000 2.708 441 T HA 0.035 4.380 4.350 -0.007 0.000 0.266 441 T C 2.021 176.739 174.700 0.029 0.000 1.037 441 T CA 0.971 63.244 62.100 0.287 0.000 1.146 441 T CB -0.413 68.610 68.868 0.259 0.000 0.865 441 T HN 0.288 nan 8.240 nan 0.000 0.435 442 I N 1.643 122.090 120.570 -0.205 0.000 2.315 442 I HA -0.153 4.012 4.170 -0.007 0.000 0.248 442 I C 2.870 178.836 176.117 -0.250 0.000 1.117 442 I CA 1.405 62.467 61.300 -0.398 0.000 1.404 442 I CB -0.526 37.064 38.000 -0.684 0.000 1.071 442 I HN 0.391 nan 8.210 nan 0.000 0.419 443 T N -1.112 113.275 114.554 -0.279 0.000 2.904 443 T HA 0.003 4.349 4.350 -0.007 0.000 0.267 443 T C 1.947 176.550 174.700 -0.160 0.000 1.059 443 T CA 0.826 62.782 62.100 -0.240 0.000 1.137 443 T CB -0.345 68.256 68.868 -0.446 0.000 0.879 443 T HN 0.307 nan 8.240 nan 0.000 0.467 444 A N 2.092 124.828 122.820 -0.140 0.000 1.855 444 A HA 0.403 4.718 4.320 -0.007 0.000 0.215 444 A C 2.866 180.290 177.584 -0.268 0.000 1.191 444 A CA 1.715 53.601 52.037 -0.251 0.000 0.613 444 A CB -1.517 17.242 19.000 -0.402 0.000 0.829 444 A HN 0.694 nan 8.150 nan 0.000 0.442 445 A N -0.677 122.035 122.820 -0.181 0.000 1.869 445 A HA -0.322 3.994 4.320 -0.007 0.000 0.218 445 A C 2.183 179.749 177.584 -0.030 0.000 1.203 445 A CA 2.558 54.551 52.037 -0.073 0.000 0.638 445 A CB -0.757 18.259 19.000 0.028 0.000 0.831 445 A HN 0.549 nan 8.150 nan 0.000 0.450 446 Q N -0.367 119.413 119.800 -0.033 0.000 2.124 446 Q HA -0.027 4.309 4.340 -0.007 0.000 0.202 446 Q C 1.973 177.926 176.000 -0.078 0.000 0.977 446 Q CA 2.149 57.939 55.803 -0.021 0.000 0.850 446 Q CB -0.669 28.044 28.738 -0.042 0.000 0.901 446 Q HN 0.596 nan 8.270 nan 0.000 0.429 447 A N -1.127 121.625 122.820 -0.113 0.000 2.019 447 A HA -0.122 4.194 4.320 -0.007 0.000 0.219 447 A C 1.727 179.245 177.584 -0.109 0.000 1.164 447 A CA 1.352 53.312 52.037 -0.127 0.000 0.644 447 A CB -0.466 18.444 19.000 -0.151 0.000 0.805 447 A HN 0.517 nan 8.150 nan 0.000 0.449 448 C N -1.509 117.730 119.300 -0.102 0.000 2.563 448 C HA 0.296 4.751 4.460 -0.007 0.000 0.307 448 C C 1.631 176.621 174.990 -0.001 0.000 1.371 448 C CA -0.682 58.285 59.018 -0.086 0.000 1.772 448 C CB -2.502 25.141 27.740 -0.163 0.000 2.283 448 C HN 0.682 nan 8.230 nan 0.000 0.570 449 Y N 3.752 123.998 120.300 -0.090 0.000 2.102 449 Y HA -0.285 4.260 4.550 -0.007 0.000 0.280 449 Y C 2.124 178.030 175.900 0.010 0.000 1.178 449 Y CA 2.553 60.627 58.100 -0.044 0.000 1.146 449 Y CB -0.085 38.298 38.460 -0.128 0.000 0.968 449 Y HN 0.514 nan 8.280 nan 0.000 0.504 450 D N -0.695 119.744 120.400 0.065 0.000 2.384 450 D HA -0.147 4.489 4.640 -0.007 0.000 0.222 450 D C 1.485 177.780 176.300 -0.008 0.000 0.976 450 D CA 1.116 55.124 54.000 0.013 0.000 0.915 450 D CB -0.398 40.432 40.800 0.050 0.000 0.896 450 D HN 0.466 nan 8.370 nan 0.000 0.523 451 R N -1.250 119.239 120.500 -0.018 0.000 2.517 451 R HA 0.242 4.578 4.340 -0.007 0.000 0.265 451 R C 0.098 176.387 176.300 -0.018 0.000 0.921 451 R CA -0.738 55.363 56.100 0.001 0.000 1.054 451 R CB 0.638 30.925 30.300 -0.022 0.000 1.340 451 R HN 0.057 nan 8.270 nan 0.000 0.551 452 I N 1.286 121.844 120.570 -0.020 0.000 2.752 452 I HA -0.049 4.117 4.170 -0.007 0.000 0.287 452 I C 0.893 176.972 176.117 -0.064 0.000 1.188 452 I CA 0.534 61.832 61.300 -0.003 0.000 1.427 452 I CB 0.626 38.693 38.000 0.111 0.000 1.365 452 I HN 0.089 nan 8.210 nan 0.000 0.585 453 I N 6.187 126.623 120.570 -0.224 0.000 3.812 453 I HA 0.191 4.356 4.170 -0.007 0.000 0.292 453 I C -0.725 175.127 176.117 -0.443 0.000 1.206 453 I CA -0.172 60.817 61.300 -0.518 0.000 1.370 453 I CB 0.184 37.656 38.000 -0.880 0.000 1.328 453 I HN 0.509 nan 8.210 nan 0.000 0.453 454 Y N 0.610 120.633 120.300 -0.461 0.000 2.565 454 Y HA 0.528 5.074 4.550 -0.008 0.000 0.330 454 Y C -1.666 174.120 175.900 -0.190 0.000 1.150 454 Y CA -1.631 56.166 58.100 -0.504 0.000 1.055 454 Y CB 1.634 39.541 38.460 -0.923 0.000 1.337 454 Y HN -0.058 nan 8.280 nan 0.000 0.457 455 C N 3.163 122.041 119.300 -0.704 0.000 2.797 455 C HA 0.636 5.092 4.460 -0.007 0.000 0.306 455 C C -1.412 173.130 174.990 -0.747 0.000 1.207 455 C CA -0.762 58.014 59.018 -0.403 0.000 1.507 455 C CB 1.729 29.540 27.740 0.118 0.000 2.028 455 C HN 0.760 nan 8.230 nan 0.000 0.475 456 D N 0.714 120.939 120.400 -0.290 0.000 2.336 456 D HA 0.442 5.078 4.640 -0.007 0.000 0.248 456 D C 0.665 177.021 176.300 0.093 0.000 1.326 456 D CA 0.431 54.365 54.000 -0.110 0.000 0.973 456 D CB 0.773 41.589 40.800 0.026 0.000 1.255 456 D HN 0.825 nan 8.370 nan 0.000 0.558 457 T N 1.979 116.610 114.554 0.129 0.000 13.275 457 T HA -0.309 4.037 4.350 -0.007 0.000 0.419 457 T C 0.641 175.410 174.700 0.115 0.000 1.444 457 T CA 1.731 63.918 62.100 0.146 0.000 