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 1x0v_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASKKVCIVGS GNWGSAIAKI VGGNAAQLAQ FDPRVTXWVF EEDIGGKKLT DATA SEQUENCE EIINTQHENV KYLPGHKLPP NVVAVPDVVQ AAEDADILIF VVPHQFIGKI DATA SEQUENCE CDQLKGHLKA NATGISLIKG VDEGPNGLKL ISEVIGERLG IPXSVLXGAN DATA SEQUENCE IASEVADEKF CETTIGCKDP AQGQLLKELX QTPNFRITVV QEVDTVEICG DATA SEQUENCE ALKNVVAVGA GFCDGLGFGD NTKAAVIRLG LXEXIAFAKL FCSGPVSSAT DATA SEQUENCE FLESCGVADL ITTCYGGRNR KVAEAFARTG KSIEQLEKEL LNGQKLQGPE DATA SEQUENCE TARELYSILQ HKGLVDKFPL FXAVYKVCYE GQPVGEFIHC LQNHPEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.573 177.584 -0.019 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 S N 1.691 117.381 115.700 -0.016 0.000 2.600 3 S HA 0.531 4.994 4.470 -0.011 0.000 0.265 3 S C -0.083 174.527 174.600 0.018 0.000 1.325 3 S CA -0.621 57.563 58.200 -0.027 0.000 1.002 3 S CB 0.437 63.629 63.200 -0.013 0.000 0.921 3 S HN 0.607 nan 8.310 nan 0.000 0.554 4 K N 1.551 121.981 120.400 0.050 0.000 2.322 4 K HA 0.269 4.583 4.320 -0.011 0.000 0.283 4 K C -0.147 176.549 176.600 0.160 0.000 1.042 4 K CA -0.007 56.360 56.287 0.133 0.000 0.958 4 K CB 0.527 33.179 32.500 0.253 0.000 0.984 4 K HN 0.574 nan 8.250 nan 0.000 0.473 5 K N 1.424 121.878 120.400 0.090 0.000 2.172 5 K HA 0.348 4.661 4.320 -0.011 0.000 0.276 5 K C -0.520 176.096 176.600 0.026 0.000 1.013 5 K CA -0.660 55.660 56.287 0.056 0.000 0.913 5 K CB 1.378 33.895 32.500 0.028 0.000 1.055 5 K HN 0.192 nan 8.250 nan 0.000 0.461 6 V N 2.687 122.595 119.914 -0.011 0.000 2.495 6 V HA 0.268 4.382 4.120 -0.011 0.000 0.298 6 V C -0.631 175.412 176.094 -0.084 0.000 1.031 6 V CA -0.956 61.302 62.300 -0.070 0.000 0.871 6 V CB 1.544 33.283 31.823 -0.140 0.000 0.988 6 V HN 0.896 nan 8.190 nan 0.000 0.432 7 C N 6.796 126.029 119.300 -0.112 0.000 2.379 7 C HA 0.684 5.138 4.460 -0.011 0.000 0.323 7 C C -0.215 174.674 174.990 -0.167 0.000 1.262 7 C CA -0.542 58.407 59.018 -0.115 0.000 1.581 7 C CB -0.130 27.542 27.740 -0.114 0.000 2.221 7 C HN 0.830 nan 8.230 nan 0.000 0.497 8 I N 6.674 127.166 120.570 -0.130 0.000 2.307 8 I HA 0.242 4.405 4.170 -0.011 0.000 0.289 8 I C -0.162 175.909 176.117 -0.077 0.000 1.021 8 I CA -0.285 60.926 61.300 -0.148 0.000 1.224 8 I CB 1.429 39.346 38.000 -0.139 0.000 1.376 8 I HN 0.387 nan 8.210 nan 0.000 0.470 9 V N 6.407 126.238 119.914 -0.137 0.000 2.267 9 V HA 0.688 4.801 4.120 -0.011 0.000 0.254 9 V C 0.660 176.871 176.094 0.195 0.000 1.144 9 V CA -0.199 62.117 62.300 0.026 0.000 0.992 9 V CB -0.395 31.308 31.823 -0.200 0.000 1.199 9 V HN 1.045 nan 8.190 nan 0.000 0.493 10 G N 3.185 112.148 108.800 0.272 0.000 2.321 10 G HA2 0.348 4.302 3.960 -0.011 0.000 0.339 10 G HA3 0.348 4.302 3.960 -0.011 0.000 0.339 10 G C -0.358 174.540 174.900 -0.003 0.000 1.518 10 G CA -0.130 45.084 45.100 0.190 0.000 0.994 10 G HN 1.054 nan 8.290 nan 0.000 0.668 11 S N -0.639 115.006 115.700 -0.093 0.000 3.022 11 S HA 0.583 5.046 4.470 -0.011 0.000 0.247 11 S C 1.001 175.474 174.600 -0.212 0.000 0.845 11 S CA 0.777 58.891 58.200 -0.143 0.000 1.104 11 S CB 0.263 63.352 63.200 -0.184 0.000 1.228 11 S HN 1.898 nan 8.310 nan 0.000 0.532 12 G N 2.576 111.263 108.800 -0.187 0.000 2.514 12 G HA2 0.224 4.178 3.960 -0.011 0.000 0.245 12 G HA3 0.224 4.178 3.960 -0.011 0.000 0.245 12 G C 0.811 175.748 174.900 0.060 0.000 1.488 12 G CA 0.070 45.028 45.100 -0.237 0.000 1.063 12 G HN 0.338 nan 8.290 nan 0.000 0.557 13 N N -1.261 117.550 118.700 0.184 0.000 2.120 13 N HA -0.108 4.625 4.740 -0.011 0.000 0.188 13 N C 1.813 177.492 175.510 0.282 0.000 1.024 13 N CA 1.819 55.010 53.050 0.236 0.000 0.852 13 N CB -0.184 38.432 38.487 0.215 0.000 1.003 13 N HN 0.668 nan 8.380 nan 0.000 0.424 14 W N 0.253 121.561 121.300 0.013 0.000 2.481 14 W HA 0.090 4.743 4.660 -0.011 0.000 0.293 14 W C 1.879 178.381 176.519 -0.028 0.000 1.201 14 W CA 0.589 57.930 57.345 -0.007 0.000 1.328 14 W CB -0.159 29.306 29.460 0.008 0.000 1.112 14 W HN 0.153 nan 8.180 nan 0.000 0.546 15 G N 0.392 109.195 108.800 0.005 0.000 2.442 15 G HA2 -0.280 3.673 3.960 -0.011 0.000 0.219 15 G HA3 -0.280 3.673 3.960 -0.011 0.000 0.219 15 G C 1.511 176.312 174.900 -0.165 0.000 1.141 15 G CA 1.346 46.345 45.100 -0.167 0.000 0.763 15 G HN 0.256 nan 8.290 nan 0.000 0.554 16 S N 0.947 116.615 115.700 -0.054 0.000 2.368 16 S HA 0.045 4.509 4.470 -0.011 0.000 0.224 16 S C 2.813 177.368 174.600 -0.076 0.000 1.029 16 S CA 1.112 59.291 58.200 -0.035 0.000 0.988 16 S CB -0.377 62.855 63.200 0.053 0.000 0.838 16 S HN 0.583 nan 8.310 nan 0.000 0.462 17 A N 1.990 124.788 122.820 -0.038 0.000 1.877 17 A HA -0.072 4.241 4.320 -0.011 0.000 0.216 17 A C 2.023 179.445 177.584 -0.270 0.000 1.186 17 A CA 1.169 53.162 52.037 -0.074 0.000 0.620 17 A CB -0.687 18.426 19.000 0.189 0.000 0.822 17 A HN 0.395 nan 8.150 nan 0.000 0.443 18 I N 0.030 120.309 120.570 -0.484 0.000 2.208 18 I HA -0.281 3.882 4.170 -0.011 0.000 0.245 18 I C 2.971 178.864 176.117 -0.374 0.000 1.097 18 I CA 1.504 62.438 61.300 -0.609 0.000 1.363 18 I CB -1.528 35.991 38.000 -0.803 0.000 1.051 18 I HN 0.389 nan 8.210 nan 0.000 0.413 19 A N 0.555 123.214 122.820 -0.268 0.000 1.917 19 A HA -0.289 4.024 4.320 -0.011 0.000 0.219 19 A C 2.443 179.932 177.584 -0.160 0.000 1.182 19 A CA 2.147 54.074 52.037 -0.183 0.000 0.633 19 A CB -0.641 18.286 19.000 -0.120 0.000 0.819 19 A HN 0.388 nan 8.150 nan 0.000 0.448 20 K N -0.592 119.714 120.400 -0.157 0.000 2.063 20 K HA -0.098 4.215 4.320 -0.011 0.000 0.208 20 K C 1.797 178.306 176.600 -0.151 0.000 1.048 20 K CA 1.672 57.882 56.287 -0.129 0.000 0.928 20 K CB -0.275 32.148 32.500 -0.129 0.000 0.713 20 K HN 0.548 nan 8.250 nan 0.000 0.442 21 I N -0.095 120.342 120.570 -0.223 0.000 2.193 21 I HA -0.232 3.932 4.170 -0.011 0.000 0.240 21 I C 2.108 178.108 176.117 -0.195 0.000 1.084 21 I CA 0.694 61.853 61.300 -0.235 0.000 1.365 21 I CB -0.051 37.712 38.000 -0.394 0.000 1.064 21 I HN -0.032 nan 8.210 nan 0.000 0.410 22 V N 0.986 120.761 119.914 -0.231 0.000 2.343 22 V HA -0.212 3.901 4.120 -0.011 0.000 0.247 22 V C 2.566 178.564 176.094 -0.161 0.000 1.051 22 V CA 2.180 64.348 62.300 -0.221 0.000 1.036 22 V CB -1.418 30.253 31.823 -0.252 0.000 0.654 22 V HN 0.582 nan 8.190 nan 0.000 0.451 23 G N 0.095 108.815 108.800 -0.133 0.000 2.446 23 G HA2 -0.188 3.766 3.960 -0.011 0.000 0.217 23 G HA3 -0.188 3.766 3.960 -0.011 0.000 0.217 23 G C 1.637 176.497 174.900 -0.066 0.000 1.168 23 G CA 1.009 46.055 45.100 -0.090 0.000 0.771 23 G HN 0.585 nan 8.290 nan 0.000 0.551 24 G N 0.473 109.233 108.800 -0.067 0.000 2.418 24 G HA2 -0.208 3.745 3.960 -0.011 0.000 0.217 24 G HA3 -0.208 3.745 3.960 -0.011 0.000 0.217 24 G C 1.692 176.579 174.900 -0.021 0.000 1.158 24 G CA 1.045 46.121 45.100 -0.041 0.000 0.771 24 G HN 0.559 nan 8.290 nan 0.000 0.545 25 N N 0.638 119.318 118.700 -0.034 0.000 2.216 25 N HA 0.027 4.760 4.740 -0.011 0.000 0.183 25 N C 2.590 178.139 175.510 0.066 0.000 1.017 25 N CA 0.598 53.655 53.050 0.011 0.000 0.861 25 N CB -0.099 38.377 38.487 -0.018 0.000 0.986 25 N HN 0.336 nan 8.380 nan 0.000 0.428 26 A N 1.388 124.215 122.820 0.012 0.000 1.908 26 A HA -0.071 4.242 4.320 -0.011 0.000 0.218 26 A C 2.314 179.954 177.584 0.093 0.000 1.181 26 A CA 1.775 53.864 52.037 0.088 0.000 0.627 26 A CB -0.773 18.229 19.000 0.003 0.000 0.818 26 A HN 0.349 nan 8.150 nan 0.000 0.445 27 A N -1.193 121.650 122.820 0.038 0.000 1.969 27 A HA -0.151 4.162 4.320 -0.011 0.000 0.218 27 A C 2.090 179.695 177.584 0.035 0.000 1.169 27 A CA 1.599 53.651 52.037 0.026 0.000 0.635 27 A CB -0.404 18.597 19.000 0.000 0.000 0.810 27 A HN 0.644 nan 8.150 nan 0.000 0.445 28 Q N -1.021 118.806 119.800 0.045 0.000 2.269 28 Q HA 0.212 4.545 4.340 -0.011 0.000 0.201 28 Q C -0.353 175.682 176.000 0.058 0.000 0.946 28 Q CA 0.283 56.112 55.803 0.045 0.000 0.877 28 Q CB 0.066 28.830 28.738 0.044 0.000 0.963 28 Q HN 0.568 nan 8.270 nan 0.000 0.472 29 L N -0.333 120.949 121.223 0.099 0.000 2.296 29 L HA 0.386 4.720 4.340 -0.011 0.000 0.286 29 L C 0.775 177.664 176.870 0.031 0.000 1.023 29 L CA -0.615 54.276 54.840 0.085 0.000 0.812 29 L CB 1.417 43.587 42.059 0.185 0.000 1.223 29 L HN -0.014 nan 8.230 nan 0.000 0.421 30 A N 2.861 125.663 122.820 -0.030 0.000 1.978 30 A HA -0.175 4.138 4.320 -0.011 0.000 0.220 30 A C 2.007 179.511 177.584 -0.132 0.000 1.170 30 A CA 1.430 53.433 52.037 -0.057 0.000 0.636 30 A CB -0.354 18.613 19.000 -0.055 0.000 0.810 30 A HN 0.887 nan 8.150 nan 0.000 0.448 31 Q N -1.073 118.555 119.800 -0.287 0.000 2.500 31 Q HA -0.005 4.328 4.340 -0.011 0.000 0.213 31 Q C -0.530 175.122 176.000 -0.580 0.000 0.974 31 Q CA 0.580 56.098 55.803 -0.475 0.000 0.918 31 Q CB -0.428 27.916 28.738 -0.657 0.000 0.980 31 Q HN 0.582 nan 8.270 nan 0.000 0.505 32 F N 1.475 121.420 119.950 -0.009 0.000 2.482 32 F HA 0.298 4.818 4.527 -0.011 0.000 0.331 32 F C 0.254 176.046 175.800 -0.015 0.000 1.115 32 F CA -1.457 56.535 58.000 -0.014 0.000 0.955 32 F CB 1.378 40.368 39.000 -0.017 0.000 1.136 32 F HN -0.152 nan 8.300 nan 0.000 0.452 33 D N 4.511 125.011 120.400 0.166 0.000 2.458 33 D HA 0.038 4.671 4.640 -0.011 0.000 0.243 33 D C -1.665 174.683 176.300 0.081 0.000 1.146 33 D CA -1.236 52.816 54.000 0.087 0.000 0.877 33 D CB 1.655 42.492 40.800 0.061 0.000 1.176 33 D HN 0.228 nan 8.370 nan 0.000 0.461 34 P HA -0.106 nan 4.420 nan 0.000 0.218 34 P C 0.284 177.592 177.300 0.013 0.000 1.148 34 P CA 0.753 63.872 63.100 0.032 0.000 0.822 34 P CB 0.145 31.857 31.700 0.019 0.000 0.784 35 R N 0.728 121.236 120.500 0.014 0.000 2.343 35 R HA 0.230 4.563 4.340 -0.011 0.000 0.326 35 R C -1.088 175.210 176.300 -0.004 0.000 1.055 35 R CA 0.007 56.110 56.100 0.004 0.000 0.961 35 R CB -0.087 30.217 30.300 0.008 0.000 0.978 35 R HN -0.135 nan 8.270 nan 0.000 0.443 36 V N 5.477 125.381 119.914 -0.017 0.000 2.384 36 V HA 0.234 4.347 4.120 -0.011 0.000 0.287 36 V C 0.518 176.593 176.094 -0.030 0.000 1.020 36 V CA -0.588 61.690 62.300 -0.037 0.000 0.850 36 V CB 1.634 33.419 31.823 -0.063 0.000 0.987 36 V HN 0.999 nan 8.190 nan 0.000 0.436 40 V N 7.740 127.188 119.914 -0.776 0.000 2.378 40 V HA 0.301 4.414 4.120 -0.011 0.000 0.288 40 V C -0.097 175.390 176.094 -1.012 0.000 1.016 40 V CA -0.797 61.048 62.300 -0.759 0.000 0.840 40 V CB 1.158 32.770 31.823 -0.352 0.000 0.994 40 V HN 0.410 nan 8.190 nan 0.000 0.431 41 F N 4.301 123.455 119.950 -1.328 0.000 2.518 41 F HA 0.232 4.753 4.527 -0.011 0.000 0.375 41 F C 0.914 176.491 175.800 -0.371 0.000 1.097 41 F CA -0.034 57.464 58.000 -0.837 0.000 1.108 41 F CB 0.325 38.963 39.000 -0.605 0.000 1.078 41 F HN 0.652 nan 8.300 nan 0.000 0.564 42 E N 5.229 125.036 120.200 -0.655 0.000 2.529 42 E HA -0.004 4.339 4.350 -0.011 0.000 0.259 42 E C -0.886 175.492 176.600 -0.370 0.000 0.966 42 E CA 0.691 56.828 56.400 -0.438 0.000 0.937 42 E CB 0.350 29.834 29.700 -0.361 0.000 0.923 42 E HN 0.746 nan 8.360 nan 0.000 0.468 43 E N 2.787 122.903 120.200 -0.140 0.000 2.369 43 E HA 0.237 4.580 4.350 -0.011 0.000 0.270 43 E C -1.159 175.426 176.600 -0.025 0.000 0.909 43 E CA -0.905 55.482 56.400 -0.022 0.000 0.775 43 E CB 1.512 31.271 29.700 0.099 0.000 1.270 43 E HN 0.499 nan 8.360 nan 0.000 0.445 44 D N 2.183 122.583 120.400 -0.001 0.000 2.274 44 D HA 0.318 4.952 4.640 -0.011 0.000 0.239 44 D C -0.849 175.454 176.300 0.004 0.000 1.104 44 D CA -0.249 53.747 54.000 -0.007 0.000 0.840 44 D CB 0.731 41.529 40.800 -0.004 0.000 1.100 44 D HN 0.359 nan 8.370 nan 