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 1l9c_1_B DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYNT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 1 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 2 T N 2.057 116.629 114.554 0.031 0.000 2.812 2 T HA 0.529 4.880 4.350 0.001 0.000 0.282 2 T C -1.029 173.727 174.700 0.092 0.000 0.990 2 T CA -0.307 61.826 62.100 0.055 0.000 0.960 2 T CB 1.461 70.424 68.868 0.159 0.000 0.948 2 T HN 0.300 nan 8.240 nan 0.000 0.438 3 H N 1.653 120.639 119.070 -0.140 0.000 2.463 3 H HA 0.679 5.236 4.556 0.001 0.000 0.332 3 H C -1.271 173.876 175.328 -0.301 0.000 1.127 3 H CA -0.477 55.519 56.048 -0.087 0.000 1.238 3 H CB 0.500 30.228 29.762 -0.056 0.000 1.478 3 H HN 0.460 nan 8.280 nan 0.000 0.499 4 F N 1.289 120.966 119.950 -0.455 0.000 2.620 4 F HA 0.182 4.710 4.527 0.001 0.000 0.320 4 F C 0.944 176.536 175.800 -0.345 0.000 1.069 4 F CA -0.723 57.124 58.000 -0.255 0.000 0.953 4 F CB 1.813 40.720 39.000 -0.156 0.000 1.322 4 F HN 0.559 nan 8.300 nan 0.000 0.479 5 D N 0.113 120.561 120.400 0.081 0.000 2.137 5 D HA 0.076 4.716 4.640 0.001 0.000 0.202 5 D C -0.089 176.223 176.300 0.020 0.000 0.970 5 D CA 1.524 55.551 54.000 0.046 0.000 0.837 5 D CB 0.366 41.203 40.800 0.061 0.000 0.981 5 D HN 0.019 nan 8.370 nan 0.000 0.475 6 V N 0.870 120.802 119.914 0.029 0.000 2.841 6 V HA 0.395 4.516 4.120 0.001 0.000 0.310 6 V C -0.445 175.606 176.094 -0.071 0.000 1.090 6 V CA -0.775 61.514 62.300 -0.018 0.000 0.930 6 V CB 3.004 34.810 31.823 -0.028 0.000 1.014 6 V HN -0.110 nan 8.190 nan 0.000 0.425 7 I N 3.315 123.835 120.570 -0.083 0.000 2.436 7 I HA 0.523 4.694 4.170 0.001 0.000 0.289 7 I C -0.884 175.173 176.117 -0.100 0.000 1.010 7 I CA -0.884 60.331 61.300 -0.142 0.000 1.098 7 I CB 2.191 40.137 38.000 -0.090 0.000 1.266 7 I HN 0.284 nan 8.210 nan 0.000 0.434 8 V N 7.220 127.056 119.914 -0.130 0.000 2.357 8 V HA 0.297 4.418 4.120 0.001 0.000 0.284 8 V C -0.023 176.033 176.094 -0.064 0.000 1.018 8 V CA -0.686 61.564 62.300 -0.082 0.000 0.841 8 V CB 1.728 33.497 31.823 -0.090 0.000 0.991 8 V HN 0.376 nan 8.190 nan 0.000 0.437 9 V N 4.274 124.187 119.914 -0.001 0.000 2.333 9 V HA 0.788 4.908 4.120 0.001 0.000 0.274 9 V C 0.725 176.844 176.094 0.043 0.000 1.028 9 V CA 0.374 62.697 62.300 0.039 0.000 0.851 9 V CB 0.744 32.677 31.823 0.183 0.000 1.000 9 V HN 1.239 nan 8.190 nan 0.000 0.456 10 G N 4.443 113.247 108.800 0.007 0.000 2.721 10 G HA2 0.160 4.120 3.960 0.001 0.000 0.462 10 G HA3 0.160 4.120 3.960 0.001 0.000 0.462 10 G C -0.056 174.868 174.900 0.041 0.000 1.062 10 G CA -0.314 44.811 45.100 0.042 0.000 1.233 10 G HN 1.397 nan 8.290 nan 0.000 0.545 11 A N 1.307 124.144 122.820 0.028 0.000 3.197 11 A HA 0.749 5.070 4.320 0.001 0.000 0.263 11 A C 1.432 179.045 177.584 0.048 0.000 1.524 11 A CA 1.179 53.224 52.037 0.015 0.000 1.176 11 A CB -0.261 18.727 19.000 -0.019 0.000 1.096 11 A HN 1.851 nan 8.150 nan 0.000 0.655 12 G N -0.306 108.546 108.800 0.087 0.000 3.022 12 G HA2 0.334 4.294 3.960 0.001 0.000 0.157 12 G HA3 0.334 4.294 3.960 0.001 0.000 0.157 12 G C 1.244 176.153 174.900 0.015 0.000 1.468 12 G CA 0.625 45.782 45.100 0.094 0.000 1.058 12 G HN 0.338 nan 8.290 nan 0.000 0.581 13 S N 0.098 115.854 115.700 0.093 0.000 2.359 13 S HA -0.169 4.302 4.470 0.001 0.000 0.223 13 S C 2.455 176.989 174.600 -0.111 0.000 1.039 13 S CA 1.835 60.073 58.200 0.064 0.000 1.042 13 S CB -0.283 62.995 63.200 0.131 0.000 0.915 13 S HN 0.333 nan 8.310 nan 0.000 0.439 14 M N 0.905 120.405 119.600 -0.167 0.000 2.216 14 M HA 0.135 4.615 4.480 0.001 0.000 0.264 14 M C 2.601 178.820 176.300 -0.134 0.000 1.080 14 M CA 1.407 56.576 55.300 -0.218 0.000 1.153 14 M CB -2.194 30.255 32.600 -0.251 0.000 1.356 14 M HN 0.428 nan 8.290 nan 0.000 0.432 15 G N 0.175 108.935 108.800 -0.067 0.000 2.418 15 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 15 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 15 G C 1.585 176.439 174.900 -0.077 0.000 1.158 15 G CA 0.967 46.034 45.100 -0.056 0.000 0.771 15 G HN 0.322 nan 8.290 nan 0.000 0.545 16 M N 1.294 120.860 119.600 -0.058 0.000 2.229 16 M HA 0.274 4.755 4.480 0.001 0.000 0.264 16 M C 2.622 178.833 176.300 -0.148 0.000 1.063 16 M CA 1.220 56.494 55.300 -0.043 0.000 1.114 16 M CB -0.330 32.284 32.600 0.024 0.000 1.387 16 M HN 0.235 nan 8.290 nan 0.000 0.420 17 A N -0.523 122.141 122.820 -0.260 0.000 1.898 17 A HA 0.072 4.392 4.320 0.001 0.000 0.216 17 A C 2.330 179.670 177.584 -0.406 0.000 1.181 17 A CA 1.789 53.435 52.037 -0.652 0.000 0.620 17 A CB -1.283 17.432 19.000 -0.474 0.000 0.819 17 A HN 0.557 nan 8.150 nan 0.000 0.442 18 A N -0.391 122.285 122.820 -0.240 0.000 1.902 18 A HA 0.129 4.449 4.320 0.001 0.000 0.217 18 A C 2.414 179.913 177.584 -0.141 0.000 1.181 18 A CA 1.896 53.831 52.037 -0.170 0.000 0.623 18 A CB -1.401 17.523 19.000 -0.126 0.000 0.818 18 A HN 0.726 nan 8.150 nan 0.000 0.443 19 G N -1.493 107.236 108.800 -0.119 0.000 2.440 19 G HA2 -0.296 3.665 3.960 0.001 0.000 0.218 19 G HA3 -0.296 3.665 3.960 0.001 0.000 0.218 19 G C 1.557 176.417 174.900 -0.067 0.000 1.154 19 G CA 1.325 46.374 45.100 -0.085 0.000 0.767 19 G HN 0.672 nan 8.290 nan 0.000 0.552 20 Y N 0.884 121.057 120.300 -0.213 0.000 2.145 20 Y HA -0.127 4.423 4.550 0.001 0.000 0.286 20 Y C 2.984 178.791 175.900 -0.156 0.000 1.145 20 Y CA 2.119 60.113 58.100 -0.178 0.000 1.148 20 Y CB -0.078 38.192 38.460 -0.317 0.000 0.981 20 Y HN 0.132 nan 8.280 nan 0.000 0.507 21 Q N 0.550 120.180 119.800 -0.284 0.000 2.084 21 Q HA -0.165 4.175 4.340 0.001 0.000 0.202 21 Q C 2.432 178.282 176.000 -0.251 0.000 0.978 21 Q CA 1.894 57.512 55.803 -0.308 0.000 0.844 21 Q CB -0.499 28.142 28.738 -0.161 0.000 0.898 21 Q HN 0.584 nan 8.270 nan 0.000 0.426 22 L N -0.017 121.099 121.223 -0.177 0.000 2.005 22 L HA -0.145 4.196 4.340 0.001 0.000 0.207 22 L C 2.528 179.323 176.870 -0.125 0.000 1.072 22 L CA 1.109 55.875 54.840 -0.124 0.000 0.744 22 L CB -0.721 41.284 42.059 -0.089 0.000 0.895 22 L HN 0.115 nan 8.230 nan 0.000 0.433 23 A N 0.063 122.802 122.820 -0.136 0.000 1.940 23 A HA -0.287 4.034 4.320 0.001 0.000 0.219 23 A C 2.348 179.848 177.584 -0.141 0.000 1.176 23 A CA 2.097 54.070 52.037 -0.107 0.000 0.631 23 A CB -0.529 18.424 19.000 -0.077 0.000 0.814 23 A HN 0.334 nan 8.150 nan 0.000 0.446 24 K N -0.562 119.682 120.400 -0.259 0.000 2.280 24 K HA -0.123 4.197 4.320 0.001 0.000 0.202 24 K C 1.563 178.074 176.600 -0.148 0.000 1.047 24 K CA 1.380 57.515 56.287 -0.253 0.000 0.942 24 K CB -0.103 32.129 32.500 -0.447 0.000 0.739 24 K HN 0.643 nan 8.250 nan 0.000 0.457 25 Q N -1.089 118.636 119.800 -0.126 0.000 2.246 25 Q HA 0.128 4.468 4.340 0.001 0.000 0.202 25 Q C 0.386 176.356 176.000 -0.050 0.000 0.883 25 Q CA 0.340 56.097 55.803 -0.078 0.000 0.952 25 Q CB 1.095 29.790 28.738 -0.072 0.000 1.078 25 Q HN 0.511 nan 8.270 nan 0.000 0.493 26 G N 0.721 109.493 108.800 -0.047 0.000 2.143 26 G HA2 -0.249 3.711 3.960 0.001 0.000 0.248 26 G HA3 -0.249 3.711 3.960 0.001 0.000 0.248 26 G C 0.112 175.006 174.900 -0.010 0.000 0.991 26 G CA 0.020 45.107 45.100 -0.023 0.000 0.689 26 G HN 0.242 nan 8.290 nan 0.000 0.522 27 V N 1.080 120.984 119.914 -0.017 0.000 2.427 27 V HA 0.243 4.363 4.120 0.001 0.000 0.268 27 V C 1.183 177.293 176.094 0.027 0.000 1.046 27 V CA -0.178 62.123 62.300 0.001 0.000 0.970 27 V CB 1.460 33.273 31.823 -0.016 0.000 1.001 27 V HN 0.409 nan 8.190 nan 0.000 0.476 28 K N 4.042 124.479 120.400 0.061 0.000 2.361 28 K HA 0.109 4.430 4.320 0.001 0.000 0.283 28 K C -0.122 176.598 176.600 0.200 0.000 1.078 28 K CA 0.254 56.620 56.287 0.131 0.000 1.041 28 K CB -0.028 32.539 32.500 0.112 0.000 0.932 28 K HN 0.810 nan 8.250 nan 0.000 0.462 29 T N 4.626 119.265 114.554 0.142 0.000 2.856 29 T HA 0.396 4.746 4.350 0.001 0.000 0.283 29 T C -1.209 173.358 174.700 -0.222 0.000 1.008 29 T CA -0.778 61.318 62.100 -0.006 0.000 0.997 29 T CB 1.278 70.112 68.868 -0.057 0.000 0.992 29 T HN 0.459 nan 8.240 nan 0.000 0.454 30 L N 3.494 124.383 121.223 -0.556 0.000 2.356 30 L HA 0.717 5.058 4.340 0.001 0.000 0.277 30 L C -1.817 174.767 176.870 -0.478 0.000 0.996 30 L CA -0.632 53.691 54.840 -0.861 0.000 0.822 30 L CB 0.987 42.016 42.059 -1.716 0.000 1.256 30 L HN 0.545 nan 8.230 nan 0.000 0.413 31 L N 5.838 126.850 121.223 -0.353 0.000 2.313 31 L HA 0.714 5.055 4.340 0.001 0.000 0.283 31 L C -0.780 175.946 176.870 -0.240 0.000 1.013 31 L CA -0.549 54.152 54.840 -0.232 0.000 0.816 31 L CB 2.008 43.980 42.059 -0.146 0.000 1.236 31 L HN 0.351 nan 8.230 nan 0.000 0.419 32 V N 1.592 121.384 119.914 -0.203 0.000 2.495 32 V HA 0.524 4.645 4.120 0.001 0.000 0.298 32 V C -0.960 175.046 176.094 -0.146 0.000 1.031 32 V CA -0.528 61.654 62.300 -0.197 0.000 0.871 32 V CB 1.922 33.623 31.823 -0.203 0.000 0.988 32 V HN 0.711 nan 8.190 nan 0.000 0.432 33 D N 2.301 122.601 120.400 -0.167 0.000 2.819 33 D HA 0.677 5.317 4.640 0.001 0.000 0.232 33 D C 0.729 176.841 176.300 -0.313 0.000 1.160 33 D CA -0.090 53.806 54.000 -0.173 0.000 0.858 33 D CB 2.372 43.125 40.800 -0.079 0.000 1.610 33 D HN 0.576 nan 8.370 nan 0.000 0.481 34 A N 2.332 124.864 122.820 -0.479 0.000 2.125 34 A HA 0.072 4.393 4.320 0.001 0.000 0.219 34 A C 0.180 177.071 177.584 -1.154 0.000 1.156 34 A CA 1.211 52.737 52.037 -0.851 0.000 0.671 34 A CB -0.365 17.917 19.000 -1.198 0.000 0.794 34 A HN 0.466 nan 8.150 nan 0.000 0.459 35 F N -2.315 117.401 119.950 -0.391 0.000 3.233 35 F HA 0.511 5.039 4.527 0.001 0.000 0.324 35 F C -0.364 175.089 175.800 -0.577 0.000 1.443 35 F CA -1.109 56.599 58.000 -0.487 0.000 1.043 35 F CB 0.399 38.959 39.000 -0.733 0.000 1.662 35 F HN -0.125 nan 8.300 nan 0.000 0.447 36 D N 0.769 121.094 120.400 -0.125 0.000 2.378 36 D HA 0.379 5.020 4.640 0.001 0.000 0.265 36 D C -2.874 173.537 176.300 0.185 0.000 1.229 36 D CA -2.258 51.688 54.000 -0.089 0.000 0.914 36 D CB 0.844 41.568 40.800 -0.127 0.000 1.140 36 D HN -0.097 nan 8.370 nan 0.000 0.516 37 P HA 0.178 nan 4.420 nan 0.000 0.264 37 P C -2.465 174.859 177.300 0.039 0.000 1.193 37 P CA -0.882 62.321 63.100 0.172 0.000 0.763 37 P CB 0.209 31.956 31.700 0.078 0.000 0.810 38 P HA 0.197 nan 4.420 nan 0.000 0.284 38 P C -0.929 176.463 177.300 0.154 0.000 1.253 38 P CA -0.024 63.073 63.100 -0.004 0.000 0.800 38 P CB 0.787 32.440 31.700 -0.079 0.000 0.961 39 H N -1.502 117.774 119.070 0.345 0.000 2.949 39 H HA 0.618 5.174 4.556 0.001 0.000 0.310 39 H C 0.433 175.658 175.328 -0.171 0.000 1.405 39 H CA -0.662 55.411 56.048 0.042 0.000 1.253 39 H CB 0.157 29.907 29.762 -0.019 0.000 1.932 39 H HN 0.271 nan 8.280 nan 0.000 0.602 40 T N -2.982 111.465 114.554 -0.180 0.000 3.174 40 T HA 0.248 4.598 4.350 0.001 0.000 0.269 40 T C -0.080 174.219 174.700 -0.668 0.000 1.017 40 T CA -0.170 61.478 62.100 -0.753 0.000 0.899 40 T CB -1.004 67.526 68.868 -0.562 0.000 1.077 40 T HN 0.632 nan 8.240 nan 0.000 0.552 41 N N 0.270 118.877 118.700 -0.154 0.000 2.282 41 N HA 0.321 5.061 4.740 0.001 0.000 0.185 41 N C 1.351 177.025 175.510 0.273 0.000 1.099 41 N CA 0.024 53.017 53.050 -0.096 0.000 0.878 41 N CB 0.522 38.614 38.487 -0.658 0.000 0.993 41 N HN 0.495 nan 8.380 nan 0.000 0.481 42 G N -0.434 108.520 108.800 0.257 0.000 3.227 42 G HA2 0.190 4.151 3.960 0.001 0.000 0.171 42 G HA3 0.190 4.151 3.960 0.001 0.000 0.171 42 G C 0.287 175.282 174.900 0.160 0.000 1.463 42 G CA -0.277 45.010 45.100 0.311 0.000 1.016 42 G HN 0.088 nan 8.290 nan 0.000 0.594 43 S N -0.217 115.524 115.700 0.068 0.000 2.629 43 S HA 0.154 4.624 4.470 0.001 0.000 0.236 43 S C 1.062 175.678 174.600 0.026 0.000 1.010 43 S CA -0.206 58.045 58.200 0.086 0.000 0.981 43 S CB -0.060 63.243 63.200 0.173 0.000 0.919 43 S HN 0.730 nan 8.310 nan 0.000 0.514 44 H N 0.520 119.635 119.070 0.075 0.000 2.652 44 H HA 0.239 4.796 4.556 0.001 0.000 0.274 44 H C 0.610 175.846 175.328 -0.153 0.000 1.021 44 H CA -0.301 55.694 56.048 -0.089 0.000 1.187 44 H CB -0.164 29.576 29.762 -0.037 0.000 1.505 44 H HN 0.490 nan 8.280 nan 0.000 0.530 45 H N 0.246 119.211 119.070 -0.175 0.000 2.408 45 H HA 0.391 4.947 4.556 0.001 0.000 0.345 45 H C 1.023 176.298 175.328 -0.089 0.000 1.547 45 H CA 0.208 56.194 56.048 -0.104 0.000 1.447 45 H CB 0.633 30.331 29.762 -0.107 0.000 1.686 45 H HN 0.269 nan 8.280 nan 0.000 0.625 46 G N -0.463 108.303 108.800 -0.057 0.000 2.179 46 G HA2 -0.310 3.650 3.960 0.001 0.000 0.220 46 G HA3 -0.310 3.650 3.960 0.001 0.000 0.220 46 G C 0.299 175.179 174.900 -0.033 0.000 0.990 46 G CA 1.089 46.148 45.100 -0.067 0.000 0.646 46 G HN 0.965 nan 8.290 nan 0.000 0.517 47 D N -1.487 118.871 120.400 -0.070 0.000 3.429 47 D HA -0.215 4.425 4.640 0.001 0.000 0.200 47 D C 0.939 177.119 176.300 -0.199 0.000 1.351 47 D CA 3.868 57.825 54.000 -0.070 0.000 2.227 47 D CB -1.410 39.403 40.800 0.023 0.000 1.277 47 D HN 1.583 nan 8.370 nan 0.000 0.455 48 T N -1.616 112.708 114.554 -0.384 0.000 2.908 48 T HA 0.848 5.198 4.350 0.001 0.000 0.290 48 T C -0.572 173.803 174.700 -0.542 0.000 1.034 48 T CA -1.011 60.706 62.100 -0.639 0.000 1.010 48 T CB 2.490 70.804 68.868 -0.923 0.000 1.068 48 T HN 0.184 nan 8.240 nan 0.000 0.481 49 R N 1.545 121.870 120.500 -0.292 0.000 2.621 49 R HA 0.448 4.788 4.340 0.001 0.000 0.284 49 R C -0.767 175.649 176.300 0.194 0.000 0.998 49 R CA -0.891 55.213 56.100 0.007 0.000 0.895 49 R CB 1.838 32.013 30.300 -0.208 0.000 1.195 49 R HN 0.651 nan 8.270 nan 0.000 0.450 50 I N 3.789 124.480 120.570 0.202 0.000 2.575 50 I HA 0.288 4.458 4.170 0.001 0.000 0.285 50 I C 0.737 176.859 176.117 0.008 0.000 1.085 50 I CA -0.307 60.990 61.300 -0.005 0.000 1.403 50 I CB 0.831 38.698 38.000 -0.223 0.000 1.409 50 I HN 0.543 nan 8.210 nan 0.000 0.557 51 I N 7.032 127.606 120.570 0.007 0.000 2.436 51 I HA 0.420 4.591 4.170 0.001 0.000 0.289 51 I C -0.623 175.475 176.117 -0.031 0.000 1.010 51 I CA -0.560 60.742 61.300 0.004 0.000 1.098 51 I CB 1.094 39.116 38.000 0.036 0.000 1.266 51 I HN 0.584 nan 8.210 nan 0.000 0.434 52 R N 5.066 125.570 120.500 0.006 0.000 2.803 52 R HA 0.512 4.853 4.340 0.001 0.000 0.276 52 R C -0.380 175.996 176.300 0.126 0.000 0.978 52 R CA -0.572 55.529 56.100 0.002 0.000 0.939 52 R CB 1.965 32.354 30.300 0.148 0.000 1.179 52 R HN 0.738 nan 8.270 nan 0.000 0.472 53 H N 0.349 119.459 119.070 0.067 0.000 2.348 53 H HA 0.265 4.821 4.556 0.001 0.000 0.306 53 H C 0.243 175.632 175.328 0.102 0.000 1.034 53 H CA -0.065 56.009 56.048 0.044 0.000 1.395 53 H CB 0.270 30.045 29.762 0.022 0.000 1.495 53 H HN 0.565 nan 8.280 nan 0.000 0.616 54 A N 1.529 124.470 122.820 0.203 0.000 2.537 54 A HA -0.011 4.310 4.320 0.001 0.000 0.260 54 A C -1.105 176.595 177.584 0.193 0.000 1.082 54 A CA 0.513 52.634 52.037 0.141 0.000 0.765 54 A CB -1.100 17.935 19.000 0.058 0.000 1.019 54 A HN 0.491 nan 8.150 nan 0.000 0.507 55 Y N 2.417 122.733 120.300 0.028 0.000 2.369 55 Y HA 0.409 4.959 4.550 0.001 0.000 0.337 55 Y C 1.480 177.351 175.900 -0.049 0.000 0.961 55 Y CA -0.106 58.012 58.100 0.030 0.000 1.186 55 Y CB 1.551 40.107 38.460 0.160 0.000 1.139 55 Y HN 0.762 nan 8.280 nan 0.000 0.494 56 G N 2.802 111.360 108.800 -0.403 0.000 2.443 56 G HA2 -0.210 3.751 3.960 0.001 0.000 0.219 56 G HA3 -0.210 3.751 3.960 0.001 0.000 0.219 56 G C 1.052 175.873 174.900 -0.131 0.000 1.131 56 G CA 0.547 45.332 45.100 -0.524 0.000 0.775 56 G HN 0.632 nan 8.290 nan 0.000 0.547 57 E N -0.325 119.739 120.200 -0.226 0.000 2.338 57 E HA 0.309 4.659 4.350 0.001 0.000 0.197 57 E C 1.078 177.805 176.600 0.211 0.000 1.007 57 E CA 0.854 57.184 56.400 -0.116 0.000 0.849 57 E CB 0.128 29.532 29.700 -0.493 0.000 0.774 57 E HN 0.419 nan 8.360 nan 0.000 0.506 58 G N -0.123 108.855 108.800 0.296 