2.363 457 T CB -1.206 67.743 68.868 0.136 0.000 2.804 457 T HN 0.555 nan 8.240 nan 0.000 0.610 458 D N 1.805 122.277 120.400 0.120 0.000 2.563 458 D HA 0.411 5.046 4.640 -0.007 0.000 0.237 458 D C 0.106 176.588 176.300 0.304 0.000 1.282 458 D CA 0.437 54.494 54.000 0.094 0.000 0.816 458 D CB 0.092 40.857 40.800 -0.058 0.000 1.066 458 D HN 0.801 nan 8.370 nan 0.000 0.501 459 S N 0.376 116.306 115.700 0.382 0.000 2.526 459 S HA 0.740 5.206 4.470 -0.007 0.000 0.293 459 S C -0.259 174.606 174.600 0.441 0.000 1.092 459 S CA -1.010 57.483 58.200 0.488 0.000 0.980 459 S CB 1.572 65.056 63.200 0.473 0.000 1.048 459 S HN 0.375 nan 8.310 nan 0.000 0.483 460 I N -0.154 120.656 120.570 0.401 0.000 2.466 460 I HA 0.560 4.726 4.170 -0.007 0.000 0.289 460 I C -0.942 175.385 176.117 0.351 0.000 1.026 460 I CA -0.765 60.681 61.300 0.243 0.000 1.078 460 I CB 1.584 39.523 38.000 -0.102 0.000 1.249 460 I HN 0.710 nan 8.210 nan 0.000 0.429 461 H N 7.097 126.225 119.070 0.098 0.000 2.541 461 H HA 0.589 5.141 4.556 -0.007 0.000 0.316 461 H C -0.912 174.413 175.328 -0.005 0.000 1.043 461 H CA -0.748 55.363 56.048 0.105 0.000 1.232 461 H CB 1.867 31.675 29.762 0.077 0.000 1.406 461 H HN 0.449 nan 8.280 nan 0.000 0.469 462 L N 2.421 123.701 121.223 0.095 0.000 2.342 462 L HA 0.319 4.655 4.340 -0.007 0.000 0.271 462 L C 0.788 177.602 176.870 -0.094 0.000 1.008 462 L CA -1.114 53.717 54.840 -0.016 0.000 0.818 462 L CB 2.060 44.136 42.059 0.029 0.000 1.296 462 L HN 0.586 nan 8.230 nan 0.000 0.427 463 T N -0.938 113.543 114.554 -0.121 0.000 2.898 463 T HA 0.592 4.938 4.350 -0.007 0.000 0.301 463 T C 0.467 175.115 174.700 -0.087 0.000 1.049 463 T CA 0.229 62.269 62.100 -0.101 0.000 1.095 463 T CB 1.378 70.231 68.868 -0.025 0.000 0.976 463 T HN 1.188 nan 8.240 nan 0.000 0.539 464 G N 1.291 110.033 108.800 -0.097 0.000 2.795 464 G HA2 -0.021 3.935 3.960 -0.007 0.000 0.664 464 G HA3 -0.021 3.935 3.960 -0.007 0.000 0.664 464 G C 0.426 175.248 174.900 -0.130 0.000 1.381 464 G CA 0.372 45.424 45.100 -0.080 0.000 0.853 464 G HN 1.841 nan 8.290 nan 0.000 0.545 465 T N -2.763 111.735 114.554 -0.094 0.000 2.959 465 T HA 0.393 4.739 4.350 -0.007 0.000 0.254 465 T C 0.646 175.288 174.700 -0.097 0.000 1.003 465 T CA 1.066 63.100 62.100 -0.110 0.000 0.950 465 T CB 0.336 69.162 68.868 -0.071 0.000 1.090 465 T HN 0.701 nan 8.240 nan 0.000 0.503 466 E N 1.159 121.324 120.200 -0.059 0.000 2.366 466 E HA 0.425 4.770 4.350 -0.007 0.000 0.266 466 E C -0.575 176.015 176.600 -0.016 0.000 1.051 466 E CA -0.519 55.860 56.400 -0.035 0.000 0.884 466 E CB 1.214 30.902 29.700 -0.019 0.000 1.006 466 E HN 0.404 nan 8.360 nan 0.000 0.417 467 I N 4.554 125.131 120.570 0.013 0.000 2.517 467 I HA 0.055 4.220 4.170 -0.007 0.000 0.285 467 I C -1.930 174.185 176.117 -0.003 0.000 1.106 467 I CA -1.717 59.632 61.300 0.081 0.000 1.402 467 I CB 0.113 38.181 38.000 0.114 0.000 1.399 467 I HN 0.228 nan 8.210 nan 0.000 0.535 468 P HA 0.003 nan 4.420 nan 0.000 0.267 468 P C 0.214 177.451 177.300 -0.105 0.000 1.200 468 P CA -0.137 62.902 63.100 -0.102 0.000 0.772 468 P CB 0.692 32.290 31.700 -0.171 0.000 0.855 469 D N 1.033 121.387 120.400 -0.077 0.000 2.144 469 D HA -0.106 4.529 4.640 -0.007 0.000 0.200 469 D C 1.714 177.966 176.300 -0.079 0.000 0.978 469 D CA 1.185 55.148 54.000 -0.062 0.000 0.833 469 D CB -0.006 40.768 40.800 -0.042 0.000 0.961 469 D HN 0.122 nan 8.370 nan 0.000 0.470 470 V N 0.254 120.108 119.914 -0.099 0.000 2.568 470 V HA -0.187 3.929 4.120 -0.007 0.000 0.253 470 V C 2.217 178.228 176.094 -0.138 0.000 1.072 470 V CA 0.951 63.186 62.300 -0.108 0.000 1.084 470 V CB -0.360 31.393 31.823 -0.116 0.000 0.676 470 V HN 0.124 nan 8.190 nan 0.000 0.469 471 I N 0.003 120.457 120.570 -0.193 0.000 3.228 471 I HA 0.028 4.194 4.170 -0.007 0.000 0.279 471 I C 2.334 178.359 176.117 -0.153 0.000 1.221 471 I CA 0.771 61.920 61.300 -0.252 0.000 1.458 471 I CB -0.957 36.752 38.000 -0.486 0.000 1.105 471 I HN 0.381 nan 8.210 nan 0.000 0.445 472 K N 1.184 121.524 120.400 -0.101 0.000 2.173 472 K HA -0.253 4.062 4.320 -0.007 0.000 0.207 472 K C 1.334 177.937 176.600 0.005 0.000 1.046 472 K CA 1.820 58.091 56.287 -0.028 0.000 0.929 472 K CB 0.110 32.600 32.500 -0.016 0.000 0.720 472 K HN 0.262 nan 8.250 nan 0.000 0.453 473 D N 0.566 120.954 120.400 -0.020 0.000 2.149 473 D HA -0.094 4.542 4.640 -0.007 0.000 0.201 473 D C 1.594 177.868 176.300 -0.044 0.000 0.972 473 D CA 1.260 55.255 54.000 -0.009 0.000 0.835 473 D CB 0.007 40.791 40.800 -0.027 0.000 0.966 473 D HN 0.525 nan 8.370 nan 0.000 0.476 474 I N -1.173 119.332 120.570 -0.108 0.000 3.864 474 I HA 0.205 4.371 4.170 -0.007 0.000 0.326 474 I C -0.272 175.850 176.117 0.009 0.000 1.444 474 I CA -0.259 