0.000 0.477 45 I N 3.032 123.599 120.570 -0.005 0.000 2.595 45 I HA 0.207 4.370 4.170 -0.011 0.000 0.275 45 I C 0.818 176.928 176.117 -0.011 0.000 1.092 45 I CA -0.532 60.764 61.300 -0.006 0.000 1.145 45 I CB 1.474 39.469 38.000 -0.007 0.000 1.276 45 I HN 0.686 nan 8.210 nan 0.000 0.497 46 G N 3.715 112.510 108.800 -0.009 0.000 2.246 46 G HA2 -0.160 3.793 3.960 -0.011 0.000 0.273 46 G HA3 -0.160 3.793 3.960 -0.011 0.000 0.273 46 G C 0.970 175.863 174.900 -0.012 0.000 1.055 46 G CA 0.378 45.472 45.100 -0.011 0.000 0.851 46 G HN 1.261 nan 8.290 nan 0.000 0.500 47 G N -1.773 107.020 108.800 -0.011 0.000 2.205 47 G HA2 -0.237 3.716 3.960 -0.011 0.000 0.261 47 G HA3 -0.237 3.716 3.960 -0.011 0.000 0.261 47 G C 0.398 175.287 174.900 -0.018 0.000 0.980 47 G CA 1.355 46.447 45.100 -0.014 0.000 0.632 47 G HN 1.199 nan 8.290 nan 0.000 0.533 48 K N 0.642 121.030 120.400 -0.020 0.000 2.123 48 K HA 0.644 4.957 4.320 -0.011 0.000 0.259 48 K C 0.236 176.818 176.600 -0.030 0.000 0.960 48 K CA -0.558 55.713 56.287 -0.026 0.000 0.872 48 K CB 1.265 33.748 32.500 -0.027 0.000 1.079 48 K HN 0.185 nan 8.250 nan 0.000 0.440 49 K N 2.272 122.649 120.400 -0.039 0.000 2.276 49 K HA 0.059 4.372 4.320 -0.011 0.000 0.283 49 K C 0.903 177.473 176.600 -0.050 0.000 1.044 49 K CA -0.351 55.906 56.287 -0.050 0.000 0.944 49 K CB 0.743 33.207 32.500 -0.059 0.000 1.012 49 K HN 0.380 nan 8.250 nan 0.000 0.472 50 L N 4.043 125.239 121.223 -0.045 0.000 1.997 50 L HA -0.294 4.039 4.340 -0.011 0.000 0.216 50 L C 2.300 179.138 176.870 -0.053 0.000 1.074 50 L CA 2.541 57.362 54.840 -0.031 0.000 0.763 50 L CB -1.046 41.011 42.059 -0.004 0.000 0.890 50 L HN 0.953 nan 8.230 nan 0.000 0.434 51 T N -3.469 111.038 114.554 -0.079 0.000 2.778 51 T HA -0.245 4.098 4.350 -0.011 0.000 0.269 51 T C 1.635 176.290 174.700 -0.075 0.000 1.050 51 T CA 1.736 63.785 62.100 -0.085 0.000 1.137 51 T CB -0.701 68.107 68.868 -0.099 0.000 0.860 51 T HN 0.609 nan 8.240 nan 0.000 0.468 52 E N 0.699 120.857 120.200 -0.069 0.000 2.107 52 E HA 0.068 4.411 4.350 -0.011 0.000 0.191 52 E C 2.231 178.781 176.600 -0.084 0.000 0.982 52 E CA 0.926 57.284 56.400 -0.070 0.000 0.809 52 E CB -0.242 29.424 29.700 -0.057 0.000 0.756 52 E HN 0.567 nan 8.360 nan 0.000 0.459 53 I N 1.082 121.608 120.570 -0.072 0.000 2.163 53 I HA -0.266 3.897 4.170 -0.011 0.000 0.240 53 I C 2.407 178.461 176.117 -0.105 0.000 1.081 53 I CA 1.031 62.287 61.300 -0.074 0.000 1.353 53 I CB -0.239 37.733 38.000 -0.046 0.000 1.054 53 I HN 0.071 nan 8.210 nan 0.000 0.407 54 I N 1.130 121.648 120.570 -0.086 0.000 2.118 54 I HA -0.341 3.822 4.170 -0.011 0.000 0.241 54 I C 1.902 177.902 176.117 -0.195 0.000 1.070 54 I CA 1.533 62.780 61.300 -0.089 0.000 1.327 54 I CB -0.511 37.461 38.000 -0.047 0.000 1.034 54 I HN 0.326 nan 8.210 nan 0.000 0.405 55 N N -0.204 118.383 118.700 -0.188 0.000 2.550 55 N HA -0.058 4.675 4.740 -0.011 0.000 0.186 55 N C 1.493 176.720 175.510 -0.473 0.000 1.110 55 N CA 0.962 53.856 53.050 -0.260 0.000 0.912 55 N CB 0.012 38.437 38.487 -0.104 0.000 0.968 55 N HN 0.387 nan 8.380 nan 0.000 0.448 56 T N 0.046 114.364 114.554 -0.394 0.000 3.071 56 T HA 0.094 4.437 4.350 -0.011 0.000 0.239 56 T C 1.633 176.139 174.700 -0.324 0.000 0.997 56 T CA 0.385 62.303 62.100 -0.304 0.000 1.134 56 T CB 0.386 69.168 68.868 -0.143 0.000 0.928 56 T HN 0.058 nan 8.240 nan 0.000 0.453 57 Q N 0.457 120.103 119.800 -0.256 0.000 2.402 57 Q HA 0.104 4.438 4.340 -0.011 0.000 0.206 57 Q C -0.243 175.730 176.000 -0.044 0.000 0.919 57 Q CA 0.405 56.142 55.803 -0.110 0.000 0.923 57 Q CB 0.095 28.799 28.738 -0.056 0.000 1.048 57 Q HN 0.595 nan 8.270 nan 0.000 0.515 58 H N 0.931 120.001 119.070 -0.000 0.000 2.756 58 H HA -0.149 4.400 4.556 -0.011 0.000 0.315 58 H C -0.359 174.976 175.328 0.011 0.000 1.210 58 H CA 1.403 57.452 56.048 0.002 0.000 1.150 58 H CB -1.707 28.056 29.762 0.001 0.000 1.463 58 H HN 0.537 nan 8.280 nan 0.000 0.427 59 E N -0.786 119.449 120.200 0.059 0.000 2.390 59 E HA 0.399 4.742 4.350 -0.011 0.000 0.280 59 E C -0.778 175.850 176.600 0.046 0.000 0.992 59 E CA -0.923 55.514 56.400 0.063 0.000 0.790 59 E CB 1.696 31.428 29.700 0.053 0.000 1.248 59 E HN 0.212 nan 8.360 nan 0.000 0.447 60 N N 1.967 120.710 118.700 0.071 0.000 2.696 60 N HA 0.115 4.848 4.740 -0.011 0.000 0.308 60 N C 0.964 176.529 175.510 0.091 0.000 1.915 60 N CA -0.008 53.098 53.050 0.093 0.000 0.906 60 N CB 1.059 39.623 38.487 0.129 0.000 1.284 60 N HN 0.461 nan 8.380 nan 0.000 0.488 61 V N -0.972 118.968 119.914 0.044 0.000 2.453 61 V HA -0.263 3.850 4.120 -0.011 0.000 0.252 61 V C 2.271 178.345 176.094 -0.033 0.000 1.068 61 V CA 1.526 63.837 62.300 0.018 0.000 1.070 61 V CB -0.650 31.171 31.823 -0.003 0.000 0.664 61 V HN 0.423 nan 8.190 nan 0.000 0.461 62 K N -0.339 120.005 120.400 -0.093 0.000 2.103 62 K HA -0.174 4.139 4.320 -0.011 0.000 0.207 62 K C 1.879 178.190 176.600 -0.482 0.000 1.048 62 K CA 2.287 58.393 56.287 -0.301 0.000 0.930 62 K CB -0.271 31.983 32.500 -0.411 0.000 0.716 62 K HN 0.656 nan 8.250 nan 0.000 0.444 63 Y N -1.146 119.177 120.300 0.038 0.000 2.442 63 Y HA 0.228 4.772 4.550 -0.011 0.000 0.250 63 Y C -0.063 175.876 175.900 0.065 0.000 1.113 63 Y CA -0.561 57.569 58.100 0.049 0.000 1.273 63 Y CB 1.004 39.492 38.460 0.048 0.000 1.138 63 Y HN -0.030 nan 8.280 nan 0.000 0.522 64 L N 1.960 123.288 121.223 0.175 0.000 2.457 64 L HA 0.527 4.860 4.340 -0.011 0.000 0.259 64 L C -3.140 173.831 176.870 0.169 0.000 1.377 64 L CA -2.283 52.662 54.840 0.176 0.000 0.887 64 L CB 0.675 42.833 42.059 0.164 0.000 1.085 64 L HN -0.264 nan 8.230 nan 0.000 0.509 65 P HA 0.359 nan 4.420 nan 0.000 0.268 65 P C 0.861 178.171 177.300 0.016 0.000 1.205 65 P CA 0.811 63.945 63.100 0.057 0.000 0.771 65 P CB 0.865 32.579 31.700 0.024 0.000 0.858 66 G N 0.597 109.348 108.800 -0.081 0.000 2.155 66 G HA2 -0.188 3.765 3.960 -0.011 0.000 0.257 66 G HA3 -0.188 3.765 3.960 -0.011 0.000 0.257 66 G C 0.031 174.649 174.900 -0.471 0.000 0.983 66 G CA -0.122 44.821 45.100 -0.261 0.000 0.676 66 G HN 0.739 nan 8.290 nan 0.000 0.528 67 H N -0.680 118.404 119.070 0.024 0.000 2.821 67 H HA 0.479 5.028 4.556 -0.011 0.000 0.373 67 H C -0.140 175.205 175.328 0.028 0.000 1.165 67 H CA -0.703 55.360 56.048 0.025 0.000 1.154 67 H CB 1.709 31.488 29.762 0.027 0.000 1.765 67 H HN 0.040 nan 8.280 nan 0.000 0.549 68 K N 1.527 122.017 120.400 0.149 0.000 2.132 68 K HA 0.505 4.819 4.320 -0.011 0.000 0.241 68 K C -0.048 176.609 176.600 0.095 0.000 1.000 68 K CA -0.743 55.608 56.287 0.106 0.000 0.911 68 K CB 1.559 34.106 32.500 0.079 0.000 1.093 68 K HN 0.400 nan 8.250 nan 0.000 0.460 69 L N 1.848 123.122 121.223 0.085 0.000 2.330 69 L HA 0.405 4.739 4.340 -0.011 0.000 0.271 69 L C -2.214 174.666 176.870 0.016 0.000 1.013 69 L CA -2.334 52.534 54.840 0.046 0.000 0.816 69 L CB 1.652 43.745 42.059 0.057 0.000 1.287 69 L HN 0.283 nan 8.230 nan 0.000 0.435 70 P HA 0.087 nan 4.420 nan 0.000 0.267 70 P C -2.165 175.061 177.300 -0.124 0.000 1.200 70 P CA -0.904 62.154 63.100 -0.069 0.000 0.772 70 P CB 0.128 31.792 31.700 -0.060 0.000 0.855 71 P HA -0.151 nan 4.420 nan 0.000 0.221 71 P C 0.846 178.045 177.300 -0.169 0.000 1.145 71 P CA 1.241 64.066 63.100 -0.459 0.000 0.795 71 P CB -0.293 31.143 31.700 -0.441 0.000 0.775 72 N N -0.948 117.697 118.700 -0.090 0.000 2.521 72 N HA -0.023 4.711 4.740 -0.011 0.000 0.188 72 N C -0.059 175.443 175.510 -0.014 0.000 1.146 72 N CA 0.368 53.396 53.050 -0.037 0.000 0.893 72 N CB -0.470 37.998 38.487 -0.032 0.000 0.975 72 N HN 0.009 nan 8.380 nan 0.000 0.451 73 V N 1.799 121.710 119.914 -0.006 0.000 2.406 73 V HA 0.229 4.342 4.120 -0.011 0.000 0.272 73 V C -0.016 176.101 176.094 0.037 0.000 1.043 73 V CA -0.743 61.558 62.300 0.001 0.000 0.915 73 V CB 1.514 33.330 31.823 -0.010 0.000 0.988 73 V HN -0.064 nan 8.190 nan 0.000 0.466 74 V N 4.481 124.406 119.914 0.019 0.000 2.384 74 V HA 0.647 4.760 4.120 -0.011 0.000 0.287 74 V C 0.529 176.623 176.094 -0.000 0.000 1.020 74 V CA -0.752 61.561 62.300 0.022 0.000 0.850 74 V CB 1.542 33.376 31.823 0.018 0.000 0.987 74 V HN 0.937 nan 8.190 nan 0.000 0.436 75 A N 5.050 127.862 122.820 -0.013 0.000 2.354 75 A HA 0.658 4.971 4.320 -0.011 0.000 0.281 75 A C -0.327 177.233 177.584 -0.039 0.000 1.174 75 A CA -0.215 51.797 52.037 -0.043 0.000 0.828 75 A CB 0.366 19.328 19.000 -0.064 0.000 1.099 75 A HN 0.753 nan 8.150 nan 0.000 0.516 76 V N 6.139 126.036 119.914 -0.028 0.000 2.407 76 V HA 0.310 4.423 4.120 -0.011 0.000 0.291 76 V C -1.460 174.636 176.094 0.003 0.000 1.018 76 V CA -0.971 61.333 62.300 0.006 0.000 0.842 76 V CB 1.818 33.672 31.823 0.052 0.000 0.996 76 V HN 0.869 nan 8.190 nan 0.000 0.426 77 P HA -0.057 nan 4.420 nan 0.000 0.221 77 P C 0.206 177.601 177.300 0.157 0.000 1.150 77 P CA 0.718 63.782 63.100 -0.061 0.000 0.800 77 P CB 0.518 32.162 31.700 -0.094 0.000 0.787 78 D N -0.342 120.173 120.400 0.191 0.000 2.317 78 D HA 0.107 4.740 4.640 -0.011 0.000 0.234 78 D C 1.198 177.620 176.300 0.204 0.000 1.112 78 D CA -0.531 53.583 54.000 0.190 0.000 0.840 78 D CB 1.383 42.217 40.800 0.056 0.000 1.078 78 D HN -0.330 nan 8.370 nan 0.000 0.486 79 V N 4.288 124.205 119.914 0.004 0.000 2.332 79 V HA -0.225 3.888 4.120 -0.011 0.000 0.248 79 V C 1.788 177.776 176.094 -0.178 0.000 1.055 79 V CA 1.976 64.047 62.300 -0.382 0.000 1.038 79 V CB -0.153 31.033 31.823 -1.062 0.000 0.651 79 V HN 0.644 nan 8.190 nan 0.000 0.450 80 V N -0.360 119.462 119.914 -0.152 0.000 2.332 80 V HA -0.341 3.772 4.120 -0.011 0.000 0.248 80 V C 2.462 178.524 176.094 -0.054 0.000 1.055 80 V CA 2.573 64.800 62.300 -0.122 0.000 1.038 80 V CB -0.896 30.813 31.823 -0.190 0.000 0.651 80 V HN 0.597 nan 8.190 nan 0.000 0.450 81 Q N -0.630 119.154 119.800 -0.026 0.000 2.167 81 Q HA -0.102 4.231 4.340 -0.011 0.000 0.202 81 Q C 2.353 178.363 176.000 0.017 0.000 0.970 81 Q CA 1.494 57.298 55.803 0.002 0.000 0.855 81 Q CB -0.270 28.476 28.738 0.013 0.000 0.911 81 Q HN 0.707 nan 8.270 nan 0.000 0.438 82 A N 0.278 123.120 122.820 0.036 0.000 1.930 82 A HA 0.037 4.351 4.320 -0.011 0.000 0.215 82 A C 2.051 179.637 177.584 0.002 0.000 1.176 82 A CA 1.365 53.429 52.037 0.046 0.000 0.632 82 A CB -0.292 18.787 19.000 0.132 0.000 0.819 82 A HN 0.363 nan 8.150 nan 0.000 0.445 83 A N -0.922 121.883 122.820 -0.025 0.000 2.095 83 A HA 0.144 4.457 4.320 -0.011 0.000 0.212 83 A C 1.693 179.268 177.584 -0.015 0.000 1.162 83 A CA 0.864 52.875 52.037 -0.043 0.000 0.753 83 A CB -0.287 18.670 19.000 -0.073 0.000 0.840 83 A HN 0.535 nan 8.150 nan 0.000 0.468 84 E N 0.400 120.600 120.200 0.001 0.000 2.108 84 E HA -0.243 4.100 4.350 -0.011 0.000 0.203 84 E C 0.543 177.154 176.600 0.018 0.000 1.022 84 E CA 1.639 58.051 56.400 0.021 0.000 0.823 84 E CB -0.053 29.661 29.700 0.024 0.000 0.744 84 E HN 0.549 nan 8.360 nan 0.000 0.456 85 D N -0.808 119.598 120.400 0.010 0.000 2.349 85 D HA 0.121 4.754 4.640 -0.011 0.000 0.214 85 D C -0.076 176.229 176.300 0.008 0.000 1.063 85 D CA 0.086 54.092 54.000 0.011 0.000 0.847 85 D CB 0.331 41.138 40.800 0.011 0.000 0.933 85 D HN 0.058 nan 8.370 nan 0.000 0.513 86 A N 0.954 123.774 122.820 -0.001 0.000 2.462 86 A HA 0.087 4.400 4.320 -0.011 0.000 0.243 86 A C 0.850 178.437 177.584 0.004 0.000 1.076 86 A CA 0.061 52.093 52.037 -0.007 0.000 0.773 86 A CB 0.608 19.586 19.000 -0.037 0.000 1.010 86 A HN -0.080 nan 8.150 nan 0.000 0.493 87 D N 0.721 121.130 120.400 0.015 0.000 2.388 87 D HA 0.184 4.817 4.640 -0.011 0.000 0.208 