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 1xhz_1_B 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 0.000 177.299 177.300 -0.002 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 6 R N 2.212 122.709 120.500 -0.004 0.000 2.294 6 R HA 0.464 4.804 4.340 -0.000 0.000 0.319 6 R C 0.103 176.396 176.300 -0.012 0.000 0.984 6 R CA -0.780 55.321 56.100 0.001 0.000 0.861 6 R CB 1.208 31.517 30.300 0.016 0.000 1.104 6 R HN 0.334 nan 8.270 nan 0.000 0.451 7 K N 2.996 123.402 120.400 0.009 0.000 2.187 7 K HA 0.162 4.482 4.320 -0.000 0.000 0.247 7 K C -0.041 176.569 176.600 0.018 0.000 1.019 7 K CA 0.371 56.652 56.287 -0.010 0.000 0.893 7 K CB 0.581 33.116 32.500 0.058 0.000 1.025 7 K HN 0.414 nan 8.250 nan 0.000 0.500 8 M N 1.015 120.562 119.600 -0.088 0.000 2.446 8 M HA 0.373 4.853 4.480 -0.000 0.000 0.294 8 M C -1.488 174.786 176.300 -0.044 0.000 1.158 8 M CA -0.768 54.563 55.300 0.052 0.000 0.899 8 M CB 1.732 34.289 32.600 -0.071 0.000 1.687 8 M HN 0.384 nan 8.290 nan 0.000 0.455 9 Y N -0.498 119.939 120.300 0.228 0.000 2.545 9 Y HA 0.516 5.066 4.550 -0.000 0.000 0.348 9 Y C -0.121 175.911 175.900 0.220 0.000 1.002 9 Y CA -0.991 57.248 58.100 0.233 0.000 1.039 9 Y CB 2.365 41.007 38.460 0.302 0.000 1.271 9 Y HN 0.595 nan 8.280 nan 0.000 0.467 10 S N 2.017 117.891 115.700 0.290 0.000 2.488 10 S HA 0.545 5.015 4.470 -0.000 0.000 0.310 10 S C -0.748 173.878 174.600 0.043 0.000 1.093 10 S CA -0.498 57.778 58.200 0.126 0.000 1.129 10 S CB -0.908 62.303 63.200 0.018 0.000 0.989 10 S HN 0.672 nan 8.310 nan 0.000 0.479 11 C N 3.159 122.359 119.300 -0.167 0.000 2.328 11 C HA 1.032 5.492 4.460 -0.000 0.000 0.378 11 C C 0.539 175.247 174.990 -0.470 0.000 1.249 11 C CA -0.567 58.198 59.018 -0.421 0.000 2.204 11 C CB 0.420 27.574 27.740 -0.977 0.000 2.218 11 C HN 0.992 nan 8.230 nan 0.000 0.564 12 A N 0.364 122.980 122.820 -0.339 0.000 2.573 12 A HA 0.688 5.008 4.320 -0.000 0.000 0.299 12 A C -1.257 176.319 177.584 -0.014 0.000 1.060 12 A CA -0.417 51.578 52.037 -0.070 0.000 0.736 12 A CB 0.289 19.254 19.000 -0.058 0.000 1.280 12 A HN 0.708 nan 8.150 nan 0.000 0.401 13 F N 0.751 120.711 119.950 0.018 0.000 2.557 13 F HA 0.726 5.253 4.527 -0.000 0.000 0.336 13 F C 0.408 176.028 175.800 -0.301 0.000 1.058 13 F CA -0.852 57.023 58.000 -0.209 0.000 0.988 13 F CB 1.745 40.559 39.000 -0.311 0.000 1.275 13 F HN 0.443 nan 8.300 nan 0.000 0.488 14 E N 1.283 121.302 120.200 -0.300 0.000 2.260 14 E HA 0.276 4.626 4.350 -0.000 0.000 0.266 14 E C -0.914 175.347 176.600 -0.566 0.000 0.887 14 E CA -0.350 55.724 56.400 -0.542 0.000 0.777 14 E CB 2.094 31.132 29.700 -1.103 0.000 1.205 14 E HN 0.686 nan 8.360 nan 0.000 0.414 15 T N -0.791 113.687 114.554 -0.126 0.000 2.926 15 T HA 0.633 4.983 4.350 -0.000 0.000 0.289 15 T C 0.405 175.305 174.700 0.333 0.000 1.054 15 T CA -0.675 61.450 62.100 0.041 0.000 1.015 15 T CB 1.341 70.028 68.868 -0.302 0.000 1.167 15 T HN 0.156 nan 8.240 nan 0.000 0.526 16 T N 1.029 115.760 114.554 0.295 0.000 2.788 16 T HA 0.397 4.746 4.350 -0.000 0.000 0.287 16 T C 1.430 176.217 174.700 0.145 0.000 1.007 16 T CA -0.186 62.015 62.100 0.167 0.000 1.005 16 T CB 0.671 69.611 68.868 0.121 0.000 1.012 16 T HN 0.929 nan 8.240 nan 0.000 0.530 17 T N -2.613 111.994 114.554 0.089 0.000 3.044 17 T HA 0.196 4.546 4.350 -0.000 0.000 0.260 17 T C 0.366 175.118 174.700 0.087 0.000 1.019 17 T CA -0.589 61.569 62.100 0.097 0.000 0.921 17 T CB 0.123 69.042 68.868 0.085 0.000 1.053 17 T HN 0.205 nan 8.240 nan 0.000 0.533 18 K N 2.299 122.742 120.400 0.072 0.000 2.379 18 K HA 0.247 4.567 4.320 -0.000 0.000 0.284 18 K C 1.076 177.706 176.600 0.051 0.000 1.044 18 K CA -0.133 56.186 56.287 0.053 0.000 0.974 18 K CB 1.551 34.074 32.500 0.039 0.000 0.962 18 K HN 0.042 nan 8.250 nan 0.000 0.474 19 V N 2.178 122.116 119.914 0.039 0.000 3.444 19 V HA -0.165 3.955 4.120 -0.000 0.000 0.271 19 V C 0.770 176.874 176.094 0.015 0.000 1.188 19 V CA 1.373 63.689 62.300 0.026 0.000 1.168 19 V CB -0.808 31.028 31.823 0.022 0.000 0.810 19 V HN 0.658 nan 8.190 nan 0.000 0.500 20 E N -0.635 119.577 120.200 0.020 0.000 2.541 20 E HA 0.140 4.490 4.350 -0.000 0.000 0.219 20 E C 0.356 176.969 176.600 0.021 0.000 0.922 20 E CA 0.114 56.523 56.400 0.014 0.000 1.095 20 E CB 0.369 30.077 29.700 0.013 0.000 1.112 20 E HN 0.455 nan 8.360 nan 0.000 0.516 21 D N 0.256 120.675 120.400 0.033 0.000 2.861 21 D HA 0.124 4.764 4.640 -0.000 0.000 0.357 21 D C -1.396 174.949 176.300 0.076 0.000 1.250 21 D CA -0.428 53.599 54.000 0.046 0.000 0.802 21 D CB 0.133 40.955 40.800 0.036 0.000 1.141 21 D HN 0.095 nan 8.370 nan 0.000 0.489 22 C N 3.126 122.472 119.300 0.076 0.000 2.349 22 C HA 0.726 5.186 4.460 -0.000 0.000 0.348 22 C C -0.030 175.087 174.990 0.212 0.000 1.223 22 C CA -0.180 58.919 59.018 0.134 0.000 1.746 22 C CB -1.712 26.048 27.740 0.034 0.000 2.360 22 C HN 0.606 nan 8.230 nan 0.000 0.533 23 R N 3.630 124.323 120.500 0.321 0.000 2.712 23 R HA 0.577 4.917 4.340 -0.000 0.000 0.272 23 R C -2.004 174.387 176.300 0.152 0.000 1.032 23 R CA -0.875 55.407 56.100 0.303 0.000 0.874 23 R CB 0.547 30.956 30.300 0.181 0.000 1.256 23 R HN 0.260 nan 8.270 nan 0.000 0.468 24 V N 2.538 122.430 119.914 -0.038 0.000 2.530 24 V HA 0.147 4.267 4.120 -0.000 0.000 0.282 24 V C 0.585 176.670 176.094 -0.015 0.000 1.048 24 V CA -0.095 62.028 62.300 -0.295 0.000 0.997 24 V CB 0.647 32.075 31.823 -0.659 0.000 0.987 24 V HN 0.895 nan 8.190 nan 0.000 0.477 25 W N 3.371 124.620 121.300 -0.085 0.000 3.008 25 W HA 0.746 5.406 4.660 -0.000 0.000 0.355 25 W C -0.138 176.420 176.519 0.065 0.000 1.095 25 W CA 0.207 57.566 57.345 0.024 0.000 1.738 25 W CB 0.336 29.819 29.460 0.039 0.000 1.091 25 W HN 0.610 nan 8.180 nan 0.000 0.574 26 A N 1.644 124.179 122.820 -0.475 0.000 2.540 26 A HA 0.614 4.934 4.320 -0.000 0.000 0.297 26 A C -1.915 175.497 177.584 -0.288 0.000 1.056 26 A CA -0.597 51.150 52.037 -0.484 0.000 0.700 26 A CB 0.707 19.101 19.000 -1.010 0.000 1.280 26 A HN 0.409 nan 8.150 nan 0.000 0.398 27 Y N -0.133 120.049 120.300 -0.197 0.000 2.669 27 Y HA 0.938 5.488 4.550 -0.000 0.000 0.335 27 Y C -0.025 175.794 175.900 -0.135 0.000 1.116 27 Y CA -1.133 56.906 58.100 -0.102 0.000 1.081 27 Y CB 1.279 39.678 38.460 -0.102 0.000 1.297 27 Y HN 1.561 nan 8.280 nan 0.000 0.484 28 G N 0.862 109.729 108.800 0.111 0.000 2.716 28 G HA2 0.480 4.440 3.960 -0.000 0.000 0.299 28 G HA3 0.480 4.440 3.960 -0.000 0.000 0.299 28 G C -2.528 172.422 174.900 0.083 0.000 1.450 28 G CA -0.731 44.332 45.100 -0.061 0.000 0.968 28 G HN 1.186 nan 8.290 nan 0.000 0.566 29 Y N -0.451 119.892 120.300 0.073 0.000 2.524 29 Y HA 0.889 5.438 4.550 -0.000 0.000 0.347 29 Y C -0.737 175.255 175.900 0.154 0.000 1.005 29 Y CA -2.418 55.716 58.100 0.058 0.000 1.025 29 Y CB 2.157 40.501 38.460 -0.195 0.000 1.275 29 Y HN 0.704 nan 8.280 nan 0.000 0.460 30 M N 3.401 123.317 119.600 0.526 0.000 2.322 30 M HA 0.382 4.861 4.480 -0.000 0.000 0.286 30 M C -1.800 174.673 176.300 0.290 0.000 1.111 30 M CA -0.505 55.033 55.300 0.396 0.000 0.941 30 M CB 2.035 34.693 32.600 0.097 0.000 1.671 30 M HN 1.020 nan 8.290 nan 0.000 0.470 31 N N 3.678 122.457 118.700 0.132 0.000 2.468 31 N HA 0.086 4.826 4.740 -0.000 0.000 0.265 31 N C 0.833 176.321 175.510 -0.037 0.000 1.199 31 N CA -0.436 52.422 53.050 -0.320 0.000 0.928 31 N CB 0.749 39.086 38.487 -0.250 0.000 1.059 31 N HN 0.609 nan 8.380 nan 0.000 0.467 32 I N 3.161 123.676 120.570 -0.092 0.000 2.179 32 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 32 I C 1.724 177.935 176.117 0.157 0.000 1.088 32 I CA 1.639 62.978 61.300 0.065 0.000 1.357 32 I CB -1.061 36.940 38.000 0.000 0.000 1.051 32 I HN 0.731 nan 8.210 nan 0.000 0.409 33 E N -0.218 119.981 120.200 -0.001 0.000 2.358 33 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 33 E C 0.065 176.626 176.600 -0.065 0.000 1.010 33 E CA 0.463 56.843 56.400 -0.035 0.000 0.856 33 E CB 0.146 29.808 29.700 -0.065 0.000 0.795 33 E HN 0.287 nan 8.360 nan 0.000 0.504 34 D N -0.746 119.656 120.400 0.003 0.000 2.386 34 D HA 0.085 4.725 4.640 -0.000 0.000 0.247 34 D C -0.678 175.726 176.300 0.173 0.000 1.336 34 D CA -0.401 53.605 54.000 0.010 0.000 0.976 34 D CB 0.364 41.176 40.800 0.021 0.000 1.257 34 D HN 0.069 nan 8.370 nan 0.000 0.570 35 H N 1.278 120.365 119.070 0.027 0.000 2.572 35 H HA 0.096 4.652 4.556 -0.000 0.000 0.278 35 H C 1.338 176.722 175.328 0.093 0.000 1.050 35 H CA 0.322 56.390 56.048 0.033 0.000 1.168 35 H CB 0.457 30.207 29.762 -0.020 0.000 1.316 35 H HN 0.281 nan 8.280 nan 0.000 0.610 36 S N -0.292 115.552 115.700 0.239 0.000 2.497 36 S HA -0.054 4.416 4.470 -0.000 0.000 0.218 36 S C 0.849 175.635 174.600 0.310 0.000 1.023 36 S CA -0.373 57.977 58.200 0.250 0.000 0.913 36 S CB 0.402 63.689 63.200 0.144 0.000 0.800 36 S HN 0.368 nan 8.310 nan 0.000 0.505 37 E N 1.000 121.369 120.200 0.281 0.000 1.963 37 E HA 0.388 4.738 4.350 -0.000 0.000 0.274 37 E C -1.276 175.567 176.600 0.406 0.000 1.061 37 E CA -0.716 55.851 56.400 0.278 0.000 0.847 37 E CB 0.291 30.143 29.700 0.253 0.000 1.083 37 E HN 0.657 nan 8.360 nan 0.000 0.402 38 Y N 1.613 122.000 120.300 0.144 0.000 2.670 38 Y HA 0.691 5.241 4.550 -0.000 0.000 0.334 38 Y C -1.600 174.163 175.900 -0.228 0.000 1.185 38 Y CA -1.404 56.709 58.100 0.022 0.000 1.053 38 Y CB 1.238 39.683 38.460 -0.026 0.000 1.298 38 Y HN 0.154 nan 8.280 nan 0.000 0.459 39 K N 1.478 121.493 120.400 -0.641 0.000 2.546 39 K HA 0.724 5.044 4.320 -0.000 0.000 0.264 39 K C -2.430 173.841 176.600 -0.548 0.000 0.937 39 K CA -0.499 55.352 56.287 -0.726 0.000 0.833 39 K CB 1.958 33.867 32.500 -0.984 0.000 1.378 39 K HN 0.856 nan 8.250 nan 0.000 0.432 40 I N 3.449 123.764 120.570 -0.426 0.000 2.531 40 I HA 0.497 4.667 4.170 -0.000 0.000 0.283 40 I C -0.039 175.737 176.117 -0.568 0.000 1.083 40 I CA -0.721 60.266 61.300 -0.522 0.000 1.071 40 I CB 1.979 39.805 38.000 -0.290 0.000 1.210 40 I HN 0.802 nan 8.210 nan 0.000 0.450 41 G N 3.556 111.612 108.800 -1.240 0.000 3.209 41 G HA2 0.408 4.367 3.960 -0.000 0.000 0.236 41 G HA3 0.408 4.367 3.960 -0.000 0.000 0.236 41 G C -0.274 174.400 174.900 -0.376 0.000 1.329 41 G CA -0.329 44.390 45.100 -0.635 0.000 1.015 41 G HN 0.618 nan 8.290 nan 0.000 0.571 42 N N -1.585 117.145 118.700 0.050 0.000 2.387 42 N HA 0.179 4.918 4.740 -0.000 0.000 0.259 42 N C -0.556 175.101 175.510 0.246 0.000 1.369 42 N CA -0.071 53.076 53.050 0.161 0.000 0.867 42 N CB 0.923 39.520 38.487 0.184 0.000 1.341 42 N HN 0.431 nan 8.380 nan 0.000 0.495 43 S N 0.560 116.471 115.700 0.352 0.000 2.756 43 S HA 0.316 4.786 4.470 -0.000 0.000 0.303 43 S C 0.507 175.196 174.600 0.148 0.000 1.135 43 S CA -0.751 57.591 58.200 0.236 0.000 1.066 43 S CB 0.743 64.071 63.200 0.214 0.000 1.008 43 S HN 0.160 nan 8.310 nan 0.000 0.482 44 L N 4.059 125.313 121.223 0.052 0.000 2.261 44 L HA 0.061 4.401 4.340 -0.000 0.000 0.216 44 L C 1.538 178.350 176.870 -0.098 0.000 1.114 44 L CA 2.024 56.806 54.840 -0.097 0.000 0.777 44 L CB -0.420 41.570 42.059 -0.114 0.000 0.910 44 L HN 0.734 nan 8.230 nan 0.000 0.440 45 D N -0.735 119.720 120.400 0.092 0.000 2.234 45 D HA -0.181 4.459 4.640 -0.000 0.000 0.205 45 D C 1.873 178.212 176.300 0.066 0.000 0.962 45 D CA 1.082 55.192 54.000 0.184 0.000 0.855 45 D CB 0.241 41.237 40.800 0.327 0.000 0.951 45 D HN 0.618 nan 8.370 nan 0.000 0.500 46 E N -0.259 119.974 120.200 0.055 0.000 2.107 46 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 46 E C 1.837 178.380 176.600 -0.096 0.000 0.982 46 E CA 0.377 56.805 56.400 0.047 0.000 0.809 46 E CB -0.042 29.756 29.700 0.165 0.000 0.756 46 E HN 0.156 nan 8.360 nan 0.000 0.459 47 F N 0.472 120.125 119.950 -0.495 0.000 2.187 47 F HA -0.034 4.493 4.527 -0.000 0.000 0.295 47 F C 2.009 177.688 175.800 -0.201 0.000 1.091 47 F CA 0.889 58.554 58.000 -0.559 0.000 1.308 47 F CB 0.074 38.597 39.000 -0.795 0.000 1.030 47 F HN 0.025 nan 8.300 nan 0.000 0.487 48 M N 0.188 119.608 119.600 -0.301 0.000 2.476 48 M HA -0.023 4.457 4.480 -0.000 0.000 0.262 48 M C 2.275 178.319 176.300 -0.425 0.000 1.079 48 M CA 1.136 56.064 55.300 -0.619 0.000 1.104 48 M CB -1.595 30.050 32.600 -1.592 0.000 1.409 48 M HN 0.354 nan 8.290 nan 0.000 0.467 49 A N -0.963 121.742 122.820 -0.192 0.000 1.874 49 A HA -0.177 4.143 4.320 -0.000 0.000 0.214 49 A C 1.982 179.526 177.584 -0.066 0.000 1.189 49 A CA 1.060 53.075 52.037 -0.037 0.000 0.615 49 A CB -1.120 17.913 19.000 0.055 0.000 0.830 49 A HN 0.633 nan 8.150 nan 0.000 0.443 50 W N 1.079 122.205 121.300 -0.290 0.000 2.333 50 W HA -0.216 4.444 4.660 -0.000 0.000 0.316 50 W C 1.879 178.122 176.519 -0.460 0.000 1.215 50 W CA 2.515 59.653 57.345 -0.346 0.000 1.278 50 W CB -0.612 28.617 29.460 -0.384 0.000 1.154 50 W HN 0.100 nan 8.180 nan 0.000 0.486 51 V N 1.741 121.302 119.914 -0.588 0.000 2.278 51 V HA -0.376 3.744 4.120 -0.000 0.000 0.251 51 V C 2.382 178.126 176.094 -0.583 0.000 1.062 51 V CA 2.307 64.132 62.300 -0.791 0.000 1.038 51 V CB -1.215 30.267 31.823 -0.568 0.000 0.646 51 V HN 0.311 nan 8.190 nan 0.000 0.447 52 L N -1.011 119.998 121.223 -0.357 0.000 2.456 52 L HA -0.123 4.217 4.340 -0.000 0.000 0.224 52 L C 2.314 179.064 176.870 -0.200 0.000 1.148 52 L CA 1.242 55.968 54.840 -0.190 0.000 0.825 52 L CB -0.464 41.589 42.059 -0.011 0.000 0.937 52 L HN 0.388 nan 8.230 nan 0.000 0.450 53 K N -0.521 119.684 120.400 -0.324 0.000 2.225 53 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 53 K C 2.030 178.411 176.600 -0.364 0.000 1.047 53 K CA 0.951 57.072 56.287 -0.276 0.000 0.970 53 K CB -0.112 32.263 32.500 -0.207 0.000 0.939 53 K HN 0.126 nan 8.250 nan 0.000 0.472 54 V N 0.207 119.726 119.914 -0.657 0.000 2.439 54 V HA -0.294 3.826 4.120 -0.000 0.000 0.253 54 V C 0.779 176.644 176.094 -0.382 0.000 1.074 54 V CA 1.752 63.671 62.300 -0.634 0.000 1.076 54 V CB -1.075 30.034 31.823 -1.190 0.000 0.664 54 V HN 0.498 nan 8.190 nan 0.000 0.461 55 Q N -0.893 118.690 119.800 -0.362 0.000 2.468 55 Q HA -0.244 4.096 4.340 -0.000 0.000 0.256 55 Q C 0.560 176.464 176.000 -0.159 0.000 0.984 55 Q CA 0.492 56.178 55.803 -0.196 0.000 1.110 55 Q CB -1.903 26.768 28.738 -0.111 0.000 1.527 55 Q HN 1.109 nan 8.270 nan 0.000 0.535 56 A N 0.144 122.820 122.820 -0.240 0.000 2.517 56 A HA 0.557 4.877 4.320 -0.000 0.000 0.280 56 A C -0.286 177.237 177.584 -0.101 0.000 1.353 56 A CA -0.486 51.490 52.037 -0.101 0.000 0.907 56 A CB 0.707 19.736 19.000 0.048 0.000 1.495 56 A HN 0.156 nan 8.150 nan 0.000 0.506 57 D N 0.888 121.306 120.400 0.030 0.000 2.381 57 D HA 0.506 5.146 4.640 -0.000 0.000 0.235 57 D C -0.934 175.421 176.300 0.091 0.000 1.068 57 D CA 0.233 54.254 54.000 0.035 0.000 0.832 57 D CB 1.280 42.183 40.800 0.171 0.000 1.101 57 D HN 0.348 nan 8.370 nan 0.000 0.515 58 L N 2.104 123.294 121.223 -0.055 0.000 2.325 58 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 58 L C -0.802 176.009 176.870 -0.099 0.000 1.023 58 L CA -0.988 53.873 54.840 0.035 0.000 0.811 58 L CB 0.988 43.049 42.059 0.002 0.000 1.249 58 L HN 0.241 nan 8.230 nan 0.000 0.431 59 Y N 1.542 121.904 120.300 0.104 0.000 2.376 59 Y HA 0.508 5.058 4.550 -0.000 0.000 0.340 59 Y C -0.611 175.264 175.900 -0.042 0.000 0.965 59 Y CA -0.358 57.825 58.100 0.138 0.000 1.078 59 Y CB 1.858 40.436 38.460 0.197 0.000 1.193 59 Y HN 0.279 nan 8.280 nan 0.000 0.452 60 F N 1.390 121.467 119.950 0.211 0.000 2.482 60 F HA 0.215 4.742 4.527 -0.000 0.000 0.331 60 F C 1.027 176.897 175.800 0.116 0.000 1.115 60 F CA -0.781 57.267 58.000 0.080 0.000 0.955 60 F CB 1.292 40.266 39.000 -0.043 0.000 1.136 60 F HN 0.656 nan 8.300 nan 0.000 0.452 61 H N 1.650 120.834 119.070 0.190 0.000 2.567 61 H HA 0.023 4.579 4.556 -0.000 0.000 0.276 61 H C 0.167 175.534 175.328 0.065 0.000 1.016 61 H CA 1.197 57.304 56.048 0.099 0.000 1.186 61 H CB 0.114 29.894 29.762 0.029 0.000 1.351 61 H HN 0.367 nan 8.280 nan 0.000 0.605 62 N N -0.241 118.457 118.700 -0.003 0.000 2.805 62 N HA -0.048 4.691 4.740 -0.000 0.000 0.216 62 N C 0.542 176.010 175.510 -0.070 0.000 1.447 62 N CA -0.132 52.861 53.050 -0.095 0.000 0.785 62 N CB -0.421 38.004 38.487 -0.104 0.000 1.458 62 N HN 0.198 nan 8.380 nan 0.000 0.547 63 L N 1.994 123.194 121.223 -0.038 0.000 2.089 63 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 63 L C 2.211 178.837 176.870 -0.407 0.000 1.079 63 L CA 1.994 56.779 54.840 -0.091 0.000 0.758 63 L CB -0.243 41.897 42.059 0.135 0.000 0.891 63 L HN 0.442 nan 8.230 nan 0.000 0.433 64 K N -1.757 118.323 120.400 -0.532 0.000 2.127 64 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 64 K C 1.959 178.035 176.600 -0.874 0.000 1.047 64 K CA 1.985 57.572 56.287 -1.166 0.000 0.927 64 K CB -0.306 31.826 32.500 -0.613 0.000 0.716 64 K HN 0.357 nan 8.250 nan 0.000 0.450 65 F N 0.415 120.053 119.950 -0.520 0.000 2.090 65 F HA 0.052 4.579 4.527 -0.000 0.000 0.281 65 F C 2.146 177.833 175.800 -0.188 0.000 1.157 65 F CA 1.409 59.239 58.000 -0.284 0.000 1.130 65 F CB -0.913 37.983 39.000 -0.175 0.000 1.034 65 F HN 0.028 nan 8.300 nan 0.000 0.491 66 A N 0.515 123.276 122.820 -0.097 0.000 2.009 66 A HA -0.210 4.110 4.320 -0.000 0.000 0.222 66 A C 2.361 179.789 177.584 -0.260 0.000 1.175 66 A CA 2.003 53.880 52.037 -0.266 0.000 0.651 66 A CB -2.010 16.394 19.000 -0.994 0.000 0.815 66 A HN 0.662 nan 8.150 nan 0.000 0.459 67 G N -0.744 107.830 108.800 -0.376 0.000 2.442 67 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.219 67 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.219 67 G C 1.723 176.661 174.900 0.064 0.000 1.141 67 G CA 1.422 46.451 45.100 -0.118 0.000 0.763 67 G HN 0.881 nan 8.290 nan 0.000 0.554 68 A N 0.629 123.353 122.820 -0.160 0.000 1.908 68 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 68 A C 2.107 179.608 177.584 -0.139 0.000 1.181 68 A CA 1.445 53.425 52.037 -0.095 0.000 0.627 68 A CB -0.570 18.219 19.000 -0.351 0.000 0.818 68 A HN 0.311 nan 8.150 nan 0.000 0.445 69 F N -0.198 119.668 119.950 -0.140 0.000 2.365 69 F HA -0.015 4.512 4.527 -0.000 0.000 0.300 69 F C 1.958 177.770 175.800 0.020 0.000 1.090 69 F CA 0.752 58.695 58.000 -0.095 0.000 1.408 69 F CB -0.374 38.498 39.000 -0.213 0.000 1.060 69 F HN 0.151 nan 8.300 nan 0.000 0.534 70 I N -0.459 120.247 120.570 0.227 0.000 2.270 70 I HA -0.209 3.961 4.170 -0.000 0.000 0.239 70 I C 2.267 178.455 176.117 0.118 0.000 1.080 70 I CA 1.006 62.419 61.300 0.188 0.000 1.383 70 I CB -0.399 37.690 38.000 0.148 0.000 1.097 70 I HN -0.028 nan 8.210 nan 0.000 0.420 71 I N 0.940 121.537 120.570 0.044 0.000 2.264 71 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 71 I C 2.333 178.462 176.117 0.021 0.000 1.111 71 I CA 1.212 62.465 61.300 -0.080 0.000 1.382 71 I CB -0.615 37.371 38.000 -0.024 0.000 1.060 71 I HN 0.356 nan 8.210 nan 0.000 0.418 72 N N 0.167 118.892 118.700 0.042 0.000 2.069 72 N HA -0.253 4.487 4.740 -0.000 0.000 0.191 72 N C 1.646 177.222 175.510 0.110 0.000 1.031 72 N CA 1.704 54.767 53.050 0.021 0.000 0.852 72 N CB -0.279 38.173 38.487 -0.058 0.000 1.018 72 N HN 0.454 nan 8.380 nan 0.000 0.423 73 W N 1.967 123.263 121.300 -0.007 0.000 2.378 73 W HA -0.037 4.623 4.660 -0.000 0.000 0.313 73 W C 2.257 178.810 176.519 0.057 0.000 1.197 73 W CA 1.029 58.391 57.345 0.029 0.000 1.304 73 W CB -0.541 28.944 29.460 0.042 0.000 1.148 73 W HN -0.020 nan 8.180 nan 0.000 0.494 74 L N 0.493 121.969 121.223 0.422 0.000 2.021 74 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 74 L C 2.522 179.550 176.870 0.264 0.000 1.074 74 L CA 1.640 56.666 54.840 0.310 0.000 0.760 74 L CB -1.128 40.963 42.059 0.055 0.000 0.889 74 L HN 0.022 nan 8.230 nan 0.000 0.433 75 E N 0.483 120.804 120.200 0.202 0.000 2.209 75 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 75 E C 1.719 178.353 176.600 0.056 0.000 0.993 75 E CA 1.065 57.573 56.400 0.181 0.000 0.819 75 E CB -0.074 29.709 29.700 0.138 0.000 0.745 75 E HN 0.536 nan 8.360 nan 0.000 0.477 76 R N 0.501 120.967 120.500 -0.057 0.000 2.515 76 R HA 0.191 4.531 4.340 -0.000 0.000 0.294 76 R C 0.428 176.562 176.300 -0.278 0.000 1.021 76 R CA -0.043 55.965 56.100 -0.153 0.000 1.081 76 R CB 0.335 30.524 30.300 -0.185 0.000 1.263 76 R HN -0.042 nan 8.270 nan 0.000 0.557 77 N N -0.025 118.551 118.700 -0.206 0.000 2.547 77 N HA 0.078 4.818 4.740 -0.000 0.000 0.285 