60.868 61.300 -0.288 0.000 1.195 474 I CB 0.312 38.172 38.000 -0.233 0.000 1.124 474 I HN -0.376 nan 8.210 nan 0.000 0.407 475 V N 2.326 122.335 119.914 0.158 0.000 2.417 475 V HA 0.526 4.642 4.120 -0.007 0.000 0.291 475 V C -0.728 175.571 176.094 0.343 0.000 1.024 475 V CA -0.171 62.307 62.300 0.296 0.000 0.861 475 V CB 1.623 33.591 31.823 0.242 0.000 0.985 475 V HN 0.408 nan 8.190 nan 0.000 0.436 476 D N 6.181 126.801 120.400 0.366 0.000 2.787 476 D HA 0.247 4.883 4.640 -0.007 0.000 0.215 476 D C -2.578 173.837 176.300 0.191 0.000 1.246 476 D CA -0.923 53.227 54.000 0.251 0.000 0.798 476 D CB 3.315 44.247 40.800 0.220 0.000 1.649 476 D HN 0.264 nan 8.370 nan 0.000 0.507 477 P HA 0.148 nan 4.420 nan 0.000 0.245 477 P C 0.569 177.900 177.300 0.051 0.000 1.212 477 P CA 0.471 63.631 63.100 0.101 0.000 0.774 477 P CB 0.781 32.524 31.700 0.071 0.000 0.999 478 K N -0.913 119.496 120.400 0.016 0.000 2.556 478 K HA 0.157 4.473 4.320 -0.007 0.000 0.201 478 K C 0.523 177.074 176.600 -0.082 0.000 1.423 478 K CA -0.089 56.181 56.287 -0.029 0.000 1.010 478 K CB 0.617 33.094 32.500 -0.037 0.000 1.409 478 K HN -0.035 nan 8.250 nan 0.000 0.538 479 K N 2.102 122.406 120.400 -0.160 0.000 2.448 479 K HA 0.006 4.322 4.320 -0.007 0.000 0.278 479 K C -0.214 176.249 176.600 -0.229 0.000 1.009 479 K CA -0.267 55.831 56.287 -0.315 0.000 0.995 479 K CB 0.479 32.530 32.500 -0.748 0.000 0.917 479 K HN -0.068 nan 8.250 nan 0.000 0.481 480 L N 2.323 123.430 121.223 -0.194 0.000 2.540 480 L HA 0.017 4.353 4.340 -0.007 0.000 0.276 480 L C 1.178 178.042 176.870 -0.010 0.000 1.212 480 L CA 1.787 56.559 54.840 -0.115 0.000 0.893 480 L CB -0.082 41.873 42.059 -0.174 0.000 1.138 480 L HN 0.951 nan 8.230 nan 0.000 0.491 481 G N 2.393 111.188 108.800 -0.009 0.000 2.189 481 G HA2 -0.345 3.611 3.960 -0.007 0.000 0.267 481 G HA3 -0.345 3.611 3.960 -0.007 0.000 0.267 481 G C 0.326 175.251 174.900 0.042 0.000 0.975 481 G CA 0.605 45.703 45.100 -0.004 0.000 0.644 481 G HN 0.653 nan 8.290 nan 0.000 0.537 482 Y N -1.513 118.696 120.300 -0.151 0.000 2.408 482 Y HA 0.546 5.094 4.550 -0.004 0.000 0.324 482 Y C 0.589 176.396 175.900 -0.155 0.000 1.302 482 Y CA -1.349 56.697 58.100 -0.090 0.000 1.384 482 Y CB 0.741 39.220 38.460 0.031 0.000 1.367 482 Y HN 0.129 nan 8.280 nan 0.000 0.525 483 W N 0.974 122.390 121.300 0.194 0.000 2.390 483 W HA 0.601 5.257 4.660 -0.006 0.000 0.312 483 W C -0.656 176.024 176.519 0.268 0.000 1.123 483 W CA -0.499 56.957 57.345 0.186 0.000 1.202 483 W CB 1.066 30.583 29.460 0.094 0.000 1.251 483 W HN 0.358 nan 8.180 nan 0.000 0.511 484 A N 2.768 125.879 122.820 0.484 0.000 2.288 484 A HA 0.261 4.577 4.320 -0.007 0.000 0.320 484 A C -0.834 176.993 177.584 0.405 0.000 1.217 484 A CA -0.712 51.547 52.037 0.369 0.000 0.840 484 A CB 0.134 19.260 19.000 0.211 0.000 1.179 484 A HN 0.784 nan 8.150 nan 0.000 0.504 485 H N 2.260 121.439 119.070 0.182 0.000 3.160 485 H HA 0.101 4.653 4.556 -0.007 0.000 0.257 485 H C 0.857 176.123 175.328 -0.104 0.000 1.140 485 H CA 0.497 56.442 56.048 -0.171 0.000 1.492 485 H CB 0.601 30.233 29.762 -0.218 0.000 1.529 485 H HN 0.890 nan 8.280 nan 0.000 0.490 486 E N 2.845 123.041 120.200 -0.007 0.000 2.340 486 E HA 0.041 4.386 4.350 -0.007 0.000 0.194 486 E C -0.284 176.239 176.600 -0.129 0.000 0.996 486 E CA 0.207 56.575 56.400 -0.053 0.000 0.869 486 E CB 0.532 30.257 29.700 0.042 0.000 0.835 486 E HN 0.428 nan 8.360 nan 0.000 0.493 487 S N -1.349 114.281 115.700 -0.117 0.000 2.567 487 S HA 0.617 5.082 4.470 -0.007 0.000 0.270 487 S C -0.737 173.883 174.600 0.033 0.000 1.152 487 S CA -0.886 57.268 58.200 -0.076 0.000 0.835 487 S CB 1.613 64.825 63.200 0.020 0.000 1.115 487 S HN 0.008 nan 8.310 nan 0.000 0.459 488 T N 2.219 116.817 114.554 0.074 0.000 2.876 488 T HA 0.745 5.091 4.350 -0.007 0.000 0.289 488 T C -1.008 173.761 174.700 0.116 0.000 1.014 488 T CA -0.623 61.525 62.100 0.081 0.000 0.986 488 T CB 0.767 69.744 68.868 0.182 0.000 1.021 488 T HN 0.753 nan 8.240 nan 0.000 0.458 489 F N 0.074 120.031 119.950 0.011 0.000 2.561 489 F HA 0.707 5.230 4.527 -0.008 0.000 0.321 489 F C 0.957 176.548 175.800 -0.349 0.000 1.065 489 F CA -1.560 56.304 58.000 -0.226 0.000 0.934 489 F CB 1.676 40.603 39.000 -0.121 0.000 1.215 489 F HN 0.502 nan 8.300 nan 0.000 0.471 490 K N 0.709 120.849 120.400 -0.434 0.000 2.186 490 K HA 0.145 4.461 4.320 -0.007 0.000 0.202 490 K C -0.251 176.345 176.600 -0.007 0.000 1.052 490 K CA 0.872 56.921 56.287 -0.397 0.000 0.965 490 K CB 0.285 32.423 32.500 -0.604 0.000 0.746 490 K HN 0.929 nan 8.250 nan 0.000 0.457 491 R N -1.784 118.792 120.500 0.127 0.000 2.709 491 R HA 0.631 4.966 4.340 -0.007 0.000 0.270 491 R C -1.895 174.524 176.300 0.199 0.000 1.038 