87 D C -0.064 176.252 176.300 0.027 0.000 1.035 87 D CA 0.980 54.997 54.000 0.029 0.000 0.875 87 D CB 0.427 41.256 40.800 0.048 0.000 0.984 87 D HN 0.513 nan 8.370 nan 0.000 0.508 88 I N 1.676 122.249 120.570 0.004 0.000 2.499 88 I HA 0.254 4.417 4.170 -0.011 0.000 0.288 88 I C -0.896 175.169 176.117 -0.087 0.000 1.048 88 I CA -0.516 60.772 61.300 -0.019 0.000 1.062 88 I CB 2.582 40.571 38.000 -0.018 0.000 1.238 88 I HN -0.353 nan 8.210 nan 0.000 0.426 89 L N 7.003 128.156 121.223 -0.117 0.000 2.313 89 L HA 0.572 4.905 4.340 -0.011 0.000 0.283 89 L C -0.531 176.110 176.870 -0.381 0.000 1.013 89 L CA -0.592 54.061 54.840 -0.312 0.000 0.816 89 L CB 2.040 43.849 42.059 -0.417 0.000 1.236 89 L HN 0.474 nan 8.230 nan 0.000 0.419 90 I N 3.524 123.845 120.570 -0.415 0.000 2.337 90 I HA 0.222 4.386 4.170 -0.011 0.000 0.285 90 I C -0.644 175.257 176.117 -0.359 0.000 1.041 90 I CA -0.275 60.853 61.300 -0.288 0.000 1.199 90 I CB 0.616 38.479 38.000 -0.229 0.000 1.370 90 I HN 0.387 nan 8.210 nan 0.000 0.470 91 F N 6.345 126.278 119.950 -0.028 0.000 2.434 91 F HA 0.233 4.754 4.527 -0.011 0.000 0.358 91 F C 0.602 176.408 175.800 0.010 0.000 1.136 91 F CA -0.131 57.868 58.000 -0.002 0.000 1.157 91 F CB 0.834 39.832 39.000 -0.002 0.000 1.167 91 F HN 0.168 nan 8.300 nan 0.000 0.539 92 V N 6.423 126.418 119.914 0.135 0.000 2.570 92 V HA 0.368 4.482 4.120 -0.011 0.000 0.271 92 V C -0.838 175.354 176.094 0.164 0.000 1.005 92 V CA -0.335 62.031 62.300 0.110 0.000 1.111 92 V CB 0.328 32.111 31.823 -0.066 0.000 1.259 92 V HN 0.418 nan 8.190 nan 0.000 0.571 93 V N 1.425 121.484 119.914 0.242 0.000 2.919 93 V HA 0.819 4.932 4.120 -0.011 0.000 0.316 93 V C -2.574 173.668 176.094 0.247 0.000 1.077 93 V CA -2.725 59.764 62.300 0.316 0.000 0.977 93 V CB 1.515 33.625 31.823 0.478 0.000 1.039 93 V HN 0.427 nan 8.190 nan 0.000 0.441 94 P HA 0.168 nan 4.420 nan 0.000 0.269 94 P C 0.506 177.881 177.300 0.124 0.000 1.209 94 P CA 0.113 63.252 63.100 0.065 0.000 0.776 94 P CB 0.263 31.877 31.700 -0.144 0.000 0.876 95 H N 3.078 122.144 119.070 -0.007 0.000 2.394 95 H HA -0.194 4.355 4.556 -0.011 0.000 0.297 95 H C 1.609 176.930 175.328 -0.011 0.000 1.113 95 H CA 2.151 58.200 56.048 0.000 0.000 1.277 95 H CB -0.123 29.629 29.762 -0.018 0.000 1.370 95 H HN 0.417 nan 8.280 nan 0.000 0.506 96 Q N -0.841 118.957 119.800 -0.005 0.000 2.364 96 Q HA -0.125 4.208 4.340 -0.011 0.000 0.207 96 Q C 1.819 177.854 176.000 0.059 0.000 0.970 96 Q CA 1.148 56.892 55.803 -0.098 0.000 0.888 96 Q CB -0.783 27.823 28.738 -0.220 0.000 0.951 96 Q HN 0.569 nan 8.270 nan 0.000 0.469 97 F N -0.332 119.653 119.950 0.058 0.000 2.698 97 F HA 0.054 4.574 4.527 -0.011 0.000 0.295 97 F C 1.892 177.721 175.800 0.047 0.000 1.124 97 F CA -0.589 57.445 58.000 0.057 0.000 1.426 97 F CB 0.302 39.370 39.000 0.113 0.000 1.120 97 F HN 0.024 nan 8.300 nan 0.000 0.583 98 I N 1.026 121.758 120.570 0.270 0.000 2.163 98 I HA -0.210 3.953 4.170 -0.011 0.000 0.243 98 I C 2.596 178.754 176.117 0.068 0.000 1.085 98 I CA 1.595 62.980 61.300 0.141 0.000 1.347 98 I CB -1.086 36.978 38.000 0.107 0.000 1.044 98 I HN 0.060 nan 8.210 nan 0.000 0.408 99 G N -0.133 108.719 108.800 0.086 0.000 2.476 99 G HA2 -0.307 3.646 3.960 -0.011 0.000 0.218 99 G HA3 -0.307 3.646 3.960 -0.011 0.000 0.218 99 G C 1.845 176.759 174.900 0.023 0.000 1.164 99 G CA 1.023 46.149 45.100 0.043 0.000 0.768 99 G HN 0.377 nan 8.290 nan 0.000 0.560 100 K N -0.323 120.101 120.400 0.040 0.000 2.103 100 K HA 0.160 4.473 4.320 -0.011 0.000 0.204 100 K C 2.476 179.039 176.600 -0.061 0.000 1.052 100 K CA 0.513 56.804 56.287 0.006 0.000 0.945 100 K CB -0.166 32.357 32.500 0.038 0.000 0.722 100 K HN 0.313 nan 8.250 nan 0.000 0.443 101 I N 0.647 121.157 120.570 -0.101 0.000 2.179 101 I HA -0.373 3.790 4.170 -0.011 0.000 0.242 101 I C 2.279 178.330 176.117 -0.109 0.000 1.088 101 I CA 1.098 62.274 61.300 -0.207 0.000 1.357 101 I CB -0.247 37.598 38.000 -0.258 0.000 1.051 101 I HN 0.274 nan 8.210 nan 0.000 0.409 102 C N 0.346 119.612 119.300 -0.058 0.000 2.466 102 C HA -0.132 4.322 4.460 -0.011 0.000 0.278 102 C C 1.977 176.951 174.990 -0.028 0.000 1.288 102 C CA 0.449 59.441 59.018 -0.043 0.000 1.722 102 C CB -0.956 26.742 27.740 -0.071 0.000 2.017 102 C HN 0.486 nan 8.230 nan 0.000 0.488 103 D N 0.407 120.790 120.400 -0.028 0.000 2.338 103 D HA -0.045 4.588 4.640 -0.011 0.000 0.239 103 D C 1.733 178.025 176.300 -0.014 0.000 1.095 103 D CA 0.641 54.634 54.000 -0.012 0.000 0.888 103 D CB -0.210 40.586 40.800 -0.006 0.000 0.899 103 D HN 0.692 nan 8.370 nan 0.000 0.525 104 Q N -0.543 119.228 119.800 -0.047 0.000 2.402 104 Q HA 0.185 4.519 4.340 -0.011 0.000 0.231 104 Q C 2.070 178.022 176.000 -0.081 0.000 0.888 104 Q CA 0.066 55.819 55.803 -0.084 0.000 0.938 104 Q CB 0.959 29.605 28.738 -0.152 0.000 1.086 104 Q HN 0.249 nan 8.270 nan 0.000 0.543 105 L N 0.495 121.705 121.223 -0.023 0.000 2.408 105 L HA 0.137 4.470 4.340 -0.011 0.000 0.215 105 L C 0.995 177.959 176.870 0.157 0.000 1.081 105 L CA 0.064 54.935 54.840 0.050 0.000 0.840 105 L CB 0.101 42.179 42.059 0.031 0.000 1.002 105 L HN 0.030 nan 8.230 nan 0.000 0.468 106 K N 1.111 121.574 120.400 0.106 0.000 2.511 106 K HA -0.025 4.288 4.320 -0.011 0.000 0.277 106 K C 1.097 177.743 176.600 0.076 0.000 1.025 106 K CA 1.003 57.335 56.287 0.075 0.000 1.112 106 K CB 0.129 32.653 32.500 0.040 0.000 0.859 106 K HN 0.309 nan 8.250 nan 0.000 0.485 107 G N 3.890 112.676 108.800 -0.023 0.000 2.179 107 G HA2 -0.278 3.675 3.960 -0.011 0.000 0.260 107 G HA3 -0.278 3.675 3.960 -0.011 0.000 0.260 107 G C 0.161 174.849 174.900 -0.354 0.000 0.977 107 G CA 0.701 45.695 45.100 -0.177 0.000 0.641 107 G HN 0.878 nan 8.290 nan 0.000 0.533 108 H N -0.392 118.674 119.070 -0.007 0.000 2.528 108 H HA 0.571 5.120 4.556 -0.011 0.000 0.282 108 H C 1.069 176.393 175.328 -0.006 0.000 1.097 108 H CA -0.301 55.742 56.048 -0.009 0.000 1.121 108 H CB 0.341 30.093 29.762 -0.017 0.000 1.590 108 H HN 0.383 nan 8.280 nan 0.000 0.553 109 L N 0.387 121.646 121.223 0.060 0.000 2.358 109 L HA 0.319 4.652 4.340 -0.011 0.000 0.268 109 L C 0.496 177.381 176.870 0.024 0.000 1.032 109 L CA -1.051 53.818 54.840 0.047 0.000 0.805 109 L CB 1.391 43.481 42.059 0.052 0.000 1.253 109 L HN 0.084 nan 8.230 nan 0.000 0.452 110 K N 0.366 120.780 120.400 0.024 0.000 2.414 110 K HA 0.119 4.433 4.320 -0.011 0.000 0.272 110 K C 0.955 177.563 176.600 0.013 0.000 0.993 110 K CA 0.486 56.783 56.287 0.016 0.000 0.964 110 K CB 1.284 33.794 32.500 0.017 0.000 0.925 110 K HN 0.710 nan 8.250 nan 0.000 0.487 111 A N 4.006 126.830 122.820 0.007 0.000 1.915 111 A HA -0.246 4.067 4.320 -0.011 0.000 0.220 111 A C 0.951 178.541 177.584 0.010 0.000 1.198 111 A CA 2.314 54.354 52.037 0.005 0.000 0.647 111 A CB -0.478 18.523 19.000 0.002 0.000 0.825 111 A HN 0.897 nan 8.150 nan 0.000 0.456 112 N N -0.841 117.868 118.700 0.014 0.000 2.389 112 N HA 0.496 5.229 4.740 -0.011 0.000 0.260 112 N C -0.119 175.407 175.510 0.026 0.000 1.191 112 N CA 0.512 53.573 53.050 0.018 0.000 0.885 112 N CB 0.572 39.069 38.487 0.016 0.000 1.162 112 N HN 0.562 nan 8.380 nan 0.000 0.512 113 A N -0.032 122.805 122.820 0.029 0.000 2.586 113 A HA 0.248 4.561 4.320 -0.011 0.000 0.231 113 A C 0.684 178.296 177.584 0.047 0.000 1.055 113 A CA 0.621 52.680 52.037 0.037 0.000 0.756 113 A CB 0.167 19.192 19.000 0.041 0.000 0.988 113 A HN 0.184 nan 8.150 nan 0.000 0.509 114 T N -0.015 114.570 114.554 0.052 0.000 2.907 114 T HA 0.676 5.019 4.350 -0.011 0.000 0.292 114 T C 0.044 174.798 174.700 0.090 0.000 1.043 114 T CA 0.256 62.394 62.100 0.063 0.000 1.003 114 T CB 1.496 70.396 68.868 0.053 0.000 1.084 114 T HN 1.366 nan 8.240 nan 0.000 0.483 115 G N 1.714 110.587 108.800 0.123 0.000 2.524 115 G HA2 0.748 4.701 3.960 -0.011 0.000 0.310 115 G HA3 0.748 4.701 3.960 -0.011 0.000 0.310 115 G C -1.707 173.295 174.900 0.170 0.000 1.279 115 G CA -0.555 44.673 45.100 0.213 0.000 0.974 115 G HN 0.837 nan 8.290 nan 0.000 0.484 116 I N 0.812 121.504 120.570 0.203 0.000 2.534 116 I HA 0.597 4.760 4.170 -0.011 0.000 0.288 116 I C -0.583 175.664 176.117 0.216 0.000 1.077 116 I CA -0.647 60.740 61.300 0.145 0.000 1.051 116 I CB 2.133 40.172 38.000 0.066 0.000 1.234 116 I HN 0.504 nan 8.210 nan 0.000 0.425 117 S N 6.215 122.016 115.700 0.169 0.000 2.462 117 S HA 0.538 5.001 4.470 -0.011 0.000 0.294 117 S C 0.011 174.690 174.600 0.131 0.000 1.144 117 S CA -0.501 57.803 58.200 0.173 0.000 1.088 117 S CB 1.347 64.594 63.200 0.077 0.000 1.009 117 S HN 0.633 nan 8.310 nan 0.000 0.484 118 L N 5.170 126.485 121.223 0.153 0.000 2.808 118 L HA 0.493 4.826 4.340 -0.011 0.000 0.246 118 L C -0.040 176.963 176.870 0.222 0.000 1.153 118 L CA 0.292 55.255 54.840 0.205 0.000 0.956 118 L CB -0.162 42.018 42.059 0.203 0.000 1.270 118 L HN 0.653 nan 8.230 nan 0.000 0.528 119 I N 0.449 121.101 120.570 0.136 0.000 2.416 119 I HA 0.059 4.223 4.170 -0.011 0.000 0.288 119 I C 0.324 176.453 176.117 0.020 0.000 1.051 119 I CA -0.018 61.331 61.300 0.080 0.000 1.375 119 I CB 0.379 38.387 38.000 0.014 0.000 1.407 119 I HN 0.066 nan 8.210 nan 0.000 0.516 120 K N 5.687 126.097 120.400 0.017 0.000 2.292 120 K HA 0.672 4.986 4.320 -0.011 0.000 0.270 120 K C 0.054 176.625 176.600 -0.048 0.000 1.062 120 K CA -0.352 55.924 56.287 -0.019 0.000 0.916 120 K CB 1.449 33.940 32.500 -0.015 0.000 1.166 120 K HN 0.915 nan 8.250 nan 0.000 0.458 121 G N 0.494 109.243 108.800 -0.085 0.000 2.320 121 G HA2 0.386 4.339 3.960 -0.011 0.000 0.296 121 G HA3 0.386 4.339 3.960 -0.011 0.000 0.296 121 G C -1.502 173.323 174.900 -0.124 0.000 1.306 121 G CA -0.475 44.572 45.100 -0.087 0.000 0.836 121 G HN 0.425 nan 8.290 nan 0.000 0.517 122 V N -3.090 116.774 119.914 -0.084 0.000 3.181 122 V HA 0.957 5.071 4.120 -0.011 0.000 0.308 122 V C -1.435 174.673 176.094 0.023 0.000 1.214 122 V CA -0.972 61.287 62.300 -0.069 0.000 1.053 122 V CB 2.117 33.892 31.823 -0.080 0.000 1.069 122 V HN 0.743 nan 8.190 nan 0.000 0.441 123 D N -0.038 120.370 120.400 0.014 0.000 2.533 123 D HA 0.657 5.290 4.640 -0.011 0.000 0.247 123 D C -0.530 175.765 176.300 -0.008 0.000 1.056 123 D CA -0.142 53.893 54.000 0.057 0.000 1.054 123 D CB 2.485 43.318 40.800 0.055 0.000 1.400 123 D HN 0.978 nan 8.370 nan 0.000 0.533 124 E N -0.940 119.248 120.200 -0.019 0.000 2.469 124 E HA 0.766 5.109 4.350 -0.011 0.000 0.237 124 E C -0.389 176.181 176.600 -0.050 0.000 0.840 124 E CA -1.236 55.133 56.400 -0.053 0.000 0.894 124 E CB 1.773 31.428 29.700 -0.075 0.000 1.681 124 E HN 0.511 nan 8.360 nan 0.000 0.401 125 G N -0.198 108.557 108.800 -0.075 0.000 2.333 125 G HA2 0.157 4.111 3.960 -0.011 0.000 0.330 125 G HA3 0.157 4.111 3.960 -0.011 0.000 0.330 125 G C -3.094 171.749 174.900 -0.095 0.000 1.465 125 G CA -0.904 44.156 45.100 -0.066 0.000 0.996 125 G HN 0.391 nan 8.290 nan 0.000 0.655 126 P HA 0.177 nan 4.420 nan 0.000 0.263 126 P C 0.651 177.903 177.300 -0.080 0.000 1.168 126 P CA 1.287 64.333 63.100 -0.090 0.000 0.759 126 P CB 0.270 31.941 31.700 -0.048 0.000 0.782 127 N N 0.841 119.485 118.700 -0.093 0.000 2.977 127 N HA -0.146 4.587 4.740 -0.011 0.000 0.178 127 N C 0.710 176.182 175.510 -0.063 0.000 1.273 127 N CA 2.008 55.024 53.050 -0.056 0.000 1.100 127 N CB -1.562 36.907 38.487 -0.031 0.000 0.979 127 N HN 0.729 nan 8.380 nan 0.000 0.562 128 G N -0.093 108.637 108.800 -0.118 0.000 2.713 128 G HA2 -0.104 3.849 3.960 -0.011 0.000 0.215 128 G HA3 -0.104 3.849 3.960 -0.011 0.000 0.215 128 G C -0.971 173.869 174.900 -0.099 0.000 1.265 128 G CA -0.233 44.786 45.100 -0.135 0.000 1.204 128 G HN 0.734 nan 8.290 nan 0.000 0.545 129 L N 1.519 122.707 121.223 -0.060 0.000 2.410 129 L HA 0.693 5.026 4.340 -0.011 0.000 0.273 129 L C -0.082 176.785 176.870 -0.005 0.000 1.144 129 L CA 0.095 54.919 54.840 -0.027 0.000 0.863 129 L CB 0.636 42.721 42.059 0.044 0.000 1.140 129 L HN 0.463 nan 8.230 nan 0.000 0.463 130 K N 6.110 126.501 120.400 -0.016 0.000 2.502 130 K HA 0.393 4.706 4.320 -0.011 0.000 0.254 130 K C -1.086 175.503 176.600 -0.019 0.000 0.947 130 K CA -0.527 55.752 56.287 -0.014 0.000 0.834 130 K CB 1.291 33.779 32.500 -0.020 0.000 1.112 130 K HN 0.655 nan 8.250 nan 0.000 0.427 131 L N 5.396 126.609 121.223 -0.017 0.000 2.453 131 L HA 0.139 4.472 4.340 -0.011 0.000 0.272 131 L C 2.033 178.866 176.870 -0.062 0.000 1.182 131 L CA -0.070 54.751 54.840 -0.033 0.000 0.858 131 L CB 0.398 42.445 42.059 -0.020 0.000 1.120 131 L HN 0.609 nan 8.230 nan 0.000 0.474 132 I N 1.405 121.916 120.570 -0.099 0.000 2.264 132 I HA -0.306 3.858 4.170 -0.011 0.000 0.248 132 I C 2.511 178.547 176.117 -0.134 0.000 1.111 132 I CA 1.655 62.869 61.300 -0.143 0.000 1.382 132 I CB -0.108 37.752 38.000 -0.234 0.000 1.060 132 I HN 0.916 nan 8.210 nan 0.000 0.418 133 S N 0.384 116.022 115.700 -0.103 0.000 2.399 133 S HA -0.187 4.277 4.470 -0.011 0.000 0.231 133 S C 1.720 176.262 174.600 -0.097 0.000 1.022 133 S CA 1.061 59.201 58.200 -0.101 0.000 0.983 133 S CB -0.448 62.722 63.200 -0.049 0.000 0.803 133 S HN 0.516 nan 8.310 nan 0.000 0.480 134 E N 0.711 120.869 120.200 -0.071 0.000 2.152 134 E HA -0.008 4.335 4.350 -0.011 0.000 0.192 134 E C 2.081 178.639 176.600 -0.072 0.000 0.983 134 E CA 0.956 57.322 56.400 -0.058 0.000 0.818 134 E CB -0.249 29.430 29.700 -0.036 0.000 0.758 134 E HN 0.414 nan 8.360 nan 0.000 0.467 135 V N 1.508 121.371 119.914 -0.084 0.000 2.358 135 V HA -0.226 3.887 4.120 -0.011 0.000 0.246 135 V C 2.188 178.209 176.094 -0.122 0.000 1.047 135 V CA 1.381 63.632 62.300 -0.082 0.000 1.035 135 V CB -0.287 31.495 31.823 -0.069 0.000 0.658 135 V HN 0.239 nan 8.190 nan 0.000 0.452 136 I N 0.563 121.017 120.570 -0.194 0.000 2.202 136 I HA -0.122 4.041 4.170 -0.011 0.000 0.242 136 I C 2.658 178.641 176.117 -0.222 0.000 1.091 136 I CA 1.663 62.776 61.300 -0.311 0.000 1.368 136 I CB -1.054 36.583 38.000 -0.605 0.000 1.058 136 I HN 0.393 nan 8.210 nan 0.000 0.410 137 G N 0.444 109.146 108.800 -0.163 0.000 2.469 137 G HA2 -0.254 3.699 3.960 -0.011 0.000 0.219 137 G HA3 -0.254 3.699 3.960 -0.011 0.000 0.219 137 G C 1.544 176.407 174.900 -0.060 0.000 1.150 137 G CA 0.804 45.852 45.100 -0.088 0.000 0.763 137 G HN 0.424 nan 8.290 nan 0.000 0.561 138 E N -0.229 119.935 120.200 -0.061 0.000 2.152 138 E HA -0.006 4.337 4.350 -0.011 0.000 0.192 138 E C 2.745 179.321 176.600 -0.040 0.000 0.983 138 E CA 0.423 56.798 56.400 -0.043 0.000 0.818 138 E CB 0.009 29.686 29.700 -0.038 0.000 0.758 138 E HN 0.359 nan 8.360 nan 0.000 0.467 139 R N -0.201 120.270 120.500 -0.049 0.000 2.189 139 R HA 0.141 4.475 4.340 -0.011 0.000 0.203 139 R C 1.907 178.190 176.300 -0.028 0.000 1.012 139 R CA 0.428 56.505 56.100 -0.039 0.000 1.015 139 R CB 0.313 30.583 30.300 -0.050 0.000 0.938 139 R HN 0.147 nan 8.270 nan 0.000 0.472 140 L N -0.808 120.391 121.223 -0.041 0.000 2.638 140 L HA 0.298 4.631 4.340 -0.011 0.000 0.232 140 L C 0.769 177.638 176.870 -0.002 0.000 1.099 140 L CA 0.200 55.034 54.840 -0.011 0.000 0.883 140 L CB 0.465 42.525 42.059 0.000 0.000 1.136 140 L HN 0.344 nan 8.230 nan 0.000 0.492 141 G N 2.543 111.335 108.800 -0.013 0.000 2.272 141 G HA2 -0.263 3.690 3.960 -0.011 0.000 0.280 141 G HA3 -0.263 3.690 3.960 -0.011 0.000 0.280 141 G C 0.024 174.927 174.900 0.005 0.000 1.067 141 G CA 0.653 45.749 45.100 -0.007 0.000 0.902 141 G HN 0.478 nan 8.290 nan 0.000 0.500 142 I N -3.387 117.188 120.570 0.009 0.000 2.934 142 I HA 0.822 4.986 4.170 -0.011 0.000 0.306 142 I C -2.089 174.041 176.117 0.022 0.000 1.110 142 I CA -3.086 58.231 61.300 0.027 0.000 1.019 142 I CB 1.574 39.610 38.000 0.061 0.000 1.227 142 I HN -0.088 nan 8.210 nan 0.000 0.434 146 V N -0.187 119.752 119.914 0.042 0.000 3.040 146 V HA 0.979 5.092 4.120 -0.011 0.000 0.312 146 V C -1.245 174.885 176.094 0.060 0.000 1.115 146 V CA -0.733 61.597 62.300 0.051 0.000 0.998 146 V CB 1.790 33.633 31.823 0.032 0.000 1.042 146 V HN 0.881 nan 8.190 nan 0.000 0.433 150 A N 0.799 123.571 122.820 -0.081 0.000 2.655 150 A HA 0.497 4.811 4.320 -0.011 0.000 0.297 150 A C 0.101 177.618 177.584 -0.110 0.000 1.461 150 A CA -0.171 51.816 52.037 -0.083 0.000 1.146 150 A CB -0.595 18.375 19.000 -0.051 0.000 1.108 150 A HN 0.476 nan 8.150 nan 0.000 0.550 151 N N 2.860 121.447 118.700 -0.187 0.000 2.723 151 N HA 0.189 4.923 4.740 -0.011 0.000 0.290 151 N C -0.669 174.597 175.510 -0.406 0.000 1.882 151 N CA -0.204 52.693 53.050 -0.255 0.000 0.851 151 N CB 0.578 38.876 38.487 -0.316 0.000 1.234 151 N HN 0.619 nan 8.380 nan 0.000 0.491 152 I N 1.280 121.717 120.570 -0.222 0.000 2.828 152 I HA -0.151 4.012 4.170 -0.011 0.000 0.292 152 I C 1.793 177.809 176.117 -0.168 0.000 1.206 152 I CA -0.007 61.179 61.300 -0.190 0.000 1.420 152 I CB 0.707 38.660 38.000 -0.079 0.000 1.368 152 I HN 0.324 nan 8.210 nan 0.000 0.556 153 A N 5.069 127.780 122.820 -0.183 0.000 1.917 153 A HA -0.250 4.063 4.320 -0.011 0.000 0.219 153 A C 2.375 179.987 177.584 0.047 0.000 1.182 153 A CA 2.367 54.406 52.037 0.003 0.000 0.633 153 A CB -0.779 18.298 19.000 0.128 0.000 0.819 153 A HN 0.849 nan 8.150 nan 0.000 0.448 154 S N -0.516 115.205 115.700 0.035 0.000 2.423 154 S HA -0.154 4.309 4.470 -0.011 0.000 0.231 154 S C 1.617 176.249 174.600 0.053 0.000 1.014 154 S CA 1.404 59.641 58.200 0.061 0.000 0.965 154 S CB -0.354 62.893 63.200 0.079 0.000 0.785 154 S HN 0.698 nan 8.310 nan 0.000 0.495 155 E N 0.618 120.840 120.200 0.036 0.000 2.122 155 E HA 0.028 4.371 4.350 -0.011 0.000 0.190 155 E C 2.086 178.712 176.600 0.044 0.000 0.977 155 E CA 0.814 57.241 56.400 0.045 0.000 0.820 155 E CB -0.157 29.564 29.700 0.035 0.000 0.770 155 E HN 0.375 nan 8.360 nan 0.000 0.462 156 V N 1.593 121.537 119.914 0.050 0.000 2.343 156 V HA -0.273 3.840 4.120 -0.011 0.000 0.247 156 V C 2.361 178.444 176.094 -0.018 0.000 1.051 156 V CA 1.911 64.258 62.300 0.078 0.000 1.036 156 V CB -0.670 31.264 31.823 0.186 0.000 0.654 156 V HN 0.303 nan 8.190 nan 0.000 0.451 157 A N -0.486 122.277 122.820 -0.096 0.000 2.019 157 A HA -0.236 4.077 4.320 -0.011 0.000 0.219 157 A C 1.828 179.242 177.584 -0.283 0.000 1.164 157 A CA 1.928 53.750 52.037 -0.357 0.000 0.644 157 A CB -0.474 18.107 19.000 -0.698 0.000 0.805 157 A HN 0.538 nan 8.150 nan 0.000 0.449 158 D N -0.897 119.479 120.400 -0.038 0.000 2.340 158 D HA 0.127 4.761 4.640 -0.011 0.000 0.220 158 D C 0.228 176.575 176.300 0.077 0.000 1.039 158 D CA 0.384 54.449 54.000 0.108 0.000 0.866 158 D CB -0.102 40.782 40.800 0.141 0.000 0.913 158 D HN 0.595 nan 8.370 nan 0.000 0.523 159 E N -0.491 119.736 120.200 0.046 0.000 3.413 159 E HA -0.199 4.144 4.350 -0.011 0.000 0.300 159 E C -0.353 176.306 176.600 0.098 0.000 0.891 159 E CA 0.467 56.908 56.400 0.068 0.000 1.050 159 E CB -0.977 28.764 29.700 0.068 0.000 1.534 159 E HN 0.303 nan 8.360 nan 0.000 0.436 160 K N 0.553 121.010 120.400 0.095 0.000 2.368 160 K HA 0.139 4.452 4.320 -0.011 0.000 0.282 160 K C 0.203 176.882 176.600 0.131 0.000 1.035 160 K CA -0.379 55.979 56.287 0.118 0.000 0.973 160 K CB 0.298 32.855 32.500 0.095 0.000 0.957 160 K HN 0.026 nan 8.250 nan 0.000 0.474 161 F N 4.145 124.132 119.950 0.061 0.000 2.604 161 F HA -0.140 4.380 4.527 -0.012 0.000 0.390 161 F C 0.536 176.368 175.800 0.053 0.000 1.053 161 F CA 0.308 58.343 58.000 0.058 0.000 1.256 161 F CB 0.111 39.132 39.000 0.034 0.000 0.996 161 F HN 0.723 nan 8.300 nan 0.000 0.564 162 C N 3.764 122.460 119.300 -1.007 0.000 3.259 162 C HA 0.772 5.225 4.460 -0.011 0.000 0.344 162 C C -1.230 173.268 174.990 -0.819 0.000 1.401 162 C CA -1.013 57.612 59.018 -0.655 0.000 1.219 162 C CB 1.342 28.961 27.740 -0.202 0.000 1.521 162 C HN 0.881 nan 8.230 nan 0.000 0.455 163 E N -0.134 119.760 120.200 -0.510 0.000 2.393 163 E HA 0.812 5.155 4.350 -0.011 0.000 0.265 163 E C -0.912 175.409 176.600 -0.466 0.000 0.941 163 E CA -0.504 55.609 56.400 -0.477 0.000 0.801 163 E CB 2.263 31.813 29.700 -0.250 0.000 1.313 163 E HN 0.887 nan 8.360 nan 0.000 0.435 164 T N -0.317 113.970 114.554 -0.444 0.000 2.802 164 T HA 0.400 4.743 4.350 -0.011 0.000 0.311 164 T C -1.610 172.982 174.700 -0.180 0.000 1.405 164 T CA -0.506 61.411 62.100 -0.305 0.000 1.016 164 T CB 1.839 70.484 68.868 -0.372 0.000 1.352 164 T HN 0.385 nan 8.240 nan 0.000 0.498 165 T N 2.602 117.105 114.554 -0.086 0.000 2.807 165 T HA 0.648 4.992 4.350 -0.011 0.000 0.279 165 T C -0.506 174.185 174.700 -0.014 0.000 0.993 165 T CA -0.462 61.607 62.100 -0.052 0.000 0.970 165 T CB 0.657 69.496 68.868 -0.048 0.000 0.950 165 T HN 0.445 nan 8.240 nan 0.000 0.441 166 I N 2.333 122.898 120.570 -0.007 0.000 2.354 166 I HA 0.507 4.670 4.170 -0.011 0.000 0.292 166 I C 0.765 176.887 176.117 0.008 0.000 0.989 166 I CA -0.728 60.581 61.300 0.016 0.000 1.188 166 I CB 1.570 39.585 38.000 0.026 0.000 1.342 166 I HN 0.731 nan 8.210 nan 0.000 0.457 167 G N 4.811 113.618 108.800 0.011 0.000 2.335 167 G HA2 0.509 4.462 3.960 -0.011 0.000 0.316 167 G HA3 0.509 4.462 3.960 -0.011 0.000 0.316 167 G C -1.294 173.614 174.900 0.014 0.000 1.129 167 G CA -0.248 44.854 45.100 0.004 0.000 0.899 167 G HN 0.687 nan 8.290 nan 0.000 0.448 168 C N 3.265 122.573 119.300 0.013 0.000 2.989 168 C HA 0.456 4.909 4.460 -0.011 0.000 0.397 168 C C 1.036 176.035 174.990 0.015 0.000 1.022 168 C CA -0.865 58.164 59.018 0.018 0.000 1.232 168 C CB 0.829 28.584 27.740 0.025 0.000 1.638 168 C HN 0.924 nan 8.230 nan 0.000 0.534 169 K N 1.522 121.931 120.400 0.015 0.000 2.217 169 K HA -0.027 4.287 4.320 -0.011 0.000 0.202 169 K C 0.118 176.727 176.600 0.015 0.000 1.051 169 K CA 1.037 57.331 56.287 0.013 0.000 0.952 169 K CB 0.091 32.598 32.500 0.011 0.000 0.736 169 K HN 0.707 nan 8.250 nan 0.000 0.453 170 D N 0.167 120.578 120.400 0.018 0.000 2.317 170 D HA 0.100 4.733 4.640 -0.011 0.000 0.234 170 D C -2.020 174.292 176.300 0.021 0.000 1.112 170 D CA -2.417 51.594 54.000 0.019 0.000 0.840 170 D CB 1.613 42.426 40.800 0.021 0.000 1.078 170 D HN -0.230 nan 8.370 nan 0.000 0.486 171 P HA -0.159 nan 4.420 nan 0.000 0.215 171 P C 0.847 178.161 177.300 0.024 0.000 1.153 171 P CA 1.160 64.272 63.100 0.020 0.000 0.853 171 P CB 0.223 31.933 31.700 0.016 0.000 0.788 172 A N -0.554 122.280 122.820 0.023 0.000 1.898 172 A HA -0.240 4.074 4.320 -0.011 0.000 0.216 172 A C 2.415 180.021 177.584 0.037 0.000 1.181 172 A CA 1.841 53.894 52.037 0.026 0.000 0.620 172 A CB -1.387 17.624 19.000 0.019 0.000 0.819 172 A HN 0.131 nan 8.150 nan 0.000 0.442 173 Q N 0.059 119.881 119.800 0.037 0.000 2.050 173 Q HA -0.044 4.289 4.340 -0.011 0.000 0.202 173 Q C 1.964 177.996 176.000 0.054 0.000 0.980 173 Q CA 2.403 58.235 55.803 0.048 0.000 0.840 173 Q CB -1.096 27.667 28.738 0.041 0.000 0.898 173 Q HN 0.459 nan 8.270 nan 0.000 0.424 174 G N -0.016 108.810 108.800 0.043 0.000 2.476 174 G HA2 -0.373 3.580 3.960 -0.011 0.000 0.218 174 G HA3 -0.373 3.580 3.960 -0.011 0.000 0.218 174 G C 1.409 176.339 174.900 0.050 0.000 1.164 174 G CA 1.110 46.234 45.100 0.041 0.000 0.768 174 G HN 0.473 nan 8.290 nan 0.000 0.560 175 Q N -0.190 