77 N C 0.216 175.701 175.510 -0.042 0.000 1.600 77 N CA 0.475 53.383 53.050 -0.237 0.000 0.872 77 N CB 1.863 39.928 38.487 -0.703 0.000 1.412 77 N HN 0.365 nan 8.380 nan 0.000 0.489 78 G N 0.485 109.248 108.800 -0.062 0.000 2.205 78 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.261 78 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.261 78 G C -0.093 174.693 174.900 -0.189 0.000 0.980 78 G CA 0.073 45.075 45.100 -0.165 0.000 0.632 78 G HN 0.291 nan 8.290 nan 0.000 0.533 79 F N 1.184 121.185 119.950 0.084 0.000 2.399 79 F HA 0.701 5.227 4.527 -0.000 0.000 0.328 79 F C 0.724 176.638 175.800 0.191 0.000 1.084 79 F CA -0.054 58.050 58.000 0.172 0.000 1.053 79 F CB 1.724 40.916 39.000 0.319 0.000 1.209 79 F HN 0.294 nan 8.300 nan 0.000 0.502 80 K N 0.585 121.159 120.400 0.290 0.000 2.542 80 K HA 0.258 4.578 4.320 -0.000 0.000 0.259 80 K C -1.811 174.635 176.600 -0.256 0.000 0.932 80 K CA -0.973 55.383 56.287 0.114 0.000 0.820 80 K CB 1.165 33.716 32.500 0.085 0.000 1.345 80 K HN 0.660 nan 8.250 nan 0.000 0.432 81 W N 3.632 124.540 121.300 -0.655 0.000 2.443 81 W HA 0.070 4.730 4.660 -0.000 0.000 0.335 81 W C -0.406 175.900 176.519 -0.355 0.000 1.382 81 W CA 1.253 58.115 57.345 -0.805 0.000 1.305 81 W CB 0.509 29.715 29.460 -0.425 0.000 1.283 81 W HN 0.610 nan 8.180 nan 0.000 0.567 82 S N 4.966 120.193 115.700 -0.788 0.000 2.779 82 S HA 0.620 5.089 4.470 -0.000 0.000 0.293 82 S C 0.477 174.495 174.600 -0.971 0.000 1.150 82 S CA -0.488 57.367 58.200 -0.574 0.000 1.057 82 S CB 1.328 64.355 63.200 -0.290 0.000 1.021 82 S HN 0.915 nan 8.310 nan 0.000 0.485 83 A N 3.349 125.512 122.820 -1.095 0.000 1.859 83 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 83 A C 0.808 178.142 177.584 -0.417 0.000 1.242 83 A CA 1.663 53.211 52.037 -0.815 0.000 0.661 83 A CB -1.218 17.658 19.000 -0.206 0.000 0.842 83 A HN 0.887 nan 8.150 nan 0.000 0.455 84 D N 0.218 120.479 120.400 -0.232 0.000 2.399 84 D HA 0.359 4.999 4.640 -0.000 0.000 0.241 84 D C 0.506 176.736 176.300 -0.117 0.000 1.133 84 D CA 0.736 54.660 54.000 -0.127 0.000 0.890 84 D CB 0.297 41.051 40.800 -0.077 0.000 1.201 84 D HN 0.392 nan 8.370 nan 0.000 0.432 85 G N 1.108 109.893 108.800 -0.025 0.000 2.313 85 G HA2 0.412 4.372 3.960 -0.000 0.000 0.250 85 G HA3 0.412 4.372 3.960 -0.000 0.000 0.250 85 G C -0.265 174.689 174.900 0.089 0.000 1.281 85 G CA -0.173 44.962 45.100 0.057 0.000 0.917 85 G HN 0.360 nan 8.290 nan 0.000 0.501 86 L N 3.520 124.783 121.223 0.066 0.000 2.466 86 L HA 0.330 4.669 4.340 -0.000 0.000 0.258 86 L C -2.416 174.500 176.870 0.078 0.000 0.973 86 L CA -2.148 52.711 54.840 0.031 0.000 0.826 86 L CB 3.116 45.147 42.059 -0.048 0.000 1.372 86 L HN 0.302 nan 8.230 nan 0.000 0.409 87 P HA -0.051 nan 4.420 nan 0.000 0.266 87 P C -0.387 176.928 177.300 0.024 0.000 1.180 87 P CA 0.409 63.550 63.100 0.068 0.000 0.765 87 P CB 0.189 31.899 31.700 0.018 0.000 0.806 88 N N -0.825 117.886 118.700 0.018 0.000 2.707 88 N HA -0.176 4.563 4.740 -0.000 0.000 0.253 88 N C -0.029 175.522 175.510 0.070 0.000 0.998 88 N CA 1.572 54.487 53.050 -0.225 0.000 0.751 88 N CB -1.018 37.182 38.487 -0.478 0.000 0.920 88 N HN 0.644 nan 8.380 nan 0.000 0.539 89 T N -3.414 111.377 114.554 0.395 0.000 2.590 89 T HA 0.774 5.124 4.350 -0.000 0.000 0.282 89 T C -1.041 173.887 174.700 0.380 0.000 0.989 89 T CA -0.496 61.776 62.100 0.287 0.000 1.091 89 T CB 1.916 70.781 68.868 -0.005 0.000 1.460 89 T HN 0.475 nan 8.240 nan 0.000 0.499 90 Y N -0.833 119.497 120.300 0.049 0.000 2.583 90 Y HA 0.768 5.318 4.550 -0.000 0.000 0.330 90 Y C -1.557 174.200 175.900 -0.239 0.000 1.185 90 Y CA -1.337 56.737 58.100 -0.044 0.000 1.107 90 Y CB 0.353 38.807 38.460 -0.011 0.000 1.344 90 Y HN 0.939 nan 8.280 nan 0.000 0.463 91 N N 0.803 119.475 118.700 -0.046 0.000 2.432 91 N HA 0.835 5.575 4.740 -0.000 0.000 0.292 91 N C -1.157 174.418 175.510 0.108 0.000 1.193 91 N CA 0.299 53.200 53.050 -0.248 0.000 0.878 91 N CB 2.267 40.615 38.487 -0.231 0.000 1.252 91 N HN 1.052 nan 8.380 nan 0.000 0.520 92 T N -1.375 113.317 114.554 0.230 0.000 2.864 92 T HA 0.629 4.979 4.350 -0.000 0.000 0.299 92 T C -0.764 174.049 174.700 0.188 0.000 1.166 92 T CA -0.737 61.512 62.100 0.248 0.000 1.007 92 T CB 0.614 69.665 68.868 0.305 0.000 1.219 92 T HN 0.328 nan 8.240 nan 0.000 0.506 93 I N 1.684 122.318 120.570 0.106 0.000 2.493 93 I HA 0.468 4.637 4.170 -0.000 0.000 0.279 93 I C -1.213 174.945 176.117 0.068 0.000 1.045 93 I CA -0.703 60.645 61.300 0.080 0.000 1.106 93 I CB 1.160 39.211 38.000 0.084 0.000 1.216 93 I HN 0.559 nan 8.210 nan 0.000 0.459 94 I N 4.807 125.365 120.570 -0.020 0.000 2.548 94 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 94 I C 0.390 176.490 176.117 -0.029 0.000 1.103 94 I CA -0.564 60.676 61.300 -0.100 0.000 1.049 94 I CB 2.286 40.002 38.000 -0.474 0.000 1.232 94 I HN 0.512 nan 8.210 nan 0.000 0.429 95 S N 5.270 121.012 115.700 0.069 0.000 2.584 95 S HA 0.213 4.683 4.470 -0.000 0.000 0.270 95 S C 1.204 175.803 174.600 -0.002 0.000 1.346 95 S CA -0.411 57.813 58.200 0.039 0.000 1.018 95 S CB 1.392 64.660 63.200 0.114 0.000 0.899 95 S HN 0.833 nan 8.310 nan 0.000 0.542 96 R N 0.414 120.908 120.500 -0.010 0.000 2.159 96 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 96 R C 1.207 177.495 176.300 -0.020 0.000 1.131 96 R CA 1.363 57.450 56.100 -0.022 0.000 0.982 96 R CB -0.295 29.994 30.300 -0.018 0.000 0.868 96 R HN 0.692 nan 8.270 nan 0.000 0.453 97 M N -0.534 119.070 119.600 0.005 0.000 2.618 97 M HA 0.128 4.607 4.480 -0.000 0.000 0.240 97 M C 1.076 177.386 176.300 0.016 0.000 1.123 97 M CA 0.997 56.305 55.300 0.013 0.000 1.060 97 M CB 0.118 32.739 32.600 0.035 0.000 1.535 97 M HN 0.468 nan 8.290 nan 0.000 0.507 98 G N 1.032 109.837 108.800 0.008 0.000 2.132 98 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.234 98 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.234 98 G C 0.004 175.031 174.900 0.212 0.000 0.989 98 G CA -0.181 44.938 45.100 0.033 0.000 0.676 98 G HN 0.492 nan 8.290 nan 0.000 0.522 99 Q N -0.783 119.144 119.800 0.212 0.000 2.256 99 Q HA 0.476 4.816 4.340 -0.000 0.000 0.254 99 Q C -0.563 175.678 176.000 0.401 0.000 0.916 99 Q CA -0.634 55.326 55.803 0.263 0.000 0.932 99 Q CB 0.835 29.676 28.738 0.172 0.000 1.207 99 Q HN 0.337 nan 8.270 nan 0.000 0.426 100 W N 2.459 123.753 121.300 -0.011 0.000 2.361 100 W HA 0.250 4.910 4.660 -0.000 0.000 0.309 100 W C -0.148 176.379 176.519 0.015 0.000 1.122 100 W CA -0.386 57.005 57.345 0.076 0.000 1.208 100 W CB 0.262 29.744 29.460 0.035 0.000 1.246 100 W HN 0.736 nan 8.180 nan 0.000 0.490 101 Y N 1.029 121.471 120.300 0.236 0.000 2.609 101 Y HA 0.348 4.898 4.550 -0.000 0.000 0.281 101 Y C 0.797 176.846 175.900 0.249 0.000 1.132 101 Y CA -0.070 58.164 58.100 0.223 0.000 1.264 101 Y CB 0.370 38.929 38.460 0.164 0.000 1.325 101 Y HN 0.248 nan 8.280 nan 0.000 0.514 102 M N -0.179 119.615 119.600 0.324 0.000 2.534 102 M HA 0.452 4.932 4.480 -0.000 0.000 0.280 102 M C -2.449 173.879 176.300 0.046 0.000 1.217 102 M CA -0.433 54.939 55.300 0.121 0.000 0.893 102 M CB 2.170 34.822 32.600 0.086 0.000 1.730 102 M HN -0.025 nan 8.290 nan 0.000 0.483 103 I N 3.015 123.550 120.570 -0.059 0.000 2.466 103 I HA 0.253 4.423 4.170 -0.000 0.000 0.279 103 I C -1.187 174.857 176.117 -0.122 0.000 1.033 103 I CA -0.513 60.769 61.300 -0.029 0.000 1.123 103 I CB 1.557 39.552 38.000 -0.009 0.000 1.237 103 I HN 0.560 nan 8.210 nan 0.000 0.460 104 D N 7.924 128.286 120.400 -0.064 0.000 2.411 104 D HA 0.340 4.980 4.640 -0.000 0.000 0.225 104 D C -0.252 176.046 176.300 -0.003 0.000 1.156 104 D CA -0.132 53.806 54.000 -0.103 0.000 0.874 104 D CB 0.742 41.505 40.800 -0.061 0.000 1.034 104 D HN 0.337 nan 8.370 nan 0.000 0.502 105 I N 4.240 124.778 120.570 -0.054 0.000 2.282 105 I HA 0.116 4.286 4.170 -0.000 0.000 0.290 105 I C 0.327 176.501 176.117 0.094 0.000 1.090 105 I CA -0.739 60.560 61.300 -0.001 0.000 1.231 105 I CB 0.803 38.713 38.000 -0.151 0.000 1.434 105 I HN 0.317 nan 8.210 nan 0.000 0.487 106 C N 7.260 126.665 119.300 0.175 0.000 2.394 106 C HA 0.341 4.801 4.460 -0.000 0.000 0.362 106 C C 1.503 176.630 174.990 0.228 0.000 1.268 106 C CA -0.381 58.742 59.018 0.176 0.000 1.828 106 C CB -0.426 27.399 27.740 0.141 0.000 2.442 106 C HN 0.861 nan 8.230 nan 0.000 0.549 107 L N 5.011 126.332 121.223 0.162 0.000 2.200 107 L HA 0.396 4.736 4.340 -0.000 0.000 0.200 107 L C 1.526 178.473 176.870 0.128 0.000 1.072 107 L CA 1.061 56.008 54.840 0.179 0.000 0.787 107 L CB -0.522 41.607 42.059 0.116 0.000 0.957 107 L HN 0.901 nan 8.230 nan 0.000 0.459 108 G N -2.523 106.337 108.800 0.100 0.000 2.427 108 G HA2 0.364 4.324 3.960 -0.000 0.000 0.306 108 G HA3 0.364 4.324 3.960 -0.000 0.000 0.306 108 G C -2.246 172.779 174.900 0.208 0.000 1.280 108 G CA -0.500 44.712 45.100 0.188 0.000 0.837 108 G HN -0.240 nan 8.290 nan 0.000 0.482 109 Y N 0.270 120.539 120.300 -0.052 0.000 2.425 109 Y HA 0.640 5.190 4.550 -0.000 0.000 0.344 109 Y C 0.278 176.149 175.900 -0.048 0.000 0.969 109 Y CA -1.055 57.008 58.100 -0.062 0.000 1.052 109 Y CB 2.568 40.992 38.460 -0.059 0.000 1.215 109 Y HN 0.233 nan 8.280 nan 0.000 0.451 110 K N 2.629 123.063 120.400 0.057 0.000 2.606 110 K HA 0.521 4.841 4.320 -0.000 0.000 0.196 110 K C 0.342 176.956 176.600 0.024 0.000 1.048 110 K CA 0.127 56.431 56.287 0.029 0.000 1.017 110 K CB 0.920 33.416 32.500 -0.006 0.000 1.413 110 K HN 0.985 nan 8.250 nan 0.000 0.568 111 G N 2.093 110.924 108.800 0.052 0.000 3.405 111 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 111 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 111 G C 0.534 175.475 174.900 0.069 0.000 1.852 111 G CA 0.310 45.434 45.100 0.040 0.000 1.510 111 G HN 0.423 nan 8.290 nan 0.000 0.570 112 K N 0.727 121.167 120.400 0.067 0.000 2.658 112 K HA 0.199 4.519 4.320 -0.000 0.000 0.202 112 K C 1.337 177.985 176.600 0.080 0.000 1.563 112 K CA 0.576 56.923 56.287 0.102 0.000 1.129 112 K CB 0.493 33.023 32.500 0.050 0.000 1.507 112 K HN 0.725 nan 8.250 nan 0.000 0.581 113 R N 1.564 122.036 120.500 -0.047 0.000 2.726 113 R HA 0.221 4.561 4.340 -0.000 0.000 0.272 113 R C -0.671 175.325 176.300 -0.507 0.000 1.097 113 R CA -0.374 55.607 56.100 -0.198 0.000 1.198 113 R CB 0.382 30.591 30.300 -0.152 0.000 1.114 113 R HN -0.170 nan 8.270 nan 0.000 0.550 114 K N 0.545 120.520 120.400 -0.708 0.000 2.118 114 K HA 0.302 4.622 4.320 -0.000 0.000 0.267 114 K C -0.369 175.798 176.600 -0.722 0.000 0.991 114 K CA -0.781 54.865 56.287 -1.068 0.000 0.916 114 K CB 1.100 32.881 32.500 -1.198 0.000 1.041 114 K HN 0.403 nan 8.250 nan 0.000 0.455 115 I N 5.224 125.482 120.570 -0.519 0.000 2.310 115 I HA 0.151 4.320 4.170 -0.000 0.000 0.287 115 I C 0.343 176.370 176.117 -0.150 0.000 1.073 115 I CA 0.086 61.237 61.300 -0.248 0.000 1.216 115 I CB -0.737 37.196 38.000 -0.113 0.000 1.415 115 I HN 0.749 nan 8.210 nan 0.000 0.480 116 H N 2.400 121.392 119.070 -0.130 0.000 3.038 116 H HA 0.668 5.224 4.556 -0.000 0.000 0.289 116 H C -0.958 174.278 175.328 -0.153 0.000 1.510 116 H CA -0.927 55.049 56.048 -0.120 0.000 1.227 116 H CB 2.042 31.737 29.762 -0.111 0.000 1.880 116 H HN 0.137 nan 8.280 nan 0.000 0.594 117 T N 1.656 116.169 114.554 -0.068 0.000 3.050 117 T HA 0.330 4.680 4.350 -0.000 0.000 0.310 117 T C -0.882 173.626 174.700 -0.319 0.000 0.978 117 T CA -0.585 61.369 62.100 -0.243 0.000 1.013 117 T CB 1.318 70.007 68.868 -0.298 0.000 1.000 117 T HN 0.395 nan 8.240 nan 0.000 0.447 118 V N 4.862 124.533 119.914 -0.405 0.000 2.612 118 V HA 0.627 4.747 4.120 -0.000 0.000 0.301 118 V C -0.120 175.661 176.094 -0.522 0.000 1.046 118 V CA -0.860 61.135 62.300 -0.510 0.000 0.946 118 V CB 1.787 33.224 31.823 -0.642 0.000 1.003 118 V HN 0.756 nan 8.190 nan 0.000 0.459 119 I N 3.301 123.538 120.570 -0.554 0.000 2.465 119 I HA 0.541 4.711 4.170 -0.000 0.000 0.291 119 I C -1.142 174.674 176.117 -0.501 0.000 1.014 119 I CA -0.474 60.612 61.300 -0.358 0.000 1.093 119 I CB 1.740 39.727 38.000 -0.023 0.000 1.267 119 I HN 0.526 nan 8.210 nan 0.000 0.431 120 Y N 2.176 122.404 120.300 -0.119 0.000 2.633 120 Y HA 0.389 4.939 4.550 -0.000 0.000 0.339 120 Y C -0.341 175.625 175.900 0.110 0.000 1.045 120 Y CA -0.944 57.116 58.100 -0.066 0.000 1.098 120 Y CB 1.464 39.745 38.460 -0.298 0.000 1.296 120 Y HN 0.377 nan 8.280 nan 0.000 0.494 121 D N 0.028 120.643 120.400 0.360 0.000 2.373 121 D HA 0.147 4.787 4.640 -0.000 0.000 0.227 121 D C 0.591 177.064 176.300 0.288 0.000 1.091 121 D CA -0.178 53.973 54.000 0.252 0.000 0.840 121 D CB 1.368 42.225 40.800 0.095 0.000 1.060 121 D HN 0.568 nan 8.370 nan 0.000 0.502 122 S N 3.188 119.101 115.700 0.356 0.000 2.515 122 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 122 S C 1.748 176.423 174.600 0.125 0.000 0.987 122 S CA 0.027 58.418 58.200 0.317 0.000 0.936 122 S CB -0.100 63.311 63.200 0.351 0.000 0.766 122 S HN 0.465 nan 8.310 nan 0.000 0.528 123 L N 0.848 122.021 121.223 -0.084 0.000 2.465 123 L HA 0.232 4.572 4.340 -0.000 0.000 0.224 123 L C 1.876 178.664 176.870 -0.137 0.000 1.145 123 L CA 1.279 55.963 54.840 -0.260 0.000 0.834 123 L CB -0.423 41.371 42.059 -0.442 0.000 0.944 123 L HN 0.057 nan 8.230 nan 0.000 0.451 124 K N -0.456 119.903 120.400 -0.068 0.000 2.314 124 K HA 0.027 4.347 4.320 -0.000 0.000 0.198 124 K C 1.796 178.389 176.600 -0.013 0.000 1.045 124 K CA 0.741 56.986 56.287 -0.071 0.000 0.988 124 K CB 0.169 32.628 32.500 -0.069 0.000 0.783 124 K HN 0.389 nan 8.250 nan 0.000 0.484 125 K N -0.035 120.377 120.400 0.019 0.000 2.244 125 K HA 0.205 4.525 4.320 -0.000 0.000 0.200 125 K C 0.562 177.193 176.600 0.050 0.000 1.052 125 K CA 0.335 56.627 56.287 0.007 0.000 0.980 125 K CB 0.526 32.997 32.500 -0.048 0.000 0.838 125 K HN -0.057 nan 8.250 nan 0.000 0.481 126 L N 3.264 124.546 121.223 0.098 0.000 2.581 126 L HA 0.251 4.591 4.340 -0.000 0.000 0.241 126 L C -2.273 174.711 176.870 0.189 0.000 1.265 126 L CA -1.571 53.424 54.840 0.259 0.000 0.954 126 L CB 1.340 43.537 42.059 0.230 0.000 1.269 126 L HN -0.137 nan 8.230 nan 0.000 0.475 127 P HA -0.020 nan 4.420 nan 0.000 0.233 127 P C -0.942 175.717 177.300 -1.068 0.000 1.576 127 P CA 0.682 63.410 63.100 -0.619 0.000 0.962 127 P CB -0.722 30.610 31.700 -0.614 0.000 1.859 128 F N -0.890 119.130 119.950 0.118 0.000 2.641 128 F HA 0.448 4.975 4.527 -0.000 0.000 0.308 128 F C -2.481 173.446 175.800 0.211 0.000 1.105 128 F CA -3.120 54.952 58.000 0.119 0.000 0.964 128 F CB 0.677 39.737 39.000 0.101 0.000 1.294 128 F HN -0.259 nan 8.300 nan 0.000 0.442 129 P HA 0.069 nan 4.420 nan 0.000 0.268 129 P C 0.925 178.285 177.300 0.101 0.000 1.208 129 P CA -0.034 63.194 63.100 0.214 0.000 0.777 129 P CB 0.759 32.525 31.700 0.110 0.000 0.875 130 V N 1.921 121.817 119.914 -0.029 0.000 2.453 130 V HA -0.269 3.850 4.120 -0.000 0.000 0.252 130 V C 2.080 178.094 176.094 -0.134 0.000 1.068 130 V CA 1.961 64.124 62.300 -0.229 0.000 1.070 130 V CB -0.860 30.836 31.823 -0.213 0.000 0.664 130 V HN 0.572 nan 8.190 nan 0.000 0.461 131 K N 0.152 120.517 120.400 -0.057 0.000 2.103 131 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 131 K C 2.159 178.746 176.600 -0.020 0.000 1.052 131 K CA 1.140 57.403 56.287 -0.040 0.000 0.945 131 K CB -0.278 32.208 32.500 -0.023 0.000 0.722 131 K HN 0.381 nan 8.250 nan 0.000 0.443 132 K N 0.333 120.741 120.400 0.013 0.000 2.103 132 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 132 K C 1.881 178.483 176.600 0.004 0.000 1.052 132 K CA 1.023 57.331 56.287 0.035 0.000 0.945 132 K CB -0.025 32.539 32.500 0.107 0.000 0.722 132 K HN 0.036 nan 8.250 nan 0.000 0.443 133 I N 1.024 121.562 120.570 -0.053 0.000 2.179 133 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 133 I C 2.481 178.517 176.117 -0.135 0.000 1.088 133 I CA 1.219 62.392 61.300 -0.211 0.000 1.357 133 I CB -0.421 37.315 38.000 -0.441 0.000 1.051 133 I HN 0.243 nan 8.210 nan 0.000 0.409 134 A N 0.845 123.590 122.820 -0.125 0.000 1.865 134 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 134 A C 2.408 180.003 177.584 0.017 0.000 1.191 134 A CA 2.251 54.248 52.037 -0.066 0.000 0.623 134 A CB -0.632 18.326 19.000 -0.070 0.000 0.826 134 A HN 0.384 nan 8.150 nan 0.000 0.444 135 K N -0.704 119.707 120.400 0.017 0.000 1.985 135 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 135 K C 1.448 178.076 176.600 0.047 0.000 1.047 135 K CA 1.792 58.094 56.287 0.025 0.000 0.932 135 K CB -0.331 32.176 32.500 0.012 0.000 0.716 135 K HN 0.344 nan 8.250 nan 0.000 0.439 136 D N -0.119 120.323 120.400 0.070 0.000 2.178 136 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 136 D C 1.440 177.761 176.300 0.036 0.000 0.980 136 D CA 1.066 55.087 54.000 0.035 0.000 0.842 136 D CB -0.107 40.687 40.800 -0.011 0.000 0.948 136 D HN 0.236 nan 8.370 nan 0.000 0.472 137 F N 0.268 120.151 119.950 -0.111 0.000 2.776 137 F HA 0.207 4.734 4.527 -0.000 0.000 0.300 137 F C 0.695 176.459 175.800 -0.060 0.000 1.116 137 F CA -0.094 57.854 58.000 -0.087 0.000 1.375 137 F CB -0.042 38.905 39.000 -0.088 0.000 1.109 137 F HN -0.260 nan 8.300 nan 0.000 0.585 138 K N 0.934 121.402 120.400 0.113 0.000 3.162 138 K HA -0.186 4.133 4.320 -0.000 0.000 0.268 138 K C -0.756 175.875 176.600 0.053 0.000 1.062 138 K CA 0.145 56.463 56.287 0.052 0.000 0.769 138 K CB -2.067 30.445 32.500 0.020 0.000 1.274 138 K HN 0.248 nan 8.250 nan 0.000 0.478 139 L N 0.800 122.054 121.223 0.052 0.000 2.309 139 L HA 0.258 4.598 4.340 -0.000 0.000 0.282 139 L C 0.862 177.729 176.870 -0.004 0.000 1.036 139 L CA -0.861 53.991 54.840 0.020 0.000 0.806 139 L CB 1.601 43.657 42.059 -0.006 0.000 1.220 139 L HN 0.003 nan 8.230 nan 0.000 0.429 140 T N 2.428 116.977 114.554 -0.008 0.000 2.822 140 T HA 0.147 4.497 4.350 -0.000 0.000 0.288 140 T C -0.179 174.508 174.700 -0.022 0.000 0.991 140 T CA 0.200 62.292 62.100 -0.013 0.000 1.176 140 T CB 0.658 69.518 68.868 -0.013 0.000 0.951 140 T HN 0.323 nan 8.240 nan 0.000 0.526 141 V N 5.986 125.893 119.914 -0.012 0.000 2.709 141 V HA 0.504 4.623 4.120 -0.000 0.000 0.308 141 V C -0.594 175.511 176.094 0.019 0.000 1.062 141 V CA -1.109 61.186 62.300 -0.008 0.000 0.901 141 V CB 1.685 33.496 31.823 -0.019 0.000 1.003 141 V HN 0.792 nan 8.190 nan 0.000 0.425 142 L N 6.235 127.491 121.223 0.054 0.000 2.380 142 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 142 L C 0.462 177.412 176.870 0.134 0.000 1.138 142 L CA -0.167 54.736 54.840 0.105 0.000 0.832 142 L CB 0.536 42.702 42.059 0.177 0.000 1.124 142 L HN 0.547 nan 8.230 nan 0.000 0.454 143 K N 2.544 123.008 120.400 0.107 0.000 2.322 143 K HA 0.575 4.895 4.320 -0.000 0.000 0.283 143 K C 0.452 177.140 176.600 0.147 0.000 1.042 143 K CA 0.197 56.535 56.287 0.084 0.000 0.958 143 K CB 1.132 33.661 32.500 0.048 0.000 0.984 143 K HN 0.853 nan 8.250 nan 0.000 0.473 144 G N 1.866 110.706 108.800 0.067 0.000 2.342 144 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.220 144 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.220 144 G C -1.494 173.272 174.900 -0.224 0.000 1.243 144 G CA -0.672 44.451 45.100 0.037 0.000 1.083 144 G HN 0.631 nan 8.290 nan 0.000 0.500 145 D N -1.429 118.698 120.400 -0.454 0.000 2.755 145 D HA 0.393 5.032 4.640 -0.000 0.000 0.277 145 D C -0.237 175.626 176.300 -0.729 0.000 1.261 145 D CA -0.479 53.027 54.000 -0.824 0.000 0.759 145 D CB 1.963 42.447 40.800 -0.526 0.000 1.279 145 D HN 0.546 nan 8.370 nan 0.000 0.420 146 I N 0.961 121.160 120.570 -0.618 0.000 2.779 146 I HA 0.019 4.189 4.170 -0.000 0.000 0.285 146 I C 0.753 176.702 176.117 -0.281 0.000 1.134 146 I CA 0.114 61.330 61.300 -0.140 0.000 1.398 146 I CB 0.470 38.601 38.000 0.218 0.000 1.404 146 I HN 0.165 nan 8.210 nan 0.000 0.587 147 D N 5.281 125.646 120.400 -0.059 0.000 2.422 147 D HA 0.050 4.690 4.640 -0.000 0.000 0.227 147 D C 0.462 176.745 176.300 -0.028 0.000 1.190 147 D CA -0.002 53.934 54.000 -0.108 0.000 0.905 147 D CB 0.321 41.111 40.800 -0.017 0.000 1.034 147 D HN 0.393 nan 8.370 nan 0.000 0.507 148 Y N 1.971 122.155 120.300 -0.194 0.000 2.688 148 Y HA -0.071 4.479 4.550 -0.000 0.000 0.311 148 Y C 0.942 176.523 175.900 -0.531 0.000 1.185 148 Y CA 0.068 57.968 58.100 -0.334 0.000 1.336 148 Y CB 0.301 38.513 38.460 -0.413 0.000 1.015 148 Y HN 0.414 nan 8.280 nan 0.000 0.522 