491 R CA -0.949 55.245 56.100 0.158 0.000 0.872 491 R CB 1.282 31.512 30.300 -0.117 0.000 1.259 491 R HN -0.010 nan 8.270 nan 0.000 0.473 492 A N 1.053 123.998 122.820 0.209 0.000 2.609 492 A HA 0.753 5.069 4.320 -0.007 0.000 0.291 492 A C -1.647 176.033 177.584 0.161 0.000 1.096 492 A CA -0.922 51.113 52.037 -0.003 0.000 0.684 492 A CB 2.317 20.932 19.000 -0.642 0.000 1.282 492 A HN 0.673 nan 8.150 nan 0.000 0.412 493 K N 1.296 121.636 120.400 -0.100 0.000 2.668 493 K HA 0.506 4.822 4.320 -0.007 0.000 0.246 493 K C -2.162 174.394 176.600 -0.075 0.000 0.976 493 K CA -0.284 56.026 56.287 0.038 0.000 0.902 493 K CB 0.921 33.481 32.500 0.100 0.000 1.172 493 K HN 0.631 nan 8.250 nan 0.000 0.452 494 Y N 4.277 124.584 120.300 0.010 0.000 2.367 494 Y HA 0.161 4.707 4.550 -0.008 0.000 0.342 494 Y C 0.793 176.691 175.900 -0.003 0.000 0.979 494 Y CA -0.763 57.316 58.100 -0.036 0.000 1.161 494 Y CB 1.232 39.564 38.460 -0.213 0.000 1.155 494 Y HN 0.545 nan 8.280 nan 0.000 0.503 495 L N 3.143 124.431 121.223 0.108 0.000 2.145 495 L HA 0.224 4.560 4.340 -0.007 0.000 0.201 495 L C 0.979 177.851 176.870 0.004 0.000 1.075 495 L CA 1.113 55.944 54.840 -0.015 0.000 0.773 495 L CB -0.258 41.663 42.059 -0.231 0.000 0.936 495 L HN 0.773 nan 8.230 nan 0.000 0.451 496 R N -2.270 118.249 120.500 0.031 0.000 3.091 496 R HA 0.210 4.546 4.340 -0.007 0.000 0.266 496 R C -1.058 175.306 176.300 0.107 0.000 0.981 496 R CA -0.812 55.319 56.100 0.051 0.000 0.845 496 R CB 0.451 30.770 30.300 0.031 0.000 1.498 496 R HN -0.125 nan 8.270 nan 0.000 0.437 497 Q N 1.331 121.223 119.800 0.153 0.000 2.286 497 Q HA 0.078 4.414 4.340 -0.007 0.000 0.290 497 Q C -0.587 175.553 176.000 0.235 0.000 1.049 497 Q CA 0.760 56.716 55.803 0.256 0.000 0.923 497 Q CB 0.422 29.277 28.738 0.194 0.000 1.183 497 Q HN 0.537 nan 8.270 nan 0.000 0.383 498 K N 0.298 120.915 120.400 0.360 0.000 3.088 498 K HA -0.184 4.132 4.320 -0.007 0.000 0.273 498 K C -0.968 175.697 176.600 0.109 0.000 1.111 498 K CA 1.038 57.489 56.287 0.274 0.000 0.803 498 K CB -1.382 31.234 32.500 0.194 0.000 1.226 498 K HN 0.625 nan 8.250 nan 0.000 0.485 499 T N 0.621 115.242 114.554 0.111 0.000 3.077 499 T HA 0.460 4.806 4.350 -0.007 0.000 0.359 499 T C -0.949 173.825 174.700 0.123 0.000 1.108 499 T CA -0.771 61.370 62.100 0.069 0.000 1.170 499 T CB 0.150 69.053 68.868 0.058 0.000 1.045 499 T HN 0.302 nan 8.240 nan 0.000 0.505 500 Y N 0.876 121.067 120.300 -0.182 0.000 2.609 500 Y HA 0.827 5.372 4.550 -0.008 0.000 0.336 500 Y C -1.453 173.950 175.900 -0.828 0.000 1.129 500 Y CA -2.021 55.760 58.100 -0.531 0.000 1.040 500 Y CB 1.092 38.896 38.460 -1.094 0.000 1.310 500 Y HN 0.508 nan 8.280 nan 0.000 0.460 501 I N 0.012 120.054 120.570 -0.881 0.000 2.689 501 I HA 0.778 4.943 4.170 -0.007 0.000 0.299 501 I C -1.362 174.324 176.117 -0.718 0.000 1.059 501 I CA -1.196 59.485 61.300 -1.032 0.000 1.055 501 I CB 2.505 39.654 38.000 -1.418 0.000 1.243 501 I HN 0.758 nan 8.210 nan 0.000 0.425 502 Q N 2.630 122.087 119.800 -0.572 0.000 2.359 502 Q HA 0.405 4.740 4.340 -0.007 0.000 0.274 502 Q C -1.763 174.183 176.000 -0.089 0.000 1.074 502 Q CA -0.845 54.741 55.803 -0.362 0.000 0.810 502 Q CB 2.968 31.478 28.738 -0.380 0.000 1.342 502 Q HN 0.536 nan 8.270 nan 0.000 0.427 503 D N 2.353 122.803 120.400 0.085 0.000 2.485 503 D HA 0.278 4.914 4.640 -0.007 0.000 0.229 503 D C -0.408 175.849 176.300 -0.072 0.000 1.101 503 D CA -0.183 53.871 54.000 0.090 0.000 0.906 503 D CB 0.644 41.492 40.800 0.079 0.000 1.019 503 D HN 0.344 nan 8.370 nan 0.000 0.516 504 I N 2.369 122.911 120.570 -0.046 0.000 2.496 504 I HA 0.046 4.211 4.170 -0.007 0.000 0.285 504 I C 0.494 176.548 176.117 -0.105 0.000 1.080 504 I CA -0.430 60.845 61.300 -0.041 0.000 1.404 504 I CB 0.086 38.092 38.000 0.010 0.000 1.403 504 I HN 0.192 nan 8.210 nan 0.000 0.539 505 Y N 6.235 126.509 120.300 -0.043 0.000 2.496 505 Y HA 0.135 4.680 4.550 -0.008 0.000 0.334 505 Y C 0.723 176.620 175.900 -0.006 0.000 1.080 505 Y CA -0.043 57.990 58.100 -0.112 0.000 1.355 505 Y CB 0.513 38.866 38.460 -0.178 0.000 1.193 505 Y HN 0.410 nan 8.280 nan 0.000 0.523 506 M N 3.711 123.438 119.600 0.212 0.000 2.819 506 M HA 0.551 5.027 4.480 -0.007 0.000 0.300 506 M C -0.685 175.719 176.300 0.174 0.000 1.237 506 M CA -0.999 54.391 55.300 0.149 0.000 0.813 506 M CB 2.492 35.152 32.600 0.100 0.000 1.755 506 M HN 0.625 nan 8.290 nan 0.000 0.484 507 K N -0.596 119.866 120.400 0.104 0.000 2.578 507 K HA 0.537 4.853 4.320 -0.007 0.000 0.287 507 K C -1.449 175.177 176.600 0.044 0.000 1.010 507 K CA -0.837 55.498 56.287 0.079 0.000 0.889 507 K CB 1.949 34.487 32.500 0.063 0.000 1.514 507 K HN 0.554 nan 8.250 nan 0.000 0.424 508 E N 1.346 121.564 120.200 0.029 