119.640 119.800 0.050 0.000 2.119 175 Q HA -0.000 4.333 4.340 -0.011 0.000 0.201 175 Q C 2.333 178.385 176.000 0.088 0.000 0.972 175 Q CA 1.126 56.964 55.803 0.057 0.000 0.847 175 Q CB -0.506 28.258 28.738 0.043 0.000 0.903 175 Q HN 0.391 nan 8.270 nan 0.000 0.433 176 L N -0.388 120.895 121.223 0.100 0.000 2.046 176 L HA -0.074 4.260 4.340 -0.011 0.000 0.208 176 L C 1.968 178.967 176.870 0.216 0.000 1.077 176 L CA 1.657 56.602 54.840 0.176 0.000 0.747 176 L CB -0.525 41.630 42.059 0.160 0.000 0.896 176 L HN 0.368 nan 8.230 nan 0.000 0.432 177 L N -0.531 120.763 121.223 0.120 0.000 2.131 177 L HA -0.226 4.108 4.340 -0.011 0.000 0.210 177 L C 2.617 179.525 176.870 0.063 0.000 1.092 177 L CA 1.558 56.437 54.840 0.065 0.000 0.759 177 L CB -0.603 41.482 42.059 0.044 0.000 0.903 177 L HN 0.332 nan 8.230 nan 0.000 0.435 178 K N 0.593 121.042 120.400 0.081 0.000 2.057 178 K HA -0.189 4.124 4.320 -0.011 0.000 0.206 178 K C 1.890 178.552 176.600 0.104 0.000 1.050 178 K CA 1.444 57.778 56.287 0.078 0.000 0.935 178 K CB 0.051 32.590 32.500 0.065 0.000 0.715 178 K HN 0.326 nan 8.250 nan 0.000 0.439 179 E N 0.678 120.967 120.200 0.149 0.000 2.153 179 E HA -0.160 4.183 4.350 -0.011 0.000 0.194 179 E C 0.894 177.636 176.600 0.236 0.000 0.988 179 E CA 0.293 56.819 56.400 0.210 0.000 0.811 179 E CB -0.098 29.755 29.700 0.256 0.000 0.746 179 E HN 0.162 nan 8.360 nan 0.000 0.466 183 T N -1.035 113.628 114.554 0.181 0.000 2.778 183 T HA 0.612 4.955 4.350 -0.011 0.000 0.293 183 T C -2.439 172.343 174.700 0.136 0.000 1.144 183 T CA -1.391 60.787 62.100 0.130 0.000 1.010 183 T CB 1.483 70.415 68.868 0.107 0.000 1.325 183 T HN 0.372 nan 8.240 nan 0.000 0.515 184 P HA 0.137 nan 4.420 nan 0.000 0.225 184 P C 0.353 177.777 177.300 0.207 0.000 1.148 184 P CA 0.883 64.070 63.100 0.146 0.000 0.779 184 P CB -0.135 31.636 31.700 0.117 0.000 0.780 185 N N -2.420 116.385 118.700 0.176 0.000 2.238 185 N HA 0.188 4.921 4.740 -0.011 0.000 0.235 185 N C -0.771 174.752 175.510 0.022 0.000 1.209 185 N CA -0.202 52.942 53.050 0.156 0.000 0.879 185 N CB 0.292 38.880 38.487 0.169 0.000 1.136 185 N HN -0.028 nan 8.380 nan 0.000 0.517 186 F N 1.764 121.641 119.950 -0.121 0.000 2.949 186 F HA 0.405 4.925 4.527 -0.011 0.000 0.376 186 F C -0.928 174.813 175.800 -0.099 0.000 1.205 186 F CA -0.771 57.146 58.000 -0.138 0.000 1.155 186 F CB 0.468 39.439 39.000 -0.049 0.000 1.495 186 F HN -0.257 nan 8.300 nan 0.000 0.551 187 R N 5.782 126.067 120.500 -0.358 0.000 2.349 187 R HA 0.596 4.929 4.340 -0.011 0.000 0.299 187 R C -0.726 175.413 176.300 -0.268 0.000 1.027 187 R CA -0.573 55.411 56.100 -0.193 0.000 0.958 187 R CB 1.847 32.105 30.300 -0.072 0.000 1.047 187 R HN 0.593 nan 8.270 nan 0.000 0.468 188 I N 1.178 121.667 120.570 -0.134 0.000 2.474 188 I HA 0.270 4.433 4.170 -0.011 0.000 0.294 188 I C 0.009 176.094 176.117 -0.052 0.000 1.005 188 I CA -0.579 60.650 61.300 -0.119 0.000 1.113 188 I CB 2.412 40.379 38.000 -0.056 0.000 1.289 188 I HN 0.325 nan 8.210 nan 0.000 0.436 189 T N 5.040 119.563 114.554 -0.053 0.000 2.812 189 T HA 0.420 4.764 4.350 -0.011 0.000 0.282 189 T C -0.339 174.351 174.700 -0.016 0.000 0.990 189 T CA -0.407 61.680 62.100 -0.023 0.000 0.960 189 T CB 1.735 70.589 68.868 -0.023 0.000 0.948 189 T HN 0.159 nan 8.240 nan 0.000 0.438 190 V N 4.911 124.824 119.914 -0.002 0.000 2.439 190 V HA 0.640 4.753 4.120 -0.011 0.000 0.282 190 V C 0.267 176.362 176.094 0.002 0.000 1.039 190 V CA -0.560 61.743 62.300 0.004 0.000 0.913 190 V CB 1.211 33.043 31.823 0.015 0.000 0.983 190 V HN 0.772 nan 8.190 nan 0.000 0.460 191 V N 2.715 122.628 119.914 -0.002 0.000 3.001 191 V HA 0.531 4.645 4.120 -0.011 0.000 0.314 191 V C 0.251 176.345 176.094 -0.001 0.000 1.099 191 V CA -0.661 61.636 62.300 -0.004 0.000 0.989 191 V CB 1.984 33.797 31.823 -0.016 0.000 1.040 191 V HN 0.718 nan 8.190 nan 0.000 0.434 192 Q N -0.295 119.506 119.800 0.001 0.000 2.402 192 Q HA 0.126 4.459 4.340 -0.011 0.000 0.206 192 Q C -0.089 175.912 176.000 0.001 0.000 0.919 192 Q CA 0.470 56.275 55.803 0.004 0.000 0.923 192 Q CB 0.323 29.065 28.738 0.007 0.000 1.048 192 Q HN 0.888 nan 8.270 nan 0.000 0.515 193 E N 1.135 121.331 120.200 -0.006 0.000 2.467 193 E HA 0.005 4.348 4.350 -0.011 0.000 0.321 193 E C 0.887 177.476 176.600 -0.018 0.000 1.388 193 E CA -0.046 56.349 56.400 -0.009 0.000 1.508 193 E CB -0.075 29.617 29.700 -0.014 0.000 1.250 193 E HN 0.003 nan 8.360 nan 0.000 0.500 194 V N 1.043 120.953 119.914 -0.008 0.000 2.233 194 V HA -0.385 3.728 4.120 -0.011 0.000 0.252 194 V C 1.387 177.476 176.094 -0.010 0.000 1.063 194 V CA 2.257 64.552 62.300 -0.007 0.000 1.032 194 V CB -0.286 31.538 31.823 0.002 0.000 0.645 194 V HN 0.462 nan 8.190 nan 0.000 0.446 195 D N -0.249 120.152 120.400 0.001 0.000 2.133 195 D HA -0.150 4.483 4.640 -0.011 0.000 0.195 195 D C 2.282 178.589 176.300 0.011 0.000 0.997 195 D CA 1.995 56.003 54.000 0.013 0.000 0.840 195 D CB -0.582 40.236 40.800 0.029 0.000 0.947 195 D HN 0.478 nan 8.370 nan 0.000 0.452 196 T N 0.210 114.756 114.554 -0.013 0.000 2.777 196 T HA -0.075 4.268 4.350 -0.011 0.000 0.266 196 T C 2.262 176.872 174.700 -0.149 0.000 1.040 196 T CA 0.668 62.726 62.100 -0.071 0.000 1.141 196 T CB -0.399 68.393 68.868 -0.127 0.000 0.868 196 T HN -0.028 nan 8.240 nan 0.000 0.444 197 V N 1.439 121.280 119.914 -0.122 0.000 2.332 197 V HA -0.208 3.905 4.120 -0.011 0.000 0.248 197 V C 2.548 178.604 176.094 -0.063 0.000 1.055 197 V CA 1.979 64.213 62.300 -0.110 0.000 1.038 197 V CB -0.542 31.242 31.823 -0.065 0.000 0.651 197 V HN 0.541 nan 8.190 nan 0.000 0.450 198 E N -0.410 119.770 120.200 -0.033 0.000 2.047 198 E HA -0.231 4.112 4.350 -0.011 0.000 0.191 198 E C 2.134 178.728 176.600 -0.011 0.000 0.987 198 E CA 1.356 57.747 56.400 -0.015 0.000 0.799 198 E CB -0.134 29.560 29.700 -0.010 0.000 0.752 198 E HN 0.466 nan 8.360 nan 0.000 0.449 199 I N 0.642 121.219 120.570 0.011 0.000 2.361 199 I HA -0.263 3.901 4.170 -0.011 0.000 0.251 199 I C 2.023 178.165 176.117 0.042 0.000 1.133 199 I CA 0.854 62.182 61.300 0.047 0.000 1.413 199 I CB -0.359 37.729 38.000 0.145 0.000 1.073 199 I HN 0.328 nan 8.210 nan 0.000 0.424 200 C N 0.470 119.778 119.300 0.013 0.000 2.413 200 C HA -0.140 4.313 4.460 -0.011 0.000 0.276 200 C C 2.901 177.901 174.990 0.016 0.000 1.236 200 C CA 1.145 60.181 59.018 0.029 0.000 1.735 200 C CB -1.984 25.706 27.740 -0.083 0.000 2.031 200 C HN 0.677 nan 8.230 nan 0.000 0.474 201 G N -0.005 108.789 108.800 -0.011 0.000 2.442 201 G HA2 -0.062 3.892 3.960 -0.011 0.000 0.219 201 G HA3 -0.062 3.892 3.960 -0.011 0.000 0.219 201 G C 1.843 176.724 174.900 -0.032 0.000 1.141 201 G CA 1.144 46.234 45.100 -0.017 0.000 0.763 201 G HN 0.641 nan 8.290 nan 0.000 0.554 202 A N 0.656 123.449 122.820 -0.045 0.000 1.855 202 A HA 0.135 4.449 4.320 -0.011 0.000 0.215 202 A C 2.430 179.941 177.584 -0.122 0.000 1.191 202 A CA 1.256 53.243 52.037 -0.083 0.000 0.613 202 A CB -0.447 18.492 19.000 -0.102 0.000 0.829 202 A HN 0.330 nan 8.150 nan 0.000 0.442 203 L N -0.138 121.010 121.223 -0.126 0.000 2.141 203 L HA -0.201 4.132 4.340 -0.011 0.000 0.209 203 L C 2.513 179.344 176.870 -0.065 0.000 1.094 203 L CA 1.770 56.498 54.840 -0.186 0.000 0.763 203 L CB -0.579 41.411 42.059 -0.115 0.000 0.908 203 L HN 0.562 nan 8.230 nan 0.000 0.437 204 K N -0.358 120.045 120.400 0.005 0.000 2.211 204 K HA -0.167 4.146 4.320 -0.011 0.000 0.204 204 K C 1.582 178.173 176.600 -0.014 0.000 1.047 204 K CA 1.525 57.831 56.287 0.031 0.000 0.935 204 K CB -0.447 32.072 32.500 0.031 0.000 0.728 204 K HN 0.183 nan 8.250 nan 0.000 0.452 205 N N 0.546 119.213 118.700 -0.055 0.000 2.331 205 N HA -0.058 4.676 4.740 -0.011 0.000 0.180 205 N C 1.610 177.064 175.510 -0.093 0.000 1.019 205 N CA 1.190 54.195 53.050 -0.076 0.000 0.881 205 N CB -0.109 38.333 38.487 -0.077 0.000 0.972 205 N HN 0.114 nan 8.380 nan 0.000 0.435 206 V N 0.704 120.557 119.914 -0.101 0.000 2.307 206 V HA -0.145 3.968 4.120 -0.011 0.000 0.245 206 V C 2.413 178.501 176.094 -0.009 0.000 1.045 206 V CA 1.132 63.380 62.300 -0.087 0.000 1.024 206 V CB -0.579 31.127 31.823 -0.194 0.000 0.651 206 V HN 0.035 nan 8.190 nan 0.000 0.449 207 V N 0.635 120.592 119.914 0.072 0.000 2.407 207 V HA -0.245 3.869 4.120 -0.011 0.000 0.248 207 V C 2.703 178.770 176.094 -0.044 0.000 1.055 207 V CA 1.926 64.286 62.300 0.100 0.000 1.049 207 V CB -1.295 30.618 31.823 0.149 0.000 0.662 207 V HN 0.547 nan 8.190 nan 0.000 0.455 208 A N -0.235 122.536 122.820 -0.082 0.000 1.969 208 A HA -0.117 4.196 4.320 -0.011 0.000 0.218 208 A C 2.405 179.833 177.584 -0.259 0.000 1.169 208 A CA 1.789 53.741 52.037 -0.142 0.000 0.635 208 A CB -0.570 18.364 19.000 -0.110 0.000 0.810 208 A HN 0.333 nan 8.150 nan 0.000 0.445 209 V N -0.092 119.632 119.914 -0.317 0.000 2.295 209 V HA -0.197 3.916 4.120 -0.011 0.000 0.246 209 V C 2.805 178.295 176.094 -1.006 0.000 1.049 209 V CA 2.062 64.011 62.300 -0.584 0.000 1.024 209 V CB -1.334 30.180 31.823 -0.514 0.000 0.648 209 V HN 0.604 nan 8.190 nan 0.000 0.447 210 G N -0.795 107.559 108.800 -0.743 0.000 2.448 210 G HA2 -0.149 3.804 3.960 -0.011 0.000 0.219 210 G HA3 -0.149 3.804 3.960 -0.011 0.000 0.219 210 G C 1.667 176.156 174.900 -0.686 0.000 1.127 210 G CA 0.963 45.500 45.100 -0.939 0.000 0.766 210 G HN 0.616 nan 8.290 nan 0.000 0.552 211 A N 0.705 123.294 122.820 -0.385 0.000 1.970 211 A HA 0.279 4.592 4.320 -0.011 0.000 0.216 211 A C 2.635 180.078 177.584 -0.234 0.000 1.170 211 A CA 1.720 53.609 52.037 -0.247 0.000 0.645 211 A CB -0.712 18.164 19.000 -0.206 0.000 0.816 211 A HN 0.426 nan 8.150 nan 0.000 0.447 212 G N -1.004 107.617 108.800 -0.298 0.000 2.408 212 G HA2 -0.147 3.806 3.960 -0.011 0.000 0.217 212 G HA3 -0.147 3.806 3.960 -0.011 0.000 0.217 212 G C 1.465 176.345 174.900 -0.033 0.000 1.150 212 G CA 0.867 45.861 45.100 -0.177 0.000 0.776 212 G HN 0.510 nan 8.290 nan 0.000 0.542 213 F N 0.693 120.498 119.950 -0.242 0.000 2.046 213 F HA -0.197 4.324 4.527 -0.012 0.000 0.297 213 F C 3.102 178.849 175.800 -0.090 0.000 1.123 213 F CA 0.816 58.682 58.000 -0.222 0.000 1.199 213 F CB -0.441 38.234 39.000 -0.542 0.000 0.972 213 F HN 0.150 nan 8.300 nan 0.000 0.474 214 C N 0.061 119.413 119.300 0.086 0.000 2.411 214 C HA -0.197 4.257 4.460 -0.011 0.000 0.279 214 C C 2.303 177.464 174.990 0.285 0.000 1.288 214 C CA 0.724 59.902 59.018 0.267 0.000 1.764 214 C CB -1.046 26.763 27.740 0.116 0.000 1.974 214 C HN 0.476 nan 8.230 nan 0.000 0.498 215 D N 0.676 121.145 120.400 0.114 0.000 2.097 215 D HA -0.051 4.582 4.640 -0.011 0.000 0.195 215 D C 2.389 178.732 176.300 0.071 0.000 0.989 215 D CA 1.838 55.879 54.000 0.069 0.000 0.827 215 D CB -0.818 39.982 40.800 0.000 0.000 0.966 215 D HN 0.541 nan 8.370 nan 0.000 0.456 216 G N 0.280 109.134 108.800 0.090 0.000 2.470 216 G HA2 -0.155 3.798 3.960 -0.011 0.000 0.220 216 G HA3 -0.155 3.798 3.960 -0.011 0.000 0.220 216 G C 1.582 176.509 174.900 0.046 0.000 1.121 216 G CA 0.134 45.277 45.100 0.071 0.000 0.766 216 G HN 0.266 nan 8.290 nan 0.000 0.553 217 L N -0.118 121.158 121.223 0.089 0.000 2.554 217 L HA 0.267 4.600 4.340 -0.011 0.000 0.226 217 L C 2.004 178.740 176.870 -0.223 0.000 1.137 217 L CA 0.537 55.389 54.840 0.020 0.000 0.863 217 L CB 0.190 42.395 42.059 0.244 0.000 0.985 217 L HN 0.362 nan 8.230 nan 0.000 0.451 218 G N -0.799 107.903 108.800 -0.163 0.000 2.159 218 G HA2 -0.256 3.697 3.960 -0.011 0.000 0.227 218 G HA3 -0.256 3.697 3.960 -0.011 0.000 0.227 218 G C 