149 H N -0.400 118.707 119.070 0.062 0.000 2.637 149 H HA 0.275 4.831 4.556 -0.000 0.000 0.245 149 H C -0.432 174.859 175.328 -0.061 0.000 1.190 149 H CA -0.302 55.745 56.048 -0.002 0.000 0.934 149 H CB 0.256 30.023 29.762 0.008 0.000 1.950 149 H HN 0.212 nan 8.280 nan 0.000 0.614 150 K N 1.931 122.304 120.400 -0.046 0.000 2.464 150 K HA 0.170 4.490 4.320 -0.000 0.000 0.252 150 K C 0.049 176.492 176.600 -0.261 0.000 1.000 150 K CA -0.373 55.841 56.287 -0.121 0.000 0.951 150 K CB 1.933 34.355 32.500 -0.129 0.000 1.183 150 K HN 0.230 nan 8.250 nan 0.000 0.445 151 E N 2.651 122.739 120.200 -0.185 0.000 3.056 151 E HA -0.181 4.169 4.350 -0.000 0.000 0.264 151 E C -0.454 175.904 176.600 -0.403 0.000 0.899 151 E CA 1.012 57.278 56.400 -0.224 0.000 0.966 151 E CB 0.365 29.992 29.700 -0.122 0.000 0.913 151 E HN 0.266 nan 8.360 nan 0.000 0.522 152 R N 4.295 124.509 120.500 -0.478 0.000 2.467 152 R HA 0.280 4.620 4.340 -0.000 0.000 0.299 152 R C -2.259 173.892 176.300 -0.248 0.000 1.120 152 R CA -1.599 54.106 56.100 -0.657 0.000 0.940 152 R CB 1.429 31.020 30.300 -1.182 0.000 1.161 152 R HN 0.389 nan 8.270 nan 0.000 0.506 153 P HA 0.122 nan 4.420 nan 0.000 0.276 153 P C 0.082 177.435 177.300 0.088 0.000 1.252 153 P CA -0.493 62.617 63.100 0.016 0.000 0.802 153 P CB 0.949 32.671 31.700 0.036 0.000 1.035 154 V N 0.975 120.942 119.914 0.089 0.000 2.644 154 V HA 0.180 4.300 4.120 -0.000 0.000 0.305 154 V C 1.783 177.958 176.094 0.135 0.000 1.053 154 V CA 1.900 64.272 62.300 0.120 0.000 1.186 154 V CB -0.667 31.214 31.823 0.097 0.000 0.895 154 V HN 1.126 nan 8.190 nan 0.000 0.490 155 G N 3.418 112.317 108.800 0.164 0.000 2.141 155 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 155 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 155 G C -0.015 174.981 174.900 0.159 0.000 0.982 155 G CA 0.147 45.332 45.100 0.142 0.000 0.662 155 G HN 1.144 nan 8.290 nan 0.000 0.527 156 Y N 1.336 121.682 120.300 0.078 0.000 2.788 156 Y HA 0.353 4.903 4.550 -0.000 0.000 0.341 156 Y C 0.800 176.756 175.900 0.093 0.000 1.258 156 Y CA 0.608 58.743 58.100 0.058 0.000 1.503 156 Y CB 0.573 39.045 38.460 0.019 0.000 1.325 156 Y HN 0.221 nan 8.280 nan 0.000 0.614 157 K N 7.527 127.466 120.400 -0.768 0.000 2.264 157 K HA 0.337 4.657 4.320 -0.000 0.000 0.277 157 K C -0.845 175.236 176.600 -0.863 0.000 1.067 157 K CA -0.437 55.497 56.287 -0.587 0.000 0.900 157 K CB 0.136 32.428 32.500 -0.347 0.000 1.124 157 K HN 0.749 nan 8.250 nan 0.000 0.469 158 I N 4.816 125.197 120.570 -0.315 0.000 2.662 158 I HA -0.081 4.089 4.170 -0.000 0.000 0.285 158 I C 1.142 177.256 176.117 -0.006 0.000 1.161 158 I CA 0.127 61.433 61.300 0.010 0.000 1.415 158 I CB 0.443 38.555 38.000 0.187 0.000 1.385 158 I HN 0.691 nan 8.210 nan 0.000 0.552 159 T N 3.938 118.535 114.554 0.071 0.000 2.860 159 T HA 0.161 4.511 4.350 -0.000 0.000 0.299 159 T C -1.700 173.054 174.700 0.089 0.000 1.045 159 T CA -1.449 60.684 62.100 0.056 0.000 1.071 159 T CB 1.112 70.041 68.868 0.101 0.000 0.985 159 T HN 0.341 nan 8.240 nan 0.000 0.537 160 P HA -0.068 nan 4.420 nan 0.000 0.219 160 P C 1.256 178.603 177.300 0.078 0.000 1.146 160 P CA 1.060 64.167 63.100 0.012 0.000 0.808 160 P CB 0.058 31.726 31.700 -0.052 0.000 0.779 161 E N 0.023 120.249 120.200 0.043 0.000 2.107 161 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 161 E C 1.718 178.314 176.600 -0.008 0.000 0.982 161 E CA 0.865 57.243 56.400 -0.037 0.000 0.809 161 E CB -0.489 29.192 29.700 -0.032 0.000 0.756 161 E HN 0.466 nan 8.360 nan 0.000 0.459 162 E N 0.256 120.569 120.200 0.188 0.000 2.347 162 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 162 E C 1.609 178.353 176.600 0.239 0.000 1.008 162 E CA 0.432 57.031 56.400 0.332 0.000 0.852 162 E CB -0.106 29.866 29.700 0.453 0.000 0.783 162 E HN 0.284 nan 8.360 nan 0.000 0.505 163 Y N 1.666 122.001 120.300 0.058 0.000 2.133 163 Y HA -0.175 4.374 4.550 -0.000 0.000 0.287 163 Y C 2.422 178.313 175.900 -0.014 0.000 1.134 163 Y CA 1.565 59.671 58.100 0.010 0.000 1.133 163 Y CB -0.310 38.144 38.460 -0.009 0.000 0.987 163 Y HN -0.002 nan 8.280 nan 0.000 0.502 164 A N -0.812 122.045 122.820 0.063 0.000 1.972 164 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 164 A C 2.101 179.643 177.584 -0.069 0.000 1.169 164 A CA 1.557 53.558 52.037 -0.060 0.000 0.635 164 A CB -1.399 17.542 19.000 -0.098 0.000 0.810 164 A HN 0.726 nan 8.150 nan 0.000 0.446 165 Y N -0.421 119.854 120.300 -0.041 0.000 2.163 165 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 165 Y C 2.376 178.212 175.900 -0.108 0.000 1.136 165 Y CA 0.619 58.689 58.100 -0.050 0.000 1.147 165 Y CB -0.025 38.437 38.460 0.004 0.000 0.987 165 Y HN 0.209 nan 8.280 nan 0.000 0.509 166 I N 0.584 121.167 120.570 0.021 0.000 2.179 166 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 166 I C 2.279 178.271 176.117 -0.209 0.000 1.088 166 I CA 1.531 62.755 61.300 -0.126 0.000 1.357 166 I CB -1.188 36.682 38.000 -0.217 0.000 1.051 166 I HN 0.199 nan 8.210 nan 0.000 0.409 167 K N 1.081 121.291 120.400 -0.316 0.000 2.032 167 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 167 K C 2.018 178.464 176.600 -0.257 0.000 1.048 167 K CA 1.839 57.903 56.287 -0.372 0.000 0.927 167 K CB -0.203 32.011 32.500 -0.476 0.000 0.712 167 K HN 0.331 nan 8.250 nan 0.000 0.441 168 N N 0.140 118.741 118.700 -0.165 0.000 2.069 168 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 168 N C 1.277 176.716 175.510 -0.119 0.000 1.031 168 N CA 1.464 54.446 53.050 -0.113 0.000 0.852 168 N CB 0.007 38.478 38.487 -0.026 0.000 1.018 168 N HN 0.223 nan 8.380 nan 0.000 0.423 169 D N 1.004 121.343 120.400 -0.102 0.000 2.104 169 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 169 D C 2.064 178.279 176.300 -0.143 0.000 0.994 169 D CA 1.332 55.265 54.000 -0.112 0.000 0.830 169 D CB -0.178 40.569 40.800 -0.089 0.000 0.959 169 D HN 0.589 nan 8.370 nan 0.000 0.452 170 I N -1.027 119.451 120.570 -0.153 0.000 2.406 170 I HA -0.124 4.046 4.170 -0.000 0.000 0.249 170 I C 2.476 178.473 176.117 -0.200 0.000 1.122 170 I CA 0.890 62.099 61.300 -0.151 0.000 1.431 170 I CB -0.507 37.416 38.000 -0.129 0.000 1.087 170 I HN -0.131 nan 8.210 nan 0.000 0.424 171 Q N 1.246 120.901 119.800 -0.243 0.000 2.124 171 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 171 Q C 2.340 178.180 176.000 -0.267 0.000 0.977 171 Q CA 1.754 57.371 55.803 -0.310 0.000 0.850 171 Q CB 0.096 28.664 28.738 -0.282 0.000 0.901 171 Q HN 0.523 nan 8.270 nan 0.000 0.429 172 I N 1.196 121.641 120.570 -0.207 0.000 2.052 172 I HA -0.326 3.844 4.170 -0.000 0.000 0.235 172 I C 2.338 178.315 176.117 -0.234 0.000 1.046 172 I CA 1.323 62.503 61.300 -0.199 0.000 1.308 172 I CB -1.401 36.478 38.000 -0.201 0.000 1.031 172 I HN 0.332 nan 8.210 nan 0.000 0.395 173 I N 1.174 121.595 120.570 -0.249 0.000 2.300 173 I HA -0.296 3.874 4.170 -0.000 0.000 0.252 173 I C 2.746 178.760 176.117 -0.171 0.000 1.119 173 I CA 1.693 62.852 61.300 -0.236 0.000 1.384 173 I CB -1.644 36.245 38.000 -0.184 0.000 1.062 173 I HN 0.210 nan 8.210 nan 0.000 0.426 174 A N 0.461 123.165 122.820 -0.193 0.000 1.898 174 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 174 A C 2.282 179.802 177.584 -0.106 0.000 1.181 174 A CA 1.391 53.309 52.037 -0.199 0.000 0.620 174 A CB -0.512 18.216 19.000 -0.453 0.000 0.819 174 A HN 0.474 nan 8.150 nan 0.000 0.442 175 E N -0.309 119.817 120.200 -0.122 0.000 2.072 175 E HA -0.084 4.265 4.350 -0.000 0.000 0.191 175 E C 2.318 178.936 176.600 0.029 0.000 0.985 175 E CA 0.878 57.311 56.400 0.055 0.000 0.801 175 E CB -0.252 29.468 29.700 0.035 0.000 0.750 175 E HN 0.610 nan 8.360 nan 0.000 0.452 176 A N 1.186 123.948 122.820 -0.097 0.000 1.898 176 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 176 A C 2.181 179.730 177.584 -0.059 0.000 1.181 176 A CA 0.858 52.804 52.037 -0.152 0.000 0.620 176 A CB -0.542 18.149 19.000 -0.514 0.000 0.819 176 A HN 0.115 nan 8.150 nan 0.000 0.442 177 L N -1.081 120.100 121.223 -0.069 0.000 2.017 177 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 177 L C 2.557 179.481 176.870 0.091 0.000 1.073 177 L CA 1.268 56.072 54.840 -0.060 0.000 0.745 177 L CB -0.488 41.558 42.059 -0.022 0.000 0.894 177 L HN 0.479 nan 8.230 nan 0.000 0.432 178 L N 0.289 121.625 121.223 0.188 0.000 2.021 178 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 178 L C 2.347 179.322 176.870 0.175 0.000 1.074 178 L CA 1.868 56.852 54.840 0.239 0.000 0.760 178 L CB -0.421 41.759 42.059 0.202 0.000 0.889 178 L HN 0.119 nan 8.230 nan 0.000 0.433 179 I N -0.931 119.713 120.570 0.122 0.000 2.151 179 I HA -0.382 3.788 4.170 -0.000 0.000 0.243 179 I C 2.544 178.709 176.117 0.080 0.000 1.080 179 I CA 1.733 63.098 61.300 0.110 0.000 1.339 179 I CB -0.441 37.643 38.000 0.140 0.000 1.039 179 I HN 0.458 nan 8.210 nan 0.000 0.409 180 Q N 0.096 119.897 119.800 0.001 0.000 2.046 180 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 180 Q C 2.266 178.211 176.000 -0.093 0.000 0.975 180 Q CA 1.578 57.323 55.803 -0.096 0.000 0.836 180 Q CB -0.254 28.315 28.738 -0.282 0.000 0.896 180 Q HN 0.445 nan 8.270 nan 0.000 0.428 181 F N 1.266 121.231 119.950 0.026 0.000 2.250 181 F HA -0.143 4.384 4.527 -0.000 0.000 0.301 181 F C 1.931 177.755 175.800 0.039 0.000 1.077 181 F CA 0.784 58.797 58.000 0.022 0.000 1.348 181 F CB 0.060 39.060 39.000 -0.001 0.000 1.040 181 F HN -0.068 nan 8.300 nan 0.000 0.509 182 K N 0.226 120.746 120.400 0.201 0.000 2.589 182 K HA -0.058 4.262 4.320 -0.000 0.000 0.192 182 K C 0.629 177.302 176.600 0.121 0.000 1.029 182 K CA 0.548 56.920 56.287 0.140 0.000 1.031 182 K CB -0.092 32.474 32.500 0.109 0.000 0.821 182 K HN 0.457 nan 8.250 nan 0.000 0.502 183 Q N -1.427 118.451 119.800 0.130 0.000 2.093 183 Q HA 0.153 4.493 4.340 -0.000 0.000 0.217 183 Q C 0.545 176.628 176.000 0.139 0.000 0.785 183 Q CA 0.177 56.062 55.803 0.137 0.000 1.038 183 Q CB 1.693 30.532 28.738 0.169 0.000 1.190 183 Q HN 0.341 nan 8.270 nan 0.000 0.468 184 G N 0.929 109.812 108.800 0.138 0.000 2.199 184 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 184 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 184 G C 0.105 175.075 174.900 0.117 0.000 0.982 184 G CA -0.303 44.877 45.100 0.134 0.000 0.632 184 G HN 0.233 nan 8.290 nan 0.000 0.529 185 L N 2.846 124.111 121.223 0.069 0.000 2.400 185 L HA 0.303 4.642 4.340 -0.000 0.000 0.262 185 L C 1.038 177.845 176.870 -0.104 0.000 1.309 185 L CA 1.030 55.858 54.840 -0.020 0.000 1.186 185 L CB -0.276 41.738 42.059 -0.076 0.000 1.375 185 L HN 0.489 nan 8.230 nan 0.000 0.433 186 D N -0.866 119.583 120.400 0.081 0.000 2.402 186 D HA 0.024 4.664 4.640 -0.000 0.000 0.216 186 D C 0.746 177.157 176.300 0.185 0.000 1.128 186 D CA -0.306 53.870 54.000 0.293 0.000 0.833 186 D CB 0.412 41.433 40.800 0.369 0.000 0.971 186 D HN 0.025 nan 8.370 nan 0.000 0.503 187 R N 0.255 120.784 120.500 0.050 0.000 2.637 187 R HA 0.229 4.568 4.340 -0.000 0.000 0.269 187 R C 1.261 177.567 176.300 0.010 0.000 1.089 187 R CA -0.387 55.730 56.100 0.029 0.000 1.177 187 R CB 0.473 30.780 30.300 0.013 0.000 1.091 187 R HN 0.169 nan 8.270 nan 0.000 0.540 188 M N 0.326 119.923 119.600 -0.005 0.000 2.254 188 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 188 M C 0.197 176.542 176.300 0.074 0.000 1.066 188 M CA 1.435 56.732 55.300 -0.006 0.000 1.123 188 M CB 0.236 32.843 32.600 0.011 0.000 1.388 188 M HN 0.682 nan 8.290 nan 0.000 0.425 189 T N -3.832 110.761 114.554 0.065 0.000 2.907 189 T HA 0.688 5.037 4.350 -0.000 0.000 0.292 189 T C 0.737 175.450 174.700 0.023 0.000 1.043 189 T CA -0.476 61.663 62.100 0.066 0.000 1.003 189 T CB 1.675 70.612 68.868 0.114 0.000 1.084 189 T HN 0.134 nan 8.240 nan 0.000 0.483 190 A N 1.806 124.635 122.820 0.014 0.000 1.917 190 A HA 0.093 4.413 4.320 -0.000 0.000 0.219 190 A C 2.336 179.925 177.584 0.007 0.000 1.182 190 A CA 2.313 54.354 52.037 0.006 0.000 0.633 190 A CB -1.667 17.343 19.000 0.017 0.000 0.819 190 A HN 1.216 nan 8.150 nan 0.000 0.448 191 G N -1.060 107.747 108.800 0.010 0.000 2.421 191 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 191 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 191 G C 1.831 176.725 174.900 -0.009 0.000 1.171 191 G CA 1.254 46.353 45.100 -0.001 0.000 0.775 191 G HN 0.493 nan 8.290 nan 0.000 0.543 192 S N 0.710 116.407 115.700 -0.005 0.000 2.370 192 S HA -0.116 4.354 4.470 -0.000 0.000 0.226 192 S C 2.022 176.624 174.600 0.003 0.000 1.033 192 S CA 1.343 59.538 58.200 -0.009 0.000 1.011 192 S CB -0.287 62.913 63.200 0.000 0.000 0.852 192 S HN 0.371 nan 8.310 nan 0.000 0.457 193 D N 1.019 121.420 120.400 0.003 0.000 2.123 193 D HA -0.050 4.590 4.640 -0.000 0.000 0.196 193 D C 2.170 178.491 176.300 0.035 0.000 0.992 193 D CA 0.946 54.950 54.000 0.006 0.000 0.833 193 D CB -0.315 40.468 40.800 -0.030 0.000 0.954 193 D HN 0.253 nan 8.370 nan 0.000 0.455 194 S N 0.444 116.162 115.700 0.030 0.000 2.348 194 S HA -0.137 4.333 4.470 -0.000 0.000 0.221 194 S C 1.896 176.545 174.600 0.082 0.000 1.033 194 S CA 0.416 58.661 58.200 0.074 0.000 1.010 194 S CB -0.302 62.931 63.200 0.055 0.000 0.891 194 S HN 0.144 nan 8.310 nan 0.000 0.442 195 L N 2.176 123.423 121.223 0.040 0.000 2.079 195 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 195 L C 2.154 179.088 176.870 0.107 0.000 1.081 195 L CA 1.933 56.815 54.840 0.069 0.000 0.752 195 L CB -0.557 41.491 42.059 -0.018 0.000 0.896 195 L HN 0.208 nan 8.230 nan 0.000 0.433 196 K N -1.036 119.403 120.400 0.065 0.000 2.026 196 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 196 K C 2.023 178.714 176.600 0.151 0.000 1.048 196 K CA 1.446 57.768 56.287 0.058 0.000 0.929 196 K CB -0.677 31.854 32.500 0.052 0.000 0.713 196 K HN 0.454 nan 8.250 nan 0.000 0.439 197 G N 0.680 109.630 108.800 0.251 0.000 2.440 197 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 197 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 197 G C 1.330 176.560 174.900 0.549 0.000 1.154 197 G CA 0.814 46.181 45.100 0.444 0.000 0.767 197 G HN 0.421 nan 8.290 nan 0.000 0.552 198 F N 1.651 121.745 119.950 0.239 0.000 2.126 198 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 198 F C 2.601 178.529 175.800 0.212 0.000 1.096 198 F CA 1.787 59.860 58.000 0.121 0.000 1.255 198 F CB -0.154 38.788 39.000 -0.096 0.000 0.997 198 F HN 0.065 nan 8.300 nan 0.000 0.479 199 K N -0.034 120.401 120.400 0.057 0.000 2.057 199 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 199 K C 1.804 178.369 176.600 -0.059 0.000 1.049 199 K CA 1.576 57.786 56.287 -0.129 0.000 0.931 199 K CB -0.357 32.013 32.500 -0.216 0.000 0.714 199 K HN 0.266 nan 8.250 nan 0.000 0.440 200 D N 0.844 121.276 120.400 0.053 0.000 2.123 200 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 200 D C 1.849 178.189 176.300 0.066 0.000 0.992 200 D CA 1.128 55.173 54.000 0.075 0.000 0.833 200 D CB -0.118 40.768 40.800 0.144 0.000 0.954 200 D HN 0.081 nan 8.370 nan 0.000 0.455 201 I N 0.894 121.534 120.570 0.117 0.000 2.353 201 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 201 I C 2.279 178.381 176.117 -0.025 0.000 1.119 201 I CA 0.826 62.185 61.300 0.098 0.000 1.417 201 I CB -0.256 37.904 38.000 0.267 0.000 1.078 201 I HN 0.094 nan 8.210 nan 0.000 0.421 202 I N -2.192 118.282 120.570 -0.161 0.000 3.956 202 I HA 0.325 4.495 4.170 -0.000 0.000 0.333 202 I C 0.063 176.092 176.117 -0.146 0.000 1.302 202 I CA 0.087 61.266 61.300 -0.202 0.000 1.122 202 I CB -0.527 37.247 38.000 -0.377 0.000 1.013 202 I HN 0.261 nan 8.210 nan 0.000 0.405 203 T N -2.535 111.957 114.554 -0.102 0.000 0.542 203 T HA -0.198 4.152 4.350 -0.000 0.000 0.774 203 T C 0.538 175.220 174.700 -0.031 0.000 0.992 203 T CA 0.410 62.475 62.100 -0.057 0.000 4.076 203 T CB -1.634 67.207 68.868 -0.045 0.000 2.303 203 T HN 0.398 nan 8.240 nan 0.000 0.398 204 T N 2.186 116.725 114.554 -0.024 0.000 2.737 204 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 204 T C 1.964 176.705 174.700 0.068 0.000 1.040 204 T CA 1.972 64.074 62.100 0.003 0.000 1.142 204 T CB -0.318 68.537 68.868 -0.021 0.000 0.861 204 T HN 0.847 nan 8.240 nan 0.000 0.456 205 K N 1.057 121.472 120.400 0.025 0.000 2.009 205 K HA -0.154 4.165 4.320 -0.000 0.000 0.210 205 K C 2.409 179.013 176.600 0.007 0.000 1.049 205 K CA 1.615 57.913 56.287 0.019 0.000 0.929 205 K CB -0.145 32.352 32.500 -0.005 0.000 0.714 205 K HN 0.193 nan 8.250 nan 0.000 0.440 206 K N -0.299 120.081 120.400 -0.033 0.000 2.097 206 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 206 K C 2.056 178.574 176.600 -0.137 0.000 1.049 206 K CA 1.420 57.642 56.287 -0.108 0.000 0.933 206 K CB -0.245 32.159 32.500 -0.159 0.000 0.717 206 K HN 0.160 nan 8.250 nan 0.000 0.442 207 F N 2.029 121.860 119.950 -0.199 0.000 2.069 207 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 207 F C 1.864 177.623 175.800 -0.067 0.000 1.113 207 F CA 1.818 59.728 58.000 -0.150 0.000 1.214 207 F CB 0.018 39.025 39.000 0.012 0.000 0.978 207 F HN -0.064 nan 8.300 nan 0.000 0.474 208 K N -0.021 120.543 120.400 0.272 0.000 2.209 208 K HA -0.220 4.100 4.320 -0.000 0.000 0.204 208 K C 2.064 178.691 176.600 0.045 0.000 1.048 208 K CA 1.425 57.830 56.287 0.196 0.000 0.940 208 K CB -0.216 32.389 32.500 0.175 0.000 0.729 208 K HN 0.321 nan 8.250 nan 0.000 0.451 209 K N 1.234 121.611 120.400 -0.039 0.000 2.044 209 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 209 K C 2.073 178.600 176.600 -0.122 0.000 1.049 209 K CA 1.102 57.352 56.287 -0.062 0.000 0.945 209 K CB 0.203 32.658 32.500 -0.074 0.000 0.724 209 K HN 0.080 nan 8.250 nan 0.000 0.440 210 V N -1.500 118.220 119.914 -0.323 0.000 2.649 210 V HA 0.084 4.204 4.120 -0.000 0.000 0.248 210 V C 0.907 176.696 176.094 -0.508 0.000 1.054 210 V CA 0.751 62.790 62.300 -0.434 0.000 1.073 210 V CB -0.477 30.859 31.823 -0.813 0.000 0.699 210 V HN 0.109 nan 8.190 nan 0.000 0.463 211 F N 2.830 122.539 119.950 -0.402 0.000 2.461 211 F HA 0.554 5.081 4.527 -0.000 0.000 0.321 211 F C -2.307 173.438 175.800 -0.091 0.000 1.203 211 F CA -2.436 55.277 58.000 -0.479 0.000 1.238 211 F CB 0.441 39.048 39.000 -0.654 0.000 1.528 211 F HN 0.180 nan 8.300 nan 0.000 0.554 212 P HA 0.121 nan 4.420 nan 0.000 0.274 212 P C -0.009 177.450 177.300 0.265 0.000 1.237 212 P CA -0.204 63.019 63.100 0.206 0.000 0.793 212 P CB 0.721 32.527 31.700 0.177 0.000 0.977 213 T N 1.767 116.435 114.554 0.191 0.000 2.919 213 T HA 0.314 4.664 4.350 -0.000 0.000 0.302 213 T C 0.323 175.109 174.700 0.143 0.000 1.031 213 T CA -0.024 62.172 62.100 0.159 0.000 1.127 213 T CB -0.129 68.806 68.868 0.111 0.000 0.952 213 T HN 0.148 nan 8.240 nan 0.000 0.540 214 L N 1.675 122.967 121.223 0.115 0.000 2.304 214 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 214 L C 0.993 177.886 176.870 0.038 0.000 1.010 214 L CA -1.182 53.708 54.840 0.084 0.000 0.813 214 L CB 1.519 43.622 42.059 0.072 0.000 1.315 214 L HN 0.708 nan 8.230 nan 0.000 0.445 215 S N -0.193 115.519 115.700 0.019 0.000 2.634 215 S HA 0.301 4.771 4.470 -0.000 0.000 0.261 215 S C 1.018 175.600 174.600 -0.029 0.000 1.271 215 S CA -0.647 57.552 58.200 -0.001 0.000 0.985 215 S CB 0.675 63.871 63.200 -0.005 0.000 0.968 215 S HN 0.548 nan 8.310 nan 0.000 0.568 216 L N 0.829 122.030 121.223 -0.038 0.000 2.056 216 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 216 L C 2.938 179.748 176.870 -0.101 0.000 1.078 216 L CA 1.452 56.254 54.840 -0.063 0.000 0.749 216 L CB -1.386 40.643 42.059 -0.050 0.000 0.901 216 L HN 0.964 nan 8.230 nan 0.000 0.433 217 G N 0.067 108.815 108.800 -0.086 0.000 2.440 217 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 217 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 217 G C 1.552 176.353 174.900 -0.164 0.000 1.154 217 G CA 0.566 45.596 45.100 -0.116 0.000 0.767 217 G HN 0.103 nan 8.290 nan 0.000 0.552 218 L N 0.770 121.926 121.223 -0.112 0.000 2.027 218 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 218 L C 2.431 179.211 176.870 -0.151 0.000 1.074 218 L CA 1.589 56.367 54.840 -0.104 0.000 0.745 218 L CB -0.521 41.519 42.059 -0.033 0.000 0.898 218 L HN 0.097 nan 8.230 nan 0.000 0.433 219 D N -0.609 119.707 120.400 -0.140 0.000 2.117 219 D HA -0.227 4.413 4.640 -0.000 0.000 0.197 219 D C 2.187 178.318 176.300 -0.282 0.000 0.987 