0.000 2.081 508 E HA 0.281 4.627 4.350 -0.007 0.000 0.281 508 E C -1.195 175.410 176.600 0.008 0.000 0.986 508 E CA -0.840 55.571 56.400 0.017 0.000 0.796 508 E CB 1.808 31.515 29.700 0.012 0.000 1.085 508 E HN 0.302 nan 8.360 nan 0.000 0.398 509 V N 4.556 124.474 119.914 0.006 0.000 2.326 509 V HA 0.106 4.222 4.120 -0.007 0.000 0.281 509 V C -0.504 175.590 176.094 -0.001 0.000 1.015 509 V CA -0.789 61.512 62.300 0.001 0.000 0.823 509 V CB 1.204 33.026 31.823 -0.002 0.000 1.009 509 V HN 0.773 nan 8.190 nan 0.000 0.436 510 D N 3.723 124.122 120.400 -0.002 0.000 2.775 510 D HA -0.163 4.473 4.640 -0.007 0.000 0.235 510 D C 1.281 177.580 176.300 -0.001 0.000 1.120 510 D CA 1.386 55.384 54.000 -0.003 0.000 0.708 510 D CB -1.292 39.505 40.800 -0.005 0.000 1.084 510 D HN 1.390 nan 8.370 nan 0.000 0.434 511 G N -0.684 108.117 108.800 0.001 0.000 2.233 511 G HA2 -0.366 3.590 3.960 -0.007 0.000 0.270 511 G HA3 -0.366 3.590 3.960 -0.007 0.000 0.270 511 G C 0.197 175.100 174.900 0.005 0.000 1.011 511 G CA 0.846 45.948 45.100 0.003 0.000 0.762 511 G HN 0.391 nan 8.290 nan 0.000 0.511 512 K N -0.689 119.715 120.400 0.005 0.000 2.259 512 K HA 0.530 4.845 4.320 -0.007 0.000 0.252 512 K C -0.272 176.335 176.600 0.012 0.000 0.936 512 K CA -1.259 55.032 56.287 0.007 0.000 0.810 512 K CB 2.013 34.515 32.500 0.002 0.000 1.143 512 K HN 0.061 nan 8.250 nan 0.000 0.427 513 L N 3.442 124.675 121.223 0.016 0.000 2.385 513 L HA 0.147 4.482 4.340 -0.007 0.000 0.285 513 L C -0.795 176.087 176.870 0.020 0.000 1.125 513 L CA -0.030 54.825 54.840 0.024 0.000 0.890 513 L CB 0.240 42.316 42.059 0.028 0.000 1.251 513 L HN 0.233 nan 8.230 nan 0.000 0.445 514 V N 2.851 122.778 119.914 0.022 0.000 2.769 514 V HA 0.383 4.499 4.120 -0.007 0.000 0.312 514 V C 0.045 176.150 176.094 0.020 0.000 1.061 514 V CA -1.221 61.087 62.300 0.013 0.000 0.931 514 V CB 2.046 33.871 31.823 0.003 0.000 1.010 514 V HN 0.512 nan 8.190 nan 0.000 0.433 515 E N 1.581 121.785 120.200 0.006 0.000 2.534 515 E HA 0.381 4.726 4.350 -0.007 0.000 0.264 515 E C 0.534 177.134 176.600 0.000 0.000 0.981 515 E CA 1.071 57.473 56.400 0.004 0.000 0.948 515 E CB 0.439 30.117 29.700 -0.036 0.000 0.934 515 E HN 0.912 nan 8.360 nan 0.000 0.459 516 G N 0.646 109.469 108.800 0.037 0.000 3.247 516 G HA2 0.634 4.589 3.960 -0.007 0.000 0.226 516 G HA3 0.634 4.589 3.960 -0.007 0.000 0.226 516 G C -0.850 174.057 174.900 0.011 0.000 1.220 516 G CA -0.084 45.037 45.100 0.034 0.000 0.875 516 G HN 0.593 nan 8.290 nan 0.000 0.606 517 S N -1.033 114.665 115.700 -0.004 0.000 2.651 517 S HA 0.655 5.121 4.470 -0.007 0.000 0.279 517 S C -2.385 172.051 174.600 -0.274 0.000 1.148 517 S CA -0.943 57.198 58.200 -0.098 0.000 0.837 517 S CB 2.449 65.618 63.200 -0.053 0.000 1.138 517 S HN 0.301 nan 8.310 nan 0.000 0.478 518 P HA 0.051 nan 4.420 nan 0.000 0.234 518 P C -0.068 177.150 177.300 -0.136 0.000 1.167 518 P CA 1.015 63.713 63.100 -0.669 0.000 0.763 518 P CB -0.495 30.808 31.700 -0.663 0.000 0.835 519 D N -2.296 118.049 120.400 -0.092 0.000 2.388 519 D HA 0.051 4.686 4.640 -0.007 0.000 0.221 519 D C 0.958 177.229 176.300 -0.049 0.000 1.133 519 D CA -0.127 53.842 54.000 -0.051 0.000 0.831 519 D CB -0.162 40.612 40.800 -0.044 0.000 0.962 519 D HN -0.027 nan 8.370 nan 0.000 0.502 520 D N -0.418 119.967 120.400 -0.024 0.000 2.932 520 D HA 0.003 4.639 4.640 -0.007 0.000 0.294 520 D C 0.123 176.392 176.300 -0.053 0.000 1.119 520 D CA 0.000 53.987 54.000 -0.023 0.000 0.980 520 D CB 0.337 41.143 40.800 0.010 0.000 1.361 520 D HN 0.284 nan 8.370 nan 0.000 0.466 521 Y N 1.298 121.557 120.300 -0.068 0.000 2.578 521 Y HA 0.208 4.754 4.550 -0.008 0.000 0.339 521 Y C 1.432 177.351 175.900 0.031 0.000 1.231 521 Y CA 0.298 58.404 58.100 0.009 0.000 1.461 521 Y CB 0.367 38.884 38.460 0.096 0.000 1.323 521 Y HN -0.219 nan 8.280 nan 0.000 0.590 522 T N -1.667 112.932 114.554 0.074 0.000 3.037 522 T HA 0.197 4.543 4.350 -0.007 0.000 0.251 522 T C -0.273 174.499 174.700 0.119 0.000 1.079 522 T CA 0.770 62.872 62.100 0.003 0.000 1.067 522 T CB -0.110 68.765 68.868 0.012 0.000 0.948 522 T HN 0.741 nan 8.240 nan 0.000 0.496 523 D N -0.591 119.982 120.400 0.289 0.000 2.623 523 D HA 0.468 5.104 4.640 -0.007 0.000 0.241 523 D C -1.502 174.956 176.300 0.264 0.000 1.241 523 D CA -0.791 53.350 54.000 0.236 0.000 0.788 523 D CB 1.677 42.556 40.800 0.132 0.000 1.413 523 D HN 0.024 nan 8.370 nan 0.000 0.429 524 I N 1.174 121.837 120.570 0.156 0.000 2.562 524 I HA 0.431 4.597 4.170 -0.007 0.000 0.301 524 I C -0.046 176.110 176.117 0.064 0.000 1.003 524 I CA -0.741 60.597 61.300 0.064 0.000 1.127 524 I CB 1.570 39.571 38.000 0.001 0.000 1.304 524 I HN 0.357 nan 8.210 nan 0.000 0.446 525 K N 4.894 125.325 