0.131 174.852 174.900 -0.298 0.000 0.986 218 G CA -0.566 44.389 45.100 -0.243 0.000 0.651 218 G HN 0.141 nan 8.290 nan 0.000 0.523 219 F N 0.595 120.553 119.950 0.013 0.000 2.378 219 F HA 0.604 5.125 4.527 -0.010 0.000 0.319 219 F C 1.547 177.352 175.800 0.007 0.000 1.155 219 F CA 0.627 58.635 58.000 0.014 0.000 1.157 219 F CB 0.904 39.916 39.000 0.022 0.000 1.252 219 F HN 0.152 nan 8.300 nan 0.000 0.550 220 G N -0.192 108.748 108.800 0.235 0.000 3.019 220 G HA2 0.124 4.078 3.960 -0.011 0.000 0.152 220 G HA3 0.124 4.078 3.960 -0.011 0.000 0.152 220 G C 0.206 175.178 174.900 0.119 0.000 1.320 220 G CA -0.284 44.898 45.100 0.137 0.000 1.013 220 G HN 0.514 nan 8.290 nan 0.000 0.593 221 D N 0.145 120.620 120.400 0.125 0.000 2.194 221 D HA -0.070 4.563 4.640 -0.011 0.000 0.204 221 D C 2.087 178.452 176.300 0.109 0.000 0.964 221 D CA 0.515 54.604 54.000 0.148 0.000 0.846 221 D CB 0.061 40.967 40.800 0.176 0.000 0.962 221 D HN 0.112 nan 8.370 nan 0.000 0.490 222 N N 0.451 119.204 118.700 0.087 0.000 2.166 222 N HA -0.086 4.647 4.740 -0.011 0.000 0.186 222 N C 1.773 177.302 175.510 0.032 0.000 1.019 222 N CA 1.006 54.091 53.050 0.058 0.000 0.856 222 N CB -0.425 38.094 38.487 0.054 0.000 0.993 222 N HN 0.136 nan 8.380 nan 0.000 0.426 223 T N 0.765 115.340 114.554 0.034 0.000 2.770 223 T HA -0.074 4.269 4.350 -0.011 0.000 0.263 223 T C 1.888 176.569 174.700 -0.032 0.000 1.039 223 T CA 0.964 63.042 62.100 -0.035 0.000 1.142 223 T CB 0.031 68.856 68.868 -0.073 0.000 0.868 223 T HN 0.270 nan 8.240 nan 0.000 0.435 224 K N 1.190 121.583 120.400 -0.010 0.000 2.057 224 K HA -0.019 4.294 4.320 -0.011 0.000 0.207 224 K C 2.423 179.017 176.600 -0.011 0.000 1.049 224 K CA 1.199 57.453 56.287 -0.056 0.000 0.931 224 K CB -0.303 32.097 32.500 -0.167 0.000 0.714 224 K HN 0.270 nan 8.250 nan 0.000 0.440 225 A N 0.652 123.496 122.820 0.040 0.000 2.019 225 A HA -0.062 4.251 4.320 -0.011 0.000 0.219 225 A C 2.192 179.782 177.584 0.010 0.000 1.164 225 A CA 1.697 53.767 52.037 0.056 0.000 0.644 225 A CB -0.549 18.492 19.000 0.069 0.000 0.805 225 A HN 0.478 nan 8.150 nan 0.000 0.449 226 A N -0.803 122.008 122.820 -0.016 0.000 1.970 226 A HA 0.154 4.467 4.320 -0.011 0.000 0.216 226 A C 2.150 179.698 177.584 -0.061 0.000 1.170 226 A CA 1.317 53.324 52.037 -0.050 0.000 0.645 226 A CB -0.623 18.337 19.000 -0.067 0.000 0.816 226 A HN 0.297 nan 8.150 nan 0.000 0.447 227 V N 0.538 120.433 119.914 -0.031 0.000 2.295 227 V HA -0.265 3.849 4.120 -0.011 0.000 0.246 227 V C 2.423 178.514 176.094 -0.005 0.000 1.049 227 V CA 2.022 64.323 62.300 0.003 0.000 1.024 227 V CB -0.636 31.206 31.823 0.032 0.000 0.648 227 V HN 0.572 nan 8.190 nan 0.000 0.447 228 I N -0.447 120.122 120.570 -0.001 0.000 2.179 228 I HA -0.280 3.883 4.170 -0.011 0.000 0.242 228 I C 2.749 178.868 176.117 0.003 0.000 1.088 228 I CA 1.828 63.140 61.300 0.020 0.000 1.357 228 I CB -0.490 37.537 38.000 0.046 0.000 1.051 228 I HN 0.239 nan 8.210 nan 0.000 0.409 229 R N 1.272 121.756 120.500 -0.026 0.000 2.073 229 R HA -0.150 4.183 4.340 -0.011 0.000 0.234 229 R C 2.353 178.584 176.300 -0.114 0.000 1.134 229 R CA 1.478 57.546 56.100 -0.054 0.000 0.952 229 R CB -0.175 30.086 30.300 -0.065 0.000 0.850 229 R HN 0.315 nan 8.270 nan 0.000 0.433 230 L N -0.674 120.435 121.223 -0.190 0.000 2.217 230 L HA -0.011 4.323 4.340 -0.011 0.000 0.211 230 L C 2.488 179.215 176.870 -0.239 0.000 1.107 230 L CA 1.063 55.679 54.840 -0.374 0.000 0.783 230 L CB -0.476 41.221 42.059 -0.603 0.000 0.919 230 L HN 0.421 nan 8.230 nan 0.000 0.442 231 G N 0.156 108.897 108.800 -0.098 0.000 2.403 231 G HA2 -0.132 3.821 3.960 -0.011 0.000 0.216 231 G HA3 -0.132 3.821 3.960 -0.011 0.000 0.216 231 G C 0.815 175.740 174.900 0.041 0.000 1.154 231 G CA -0.005 45.096 45.100 0.003 0.000 0.784 231 G HN 0.084 nan 8.290 nan 0.000 0.538 237 A N 0.988 123.877 122.820 0.115 0.000 1.902 237 A HA -0.196 4.117 4.320 -0.011 0.000 0.217 237 A C 2.047 179.882 177.584 0.418 0.000 1.181 237 A CA 1.996 54.163 52.037 0.216 0.000 0.623 237 A CB -0.784 18.313 19.000 0.161 0.000 0.818 237 A HN 0.493 nan 8.150 nan 0.000 0.443 238 F N 0.773 121.039 119.950 0.526 0.000 2.146 238 F HA -0.010 4.511 4.527 -0.011 0.000 0.298 238 F C 2.480 178.503 175.800 0.371 0.000 1.096 238 F CA 1.203 59.481 58.000 0.463 0.000 1.275 238 F CB -0.221 38.992 39.000 0.354 0.000 1.008 238 F HN 0.247 nan 8.300 nan 0.000 0.480 239 A N 0.365 123.480 122.820 0.491 0.000 1.898 239 A HA -0.179 4.134 4.320 -0.011 0.000 0.216 239 A C 2.218 179.909 177.584 0.179 0.000 1.181 239 A CA 1.671 53.945 52.037 0.395 0.000 0.620 239 A CB -0.634 18.707 19.000 0.567 0.000 0.819 239 A HN 0.431 nan 8.150 nan 0.000 0.442 240 K N -0.438 120.041 120.400 0.132 0.000 2.147 240 K HA -0.028 4.285 4.320 -0.011 0.000 0.205 240 K C 1.812 178.361 176.600 -0.086 0.000 1.049 240 K CA 1.171 57.482 56.287 0.039 0.000 0.936 240 K CB -0.306 32.215 32.500 0.034 0.000 0.722 240 K HN 0.465 nan 8.250 nan 0.000 0.446 241 L N -0.785 120.315 121.223 -0.204 0.000 2.068 241 L HA -0.076 4.257 4.340 -0.011 0.000 0.204 241 L C 1.847 178.282 176.870 -0.726 0.000 1.076 241 L CA 1.300 55.828 54.840 -0.521 0.000 0.753 241 L CB -0.132 41.461 42.059 -0.777 0.000 0.910 241 L HN 0.104 nan 8.230 nan 0.000 0.439 242 F N -1.484 118.261 119.950 -0.341 0.000 2.714 242 F HA 0.100 4.621 4.527 -0.010 0.000 0.294 242 F C 1.286 177.020 175.800 -0.110 0.000 1.120 242 F CA -0.571 57.254 58.000 -0.293 0.000 1.398 242 F CB -0.072 38.593 39.000 -0.557 0.000 1.120 242 F HN -0.011 nan 8.300 nan 0.000 0.589 243 C N 1.848 121.192 119.300 0.073 0.000 2.514 243 C HA 0.417 4.870 4.460 -0.011 0.000 0.392 243 C C 0.939 175.951 174.990 0.037 0.000 1.294 243 C CA -1.247 57.824 59.018 0.088 0.000 1.957 243 C CB -0.357 27.453 27.740 0.117 0.000 2.541 243 C HN 0.408 nan 8.230 nan 0.000 0.569 244 S N 3.122 118.843 115.700 0.034 0.000 2.565 244 S HA 0.679 5.143 4.470 -0.011 0.000 0.276 244 S C 0.304 174.914 174.600 0.017 0.000 1.326 244 S CA 0.304 58.513 58.200 0.014 0.000 1.045 244 S CB 0.753 63.960 63.200 0.012 0.000 0.918 244 S HN 2.074 nan 8.310 nan 0.000 0.505 245 G N 2.197 111.002 108.800 0.008 0.000 2.728 245 G HA2 -0.057 3.896 3.960 -0.011 0.000 0.294 245 G HA3 -0.057 3.896 3.960 -0.011 0.000 0.294 245 G C -3.093 171.819 174.900 0.019 0.000 1.342 245 G CA -0.955 44.152 45.100 0.012 0.000 0.866 245 G HN 0.809 nan 8.290 nan 0.000 0.534 246 P HA 0.437 nan 4.420 nan 0.000 0.267 246 P C -0.365 176.966 177.300 0.051 0.000 1.209 246 P CA -0.170 62.948 63.100 0.031 0.000 0.763 246 P CB 1.097 32.812 31.700 0.026 0.000 0.816 247 V N 3.544 123.501 119.914 0.071 0.000 2.443 247 V HA 0.346 4.459 4.120 -0.011 0.000 0.293 247 V C -0.267 175.916 176.094 0.149 0.000 1.021 247 V CA -0.419 61.956 62.300 0.124 0.000 0.848 247 V CB 1.857 33.776 31.823 0.161 0.000 0.998 247 V HN 0.580 nan 8.190 nan 0.000 0.424 248 S N 2.494 118.297 115.700 0.172 0.000 2.503 248 S HA 0.425 4.888 4.470 -0.011 0.000 0.301 248 S C 1.036 175.818 174.600 0.303 0.000 1.087 248 S CA -0.585 57.720 58.200 0.176 0.000 1.042 248 S CB 1.792 65.058 63.200 0.110 0.000 1.043 248 S HN 0.558 nan 8.310 nan 0.000 0.489 249 S N 2.170 118.014 115.700 0.239 0.000 2.380 249 S HA -0.232 4.231 4.470 -0.011 0.000 0.229 249 S C 2.272 177.080 174.600 0.346 0.000 1.043 249 S CA 1.593 59.952 58.200 0.264 0.000 1.038 249 S CB -0.858 62.401 63.200 0.097 0.000 0.872 249 S HN 0.962 nan 8.310 nan 0.000 0.456 250 A N 1.315 124.255 122.820 0.201 0.000 1.958 250 A HA -0.207 4.107 4.320 -0.011 0.000 0.221 250 A C 2.288 179.950 177.584 0.130 0.000 1.178 250 A CA 2.254 54.376 52.037 0.141 0.000 0.642 250 A CB -1.486 17.566 19.000 0.088 0.000 0.816 250 A HN 0.524 nan 8.150 nan 0.000 0.453 251 T N -0.801 113.820 114.554 0.112 0.000 2.929 251 T HA -0.081 4.263 4.350 -0.011 0.000 0.271 251 T C 1.051 175.666 174.700 -0.141 0.000 1.085 251 T CA 1.265 63.335 62.100 -0.051 0.000 1.125 251 T CB -0.430 68.336 68.868 -0.169 0.000 0.874 251 T HN 0.466 nan 8.240 nan 0.000 0.494 252 F N 0.518 120.497 119.950 0.049 0.000 2.811 252 F HA 0.318 4.839 4.527 -0.010 0.000 0.301 252 F C 1.583 177.408 175.800 0.042 0.000 1.151 252 F CA 0.144 58.175 58.000 0.053 0.000 1.412 252 F CB -0.337 38.703 39.000 0.067 0.000 1.113 252 F HN 0.116 nan 8.300 nan 0.000 0.579 253 L N -0.780 120.538 121.223 0.158 0.000 2.607 253 L HA 0.125 4.458 4.340 -0.011 0.000 0.228 253 L C 0.803 177.705 176.870 0.053 0.000 1.123 253 L CA 0.153 55.055 54.840 0.104 0.000 0.890 253 L CB -0.244 41.870 42.059 0.093 0.000 1.103 253 L HN -0.044 nan 8.230 nan 0.000 0.468 254 E N -0.248 119.965 120.200 0.023 0.000 2.351 254 E HA 0.057 4.400 4.350 -0.011 0.000 0.255 254 E C 0.946 177.540 176.600 -0.010 0.000 1.188 254 E CA -0.037 56.359 56.400 -0.007 0.000 0.940 254 E CB 1.288 30.965 29.700 -0.038 0.000 1.094 254 E HN -0.180 nan 8.360 nan 0.000 0.474 255 S N 0.387 116.071 115.700 -0.028 0.000 2.383 255 S HA -0.172 4.292 4.470 -0.011 0.000 0.229 255 S C 2.065 176.646 174.600 -0.031 0.000 1.030 255 S CA 1.732 59.911 58.200 -0.035 0.000 1.002 255 S CB -0.477 62.678 63.200 -0.074 0.000 0.829 255 S HN 0.676 nan 8.310 nan 0.000 0.467 256 C N 0.521 119.795 119.300 -0.044 0.000 2.401 256 C HA 0.210 4.663 4.460 -0.011 0.000 0.286 256 C C 2.190 177.164 174.990 -0.027 0.000 1.332 256 C CA 0.292 59.283 59.018 -0.044 0.000 1.795 256 C CB -1.915 25.784 27.740 -0.068 0.000 1.922 256 C HN 0.557 nan 8.230 nan 0.000 0.520 257 G N -0.127 108.668 108.800 -0.010 0.000 2.766 257 G HA2 0.230 4.183 3.960 -0.011 0.000 0.206 257 G HA3 0.230 4.183 3.960 -0.011 0.000 0.206 257 G C 1.352 176.317 174.900 0.109 0.000 2.072 257 G CA 0.635 45.779 45.100 0.072 0.000 0.798 257 G HN 0.385 nan 8.290 nan 0.000 0.703 258 V N 1.600 121.590 119.914 0.127 0.000 2.317 258 V HA -0.178 3.935 4.120 -0.011 0.000 0.251 258 V C 3.093 179.230 176.094 0.071 0.000 1.065 258 V CA 3.210 65.573 62.300 0.105 0.000 1.049 258 V CB -0.770 31.110 31.823 0.097 0.000 0.651 258 V HN 0.542 nan 8.190 nan 0.000 0.450 259 A N -0.902 121.947 122.820 0.048 0.000 1.897 259 A HA -0.201 4.113 4.320 -0.011 0.000 0.215 259 A C 2.091 179.688 177.584 0.021 0.000 1.181 259 A CA 1.730 53.785 52.037 0.030 0.000 0.620 259 A CB -0.805 18.201 19.000 0.010 0.000 0.821 259 A HN 0.642 nan 8.150 nan 0.000 0.443 260 D N 0.037 120.443 120.400 0.010 0.000 2.117 260 D HA -0.122 4.511 4.640 -0.011 0.000 0.197 260 D C 1.892 178.202 176.300 0.017 0.000 0.987 260 D CA 0.941 54.937 54.000 -0.006 0.000 0.829 260 D CB -0.264 40.523 40.800 -0.020 0.000 0.961 260 D HN 0.398 nan 8.370 nan 0.000 0.460 261 L N 0.102 121.352 121.223 0.046 0.000 1.990 261 L HA -0.227 4.106 4.340 -0.011 0.000 0.213 261 L C 2.643 179.555 176.870 0.071 0.000 1.072 261 L CA 1.057 55.933 54.840 0.060 0.000 0.755 261 L CB -0.341 41.770 42.059 0.086 0.000 0.889 261 L HN 0.122 nan 8.230 nan 0.000 0.432 262 I N -1.199 119.427 120.570 0.094 0.000 2.179 262 I HA -0.320 3.843 4.170 -0.011 0.000 0.242 262 I C 2.624 178.854 176.117 0.188 0.000 1.088 262 I CA 1.806 63.201 61.300 0.159 0.000 1.357 262 I CB -0.395 37.672 38.000 0.112 0.000 1.051 262 I HN 0.249 nan 8.210 nan 0.000 0.409 263 T N -0.521 114.088 114.554 0.091 0.000 2.857 263 T HA -0.123 4.220 4.350 -0.011 0.000 0.266 263 T C 1.849 176.586 174.700 0.062 0.000 1.048 263 T CA 1.951 64.094 62.100 0.072 0.000 1.139 263 T CB -0.140 68.732 68.868 0.006 0.000 0.874 263 T HN 0.337 nan 8.240 nan 0.000 0.455 264 T N 0.470 115.038 114.554 0.024 0.000 2.812 