219 D CA 1.050 54.950 54.000 -0.166 0.000 0.829 219 D CB 0.086 40.813 40.800 -0.123 0.000 0.961 219 D HN 0.265 nan 8.370 nan 0.000 0.460 220 K N 0.820 121.010 120.400 -0.351 0.000 2.097 220 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 220 K C 1.852 177.802 176.600 -1.083 0.000 1.049 220 K CA 1.036 56.983 56.287 -0.568 0.000 0.933 220 K CB 0.194 32.417 32.500 -0.462 0.000 0.717 220 K HN 0.121 nan 8.250 nan 0.000 0.442 221 E N 0.093 119.748 120.200 -0.909 0.000 2.047 221 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 221 E C 2.062 178.212 176.600 -0.750 0.000 0.987 221 E CA 1.257 56.956 56.400 -1.168 0.000 0.799 221 E CB -0.005 29.240 29.700 -0.760 0.000 0.752 221 E HN 0.096 nan 8.360 nan 0.000 0.449 222 V N 1.787 121.490 119.914 -0.351 0.000 2.332 222 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 222 V C 2.354 178.373 176.094 -0.125 0.000 1.055 222 V CA 1.629 63.861 62.300 -0.112 0.000 1.038 222 V CB -0.513 31.289 31.823 -0.036 0.000 0.651 222 V HN 0.217 nan 8.190 nan 0.000 0.450 223 R N -1.047 119.317 120.500 -0.226 0.000 2.127 223 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 223 R C 2.200 178.508 176.300 0.013 0.000 1.134 223 R CA 1.586 57.616 56.100 -0.116 0.000 0.975 223 R CB -0.623 29.567 30.300 -0.183 0.000 0.865 223 R HN 0.638 nan 8.270 nan 0.000 0.447 224 Y N -0.062 120.126 120.300 -0.188 0.000 2.315 224 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 224 Y C 2.192 178.100 175.900 0.015 0.000 1.154 224 Y CA 0.341 58.333 58.100 -0.180 0.000 1.229 224 Y CB -0.015 38.087 38.460 -0.597 0.000 0.980 224 Y HN 0.117 nan 8.280 nan 0.000 0.540 225 A N -1.201 121.735 122.820 0.193 0.000 2.251 225 A HA -0.011 4.309 4.320 -0.000 0.000 0.209 225 A C -0.035 177.588 177.584 0.065 0.000 1.187 225 A CA -0.212 51.913 52.037 0.146 0.000 0.823 225 A CB -0.742 18.325 19.000 0.111 0.000 0.846 225 A HN 0.442 nan 8.150 nan 0.000 0.486 226 Y N 1.225 121.530 120.300 0.007 0.000 2.299 226 Y HA 0.551 5.101 4.550 -0.000 0.000 0.326 226 Y C 0.172 176.092 175.900 0.034 0.000 1.164 226 Y CA -0.407 57.693 58.100 0.000 0.000 1.234 226 Y CB 0.504 38.962 38.460 -0.003 0.000 1.219 226 Y HN 0.140 nan 8.280 nan 0.000 0.497 227 R N 2.977 122.996 120.500 -0.801 0.000 2.680 227 R HA 0.393 4.733 4.340 -0.000 0.000 0.269 227 R C -0.352 175.581 176.300 -0.611 0.000 1.026 227 R CA -0.525 55.334 56.100 -0.401 0.000 0.889 227 R CB 1.356 31.573 30.300 -0.138 0.000 1.241 227 R HN 0.933 nan 8.270 nan 0.000 0.463 228 G N -0.325 108.408 108.800 -0.111 0.000 2.508 228 G HA2 0.432 4.392 3.960 -0.000 0.000 0.278 228 G HA3 0.432 4.392 3.960 -0.000 0.000 0.278 228 G C -0.075 174.910 174.900 0.140 0.000 1.389 228 G CA -0.214 44.927 45.100 0.069 0.000 1.050 228 G HN 0.503 nan 8.290 nan 0.000 0.522 229 G N -1.446 107.491 108.800 0.228 0.000 2.544 229 G HA2 0.353 4.313 3.960 -0.000 0.000 0.242 229 G HA3 0.353 4.313 3.960 -0.000 0.000 0.242 229 G C -0.681 174.385 174.900 0.277 0.000 1.247 229 G CA -0.450 44.800 45.100 0.249 0.000 0.840 229 G HN 0.366 nan 8.290 nan 0.000 0.578 230 F N 2.022 122.042 119.950 0.116 0.000 2.466 230 F HA 0.407 4.933 4.527 -0.000 0.000 0.363 230 F C 0.400 176.264 175.800 0.107 0.000 1.109 230 F CA -0.322 57.741 58.000 0.104 0.000 1.161 230 F CB 0.555 39.532 39.000 -0.040 0.000 1.117 230 F HN 0.228 nan 8.300 nan 0.000 0.539 231 T N 6.496 120.858 114.554 -0.321 0.000 2.864 231 T HA 0.323 4.672 4.350 -0.000 0.000 0.299 231 T C -1.707 172.845 174.700 -0.248 0.000 1.011 231 T CA -0.430 61.511 62.100 -0.265 0.000 0.975 231 T CB 0.494 69.363 68.868 0.001 0.000 0.962 231 T HN 0.638 nan 8.240 nan 0.000 0.448 232 W N 4.809 125.731 121.300 -0.630 0.000 3.256 232 W HA 0.679 5.339 4.660 -0.000 0.000 0.324 232 W C -2.690 173.763 176.519 -0.110 0.000 1.196 232 W CA -1.111 56.018 57.345 -0.361 0.000 1.206 232 W CB 1.130 30.184 29.460 -0.676 0.000 1.385 232 W HN 0.511 nan 8.180 nan 0.000 0.522 233 L N 6.417 127.262 121.223 -0.630 0.000 2.333 233 L HA 0.470 4.809 4.340 -0.000 0.000 0.280 233 L C -0.413 175.768 176.870 -1.148 0.000 1.004 233 L CA -0.533 53.946 54.840 -0.602 0.000 0.820 233 L CB 1.173 43.148 42.059 -0.141 0.000 1.247 233 L HN 0.520 nan 8.230 nan 0.000 0.416 234 N N 3.432 121.461 118.700 -1.118 0.000 2.452 234 N HA -0.035 4.705 4.740 -0.000 0.000 0.266 234 N C 0.561 175.921 175.510 -0.251 0.000 1.209 234 N CA 0.276 52.875 53.050 -0.750 0.000 0.929 234 N CB 0.641 38.957 38.487 -0.286 0.000 1.063 234 N HN 0.650 nan 8.380 nan 0.000 0.472 235 D N 3.512 123.824 120.400 -0.147 0.000 2.149 235 D HA -0.254 4.386 4.640 -0.000 0.000 0.194 235 D C 1.522 177.767 176.300 -0.091 0.000 1.001 235 D CA 1.282 55.247 54.000 -0.059 0.000 0.849 235 D CB 0.043 40.854 40.800 0.018 0.000 0.939 235 D HN 0.746 nan 8.370 nan 0.000 0.449 236 R N 0.155 120.551 120.500 -0.173 0.000 2.316 236 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 236 R C 1.379 177.347 176.300 -0.555 0.000 1.137 236 R CA 1.064 56.943 56.100 -0.369 0.000 1.012 236 R CB -0.635 29.360 30.300 -0.508 0.000 0.859 236 R HN 0.226 nan 8.270 nan 0.000 0.474 237 F N 0.785 120.690 119.950 -0.074 0.000 2.682 237 F HA 0.281 4.808 4.527 -0.000 0.000 0.308 237 F C 0.529 176.318 175.800 -0.019 0.000 1.093 237 F CA -0.842 57.128 58.000 -0.051 0.000 1.244 237 F CB 0.531 39.466 39.000 -0.109 0.000 1.052 237 F HN -0.152 nan 8.300 nan 0.000 0.573 238 K N 2.260 122.708 120.400 0.080 0.000 2.430 238 K HA -0.053 4.267 4.320 -0.000 0.000 0.280 238 K C 0.384 177.031 176.600 0.078 0.000 1.063 238 K CA 0.534 56.863 56.287 0.069 0.000 1.071 238 K CB -0.113 32.401 32.500 0.023 0.000 0.899 238 K HN 0.349 nan 8.250 nan 0.000 0.473 239 E N 1.488 121.749 120.200 0.102 0.000 2.586 239 E HA -0.243 4.106 4.350 -0.000 0.000 0.259 239 E C -0.818 175.847 176.600 0.108 0.000 1.107 239 E CA 0.700 57.154 56.400 0.089 0.000 0.754 239 E CB -0.617 29.108 29.700 0.043 0.000 1.335 239 E HN 0.508 nan 8.360 nan 0.000 0.411 240 K N 0.959 121.450 120.400 0.151 0.000 2.207 240 K HA 0.376 4.696 4.320 -0.000 0.000 0.255 240 K C -0.099 176.625 176.600 0.206 0.000 0.941 240 K CA -0.562 55.820 56.287 0.158 0.000 0.825 240 K CB 1.748 34.340 32.500 0.152 0.000 1.119 240 K HN 0.090 nan 8.250 nan 0.000 0.430 241 E N 3.134 123.449 120.200 0.192 0.000 2.259 241 E HA 0.262 4.612 4.350 -0.000 0.000 0.281 241 E C -0.267 176.464 176.600 0.218 0.000 1.027 241 E CA -0.421 56.115 56.400 0.227 0.000 0.838 241 E CB 0.634 30.465 29.700 0.219 0.000 1.066 241 E HN 0.492 nan 8.360 nan 0.000 0.401 242 I N 0.624 121.338 120.570 0.240 0.000 3.067 242 I HA 0.701 4.871 4.170 -0.000 0.000 0.312 242 I C 0.692 176.942 176.117 0.221 0.000 1.073 242 I CA -1.051 60.396 61.300 0.244 0.000 1.016 242 I CB 1.565 39.734 38.000 0.281 0.000 1.227 242 I HN 0.580 nan 8.210 nan 0.000 0.456 243 G N 1.849 110.770 108.800 0.202 0.000 2.935 243 G HA2 0.189 4.149 3.960 -0.000 0.000 0.157 243 G HA3 0.189 4.149 3.960 -0.000 0.000 0.157 243 G C -0.183 174.858 174.900 0.235 0.000 1.712 243 G CA -0.443 44.758 45.100 0.168 0.000 1.071 243 G HN 0.797 nan 8.290 nan 0.000 0.539 244 E N -0.421 119.856 120.200 0.129 0.000 2.343 244 E HA 0.499 4.849 4.350 -0.000 0.000 0.269 244 E C 0.094 176.576 176.600 -0.196 0.000 1.047 244 E CA 0.064 56.484 56.400 0.032 0.000 0.874 244 E CB 1.338 31.035 29.700 -0.005 0.000 1.033 244 E HN 0.554 nan 8.360 nan 0.000 0.409 245 G N 1.200 109.494 108.800 -0.842 0.000 2.645 245 G HA2 0.584 4.544 3.960 -0.000 0.000 0.292 245 G HA3 0.584 4.544 3.960 -0.000 0.000 0.292 245 G C -1.084 173.026 174.900 -1.316 0.000 1.415 245 G CA -0.847 43.581 45.100 -1.120 0.000 0.785 245 G HN 0.451 nan 8.290 nan 0.000 0.483 246 M N -0.993 118.144 119.600 -0.772 0.000 2.631 246 M HA 0.868 5.348 4.480 -0.000 0.000 0.288 246 M C -1.597 174.456 176.300 -0.411 0.000 1.260 246 M CA -1.104 53.833 55.300 -0.605 0.000 0.842 246 M CB 2.292 34.512 32.600 -0.633 0.000 1.743 246 M HN 0.335 nan 8.290 nan 0.000 0.461 247 V N 1.502 121.116 119.914 -0.499 0.000 2.709 247 V HA 0.635 4.755 4.120 -0.000 0.000 0.308 247 V C -1.528 174.314 176.094 -0.420 0.000 1.062 247 V CA -0.384 61.716 62.300 -0.333 0.000 0.901 247 V CB 2.122 33.754 31.823 -0.319 0.000 1.003 247 V HN 0.753 nan 8.190 nan 0.000 0.425 248 F N 1.662 121.635 119.950 0.039 0.000 2.507 248 F HA 0.643 5.170 4.527 -0.000 0.000 0.325 248 F C -0.144 175.892 175.800 0.393 0.000 1.116 248 F CA -0.557 57.559 58.000 0.194 0.000 0.930 248 F CB 1.960 41.054 39.000 0.156 0.000 1.146 248 F HN 0.405 nan 8.300 nan 0.000 0.447 249 D N 1.439 122.140 120.400 0.502 0.000 2.649 249 D HA 0.462 5.102 4.640 -0.000 0.000 0.249 249 D C -0.937 175.438 176.300 0.125 0.000 1.112 249 D CA -0.255 53.928 54.000 0.305 0.000 0.850 249 D CB 2.385 43.295 40.800 0.183 0.000 1.399 249 D HN 0.112 nan 8.370 nan 0.000 0.503 250 V N 3.330 123.103 119.914 -0.234 0.000 2.655 250 V HA 0.061 4.181 4.120 -0.000 0.000 0.300 250 V C 0.443 176.422 176.094 -0.192 0.000 1.044 250 V CA -0.391 61.630 62.300 -0.465 0.000 1.095 250 V CB 0.380 31.741 31.823 -0.770 0.000 0.952 250 V HN 0.484 nan 8.190 nan 0.000 0.485 251 N N 3.583 122.217 118.700 -0.111 0.000 2.406 251 N HA 0.062 4.802 4.740 -0.000 0.000 0.265 251 N C 0.315 175.780 175.510 -0.075 0.000 1.203 251 N CA 0.176 53.200 53.050 -0.042 0.000 0.945 251 N CB 0.769 39.261 38.487 0.009 0.000 1.165 251 N HN 0.818 nan 8.380 nan 0.000 0.485 252 S N 0.967 116.630 115.700 -0.061 0.000 3.477 252 S HA -0.176 4.293 4.470 -0.000 0.000 0.426 252 S C 1.237 175.757 174.600 -0.133 0.000 0.874 252 S CA -0.021 58.145 58.200 -0.055 0.000 1.341 252 S CB -1.065 62.127 63.200 -0.014 0.000 0.917 252 S HN 0.621 nan 8.310 nan 0.000 0.607 253 L N 2.231 123.311 121.223 -0.239 0.000 1.978 253 L HA -0.166 4.174 4.340 -0.000 0.000 0.218 253 L C 1.813 178.436 176.870 -0.412 0.000 1.075 253 L CA 2.178 56.772 54.840 -0.410 0.000 0.767 253 L CB -0.530 41.165 42.059 -0.608 0.000 0.890 253 L HN 0.707 nan 8.230 nan 0.000 0.434 254 Y N -0.530 119.653 120.300 -0.195 0.000 2.153 254 Y HA -0.083 4.467 4.550 -0.000 0.000 0.289 254 Y C -0.169 175.627 175.900 -0.174 0.000 1.127 254 Y CA 1.284 59.215 58.100 -0.283 0.000 1.131 254 Y CB -1.847 36.315 38.460 -0.496 0.000 0.995 254 Y HN 0.283 nan 8.280 nan 0.000 0.505 255 P HA -0.237 nan 4.420 nan 0.000 0.216 255 P C 1.286 178.617 177.300 0.052 0.000 1.150 255 P CA 2.202 65.339 63.100 0.062 0.000 0.843 255 P CB -0.137 31.623 31.700 0.100 0.000 0.787 256 A N -0.177 122.639 122.820 -0.007 0.000 1.865 256 A HA -0.261 4.058 4.320 -0.000 0.000 0.217 256 A C 2.278 179.868 177.584 0.009 0.000 1.191 256 A CA 1.691 53.718 52.037 -0.016 0.000 0.623 256 A CB -1.441 17.502 19.000 -0.095 0.000 0.826 256 A HN 0.098 nan 8.150 nan 0.000 0.444 257 Q N -0.545 119.231 119.800 -0.039 0.000 2.096 257 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 257 Q C 2.103 178.080 176.000 -0.038 0.000 0.982 257 Q CA 1.782 57.560 55.803 -0.042 0.000 0.850 257 Q CB -0.573 28.187 28.738 0.036 0.000 0.901 257 Q HN 0.793 nan 8.270 nan 0.000 0.422 258 M N -1.168 118.401 119.600 -0.052 0.000 2.374 258 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 258 M C 1.658 178.033 176.300 0.125 0.000 1.067 258 M CA 1.024 56.230 55.300 -0.157 0.000 1.103 258 M CB -0.185 32.060 32.600 -0.591 0.000 1.402 258 M HN 0.119 nan 8.290 nan 0.000 0.444 259 Y N -0.054 120.262 120.300 0.027 0.000 2.397 259 Y HA -0.078 4.471 4.550 -0.000 0.000 0.292 259 Y C 1.934 177.866 175.900 0.053 0.000 1.115 259 Y CA 1.417 59.574 58.100 0.094 0.000 1.208 259 Y CB 0.501 39.007 38.460 0.077 0.000 1.046 259 Y HN 0.196 nan 8.280 nan 0.000 0.552 260 S N -1.498 114.263 115.700 0.103 0.000 2.817 260 S HA 0.363 4.833 4.470 -0.000 0.000 0.262 260 S C 0.106 174.608 174.600 -0.163 0.000 1.051 260 S CA -0.660 57.533 58.200 -0.010 0.000 1.185 260 S CB 0.323 63.571 63.200 0.080 0.000 1.152 260 S HN -0.039 nan 8.310 nan 0.000 0.653 261 R N 1.207 121.545 120.500 -0.271 0.000 2.577 261 R HA 0.430 4.770 4.340 -0.000 0.000 0.269 261 R C -0.526 175.577 176.300 -0.330 0.000 1.084 261 R CA -0.933 54.801 56.100 -0.610 0.000 1.163 261 R CB 0.282 29.913 30.300 -1.115 0.000 1.100 261 R HN 0.253 nan 8.270 nan 0.000 0.547 262 L N 2.571 123.616 121.223 -0.298 0.000 2.369 262 L HA 0.265 4.605 4.340 -0.000 0.000 0.279 262 L C -0.721 176.239 176.870 0.150 0.000 1.108 262 L CA 0.502 55.352 54.840 0.018 0.000 0.852 262 L CB 0.022 42.168 42.059 0.144 0.000 1.169 262 L HN 0.351 nan 8.230 nan 0.000 0.452 263 L N 7.303 128.590 121.223 0.106 0.000 2.354 263 L HA 0.652 4.992 4.340 -0.000 0.000 0.269 263 L C -2.212 174.685 176.870 0.045 0.000 1.005 263 L CA -1.925 52.977 54.840 0.102 0.000 0.819 263 L CB 2.185 44.380 42.059 0.227 0.000 1.311 263 L HN 0.482 nan 8.230 nan 0.000 0.423 264 P HA 0.195 nan 4.420 nan 0.000 0.274 264 P C -1.751 175.733 177.300 0.308 0.000 1.237 264 P CA 0.062 63.121 63.100 -0.068 0.000 0.793 264 P CB 0.942 32.342 31.700 -0.499 0.000 0.977 265 Y N -2.151 118.267 120.300 0.197 0.000 2.662 265 Y HA 0.565 5.115 4.550 -0.000 0.000 0.334 265 Y C -0.285 175.673 175.900 0.097 0.000 1.185 265 Y CA -0.342 57.757 58.100 -0.001 0.000 1.074 265 Y CB 0.438 38.799 38.460 -0.166 0.000 1.330 265 Y HN 0.964 nan 8.280 nan 0.000 0.458 266 G N 1.432 110.244 108.800 0.019 0.000 2.728 266 G HA2 0.048 4.008 3.960 -0.000 0.000 0.294 266 G HA3 0.048 4.008 3.960 -0.000 0.000 0.294 266 G C -1.224 173.823 174.900 0.245 0.000 1.342 266 G CA -0.246 44.886 45.100 0.052 0.000 0.866 266 G HN 1.072 nan 8.290 nan 0.000 0.534 267 E N 0.920 121.227 120.200 0.177 0.000 2.259 267 E HA 0.596 4.946 4.350 -0.000 0.000 0.281 267 E C -1.634 175.057 176.600 0.153 0.000 1.037 267 E CA -1.155 55.359 56.400 0.190 0.000 0.854 267 E CB 0.664 30.442 29.700 0.129 0.000 1.051 267 E HN 0.410 nan 8.360 nan 0.000 0.409 268 P HA 0.198 nan 4.420 nan 0.000 0.274 268 P C -0.678 176.550 177.300 -0.120 0.000 1.260 268 P CA -0.019 62.952 63.100 -0.214 0.000 0.793 268 P CB 0.527 31.982 31.700 -0.408 0.000 1.048 269 I N 0.123 120.577 120.570 -0.194 0.000 2.478 269 I HA 0.176 4.345 4.170 -0.000 0.000 0.287 269 I C -0.443 175.627 176.117 -0.078 0.000 1.042 269 I CA -1.035 60.172 61.300 -0.156 0.000 1.067 269 I CB 1.889 39.688 38.000 -0.335 0.000 1.233 269 I HN -0.028 nan 8.210 nan 0.000 0.431 270 V N 6.865 126.746 119.914 -0.054 0.000 2.924 270 V HA 0.292 4.412 4.120 -0.000 0.000 0.305 270 V C -0.289 175.848 176.094 0.072 0.000 1.073 270 V CA 0.133 62.406 62.300 -0.045 0.000 1.098 270 V CB 0.907 32.709 31.823 -0.036 0.000 1.000 270 V HN 0.579 nan 8.190 nan 0.000 0.484 271 F N 0.516 120.478 119.950 0.021 0.000 2.668 271 F HA 0.755 5.281 4.527 -0.000 0.000 0.309 271 F C -0.753 175.071 175.800 0.040 0.000 1.117 271 F CA -1.287 56.720 58.000 0.011 0.000 0.951 271 F CB 1.393 40.397 39.000 0.006 0.000 1.323 271 F HN 0.430 nan 8.300 nan 0.000 0.451 272 E N 1.006 121.415 120.200 0.349 0.000 2.227 272 E HA 0.561 4.911 4.350 -0.000 0.000 0.268 272 E C 0.491 177.274 176.600 0.305 0.000 0.990 272 E CA -0.072 56.465 56.400 0.227 0.000 0.856 272 E CB 1.645 31.417 29.700 0.120 0.000 1.159 272 E HN 1.174 nan 8.360 nan 0.000 0.401 273 G N 2.569 111.494 108.800 0.208 0.000 2.582 273 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.288 273 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.288 273 G C -0.133 174.947 174.900 0.300 0.000 1.247 273 G CA 0.325 45.545 45.100 0.199 0.000 0.972 273 G HN 0.540 nan 8.290 nan 0.000 0.557 274 K N 0.018 120.485 120.400 0.112 0.000 2.298 274 K HA 0.413 4.733 4.320 -0.000 0.000 0.280 274 K C 0.411 176.895 176.600 -0.194 0.000 1.032 274 K CA -0.586 55.641 56.287 -0.100 0.000 0.958 274 K CB 0.410 32.559 32.500 -0.586 0.000 0.978 274 K HN 0.598 nan 8.250 nan 0.000 0.472 275 Y N 3.199 123.244 120.300 -0.425 0.000 2.652 275 Y HA 0.121 4.671 4.550 -0.000 0.000 0.344 275 Y C -0.845 174.686 175.900 -0.614 0.000 1.254 275 Y CA 0.190 57.690 58.100 -1.000 0.000 1.480 275 Y CB 0.675 38.465 38.460 -1.117 0.000 1.345 275 Y HN 0.214 nan 8.280 nan 0.000 0.617 276 V N 7.299 126.335 119.914 -1.464 0.000 2.531 276 V HA 0.058 4.178 4.120 -0.000 0.000 0.301 276 V C -0.738 174.625 176.094 -1.218 0.000 1.034 276 V CA -1.404 60.310 62.300 -0.977 0.000 0.865 276 V CB 1.448 32.934 31.823 -0.561 0.000 0.995 276 V HN 0.971 nan 8.190 nan 0.000 0.424 277 W N 5.696 126.514 121.300 -0.804 0.000 2.551 277 W HA -0.035 4.624 4.660 -0.000 0.000 0.336 277 W C -0.638 175.705 176.519 -0.294 0.000 1.158 277 W CA 0.800 57.896 57.345 -0.414 0.000 1.258 277 W CB 0.462 29.837 29.460 -0.141 0.000 1.157 277 W HN 0.672 nan 8.180 nan 0.000 0.562 278 D N 5.434 125.210 120.400 -1.040 0.000 2.479 278 D HA 0.019 4.659 4.640 -0.000 0.000 0.246 278 D C 0.723 176.391 176.300 -1.052 0.000 1.336 278 D CA -0.275 53.250 54.000 -0.791 0.000 0.967 278 D CB 1.205 41.821 40.800 -0.307 0.000 1.275 278 D HN 0.658 nan 8.370 nan 0.000 0.577 279 E N 2.312 121.945 120.200 -0.945 0.000 2.160 279 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 279 E C 0.442 176.899 176.600 -0.238 0.000 0.991 279 E CA 1.216 57.302 56.400 -0.524 0.000 0.810 279 E CB 0.407 30.039 29.700 -0.114 0.000 0.742 279 E HN 0.436 nan 8.360 nan 0.000 0.466 280 D N -0.861 119.457 120.400 -0.137 0.000 2.289 280 D HA -0.089 4.551 4.640 -0.000 0.000 0.207 280 D C -0.184 176.009 176.300 -0.179 0.000 0.966 280 D CA 0.793 54.758 54.000 -0.058 0.000 0.868 280 D CB 0.233 41.089 40.800 0.094 0.000 0.943 280 D HN 0.244 nan 8.370 nan 0.000 0.514 281 Y N -0.439 119.768 120.300 -0.156 0.000 2.658 281 Y HA 0.258 4.808 4.550 -0.000 0.000 0.362 281 Y C -1.841 174.037 175.900 -0.036 0.000 1.017 281 Y CA -2.056 56.009 58.100 -0.058 0.000 1.134 281 Y CB 1.731 40.184 38.460 -0.013 0.000 1.144 281 Y HN -0.119 nan 8.280 nan 0.000 0.655 282 P HA -0.096 nan 4.420 nan 0.000 0.218 282 P C -0.170 177.289 177.300 0.264 0.000 1.149 282 P CA 1.395 64.560 63.100 0.108 0.000 0.817 282 P CB 0.576 32.375 31.700 0.166 0.000 0.785 283 L N 0.008 121.349 121.223 0.197 0.000 2.322 283 L HA 0.441 4.781 4.340 -0.000 0.000 0.279 283 L C 0.648 177.749 176.870 0.384 0.000 1.036 283 L CA -0.811 54.141 54.840 0.187 0.000 0.807 283 L CB 0.874 42.832 42.059 -0.170 0.000 1.226 283 L HN 0.191 nan 8.230 nan 0.000 0.433 284 H N 1.754 120.993 119.070 0.282 0.000 2.990 284 H HA 0.585 5.141 4.556 -0.000 0.000 0.336 284 H C -1.643 173.955 175.328 0.450 0.000 1.306 284 H CA -0.992 55.280 56.048 0.372 0.000 1.118 284 H CB 1.926 31.644 29.762 -0.073 0.000 1.856 284 H HN 0.442 nan 8.280 nan 0.000 0.538 285 I N 1.727 122.616 120.570 0.531 0.000 2.436 285 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 285 I C -0.653 175.739 176.117 0.458 0.000 1.010 285 I CA -0.664 60.856 61.300 0.366 0.000 1.098 285 I CB 2.109 40.381 38.000 0.453 0.000 1.266 285 I HN 0.441 nan 8.210 nan 0.000 0.434 286 Q N 5.119 125.131 119.800 0.354 0.000 2.322 286 Q HA 0.286 4.626 4.340 -0.000 0.000 0.265 286 Q C -0.885 175.140 176.000 0.041 0.000 0.985 286 Q CA -0.523 55.485 55.803 0.341 0.000 0.849 286 Q CB 0.933 29.958 28.738 0.478 0.000 1.274 286 Q HN 0.505 nan 8.270 nan 0.000 0.449 287 H N 5.040 123.862 119.070 -0.413 0.000 2.668 287 H HA 0.519 5.075 4.556 -0.000 0.000 0.303 287 H C -0.873 174.182 175.328 -0.456 0.000 1.074 287 H CA -0.565 54.915 56.048 -0.946 0.000 1.406 287 H CB -0.010 28.710 29.762 -1.736 0.000 1.442 287 H HN 0.713 nan 8.280 nan 0.000 0.482 288 I N 2.346 122.680 120.570 -0.393 0.000 2.894 288 I HA 0.624 4.794 4.170 -0.000 0.000 0.302 288 I C -1.409 174.505 176.117 -0.338 0.000 1.188 288 I CA -1.133 59.918 61.300 -0.415 0.000 1.014 288 I CB 2.477 40.261 38.000 -0.360 0.000 1.242 288 I HN 0.444 nan 8.210 nan 0.000 0.430 289 R N 3.542 123.847 120.500 -0.325 0.000 2.670 289 R HA 0.884 5.224 4.340 -0.000 0.000 0.289 289 R C -1.215 174.979 176.300 -0.176 0.000 0.965 289 R CA -0.448 55.529 56.100 -0.205 0.000 0.899 289 R CB 2.019 32.206 30.300 -0.189 0.000 1.173 289 R HN 1.057 nan 8.270 nan 0.000 0.456 290 C N -1.272 117.964 119.300 -0.107 0.000 3.165 290 C HA 0.432 4.892 4.460 -0.000 0.000 0.345 290 C C -1.196 173.761 174.990 -0.056 0.000 1.367 290 C CA -1.109 57.862 59.018 -0.078 0.000 1.205 290 C CB 1.084 28.770 27.740 -0.090 0.000 1.447 290 C HN 0.863 nan 8.230 nan 0.000 0.451 291 E N 0.094 120.276 120.200 -0.031 0.000 2.249 291 E HA 0.890 5.240 