120.400 0.051 0.000 2.545 525 K HA 0.324 4.639 4.320 -0.007 0.000 0.252 525 K C -1.378 175.280 176.600 0.097 0.000 0.948 525 K CA -0.511 55.817 56.287 0.068 0.000 0.827 525 K CB 1.518 34.041 32.500 0.038 0.000 1.128 525 K HN 0.332 nan 8.250 nan 0.000 0.429 526 F N 2.671 122.594 119.950 -0.046 0.000 2.484 526 F HA 0.249 4.772 4.527 -0.007 0.000 0.360 526 F C -0.173 175.552 175.800 -0.125 0.000 1.101 526 F CA 0.494 58.451 58.000 -0.073 0.000 1.251 526 F CB 1.206 40.171 39.000 -0.059 0.000 1.132 526 F HN 0.378 nan 8.300 nan 0.000 0.570 527 S N 5.107 120.358 115.700 -0.749 0.000 2.677 527 S HA 0.664 5.129 4.470 -0.007 0.000 0.283 527 S C -1.690 172.353 174.600 -0.928 0.000 1.159 527 S CA -0.633 57.182 58.200 -0.643 0.000 1.001 527 S CB 0.908 63.902 63.200 -0.345 0.000 1.032 527 S HN 0.425 nan 8.310 nan 0.000 0.487 528 V N 6.367 125.786 119.914 -0.825 0.000 2.357 528 V HA 0.574 4.689 4.120 -0.007 0.000 0.284 528 V C -0.597 175.094 176.094 -0.671 0.000 1.018 528 V CA -0.748 61.031 62.300 -0.868 0.000 0.841 528 V CB 1.619 32.995 31.823 -0.745 0.000 0.991 528 V HN 0.668 nan 8.190 nan 0.000 0.437 529 K N 3.326 123.223 120.400 -0.839 0.000 2.358 529 K HA 0.648 4.964 4.320 -0.007 0.000 0.260 529 K C -0.967 175.292 176.600 -0.569 0.000 0.956 529 K CA -0.265 55.571 56.287 -0.751 0.000 0.834 529 K CB 1.748 33.538 32.500 -1.184 0.000 1.102 529 K HN 0.716 nan 8.250 nan 0.000 0.431 530 C N 2.505 121.615 119.300 -0.316 0.000 3.044 530 C HA 0.438 4.894 4.460 -0.007 0.000 0.382 530 C C -0.256 174.671 174.990 -0.106 0.000 1.071 530 C CA -0.718 58.211 59.018 -0.149 0.000 1.296 530 C CB -0.315 27.371 27.740 -0.090 0.000 1.730 530 C HN 0.914 nan 8.230 nan 0.000 0.513 531 A N 3.518 126.329 122.820 -0.016 0.000 2.548 531 A HA 0.471 4.787 4.320 -0.007 0.000 0.247 531 A C 1.602 179.220 177.584 0.057 0.000 1.067 531 A CA 1.475 53.523 52.037 0.019 0.000 0.757 531 A CB -0.346 18.698 19.000 0.073 0.000 0.996 531 A HN 2.743 nan 8.150 nan 0.000 0.504 532 G N 1.275 110.068 108.800 -0.013 0.000 2.195 532 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.246 532 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.246 532 G C 0.292 174.934 174.900 -0.430 0.000 0.984 532 G CA 0.428 45.535 45.100 0.012 0.000 0.633 532 G HN 1.293 nan 8.290 nan 0.000 0.525 533 M N 3.335 122.542 119.600 -0.655 0.000 2.063 533 M HA 0.528 5.004 4.480 -0.007 0.000 0.348 533 M C 0.881 176.935 176.300 -0.411 0.000 1.180 533 M CA 0.020 54.787 55.300 -0.888 0.000 1.059 533 M CB 0.700 32.829 32.600 -0.786 0.000 1.544 533 M HN 0.383 nan 8.290 nan 0.000 0.447 534 T N 0.432 114.801 114.554 -0.309 0.000 2.913 534 T HA 0.177 4.523 4.350 -0.007 0.000 0.297 534 T C 0.762 175.376 174.700 -0.143 0.000 1.029 534 T CA -0.787 61.209 62.100 -0.174 0.000 1.104 534 T CB 0.823 69.620 68.868 -0.118 0.000 0.964 534 T HN 0.649 nan 8.240 nan 0.000 0.532 535 D N 0.608 120.940 120.400 -0.114 0.000 2.239 535 D HA -0.135 4.500 4.640 -0.007 0.000 0.202 535 D C 1.762 178.022 176.300 -0.068 0.000 0.993 535 D CA 1.229 55.171 54.000 -0.096 0.000 0.874 535 D CB 0.042 40.795 40.800 -0.079 0.000 0.922 535 D HN 0.655 nan 8.370 nan 0.000 0.464 536 K N 0.312 120.679 120.400 -0.055 0.000 2.057 536 K HA -0.051 4.264 4.320 -0.007 0.000 0.206 536 K C 2.294 178.896 176.600 0.003 0.000 1.050 536 K CA 0.431 56.703 56.287 -0.026 0.000 0.935 536 K CB -0.014 32.470 32.500 -0.027 0.000 0.715 536 K HN 0.122 nan 8.250 nan 0.000 0.439 537 I N 1.095 121.666 120.570 0.002 0.000 2.315 537 I HA -0.263 3.902 4.170 -0.007 0.000 0.248 537 I C 2.084 178.257 176.117 0.092 0.000 1.117 537 I CA 1.138 62.485 61.300 0.078 0.000 1.404 537 I CB -0.094 37.951 38.000 0.075 0.000 1.071 537 I HN 0.100 nan 8.210 nan 0.000 0.419 538 K N 0.996 121.380 120.400 -0.026 0.000 2.160 538 K HA -0.212 4.104 4.320 -0.007 0.000 0.206 538 K C 1.999 178.604 176.600 0.010 0.000 1.047 538 K CA 1.346 57.589 56.287 -0.075 0.000 0.930 538 K CB -0.121 32.287 32.500 -0.154 0.000 0.720 538 K HN 0.344 nan 8.250 nan 0.000 0.450 539 K N 0.619 121.041 120.400 0.038 0.000 2.147 539 K HA -0.119 4.196 4.320 -0.007 0.000 0.205 539 K C 1.686 178.354 176.600 0.113 0.000 1.049 539 K CA 0.949 57.277 56.287 0.069 0.000 0.936 539 K CB 0.078 32.605 32.500 0.044 0.000 0.722 539 K HN 0.137 nan 8.250 nan 0.000 0.446 540 E N 0.727 121.025 120.200 0.162 0.000 2.347 540 E HA -0.036 4.310 4.350 -0.007 0.000 0.196 540 E C 0.499 177.304 176.600 0.341 0.000 1.008 540 E CA 0.312 56.852 56.400 0.234 0.000 0.852 540 E CB -0.113 29.749 29.700 0.269 0.000 0.783 540 E HN 0.007 nan 8.360 nan 0.000 0.505 541 V N 2.786 122.854 119.914 0.256 0.000 2.572 541 V HA 0.078 4.194 4.120 -0.007 0.000 0.291 541 V C 0.793 176.986 176.094 0.165 0.000 1.039 541 V CA 0.288 