0.000 2.146 58 G HA2 -0.008 3.952 3.960 0.001 0.000 0.261 58 G HA3 -0.008 3.952 3.960 0.001 0.000 0.261 58 G C 0.024 175.158 174.900 0.391 0.000 1.745 58 G CA -0.423 44.889 45.100 0.354 0.000 0.905 58 G HN 0.095 nan 8.290 nan 0.000 0.746 59 R N 1.279 121.920 120.500 0.235 0.000 2.200 59 R HA -0.118 4.222 4.340 0.001 0.000 0.234 59 R C 1.690 178.109 176.300 0.199 0.000 1.127 59 R CA 1.801 58.042 56.100 0.234 0.000 0.989 59 R CB -0.171 30.271 30.300 0.237 0.000 0.869 59 R HN 0.593 nan 8.270 nan 0.000 0.459 60 E N 0.686 120.953 120.200 0.112 0.000 2.333 60 E HA -0.211 4.140 4.350 0.001 0.000 0.198 60 E C 0.917 177.446 176.600 -0.119 0.000 1.007 60 E CA 1.011 57.379 56.400 -0.053 0.000 0.845 60 E CB -0.477 29.076 29.700 -0.244 0.000 0.766 60 E HN 0.561 nan 8.360 nan 0.000 0.507 61 Y N 1.039 121.330 120.300 -0.015 0.000 2.519 61 Y HA -0.037 4.513 4.550 0.001 0.000 0.287 61 Y C 2.487 178.384 175.900 -0.004 0.000 1.128 61 Y CA 0.417 58.498 58.100 -0.031 0.000 1.282 61 Y CB 0.126 38.575 38.460 -0.017 0.000 1.027 61 Y HN -0.137 nan 8.280 nan 0.000 0.551 62 V N 1.098 121.039 119.914 0.045 0.000 2.252 62 V HA -0.298 3.823 4.120 0.001 0.000 0.249 62 V C -0.287 175.756 176.094 -0.086 0.000 1.056 62 V CA 2.232 64.449 62.300 -0.138 0.000 1.022 62 V CB -1.853 29.549 31.823 -0.703 0.000 0.641 62 V HN 0.282 nan 8.190 nan 0.000 0.445 63 P HA -0.191 nan 4.420 nan 0.000 0.216 63 P C 1.940 179.295 177.300 0.092 0.000 1.157 63 P CA 1.425 64.532 63.100 0.012 0.000 0.880 63 P CB -0.123 31.600 31.700 0.037 0.000 0.791 64 L N -0.944 120.385 121.223 0.177 0.000 2.141 64 L HA -0.033 4.308 4.340 0.001 0.000 0.209 64 L C 2.172 179.257 176.870 0.358 0.000 1.094 64 L CA 1.710 56.720 54.840 0.284 0.000 0.763 64 L CB -1.443 40.777 42.059 0.269 0.000 0.908 64 L HN -0.134 nan 8.230 nan 0.000 0.437 65 A N -0.737 122.312 122.820 0.383 0.000 1.898 65 A HA -0.131 4.189 4.320 0.001 0.000 0.216 65 A C 2.223 179.775 177.584 -0.053 0.000 1.181 65 A CA 1.760 53.870 52.037 0.122 0.000 0.620 65 A CB -0.711 18.320 19.000 0.051 0.000 0.819 65 A HN 0.458 nan 8.150 nan 0.000 0.442 66 L N -1.217 119.951 121.223 -0.091 0.000 2.056 66 L HA -0.129 4.211 4.340 0.001 0.000 0.207 66 L C 2.741 179.550 176.870 -0.102 0.000 1.078 66 L CA 1.491 56.213 54.840 -0.197 0.000 0.749 66 L CB -0.399 41.571 42.059 -0.147 0.000 0.901 66 L HN 0.352 nan 8.230 nan 0.000 0.433 67 R N 0.305 120.794 120.500 -0.019 0.000 2.092 67 R HA -0.088 4.252 4.340 0.001 0.000 0.231 67 R C 2.272 178.527 176.300 -0.075 0.000 1.119 67 R CA 1.833 57.934 56.100 0.002 0.000 0.970 67 R CB -0.673 29.698 30.300 0.119 0.000 0.864 67 R HN 0.144 nan 8.270 nan 0.000 0.440 68 S N 0.434 116.075 115.700 -0.097 0.000 2.368 68 S HA -0.165 4.305 4.470 0.001 0.000 0.225 68 S C 1.689 176.060 174.600 -0.382 0.000 1.030 68 S CA 1.313 59.331 58.200 -0.303 0.000 0.999 68 S CB -0.344 62.750 63.200 -0.178 0.000 0.844 68 S HN 0.378 nan 8.310 nan 0.000 0.459 69 Q N 1.615 121.328 119.800 -0.146 0.000 2.096 69 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 69 Q C 1.796 177.718 176.000 -0.130 0.000 0.982 69 Q CA 1.793 57.526 55.803 -0.116 0.000 0.850 69 Q CB -0.348 28.293 28.738 -0.161 0.000 0.901 69 Q HN 0.625 nan 8.270 nan 0.000 0.422 70 E N -0.278 119.897 120.200 -0.043 0.000 2.085 70 E HA -0.183 4.168 4.350 0.001 0.000 0.194 70 E C 2.070 178.686 176.600 0.027 0.000 0.994 70 E CA 1.322 57.765 56.400 0.072 0.000 0.801 70 E CB -0.227 29.492 29.700 0.031 0.000 0.743 70 E HN 0.370 nan 8.360 nan 0.000 0.453 71 L N -0.562 120.584 121.223 -0.128 0.000 2.093 71 L HA -0.146 4.194 4.340 0.001 0.000 0.208 71 L C 2.231 179.008 176.870 -0.154 0.000 1.085 71 L CA 1.119 55.852 54.840 -0.178 0.000 0.755 71 L CB -0.374 41.477 42.059 -0.347 0.000 0.904 71 L HN 0.272 nan 8.230 nan 0.000 0.435 72 W N -1.428 119.793 121.300 -0.132 0.000 2.381 72 W HA -0.213 4.447 4.660 0.001 0.000 0.301 72 W C 2.442 178.866 176.519 -0.159 0.000 1.205 72 W CA 0.067 57.282 57.345 -0.218 0.000 1.285 72 W CB -0.310 28.916 29.460 -0.389 0.000 1.133 72 W HN 0.042 nan 8.180 nan 0.000 0.521 73 Y N 0.767 121.135 120.300 0.114 0.000 2.274 73 Y HA -0.204 4.347 4.550 0.001 0.000 0.290 73 Y C 2.213 178.162 175.900 0.080 0.000 1.145 73 Y CA 1.335 59.482 58.100 0.078 0.000 1.203 73 Y CB -0.949 37.530 38.460 0.032 0.000 0.984 73 Y HN 0.094 nan 8.280 nan 0.000 0.533 74 E N -0.650 119.680 120.200 0.216 0.000 2.072 74 E HA -0.200 4.151 4.350 0.001 0.000 0.191 74 E C 2.071 178.750 176.600 0.132 0.000 0.985 74 E CA 1.083 57.575 56.400 0.153 0.000 0.801 74 E CB -0.380 29.395 29.700 0.125 0.000 0.750 74 E HN 0.267 nan 8.360 nan 0.000 0.452 75 L N 1.659 122.942 121.223 0.100 0.000 2.083 75 L HA -0.189 4.151 4.340 0.001 0.000 0.209 75 L C 2.215 179.122 176.870 0.061 0.000 1.083 75 L CA 1.831 56.683 54.840 0.019 0.000 0.752 75 L CB -0.356 41.651 42.059 -0.087 0.000 0.899 75 L HN -0.011 nan 8.230 nan 0.000 0.433 76 E N 0.018 120.295 120.200 0.128 0.000 2.097 76 E HA -0.261 4.089 4.350 0.001 0.000 0.196 76 E C 2.083 178.754 176.600 0.119 0.000 1.000 76 E CA 1.800 58.285 56.400 0.141 0.000 0.804 76 E CB -0.101 29.738 29.700 0.232 0.000 0.740 76 E HN 0.504 nan 8.360 nan 0.000 0.454 77 K N -0.217 120.260 120.400 0.129 0.000 2.288 77 K HA -0.045 4.275 4.320 0.001 0.000 0.201 77 K C 1.746 178.404 176.600 0.095 0.000 1.048 77 K CA 1.114 57.465 56.287 0.107 0.000 0.956 77 K CB 0.089 32.652 32.500 0.106 0.000 0.746 77 K HN 0.222 nan 8.250 nan 0.000 0.461 78 E N -0.033 120.226 120.200 0.099 0.000 2.400 78 E HA -0.004 4.347 4.350 0.001 0.000 0.195 78 E C 0.440 177.103 176.600 0.105 0.000 1.012 78 E CA 0.330 56.795 56.400 0.108 0.000 0.875 78 E CB 0.698 30.482 29.700 0.140 0.000 0.859 78 E HN 0.001 nan 8.360 nan 0.000 0.498 79 T N -0.901 113.702 114.554 0.083 0.000 2.916 79 T HA 0.116 4.467 4.350 0.001 0.000 0.292 79 T C 0.510 175.240 174.700 0.051 0.000 1.064 79 T CA -0.802 61.349 62.100 0.084 0.000 1.011 79 T CB 1.140 70.038 68.868 0.049 0.000 1.152 79 T HN 0.170 nan 8.240 nan 0.000 0.510 80 H N 0.626 119.619 119.070 -0.128 0.000 2.544 80 H HA 0.178 4.734 4.556 0.001 0.000 0.269 80 H C 0.254 175.475 175.328 -0.178 0.000 0.970 80 H CA 0.074 56.025 56.048 -0.162 0.000 1.219 80 H CB -0.459 29.174 29.762 -0.215 0.000 1.421 80 H HN 0.461 nan 8.280 nan 0.000 0.555 81 H N 1.864 120.633 119.070 -0.503 0.000 2.732 81 H HA 0.139 4.696 4.556 0.001 0.000 0.351 81 H C 0.155 175.357 175.328 -0.210 0.000 1.090 81 H CA -0.155 55.658 56.048 -0.391 0.000 1.431 81 H CB 1.435 30.968 29.762 -0.380 0.000 1.447 81 H HN 0.102 nan 8.280 nan 0.000 0.582 82 K N 2.723 123.062 120.400 -0.100 0.000 2.379 82 K HA 0.039 4.359 4.320 0.001 0.000 0.284 82 K C 0.513 177.090 176.600 -0.038 0.000 1.044 82 K CA -0.054 56.152 56.287 -0.136 0.000 0.974 82 K CB 0.155 32.429 32.500 -0.377 0.000 0.962 82 K HN 0.404 nan 8.250 nan 0.000 0.474 83 I N 3.530 124.151 120.570 0.084 0.000 3.194 83 I HA 0.208 4.378 4.170 0.001 0.000 0.271 83 I C 0.208 176.466 176.117 0.235 0.000 1.150 83 I CA 0.415 61.790 61.300 0.125 0.000 1.440 83 I CB -0.504 37.545 38.000 0.081 0.000 1.276 83 I HN 0.573 nan 8.210 nan 0.000 0.457 84 F N 0.659 120.654 119.950 0.074 0.000 2.591 84 F HA 0.539 5.067 4.527 0.001 0.000 0.309 84 F C -0.966 174.903 175.800 0.115 0.000 1.098 84 F CA -0.293 57.707 58.000 -0.000 0.000 0.937 84 F CB 1.961 40.876 39.000 -0.142 0.000 1.250 84 F HN -0.308 nan 8.300 nan 0.000 0.447 85 T N 5.011 119.083 114.554 -0.803 0.000 2.841 85 T HA 0.238 4.589 4.350 0.001 0.000 0.285 85 T C -0.617 173.496 174.700 -0.979 0.000 0.991 85 T CA -0.796 60.978 62.100 -0.544 0.000 0.966 85 T CB 1.466 70.282 68.868 -0.088 0.000 0.962 85 T HN 0.557 nan 8.240 nan 0.000 0.438 86 K N 3.022 123.096 120.400 -0.543 0.000 2.278 86 K HA 0.085 4.406 4.320 0.001 0.000 0.237 86 K C 1.544 178.143 176.600 -0.002 0.000 1.229 86 K CA -0.130 56.024 56.287 -0.223 0.000 1.155 86 K CB -0.270 32.348 32.500 0.197 0.000 1.590 86 K HN 0.782 nan 8.250 nan 0.000 0.290 87 T N -1.053 113.492 114.554 -0.015 0.000 2.995 87 T HA 0.074 4.425 4.350 0.001 0.000 0.269 87 T C 0.950 175.754 174.700 0.175 0.000 1.091 87 T CA 0.323 62.497 62.100 0.124 0.000 1.128 87 T CB -0.233 68.722 68.868 0.146 0.000 0.891 87 T HN 0.559 nan 8.240 nan 0.000 0.492 88 G N -0.027 108.824 108.800 0.085 0.000 2.758 88 G HA2 0.046 4.007 3.960 0.001 0.000 0.686 88 G HA3 0.046 4.007 3.960 0.001 0.000 0.686 88 G C -0.901 173.986 174.900 -0.022 0.000 1.389 88 G CA -0.590 44.492 45.100 -0.029 0.000 0.845 88 G HN 0.907 nan 8.290 nan 0.000 0.572 89 V N 1.572 121.364 119.914 -0.203 0.000 2.525 89 V HA 0.635 4.755 4.120 0.001 0.000 0.299 89 V C 0.104 176.200 176.094 0.004 0.000 1.034 89 V CA -0.692 61.560 62.300 -0.080 0.000 0.863 89 V CB 1.531 33.281 31.823 -0.121 0.000 0.999 89 V HN 1.156 nan 8.190 nan 0.000 0.423 90 L N 6.489 127.765 121.223 0.090 0.000 2.289 90 L HA 0.769 5.109 4.340 0.001 0.000 0.285 90 L C -0.583 176.308 176.870 0.035 0.000 1.049 90 L CA 0.199 55.094 54.840 0.092 0.000 0.804 90 L CB 1.616 43.519 42.059 -0.261 0.000 1.195 90 L HN 0.449 nan 8.230 nan 0.000 0.428 91 V N 6.607 126.566 119.914 0.074 0.000 2.483 91 V HA 0.602 4.723 4.120 0.001 0.000 0.297 91 V C -0.555 175.621 176.094 0.137 0.000 1.027 91 V CA -0.382 61.943 62.300 0.043 0.000 0.855 91 V CB 1.183 33.014 31.823 0.013 0.000 0.995 91 V HN 0.726 nan 8.190 nan 0.000 0.424 92 F N 2.294 122.327 119.950 0.138 0.000 2.692 92 F HA 1.071 5.598 4.527 0.001 0.000 0.320 92 F C 0.017 175.867 175.800 0.083 0.000 1.123 92 F CA -1.090 56.980 58.000 0.116 0.000 0.961 92 F CB 1.683 40.774 39.000 0.152 0.000 1.383 92 F HN 0.797 nan 8.300 nan 0.000 0.483 93 G N -0.378 108.648 108.800 0.377 0.000 2.349 93 G HA2 0.518 4.479 3.960 0.001 0.000 0.294 93 G HA3 0.518 4.479 3.960 0.001 0.000 0.294 93 G C -3.669 170.803 174.900 -0.714 0.000 1.380 93 G CA -1.297 43.743 45.100 -0.100 0.000 0.811 93 G HN 0.486 nan 8.290 nan 0.000 0.519 94 P HA 0.217 nan 4.420 nan 0.000 0.267 94 P C -0.234 176.918 177.300 -0.247 0.000 1.205 94 P CA -0.059 62.605 63.100 -0.725 0.000 0.765 94 P CB 0.657 32.139 31.700 -0.363 0.000 0.828 95 K N 2.753 123.087 120.400 -0.109 0.000 2.472 95 K HA 0.167 4.487 4.320 0.001 0.000 0.280 95 K C 1.248 177.837 176.600 -0.018 0.000 1.028 95 K CA 1.079 57.350 56.287 -0.027 0.000 1.045 95 K CB -0.650 31.862 32.500 0.020 0.000 0.902 95 K HN 0.785 nan 8.250 nan 0.000 0.478 96 G N 3.432 112.226 108.800 -0.010 0.000 2.166 96 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 96 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 96 G C 0.232 175.131 174.900 -0.002 0.000 0.986 96 G CA 0.741 45.840 45.100 -0.001 0.000 0.683 96 G HN 0.800 nan 8.290 nan 0.000 0.527 97 E N -0.653 119.537 120.200 -0.017 0.000 2.758 97 E HA 0.324 4.674 4.350 0.001 0.000 0.215 97 E C 0.106 176.705 176.600 -0.001 0.000 0.985 97 E CA 0.421 56.816 56.400 -0.008 0.000 1.102 97 E CB 0.995 30.687 29.700 -0.013 0.000 1.042 97 E HN 0.257 nan 8.360 nan 0.000 0.480 98 S N 0.064 115.766 115.700 0.004 0.000 2.774 98 S HA 0.488 4.959 4.470 0.001 0.000 0.297 98 S C 0.563 175.192 174.600 0.047 0.000 1.143 98 S CA -0.254 57.968 58.200 0.038 0.000 1.090 98 S CB 1.163 64.392 63.200 0.048 0.000 1.019 98 S HN 0.211 nan 8.310 nan 0.000 0.482 99 A N 4.566 127.421 122.820 0.059 0.000 1.969 99 A HA 0.061 4.382 4.320 0.001 0.000 0.218 99 A C 1.598 179.218 177.584 0.060 0.000 1.169 99 A CA 1.221 53.288 52.037 0.049 0.000 0.635 99 A CB -0.753 18.276 19.000 0.048 0.000 0.810 99 A HN 0.918 nan 8.150 nan 0.000 0.445 100 F N 0.818 120.737 119.950 -0.053 0.000 2.102 100 F HA -0.162 4.366 4.527 0.000 0.000 0.298 100 F C 2.226 177.990 175.800 -0.060 0.000 1.105 100 F CA 2.015 59.966 58.000 -0.081 0.000 1.239 100 F CB -0.459 38.477 39.000 -0.106 0.000 0.991 100 F HN 0.028 nan 8.300 nan 0.000 0.474 101 V N 0.576 120.422 119.914 -0.115 0.000 2.343 101 V HA -0.284 3.837 4.120 0.001 0.000 0.247 101 V C 2.763 178.765 176.094 -0.153 0.000 1.051 101 V CA 1.745 63.939 62.300 -0.177 0.000 1.036 101 V CB -1.619 30.198 31.823 -0.010 0.000 0.654 101 V HN 0.494 nan 8.190 nan 0.000 0.451 102 A N 0.082 122.855 122.820 -0.080 0.000 1.883 102 A HA -0.272 4.048 4.320 0.001 0.000 0.217 102 A C 2.207 179.752 177.584 -0.065 0.000 1.186 102 A CA 2.170 54.178 52.037 -0.049 0.000 0.624 102 A CB -0.532 18.458 19.000 -0.017 0.000 0.822 102 A HN 0.547 nan 8.150 nan 0.000 0.444 103 E N -0.373 119.773 120.200 -0.090 0.000 2.150 103 E HA -0.087 4.264 4.350 0.001 0.000 0.193 103 E C 1.948 178.483 176.600 -0.109 0.000 0.985 103 E CA 1.754 58.112 56.400 -0.070 0.000 0.814 103 E CB -0.564 29.108 29.700 -0.047 0.000 0.752 103 E HN 0.522 nan 8.360 nan 0.000 0.466 104 T N 0.502 114.907 114.554 -0.249 0.000 2.708 104 T HA -0.150 4.201 4.350 0.001 0.000 0.266 104 T C 1.833 176.477 174.700 -0.093 0.000 1.037 104 T CA 1.783 63.735 62.100 -0.247 0.000 1.146 104 T CB -0.211 68.398 68.868 -0.431 0.000 0.865 104 T HN 0.216 nan 8.240 nan 0.000 0.435 105 M N 0.659 120.214 119.600 -0.075 0.000 2.117 105 M HA -0.063 4.418 4.480 0.001 0.000 0.262 105 M C 2.458 178.765 176.300 0.012 0.000 1.065 105 M CA 1.288 56.579 55.300 -0.015 0.000 1.114 105 M CB -0.311 32.285 32.600 -0.006 0.000 1.361 105 M HN 0.055 nan 8.290 nan 0.000 0.408 106 E N 0.532 120.737 120.200 0.008 0.000 2.106 106 E HA -0.089 4.262 4.350 0.001 0.000 0.192 106 E C 2.140 178.782 176.600 0.069 0.000 0.984 106 E CA 1.378 57.796 56.400 0.031 0.000 0.806 106 E CB -0.210 29.504 29.700 0.024 0.000 0.750 106 E HN 0.480 nan 8.360 nan 0.000 0.458 107 A N 1.316 124.188 122.820 0.087 0.000 1.902 107 A HA -0.084 4.236 4.320 0.001 0.000 0.217 107 A C 2.406 180.115 177.584 0.207 0.000 1.181 107 A CA 1.974 54.117 52.037 0.178 0.000 0.623 107 A CB -0.531 18.559 19.000 0.150 0.000 0.818 107 A HN 0.263 nan 8.150 nan 0.000 0.443 108 A N -0.418 122.475 122.820 0.121 0.000 1.902 108 A HA -0.160 4.160 4.320 0.001 0.000 0.217 108 A C 2.141 179.791 177.584 0.109 0.000 1.181 108 A CA 1.957 54.062 52.037 0.115 0.000 0.623 108 A CB -0.431 18.612 19.000 0.072 0.000 0.818 108 A HN 0.534 nan 8.150 nan 0.000 0.443 109 K N -0.522 119.926 120.400 0.080 0.000 2.002 109 K HA -0.195 4.126 4.320 0.001 0.000 0.209 109 K C 2.128 178.750 176.600 0.036 0.000 1.048 109 K CA 1.698 58.016 56.287 0.052 0.000 0.930 109 K CB -0.187 32.334 32.500 0.035 0.000 0.714 109 K HN 0.611 nan 8.250 nan 0.000 0.438 110 E N -0.582 119.636 120.200 0.031 0.000 2.204 110 E HA -0.194 4.157 4.350 0.001 0.000 0.195 110 E C 0.647 177.115 176.600 -0.221 0.000 0.990 110 E CA 1.288 57.638 56.400 -0.085 0.000 0.821 110 E CB 0.121 29.759 29.700 -0.103 0.000 0.750 110 E HN 0.444 nan 8.360 nan 0.000 0.477 111 H N -1.048 118.043 119.070 0.034 0.000 2.542 111 H HA 0.306 4.862 4.556 0.001 0.000 0.283 111 H C -0.354 174.995 175.328 0.035 0.000 1.059 111 H CA 0.374 56.443 56.048 0.035 0.000 1.162 111 H CB 0.854 30.644 29.762 0.047 0.000 1.539 111 H HN -0.057 nan 8.280 nan 0.000 0.543 112 S N 1.091 116.852 115.700 0.100 0.000 3.524 112 S HA -0.176 4.294 4.470 0.001 0.000 0.377 112 S C 0.068 174.725 174.600 0.095 0.000 0.949 112 S CA 0.124 58.371 58.200 0.077 0.000 1.264 112 S CB -1.611 61.619 63.200 0.050 0.000 0.918 112 S HN 0.376 nan 8.310 nan 0.000 0.517 113 L N 0.746 122.036 121.223 0.112 0.000 2.379 113 L HA 0.365 4.706 4.340 0.001 0.000 0.269 113 L C 0.975 177.898 176.870 0.089 0.000 1.084 113 L CA -0.559 54.347 54.840 0.111 0.000 0.802 113 L CB 0.813 42.949 42.059 0.129 0.000 1.175 113 L HN 0.121 nan 8.230 nan 0.000 0.448 114 T N 2.826 117.433 114.554 0.088 0.000 2.727 114 T HA 0.409 4.760 4.350 0.001 0.000 0.295 114 T C -0.102 174.633 174.700 0.059 0.000 0.915 114 T CA -0.326 61.819 62.100 0.075 0.000 