4.350 -0.000 0.000 0.263 291 E C -1.178 175.405 176.600 -0.029 0.000 0.950 291 E CA -0.356 55.979 56.400 -0.107 0.000 0.827 291 E CB 2.081 31.788 29.700 0.011 0.000 1.220 291 E HN 0.726 nan 8.360 nan 0.000 0.411 292 F N -1.408 118.555 119.950 0.022 0.000 2.678 292 F HA 0.573 5.100 4.527 -0.000 0.000 0.308 292 F C -1.298 174.556 175.800 0.090 0.000 1.118 292 F CA -1.094 56.865 58.000 -0.068 0.000 0.959 292 F CB 1.329 40.201 39.000 -0.212 0.000 1.305 292 F HN 0.090 nan 8.300 nan 0.000 0.443 293 E N 2.637 123.078 120.200 0.403 0.000 2.265 293 E HA 0.313 4.663 4.350 -0.000 0.000 0.262 293 E C -1.327 175.468 176.600 0.326 0.000 0.889 293 E CA -0.798 55.832 56.400 0.383 0.000 0.789 293 E CB 2.664 32.547 29.700 0.305 0.000 1.221 293 E HN 0.853 nan 8.360 nan 0.000 0.414 294 L N 2.767 124.175 121.223 0.309 0.000 2.525 294 L HA 0.012 4.352 4.340 -0.000 0.000 0.278 294 L C 0.214 177.005 176.870 -0.131 0.000 1.218 294 L CA 0.678 55.418 54.840 -0.168 0.000 0.878 294 L CB 0.229 42.193 42.059 -0.160 0.000 1.127 294 L HN 0.287 nan 8.230 nan 0.000 0.492 295 K N 3.978 124.211 120.400 -0.279 0.000 2.295 295 K HA 0.094 4.414 4.320 -0.000 0.000 0.270 295 K C -0.150 176.415 176.600 -0.058 0.000 1.011 295 K CA -0.278 55.900 56.287 -0.181 0.000 0.953 295 K CB 0.491 32.761 32.500 -0.384 0.000 0.956 295 K HN 0.650 nan 8.250 nan 0.000 0.477 296 E N 0.744 120.944 120.200 0.000 0.000 2.415 296 E HA -0.012 4.338 4.350 -0.000 0.000 0.263 296 E C 0.562 177.160 176.600 -0.002 0.000 0.995 296 E CA 0.746 57.158 56.400 0.020 0.000 0.915 296 E CB 0.223 29.942 29.700 0.032 0.000 0.951 296 E HN 0.761 nan 8.360 nan 0.000 0.449 297 G N 3.124 111.866 108.800 -0.097 0.000 2.175 297 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 297 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 297 G C -0.566 173.619 174.900 -1.191 0.000 0.982 297 G CA 0.289 45.122 45.100 -0.445 0.000 0.641 297 G HN 0.512 nan 8.290 nan 0.000 0.527 298 Y N 0.082 119.918 120.300 -0.772 0.000 2.528 298 Y HA 0.720 5.270 4.550 -0.000 0.000 0.335 298 Y C 1.060 176.666 175.900 -0.490 0.000 1.093 298 Y CA -1.179 56.434 58.100 -0.812 0.000 1.134 298 Y CB 1.106 39.117 38.460 -0.749 0.000 1.253 298 Y HN 0.110 nan 8.280 nan 0.000 0.478 299 I N 4.239 124.674 120.570 -0.225 0.000 2.428 299 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 299 I C -2.350 173.612 176.117 -0.259 0.000 1.019 299 I CA -2.037 59.088 61.300 -0.291 0.000 1.351 299 I CB 1.000 38.700 38.000 -0.501 0.000 1.412 299 I HN 0.288 nan 8.210 nan 0.000 0.513 300 P HA 0.050 nan 4.420 nan 0.000 0.271 300 P C 0.388 177.595 177.300 -0.155 0.000 1.220 300 P CA 0.035 63.057 63.100 -0.129 0.000 0.768 300 P CB 0.691 32.449 31.700 0.096 0.000 0.848 301 T N -0.463 114.122 114.554 0.052 0.000 2.954 301 T HA 0.235 4.585 4.350 -0.000 0.000 0.252 301 T C 0.717 175.546 174.700 0.215 0.000 0.983 301 T CA 0.056 62.118 62.100 -0.064 0.000 0.941 301 T CB -0.268 68.418 68.868 -0.303 0.000 1.141 301 T HN 0.145 nan 8.240 nan 0.000 0.500 302 I N 3.320 123.989 120.570 0.165 0.000 2.406 302 I HA 0.188 4.358 4.170 -0.000 0.000 0.293 302 I C 0.328 176.516 176.117 0.117 0.000 1.101 302 I CA -0.292 60.971 61.300 -0.061 0.000 1.334 302 I CB 0.602 38.240 38.000 -0.604 0.000 1.421 302 I HN 0.380 nan 8.210 nan 0.000 0.513 303 Q N 7.392 127.254 119.800 0.103 0.000 2.261 303 Q HA 0.413 4.753 4.340 -0.000 0.000 0.252 303 Q C -0.471 175.478 176.000 -0.086 0.000 0.915 303 Q CA -0.656 55.079 55.803 -0.115 0.000 0.915 303 Q CB 1.240 29.864 28.738 -0.189 0.000 1.204 303 Q HN 0.556 nan 8.270 nan 0.000 0.421 304 I N 3.927 124.426 120.570 -0.117 0.000 2.648 304 I HA -0.007 4.163 4.170 -0.000 0.000 0.284 304 I C 0.334 176.377 176.117 -0.123 0.000 1.153 304 I CA 0.022 61.245 61.300 -0.129 0.000 1.426 304 I CB 0.437 38.298 38.000 -0.232 0.000 1.381 304 I HN 0.568 nan 8.210 nan 0.000 0.571 305 K N 7.442 127.779 120.400 -0.105 0.000 2.436 305 K HA 0.045 4.365 4.320 -0.000 0.000 0.282 305 K C 0.934 177.522 176.600 -0.019 0.000 1.044 305 K CA -0.127 56.135 56.287 -0.040 0.000 1.028 305 K CB 0.497 32.981 32.500 -0.026 0.000 0.919 305 K HN 0.558 nan 8.250 nan 0.000 0.474 306 R N 2.287 122.839 120.500 0.085 0.000 2.317 306 R HA -0.321 4.019 4.340 -0.000 0.000 0.222 306 R C 0.992 177.420 176.300 0.214 0.000 1.087 306 R CA 1.870 58.083 56.100 0.189 0.000 0.840 306 R CB -1.273 29.120 30.300 0.155 0.000 0.874 306 R HN 1.048 nan 8.270 nan 0.000 0.418 307 S N -0.408 115.378 115.700 0.144 0.000 3.513 307 S HA -0.270 4.200 4.470 -0.000 0.000 0.636 307 S C -0.373 174.338 174.600 0.186 0.000 2.452 307 S CA 0.606 58.894 58.200 0.146 0.000 2.644 307 S CB -0.450 62.825 63.200 0.125 0.000 0.331 307 S HN 0.534 nan 8.310 nan 0.000 1.787 308 R N -0.109 120.527 120.500 0.228 0.000 2.711 308 R HA 0.737 5.077 4.340 -0.000 0.000 0.284 308 R C 0.040 176.601 176.300 0.436 0.000 0.968 308 R CA -0.237 55.983 56.100 0.200 0.000 0.924 308 R CB 0.473 30.829 30.300 0.094 0.000 1.162 308 R HN 0.845 nan 8.270 nan 0.000 0.465 309 F N -1.275 118.726 119.950 0.086 0.000 2.398 309 F HA -0.298 4.229 4.527 -0.000 0.000 0.484 309 F C -0.345 175.527 175.800 0.119 0.000 0.537 309 F CA 0.718 58.767 58.000 0.082 0.000 1.491 309 F CB -1.332 37.717 39.000 0.081 0.000 2.162 309 F HN 0.547 nan 8.300 nan 0.000 0.263 310 Y N 2.257 122.663 120.300 0.176 0.000 2.393 310 Y HA 0.696 5.246 4.550 -0.000 0.000 0.341 310 Y C -0.198 175.742 175.900 0.067 0.000 0.988 310 Y CA -0.986 57.180 58.100 0.109 0.000 1.078 310 Y CB 1.225 39.744 38.460 0.099 0.000 1.203 310 Y HN -0.055 nan 8.280 nan 0.000 0.453 311 K N 3.198 123.253 120.400 -0.574 0.000 2.533 311 K HA 0.707 5.027 4.320 -0.000 0.000 0.272 311 K C -1.056 175.287 176.600 -0.428 0.000 0.985 311 K CA -0.825 55.266 56.287 -0.326 0.000 0.876 311 K CB 2.216 34.626 32.500 -0.151 0.000 1.452 311 K HN 1.004 nan 8.250 nan 0.000 0.439 312 G N 1.382 110.082 108.800 -0.168 0.000 3.153 312 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 312 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 312 G C -0.851 174.029 174.900 -0.033 0.000 0.995 312 G CA -0.777 44.269 45.100 -0.091 0.000 0.783 312 G HN 0.740 nan 8.290 nan 0.000 0.551 313 N N 0.891 119.614 118.700 0.039 0.000 2.412 313 N HA 0.305 5.045 4.740 -0.000 0.000 0.254 313 N C 0.150 175.673 175.510 0.022 0.000 1.232 313 N CA 1.102 54.163 53.050 0.018 0.000 0.880 313 N CB 0.446 38.991 38.487 0.096 0.000 1.076 313 N HN 0.738 nan 8.380 nan 0.000 0.458 314 E N 2.573 122.691 120.200 -0.137 0.000 2.321 314 E HA 0.203 4.553 4.350 -0.000 0.000 0.281 314 E C -1.771 174.664 176.600 -0.275 0.000 0.910 314 E CA -0.576 55.826 56.400 0.003 0.000 0.770 314 E CB 0.852 30.692 29.700 0.235 0.000 1.225 314 E HN 0.404 nan 8.360 nan 0.000 0.417 315 Y N 2.829 123.282 120.300 0.255 0.000 2.352 315 Y HA 0.395 4.945 4.550 -0.000 0.000 0.339 315 Y C 0.044 176.079 175.900 0.225 0.000 0.992 315 Y CA -0.836 57.395 58.100 0.217 0.000 1.100 315 Y CB 1.371 39.964 38.460 0.222 0.000 1.192 315 Y HN 0.394 nan 8.280 nan 0.000 0.458 316 L N 3.802 125.203 121.223 0.296 0.000 2.380 316 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 316 L C 1.031 178.153 176.870 0.420 0.000 1.138 316 L CA -0.087 54.950 54.840 0.328 0.000 0.832 316 L CB 0.921 43.198 42.059 0.363 0.000 1.124 316 L HN 0.729 nan 8.230 nan 0.000 0.454 317 K N 0.828 121.472 120.400 0.406 0.000 2.323 317 K HA 0.090 4.410 4.320 -0.000 0.000 0.197 317 K C 0.401 177.314 176.600 0.522 0.000 1.043 317 K CA 0.280 56.801 56.287 0.389 0.000 0.997 317 K CB 0.529 33.191 32.500 0.269 0.000 0.807 317 K HN 0.612 nan 8.250 nan 0.000 0.497 318 S N -0.808 115.231 115.700 0.564 0.000 2.547 318 S HA 0.103 4.573 4.470 -0.000 0.000 0.270 318 S C 0.509 175.120 174.600 0.018 0.000 1.150 318 S CA -0.472 57.982 58.200 0.423 0.000 0.850 318 S CB 1.521 64.843 63.200 0.202 0.000 1.118 318 S HN 0.106 nan 8.310 nan 0.000 0.461 319 S N 1.783 117.000 115.700 -0.805 0.000 2.453 319 S HA 0.260 4.730 4.470 -0.000 0.000 0.231 319 S C 1.579 175.991 174.600 -0.312 0.000 1.005 319 S CA 0.808 58.475 58.200 -0.887 0.000 0.949 319 S CB -1.044 61.501 63.200 -1.092 0.000 0.774 319 S HN 2.492 nan 8.310 nan 0.000 0.510 320 G N 1.017 109.710 108.800 -0.178 0.000 2.338 320 G HA2 0.126 4.086 3.960 -0.000 0.000 0.296 320 G HA3 0.126 4.086 3.960 -0.000 0.000 0.296 320 G C 1.081 175.932 174.900 -0.082 0.000 1.040 320 G CA 0.498 45.550 45.100 -0.079 0.000 1.004 320 G HN 1.764 nan 8.290 nan 0.000 0.509 321 G N -1.687 107.055 108.800 -0.098 0.000 2.267 321 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 321 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 321 G C 0.365 175.212 174.900 -0.089 0.000 0.998 321 G CA 1.125 46.176 45.100 -0.081 0.000 0.620 321 G HN 0.946 nan 8.290 nan 0.000 0.529 322 E N 0.236 120.370 120.200 -0.109 0.000 2.280 322 E HA 0.604 4.954 4.350 -0.000 0.000 0.264 322 E C 0.596 177.119 176.600 -0.128 0.000 1.064 322 E CA -0.773 55.568 56.400 -0.099 0.000 0.900 322 E CB 1.015 30.664 29.700 -0.084 0.000 1.123 322 E HN 0.200 nan 8.360 nan 0.000 0.418 323 I N 0.903 121.415 120.570 -0.096 0.000 2.440 323 I HA 0.283 4.453 4.170 -0.000 0.000 0.294 323 I C 0.210 176.277 176.117 -0.083 0.000 0.995 323 I CA -0.649 60.594 61.300 -0.096 0.000 1.306 323 I CB 1.005 38.964 38.000 -0.069 0.000 1.407 323 I HN 0.373 nan 8.210 nan 0.000 0.501 324 A N 4.432 127.207 122.820 -0.074 0.000 2.304 324 A HA 0.477 4.797 4.320 -0.000 0.000 0.323 324 A C -0.599 176.980 177.584 -0.007 0.000 1.195 324 A CA -0.532 51.503 52.037 -0.004 0.000 0.826 324 A CB 0.576 19.646 19.000 0.116 0.000 1.184 324 A HN 0.735 nan 8.150 nan 0.000 0.496 325 D N 2.173 122.583 120.400 0.016 0.000 2.381 325 D HA 0.620 5.260 4.640 -0.000 0.000 0.235 325 D C -0.805 175.544 176.300 0.083 0.000 1.068 325 D CA -0.068 53.956 54.000 0.040 0.000 0.832 325 D CB 0.490 41.337 40.800 0.078 0.000 1.101 325 D HN 0.444 nan 8.370 nan 0.000 0.515 326 L N 2.619 123.885 121.223 0.072 0.000 2.376 326 L HA 0.637 4.977 4.340 -0.000 0.000 0.258 326 L C -1.284 175.652 176.870 0.110 0.000 1.013 326 L CA -1.036 53.871 54.840 0.112 0.000 0.822 326 L CB 2.051 44.132 42.059 0.037 0.000 1.388 326 L HN 0.405 nan 8.230 nan 0.000 0.413 327 W N 2.823 124.172 121.300 0.081 0.000 2.393 327 W HA 0.700 5.360 4.660 -0.000 0.000 0.315 327 W C -1.076 175.468 176.519 0.041 0.000 1.009 327 W CA -0.119 57.289 57.345 0.106 0.000 1.313 327 W CB 1.246 30.780 29.460 0.124 0.000 1.269 327 W HN 0.095 nan 8.180 nan 0.000 0.420 328 L N 3.222 124.538 121.223 0.155 0.000 2.346 328 L HA 0.602 4.942 4.340 -0.000 0.000 0.274 328 L C 0.778 177.610 176.870 -0.063 0.000 1.007 328 L CA -1.114 53.735 54.840 0.015 0.000 0.818 328 L CB 1.758 43.793 42.059 -0.040 0.000 1.284 328 L HN 0.358 nan 8.230 nan 0.000 0.424 329 S N 0.168 115.721 115.700 -0.244 0.000 2.593 329 S HA 0.064 4.534 4.470 -0.000 0.000 0.269 329 S C 1.044 175.410 174.600 -0.391 0.000 1.334 329 S CA -0.409 57.517 58.200 -0.457 0.000 1.015 329 S CB 0.708 63.314 63.200 -0.989 0.000 0.912 329 S HN 0.812 nan 8.310 nan 0.000 0.541 330 N N 1.227 119.671 118.700 -0.427 0.000 2.289 330 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 330 N C 1.445 176.783 175.510 -0.287 0.000 1.016 330 N CA 1.275 54.088 53.050 -0.394 0.000 0.872 330 N CB -0.909 37.335 38.487 -0.404 0.000 0.973 330 N HN 0.436 nan 8.380 nan 0.000 0.433 331 V N 1.890 121.551 119.914 -0.421 0.000 2.358 331 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 331 V C 2.055 177.938 176.094 -0.352 0.000 1.047 331 V CA 1.821 63.778 62.300 -0.571 0.000 1.035 331 V CB -0.489 30.729 31.823 -1.008 0.000 0.658 331 V HN 0.246 nan 8.190 nan 0.000 0.452 332 D N -0.220 119.986 120.400 -0.323 0.000 2.149 332 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 332 D C 2.041 178.245 176.300 -0.159 0.000 0.972 332 D CA 1.051 54.918 54.000 -0.222 0.000 0.835 332 D CB 0.022 40.689 40.800 -0.222 0.000 0.966 332 D HN 0.351 nan 8.370 nan 0.000 0.476 333 L N 1.735 122.875 121.223 -0.139 0.000 2.017 333 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 333 L C 1.982 178.831 176.870 -0.036 0.000 1.073 333 L CA 1.734 56.534 54.840 -0.067 0.000 0.745 333 L CB -0.409 41.649 42.059 -0.001 0.000 0.894 333 L HN -0.190 nan 8.230 nan 0.000 0.432 334 E N -0.184 119.995 120.200 -0.034 0.000 2.160 334 E HA -0.217 4.132 4.350 -0.000 0.000 0.195 334 E C 2.336 178.950 176.600 0.023 0.000 0.991 334 E CA 1.394 57.802 56.400 0.013 0.000 0.810 334 E CB -0.399 29.311 29.700 0.016 0.000 0.742 334 E HN 0.546 nan 8.360 nan 0.000 0.466 335 L N 0.102 121.315 121.223 -0.017 0.000 2.027 335 L HA -0.116 4.223 4.340 -0.000 0.000 0.206 335 L C 2.691 179.495 176.870 -0.110 0.000 1.074 335 L CA 1.004 55.788 54.840 -0.092 0.000 0.745 335 L CB -0.270 41.663 42.059 -0.210 0.000 0.898 335 L HN 0.172 nan 8.230 nan 0.000 0.433 336 M N -0.135 119.411 119.600 -0.091 0.000 2.106 336 M HA -0.305 4.175 4.480 -0.000 0.000 0.259 336 M C 2.137 178.464 176.300 0.044 0.000 1.068 336 M CA 1.930 57.214 55.300 -0.026 0.000 1.100 336 M CB -0.049 32.453 32.600 -0.162 0.000 1.351 336 M HN 0.058 nan 8.290 nan 0.000 0.404 337 K N -0.366 120.035 120.400 0.002 0.000 2.148 337 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 337 K C 1.937 178.523 176.600 -0.023 0.000 1.050 337 K CA 1.619 57.906 56.287 0.001 0.000 0.942 337 K CB -0.173 32.340 32.500 0.021 0.000 0.724 337 K HN 0.546 nan 8.250 nan 0.000 0.446 338 E N 0.382 120.580 120.200 -0.002 0.000 2.076 338 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 338 E C 1.634 178.043 176.600 -0.318 0.000 0.979 338 E CA 0.767 57.136 56.400 -0.052 0.000 0.807 338 E CB 0.157 29.924 29.700 0.111 0.000 0.761 338 E HN 0.481 nan 8.360 nan 0.000 0.454 339 H N -1.881 116.929 119.070 -0.434 0.000 2.512 339 H HA 0.030 4.585 4.556 -0.000 0.000 0.279 339 H C -0.069 174.816 175.328 -0.740 0.000 0.999 339 H CA 0.278 55.874 56.048 -0.754 0.000 1.283 339 H CB 0.465 29.942 29.762 -0.474 0.000 1.421 339 H HN 0.099 nan 8.280 nan 0.000 0.554 340 Y N 0.325 120.474 120.300 -0.251 0.000 2.562 340 Y HA 0.216 4.766 4.550 -0.000 0.000 0.343 340 Y C -0.102 175.663 175.900 -0.225 0.000 1.025 340 Y CA -1.340 56.633 58.100 -0.211 0.000 1.082 340 Y CB 1.308 39.661 38.460 -0.178 0.000 1.264 340 Y HN -0.086 nan 8.280 nan 0.000 0.478 341 D N 2.592 122.960 120.400 -0.054 0.000 2.280 341 D HA 0.340 4.980 4.640 -0.000 0.000 0.243 341 D C -0.783 175.245 176.300 -0.454 0.000 1.129 341 D CA -0.042 53.805 54.000 -0.254 0.000 0.848 341 D CB 1.227 41.856 40.800 -0.285 0.000 1.107 341 D HN 0.353 nan 8.370 nan 0.000 0.471 342 L N 3.010 124.005 121.223 -0.380 0.000 2.295 342 L HA 0.391 4.731 4.340 -0.000 0.000 0.285 342 L C -0.482 176.176 176.870 -0.354 0.000 1.035 342 L CA -0.840 53.806 54.840 -0.323 0.000 0.806 342 L CB 0.648 42.628 42.059 -0.132 0.000 1.214 342 L HN 0.263 nan 8.230 nan 0.000 0.426 343 Y N 1.902 122.210 120.300 0.014 0.000 2.429 343 Y HA 0.278 4.828 4.550 -0.000 0.000 0.342 343 Y C 0.501 176.377 175.900 -0.040 0.000 1.004 343 Y CA -1.242 56.851 58.100 -0.012 0.000 1.075 343 Y CB 1.460 39.908 38.460 -0.019 0.000 1.214 343 Y HN 0.609 nan 8.280 nan 0.000 0.455 344 N N 0.310 119.089 118.700 0.132 0.000 2.705 344 N HA -0.166 4.574 4.740 -0.000 0.000 0.255 344 N C -1.090 174.406 175.510 -0.024 0.000 1.008 344 N CA 0.362 53.435 53.050 0.039 0.000 0.742 344 N CB -1.123 37.376 38.487 0.021 0.000 0.906 344 N HN 0.280 nan 8.380 nan 0.000 0.541 345 V N 0.353 120.236 119.914 -0.052 0.000 2.572 345 V HA 0.078 4.198 4.120 -0.000 0.000 0.291 345 V C 0.935 176.905 176.094 -0.207 0.000 1.039 345 V CA 0.177 62.370 62.300 -0.179 0.000 1.055 345 V CB 1.470 33.140 31.823 -0.255 0.000 0.969 345 V HN 0.243 nan 8.190 nan 0.000 0.482 346 E N 3.842 123.873 120.200 -0.282 0.000 2.186 346 E HA 0.331 4.681 4.350 -0.000 0.000 0.255 346 E C -1.578 174.847 176.600 -0.292 0.000 0.881 346 E CA -0.670 55.608 56.400 -0.203 0.000 0.752 346 E CB 0.920 30.531 29.700 -0.147 0.000 1.176 346 E HN 0.664 nan 8.360 nan 0.000 0.421 347 Y N 4.593 124.852 120.300 -0.068 0.000 2.585 347 Y HA 0.101 4.651 4.550 -0.000 0.000 0.354 347 Y C 0.935 176.784 175.900 -0.086 0.000 1.024 347 Y CA -0.203 57.861 58.100 -0.059 0.000 1.321 347 Y CB 0.260 38.733 38.460 0.020 0.000 1.151 347 Y HN 0.607 nan 8.280 nan 0.000 0.525 348 I N 1.202 121.701 120.570 -0.118 0.000 2.185 348 I HA -0.126 4.044 4.170 -0.000 0.000 0.235 348 I C 0.927 177.035 176.117 -0.014 0.000 1.069 348 I CA 1.120 62.334 61.300 -0.144 0.000 1.354 348 I CB -0.169 37.571 38.000 -0.433 0.000 1.093 348 I HN 0.586 nan 8.210 nan 0.000 0.411 349 S N -1.783 113.881 115.700 -0.059 0.000 2.703 349 S HA 0.832 5.302 4.470 -0.000 0.000 0.273 349 S C -0.513 173.863 174.600 -0.373 0.000 1.178 349 S CA -0.234 57.902 58.200 -0.107 0.000 0.838 349 S CB 1.377 64.542 63.200 -0.059 0.000 1.178 349 S HN 0.491 nan 8.310 nan 0.000 0.494 350 G N -0.590 107.570 108.800 -1.067 0.000 2.561 350 G HA2 0.593 4.553 3.960 -0.000 0.000 0.310 350 G HA3 0.593 4.553 3.960 -0.000 0.000 0.310 350 G C -2.371 171.936 174.900 -0.988 0.000 1.292 350 G CA -0.846 43.616 45.100 -1.063 0.000 0.811 350 G HN 0.960 nan 8.290 nan 0.000 0.482 351 L N 0.466 121.563 121.223 -0.209 0.000 2.438 351 L HA 0.523 4.863 4.340 -0.000 0.000 0.270 351 L C -0.206 176.791 176.870 0.212 0.000 0.972 351 L CA -0.781 54.042 54.840 -0.027 0.000 0.831 351 L CB 2.387 44.420 42.059 -0.044 0.000 1.273 351 L HN 0.328 nan 8.230 nan 0.000 0.405 352 K N 2.309 122.797 120.400 0.145 0.000 2.118 352 K HA 0.724 5.044 4.320 -0.000 0.000 0.267 352 K C -1.433 175.165 176.600 -0.003 0.000 0.991 352 K CA -0.429 56.020 56.287 0.270 0.000 0.916 352 K CB 1.507 34.173 32.500 0.277 0.000 1.041 352 K HN 0.238 nan 8.250 nan 0.000 0.455 353 F N 1.042 121.228 119.950 0.393 0.000 2.569 353 F HA 0.337 4.863 4.527 -0.000 0.000 0.312 353 F C 0.179 175.837 175.800 -0.237 0.000 1.109 353 F CA -1.045 57.039 58.000 0.140 0.000 0.919 353 F CB 1.572 40.579 39.000 0.012 0.000 1.211 353 F HN 0.171 nan 8.300 nan 0.000 0.446 354 K N 1.571 121.659 120.400 -0.519 0.000 2.276 354 K HA 0.729 5.049 4.320 -0.000 0.000 0.259 354 K C -0.412 175.891 176.600 -0.495 0.000 1.001 354 K CA -0.287 55.502 56.287 -0.830 0.000 0.927 354 K CB 0.848 32.655 32.500 -1.154 0.000 0.969 354 K HN 0.733 nan 8.250 nan 0.000 0.490 355 A N 0.652 123.385 122.820 -0.144 0.000 2.602 355 A HA 0.683 5.003 4.320 -0.000 0.000 0.290 355 A C -1.024 176.730 177.584 0.282 0.000 1.114 355 A CA -0.540 51.579 52.037 0.137 0.000 0.683 355 A CB 2.269 21.291 19.000 0.036 0.000 1.281 355 A HN 0.567 nan 8.150 nan 0.000 0.416 356 T N -1.190 113.484 114.554 0.200 0.000 2.802 356 T HA 0.542 4.892 4.350 -0.000 0.000 0.311 356 T C 0.257 174.968 174.700 0.018 0.000 1.405 356 T CA 0.608 62.744 62.100 0.059 0.000 1.016 356 T CB 1.339 70.157 68.868 -0.084 0.000 1.352 356 T HN 1.712 nan 8.240 nan 0.000 0.498 357 T N -0.905 113.634 114.554 -0.024 0.000 3.085 357 T HA 0.342 4.692 4.350 -0.000 0.000 0.264 357 T C 1.397 176.054 174.700 -0.072 0.000 1.019 357 T CA 0.653 62.730 62.100 -0.039 0.000 0.910 357 T CB 0.146 68.982 68.868 -0.055 0.000 1.059 357 T HN 0.702 nan 8.240 nan 0.000 0.542 358 G N 0.615 109.355 108.800 -0.099 0.000 3.324 358 G HA2 0.322 4.281 3.960 -0.000 0.000 0.251 358 G HA3 0.322 4.281 3.960 -0.000 0.000 0.251 358 G C 1.091 175.906 174.900 -0.142 0.000 1.072 358 G CA -0.284 44.740 45.100 -0.128 0.000 0.787 358 G HN 0.458 nan 8.290 nan 0.000 0.537 359 L N -0.533 120.572 121.223 -0.196 0.000 2.042 359 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 359 L C 1.807 178.506 176.870 -0.285 0.000 1.076 359 L CA 1.238 55.861 54.840 -0.361 0.000 0.749 359 L CB -0.191 41.496 42.059 -0.620 0.000 0.893 359 L HN 0.270 nan 8.230 nan 0.000 0.432 360 F N -1.560 118.479 119.950 0.149 0.000 2.664 360 F HA 0.122 4.649 4.527 -0.000 0.000 0.303 360 F C 1.982 177.921 175.800 0.232 0.000 1.092 360 F CA -0.241 57.923 58.000 0.274 0.000 1.305 360 F CB -0.202 38.910 39.000 0.186 0.000 1.054 360 F HN -0.178 nan 8.300 nan 0.000 0.565 361 K N 0.624 121.103 120.400 0.131 0.000 2.063 361 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 361 K C 1.141 177.867 176.600 0.210 0.000 1.048 361 K CA 1.785 58.049 56.287 -0.038 0.000 0.928 361 K CB -0.232 32.112 32.500 -0.259 0.000 0.713 361 K