62.665 62.300 0.129 0.000 1.055 541 V CB 0.844 32.587 31.823 -0.133 0.000 0.969 541 V HN 0.259 nan 8.190 nan 0.000 0.482 542 T N 1.096 115.711 114.554 0.100 0.000 2.858 542 T HA 0.490 4.836 4.350 -0.007 0.000 0.285 542 T C 0.582 175.284 174.700 0.003 0.000 1.052 542 T CA -0.496 61.547 62.100 -0.095 0.000 1.009 542 T CB 1.111 69.948 68.868 -0.052 0.000 1.241 542 T HN 0.173 nan 8.240 nan 0.000 0.542 543 F N 0.898 120.760 119.950 -0.146 0.000 2.234 543 F HA 0.068 4.591 4.527 -0.008 0.000 0.299 543 F C 2.366 178.208 175.800 0.069 0.000 1.087 543 F CA 1.396 59.396 58.000 0.000 0.000 1.340 543 F CB -0.115 38.851 39.000 -0.056 0.000 1.031 543 F HN 0.654 nan 8.300 nan 0.000 0.500 544 E N -0.121 120.210 120.200 0.219 0.000 2.072 544 E HA -0.177 4.169 4.350 -0.007 0.000 0.190 544 E C 1.708 178.409 176.600 0.169 0.000 0.982 544 E CA 1.292 57.793 56.400 0.170 0.000 0.803 544 E CB -0.410 29.356 29.700 0.111 0.000 0.755 544 E HN 0.366 nan 8.360 nan 0.000 0.453 545 N N 0.321 119.137 118.700 0.194 0.000 2.336 545 N HA -0.094 4.641 4.740 -0.007 0.000 0.189 545 N C -0.295 175.398 175.510 0.304 0.000 1.113 545 N CA -0.100 53.103 53.050 0.255 0.000 0.858 545 N CB -0.246 38.437 38.487 0.326 0.000 0.970 545 N HN 0.057 nan 8.380 nan 0.000 0.471 546 F N 3.393 123.351 119.950 0.013 0.000 2.566 546 F HA 0.262 4.784 4.527 -0.007 0.000 0.349 546 F C 0.142 175.904 175.800 -0.063 0.000 1.245 546 F CA -0.685 57.229 58.000 -0.143 0.000 1.169 546 F CB -0.249 38.597 39.000 -0.256 0.000 1.470 546 F HN 0.116 nan 8.300 nan 0.000 0.634 547 K N 2.777 123.025 120.400 -0.253 0.000 2.597 547 K HA 0.385 4.700 4.320 -0.007 0.000 0.282 547 K C -1.575 174.940 176.600 -0.143 0.000 0.975 547 K CA -1.079 55.075 56.287 -0.221 0.000 0.867 547 K CB 0.946 33.416 32.500 -0.050 0.000 1.465 547 K HN -0.060 nan 8.250 nan 0.000 0.417 548 V N 1.803 121.635 119.914 -0.138 0.000 2.583 548 V HA 0.127 4.243 4.120 -0.007 0.000 0.302 548 V C 1.328 177.406 176.094 -0.028 0.000 1.033 548 V CA 2.176 64.427 62.300 -0.082 0.000 1.194 548 V CB -0.402 31.380 31.823 -0.068 0.000 0.879 548 V HN 1.148 nan 8.190 nan 0.000 0.482 549 G N 5.066 113.862 108.800 -0.007 0.000 3.426 549 G HA2 -0.199 3.756 3.960 -0.007 0.000 0.196 549 G HA3 -0.199 3.756 3.960 -0.007 0.000 0.196 549 G C 0.142 175.075 174.900 0.054 0.000 1.763 549 G CA -0.108 45.000 45.100 0.013 0.000 1.210 549 G HN 0.786 nan 8.290 nan 0.000 0.472 550 F N 3.012 122.935 119.950 -0.044 0.000 2.413 550 F HA 0.333 4.856 4.527 -0.007 0.000 0.416 550 F C 0.573 176.380 175.800 0.012 0.000 0.949 550 F CA 1.634 59.636 58.000 0.003 0.000 1.162 550 F CB 0.497 39.514 39.000 0.028 0.000 0.897 550 F HN 0.532 nan 8.300 nan 0.000 0.540 551 S N 6.629 122.075 115.700 -0.424 0.000 2.543 551 S HA 0.721 5.186 4.470 -0.007 0.000 0.271 551 S C -1.444 172.949 174.600 -0.345 0.000 1.148 551 S CA -0.927 57.134 58.200 -0.232 0.000 0.914 551 S CB 0.987 64.107 63.200 -0.133 0.000 1.096 551 S HN 0.678 nan 8.310 nan 0.000 0.471 552 R N 2.825 123.244 120.500 -0.135 0.000 2.584 552 R HA 0.306 4.642 4.340 -0.007 0.000 0.276 552 R C -0.828 175.478 176.300 0.011 0.000 1.046 552 R CA -0.693 55.350 56.100 -0.095 0.000 0.906 552 R CB 1.576 31.828 30.300 -0.079 0.000 1.215 552 R HN 0.744 nan 8.270 nan 0.000 0.449 553 K N 3.193 123.588 120.400 -0.009 0.000 3.226 553 K HA 0.239 4.555 4.320 -0.007 0.000 0.268 553 K C 0.254 176.865 176.600 0.019 0.000 1.217 553 K CA 0.215 56.509 56.287 0.012 0.000 1.242 553 K CB 0.179 32.676 32.500 -0.005 0.000 1.389 553 K HN 0.451 nan 8.250 nan 0.000 0.406 554 M N 0.521 120.142 119.600 0.035 0.000 2.484 554 M HA 0.133 4.609 4.480 -0.007 0.000 0.307 554 M C -0.158 176.156 176.300 0.023 0.000 1.149 554 M CA -0.118 55.195 55.300 0.022 0.000 0.972 554 M CB 0.560 33.170 32.600 0.018 0.000 1.400 554 M HN -0.039 nan 8.290 nan 0.000 0.508 555 K N 2.894 123.320 120.400 0.044 0.000 2.281 555 K HA 0.373 4.689 4.320 -0.007 0.000 0.272 555 K C -2.593 174.024 176.600 0.029 0.000 1.048 555 K CA -1.741 54.570 56.287 0.040 0.000 0.898 555 K CB 1.269 33.825 32.500 0.093 0.000 1.128 555 K HN -0.142 nan 8.250 nan 0.000 0.460 556 P HA -0.055 nan 4.420 nan 0.000 0.264 556 P C -1.412 175.904 177.300 0.028 0.000 1.193 556 P CA 0.213 63.316 63.100 0.004 0.000 0.763 556 P CB 0.491 32.166 31.700 -0.042 0.000 0.810 557 K N 5.076 125.505 120.400 0.048 0.000 2.502 557 K HA 0.395 4.711 4.320 -0.007 0.000 0.254 557 K C -2.800 173.845 176.600 0.075 0.000 0.947 557 K CA -2.382 53.939 56.287 0.056 0.000 0.834 557 K CB 1.731 34.264 32.500 0.055 0.000 1.112 557 K HN 0.203 nan 8.250 nan 0.000 0.427 558 P HA 0.145 nan 4.420 nan 0.000 0.287 558 P C -0.821 176.529 177.300 0.084 0.000 1.294 558 P CA -0.439 62.731 63.100 0.117 0.000 0.776 558 P