1.066 114 T CB 0.357 69.273 68.868 0.080 0.000 0.891 114 T HN 0.440 nan 8.240 nan 0.000 0.516 115 V N 0.521 120.475 119.914 0.067 0.000 3.188 115 V HA 0.735 4.855 4.120 0.001 0.000 0.305 115 V C -1.498 174.671 176.094 0.124 0.000 1.232 115 V CA -1.265 61.077 62.300 0.069 0.000 1.043 115 V CB 2.697 34.555 31.823 0.057 0.000 1.068 115 V HN 0.488 nan 8.190 nan 0.000 0.439 116 D N 2.048 122.568 120.400 0.200 0.000 2.256 116 D HA 0.696 5.336 4.640 0.001 0.000 0.246 116 D C -0.745 175.684 176.300 0.215 0.000 1.042 116 D CA -0.009 54.128 54.000 0.228 0.000 0.841 116 D CB 2.256 43.259 40.800 0.338 0.000 1.223 116 D HN 0.635 nan 8.370 nan 0.000 0.470 117 L N 2.930 124.243 121.223 0.150 0.000 2.313 117 L HA 0.617 4.957 4.340 0.001 0.000 0.283 117 L C -0.152 176.790 176.870 0.120 0.000 1.013 117 L CA -0.741 54.178 54.840 0.132 0.000 0.816 117 L CB 0.921 43.035 42.059 0.092 0.000 1.236 117 L HN 0.219 nan 8.230 nan 0.000 0.419 118 L N 1.305 122.611 121.223 0.137 0.000 2.568 118 L HA 0.840 5.181 4.340 0.001 0.000 0.257 118 L C -1.359 175.578 176.870 0.111 0.000 1.024 118 L CA -0.811 54.092 54.840 0.105 0.000 0.854 118 L CB 2.435 44.551 42.059 0.095 0.000 1.460 118 L HN 0.689 nan 8.230 nan 0.000 0.409 119 E N -0.287 119.959 120.200 0.077 0.000 2.430 119 E HA 0.659 5.010 4.350 0.001 0.000 0.279 119 E C 0.113 176.741 176.600 0.047 0.000 1.003 119 E CA -0.609 55.837 56.400 0.077 0.000 0.801 119 E CB 1.715 31.459 29.700 0.073 0.000 1.313 119 E HN 1.179 nan 8.360 nan 0.000 0.459 120 G N 1.991 110.820 108.800 0.048 0.000 2.634 120 G HA2 -0.451 3.510 3.960 0.001 0.000 0.309 120 G HA3 -0.451 3.510 3.960 0.001 0.000 0.309 120 G C 0.631 175.519 174.900 -0.020 0.000 1.265 120 G CA 0.898 46.005 45.100 0.013 0.000 0.998 120 G HN 0.780 nan 8.290 nan 0.000 0.551 121 D N 0.939 121.322 120.400 -0.028 0.000 2.221 121 D HA -0.045 4.595 4.640 0.001 0.000 0.204 121 D C 2.429 178.703 176.300 -0.044 0.000 0.982 121 D CA 1.851 55.826 54.000 -0.042 0.000 0.857 121 D CB -0.332 40.444 40.800 -0.041 0.000 0.934 121 D HN 0.696 nan 8.370 nan 0.000 0.475 122 E N -0.309 119.871 120.200 -0.034 0.000 2.118 122 E HA -0.157 4.194 4.350 0.001 0.000 0.195 122 E C 2.360 178.924 176.600 -0.060 0.000 0.992 122 E CA 0.684 57.053 56.400 -0.053 0.000 0.804 122 E CB 0.005 29.686 29.700 -0.031 0.000 0.741 122 E HN 0.443 nan 8.360 nan 0.000 0.458 123 I N 1.461 122.038 120.570 0.011 0.000 2.202 123 I HA -0.267 3.903 4.170 0.001 0.000 0.242 123 I C 1.917 178.087 176.117 0.089 0.000 1.091 123 I CA 1.220 62.591 61.300 0.119 0.000 1.368 123 I CB -0.418 37.638 38.000 0.093 0.000 1.058 123 I HN 0.108 nan 8.210 nan 0.000 0.410 124 N N 0.759 119.459 118.700 -0.001 0.000 2.166 124 N HA -0.181 4.560 4.740 0.001 0.000 0.186 124 N C 1.769 177.258 175.510 -0.035 0.000 1.019 124 N CA 0.998 54.038 53.050 -0.016 0.000 0.856 124 N CB -0.019 38.435 38.487 -0.055 0.000 0.993 124 N HN 0.365 nan 8.380 nan 0.000 0.426 125 K N 0.965 121.319 120.400 -0.077 0.000 2.031 125 K HA -0.083 4.237 4.320 0.001 0.000 0.205 125 K C 2.184 178.670 176.600 -0.190 0.000 1.049 125 K CA 0.687 56.906 56.287 -0.113 0.000 0.939 125 K CB -0.120 32.311 32.500 -0.114 0.000 0.717 125 K HN 0.112 nan 8.250 nan 0.000 0.438 126 R N 0.040 120.349 120.500 -0.318 0.000 2.081 126 R HA -0.116 4.225 4.340 0.001 0.000 0.235 126 R C 0.068 175.959 176.300 -0.682 0.000 1.131 126 R CA 1.091 56.808 56.100 -0.638 0.000 0.960 126 R CB 0.212 29.843 30.300 -1.114 0.000 0.856 126 R HN 0.179 nan 8.270 nan 0.000 0.436 127 W N 1.703 122.920 121.300 -0.138 0.000 2.406 127 W HA 0.359 5.019 4.660 0.001 0.000 0.308 127 W C -2.541 173.939 176.519 -0.065 0.000 0.965 127 W CA -2.876 54.394 57.345 -0.126 0.000 1.589 127 W CB 0.875 30.203 29.460 -0.219 0.000 1.417 127 W HN -0.038 nan 8.180 nan 0.000 0.415 128 P HA 0.111 nan 4.420 nan 0.000 0.264 128 P C 0.984 178.258 177.300 -0.043 0.000 1.193 128 P CA 1.665 64.766 63.100 0.001 0.000 0.763 128 P CB 0.796 32.470 31.700 -0.044 0.000 0.810 129 G N 2.512 111.279 108.800 -0.055 0.000 2.231 129 G HA2 -0.163 3.798 3.960 0.001 0.000 0.206 129 G HA3 -0.163 3.798 3.960 0.001 0.000 0.206 129 G C -0.014 174.989 174.900 0.173 0.000 0.996 129 G CA -0.502 44.520 45.100 -0.132 0.000 0.645 129 G HN 0.464 nan 8.290 nan 0.000 0.498 130 I N 2.456 123.129 120.570 0.171 0.000 2.377 130 I HA 0.534 4.704 4.170 0.001 0.000 0.293 130 I C 0.101 176.223 176.117 0.009 0.000 0.987 130 I CA -0.236 61.147 61.300 0.138 0.000 1.185 130 I CB 2.077 40.162 38.000 0.141 0.000 1.341 130 I HN 0.206 nan 8.210 nan 0.000 0.455 131 T N 3.716 118.237 114.554 -0.055 0.000 3.009 131 T HA 0.575 4.925 4.350 0.001 0.000 0.346 131 T C -0.499 174.078 174.700 -0.204 0.000 1.092 131 T CA -0.692 61.328 62.100 -0.133 0.000 1.080 131 T CB 0.594 69.371 68.868 -0.151 0.000 1.037 131 T HN 0.343 nan 8.240 nan 0.000 0.487 132 V N 0.473 120.220 119.914 -0.277 0.000 2.881 132 V HA 0.865 4.985 4.120 0.001 0.000 0.316 132 V C -2.850 172.998 176.094 -0.410 0.000 1.070 132 V CA -3.047 58.984 62.300 -0.449 0.000 0.976 132 V CB 1.132 32.542 31.823 -0.688 0.000 1.038 132 V HN 0.485 nan 8.190 nan 0.000 0.446 133 P HA 0.230 nan 4.420 nan 0.000 0.270 133 P C 0.564 177.790 177.300 -0.124 0.000 1.223 133 P CA -0.123 62.806 63.100 -0.285 0.000 0.785 133 P CB 0.475 32.024 31.700 -0.252 0.000 0.923 134 E N 0.701 120.874 120.200 -0.044 0.000 2.265 134 E HA -0.193 4.158 4.350 0.001 0.000 0.196 134 E C 0.972 177.616 176.600 0.073 0.000 0.996 134 E CA 1.163 57.565 56.400 0.005 0.000 0.832 134 E CB -0.475 29.222 29.700 -0.004 0.000 0.756 134 E HN 0.608 nan 8.360 nan 0.000 0.491 135 N N -0.580 118.200 118.700 0.134 0.000 2.449 135 N HA -0.080 4.661 4.740 0.001 0.000 0.191 135 N C -0.283 175.387 175.510 0.267 0.000 1.161 135 N CA -0.062 53.092 53.050 0.174 0.000 0.863 135 N CB 0.102 38.686 38.487 0.160 0.000 0.980 135 N HN -0.053 nan 8.380 nan 0.000 0.458 136 Y N 1.751 122.055 120.300 0.006 0.000 2.310 136 Y HA 0.305 4.856 4.550 0.001 0.000 0.326 136 Y C 0.209 176.123 175.900 0.023 0.000 1.151 136 Y CA -1.524 56.585 58.100 0.014 0.000 1.195 136 Y CB 0.805 39.228 38.460 -0.061 0.000 1.210 136 Y HN 0.213 nan 8.280 nan 0.000 0.483 137 N N 1.185 119.972 118.700 0.144 0.000 2.453 137 N HA 0.865 5.605 4.740 0.001 0.000 0.290 137 N C -1.643 173.980 175.510 0.188 0.000 1.250 137 N CA -0.846 52.283 53.050 0.132 0.000 0.815 137 N CB 1.985 40.522 38.487 0.084 0.000 1.381 137 N HN 0.632 nan 8.380 nan 0.000 0.510 138 A N -0.523 122.411 122.820 0.191 0.000 2.599 138 A HA 0.715 5.036 4.320 0.001 0.000 0.290 138 A C -1.714 175.993 177.584 0.205 0.000 1.101 138 A CA -0.800 51.384 52.037 0.245 0.000 0.674 138 A CB 1.076 20.288 19.000 0.353 0.000 1.277 138 A HN 0.816 nan 8.150 nan 0.000 0.419 139 I N 0.360 121.051 120.570 0.200 0.000 2.534 139 I HA 0.704 4.875 4.170 0.001 0.000 0.288 139 I C -1.987 174.277 176.117 0.244 0.000 1.077 139 I CA -0.789 60.618 61.300 0.180 0.000 1.051 139 I CB 1.316 39.364 38.000 0.079 0.000 1.234 139 I HN 0.672 nan 8.210 nan 0.000 0.425 140 F N 7.455 127.489 119.950 0.140 0.000 2.458 140 F HA 0.491 5.019 4.527 0.001 0.000 0.336 140 F C -0.477 175.391 175.800 0.113 0.000 1.114 140 F CA -0.463 57.623 58.000 0.144 0.000 0.987 140 F CB 1.426 40.627 39.000 0.336 0.000 1.130 140 F HN 0.512 nan 8.300 nan 0.000 0.458 141 E N 8.493 128.267 120.200 -0.710 0.000 2.101 141 E HA 0.322 4.672 4.350 0.001 0.000 0.260 141 E C -2.089 173.945 176.600 -0.944 0.000 0.897 141 E CA -2.340 53.715 56.400 -0.575 0.000 0.744 141 E CB 1.310 30.827 29.700 -0.306 0.000 1.140 141 E HN 0.385 nan 8.360 nan 0.000 0.419 142 P HA -0.093 nan 4.420 nan 0.000 0.221 142 P C 0.056 177.305 177.300 -0.084 0.000 1.150 142 P CA 0.995 63.852 63.100 -0.405 0.000 0.800 142 P CB 0.251 31.974 31.700 0.038 0.000 0.787 143 N N -0.446 118.234 118.700 -0.034 0.000 2.336 143 N HA 0.007 