HN 0.212 nan 8.250 nan 0.000 0.442 362 D N 0.207 120.733 120.400 0.209 0.000 2.178 362 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 362 D C 1.665 178.164 176.300 0.331 0.000 0.974 362 D CA 0.779 54.906 54.000 0.211 0.000 0.841 362 D CB -0.233 40.647 40.800 0.133 0.000 0.953 362 D HN 0.091 nan 8.370 nan 0.000 0.478 363 F N 1.597 121.768 119.950 0.367 0.000 2.098 363 F HA -0.147 4.380 4.527 -0.000 0.000 0.294 363 F C 2.095 178.210 175.800 0.524 0.000 1.107 363 F CA 0.950 59.259 58.000 0.516 0.000 1.234 363 F CB -0.073 39.344 39.000 0.695 0.000 1.002 363 F HN -0.210 nan 8.300 nan 0.000 0.472 364 I N 0.738 121.681 120.570 0.622 0.000 2.208 364 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 364 I C 2.078 178.388 176.117 0.321 0.000 1.097 364 I CA 1.495 63.079 61.300 0.474 0.000 1.363 364 I CB -1.557 36.831 38.000 0.647 0.000 1.051 364 I HN 0.197 nan 8.210 nan 0.000 0.413 365 D N 0.804 121.415 120.400 0.352 0.000 2.084 365 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 365 D C 2.207 178.581 176.300 0.123 0.000 0.990 365 D CA 1.298 55.439 54.000 0.235 0.000 0.826 365 D CB -0.157 40.773 40.800 0.217 0.000 0.971 365 D HN 0.320 nan 8.370 nan 0.000 0.453 366 K N -0.378 120.046 120.400 0.039 0.000 2.026 366 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 366 K C 2.212 178.684 176.600 -0.213 0.000 1.048 366 K CA 1.201 57.406 56.287 -0.136 0.000 0.929 366 K CB -0.230 32.093 32.500 -0.295 0.000 0.713 366 K HN 0.156 nan 8.250 nan 0.000 0.439 367 W N 0.689 121.924 121.300 -0.109 0.000 2.467 367 W HA -0.063 4.596 4.660 -0.000 0.000 0.275 367 W C 2.204 178.695 176.519 -0.047 0.000 1.239 367 W CA 1.063 58.333 57.345 -0.126 0.000 1.266 367 W CB -0.187 29.088 29.460 -0.309 0.000 1.112 367 W HN 0.118 nan 8.180 nan 0.000 0.576 368 T N -0.693 113.964 114.554 0.173 0.000 2.777 368 T HA -0.281 4.069 4.350 -0.000 0.000 0.266 368 T C 1.362 176.105 174.700 0.073 0.000 1.040 368 T CA 1.466 63.633 62.100 0.112 0.000 1.141 368 T CB -0.765 68.158 68.868 0.091 0.000 0.868 368 T HN 0.193 nan 8.240 nan 0.000 0.444 369 Y N 2.177 122.464 120.300 -0.022 0.000 2.145 369 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 369 Y C 2.032 177.893 175.900 -0.064 0.000 1.145 369 Y CA 1.015 59.085 58.100 -0.049 0.000 1.148 369 Y CB -0.450 37.965 38.460 -0.075 0.000 0.981 369 Y HN 0.057 nan 8.280 nan 0.000 0.507 370 I N 0.998 121.508 120.570 -0.099 0.000 2.264 370 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 370 I C 2.449 178.482 176.117 -0.141 0.000 1.111 370 I CA 1.583 62.776 61.300 -0.177 0.000 1.382 370 I CB -1.309 36.598 38.000 -0.155 0.000 1.060 370 I HN 0.302 nan 8.210 nan 0.000 0.418 371 K N 1.292 121.667 120.400 -0.042 0.000 2.057 371 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 371 K C 2.026 178.567 176.600 -0.099 0.000 1.049 371 K CA 2.201 58.471 56.287 -0.029 0.000 0.931 371 K CB -0.143 32.375 32.500 0.029 0.000 0.714 371 K HN 0.492 nan 8.250 nan 0.000 0.440 372 T N -1.900 112.567 114.554 -0.144 0.000 3.023 372 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 372 T C 1.557 176.128 174.700 -0.216 0.000 1.093 372 T CA 1.290 63.298 62.100 -0.153 0.000 1.129 372 T CB -0.376 68.418 68.868 -0.123 0.000 0.899 372 T HN 0.281 nan 8.240 nan 0.000 0.491 373 T N 0.331 114.675 114.554 -0.351 0.000 3.251 373 T HA 0.504 4.854 4.350 -0.000 0.000 0.259 373 T C 0.290 174.851 174.700 -0.232 0.000 0.998 373 T CA -0.183 61.707 62.100 -0.350 0.000 0.905 373 T CB -0.551 67.934 68.868 -0.637 0.000 1.067 373 T HN 0.566 nan 8.240 nan 0.000 0.569 374 S N -0.741 114.856 115.700 -0.171 0.000 2.588 374 S HA 0.770 5.240 4.470 -0.000 0.000 0.269 374 S C -1.759 172.779 174.600 -0.103 0.000 1.157 374 S CA -0.972 57.155 58.200 -0.122 0.000 0.824 374 S CB 2.315 65.449 63.200 -0.110 0.000 1.126 374 S HN 0.124 nan 8.310 nan 0.000 0.464 375 E N -0.227 119.917 120.200 -0.093 0.000 2.392 375 E HA 0.741 5.091 4.350 -0.000 0.000 0.269 375 E C 0.735 177.265 176.600 -0.117 0.000 0.924 375 E CA 0.136 56.479 56.400 -0.096 0.000 0.784 375 E CB 1.305 30.960 29.700 -0.075 0.000 1.292 375 E HN 1.356 nan 8.360 nan 0.000 0.447 376 G N 1.137 109.853 108.800 -0.140 0.000 2.574 376 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.282 376 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.282 376 G C 1.008 175.706 174.900 -0.337 0.000 1.257 376 G CA 1.348 46.333 45.100 -0.190 0.000 0.956 376 G HN 0.816 nan 8.290 nan 0.000 0.560 377 A N -0.873 121.719 122.820 -0.381 0.000 1.887 377 A HA -0.267 4.053 4.320 -0.000 0.000 0.225 377 A C 2.558 179.882 177.584 -0.435 0.000 1.464 377 A CA 3.826 55.511 52.037 -0.586 0.000 0.717 377 A CB -0.691 18.256 19.000 -0.089 0.000 0.848 377 A HN 1.273 nan 8.150 nan 0.000 0.477 378 I N -0.114 120.347 120.570 -0.181 0.000 2.194 378 I HA -0.258 3.911 4.170 -0.000 0.000 0.246 378 I C 2.432 178.500 176.117 -0.083 0.000 1.093 378 I CA 2.278 63.533 61.300 -0.074 0.000 1.355 378 I CB -1.322 36.662 38.000 -0.027 0.000 1.046 378 I HN 0.564 nan 8.210 nan 0.000 0.413 379 K N 0.474 120.790 120.400 -0.140 0.000 2.057 379 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 379 K C 2.135 178.646 176.600 -0.149 0.000 1.049 379 K CA 1.236 57.454 56.287 -0.116 0.000 0.931 379 K CB 0.113 32.535 32.500 -0.130 0.000 0.714 379 K HN 0.248 nan 8.250 nan 0.000 0.440 380 Q N 0.630 120.245 119.800 -0.308 0.000 2.079 380 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 380 Q C 2.216 178.102 176.000 -0.190 0.000 0.974 380 Q CA 1.167 56.762 55.803 -0.346 0.000 0.840 380 Q CB -0.191 28.102 28.738 -0.742 0.000 0.898 380 Q HN 0.402 nan 8.270 nan 0.000 0.430 381 L N 0.020 121.137 121.223 -0.176 0.000 2.201 381 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 381 L C 2.337 179.177 176.870 -0.050 0.000 1.105 381 L CA 0.819 55.633 54.840 -0.043 0.000 0.775 381 L CB -0.568 41.496 42.059 0.009 0.000 0.913 381 L HN 0.105 nan 8.230 nan 0.000 0.440 382 A N 0.399 123.243 122.820 0.040 0.000 1.898 382 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 382 A C 2.324 179.926 177.584 0.031 0.000 1.181 382 A CA 1.413 53.545 52.037 0.157 0.000 0.620 382 A CB -0.246 18.933 19.000 0.298 0.000 0.819 382 A HN 0.298 nan 8.150 nan 0.000 0.442 383 K N -0.319 120.095 120.400 0.025 0.000 2.057 383 K HA -0.035 4.284 4.320 -0.000 0.000 0.207 383 K C 1.888 178.515 176.600 0.045 0.000 1.049 383 K CA 1.261 57.573 56.287 0.042 0.000 0.931 383 K CB -0.406 32.118 32.500 0.041 0.000 0.714 383 K HN 0.419 nan 8.250 nan 0.000 0.440 384 L N 0.627 121.872 121.223 0.037 0.000 2.079 384 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 384 L C 2.508 179.365 176.870 -0.021 0.000 1.081 384 L CA 1.013 55.887 54.840 0.057 0.000 0.752 384 L CB -0.214 41.898 42.059 0.088 0.000 0.896 384 L HN 0.330 nan 8.230 nan 0.000 0.433 385 M N -0.830 118.661 119.600 -0.182 0.000 2.132 385 M HA -0.183 4.296 4.480 -0.000 0.000 0.263 385 M C 2.304 178.622 176.300 0.030 0.000 1.065 385 M CA 1.657 56.790 55.300 -0.278 0.000 1.122 385 M CB -0.888 31.033 32.600 -1.132 0.000 1.365 385 M HN 0.251 nan 8.290 nan 0.000 0.411 386 L N -0.007 121.229 121.223 0.022 0.000 2.093 386 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 386 L C 1.861 178.850 176.870 0.199 0.000 1.085 386 L CA 0.907 55.861 54.840 0.190 0.000 0.755 386 L CB -0.737 41.406 42.059 0.139 0.000 0.904 386 L HN 0.366 nan 8.230 nan 0.000 0.435 387 N N -1.035 117.752 118.700 0.145 0.000 2.392 387 N HA -0.019 4.721 4.740 -0.000 0.000 0.177 387 N C 1.647 177.247 175.510 0.150 0.000 1.066 387 N CA 0.569 53.713 53.050 0.157 0.000 0.895 387 N CB 0.404 38.978 38.487 0.144 0.000 0.988 387 N HN 0.147 nan 8.380 nan 0.000 0.457 388 S N 0.853 116.623 115.700 0.117 0.000 2.558 388 S HA 0.079 4.549 4.470 -0.000 0.000 0.217 388 S C 1.705 176.344 174.600 0.065 0.000 0.975 388 S CA -0.227 58.021 58.200 0.081 0.000 0.912 388 S CB 0.238 63.468 63.200 0.051 0.000 0.776 388 S HN 0.118 nan 8.310 nan 0.000 0.526 389 L N 1.411 122.688 121.223 0.091 0.000 1.988 389 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 389 L C 2.005 178.934 176.870 0.099 0.000 1.071 389 L CA 1.806 56.674 54.840 0.047 0.000 0.744 389 L CB -1.289 40.745 42.059 -0.041 0.000 0.893 389 L HN 0.358 nan 8.230 nan 0.000 0.433 390 Y N 0.688 120.970 120.300 -0.029 0.000 2.173 390 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 390 Y C 2.204 178.090 175.900 -0.023 0.000 1.192 390 Y CA 1.873 59.924 58.100 -0.081 0.000 1.176 390 Y CB -1.055 37.276 38.460 -0.215 0.000 0.969 390 Y HN 0.233 nan 8.280 nan 0.000 0.519 391 G N 0.490 109.113 108.800 -0.295 0.000 2.442 391 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 391 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 391 G C 1.754 176.488 174.900 -0.278 0.000 1.141 391 G CA 0.934 45.823 45.100 -0.352 0.000 0.763 391 G HN 0.264 nan 8.290 nan 0.000 0.554 392 K N -0.188 120.102 120.400 -0.184 0.000 2.362 392 K HA 0.049 4.369 4.320 -0.000 0.000 0.200 392 K C 1.857 178.229 176.600 -0.379 0.000 1.046 392 K CA 0.522 56.656 56.287 -0.255 0.000 0.952 392 K CB -0.264 32.072 32.500 -0.273 0.000 0.753 392 K HN 0.476 nan 8.250 nan 0.000 0.466 393 F N -0.436 119.358 119.950 -0.260 0.000 2.582 393 F HA 0.130 4.656 4.527 -0.000 0.000 0.290 393 F C 1.868 177.515 175.800 -0.256 0.000 1.115 393 F CA 0.374 58.243 58.000 -0.218 0.000 1.445 393 F CB 0.085 38.988 39.000 -0.162 0.000 1.126 393 F HN -0.122 nan 8.300 nan 0.000 0.574 394 A N -0.374 122.297 122.820 -0.248 0.000 2.390 394 A HA 0.229 4.549 4.320 -0.000 0.000 0.232 394 A C 0.977 178.362 177.584 -0.330 0.000 1.233 394 A CA 0.089 51.952 52.037 -0.289 0.000 0.907 394 A CB -0.805 17.970 19.000 -0.374 0.000 0.967 394 A HN 0.160 nan 8.150 nan 0.000 0.512 395 S N 0.421 115.951 115.700 -0.283 0.000 2.566 395 S HA 0.116 4.586 4.470 -0.000 0.000 0.280 395 S C 0.007 174.468 174.600 -0.232 0.000 1.343 395 S CA -0.213 57.856 58.200 -0.220 0.000 1.036 395 S CB 0.224 63.321 63.200 -0.171 0.000 0.866 395 S HN 0.437 nan 8.310 nan 0.000 0.526 396 N N 2.015 120.605 118.700 -0.182 0.000 2.458 396 N HA 0.340 5.080 4.740 -0.000 0.000 0.270 396 N C -1.772 173.654 175.510 -0.139 0.000 1.102 396 N CA -1.956 50.989 53.050 -0.174 0.000 0.967 396 N CB 0.868 39.288 38.487 -0.112 0.000 1.078 396 N HN 0.339 nan 8.380 nan 0.000 0.471 397 P HA -0.080 nan 4.420 nan 0.000 0.222 397 P C -0.527 176.722 177.300 -0.084 0.000 1.147 397 P CA 0.749 63.782 63.100 -0.111 0.000 0.790 397 P CB 0.076 31.708 31.700 -0.113 0.000 0.780 398 D N -0.072 120.284 120.400 -0.073 0.000 2.450 398 D HA -0.005 4.635 4.640 -0.000 0.000 0.247 398 D C 0.505 176.770 176.300 -0.059 0.000 1.162 398 D CA 0.442 54.410 54.000 -0.053 0.000 0.879 398 D CB 0.867 41.644 40.800 -0.039 0.000 1.163 398 D HN -0.135 nan 8.370 nan 0.000 0.472 399 V N 2.869 122.750 119.914 -0.054 0.000 3.276 399 V HA 0.021 4.141 4.120 -0.000 0.000 0.319 399 V C 0.547 176.614 176.094 -0.046 0.000 1.476 399 V CA -0.298 61.963 62.300 -0.066 0.000 1.097 399 V CB 0.394 32.173 31.823 -0.074 0.000 0.988 399 V HN 0.515 nan 8.190 nan 0.000 0.473 400 T N 2.585 117.120 114.554 -0.031 0.000 2.822 400 T HA 0.390 4.740 4.350 -0.000 0.000 0.288 400 T C 0.620 175.307 174.700 -0.023 0.000 0.991 400 T CA 0.977 63.065 62.100 -0.021 0.000 1.176 400 T CB 0.676 69.532 68.868 -0.019 0.000 0.951 400 T HN 0.558 nan 8.240 nan 0.000 0.526 401 G N 2.477 111.267 108.800 -0.016 0.000 2.481 401 G HA2 0.543 4.503 3.960 -0.000 0.000 0.315 401 G HA3 0.543 4.503 3.960 -0.000 0.000 0.315 401 G C -0.755 174.124 174.900 -0.035 0.000 1.231 401 G CA -1.007 44.081 45.100 -0.022 0.000 0.968 401 G HN 0.585 nan 8.290 nan 0.000 0.482 402 K N 0.121 120.497 120.400 -0.040 0.000 2.382 402 K HA 0.342 4.662 4.320 -0.000 0.000 0.275 402 K C -0.446 176.136 176.600 -0.029 0.000 1.009 402 K CA -0.150 56.139 56.287 0.003 0.000 0.970 402 K CB 1.584 34.100 32.500 0.027 0.000 0.934 402 K HN 0.150 nan 8.250 nan 0.000 0.479 403 V N 5.238 125.075 119.914 -0.129 0.000 2.417 403 V HA 0.240 4.360 4.120 -0.000 0.000 0.291 403 V C -2.158 173.733 176.094 -0.339 0.000 1.024 403 V CA -2.172 59.829 62.300 -0.498 0.000 0.861 403 V CB 1.517 32.768 31.823 -0.954 0.000 0.985 403 V HN 0.674 nan 8.190 nan 0.000 0.436 404 P HA 0.453 nan 4.420 nan 0.000 0.275 404 P C -1.555 175.675 177.300 -0.117 0.000 1.266 404 P CA -0.106 62.771 63.100 -0.372 0.000 0.793 404 P CB 0.370 31.992 31.700 -0.130 0.000 1.074 405 Y N -2.931 117.229 120.300 -0.234 0.000 2.673 405 Y HA 0.316 4.866 4.550 -0.000 0.000 0.357 405 Y C -2.091 173.739 175.900 -0.116 0.000 1.211 405 Y CA -1.382 56.647 58.100 -0.117 0.000 1.307 405 Y CB -0.437 37.938 38.460 -0.141 0.000 1.384 405 Y HN 0.129 nan 8.280 nan 0.000 0.499 406 L N 4.608 125.851 121.223 0.032 0.000 2.536 406 L HA 0.284 4.624 4.340 -0.000 0.000 0.282 406 L C 0.624 177.476 176.870 -0.029 0.000 1.147 406 L CA 0.257 55.059 54.840 -0.063 0.000 0.936 406 L CB -0.309 41.761 42.059 0.018 0.000 1.279 406 L HN 0.676 nan 8.230 nan 0.000 0.461 407 K N 2.933 123.150 120.400 -0.304 0.000 2.524 407 K HA -0.110 4.210 4.320 -0.000 0.000 0.279 407 K C 0.994 177.609 176.600 0.025 0.000 0.993 407 K CA 0.207 56.419 56.287 -0.125 0.000 1.030 407 K CB 0.686 33.032 32.500 -0.257 0.000 0.891 407 K HN 0.685 nan 8.250 nan 0.000 0.488 408 E N 2.111 122.377 120.200 0.110 0.000 2.276 408 E HA -0.349 4.001 4.350 -0.000 0.000 0.226 408 E C 0.975 177.587 176.600 0.021 0.000 1.090 408 E CA 2.593 59.030 56.400 0.061 0.000 0.930 408 E CB -0.367 29.366 29.700 0.056 0.000 0.791 408 E HN 0.798 nan 8.360 nan 0.000 0.467 409 N N -1.019 117.683 118.700 0.003 0.000 2.383 409 N HA 0.121 4.861 4.740 -0.000 0.000 0.192 409 N C 0.974 176.470 175.510 -0.023 0.000 1.141 409 N CA 0.722 53.767 53.050 -0.009 0.000 0.851 409 N CB 0.924 39.405 38.487 -0.010 0.000 0.976 409 N HN 0.297 nan 8.380 nan 0.000 0.465 410 G N -2.258 106.522 108.800 -0.034 0.000 2.184 410 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.206 410 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.206 410 G C 0.182 175.034 174.900 -0.079 0.000 0.995 410 G CA -0.037 45.035 45.100 -0.047 0.000 0.651 410 G HN 0.774 nan 8.290 nan 0.000 0.511 411 A N -0.282 122.479 122.820 -0.098 0.000 2.263 411 A HA 0.897 5.217 4.320 -0.000 0.000 0.318 411 A C 0.291 177.750 177.584 -0.209 0.000 1.111 411 A CA -0.552 51.404 52.037 -0.136 0.000 0.901 411 A CB 0.739 19.674 19.000 -0.108 0.000 1.280 411 A HN 0.720 nan 8.150 nan 0.000 0.503 412 L N 0.323 121.401 121.223 -0.242 0.000 2.334 412 L HA 0.589 4.929 4.340 -0.000 0.000 0.277 412 L C 0.744 177.293 176.870 -0.536 0.000 1.075 412 L CA -0.267 54.326 54.840 -0.411 0.000 0.804 412 L CB 1.460 43.318 42.059 -0.334 0.000 1.174 412 L HN 0.826 nan 8.230 nan 0.000 0.438 413 G N 1.438 109.631 108.800 -1.012 0.000 2.569 413 G HA2 0.739 4.698 3.960 -0.000 0.000 0.300 413 G HA3 0.739 4.698 3.960 -0.000 0.000 0.300 413 G C -1.643 172.663 174.900 -0.991 0.000 1.269 413 G CA -0.346 44.209 45.100 -0.909 0.000 0.959 413 G HN 0.295 nan 8.290 nan 0.000 0.478 414 F N -0.158 119.760 119.950 -0.053 0.000 2.557 414 F HA 0.574 5.101 4.527 -0.000 0.000 0.316 414 F C 0.426 176.282 175.800 0.094 0.000 1.141 414 F CA -0.779 57.237 58.000 0.027 0.000 0.922 414 F CB 2.610 41.599 39.000 -0.017 0.000 1.194 414 F HN 0.147 nan 8.300 nan 0.000 0.443 415 R N 2.088 122.712 120.500 0.207 0.000 2.637 415 R HA 0.565 4.905 4.340 -0.000 0.000 0.291 415 R C -1.260 175.046 176.300 0.011 0.000 0.963 415 R CA -1.360 54.785 56.100 0.076 0.000 0.901 415 R CB 2.222 32.505 30.300 -0.028 0.000 1.160 415 R HN 0.520 nan 8.270 nan 0.000 0.457 416 L N 2.636 123.858 121.223 -0.001 0.000 2.597 416 L HA 0.140 4.480 4.340 -0.000 0.000 0.271 416 L C 0.562 177.399 176.870 -0.055 0.000 1.157 416 L CA 0.785 55.611 54.840 -0.022 0.000 0.928 416 L CB 0.297 42.346 42.059 -0.018 0.000 1.216 416 L HN 0.787 nan 8.230 nan 0.000 0.481 417 G N 4.302 113.057 108.800 -0.076 0.000 2.631 417 G HA2 0.101 4.061 3.960 -0.000 0.000 0.271 417 G HA3 0.101 4.061 3.960 -0.000 0.000 0.271 417 G C -0.438 174.438 174.900 -0.040 0.000 1.302 417 G CA -0.678 44.365 45.100 -0.095 0.000 1.002 417 G HN 0.730 nan 8.290 nan 0.000 0.519 418 E N 0.423 120.615 120.200 -0.014 0.000 2.384 418 E HA 0.052 4.402 4.350 -0.000 0.000 0.266 418 E C -0.094 176.510 176.600 0.006 0.000 1.012 418 E CA 0.204 56.606 56.400 0.004 0.000 0.901 418 E CB 0.881 30.596 29.700 0.025 0.000 0.967 418 E HN 0.411 nan 8.360 nan 0.000 0.435 419 E N 2.786 122.986 120.200 0.000 0.000 2.480 419 E HA -0.075 4.275 4.350 -0.000 0.000 0.258 419 E C -0.275 176.325 176.600 -0.000 0.000 0.984 419 E CA 0.747 57.145 56.400 -0.003 0.000 0.930 419 E CB 0.469 30.167 29.700 -0.003 0.000 0.936 419 E HN 0.365 nan 8.360 nan 0.000 0.466 420 E N 1.445 121.642 120.200 -0.006 0.000 2.339 420 E HA 0.551 4.900 4.350 -0.000 0.000 0.262 420 E C -0.806 175.781 176.600 -0.023 0.000 0.934 420 E CA -0.845 55.550 56.400 -0.008 0.000 0.802 420 E CB 2.211 31.909 29.700 -0.004 0.000 1.275 420 E HN 0.280 nan 8.360 nan 0.000 0.427 421 T N 0.636 115.174 114.554 -0.027 0.000 2.942 421 T HA 0.287 4.637 4.350 -0.000 0.000 0.327 421 T C -0.977 173.697 174.700 -0.043 0.000 1.360 421 T CA -0.887 61.189 62.100 -0.040 0.000 1.055 421 T CB 1.753 70.598 68.868 -0.039 0.000 1.261 421 T HN 0.202 nan 8.240 nan 0.000 0.485 422 K N 1.320 121.686 120.400 -0.057 0.000 2.098 422 K HA 0.428 4.748 4.320 -0.000 0.000 0.258 422 K C -0.800 175.768 176.600 -0.054 0.000 0.973 422 K CA -0.910 55.343 56.287 -0.056 0.000 0.898 422 K CB 0.771 33.227 32.500 -0.074 0.000 1.057 422 K HN 0.517 nan 8.250 nan 0.000 0.447 423 D N 3.598 123.974 120.400 -0.040 0.000 2.359 423 D HA 0.205 4.845 4.640 -0.000 0.000 0.230 423 D C -2.093 174.186 176.300 -0.035 0.000 1.118 423 D CA -1.256 52.725 54.000 -0.032 0.000 0.844 423 D CB 1.015 41.809 40.800 -0.011 0.000 1.059 423 D HN 0.230 nan 8.370 nan 0.000 0.493 424 P HA -0.096 nan 4.420 nan 0.000 0.269 424 P C 0.990 178.276 177.300 -0.024 0.000 1.200 424 P CA -0.319 62.744 63.100 -0.061 0.000 0.779 424 P CB 0.986 32.642 31.700 -0.073 0.000 0.841 425 V N 0.355 120.231 119.914 -0.062 0.000 2.278 425 V HA -0.080 4.040 4.120 -0.000 0.000 0.238 425 V C 0.367 176.511 176.094 0.084 0.000 1.039 425 V CA 1.299 63.575 62.300 -0.039 0.000 1.017 425 V CB -0.653 30.995 31.823 -0.291 0.000 0.657 425 V HN 0.559 nan 8.190 nan 0.000 0.462 426 Y N 0.225 120.452 120.300 -0.122 0.000 2.477 426 Y HA 0.244 4.794 4.550 -0.000 0.000 0.332 426 Y C 1.323 177.254 175.900 0.052 0.000 1.151 426 Y CA -0.402 57.687 58.100 -0.019 0.000 1.349 426 Y CB 0.479 38.859 38.460 -0.133 0.000 1.108 426 Y HN 0.314 nan 8.280 nan 0.000 0.567 427 T N 0.614 115.040 114.554 -0.213 0.000 2.721 427 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 427 T C -0.883 173.708 174.700 -0.182 0.000 1.038 427 T CA 1.787 63.787 62.100 -0.167 0.000 1.145 427 T CB -1.021 67.753 68.868 -0.157 0.000 0.858 427 T HN 0.393 nan 8.240 nan 0.000 0.459 428 P HA -0.023 nan 4.420 nan 0.000 0.216 428 P C 1.720 179.028 177.300 0.014 0.000 1.150 428 P CA 0.961 63.870 63.100 -0.319 0.000 0.837 428 P CB -0.192 31.058 31.700 -0.750 0.000 0.786 429 M N -0.181 119.474 119.600 0.092 0.000 2.117 429 M HA -0.016 4.464 4.480 -0.000 0.000 0.262 429 M C 1.980 178.401 176.300 0.203 0.000 1.065 429 M CA 2.069 57.499 55.300 0.217 0.000 1.114 429 M CB -1.660 31.042 32.600 0.169 0.000 1.361 429 M HN -0.106 nan 8.290 nan 0.000 0.408 430 G N -1.153 107.773 108.800 0.211 0.000 2.422 430 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 430 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 430 G C 1.399 176.489 174.900 0.316 0.000 1.146 430 G CA 1.154 46.402 45.100 0.246 0.000 0.769 430 G HN 0.423 nan 8.290 nan 0.000 0.547 431 V N 0.000 120.050 119.914 0.227 0.000 2.323 431 V HA -0.039 4.081 4.120 -0.000 0.000 0.244 431 V C 2.421 178.474 176.094 -0.068 0.000 1.041 431 V CA 1.383 63.735 62.300 0.086 0.000 1.025 431 V CB -0.587 31.206 31.823 -0.049 0.000 0.656 431 V HN 0.310 nan 8.190 nan 0.000 0.451 432 F N -0.433 119.526 119.950 0.015 0.000 2.234 432 F HA 0.046 4.573 4.527 -0.000 0.000 0.296 432 F C 2.149 178.055 175.800 0.177 0.000 1.089 432 F CA 1.177 59.190 58.000 0.022 0.000 1.343 432 F CB -0.422 38.617 39.000 0.066 0.000 1.040 432 F HN 0.023 nan 8.300 nan 0.000 0.498 