264 T HA -0.066 4.277 4.350 -0.011 0.000 0.264 264 T C 2.140 176.830 174.700 -0.017 0.000 1.042 264 T CA 1.172 63.264 62.100 -0.013 0.000 1.140 264 T CB -0.603 68.243 68.868 -0.036 0.000 0.870 264 T HN 0.443 nan 8.240 nan 0.000 0.445 265 C N 0.240 119.535 119.300 -0.008 0.000 2.432 265 C HA 0.069 4.522 4.460 -0.011 0.000 0.282 265 C C 2.172 177.045 174.990 -0.195 0.000 1.388 265 C CA -0.008 58.948 59.018 -0.103 0.000 1.777 265 C CB -1.310 26.362 27.740 -0.113 0.000 1.882 265 C HN 0.564 nan 8.230 nan 0.000 0.520 266 Y N -0.306 119.981 120.300 -0.021 0.000 2.500 266 Y HA 0.233 4.776 4.550 -0.012 0.000 0.284 266 Y C 2.417 178.308 175.900 -0.015 0.000 1.118 266 Y CA 1.335 59.428 58.100 -0.012 0.000 1.241 266 Y CB -0.037 38.421 38.460 -0.003 0.000 1.171 266 Y HN 0.250 nan 8.280 nan 0.000 0.540 267 G N -0.782 108.088 108.800 0.117 0.000 3.829 267 G HA2 0.309 4.262 3.960 -0.011 0.000 0.279 267 G HA3 0.309 4.262 3.960 -0.011 0.000 0.279 267 G C 0.459 175.365 174.900 0.010 0.000 1.008 267 G CA 0.230 45.366 45.100 0.060 0.000 0.840 267 G HN 0.353 nan 8.290 nan 0.000 0.474 268 G N -0.230 108.562 108.800 -0.013 0.000 2.562 268 G HA2 0.403 4.357 3.960 -0.011 0.000 0.275 268 G HA3 0.403 4.357 3.960 -0.011 0.000 0.275 268 G C 0.756 175.633 174.900 -0.038 0.000 1.196 268 G CA -0.622 44.455 45.100 -0.038 0.000 0.908 268 G HN 0.190 nan 8.290 nan 0.000 0.524 269 R N -0.366 120.110 120.500 -0.040 0.000 2.073 269 R HA -0.073 4.260 4.340 -0.011 0.000 0.229 269 R C 2.373 178.646 176.300 -0.045 0.000 1.120 269 R CA 1.463 57.545 56.100 -0.030 0.000 0.967 269 R CB -0.227 30.061 30.300 -0.019 0.000 0.862 269 R HN 0.575 nan 8.270 nan 0.000 0.436 270 N N 0.388 119.049 118.700 -0.065 0.000 2.149 270 N HA -0.183 4.551 4.740 -0.011 0.000 0.188 270 N C 1.747 177.183 175.510 -0.123 0.000 1.019 270 N CA 1.085 54.079 53.050 -0.094 0.000 0.857 270 N CB -0.062 38.360 38.487 -0.108 0.000 0.997 270 N HN 0.135 nan 8.380 nan 0.000 0.426 271 R N 1.320 121.752 120.500 -0.112 0.000 2.062 271 R HA -0.063 4.270 4.340 -0.011 0.000 0.229 271 R C 1.957 178.209 176.300 -0.079 0.000 1.128 271 R CA 1.213 57.236 56.100 -0.129 0.000 0.960 271 R CB -0.090 30.141 30.300 -0.115 0.000 0.855 271 R HN 0.153 nan 8.270 nan 0.000 0.432 272 K N 0.252 120.625 120.400 -0.045 0.000 2.057 272 K HA -0.099 4.214 4.320 -0.011 0.000 0.207 272 K C 1.881 178.486 176.600 0.008 0.000 1.049 272 K CA 1.618 57.897 56.287 -0.013 0.000 0.931 272 K CB 0.051 32.548 32.500 -0.005 0.000 0.714 272 K HN 0.087 nan 8.250 nan 0.000 0.440 273 V N 1.053 120.968 119.914 0.001 0.000 2.548 273 V HA -0.162 3.951 4.120 -0.011 0.000 0.249 273 V C 2.364 178.509 176.094 0.085 0.000 1.055 273 V CA 1.687 64.009 62.300 0.036 0.000 1.065 273 V CB -0.382 31.449 31.823 0.014 0.000 0.681 273 V HN 0.442 nan 8.190 nan 0.000 0.462 274 A N -0.329 122.499 122.820 0.014 0.000 1.902 274 A HA -0.255 4.059 4.320 -0.011 0.000 0.217 274 A C 2.286 180.037 177.584 0.279 0.000 1.181 274 A CA 1.942 54.019 52.037 0.068 0.000 0.623 274 A CB -0.425 18.359 19.000 -0.360 0.000 0.818 274 A HN 0.600 nan 8.150 nan 0.000 0.443 275 E N -0.109 120.169 120.200 0.131 0.000 2.031 275 E HA -0.134 4.209 4.350 -0.011 0.000 0.193 275 E C 2.188 178.872 176.600 0.140 0.000 0.994 275 E CA 1.034 57.514 56.400 0.134 0.000 0.800 275 E CB -0.264 29.468 29.700 0.054 0.000 0.752 275 E HN 0.510 nan 8.360 nan 0.000 0.447 276 A N 0.543 123.430 122.820 0.112 0.000 1.978 276 A HA -0.192 4.121 4.320 -0.011 0.000 0.220 276 A C 1.978 179.623 177.584 0.102 0.000 1.170 276 A CA 1.303 53.389 52.037 0.081 0.000 0.636 276 A CB -0.876 18.159 19.000 0.059 0.000 0.810 276 A HN 0.544 nan 8.150 nan 0.000 0.448 277 F N 0.660 120.631 119.950 0.034 0.000 2.234 277 F HA 0.028 4.548 4.527 -0.011 0.000 0.299 277 F C 2.355 178.135 175.800 -0.034 0.000 1.087 277 F CA 1.128 59.136 58.000 0.013 0.000 1.340 277 F CB -0.118 38.926 39.000 0.074 0.000 1.031 277 F HN 0.241 nan 8.300 nan 0.000 0.500 278 A N 0.710 123.650 122.820 0.200 0.000 1.929 278 A HA -0.077 4.236 4.320 -0.011 0.000 0.216 278 A C 2.178 179.730 177.584 -0.054 0.000 1.176 278 A CA 1.331 53.399 52.037 0.051 0.000 0.628 278 A CB -0.463 18.621 19.000 0.140 0.000 0.816 278 A HN 0.473 nan 8.150 nan 0.000 0.444 279 R N -0.775 119.707 120.500 -0.030 0.000 2.254 279 R HA 0.040 4.373 4.340 -0.011 0.000 0.195 279 R C 1.655 177.904 176.300 -0.085 0.000 0.957 279 R CA 1.292 57.362 56.100 -0.050 0.000 1.024 279 R CB -0.045 30.243 30.300 -0.020 0.000 0.952 279 R HN 0.645 nan 8.270 nan 0.000 0.484 280 T N -4.562 109.918 114.554 -0.123 0.000 2.971 280 T HA 0.269 4.612 4.350 -0.011 0.000 0.252 280 T C 1.511 176.101 174.700 -0.183 0.000 1.022 280 T CA 0.433 62.456 62.100 -0.129 0.000 0.980 280 T CB 1.081 69.895 68.868 -0.091 0.000 1.044 280 T HN 0.272 nan 8.240 nan 0.000 0.501 281 G N 1.907 110.523 108.800 -0.306 0.000 2.267 281 G HA2 -0.269 3.684 3.960 -0.011 0.000 0.257 281 G HA3 -0.269 3.684 3.960 -0.011 0.000 0.257 281 G C 0.089 174.804 174.900 -0.308 0.000 0.998 281 G CA 0.250 45.157 45.100 -0.320 0.000 0.620 281 G HN 0.683 nan 8.290 nan 0.000 0.529 282 K N 1.591 121.845 120.400 -0.242 0.000 2.295 282 K HA 0.464 4.777 4.320 -0.011 0.000 0.270 282 K C 1.166 177.688 176.600 -0.129 0.000 1.011 282 K CA 0.396 56.598 56.287 -0.142 0.000 0.953 282 K CB 0.799 33.259 32.500 -0.066 0.000 0.956 282 K HN 0.506 nan 8.250 nan 0.000 0.477 283 S N 2.032 117.723 115.700 -0.015 0.000 2.603 283 S HA 0.111 4.575 4.470 -0.011 0.000 0.268 283 S C 1.523 176.236 174.600 0.188 0.000 1.317 283 S CA -0.797 57.474 58.200 0.119 0.000 1.012 283 S CB 0.520 63.748 63.200 0.046 0.000 0.926 283 S HN 0.436 nan 8.310 nan 0.000 0.539 284 I N 1.178 121.869 120.570 0.201 0.000 2.151 284 I HA -0.179 3.984 4.170 -0.011 0.000 0.243 284 I C 2.694 178.825 176.117 0.025 0.000 1.080 284 I CA 1.818 63.159 61.300 0.069 0.000 1.339 284 I CB -1.533 36.394 38.000 -0.121 0.000 1.039 284 I HN 0.932 nan 8.210 nan 0.000 0.409 285 E N 0.344 120.545 120.200 0.001 0.000 2.038 285 E HA -0.281 4.062 4.350 -0.011 0.000 0.195 285 E C 2.210 178.815 176.600 0.007 0.000 1.000 285 E CA 1.441 57.838 56.400 -0.004 0.000 0.803 285 E CB -0.061 29.634 29.700 -0.008 0.000 0.750 285 E HN 0.429 nan 8.360 nan 0.000 0.448 286 Q N 0.261 120.070 119.800 0.014 0.000 2.124 286 Q HA -0.146 4.187 4.340 -0.011 0.000 0.202 286 Q C 2.450 178.459 176.000 0.016 0.000 0.977 286 Q CA 0.936 56.745 55.803 0.010 0.000 0.850 286 Q CB -0.048 28.692 28.738 0.004 0.000 0.901 286 Q HN 0.382 nan 8.270 nan 0.000 0.429 287 L N 0.280 121.523 121.223 0.033 0.000 2.093 287 L HA -0.176 4.157 4.340 -0.011 0.000 0.208 287 L C 2.233 179.117 176.870 0.024 0.000 1.085 287 L CA 1.106 55.967 54.840 0.036 0.000 0.755 287 L CB -0.312 41.790 42.059 0.072 0.000 0.904 287 L HN 0.203 nan 8.230 nan 0.000 0.435 288 E N 0.146 120.357 120.200 0.018 0.000 2.077 288 E HA -0.271 4.073 4.350 -0.011 0.000 0.193 288 E C 2.161 178.766 176.600 0.008 0.000 0.989 288 E CA 1.196 57.601 56.400 0.008 0.000 0.800 288 E CB -0.044 29.654 29.700 -0.002 0.000 0.746 288 E HN 0.315 nan 8.360 nan 0.000 0.452 289 K N 1.100 121.505 120.400 0.007 0.000 2.057 289 K HA -0.192 4.121 4.320 -0.011 0.000 0.206 289 K C 1.885 178.490 176.600 0.007 0.000 1.050 289 K CA 1.301 57.592 56.287 0.007 0.000 0.935 289 K CB 0.090 32.593 32.500 0.006 0.000 0.715 289 K HN 0.079 nan 8.250 nan 0.000 0.439 290 E N 0.051 120.255 120.200 0.007 0.000 2.107 290 E HA -0.112 4.232 4.350 -0.011 0.000 0.191 290 E C 1.835 178.438 176.600 0.005 0.000 0.982 290 E CA 1.105 57.508 56.400 0.005 0.000 0.809 290 E CB 0.176 29.879 29.700 0.004 0.000 0.756 290 E HN 0.319 nan 8.360 nan 0.000 0.459 291 L N -0.555 120.673 121.223 0.009 0.000 2.642 291 L HA 0.179 4.512 4.340 -0.011 0.000 0.233 291 L C 0.824 177.701 176.870 0.012 0.000 1.077 291 L CA 0.083 54.928 54.840 0.010 0.000 0.879 291 L CB 0.555 42.622 42.059 0.013 0.000 1.151 291 L HN -0.033 nan 8.230 nan 0.000 0.495 292 L N 1.486 122.718 121.223 0.015 0.000 2.839 292 L HA 0.280 4.613 4.340 -0.011 0.000 0.259 292 L C -0.034 176.856 176.870 0.034 0.000 1.369 292 L CA -0.458 54.396 54.840 0.024 0.000 0.845 292 L CB 0.012 42.084 42.059 0.022 0.000 1.181 292 L HN 0.229 nan 8.230 nan 0.000 0.529 293 N N -0.713 118.003 118.700 0.027 0.000 2.627 293 N HA -0.291 4.442 4.740 -0.011 0.000 0.248 293 N C 0.943 176.477 175.510 0.040 0.000 1.173 293 N CA 1.135 54.207 53.050 0.037 0.000 0.741 293 N CB -1.706 36.822 38.487 0.068 0.000 1.128 293 N HN 0.749 nan 8.380 nan 0.000 0.562 294 G N -3.124 105.688 108.800 0.021 0.000 2.136 294 G HA2 -0.344 3.609 3.960 -0.011 0.000 0.242 294 G HA3 -0.344 3.609 3.960 -0.011 0.000 0.242 294 G C -0.418 174.475 174.900 -0.013 0.000 0.989 294 G CA 0.242 45.346 45.100 0.006 0.000 0.682 294 G HN 0.584 nan 8.290 nan 0.000 0.522 295 Q N 0.171 119.969 119.800 -0.003 0.000 2.288 295 Q HA 0.296 4.629 4.340 -0.011 0.000 0.254 295 Q C 0.520 176.499 176.000 -0.035 0.000 0.932 295 Q CA -0.152 55.634 55.803 -0.028 0.000 0.902 295 Q CB 1.193 29.934 28.738 0.006 0.000 1.203 295 Q HN 0.483 nan 8.270 nan 0.000 0.415 296 K N 2.909 123.272 120.400 -0.062 0.000 2.349 296 K HA 0.092 4.405 4.320 -0.011 0.000 0.288 296 K C -0.387 176.198 176.600 -0.025 0.000 1.058 296 K CA -0.460 55.799 56.287 -0.047 0.000 0.953 296 K CB 0.361 32.819 32.500 -0.069 0.000 0.997 296 K HN 0.332 nan 8.250 nan 0.000 0.477 297 L N 4.026 125.237 121.223 -0.019 0.000 2.426 297 L HA 0.013 4.346 4.340 -0.011 0.000 0.271 297 L C 1.176 178.043 176.870 -0.005 0.000 1.169 297 L CA 0.644 55.473 54.840 -0.018 0.000 0.836 297 L CB 1.309 43.349 42.059 -0.032 0.000 1.112 297 L HN 0.696 nan 8.230 nan 0.000 0.465 298 Q N 2.424 122.222 119.800 -0.003 0.000 2.402 298 Q HA 0.125 4.458 4.340 -0.011 0.000 0.206 298 Q C 1.738 177.731 176.000 -0.012 0.000 0.919 298 Q CA 0.801 56.611 55.803 0.012 0.000 0.923 298 Q CB 0.219 28.971 28.738 0.023 0.000 1.048 298 Q HN 0.992 nan 8.270 nan 0.000 0.515 299 G N 2.291 111.068 108.800 -0.038 0.000 2.514 299 G HA2 -0.227 3.726 3.960 -0.011 0.000 0.217 299 G HA3 -0.227 3.726 3.960 -0.011 0.000 0.217 299 G C -1.048 173.839 174.900 -0.021 0.000 1.198 299 G CA 0.611 45.674 45.100 -0.063 0.000 0.780 299 G HN 0.342 nan 8.290 nan 0.000 0.565 300 P HA -0.032 nan 4.420 nan 0.000 0.215 300 P C 1.626 179.094 177.300 0.279 0.000 1.157 300 P CA 1.543 64.745 63.100 0.169 0.000 0.863 300 P CB 0.053 31.786 31.700 0.054 0.000 0.787 301 E N -0.484 119.820 120.200 0.174 0.000 2.085 301 E HA -0.169 4.174 4.350 -0.011 0.000 0.194 301 E C 1.776 178.376 176.600 -0.001 0.000 0.994 301 E CA 2.122 58.583 56.400 0.102 0.000 0.801 301 E CB -1.385 28.347 29.700 0.054 0.000 0.743 301 E HN 0.081 nan 8.360 nan 0.000 0.453 302 T N 0.122 114.659 114.554 -0.028 0.000 2.746 302 T HA -0.082 4.262 4.350 -0.011 0.000 0.267 302 T C 1.803 176.395 174.700 -0.181 0.000 1.039 302 T CA 1.499 63.525 62.100 -0.123 0.000 1.142 302 T CB -0.525 68.245 68.868 -0.164 0.000 0.866 302 T HN 0.370 nan 8.240 nan 0.000 0.444 303 A N 1.800 124.564 122.820 -0.093 0.000 1.933 303 A HA -0.113 4.200 4.320 -0.011 0.000 0.218 303 A C 2.315 179.849 177.584 -0.084 0.000 1.175 303 A CA 1.497 53.505 52.037 -0.050 0.000 0.628 303 A CB -0.557 18.539 19.000 0.161 0.000 0.814 303 A HN 0.356 nan 8.150 nan 0.000 0.444 304 R N 0.052 120.487 120.500 -0.108 0.000 2.073 304 R HA -0.157 4.176 4.340 -0.011 0.000 0.234 304 R C 1.920 178.042 176.300 -0.297 0.000 1.134 304 R CA 1.896 57.779 56.100 -0.362 0.000 0.952 304 R CB -0.371 