4.748 4.740 0.001 0.000 0.189 143 N C 0.746 176.345 175.510 0.148 0.000 1.113 143 N CA -0.137 52.997 53.050 0.139 0.000 0.858 143 N CB 0.068 38.682 38.487 0.212 0.000 0.970 143 N HN 0.231 nan 8.380 nan 0.000 0.471 144 S N -1.159 114.465 115.700 -0.127 0.000 2.719 144 S HA 0.894 5.364 4.470 0.001 0.000 0.285 144 S C 0.621 175.276 174.600 0.092 0.000 1.137 144 S CA -0.234 57.811 58.200 -0.258 0.000 1.012 144 S CB 1.839 64.691 63.200 -0.581 0.000 1.134 144 S HN 0.192 nan 8.310 nan 0.000 0.544 145 G N -1.057 107.837 108.800 0.156 0.000 2.539 145 G HA2 0.439 4.400 3.960 0.001 0.000 0.138 145 G HA3 0.439 4.400 3.960 0.001 0.000 0.138 145 G C -1.800 173.110 174.900 0.017 0.000 1.148 145 G CA -0.095 45.031 45.100 0.044 0.000 1.057 145 G HN 1.064 nan 8.290 nan 0.000 0.511 146 V N 1.042 120.849 119.914 -0.179 0.000 2.540 146 V HA 0.663 4.784 4.120 0.001 0.000 0.302 146 V C -0.340 175.532 176.094 -0.370 0.000 1.035 146 V CA -0.474 61.734 62.300 -0.154 0.000 0.873 146 V CB 1.353 33.161 31.823 -0.024 0.000 0.992 146 V HN 0.578 nan 8.190 nan 0.000 0.428 147 L N 4.096 125.116 121.223 -0.340 0.000 2.325 147 L HA 0.578 4.919 4.340 0.001 0.000 0.278 147 L C -0.934 175.522 176.870 -0.690 0.000 1.023 147 L CA -0.384 54.192 54.840 -0.439 0.000 0.811 147 L CB 1.678 43.490 42.059 -0.412 0.000 1.249 147 L HN 0.492 nan 8.230 nan 0.000 0.431 148 F N 1.031 120.799 119.950 -0.304 0.000 2.384 148 F HA 0.114 4.641 4.527 0.001 0.000 0.359 148 F C 1.640 177.228 175.800 -0.354 0.000 1.143 148 F CA -0.386 57.420 58.000 -0.324 0.000 1.216 148 F CB 0.597 39.425 39.000 -0.286 0.000 1.512 148 F HN 0.613 nan 8.300 nan 0.000 0.573 149 S N 0.486 115.914 115.700 -0.453 0.000 2.372 149 S HA -0.295 4.176 4.470 0.001 0.000 0.227 149 S C 1.681 176.092 174.600 -0.315 0.000 1.044 149 S CA 1.787 59.544 58.200 -0.739 0.000 1.050 149 S CB -0.370 61.965 63.200 -1.441 0.000 0.901 149 S HN 0.672 nan 8.310 nan 0.000 0.447 150 E N 1.529 121.601 120.200 -0.214 0.000 2.106 150 E HA -0.082 4.269 4.350 0.001 0.000 0.192 150 E C 1.970 178.468 176.600 -0.170 0.000 0.984 150 E CA 1.025 57.346 56.400 -0.133 0.000 0.806 150 E CB -0.258 29.398 29.700 -0.073 0.000 0.750 150 E HN 0.489 nan 8.360 nan 0.000 0.458 151 N N 0.425 119.022 118.700 -0.172 0.000 2.188 151 N HA -0.113 4.627 4.740 0.001 0.000 0.184 151 N C 1.734 177.100 175.510 -0.241 0.000 1.018 151 N CA 0.792 53.684 53.050 -0.263 0.000 0.858 151 N CB -0.517 37.866 38.487 -0.173 0.000 0.989 151 N HN 0.190 nan 8.380 nan 0.000 0.426 152 C N 0.726 119.941 119.300 -0.143 0.000 2.436 152 C HA 0.000 4.461 4.460 0.001 0.000 0.277 152 C C 2.706 177.635 174.990 -0.102 0.000 1.241 152 C CA 0.208 59.148 59.018 -0.130 0.000 1.721 152 C CB -1.032 26.737 27.740 0.049 0.000 2.043 152 C HN 0.406 nan 8.230 nan 0.000 0.472 153 I N 0.257 120.829 120.570 0.003 0.000 2.252 153 I HA -0.190 3.981 4.170 0.001 0.000 0.245 153 I C 2.840 178.936 176.117 -0.034 0.000 1.102 153 I CA 1.385 62.697 61.300 0.020 0.000 1.385 153 I CB -0.587 37.330 38.000 -0.138 0.000 1.064 153 I HN 0.331 nan 8.210 nan 0.000 0.414 154 R N 1.218 121.632 120.500 -0.142 0.000 2.081 154 R HA -0.187 4.154 4.340 0.001 0.000 0.235 154 R C 2.376 178.606 176.300 -0.116 0.000 1.131 154 R CA 1.686 57.680 56.100 -0.176 0.000 0.960 154 R CB -0.235 29.842 30.300 -0.372 0.000 0.856 154 R HN 0.354 nan 8.270 nan 0.000 0.436 155 A N -0.009 122.714 122.820 -0.161 0.000 1.873 155 A HA -0.169 4.151 4.320 0.001 0.000 0.215 155 A C 1.914 179.531 177.584 0.056 0.000 1.186 155 A CA 1.120 53.154 52.037 -0.004 0.000 0.616 155 A CB -0.799 18.151 19.000 -0.082 0.000 0.823 155 A HN 0.434 nan 8.150 nan 0.000 0.442 156 Y N -0.099 120.174 120.300 -0.045 0.000 2.207 156 Y HA -0.173 4.377 4.550 0.001 0.000 0.287 156 Y C 2.556 178.494 175.900 0.064 0.000 1.156 156 Y CA 1.386 59.452 58.100 -0.058 0.000 1.182 156 Y CB -0.573 37.840 38.460 -0.078 0.000 0.979 156 Y HN 0.386 nan 8.280 nan 0.000 0.521 157 R N 0.531 121.149 120.500 0.196 0.000 2.066 157 R HA -0.160 4.180 4.340 0.001 0.000 0.232 157 R C 2.007 178.387 176.300 0.134 0.000 1.131 157 R CA 1.818 57.995 56.100 0.128 0.000 0.955 157 R CB -0.181 30.159 30.300 0.066 0.000 0.851 157 R HN 0.362 nan 8.270 nan 0.000 0.432 158 E N 0.437 120.722 120.200 0.141 0.000 2.085 158 E HA -0.208 4.143 4.350 0.001 0.000 0.194 158 E C 2.086 178.788 176.600 0.169 0.000 0.994 158 E CA 1.535 58.027 56.400 0.153 0.000 0.801 158 E CB -0.091 29.728 29.700 0.198 0.000 0.743 158 E HN 0.365 nan 8.360 nan 0.000 0.453 159 L N 0.385 121.741 121.223 0.221 0.000 2.056 159 L HA -0.138 4.203 4.340 0.001 0.000 0.207 159 L C 2.588 179.600 176.870 0.237 0.000 1.078 159 L CA 0.892 55.892 54.840 0.267 0.000 0.749 159 L CB -0.466 41.842 42.059 0.415 0.000 0.901 159 L HN 0.145 nan 8.230 nan 0.000 0.433 160 A N 0.072 123.042 122.820 0.249 0.000 1.877 160 A HA -0.222 4.099 4.320 0.001 0.000 0.216 160 A C 2.183 179.816 177.584 0.082 0.000 1.186 160 A CA 1.693 53.815 52.037 0.142 0.000 0.620 160 A CB -0.475 18.599 19.000 0.124 0.000 0.822 160 A HN 0.437 nan 8.150 nan 0.000 0.443 161 E N -0.308 119.943 120.200 0.085 0.000 2.077 161 E HA -0.130 4.220 4.350 0.001 0.000 0.193 161 E C 2.277 178.914 176.600 0.063 0.000 0.989 161 E CA 0.909 57.346 56.400 0.062 0.000 0.800 161 E CB -0.316 29.420 29.700 0.059 0.000 0.746 161 E HN 0.612 nan 8.360 nan 0.000 0.452 162 A N 1.413 124.279 122.820 0.078 0.000 2.024 162 A HA -0.172 4.149 4.320 0.001 0.000 0.220 162 A C 1.909 179.525 177.584 0.053 0.000 1.164 162 A CA 1.131 53.209 52.037 0.067 0.000 0.643 162 A CB -0.312 18.736 19.000 0.081 0.000 0.806 162 A HN 0.083 nan 8.150 nan 0.000 0.451 163 R N -1.700 118.830 120.500 0.050 0.000 2.334 163 R HA 0.243 4.584 4.340 0.001 0.000 0.220 163 R C 1.179 177.493 176.300 0.024 0.000 0.917 163 R CA 0.545 56.662 56.100 0.027 0.000 1.073 163 R CB 0.096 30.398 30.300 0.004 0.000 1.056 163 R HN 0.655 nan 8.270 nan 0.000 0.506 164 G N 0.188 109.010 108.800 0.036 0.000 2.231 164 G HA2 -0.246 3.715 3.960 0.001 0.000 0.206 164 G HA3 -0.246 3.715 3.960 0.001 0.000 0.206 164 G C 0.247 175.182 174.900 0.058 0.000 0.996 164 G CA -0.209 44.918 45.100 0.045 0.000 0.645 164 G HN 0.444 nan 8.290 nan 0.000 0.498 165 A N 0.802 123.645 122.820 0.039 0.000 2.462 165 A HA 0.566 4.886 4.320 0.001 0.000 0.243 165 A C 0.409 178.001 177.584 0.015 0.000 1.076 165 A CA 0.461 52.510 52.037 0.020 0.000 0.773 165 A CB 0.384 19.380 19.000 -0.006 0.000 1.010 165 A HN 0.179 nan 8.150 nan 0.000 0.493 166 K N 1.699 122.087 120.400 -0.019 0.000 2.206 166 K HA 0.513 4.834 4.320 0.001 0.000 0.264 166 K C -1.158 175.359 176.600 -0.137 0.000 0.967 166 K CA -0.487 55.775 56.287 -0.040 0.000 0.844 166 K CB 1.789 34.301 32.500 0.020 0.000 1.099 166 K HN 0.349 nan 8.250 nan 0.000 0.441 167 V N 4.114 123.971 119.914 -0.096 0.000 2.378 167 V HA 0.251 4.371 4.120 0.001 0.000 0.288 167 V C -0.589 175.431 176.094 -0.123 0.000 1.016 167 V CA -1.018 61.212 62.300 -0.118 0.000 0.840 167 V CB 1.467 33.251 31.823 -0.065 0.000 0.994 167 V HN 0.496 nan 8.190 nan 0.000 0.431 168 L N 6.743 127.858 121.223 -0.181 0.000 2.255 168 L HA 0.620 4.961 4.340 0.001 0.000 0.289 168 L C 0.667 177.447 176.870 -0.149 0.000 1.046 168 L CA 0.462 55.205 54.840 -0.162 0.000 0.816 168 L CB 1.226 43.134 42.059 -0.251 0.000 1.197 168 L HN 0.875 nan 8.230 nan 0.000 0.427 169 T N 0.280 114.761 114.554 -0.122 0.000 2.881 169 T HA 0.330 4.681 4.350 0.001 0.000 0.278 169 T C 0.407 175.006 174.700 -0.169 0.000 0.982 169 T CA -0.337 61.636 62.100 -0.212 0.000 0.989 169 T CB 0.520 69.224 68.868 -0.273 0.000 1.058 169 T HN 0.637 nan 8.240 nan 0.000 0.529 170 H N -1.320 117.673 119.070 -0.128 0.000 2.690 170 H HA -0.126 4.430 4.556 0.001 0.000 0.309 170 H C -0.441 174.767 175.328 -0.200 0.000 1.138 170 H CA 1.170 57.109 56.048 -0.182 0.000 1.142 170 H CB -2.401 27.309 