433 I N -0.446 120.355 120.570 0.385 0.000 2.286 433 I HA -0.296 3.873 4.170 -0.000 0.000 0.248 433 I C 2.157 178.462 176.117 0.313 0.000 1.115 433 I CA 1.583 63.087 61.300 0.341 0.000 1.392 433 I CB -0.666 37.476 38.000 0.237 0.000 1.065 433 I HN 0.124 nan 8.210 nan 0.000 0.418 434 T N 0.552 115.266 114.554 0.268 0.000 2.857 434 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 434 T C 2.064 176.819 174.700 0.091 0.000 1.048 434 T CA 1.169 63.403 62.100 0.223 0.000 1.139 434 T CB -0.252 68.676 68.868 0.100 0.000 0.874 434 T HN 0.448 nan 8.240 nan 0.000 0.455 435 A N 0.681 123.479 122.820 -0.036 0.000 1.877 435 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 435 A C 2.087 179.619 177.584 -0.088 0.000 1.186 435 A CA 1.200 53.128 52.037 -0.181 0.000 0.620 435 A CB -1.172 17.557 19.000 -0.452 0.000 0.822 435 A HN 0.667 nan 8.150 nan 0.000 0.443 436 W N -0.331 121.001 121.300 0.053 0.000 2.358 436 W HA -0.075 4.585 4.660 -0.000 0.000 0.303 436 W C 2.802 179.361 176.519 0.067 0.000 1.208 436 W CA 1.232 58.620 57.345 0.073 0.000 1.274 436 W CB -0.124 29.378 29.460 0.070 0.000 1.138 436 W HN 0.411 nan 8.180 nan 0.000 0.515 437 A N 0.512 123.480 122.820 0.246 0.000 1.883 437 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 437 A C 1.948 179.567 177.584 0.058 0.000 1.186 437 A CA 1.833 53.893 52.037 0.038 0.000 0.624 437 A CB -0.810 18.123 19.000 -0.111 0.000 0.822 437 A HN 0.277 nan 8.150 nan 0.000 0.444 438 R N -2.324 118.225 120.500 0.082 0.000 2.083 438 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 438 R C 2.150 178.454 176.300 0.005 0.000 1.137 438 R CA 1.814 57.937 56.100 0.037 0.000 0.951 438 R CB -0.602 29.692 30.300 -0.010 0.000 0.851 438 R HN 0.679 nan 8.270 nan 0.000 0.434 439 Y N 1.692 121.958 120.300 -0.057 0.000 2.114 439 Y HA -0.312 4.237 4.550 -0.000 0.000 0.282 439 Y C 2.314 178.247 175.900 0.056 0.000 1.165 439 Y CA 2.174 60.254 58.100 -0.033 0.000 1.148 439 Y CB -0.529 37.955 38.460 0.040 0.000 0.972 439 Y HN 0.030 nan 8.280 nan 0.000 0.504 440 T N -0.699 113.978 114.554 0.205 0.000 2.595 440 T HA -0.227 4.123 4.350 -0.000 0.000 0.264 440 T C 1.783 176.645 174.700 0.269 0.000 1.058 440 T CA 2.518 64.731 62.100 0.188 0.000 1.166 440 T CB -0.899 68.020 68.868 0.086 0.000 0.863 440 T HN 0.405 nan 8.240 nan 0.000 0.415 441 T N 2.243 116.953 114.554 0.260 0.000 2.652 441 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 441 T C 2.045 176.818 174.700 0.122 0.000 1.039 441 T CA 1.254 63.597 62.100 0.405 0.000 1.153 441 T CB -0.562 68.487 68.868 0.302 0.000 0.863 441 T HN 0.289 nan 8.240 nan 0.000 0.428 442 I N 1.723 122.214 120.570 -0.133 0.000 2.179 442 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 442 I C 2.990 178.959 176.117 -0.247 0.000 1.088 442 I CA 1.681 62.767 61.300 -0.356 0.000 1.357 442 I CB -0.844 36.761 38.000 -0.658 0.000 1.051 442 I HN 0.433 nan 8.210 nan 0.000 0.409 443 T N -0.666 113.712 114.554 -0.293 0.000 2.788 443 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 443 T C 1.965 176.546 174.700 -0.198 0.000 1.044 443 T CA 1.055 62.986 62.100 -0.281 0.000 1.139 443 T CB -0.515 68.082 68.868 -0.452 0.000 0.867 443 T HN 0.357 nan 8.240 nan 0.000 0.454 444 A N 1.870 124.585 122.820 -0.176 0.000 1.897 444 A HA 0.433 4.753 4.320 -0.000 0.000 0.215 444 A C 2.828 180.218 177.584 -0.324 0.000 1.181 444 A CA 1.645 53.477 52.037 -0.342 0.000 0.620 444 A CB -1.387 17.205 19.000 -0.680 0.000 0.821 444 A HN 0.711 nan 8.150 nan 0.000 0.443 445 A N -0.651 122.046 122.820 -0.206 0.000 1.851 445 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 445 A C 2.155 179.702 177.584 -0.061 0.000 1.195 445 A CA 2.265 54.245 52.037 -0.095 0.000 0.622 445 A CB -0.755 18.268 19.000 0.038 0.000 0.831 445 A HN 0.511 nan 8.150 nan 0.000 0.444 446 Q N -0.083 119.670 119.800 -0.079 0.000 2.173 446 Q HA -0.149 4.191 4.340 -0.000 0.000 0.208 446 Q C 1.909 177.822 176.000 -0.145 0.000 0.989 446 Q CA 2.344 58.078 55.803 -0.114 0.000 0.872 446 Q CB -0.657 27.977 28.738 -0.173 0.000 0.909 446 Q HN 0.604 nan 8.270 nan 0.000 0.420 447 A N -1.366 121.357 122.820 -0.160 0.000 2.015 447 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 447 A C 1.630 179.131 177.584 -0.137 0.000 1.163 447 A CA 1.244 53.183 52.037 -0.164 0.000 0.646 447 A CB -0.281 18.606 19.000 -0.188 0.000 0.806 447 A HN 0.511 nan 8.150 nan 0.000 0.448 448 C N -1.485 117.737 119.300 -0.130 0.000 2.548 448 C HA 0.314 4.774 4.460 -0.000 0.000 0.297 448 C C 1.510 176.477 174.990 -0.039 0.000 1.422 448 C CA -0.845 58.106 59.018 -0.112 0.000 1.785 448 C CB -2.443 25.189 27.740 -0.181 0.000 2.593 448 C HN 0.649 nan 8.230 nan 0.000 0.545 449 Y N 3.739 123.964 120.300 -0.126 0.000 2.132 449 Y HA -0.294 4.256 4.550 -0.000 0.000 0.280 449 Y C 2.234 178.125 175.900 -0.014 0.000 1.193 449 Y CA 2.552 60.603 58.100 -0.082 0.000 1.157 449 Y CB -0.105 38.250 38.460 -0.176 0.000 0.966 449 Y HN 0.546 nan 8.280 nan 0.000 0.511 450 D N -0.728 119.633 120.400 -0.064 0.000 2.310 450 D HA -0.163 4.477 4.640 -0.000 0.000 0.212 450 D C 1.533 177.791 176.300 -0.070 0.000 0.965 450 D CA 1.277 55.226 54.000 -0.084 0.000 0.879 450 D CB -0.393 40.399 40.800 -0.013 0.000 0.921 450 D HN 0.450 nan 8.370 nan 0.000 0.510 451 R N -0.923 119.535 120.500 -0.070 0.000 2.487 451 R HA 0.256 4.596 4.340 -0.000 0.000 0.272 451 R C 0.194 176.450 176.300 -0.074 0.000 0.928 451 R CA -0.737 55.335 56.100 -0.047 0.000 1.077 451 R CB 0.653 30.921 30.300 -0.053 0.000 1.265 451 R HN 0.044 nan 8.270 nan 0.000 0.537 452 I N 1.692 122.218 120.570 -0.072 0.000 2.741 452 I HA -0.141 4.029 4.170 -0.000 0.000 0.288 452 I C 0.779 176.849 176.117 -0.078 0.000 1.192 452 I CA 0.330 61.610 61.300 -0.032 0.000 1.426 452 I CB 0.504 38.552 38.000 0.080 0.000 1.367 452 I HN 0.021 nan 8.210 nan 0.000 0.563 453 I N 7.779 128.226 120.570 -0.205 0.000 3.132 453 I HA 0.175 4.345 4.170 -0.000 0.000 0.255 453 I C -0.070 175.821 176.117 -0.376 0.000 1.118 453 I CA 0.529 61.543 61.300 -0.478 0.000 1.463 453 I CB -1.146 36.409 38.000 -0.741 0.000 1.356 453 I HN 0.581 nan 8.210 nan 0.000 0.463 454 Y N 0.242 120.262 120.300 -0.467 0.000 2.571 454 Y HA 0.561 5.111 4.550 -0.000 0.000 0.341 454 Y C -1.343 174.427 175.900 -0.216 0.000 1.076 454 Y CA -1.542 56.274 58.100 -0.475 0.000 1.029 454 Y CB 1.807 39.760 38.460 -0.844 0.000 1.308 454 Y HN 0.027 nan 8.280 nan 0.000 0.461 455 C N 3.462 122.374 119.300 -0.646 0.000 2.547 455 C HA 0.573 5.033 4.460 -0.000 0.000 0.313 455 C C -1.348 173.182 174.990 -0.765 0.000 1.191 455 C CA -0.611 58.165 59.018 -0.403 0.000 1.474 455 C CB 1.309 29.127 27.740 0.129 0.000 2.081 455 C HN 0.778 nan 8.230 nan 0.000 0.476 456 D N 1.149 121.312 120.400 -0.396 0.000 2.381 456 D HA 0.372 5.011 4.640 -0.000 0.000 0.245 456 D C 0.727 177.043 176.300 0.027 0.000 1.297 456 D CA 0.348 54.212 54.000 -0.227 0.000 0.931 456 D CB 0.534 41.234 40.800 -0.167 0.000 1.334 456 D HN 0.762 nan 8.370 nan 0.000 0.535 457 T N 1.780 116.377 114.554 0.072 0.000 13.157 457 T HA -0.331 4.019 4.350 -0.000 0.000 0.419 457 T C 0.797 175.528 174.700 0.052 0.000 1.441 457 T CA 1.962 64.123 62.100 0.102 0.000 2.364 457 T CB -1.205 67.727 68.868 0.105 0.000 2.813 457 T HN 0.567 nan 8.240 nan 0.000 0.644 458 D N 1.979 122.399 120.400 0.033 0.000 2.469 458 D HA 0.365 5.005 4.640 -0.000 0.000 0.213 458 D C 0.493 176.860 176.300 0.112 0.000 1.135 458 D CA 0.579 54.547 54.000 -0.054 0.000 0.834 458 D CB 0.094 40.797 40.800 -0.161 0.000 1.009 458 D HN 0.802 nan 8.370 nan 0.000 0.507 459 S N 0.399 116.269 115.700 0.283 0.000 2.600 459 S HA 0.776 5.246 4.470 -0.000 0.000 0.300 459 S C -0.222 174.675 174.600 0.495 0.000 1.087 459 S CA -1.003 57.479 58.200 0.471 0.000 0.965 459 S CB 1.813 65.279 63.200 0.443 0.000 1.089 459 S HN 0.348 nan 8.310 nan 0.000 0.496 460 I N -0.991 119.909 120.570 0.550 0.000 2.569 460 I HA 0.574 4.744 4.170 -0.000 0.000 0.290 460 I C -1.255 175.167 176.117 0.507 0.000 1.088 460 I CA -0.864 60.659 61.300 0.372 0.000 1.047 460 I CB 1.905 39.948 38.000 0.071 0.000 1.237 460 I HN 0.753 nan 8.210 nan 0.000 0.421 461 H N 6.269 125.409 119.070 0.116 0.000 2.481 461 H HA 0.689 5.244 4.556 -0.000 0.000 0.333 461 H C -0.950 174.364 175.328 -0.023 0.000 1.066 461 H CA -0.913 55.191 56.048 0.093 0.000 1.209 461 H CB 2.330 32.151 29.762 0.099 0.000 1.445 461 H HN 0.409 nan 8.280 nan 0.000 0.488 462 L N 1.753 123.019 121.223 0.072 0.000 2.323 462 L HA 0.396 4.736 4.340 -0.000 0.000 0.265 462 L C 0.548 177.344 176.870 -0.124 0.000 1.012 462 L CA -1.127 53.685 54.840 -0.047 0.000 0.820 462 L CB 2.180 44.233 42.059 -0.010 0.000 1.334 462 L HN 0.612 nan 8.230 nan 0.000 0.427 463 T N -1.397 113.071 114.554 -0.143 0.000 2.904 463 T HA 0.690 5.040 4.350 -0.000 0.000 0.290 463 T C 0.304 174.940 174.700 -0.107 0.000 1.018 463 T CA 0.046 62.074 62.100 -0.120 0.000 1.075 463 T CB 1.485 70.320 68.868 -0.055 0.000 0.986 463 T HN 1.201 nan 8.240 nan 0.000 0.523 464 G N 0.954 109.687 108.800 -0.111 0.000 2.699 464 G HA2 0.029 3.989 3.960 -0.000 0.000 0.686 464 G HA3 0.029 3.989 3.960 -0.000 0.000 0.686 464 G C 0.322 175.133 174.900 -0.149 0.000 1.301 464 G CA 0.099 45.142 45.100 -0.095 0.000 0.816 464 G HN 1.683 nan 8.290 nan 0.000 0.595 465 T N -2.623 111.862 114.554 -0.115 0.000 3.010 465 T HA 0.404 4.754 4.350 -0.000 0.000 0.257 465 T C 0.583 175.249 174.700 -0.056 0.000 1.020 465 T CA 0.966 62.989 62.100 -0.129 0.000 0.938 465 T CB 0.345 69.129 68.868 -0.140 0.000 1.049 465 T HN 0.710 nan 8.240 nan 0.000 0.522 466 E N 1.191 121.374 120.200 -0.028 0.000 2.277 466 E HA 0.478 4.828 4.350 -0.000 0.000 0.274 466 E C -0.600 176.035 176.600 0.059 0.000 1.022 466 E CA -0.764 55.646 56.400 0.018 0.000 0.853 466 E CB 1.582 31.284 29.700 0.004 0.000 1.086 466 E HN 0.349 nan 8.360 nan 0.000 0.397 467 I N 3.645 124.287 120.570 0.119 0.000 2.452 467 I HA 0.079 4.249 4.170 -0.000 0.000 0.287 467 I C -2.032 174.103 176.117 0.030 0.000 1.079 467 I CA -1.873 59.532 61.300 0.174 0.000 1.387 467 I CB 0.227 38.370 38.000 0.237 0.000 1.404 467 I HN 0.165 nan 8.210 nan 0.000 0.522 468 P HA -0.033 nan 4.420 nan 0.000 0.265 468 P C 0.136 177.384 177.300 -0.087 0.000 1.187 468 P CA 0.005 63.049 63.100 -0.094 0.000 0.766 468 P CB 0.521 32.119 31.700 -0.170 0.000 0.820 469 D N 1.638 122.002 120.400 -0.060 0.000 2.178 469 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 469 D C 1.665 177.927 176.300 -0.063 0.000 0.980 469 D CA 1.220 55.193 54.000 -0.045 0.000 0.842 469 D CB -0.077 40.704 40.800 -0.032 0.000 0.948 469 D HN 0.114 nan 8.370 nan 0.000 0.472 470 V N 1.801 121.661 119.914 -0.090 0.000 2.867 470 V HA -0.156 3.963 4.120 -0.000 0.000 0.260 470 V C 2.179 178.195 176.094 -0.131 0.000 1.099 470 V CA 1.113 63.352 62.300 -0.103 0.000 1.122 470 V CB -0.678 31.074 31.823 -0.119 0.000 0.708 470 V HN 0.333 nan 8.190 nan 0.000 0.490 471 I N -4.702 115.765 120.570 -0.173 0.000 4.147 471 I HA 0.295 4.465 4.170 -0.000 0.000 0.329 471 I C 1.725 177.774 176.117 -0.114 0.000 1.424 471 I CA -0.012 61.163 61.300 -0.208 0.000 1.127 471 I CB -0.080 37.657 38.000 -0.438 0.000 1.128 471 I HN -0.077 nan 8.210 nan 0.000 0.417 472 K N 1.587 121.952 120.400 -0.057 0.000 2.074 472 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 472 K C 1.174 177.813 176.600 0.065 0.000 1.048 472 K CA 2.214 58.510 56.287 0.014 0.000 0.926 472 K CB -0.143 32.368 32.500 0.018 0.000 0.713 472 K HN 0.389 nan 8.250 nan 0.000 0.444 473 D N 0.752 121.187 120.400 0.059 0.000 2.144 473 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 473 D C 1.633 178.060 176.300 0.213 0.000 0.984 473 D CA 1.036 55.103 54.000 0.112 0.000 0.834 473 D CB -0.031 40.815 40.800 0.077 0.000 0.955 473 D HN 0.416 nan 8.370 nan 0.000 0.465 474 I N -1.864 118.802 120.570 0.161 0.000 3.861 474 I HA 0.148 4.318 4.170 -0.000 0.000 0.329 474 I C -0.146 176.219 176.117 0.413 0.000 1.321 474 I CA -0.202 61.216 61.300 0.197 0.000 1.126 474 I CB 0.246 38.283 38.000 0.061 0.000 1.018 474 I HN -0.353 nan 8.210 nan 0.000 0.407 475 V N 2.869 122.990 119.914 0.345 0.000 2.383 475 V HA 0.434 4.554 4.120 -0.000 0.000 0.275 475 V C -0.526 175.759 176.094 0.319 0.000 1.036 475 V CA -0.138 62.375 62.300 0.355 0.000 0.889 475 V CB 1.204 33.183 31.823 0.261 0.000 0.985 475 V HN 0.328 nan 8.190 nan 0.000 0.459 476 D N 5.244 125.827 120.400 0.306 0.000 2.837 476 D HA 0.332 4.972 4.640 -0.000 0.000 0.220 476 D C -2.418 173.958 176.300 0.127 0.000 1.236 476 D CA -1.335 52.739 54.000 0.124 0.000 0.838 476 D CB 3.459 44.190 40.800 -0.115 0.000 1.647 476 D HN 0.146 nan 8.370 nan 0.000 0.486 477 P HA 0.026 nan 4.420 nan 0.000 0.222 477 P C 0.489 177.813 177.300 0.039 0.000 1.147 477 P CA 1.209 64.344 63.100 0.059 0.000 0.790 477 P CB 0.504 32.219 31.700 0.024 0.000 0.780 478 K N -2.672 117.732 120.400 0.007 0.000 2.620 478 K HA 0.129 4.448 4.320 -0.000 0.000 0.208 478 K C 0.236 176.825 176.600 -0.018 0.000 1.582 478 K CA -0.231 56.053 56.287 -0.005 0.000 1.083 478 K CB 0.531 33.019 32.500 -0.022 0.000 1.420 478 K HN -0.049 nan 8.250 nan 0.000 0.582 479 K N 2.384 122.744 120.400 -0.066 0.000 2.466 479 K HA -0.029 4.290 4.320 -0.000 0.000 0.278 479 K C -0.125 176.528 176.600 0.089 0.000 1.048 479 K CA -0.171 56.072 56.287 -0.073 0.000 1.088 479 K CB 0.267 32.534 32.500 -0.389 0.000 0.884 479 K HN -0.047 nan 8.250 nan 0.000 0.478 480 L N 3.354 124.598 121.223 0.035 0.000 2.667 480 L HA -0.093 4.247 4.340 -0.000 0.000 0.278 480 L C 1.198 178.108 176.870 0.067 0.000 1.217 480 L CA 2.002 56.845 54.840 0.005 0.000 0.935 480 L CB -0.319 41.670 42.059 -0.116 0.000 1.193 480 L HN 0.952 nan 8.230 nan 0.000 0.493 481 G N 2.413 111.202 108.800 -0.017 0.000 2.205 481 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.261 481 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.261 481 G C 0.225 175.030 174.900 -0.157 0.000 0.980 481 G CA 0.372 45.404 45.100 -0.114 0.000 0.632 481 G HN 0.641 nan 8.290 nan 0.000 0.533 482 Y N -0.831 119.416 120.300 -0.088 0.000 2.316 482 Y HA 0.537 5.087 4.550 -0.000 0.000 0.324 482 Y C 0.659 176.559 175.900 0.001 0.000 1.267 482 Y CA -0.753 57.349 58.100 0.004 0.000 1.311 482 Y CB 0.584 39.079 38.460 0.059 0.000 1.267 482 Y HN 0.165 nan 8.280 nan 0.000 0.516 483 W N 1.719 123.121 121.300 0.170 0.000 2.316 483 W HA 0.563 5.223 4.660 -0.000 0.000 0.311 483 W C -0.460 176.220 176.519 0.270 0.000 1.217 483 W CA -0.453 56.994 57.345 0.170 0.000 1.199 483 W CB 0.712 30.218 29.460 0.076 0.000 1.202 483 W HN 0.457 nan 8.180 nan 0.000 0.528 484 A N 3.126 126.235 122.820 0.483 0.000 2.276 484 A HA 0.224 4.544 4.320 -0.000 0.000 0.316 484 A C -0.644 177.184 177.584 0.406 0.000 1.229 484 A CA -0.684 51.580 52.037 0.378 0.000 0.851 484 A CB 0.216 19.347 19.000 0.217 0.000 1.165 484 A HN 0.614 nan 8.150 nan 0.000 0.513 485 H N 2.256 121.439 119.070 0.188 0.000 3.289 485 H HA 0.049 4.604 4.556 -0.000 0.000 0.248 485 H C 0.844 176.072 175.328 -0.167 0.000 1.175 485 H CA 0.789 56.698 56.048 -0.233 0.000 1.496 485 H CB 0.297 29.953 29.762 -0.176 0.000 1.571 485 H HN 0.908 nan 8.280 nan 0.000 0.495 486 E N 3.101 123.343 120.200 0.069 0.000 2.122 486 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 486 E C -0.260 176.390 176.600 0.084 0.000 0.977 486 E CA 0.600 57.050 56.400 0.083 0.000 0.820 486 E CB 0.405 30.146 29.700 0.068 0.000 0.770 486 E HN 0.668 nan 8.360 nan 0.000 0.462 487 S N -1.546 114.194 115.700 0.068 0.000 2.615 487 S HA 0.448 4.918 4.470 -0.000 0.000 0.268 487 S C -0.833 173.787 174.600 0.033 0.000 1.146 487 S CA -1.007 57.239 58.200 0.077 0.000 0.818 487 S CB 2.057 65.297 63.200 0.067 0.000 1.111 487 S HN -0.042 nan 8.310 nan 0.000 0.465 488 T N 1.910 116.510 114.554 0.076 0.000 2.912 488 T HA 0.734 5.084 4.350 -0.000 0.000 0.299 488 T C -1.238 173.557 174.700 0.158 0.000 1.052 488 T CA -0.619 61.455 62.100 -0.044 0.000 0.996 488 T CB 0.847 69.689 68.868 -0.044 0.000 1.070 488 T HN 0.807 nan 8.240 nan 0.000 0.465 489 F N -0.018 120.021 119.950 0.149 0.000 2.593 489 F HA 0.743 5.269 4.527 -0.000 0.000 0.320 489 F C 0.932 176.827 175.800 0.159 0.000 1.060 489 F CA -1.570 56.504 58.000 0.124 0.000 0.940 489 F CB 1.649 40.667 39.000 0.030 0.000 1.268 489 F HN 0.496 nan 8.300 nan 0.000 0.475 490 K N 0.150 120.690 120.400 0.235 0.000 2.211 490 K HA 0.212 4.532 4.320 -0.000 0.000 0.201 490 K C -0.258 176.456 176.600 0.189 0.000 1.052 490 K CA 0.600 56.953 56.287 0.110 0.000 0.973 490 K CB 0.352 32.695 32.500 -0.262 0.000 0.766 490 K HN 0.892 nan 8.250 nan 0.000 0.466 491 R N -1.916 118.740 120.500 0.261 0.000 2.728 491 R HA 0.668 5.008 4.340 -0.000 0.000 0.274 491 R C -1.813 174.596 176.300 0.181 0.000 1.032 491 R CA -0.968 55.258 56.100 0.208 0.000 0.866 491 R CB 1.249 31.517 30.300 -0.052 0.000 1.263 491 R HN -0.016 nan 8.270 nan 0.000 0.475 492 A N 0.758 123.683 122.820 0.174 0.000 2.540 492 A HA 0.752 5.072 4.320 -0.000 0.000 0.291 492 A C -1.760 175.851 177.584 0.046 0.000 1.083 492 A CA -0.868 51.133 52.037 -0.060 0.000 0.650 492 A CB 2.089 20.584 19.000 -0.840 0.000 1.292 492 A HN 0.728 nan 8.150 nan 0.000 0.435 493 K N 0.488 120.749 120.400 -0.232 0.000 2.588 493 K HA 0.544 4.864 4.320 -0.000 0.000 0.250 493 K C -2.344 174.160 176.600 -0.161 0.000 0.972 493 K CA -0.336 55.921 56.287 -0.049 0.000 0.821 493 K CB 1.168 33.675 32.500 0.011 0.000 1.249 493 K HN 0.611 nan 8.250 nan 0.000 0.442 494 Y N 4.814 125.116 120.300 0.004 0.000 2.342 494 Y HA 0.251 4.801 4.550 -0.000 0.000 0.338 494 Y C 1.049 176.976 175.900 0.045 0.000 0.965 494 Y CA -0.662 57.438 58.100 -0.000 0.000 1.159 494 Y CB 1.267 39.628 38.460 -0.165 0.000 1.157 494 Y HN 0.486 nan 8.280 nan 0.000 0.486 495 L N 3.228 124.559 121.223 0.179 0.000 2.127 495 L HA 0.134 4.474 4.340 -0.000 0.000 0.203 495 L C 0.914 177.814 176.870 0.051 0.000 1.080 495 L CA 1.012 55.886 54.840 0.056 0.000 0.768 495 L CB 0.018 42.014 42.059 -0.104 0.000 0.924 495 L HN 0.659 nan 8.230 nan 0.000 0.444 496 R N -1.539 119.007 120.500 0.075 0.000 2.888 496 R HA 0.161 4.501 4.340 -0.000 0.000 0.277 496 R C -1.260 175.110 176.300 0.116 0.000 0.981 496 R CA -0.851 55.292 56.100 0.072 0.000 0.841 496 R CB 0.521 30.845 30.300 0.040 0.000 1.405 496 R HN -0.148 nan 8.270 nan 0.000 0.472 497 Q N 1.411 121.310 119.800 0.164 0.000 2.398 497 Q HA -0.041 4.299 4.340 -0.000 0.000 0.329 497 Q C -0.431 175.711 176.000 0.237 0.000 1.079 497 Q CA 1.341 57.316 55.803 0.287 0.000 1.041 497 Q CB 0.217 29.091 28.738 0.226 0.000 1.084 497 Q HN 0.568 nan 8.270 nan 0.000 0.386 498 K N -0.235 120.375 120.400 0.350 0.000 3.349 498 K HA -0.182 4.138 4.320 -0.000 0.000 0.310 498 K C -0.839 175.762 176.600 0.002 0.000 1.267 498 K CA 1.174 57.590 56.287 0.215 0.000 0.920 498 K CB -1.543 31.058 32.500 0.168 0.000 1.240 498 K HN 0.646 nan 8.250 nan 0.000 0.453 499 T N 0.750 115.315 114.554 0.018 0.000 2.963 499 T HA 0.537 4.887 4.350 -0.000 0.000 0.328 499 T C -0.814 173.922 174.700 0.061 0.000 1.048 499 T CA -0.737 61.363 62.100 0.000 0.000 1.033 499 T CB 0.451 69.353 68.868 0.057 0.000 1.010 499 T HN 0.286 nan 8.240 nan 0.000 0.469 500 Y N 0.974 121.183 120.300 -0.151 0.000 2.702 500 Y HA 0.768 5.318 4.550 -0.000 0.000 0.336 500 Y C -1.812 173.524 175.900 -0.940 0.000 1.203 500 Y CA -2.201 55.569 58.100 -0.551 0.000 1.072 500 Y CB 0.773 38.596 38.460 -1.061 0.000 1.327 500 Y HN 0.622 nan 8.280 nan 0.000 0.456 501 I N -0.079 119.938 120.570 -0.921 0.000 2.689 501 I HA 0.869 5.039 4.170 -0.000 0.000 0.299 501 I C -1.425 174.248 176.117 -0.740 0.000 1.059 501 I CA -1.156 59.513 61.300 -1.052 0.000 1.055 501 I CB 2.601 39.729 38.000 -1.453 0.000 1.243 501 I HN 0.783 nan 8.210 nan 0.000 0.425 502 Q N 2.440 121.890 119.800 -0.584 0.000 2.418 502 Q HA 0.422 4.762 4.340 -0.000 0.000 0.282 502 Q C -1.852 174.108 176.000 -0.066 0.000 1.044 502 Q CA -0.875 54.721 55.803 -0.344 0.000 0.813 502 Q CB 2.939 31.419 28.738 -0.430 0.000 1.428 502 Q HN 0.535 nan 8.270 nan 0.000 0.402 503 D N 2.038 122.514 120.400 0.127 0.000 2.454 503 D HA 0.392 5.032 4.640 -0.000 0.000 0.225 503 D C -0.796 175.528 176.300 0.039 0.000 1.081 503 D CA -0.094 53.987 54.000 0.134 0.000 0.864 503 D CB 0.776 41.633 40.800 0.095 0.000 1.040 503 D HN 0.366 nan 8.370 nan 0.000 0.517 504 I N 2.321 