CB 1.305 33.091 31.700 0.143 0.000 0.889 559 V N 4.235 124.194 119.914 0.075 0.000 2.555 559 V HA 0.240 4.356 4.120 -0.007 0.000 0.302 559 V C 0.379 176.480 176.094 0.012 0.000 1.038 559 V CA -0.810 61.517 62.300 0.045 0.000 0.887 559 V CB 1.927 33.775 31.823 0.043 0.000 0.991 559 V HN 0.425 nan 8.190 nan 0.000 0.434 560 Q N 3.132 122.935 119.800 0.006 0.000 2.313 560 Q HA 0.477 4.813 4.340 -0.007 0.000 0.266 560 Q C -0.256 175.712 176.000 -0.054 0.000 0.989 560 Q CA 0.073 55.854 55.803 -0.037 0.000 0.890 560 Q CB 1.627 30.368 28.738 0.004 0.000 1.200 560 Q HN 0.793 nan 8.270 nan 0.000 0.396 561 V N -0.565 119.289 119.914 -0.100 0.000 3.181 561 V HA 0.648 4.764 4.120 -0.007 0.000 0.308 561 V C -2.781 173.247 176.094 -0.109 0.000 1.214 561 V CA -3.022 59.231 62.300 -0.079 0.000 1.053 561 V CB 1.753 33.548 31.823 -0.047 0.000 1.069 561 V HN 0.453 nan 8.190 nan 0.000 0.441 562 P HA 0.379 nan 4.420 nan 0.000 0.264 562 P C 0.947 178.198 177.300 -0.082 0.000 1.193 562 P CA 2.028 65.084 63.100 -0.073 0.000 0.763 562 P CB 0.716 32.391 31.700 -0.041 0.000 0.810 563 G N 1.741 110.481 108.800 -0.101 0.000 2.399 563 G HA2 -0.008 3.948 3.960 -0.007 0.000 0.216 563 G HA3 -0.008 3.948 3.960 -0.007 0.000 0.216 563 G C 0.384 175.109 174.900 -0.293 0.000 1.096 563 G CA 0.237 45.286 45.100 -0.086 0.000 0.650 563 G HN 0.966 nan 8.290 nan 0.000 0.512 564 G N -1.634 106.847 108.800 -0.531 0.000 2.485 564 G HA2 0.578 4.534 3.960 -0.007 0.000 0.182 564 G HA3 0.578 4.534 3.960 -0.007 0.000 0.182 564 G C -1.421 172.962 174.900 -0.863 0.000 1.172 564 G CA 0.572 44.925 45.100 -1.246 0.000 0.996 564 G HN 1.266 nan 8.290 nan 0.000 0.496 565 V N -0.120 119.160 119.914 -1.056 0.000 2.667 565 V HA 0.795 4.910 4.120 -0.007 0.000 0.308 565 V C -0.404 175.671 176.094 -0.031 0.000 1.048 565 V CA -0.674 61.394 62.300 -0.387 0.000 0.928 565 V CB 1.625 33.248 31.823 -0.334 0.000 1.004 565 V HN 0.650 nan 8.190 nan 0.000 0.444 566 V N 4.497 124.473 119.914 0.104 0.000 2.760 566 V HA 0.440 4.556 4.120 -0.007 0.000 0.309 566 V C -0.430 175.805 176.094 0.234 0.000 1.077 566 V CA -0.593 61.843 62.300 0.227 0.000 0.910 566 V CB 2.146 34.058 31.823 0.149 0.000 1.008 566 V HN 0.677 nan 8.190 nan 0.000 0.424 567 L N 5.189 126.594 121.223 0.303 0.000 2.360 567 L HA 0.460 4.796 4.340 -0.007 0.000 0.276 567 L C -0.347 176.631 176.870 0.181 0.000 1.121 567 L CA -0.084 54.887 54.840 0.219 0.000 0.845 567 L CB 1.047 43.219 42.059 0.189 0.000 1.143 567 L HN 0.337 nan 8.230 nan 0.000 0.452 568 V N 2.074 122.059 119.914 0.120 0.000 2.715 568 V HA 0.297 4.412 4.120 -0.007 0.000 0.310 568 V C -0.320 175.816 176.094 0.071 0.000 1.054 568 V CA -0.849 61.507 62.300 0.094 0.000 0.928 568 V CB 2.258 34.125 31.823 0.073 0.000 1.007 568 V HN 0.565 nan 8.190 nan 0.000 0.437 569 D N 2.421 122.857 120.400 0.060 0.000 2.312 569 D HA 0.437 5.073 4.640 -0.007 0.000 0.252 569 D C -0.561 175.762 176.300 0.039 0.000 1.150 569 D CA 0.235 54.261 54.000 0.044 0.000 0.870 569 D CB 1.509 42.330 40.800 0.034 0.000 1.153 569 D HN 0.641 nan 8.370 nan 0.000 0.457 570 D N -0.484 119.942 120.400 0.044 0.000 2.533 570 D HA 0.418 5.054 4.640 -0.007 0.000 0.247 570 D C -0.830 175.505 176.300 0.059 0.000 1.056 570 D CA -0.522 53.506 54.000 0.048 0.000 1.054 570 D CB 1.537 42.371 40.800 0.056 0.000 1.400 570 D HN 0.235 nan 8.370 nan 0.000 0.533 571 T N -1.238 113.351 114.554 0.059 0.000 2.895 571 T HA 0.601 4.947 4.350 -0.007 0.000 0.283 571 T C -0.783 173.995 174.700 0.129 0.000 1.014 571 T CA -0.717 61.424 62.100 0.070 0.000 1.037 571 T CB 0.555 69.434 68.868 0.019 0.000 1.006 571 T HN 0.246 nan 8.240 nan 0.000 0.468 572 F N 2.278 122.241 119.950 0.022 0.000 2.449 572 F HA 0.620 5.143 4.527 -0.007 0.000 0.342 572 F C -0.591 175.249 175.800 0.067 0.000 1.127 572 F CA -0.258 57.771 58.000 0.048 0.000 0.975 572 F CB 1.811 40.856 39.000 0.074 0.000 1.146 572 F HN 0.784 nan 8.300 nan 0.000 0.444 573 T N 6.965 121.150 114.554 -0.615 0.000 2.876 573 T HA 0.513 4.859 4.350 -0.007 0.000 0.289 573 T C -0.355 174.015 174.700 -0.550 0.000 1.014 573 T CA -0.569 61.312 62.100 -0.365 0.000 0.986 573 T CB 1.673 70.421 68.868 -0.202 0.000 1.021 573 T HN 0.407 nan 8.240 nan 0.000 0.458 574 I N 3.305 123.749 120.570 -0.210 0.000 2.337 574 I HA 0.280 4.445 4.170 -0.007 0.000 0.291 574 I C 0.696 176.729 176.117 -0.140 0.000 1.046 574 I CA -0.420 60.775 61.300 -0.175 0.000 1.324 574 I CB 0.527 38.477 38.000 -0.084 0.000 1.409 574 I HN 0.390 nan 8.210 nan 0.000 0.494 575 K N 0.000 120.313 120.400 -0.145 0.000 2.780 575 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 575 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 575 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543