29.600 30.300 -0.549 0.000 0.850 304 R HN 0.691 nan 8.270 nan 0.000 0.433 305 E N 0.490 120.563 120.200 -0.211 0.000 2.110 305 E HA -0.175 4.169 4.350 -0.011 0.000 0.193 305 E C 2.162 178.622 176.600 -0.233 0.000 0.988 305 E CA 1.238 57.526 56.400 -0.185 0.000 0.804 305 E CB -0.080 29.534 29.700 -0.144 0.000 0.745 305 E HN 0.360 nan 8.360 nan 0.000 0.458 306 L N 0.030 121.074 121.223 -0.298 0.000 2.017 306 L HA -0.207 4.126 4.340 -0.011 0.000 0.208 306 L C 2.529 179.254 176.870 -0.243 0.000 1.073 306 L CA 1.255 55.879 54.840 -0.360 0.000 0.745 306 L CB -0.625 41.131 42.059 -0.505 0.000 0.894 306 L HN 0.182 nan 8.230 nan 0.000 0.432 307 Y N 0.596 120.650 120.300 -0.409 0.000 2.040 307 Y HA -0.405 4.138 4.550 -0.011 0.000 0.275 307 Y C 3.061 178.777 175.900 -0.307 0.000 1.171 307 Y CA 2.008 59.825 58.100 -0.473 0.000 1.123 307 Y CB -0.578 37.181 38.460 -1.170 0.000 0.963 307 Y HN 0.116 nan 8.280 nan 0.000 0.493 308 S N -0.152 115.385 115.700 -0.271 0.000 2.359 308 S HA -0.220 4.244 4.470 -0.011 0.000 0.224 308 S C 2.074 176.629 174.600 -0.076 0.000 1.035 308 S CA 1.876 59.964 58.200 -0.186 0.000 1.018 308 S CB -0.709 62.454 63.200 -0.061 0.000 0.876 308 S HN 0.524 nan 8.310 nan 0.000 0.448 309 I N 1.023 121.506 120.570 -0.145 0.000 2.226 309 I HA -0.168 3.995 4.170 -0.011 0.000 0.245 309 I C 2.131 178.151 176.117 -0.162 0.000 1.100 309 I CA 1.089 62.274 61.300 -0.191 0.000 1.374 309 I CB -0.252 37.542 38.000 -0.344 0.000 1.057 309 I HN 0.313 nan 8.210 nan 0.000 0.413 310 L N -0.271 120.854 121.223 -0.164 0.000 2.109 310 L HA -0.197 4.137 4.340 -0.011 0.000 0.207 310 L C 2.597 179.430 176.870 -0.061 0.000 1.086 310 L CA 0.909 55.727 54.840 -0.037 0.000 0.760 310 L CB -0.527 41.538 42.059 0.009 0.000 0.910 310 L HN 0.245 nan 8.230 nan 0.000 0.437 311 Q N -0.252 119.405 119.800 -0.238 0.000 2.061 311 Q HA -0.243 4.091 4.340 -0.011 0.000 0.204 311 Q C 2.220 178.130 176.000 -0.150 0.000 0.984 311 Q CA 1.725 57.352 55.803 -0.294 0.000 0.846 311 Q CB -0.167 28.250 28.738 -0.537 0.000 0.902 311 Q HN 0.463 nan 8.270 nan 0.000 0.421 312 H N -0.575 118.424 119.070 -0.118 0.000 2.422 312 H HA -0.066 4.483 4.556 -0.012 0.000 0.298 312 H C 0.960 176.285 175.328 -0.005 0.000 1.098 312 H CA 1.419 57.436 56.048 -0.053 0.000 1.315 312 H CB 0.455 30.193 29.762 -0.039 0.000 1.382 312 H HN 0.143 nan 8.280 nan 0.000 0.523 313 K N -0.538 119.951 120.400 0.148 0.000 2.358 313 K HA 0.122 4.435 4.320 -0.011 0.000 0.197 313 K C 1.129 177.784 176.600 0.092 0.000 1.025 313 K CA 0.496 56.864 56.287 0.136 0.000 1.104 313 K CB 0.678 33.308 32.500 0.216 0.000 0.855 313 K HN 0.405 nan 8.250 nan 0.000 0.531 314 G N 1.914 110.746 108.800 0.053 0.000 2.176 314 G HA2 -0.253 3.700 3.960 -0.011 0.000 0.252 314 G HA3 -0.253 3.700 3.960 -0.011 0.000 0.252 314 G C 0.508 175.455 174.900 0.079 0.000 1.024 314 G CA 0.328 45.450 45.100 0.038 0.000 0.755 314 G HN 0.346 nan 8.290 nan 0.000 0.507 315 L N -0.144 121.161 121.223 0.137 0.000 2.640 315 L HA 0.175 4.508 4.340 -0.011 0.000 0.230 315 L C 2.580 179.616 176.870 0.276 0.000 1.123 315 L CA -0.127 54.849 54.840 0.228 0.000 0.900 315 L CB 0.264 42.544 42.059 0.367 0.000 1.146 315 L HN 0.148 nan 8.230 nan 0.000 0.484 316 V N 0.312 120.327 119.914 0.168 0.000 2.313 316 V HA -0.370 3.743 4.120 -0.011 0.000 0.253 316 V C 1.994 178.226 176.094 0.230 0.000 1.070 316 V CA 2.175 64.589 62.300 0.190 0.000 1.057 316 V CB -0.370 31.512 31.823 0.098 0.000 0.653 316 V HN 0.526 nan 8.190 nan 0.000 0.450 317 D N -0.389 120.099 120.400 0.146 0.000 2.263 317 D HA -0.104 4.529 4.640 -0.011 0.000 0.208 317 D C 2.034 178.348 176.300 0.024 0.000 0.971 317 D CA 0.738 54.787 54.000 0.082 0.000 0.867 317 D CB -0.172 40.650 40.800 0.037 0.000 0.929 317 D HN 0.438 nan 8.370 nan 0.000 0.492 318 K N -0.073 120.357 120.400 0.051 0.000 2.486 318 K HA 0.011 4.324 4.320 -0.011 0.000 0.194 318 K C 0.162 176.435 176.600 -0.546 0.000 1.033 318 K CA 0.186 56.344 56.287 -0.215 0.000 1.004 318 K CB 0.163 32.538 32.500 -0.208 0.000 0.798 318 K HN 0.186 nan 8.250 nan 0.000 0.495 319 F N 1.335 121.300 119.950 0.026 0.000 2.564 319 F HA 0.218 4.739 4.527 -0.010 0.000 0.329 319 F C -1.616 174.197 175.800 0.022 0.000 1.458 319 F CA -2.099 55.905 58.000 0.006 0.000 1.117 319 F CB 1.246 40.357 39.000 0.185 0.000 1.383 319 F HN -0.142 nan 8.300 nan 0.000 0.571 320 P HA -0.215 nan 4.420 nan 0.000 0.218 320 P C 1.941 179.296 177.300 0.092 0.000 1.148 320 P CA 1.298 64.414 63.100 0.026 0.000 0.822 320 P CB 0.811 32.439 31.700 -0.119 0.000 0.784 321 L N -1.786 119.507 121.223 0.116 0.000 2.044 321 L HA 0.007 4.340 4.340 -0.011 0.000 0.205 321 L C 1.859 178.945 176.870 0.360 0.000 1.075 321 L CA 0.853 55.792 54.840 0.165 0.000 0.747 321 L CB -0.448 41.688 42.059 0.128 0.000 0.903 321 L HN -0.188 nan 8.230 nan 0.000 0.435 325 V N 0.117 120.354 119.914 0.539 0.000 2.343 325 V HA -0.231 3.882 4.120 -0.011 0.000 0.247 325 V C 2.215 178.525 176.094 0.360 0.000 1.051 325 V CA 2.516 65.114 62.300 0.497 0.000 1.036 325 V CB -0.895 31.119 31.823 0.319 0.000 0.654 325 V HN 0.695 nan 8.190 nan 0.000 0.451 326 Y N 1.504 121.948 120.300 0.240 0.000 2.145 326 Y HA -0.231 4.312 4.550 -0.011 0.000 0.286 326 Y C 2.451 178.455 175.900 0.172 0.000 1.145 326 Y CA 1.843 60.055 58.100 0.186 0.000 1.148 326 Y CB -0.342 38.161 38.460 0.073 0.000 0.981 326 Y HN 0.156 nan 8.280 nan 0.000 0.507 327 K N -0.632 119.673 120.400 -0.158 0.000 2.147 327 K HA -0.101 4.212 4.320 -0.011 0.000 0.205 327 K C 1.999 178.510 176.600 -0.149 0.000 1.049 327 K CA 1.394 57.521 56.287 -0.268 0.000 0.936 327 K CB -0.236 32.247 32.500 -0.027 0.000 0.722 327 K HN 0.225 nan 8.250 nan 0.000 0.446 328 V N 0.662 120.571 119.914 -0.008 0.000 2.323 328 V HA -0.266 3.847 4.120 -0.011 0.000 0.244 328 V C 2.282 178.267 176.094 -0.181 0.000 1.041 328 V CA 1.465 63.734 62.300 -0.050 0.000 1.025 328 V CB -0.344 31.423 31.823 -0.094 0.000 0.656 328 V HN 0.420 nan 8.190 nan 0.000 0.451 329 C N -1.121 118.044 119.300 -0.224 0.000 2.435 329 C HA -0.085 4.368 4.460 -0.011 0.000 0.279 329 C C 2.370 176.983 174.990 -0.629 0.000 1.321 329 C CA 0.748 59.474 59.018 -0.487 0.000 1.752 329 C CB -0.981 26.526 27.740 -0.388 0.000 1.959 329 C HN 0.657 nan 8.230 nan 0.000 0.500 330 Y N -0.525 119.560 120.300 -0.358 0.000 2.526 330 Y HA 0.161 4.704 4.550 -0.011 0.000 0.265 330 Y C 1.852 177.577 175.900 -0.292 0.000 1.092 330 Y CA 0.284 58.180 58.100 -0.341 0.000 1.277 330 Y CB 0.041 38.198 38.460 -0.505 0.000 1.228 330 Y HN 0.291 nan 8.280 nan 0.000 0.507 331 E N -0.094 119.977 120.200 -0.216 0.000 2.685 331 E HA 0.254 4.598 4.350 -0.011 0.000 0.208 331 E C 0.901 177.459 176.600 -0.070 0.000 0.996 331 E CA 0.282 56.600 56.400 -0.136 0.000 1.054 331 E CB 0.599 30.186 29.700 -0.189 0.000 1.075 331 E HN 0.442 nan 8.360 nan 0.000 0.460 332 G N 2.587 111.360 108.800 -0.044 0.000 2.233 332 G HA2 -0.388 3.565 3.960 -0.011 0.000 0.270 332 G HA3 -0.388 3.565 3.960 -0.011 0.000 0.270 332 G C 0.240 175.138 174.900 -0.003 0.000 1.011 332 G CA 0.741 45.837 45.100 -0.007 0.000 0.762 332 G HN 0.414 nan 8.290 nan 0.000 0.511 333 Q N 0.467 120.263 119.800 -0.008 0.000 2.311 333 Q HA 0.383 4.716 4.340 -0.011 0.000 0.272 333 Q C -2.054 173.958 176.000 0.020 0.000 1.012 333 Q CA -1.427 54.384 55.803 0.013 0.000 0.891 333 Q CB 0.679 29.436 28.738 0.031 0.000 1.201 333 Q HN 0.245 nan 8.270 nan 0.000 0.391 334 P HA -0.088 nan 4.420 nan 0.000 0.271 334 P C 0.263 177.573 177.300 0.017 0.000 1.220 334 P CA -0.063 63.042 63.100 0.009 0.000 0.768 334 P CB 0.964 32.673 31.700 0.016 0.000 0.848 335 V N 4.197 124.086 119.914 -0.042 0.000 2.469 335 V HA -0.184 3.929 4.120 -0.011 0.000 0.251 335 V C 2.139 178.262 176.094 0.047 0.000 1.064 335 V CA 2.798 65.028 62.300 -0.116 0.000 1.066 335 V CB -1.383 30.305 31.823 -0.225 0.000 0.667 335 V HN 0.811 nan 8.190 nan 0.000 0.461 336 G N -1.349 107.485 108.800 0.056 0.000 2.501 336 G HA2 -0.222 3.732 3.960 -0.011 0.000 0.220 336 G HA3 -0.222 3.732 3.960 -0.011 0.000 0.220 336 G C 1.333 176.326 174.900 0.154 0.000 1.114 336 G CA 0.727 45.890 45.100 0.106 0.000 0.757 336 G HN 0.627 nan 8.290 nan 0.000 0.559 337 E N -0.857 119.448 120.200 0.175 0.000 2.479 337 E HA 0.135 4.478 4.350 -0.011 0.000 0.193 337 E C 1.412 178.153 176.600 0.235 0.000 1.049 337 E CA -0.634 55.923 56.400 0.263 0.000 0.870 337 E CB -0.019 29.819 29.700 0.229 0.000 0.944 337 E HN 0.435 nan 8.360 nan 0.000 0.492 338 F N 1.595 121.599 119.950 0.089 0.000 2.091 338 F HA -0.286 4.235 4.527 -0.011 0.000 0.299 338 F C 1.837 177.659 175.800 0.036 0.000 1.103 338 F CA 1.200 59.260 58.000 0.101 0.000 1.228 338 F CB 0.072 39.166 39.000 0.158 0.000 0.984 338 F HN 0.046 nan 8.300 nan 0.000 0.477 339 I N 0.119 120.674 120.570 -0.025 0.000 2.315 339 I HA -0.342 3.821 4.170 -0.011 0.000 0.251 339 I C 2.394 178.358 176.117 -0.254 0.000 1.125 339 I CA 1.504 62.682 61.300 -0.203 0.000 1.392 339 I CB -1.776 36.080 38.000 -0.241 0.000 1.065 339 I HN 0.315 nan 8.210 nan 0.000 0.424 340 H N 0.305 119.320 119.070 -0.092 0.000 2.456 340 H HA -0.126 4.423 4.556 -0.012 0.000 0.296 340 H C 2.453 177.703 175.328 -0.130 0.000 1.079 340 H CA 1.768 57.765 56.048 -0.084 0.000 1.322 340 H CB -0.341 29.391 29.762 -0.050 0.000 1.388 340 H HN 0.572 nan 8.280 nan 0.000 0.538 341 C N -0.036 119.177 119.300 -0.144 0.000 2.456 341 C HA 0.119 4.572 4.460 -0.011 0.000 0.279 341 C C 2.547 177.481 174.990 -0.095 0.000 1.427 341 C CA -0.226 58.696 59.018 -0.160 0.000 1.778 341 C CB -1.345 26.218 27.740 -0.294 0.000 1.842 341 C HN 0.314 nan 8.230 nan 0.000 0.531 342 L N 0.164 121.304 121.223 -0.138 0.000 2.202 342 L HA 0.019 4.352 4.340 -0.011 0.000 0.205 342 L C 3.016 179.869 176.870 -0.028 0.000 1.083 342 L CA 0.968 55.766 54.840 -0.070 0.000 0.790 342 L CB -0.893 41.093 42.059 -0.120 0.000 0.942 342 L HN 0.262 nan 8.230 nan 0.000 0.452 343 Q N 0.584 120.356 119.800 -0.046 0.000 2.181 343 Q HA -0.142 4.191 4.340 -0.011 0.000 0.205 343 Q C 0.745 176.748 176.000 0.006 0.000 0.980 343 Q CA 1.223 57.016 55.803 -0.018 0.000 0.862 343 Q CB 0.019 28.754 28.738 -0.005 0.000 0.905 343 Q HN 0.510 nan 8.270 nan 0.000 0.429 344 N N -0.526 118.181 118.700 0.011 0.000 2.282 344 N HA -0.006 4.727 4.740 -0.011 0.000 0.240 344 N C -0.606 174.893 175.510 -0.018 0.000 1.182 344 N CA -0.041 53.006 53.050 -0.004 0.000 0.874 344 N CB 0.423 38.902 38.487 -0.014 0.000 1.126 344 N HN 0.213 nan 8.380 nan 0.000 0.516 345 H N 2.617 121.637 119.070 -0.083 0.000 3.001 345 H HA 0.109 4.657 4.556 -0.012 0.000 0.334 345 H C -1.942 173.320 175.328 -0.111 0.000 1.034 345 H CA -0.495 55.490 56.048 -0.105 0.000 1.420 345 H CB 0.742 30.432 29.762 -0.120 0.000 1.405 345 H HN -0.028 nan 8.280 nan 0.000 0.593 346 P HA -0.030 nan 4.420 nan 0.000 0.266 346 P C 0.607 177.929 177.300 0.037 0.000 1.193 346 P CA 0.247 63.292 63.100 -0.092 0.000 0.770 346 P CB 0.672 32.250 31.700 -0.204 0.000 0.836 347 E N 0.310 120.476 120.200 -0.057 0.000 2.216 347 E HA -0.066 4.277 4.350 -0.011 0.000 0.192 347 E C 0.406 176.661 176.600 -0.575 0.000 0.988 347 E CA 0.863 57.115 56.400 -0.247 0.000 0.834 347 E CB 0.076 29.672 29.700 -0.174 0.000 0.772 347 E HN 0.573 nan 8.360 nan 0.000 0.479 348 H N 0.000 119.063 119.070 -0.012 0.000 2.539 348 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 348 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 348 H CB 0.000 29.744 29.762 -0.031 0.000 1.292 348 H HN 0.000 nan 8.280 nan 0.000 0.496