122.905 120.570 0.022 0.000 2.428 504 I HA 0.176 4.346 4.170 -0.000 0.000 0.296 504 I C 0.049 176.141 176.117 -0.043 0.000 0.985 504 I CA -0.913 60.418 61.300 0.052 0.000 1.260 504 I CB 0.853 38.904 38.000 0.085 0.000 1.389 504 I HN 0.166 nan 8.210 nan 0.000 0.484 505 Y N 5.878 126.175 120.300 -0.005 0.000 2.465 505 Y HA 0.244 4.794 4.550 -0.000 0.000 0.331 505 Y C 0.344 176.267 175.900 0.039 0.000 1.102 505 Y CA 0.175 58.245 58.100 -0.051 0.000 1.358 505 Y CB 0.450 38.841 38.460 -0.115 0.000 1.213 505 Y HN 0.288 nan 8.280 nan 0.000 0.525 506 M N 4.432 124.159 119.600 0.212 0.000 2.464 506 M HA 0.366 4.846 4.480 -0.000 0.000 0.308 506 M C -0.795 175.622 176.300 0.196 0.000 1.127 506 M CA -1.010 54.389 55.300 0.166 0.000 0.913 506 M CB 2.447 35.110 32.600 0.105 0.000 1.689 506 M HN 0.568 nan 8.290 nan 0.000 0.445 507 K N 0.405 120.884 120.400 0.131 0.000 2.259 507 K HA 0.546 4.866 4.320 -0.000 0.000 0.252 507 K C -0.711 175.921 176.600 0.054 0.000 0.936 507 K CA -0.715 55.630 56.287 0.096 0.000 0.810 507 K CB 2.461 35.003 32.500 0.071 0.000 1.143 507 K HN 0.649 nan 8.250 nan 0.000 0.427 508 E N 2.930 123.151 120.200 0.034 0.000 1.941 508 E HA 0.148 4.498 4.350 -0.000 0.000 0.275 508 E C -1.271 175.335 176.600 0.009 0.000 1.113 508 E CA -0.618 55.794 56.400 0.020 0.000 0.878 508 E CB 0.836 30.543 29.700 0.012 0.000 1.070 508 E HN 0.401 nan 8.360 nan 0.000 0.399 509 V N 4.746 124.666 119.914 0.010 0.000 2.417 509 V HA 0.093 4.213 4.120 -0.000 0.000 0.291 509 V C -0.423 175.672 176.094 0.001 0.000 1.024 509 V CA -0.893 61.409 62.300 0.003 0.000 0.861 509 V CB 1.705 33.529 31.823 0.002 0.000 0.985 509 V HN 0.774 nan 8.190 nan 0.000 0.436 510 D N 4.660 125.059 120.400 -0.002 0.000 2.886 510 D HA -0.193 4.447 4.640 -0.000 0.000 0.221 510 D C 1.315 177.614 176.300 -0.001 0.000 1.227 510 D CA 1.622 55.620 54.000 -0.003 0.000 0.746 510 D CB -0.940 39.856 40.800 -0.005 0.000 0.935 510 D HN 1.367 nan 8.370 nan 0.000 0.399 511 G N -0.547 108.253 108.800 -0.000 0.000 2.212 511 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.266 511 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.266 511 G C 0.506 175.409 174.900 0.005 0.000 0.978 511 G CA 1.130 46.230 45.100 0.001 0.000 0.632 511 G HN 0.625 nan 8.290 nan 0.000 0.537 512 K N -1.297 119.108 120.400 0.007 0.000 2.250 512 K HA 0.742 5.062 4.320 -0.000 0.000 0.261 512 K C -0.533 176.077 176.600 0.017 0.000 1.047 512 K CA -1.103 55.191 56.287 0.011 0.000 0.884 512 K CB 1.136 33.642 32.500 0.010 0.000 1.476 512 K HN 0.053 nan 8.250 nan 0.000 0.445 513 L N 1.960 123.195 121.223 0.022 0.000 2.334 513 L HA 0.563 4.903 4.340 -0.000 0.000 0.277 513 L C -0.511 176.377 176.870 0.030 0.000 1.075 513 L CA -0.817 54.042 54.840 0.030 0.000 0.804 513 L CB 1.487 43.567 42.059 0.036 0.000 1.174 513 L HN 0.410 nan 8.230 nan 0.000 0.438 514 V N -0.832 119.104 119.914 0.036 0.000 3.012 514 V HA 0.456 4.576 4.120 -0.000 0.000 0.307 514 V C -0.722 175.398 176.094 0.044 0.000 1.166 514 V CA -1.173 61.146 62.300 0.032 0.000 0.974 514 V CB 1.877 33.712 31.823 0.020 0.000 1.040 514 V HN 0.630 nan 8.190 nan 0.000 0.428 515 E N 2.370 122.594 120.200 0.040 0.000 2.694 515 E HA 0.444 4.794 4.350 -0.000 0.000 0.250 515 E C 0.621 177.244 176.600 0.038 0.000 0.963 515 E CA 1.472 57.902 56.400 0.049 0.000 0.949 515 E CB 0.359 30.081 29.700 0.037 0.000 0.911 515 E HN 1.084 nan 8.360 nan 0.000 0.500 516 G N 1.265 110.114 108.800 0.082 0.000 3.039 516 G HA2 0.691 4.651 3.960 -0.000 0.000 0.159 516 G HA3 0.691 4.651 3.960 -0.000 0.000 0.159 516 G C -0.528 174.392 174.900 0.034 0.000 1.284 516 G CA 0.052 45.197 45.100 0.074 0.000 0.996 516 G HN 0.646 nan 8.290 nan 0.000 0.592 517 S N -1.834 113.878 115.700 0.019 0.000 2.636 517 S HA 0.518 4.988 4.470 -0.000 0.000 0.268 517 S C -2.629 171.751 174.600 -0.366 0.000 1.159 517 S CA -0.677 57.396 58.200 -0.211 0.000 0.815 517 S CB 1.566 64.647 63.200 -0.198 0.000 1.130 517 S HN 0.143 nan 8.310 nan 0.000 0.471 518 P HA -0.054 nan 4.420 nan 0.000 0.216 518 P C 0.413 177.709 177.300 -0.007 0.000 1.150 518 P CA 1.376 64.088 63.100 -0.645 0.000 0.843 518 P CB -0.073 31.275 31.700 -0.588 0.000 0.787 519 D N -1.681 118.692 120.400 -0.046 0.000 2.348 519 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 519 D C 0.128 176.444 176.300 0.027 0.000 0.998 519 D CA 0.904 54.909 54.000 0.008 0.000 0.873 519 D CB 0.042 40.823 40.800 -0.032 0.000 0.925 519 D HN 0.228 nan 8.370 nan 0.000 0.524 520 D N 0.029 120.467 120.400 0.063 0.000 2.472 520 D HA 0.119 4.759 4.640 -0.000 0.000 0.248 520 D C -1.394 174.991 176.300 0.142 0.000 1.271 520 D CA -0.641 53.384 54.000 0.042 0.000 0.888 520 D CB 0.053 40.852 40.800 -0.002 0.000 1.337 520 D HN 0.018 nan 8.370 nan 0.000 0.526 521 Y N -1.070 119.253 120.300 0.038 0.000 2.597 521 Y HA 0.622 5.172 4.550 -0.000 0.000 0.340 521 Y C -0.072 175.873 175.900 0.075 0.000 1.097 521 Y CA -0.856 57.300 58.100 0.093 0.000 1.037 521 Y CB 1.669 40.274 38.460 0.241 0.000 1.305 521 Y HN -0.117 nan 8.280 nan 0.000 0.463 522 T N 0.341 114.957 114.554 0.103 0.000 2.999 522 T HA 0.245 4.595 4.350 -0.000 0.000 0.247 522 T C -0.631 174.152 174.700 0.138 0.000 1.012 522 T CA 0.637 62.743 62.100 0.010 0.000 1.048 522 T CB 0.059 68.939 68.868 0.020 0.000 1.020 522 T HN 0.740 nan 8.240 nan 0.000 0.478 523 D N -0.171 120.390 120.400 0.269 0.000 2.626 523 D HA 0.433 5.073 4.640 -0.000 0.000 0.278 523 D C -1.171 175.222 176.300 0.155 0.000 1.211 523 D CA -0.545 53.573 54.000 0.198 0.000 0.903 523 D CB 2.047 42.907 40.800 0.101 0.000 1.408 523 D HN 0.039 nan 8.370 nan 0.000 0.454 524 I N 1.332 121.923 120.570 0.036 0.000 2.495 524 I HA 0.169 4.339 4.170 -0.000 0.000 0.277 524 I C -0.102 176.008 176.117 -0.012 0.000 1.045 524 I CA -0.507 60.738 61.300 -0.091 0.000 1.135 524 I CB 1.441 39.314 38.000 -0.213 0.000 1.241 524 I HN -0.050 nan 8.210 nan 0.000 0.469 525 K N 5.313 125.725 120.400 0.019 0.000 2.276 525 K HA 0.300 4.620 4.320 -0.000 0.000 0.283 525 K C -0.666 176.000 176.600 0.110 0.000 1.044 525 K CA -0.489 55.836 56.287 0.064 0.000 0.944 525 K CB 1.032 33.561 32.500 0.048 0.000 1.012 525 K HN 0.278 nan 8.250 nan 0.000 0.472 526 F N 2.872 122.806 119.950 -0.027 0.000 2.456 526 F HA 0.182 4.709 4.527 -0.000 0.000 0.358 526 F C -0.103 175.651 175.800 -0.077 0.000 1.095 526 F CA 0.232 58.211 58.000 -0.036 0.000 1.216 526 F CB 1.114 40.097 39.000 -0.028 0.000 1.125 526 F HN 0.340 nan 8.300 nan 0.000 0.549 527 S N 5.099 120.395 115.700 -0.674 0.000 2.532 527 S HA 0.780 5.250 4.470 -0.000 0.000 0.299 527 S C -1.651 172.408 174.600 -0.901 0.000 1.105 527 S CA -0.580 57.267 58.200 -0.589 0.000 1.018 527 S CB 1.062 64.087 63.200 -0.291 0.000 1.021 527 S HN 0.447 nan 8.310 nan 0.000 0.483 528 V N 5.915 125.392 119.914 -0.728 0.000 2.483 528 V HA 0.579 4.698 4.120 -0.000 0.000 0.297 528 V C -0.885 174.878 176.094 -0.551 0.000 1.027 528 V CA -0.891 60.956 62.300 -0.756 0.000 0.855 528 V CB 1.892 33.324 31.823 -0.652 0.000 0.995 528 V HN 0.709 nan 8.190 nan 0.000 0.424 529 K N 3.178 123.154 120.400 -0.707 0.000 2.367 529 K HA 0.623 4.942 4.320 -0.000 0.000 0.263 529 K C -0.976 175.356 176.600 -0.448 0.000 1.000 529 K CA -0.211 55.701 56.287 -0.624 0.000 0.891 529 K CB 1.598 33.490 32.500 -1.014 0.000 1.117 529 K HN 0.731 nan 8.250 nan 0.000 0.443 530 C N 2.544 121.719 119.300 -0.207 0.000 2.982 530 C HA 0.457 4.917 4.460 -0.000 0.000 0.372 530 C C -0.054 174.950 174.990 0.022 0.000 1.061 530 C CA -0.786 58.216 59.018 -0.026 0.000 1.309 530 C CB -0.260 27.556 27.740 0.127 0.000 1.766 530 C HN 0.913 nan 8.230 nan 0.000 0.504 531 A N 3.739 126.583 122.820 0.041 0.000 2.572 531 A HA 0.420 4.740 4.320 -0.000 0.000 0.256 531 A C 1.640 179.292 177.584 0.113 0.000 1.041 531 A CA 1.726 53.796 52.037 0.056 0.000 0.790 531 A CB -0.558 18.485 19.000 0.072 0.000 0.947 531 A HN 2.692 nan 8.150 nan 0.000 0.518 532 G N 1.682 110.487 108.800 0.007 0.000 2.279 532 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.223 532 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.223 532 G C 0.505 175.123 174.900 -0.471 0.000 1.015 532 G CA 0.247 45.322 45.100 -0.041 0.000 0.621 532 G HN 1.158 nan 8.290 nan 0.000 0.506 533 M N 3.117 122.325 119.600 -0.654 0.000 2.245 533 M HA 0.480 4.960 4.480 -0.000 0.000 0.344 533 M C 1.299 177.345 176.300 -0.424 0.000 1.170 533 M CA 0.900 55.662 55.300 -0.896 0.000 1.135 533 M CB 0.616 32.927 32.600 -0.481 0.000 1.574 533 M HN 0.576 nan 8.290 nan 0.000 0.452 534 T N 0.117 114.461 114.554 -0.351 0.000 2.912 534 T HA 0.269 4.619 4.350 -0.000 0.000 0.280 534 T C 0.610 175.239 174.700 -0.118 0.000 0.989 534 T CA -0.869 61.124 62.100 -0.179 0.000 0.995 534 T CB 0.848 69.641 68.868 -0.125 0.000 1.077 534 T HN 0.700 nan 8.240 nan 0.000 0.531 535 D N 0.373 120.728 120.400 -0.075 0.000 2.219 535 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 535 D C 1.723 178.012 176.300 -0.018 0.000 0.970 535 D CA 1.051 55.023 54.000 -0.047 0.000 0.851 535 D CB 0.136 40.917 40.800 -0.033 0.000 0.943 535 D HN 0.640 nan 8.370 nan 0.000 0.488 536 K N 0.344 120.736 120.400 -0.013 0.000 2.228 536 K HA 0.055 4.375 4.320 -0.000 0.000 0.202 536 K C 2.183 178.806 176.600 0.037 0.000 1.051 536 K CA 0.448 56.742 56.287 0.012 0.000 0.960 536 K CB 0.334 32.841 32.500 0.012 0.000 0.743 536 K HN 0.164 nan 8.250 nan 0.000 0.458 537 I N 1.023 121.611 120.570 0.030 0.000 2.584 537 I HA -0.143 4.027 4.170 -0.000 0.000 0.255 537 I C 1.838 178.028 176.117 0.121 0.000 1.145 537 I CA 0.782 62.144 61.300 0.104 0.000 1.462 537 I CB -0.033 38.021 38.000 0.091 0.000 1.102 537 I HN 0.051 nan 8.210 nan 0.000 0.433 538 K N 1.313 121.734 120.400 0.034 0.000 2.147 538 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 538 K C 1.743 178.398 176.600 0.092 0.000 1.049 538 K CA 1.071 57.370 56.287 0.020 0.000 0.936 538 K CB -0.089 32.379 32.500 -0.053 0.000 0.722 538 K HN 0.247 nan 8.250 nan 0.000 0.446 539 K N 0.781 121.230 120.400 0.082 0.000 2.574 539 K HA -0.117 4.203 4.320 -0.000 0.000 0.193 539 K C 1.106 177.762 176.600 0.093 0.000 1.035 539 K CA 0.689 57.029 56.287 0.088 0.000 0.982 539 K CB 0.141 32.676 32.500 0.058 0.000 0.795 539 K HN 0.190 nan 8.250 nan 0.000 0.491 540 E N 0.469 120.749 120.200 0.133 0.000 2.583 540 E HA 0.054 4.404 4.350 -0.000 0.000 0.213 540 E C -0.789 175.924 176.600 0.188 0.000 0.989 540 E CA -0.136 56.361 56.400 0.163 0.000 0.991 540 E CB 0.868 30.699 29.700 0.218 0.000 1.040 540 E HN -0.096 nan 8.360 nan 0.000 0.481 541 V N 1.130 121.117 119.914 0.123 0.000 2.644 541 V HA 0.367 4.487 4.120 -0.000 0.000 0.295 541 V C 0.419 176.498 176.094 -0.025 0.000 1.053 541 V CA -0.180 62.150 62.300 0.050 0.000 0.987 541 V CB 1.500 33.343 31.823 0.035 0.000 1.006 541 V HN 0.286 nan 8.190 nan 0.000 0.472 542 T N -0.203 114.336 114.554 -0.025 0.000 2.841 542 T HA 0.496 4.846 4.350 -0.000 0.000 0.296 542 T C 0.340 175.059 174.700 0.031 0.000 1.166 542 T CA -0.472 61.565 62.100 -0.105 0.000 1.007 542 T CB 1.112 69.966 68.868 -0.024 0.000 1.253 542 T HN 0.113 nan 8.240 nan 0.000 0.511 543 F N 0.974 120.892 119.950 -0.053 0.000 2.269 543 F HA 0.075 4.602 4.527 -0.000 0.000 0.301 543 F C 2.250 178.094 175.800 0.074 0.000 1.082 543 F CA 1.314 59.340 58.000 0.044 0.000 1.360 543 F CB -0.370 38.636 39.000 0.009 0.000 1.041 543 F HN 0.646 nan 8.300 nan 0.000 0.512 544 E N -0.723 119.601 120.200 0.208 0.000 2.122 544 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 544 E C 1.803 178.480 176.600 0.129 0.000 0.977 544 E CA 0.805 57.293 56.400 0.146 0.000 0.820 544 E CB -0.567 29.195 29.700 0.104 0.000 0.770 544 E HN 0.400 nan 8.360 nan 0.000 0.462 545 N N -0.220 118.560 118.700 0.135 0.000 2.188 545 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 545 N C -0.205 175.389 175.510 0.140 0.000 1.018 545 N CA -0.036 53.113 53.050 0.165 0.000 0.858 545 N CB -0.002 38.595 38.487 0.184 0.000 0.989 545 N HN 0.047 nan 8.380 nan 0.000 0.426 546 F N 2.948 122.841 119.950 -0.096 0.000 2.502 546 F HA 0.102 4.629 4.527 -0.000 0.000 0.361 546 F C -0.173 175.570 175.800 -0.095 0.000 1.157 546 F CA 0.253 58.138 58.000 -0.192 0.000 1.096 546 F CB -0.202 38.639 39.000 -0.266 0.000 1.141 546 F HN 0.053 nan 8.300 nan 0.000 0.579 547 K N 2.852 123.002 120.400 -0.417 0.000 2.660 547 K HA 0.363 4.683 4.320 -0.000 0.000 0.285 547 K C -1.801 174.658 176.600 -0.236 0.000 0.997 547 K CA -1.165 54.945 56.287 -0.295 0.000 0.861 547 K CB 0.626 33.075 32.500 -0.085 0.000 1.469 547 K HN 0.002 nan 8.250 nan 0.000 0.395 548 V N 1.874 121.670 119.914 -0.196 0.000 2.539 548 V HA 0.212 4.332 4.120 -0.000 0.000 0.300 548 V C 1.383 177.429 176.094 -0.079 0.000 1.019 548 V CA 2.174 64.390 62.300 -0.140 0.000 1.160 548 V CB -0.156 31.605 31.823 -0.103 0.000 0.901 548 V HN 1.131 nan 8.190 nan 0.000 0.481 549 G N 4.984 113.743 108.800 -0.068 0.000 2.617 549 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.197 549 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.197 549 G C 0.143 175.030 174.900 -0.023 0.000 1.017 549 G CA -0.102 44.970 45.100 -0.048 0.000 0.713 549 G HN 0.779 nan 8.290 nan 0.000 0.481 550 F N 2.975 122.844 119.950 -0.135 0.000 2.604 550 F HA 0.469 4.996 4.527 -0.000 0.000 0.390 550 F C 0.415 176.157 175.800 -0.096 0.000 1.053 550 F CA 1.266 59.211 58.000 -0.092 0.000 1.256 550 F CB 0.836 39.782 39.000 -0.090 0.000 0.996 550 F HN 0.274 nan 8.300 nan 0.000 0.564 551 S N 5.181 120.408 115.700 -0.788 0.000 2.556 551 S HA 0.804 5.274 4.470 -0.000 0.000 0.271 551 S C -1.408 172.812 174.600 -0.632 0.000 1.135 551 S CA -0.809 57.054 58.200 -0.562 0.000 0.858 551 S CB 1.428 64.460 63.200 -0.280 0.000 1.114 551 S HN 0.839 nan 8.310 nan 0.000 0.468 552 R N 1.696 122.010 120.500 -0.309 0.000 2.647 552 R HA 0.249 4.589 4.340 -0.000 0.000 0.260 552 R C -1.720 174.573 176.300 -0.011 0.000 1.154 552 R CA -0.417 55.584 56.100 -0.166 0.000 1.029 552 R CB 1.104 31.321 30.300 -0.139 0.000 1.262 552 R HN 0.558 nan 8.270 nan 0.000 0.437 553 K N 5.238 125.629 120.400 -0.015 0.000 2.127 553 K HA 0.192 4.512 4.320 -0.000 0.000 0.261 553 K C -0.059 176.562 176.600 0.035 0.000 1.129 553 K CA 0.336 56.633 56.287 0.018 0.000 0.993 553 K CB 0.273 32.773 32.500 -0.000 0.000 1.410 553 K HN 0.647 nan 8.250 nan 0.000 0.380 554 M N 1.223 120.860 119.600 0.063 0.000 1.968 554 M HA 0.065 4.545 4.480 -0.000 0.000 0.349 554 M C 0.056 176.382 176.300 0.045 0.000 0.870 554 M CA -0.269 55.061 55.300 0.051 0.000 1.157 554 M CB 0.566 33.196 32.600 0.050 0.000 2.210 554 M HN 0.177 nan 8.290 nan 0.000 0.760 555 K N 4.035 124.471 120.400 0.060 0.000 2.395 555 K HA 0.132 4.452 4.320 -0.000 0.000 0.283 555 K C -2.453 174.169 176.600 0.036 0.000 1.068 555 K CA -1.172 55.131 56.287 0.027 0.000 1.039 555 K CB 0.378 32.906 32.500 0.046 0.000 0.924 555 K HN -0.139 nan 8.250 nan 0.000 0.468 556 P HA 0.025 nan 4.420 nan 0.000 0.269 556 P C -1.115 176.204 177.300 0.030 0.000 1.252 556 P CA 0.150 63.269 63.100 0.030 0.000 0.780 556 P CB 0.520 32.235 31.700 0.025 0.000 0.829 557 K N 5.526 125.950 120.400 0.039 0.000 2.159 557 K HA 0.457 4.776 4.320 -0.000 0.000 0.266 557 K C -2.619 174.006 176.600 0.042 0.000 0.975 557 K CA -2.537 53.773 56.287 0.037 0.000 0.865 557 K CB 0.783 33.307 32.500 0.040 0.000 1.087 557 K HN 0.163 nan 8.250 nan 0.000 0.446 558 P HA 0.036 nan 4.420 nan 0.000 0.271 558 P C -1.306 176.014 177.300 0.034 0.000 1.220 558 P CA -0.361 62.768 63.100 0.049 0.000 0.768 558 P CB 0.920 32.642 31.700 0.038 0.000 0.848 559 V N 4.617 124.548 119.914 0.029 0.000 2.540 559 V HA 0.206 4.326 4.120 -0.000 0.000 0.302 559 V C 0.033 176.118 176.094 -0.015 0.000 1.035 559 V CA -0.759 61.550 62.300 0.015 0.000 0.873 559 V CB 1.798 33.632 31.823 0.018 0.000 0.992 559 V HN 0.384 nan 8.190 nan 0.000 0.428 560 Q N 3.250 123.045 119.800 -0.009 0.000 2.286 560 Q HA 0.459 4.799 4.340 -0.000 0.000 0.267 560 Q C -0.569 175.389 176.000 -0.070 0.000 1.028 560 Q CA 0.114 55.890 55.803 -0.046 0.000 0.901 560 Q CB 1.604 30.341 28.738 -0.001 0.000 1.183 560 Q HN 0.524 nan 8.270 nan 0.000 0.392 561 V N 5.154 124.996 119.914 -0.119 0.000 2.876 561 V HA 0.344 4.464 4.120 -0.000 0.000 0.312 561 V C -2.308 173.706 176.094 -0.133 0.000 1.085 561 V CA -2.330 59.911 62.300 -0.099 0.000 0.945 561 V CB 2.385 34.164 31.823 -0.074 0.000 1.017 561 V HN 0.590 nan 8.190 nan 0.000 0.428 562 P HA 0.168 nan 4.420 nan 0.000 0.260 562 P C 0.908 178.141 177.300 -0.111 0.000 1.172 562 P CA 1.971 65.016 63.100 -0.092 0.000 0.760 562 P CB 0.328 31.997 31.700 -0.052 0.000 0.773 563 G N 2.043 110.758 108.800 -0.140 0.000 2.490 563 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.214 563 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.214 563 G C 0.450 175.103 174.900 -0.411 0.000 1.151 563 G CA 0.170 45.182 45.100 -0.146 0.000 0.684 563 G HN 0.918 nan 8.290 nan 0.000 0.518 564 G N -1.562 106.833 108.800 -0.675 0.000 2.929 564 G HA2 0.627 4.587 3.960 -0.000 0.000 0.123 564 G HA3 0.627 4.587 3.960 -0.000 0.000 0.123 564 G C -1.541 172.792 174.900 -0.946 0.000 1.212 564 G CA 0.695 44.870 45.100 -1.541 0.000 1.238 564 G HN 1.333 nan 8.290 nan 0.000 0.617 565 V N -0.005 119.347 119.914 -0.936 0.000 2.888 565 V HA 0.713 4.833 4.120 -0.000 0.000 0.309 565 V C -0.665 175.405 176.094 -0.040 0.000 1.114 565 V CA -0.537 61.559 62.300 -0.340 0.000 0.940 565 V CB 1.840 33.477 31.823 -0.311 0.000 1.021 565 V HN 0.660 nan 8.190 nan 0.000 0.426 566 V N 4.302 124.237 119.914 0.036 0.000 3.001 566 V HA 0.573 4.693 4.120 -0.000 0.000 0.314 566 V C -0.614 175.551 176.094 0.118 0.000 1.099 566 V CA -0.830 61.545 62.300 0.125 0.000 0.989 566 V CB 2.353 34.227 31.823 0.085 0.000 1.040 566 V HN 0.643 nan 8.190 nan 0.000 0.434 567 L N 2.602 123.902 121.223 0.127 0.000 2.295 567 L HA 0.725 5.065 4.340 -0.000 0.000 0.285 567 L C -0.756 176.158 176.870 0.072 0.000 1.035 567 L CA -0.429 54.467 54.840 0.093 0.000 0.806 567 L CB 1.706 43.813 42.059 0.080 0.000 1.214 567 L HN 0.396 nan 8.230 nan 0.000 0.426 568 V N 1.168 121.117 119.914 0.058 0.000 3.102 568 V HA 0.352 4.472 4.120 -0.000 0.000 0.312 568 V C -0.854 175.266 176.094 0.044 0.000 1.135 568 V CA -0.965 61.364 62.300 0.049 0.000 1.022 568 V CB 2.641 34.488 31.823 0.041 0.000 1.056 568 V HN 0.570 nan 8.190 nan 0.000 0.436 569 D N 2.173 122.597 120.400 0.040 0.000 2.380 569 D HA 0.364 5.004 4.640 -0.000 0.000 0.230 569 D C -0.529 175.793 176.300 0.037 0.000 1.154 569 D CA -0.056 53.967 54.000 0.038 0.000 0.859 569 D CB 1.576 42.397 40.800 0.035 0.000 1.045 569 D HN 0.519 nan 8.370 nan 0.000 0.495 570 D N 0.214 120.641 120.400 0.045 0.000 2.469 570 D HA 0.313 4.953 4.640 -0.000 0.000 0.278 570 D C 0.067 176.400 176.300 0.055 0.000 1.231 570 D CA 0.035 54.062 54.000 0.046 0.000 1.075 570 D CB 0.768 41.600 40.800 0.054 0.000 1.121 570 D HN 0.043 nan 8.370 nan 0.000 0.571 571 T N 0.256 114.843 114.554 0.055 0.000 2.807 571 T HA 0.394 4.744 4.350 -0.000 0.000 0.279 571 T C -0.943 173.823 174.700 0.108 0.000 0.993 571 T CA -0.448 61.684 62.100 0.053 0.000 0.970 571 T CB 0.490 69.357 68.868 -0.002 0.000 0.950 571 T HN 0.138 nan 8.240 nan 0.000 0.441 572 F N 2.767 122.708 119.950 -0.015 0.000 2.415 572 F HA 0.605 5.132 4.527 -0.000 0.000 0.348 572 F C -0.157 175.649 175.800 0.009 0.000 1.119 572 F CA -0.394 57.616 58.000 0.017 0.000 1.069 572 F CB 1.204 40.241 39.000 0.062 0.000 1.124 572 F HN 0.407 nan 8.300 nan 0.000 0.472 573 T N 7.553 121.645 114.554 -0.770 0.000 2.881 573 T HA 0.440 4.790 4.350 -0.000 0.000 0.290 573 T C -0.048 174.252 174.700 -0.668 0.000 1.000 573 T CA -0.489 61.274 62.100 -0.560 0.000 0.978 573 T CB 1.148 69.845 68.868 -0.285 0.000 0.997 573 T HN 0.420 nan 8.240 nan 0.000 0.443 574 I N 4.935 125.265 120.570 -0.401 0.000 2.270 574 I HA 0.148 4.318 4.170 -0.000 0.000 0.300 574 I C 1.089 177.080 176.117 -0.209 0.000 1.186 574 I CA -0.285 60.840 61.300 -0.291 0.000 1.431 574 I CB -0.389 37.494 38.000 -0.195 0.000 1.485 574 I HN 0.476 nan 8.210 nan 0.000 0.650 575 K N 0.000 120.279 120.400 -0.202 0.000 2.780 575 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 575 K CA 0.000 56.206 56.287 -0.134 0.000 0.838 575 K CB 0.000 32.428 32.500 -0.121 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543