29.762 -0.086 0.000 1.410 170 H HN 0.716 nan 8.280 nan 0.000 0.409 171 T N 0.924 115.375 114.554 -0.171 0.000 2.892 171 T HA 0.306 4.656 4.350 0.001 0.000 0.311 171 T C 0.551 175.117 174.700 -0.224 0.000 1.033 171 T CA -0.731 61.280 62.100 -0.149 0.000 0.991 171 T CB 1.726 70.534 68.868 -0.099 0.000 0.981 171 T HN 0.287 nan 8.240 nan 0.000 0.457 172 R N 3.378 123.735 120.500 -0.238 0.000 2.216 172 R HA 0.477 4.818 4.340 0.001 0.000 0.332 172 R C -0.449 175.732 176.300 -0.199 0.000 1.056 172 R CA -0.398 55.538 56.100 -0.274 0.000 0.901 172 R CB 0.358 30.479 30.300 -0.300 0.000 1.039 172 R HN 0.387 nan 8.270 nan 0.000 0.456 173 V N 5.472 125.268 119.914 -0.198 0.000 2.521 173 V HA 0.005 4.126 4.120 0.001 0.000 0.286 173 V C 0.777 176.713 176.094 -0.264 0.000 1.034 173 V CA 0.502 62.669 62.300 -0.222 0.000 1.045 173 V CB 1.313 33.002 31.823 -0.224 0.000 0.974 173 V HN 0.940 nan 8.190 nan 0.000 0.480 174 E N 2.087 122.122 120.200 -0.275 0.000 2.413 174 E HA 0.167 4.517 4.350 0.001 0.000 0.203 174 E C -0.120 176.300 176.600 -0.300 0.000 0.957 174 E CA 0.072 56.338 56.400 -0.224 0.000 0.950 174 E CB 0.705 30.323 29.700 -0.136 0.000 0.957 174 E HN 0.736 nan 8.360 nan 0.000 0.497 175 D N -1.145 118.976 120.400 -0.464 0.000 2.599 175 D HA 0.328 4.968 4.640 0.001 0.000 0.252 175 D C -1.754 174.148 176.300 -0.662 0.000 1.232 175 D CA -0.641 53.094 54.000 -0.441 0.000 0.819 175 D CB 1.372 42.072 40.800 -0.167 0.000 1.401 175 D HN -0.218 nan 8.370 nan 0.000 0.429 176 F N 0.631 120.583 119.950 0.004 0.000 2.551 176 F HA 0.363 4.891 4.527 0.001 0.000 0.316 176 F C -0.131 175.651 175.800 -0.031 0.000 1.089 176 F CA -0.881 57.112 58.000 -0.012 0.000 0.915 176 F CB 1.900 40.891 39.000 -0.015 0.000 1.186 176 F HN -0.031 nan 8.300 nan 0.000 0.456 177 D N 3.336 123.819 120.400 0.138 0.000 2.446 177 D HA 0.356 4.997 4.640 0.001 0.000 0.251 177 D C -1.086 175.212 176.300 -0.002 0.000 1.137 177 D CA -0.216 53.813 54.000 0.048 0.000 0.890 177 D CB 0.589 41.406 40.800 0.030 0.000 1.071 177 D HN 0.196 nan 8.370 nan 0.000 0.528 178 I N 2.089 122.600 120.570 -0.098 0.000 2.392 178 I HA 0.408 4.578 4.170 0.001 0.000 0.295 178 I C 0.508 176.521 176.117 -0.175 0.000 0.985 178 I CA -0.613 60.547 61.300 -0.234 0.000 1.221 178 I CB 1.160 38.769 38.000 -0.652 0.000 1.366 178 I HN 0.206 nan 8.210 nan 0.000 0.467 179 S N 6.783 122.423 115.700 -0.100 0.000 2.671 179 S HA 0.523 4.993 4.470 0.001 0.000 0.299 179 S C -1.811 172.794 174.600 0.008 0.000 1.116 179 S CA -1.013 57.173 58.200 -0.023 0.000 0.912 179 S CB 2.135 65.335 63.200 0.001 0.000 1.130 179 S HN 0.476 nan 8.310 nan 0.000 0.501 180 P HA -0.079 nan 4.420 nan 0.000 0.222 180 P C 0.163 177.485 177.300 0.037 0.000 1.147 180 P CA 1.297 64.427 63.100 0.051 0.000 0.790 180 P CB -0.033 31.692 31.700 0.042 0.000 0.780 181 D N -1.360 119.058 120.400 0.030 0.000 2.540 181 D HA 0.091 4.731 4.640 0.001 0.000 0.229 181 D C 0.139 176.468 176.300 0.048 0.000 1.250 181 D CA -0.196 53.825 54.000 0.034 0.000 0.817 181 D CB 0.323 41.138 40.800 0.025 0.000 1.060 181 D HN 0.185 nan 8.370 nan 0.000 0.508 182 S N -0.736 114.989 115.700 0.043 0.000 2.615 182 S HA 0.567 5.038 4.470 0.001 0.000 0.268 182 S C -1.038 173.583 174.600 0.034 0.000 1.146 182 S CA -0.494 57.748 58.200 0.069 0.000 0.818 182 S CB 1.650 64.912 63.200 0.104 0.000 1.111 182 S HN 0.465 nan 8.310 nan 0.000 0.465 183 V N -1.277 118.667 119.914 0.051 0.000 2.962 183 V HA 0.950 5.071 4.120 0.001 0.000 0.313 183 V C -0.854 175.284 176.094 0.073 0.000 1.099 183 V CA -0.710 61.609 62.300 0.031 0.000 0.971 183 V CB 1.568 33.401 31.823 0.015 0.000 1.028 183 V HN 1.308 nan 8.190 nan 0.000 0.430 184 K N 2.883 123.333 120.400 0.082 0.000 2.508 184 K HA 0.817 5.138 4.320 0.001 0.000 0.260 184 K C -1.581 175.086 176.600 0.111 0.000 0.949 184 K CA -0.816 55.528 56.287 0.096 0.000 0.834 184 K CB 2.615 35.153 32.500 0.064 0.000 1.365 184 K HN 1.071 nan 8.250 nan 0.000 0.437 185 I N -1.072 119.558 120.570 0.100 0.000 2.865 185 I HA 0.560 4.731 4.170 0.001 0.000 0.302 185 I C -1.087 175.046 176.117 0.027 0.000 1.140 185 I CA -0.811 60.518 61.300 0.049 0.000 1.021 185 I CB 2.365 40.412 38.000 0.079 0.000 1.233 185 I HN 0.392 nan 8.210 nan 0.000 0.427 186 E N 3.001 123.180 120.200 -0.035 0.000 2.183 186 E HA 0.569 4.919 4.350 0.001 0.000 0.271 186 E C -0.872 175.713 176.600 -0.024 0.000 0.919 186 E CA -0.343 56.030 56.400 -0.045 0.000 0.781 186 E CB 2.460 32.122 29.700 -0.064 0.000 1.140 186 E HN 0.844 nan 8.360 nan 0.000 0.402 187 T N -2.372 112.178 114.554 -0.006 0.000 2.900 187 T HA 0.535 4.886 4.350 0.001 0.000 0.303 187 T C 0.935 175.637 174.700 0.003 0.000 1.142 187 T CA -0.232 61.889 62.100 0.034 0.000 1.007 187 T CB 1.679 70.662 68.868 0.192 0.000 1.156 187 T HN 0.261 nan 8.240 nan 0.000 0.490 188 A N 1.725 124.547 122.820 0.002 0.000 1.958 188 A HA -0.123 4.198 4.320 0.001 0.000 0.221 188 A C 1.620 179.206 177.584 0.003 0.000 1.178 188 A CA 1.796 53.830 52.037 -0.006 0.000 0.642 188 A CB -1.073 17.922 19.000 -0.007 0.000 0.816 188 A HN 0.917 nan 8.150 nan 0.000 0.453 189 N N -0.727 117.997 118.700 0.039 0.000 2.320 189 N HA 0.406 5.147 4.740 0.001 0.000 0.237 189 N C 0.126 175.639 175.510 0.006 0.000 1.129 189 N CA 0.293 53.371 53.050 0.047 0.000 0.854 189 N CB 0.474 39.016 38.487 0.092 0.000 1.083 189 N HN 0.600 nan 8.380 nan 0.000 0.504 190 G N 0.599 109.334 108.800 -0.108 0.000 2.402 190 G HA2 -0.121 3.840 3.960 0.001 0.000 0.666 190 G HA3 -0.121 3.840 3.960 0.001 0.000 0.666 190 G C -0.682 173.836 174.900 -0.637 0.000 1.402 190 G CA -0.976 43.924 45.100 -0.333 0.000 0.920 190 G HN 0.092 nan 8.290 nan 0.000 0.651 191 S N -0.014 115.371 115.700 -0.525 0.000 2.562 191 S HA 0.789 5.259 4.470 0.001 0.000 0.275 191 S C -0.632 173.601 174.600 -0.611 0.000 1.281 191 S CA -0.457 57.493 58.200 -0.417 0.000 1.045 191 S CB 1.163 64.254 63.200 -0.181 0.000 0.962 191 S HN 0.840 nan 8.310 nan 0.000 0.503 192 Y N 0.682 121.015 120.300 0.055 0.000 2.409 192 Y HA 0.605 5.155 4.550 0.001 0.000 0.343 192 Y C 0.750 176.705 175.900 0.091 0.000 0.973 192 Y CA -0.729 57.433 58.100 0.103 0.000 1.064 192 Y CB 2.272 40.783 38.460 0.084 0.000 1.207 192 Y HN 0.942 nan 8.280 nan 0.000 0.452 193 T N -0.350 114.357 114.554 0.255 0.000 2.916 193 T HA 1.006 5.357 4.350 0.001 0.000 0.292 193 T C -0.568 174.121 174.700 -0.018 0.000 1.055 193 T CA -0.593 61.607 62.100 0.167 0.000 1.009 193 T CB 2.131 71.145 68.868 0.244 0.000 1.118 193 T HN 1.023 nan 8.240 nan 0.000 0.497 194 A N 0.888 123.664 122.820 -0.073 0.000 2.536 194 A HA 0.669 4.990 4.320 0.001 0.000 0.293 194 A C -0.256 177.329 177.584 0.003 0.000 1.119 194 A CA -0.631 51.247 52.037 -0.265 0.000 0.654 194 A CB 0.552 19.500 19.000 -0.086 0.000 1.291 194 A HN 0.682 nan 8.150 nan 0.000 0.439 195 D N 0.206 120.626 120.400 0.033 0.000 2.240 195 D HA 0.141 4.782 4.640 0.001 0.000 0.206 195 D C 0.031 176.358 176.300 0.044 0.000 0.963 195 D CA 1.275 55.331 54.000 0.095 0.000 0.863 195 D CB 0.281 41.146 40.800 0.108 0.000 0.973 195 D HN 0.323 nan 8.370 nan 0.000 0.501 196 K N 0.270 120.681 120.400 0.019 0.000 2.435 196 K HA 0.529 4.849 4.320 0.001 0.000 0.251 196 K C -1.054 175.540 176.600 -0.010 0.000 0.954 196 K CA -0.955 55.335 56.287 0.005 0.000 0.820 196 K CB 2.926 35.428 32.500 0.003 0.000 1.292 196 K HN -0.078 nan 8.250 nan 0.000 0.436 197 L N 2.072 123.284 121.223 -0.018 0.000 2.410 197 L HA 0.563 4.904 4.340 0.001 0.000 0.270 197 L C -1.342 175.505 176.870 -0.039 0.000 0.983 197 L CA -0.436 54.386 54.840 -0.030 0.000 0.822 197 L CB 1.356 43.389 42.059 -0.044 0.000 1.285 197 L HN 0.582 nan 8.230 nan 0.000 0.409 198 I N 5.510 126.057 120.570 -0.039 0.000 2.378 198 I HA 0.456 4.627 4.170 0.001 0.000 0.291 198 I C -0.872 175.226 176.117 -0.031 0.000 0.992 198 I CA -0.921 60.358 61.300 -0.035 0.000 1.154 198 I CB 1.971 39.948 38.000 -0.038 0.000 1.315 198 I HN 0.274 nan 8.210 nan 0.000 0.448 199 V N 5.189 125.082 119.914 -0.034 0.000 2.357 199 V HA 0.369 4.489 4.120 0.001 0.000 0.284 199 V C -0.000 176.116 176.094 0.037 0.000 1.018 199 V CA -0.359 61.930 62.300 -0.018 0.000 0.841 199 V CB 1.290 33.053 31.823 -0.101 0.000 0.991 199 V HN 0.871 nan 8.190 nan 0.000 0.437 200 S N 3.784 119.529 115.700 0.074 0.000 2.440 200 S HA 0.428 4.899 4.470 0.001 0.000 0.142 200 S C -0.083 174.611 174.600 0.156 0.000 1.578 200 S CA -0.599 57.670 58.200 0.115 0.000 1.260 200 S CB 0.358 63.603 63.200 0.074 0.000 1.407 200 S HN 0.573 nan 8.310 nan 0.000 0.392 201 M N 2.067 121.786 119.600 0.198 0.000 2.453 201 M HA 0.307 4.788 4.480 0.001 0.000 0.239 201 M C 1.558 178.094 176.300 0.394 0.000 1.151 201 M CA 0.384 55.843 55.300 0.265 0.000 0.989 201 M CB -0.284 32.479 32.600 0.271 0.000 1.548 201 M HN 0.900 nan 8.290 nan 0.000 0.479 202 G N 1.668 110.668 108.800 0.332 0.000 2.622 202 G HA2 -0.424 3.537 3.960 0.001 0.000 0.307 202 G HA3 -0.424 3.537 3.960 0.001 0.000 0.307 202 G C 0.915 175.992 174.900 0.294 0.000 1.226 202 G CA 0.569 45.875 45.100 0.343 0.000 0.997 202 G HN 0.503 nan 8.290 nan 0.000 0.551 203 A N -1.350 121.617 122.820 0.245 0.000 2.024 203 A HA 0.019 4.340 4.320 0.001 0.000 0.220 203 A C 2.077 179.631 177.584 -0.050 0.000 1.164 203 A CA 2.125 54.159 52.037 -0.006 0.000 0.643 203 A CB -0.498 18.338 19.000 -0.272 0.000 0.806 203 A HN 0.710 nan 8.150 nan 0.000 0.451 204 W N 0.069 121.442 121.300 0.121 0.000 2.937 204 W HA 0.001 4.662 4.660 0.001 0.000 0.245 204 W C 1.481 178.060 176.519 0.099 0.000 1.306 204 W CA 0.467 57.875 57.345 0.105 0.000 1.470 204 W CB -0.633 28.893 29.460 0.111 0.000 1.132 204 W HN 0.590 nan 8.180 nan 0.000 0.675 205 N N 0.486 119.351 118.700 0.275 0.000 2.223 205 N HA -0.168 4.573 4.740 0.001 0.000 0.185 205 N C 1.958 177.545 175.510 0.128 0.000 1.016 205 N CA 1.815 54.978 53.050 0.188 0.000 0.863 205 N CB -0.172 38.400 38.487 0.141 0.000 0.983 205 N HN -0.083 nan 8.380 nan 0.000 0.429 206 S N 0.234 115.987 115.700 0.089 0.000 2.507 206 S HA -0.016 4.454 4.470 0.001 0.000 0.235 206 S C 1.312 175.943 174.600 0.052 0.000 0.988 206 S CA 0.787 59.013 58.200 0.044 0.000 0.944 206 S CB 0.060 63.257 63.200 -0.006 0.000 0.762 206 S HN 0.288 nan 8.310 nan 0.000 0.526 207 K N -0.630 119.829 120.400 0.098 0.000 2.474 207 K HA 0.361 4.682 4.320 0.001 0.000 0.204 207 K C 0.488 177.176 176.600 0.146 0.000 1.220 207 K CA 0.003 56.356 56.287 0.109 0.000 0.966 207 K CB 0.244 32.818 32.500 0.123 0.000 1.049 207 K HN 0.192 nan 8.250 nan 0.000 0.554 208 L N 0.678 122.016 121.223 0.192 0.000 2.731 208 L HA 0.200 4.541 4.340 0.001 0.000 0.240 208 L C 1.474 178.497 176.870 0.256 0.000 1.120 208 L CA 0.576 55.554 54.840 0.231 0.000 0.913 208 L CB 0.142 42.371 42.059 0.283 0.000 1.213 208 L HN 0.028 nan 8.230 nan 0.000 0.515 209 L N -0.472 120.855 121.223 0.174 0.000 2.362 209 L HA -0.117 4.224 4.340 0.001 0.000 0.219 209 L C 2.436 179.380 176.870 0.124 0.000 1.134 209 L CA 1.130 56.044 54.840 0.122 0.000 0.807 209 L CB -0.477 41.617 42.059 0.059 0.000 0.927 209 L HN 0.428 nan 8.230 nan 0.000 0.447 210 S N -0.991 114.784 115.700 0.125 0.000 2.447 210 S HA -0.118 4.353 4.470 0.001 0.000 0.233 210 S C 1.785 176.472 174.600 0.146 0.000 1.006 210 S CA 0.539 58.805 58.200 0.111 0.000 0.957 210 S CB -0.184 63.069 63.200 0.089 0.000 0.773 210 S HN 0.278 nan 8.310 nan 0.000 0.507 211 K N 0.950 121.472 120.400 0.203 0.000 2.504 211 K HA 0.257 4.578 4.320 0.001 0.000 0.195 211 K C 0.913 177.691 176.600 0.297 0.000 1.036 211 K CA 0.374 56.814 56.287 0.254 0.000 0.984 211 K CB -0.284 32.413 32.500 0.328 0.000 0.788 211 K HN 0.481 nan 8.250 nan 0.000 0.488 212 L N 0.341 121.705 121.223 0.236 0.000 3.014 212 L HA 0.169 4.510 4.340 0.001 0.000 0.263 212 L C 0.298 177.354 176.870 0.311 0.000 1.207 212 L CA -0.150 54.827 54.840 0.229 0.000 1.017 212 L CB -0.272 41.876 42.059 0.148 0.000 1.360 212 L HN 0.297 nan 8.230 nan 0.000 0.560 213 N N 0.964 119.787 118.700 0.205 0.000 2.741 213 N HA -0.190 4.550 4.740 0.001 0.000 0.250 213 N C -0.557 175.026 175.510 0.123 0.000 1.115 213 N CA 0.086 53.235 53.050 0.165 0.000 0.724 213 N CB -0.502 38.098 38.487 0.188 0.000 1.090 213 N HN 0.295 nan 8.380 nan 0.000 0.558 214 L N 0.715 121.988 121.223 0.083 0.000 2.322 214 L HA 0.367 4.708 4.340 0.001 0.000 0.281 214 L C -0.198 176.681 176.870 0.015 0.000 1.014 214 L CA -0.658 54.183 54.840 0.002 0.000 0.815 214 L CB 1.621 43.634 42.059 -0.077 0.000 1.247 214 L HN 0.025 nan 8.230 nan 0.000 0.421 215 D N 4.698 125.100 120.400 0.004 0.000 2.434 215 D HA 0.413 5.053 4.640 0.001 0.000 0.275 215 D C -0.796 175.504 176.300 0.000 0.000 1.172 215 D CA -0.134 53.872 54.000 0.011 0.000 0.916 215 D CB 0.408 41.217 40.800 0.015 0.000 1.041 215 D HN 0.253 nan 8.370 nan 0.000 0.501 216 I N 2.941 123.510 120.570 -0.001 0.000 2.406 216 I HA 0.331 4.501 4.170 0.001 0.000 0.290 216 I C -2.071 174.049 176.117 0.006 0.000 0.999 216 I CA -2.321 58.977 61.300 -0.004 0.000 1.124 216 I CB 2.055 40.045 38.000 -0.016 0.000 1.289 216 I HN 0.046 nan 8.210 nan 0.000 0.441 217 P HA 0.218 nan 4.420 nan 0.000 0.265 217 P C -1.117 176.195 177.300 0.019 0.000 1.222 217 P CA 0.292 63.400 63.100 0.013 0.000 0.767 217 P CB 0.257 31.967 31.700 0.016 0.000 0.801 218 L N 3.336 124.569 121.223 0.016 0.000 2.441 218 L HA 0.377 4.718 4.340 0.001 0.000 0.270 218 L C -0.249 176.624 176.870 0.007 0.000 0.973 218 L CA -0.755 54.100 54.840 0.025 0.000 0.842 218 L CB 2.263 44.336 42.059 0.024 0.000 1.239 218 L HN 0.189 nan 8.230 nan 0.000 0.406 219 Q N 5.410 125.227 119.800 0.028 0.000 2.348 219 Q HA 0.513 4.854 4.340 0.001 0.000 0.265 219 Q C -2.663 173.285 176.000 -0.087 0.000 0.998 219 Q CA -1.748 54.010 55.803 -0.076 0.000 0.831 219 Q CB 2.154 30.826 28.738 -0.110 0.000 1.251 219 Q HN 0.164 nan 8.270 nan 0.000 0.456 220 P HA 0.220 nan 4.420 nan 0.000 0.284 220 P C -1.453 175.668 177.300 -0.298 0.000 1.253 220 P CA -0.061 62.962 63.100 -0.129 0.000 0.800 220 P CB 0.533 32.125 31.700 -0.180 0.000 0.961 221 Y N 0.456 120.693 120.300 -0.104 0.000 2.462 221 Y HA 0.437 4.987 4.550 0.001 0.000 0.346 221 Y C 0.835 176.573 175.900 -0.270 0.000 0.976 221 Y CA -0.940 57.039 58.100 -0.203 0.000 1.044 221 Y CB 2.160 40.485 38.460 -0.224 0.000 1.230 221 Y HN 0.170 nan 8.280 nan 0.000 0.455 222 R N 3.260 123.658 120.500 -0.169 0.000 2.248 222 R HA 0.265 4.605 4.340 0.001 0.000 0.328 222 R C -1.199 174.918 176.300 -0.305 0.000 1.067 222 R CA -0.275 55.702 56.100 -0.205 0.000 0.924 222 R CB 0.398 30.574 30.300 -0.207 0.000 1.013 222 R HN 0.610 nan 8.270 nan 0.000 0.454 223 Q N 4.446 124.064 119.800 -0.304 0.000 2.325 223 Q HA 0.243 4.583 4.340 0.001 0.000 0.270 223 Q C -0.392 175.531 176.000 -0.128 0.000 1.020 223 Q CA -0.700 54.882 55.803 -0.369 0.000 0.785 223 Q CB 2.052 30.306 28.738 -0.807 0.000 1.259 223 Q HN 0.590 nan 8.270 nan 0.000 0.452 224 V N -0.154 119.746 119.914 -0.024 0.000 2.966 224 V HA 0.925 5.046 4.120 0.001 0.000 0.317 224 V C 0.120 176.324 176.094 0.183 0.000 1.070 224 V CA -0.743 61.647 62.300 0.151 0.000 1.008 224 V CB 1.795 33.767 31.823 0.249 0.000 1.070 224 V HN 0.502 nan 8.190 nan 0.000 0.457 225 V N -1.199 118.845 119.914 0.217 0.000 3.147 225 V HA 1.049 5.170 4.120 0.001 0.000 0.306 225 V C -0.034 176.040 176.094 -0.033 0.000 1.209 225 V CA 0.030 62.371 62.300 0.068 0.000 1.023 225 V CB 1.209 33.005 31.823 -0.045 0.000 1.059 225 V HN 1.595 nan 8.190 nan 0.000 0.435 226 G N 0.847 109.558 108.800 -0.148 0.000 2.620 226 G HA2 0.740 4.700 3.960 0.001 0.000 0.301 226 G HA3 0.740 4.700 3.960 0.001 0.000 0.301 226 G C -1.842 172.707 174.900 -0.584 0.000 1.347 226 G CA -0.687 44.129 45.100 -0.472 0.000 0.971 226 G HN 0.617 nan 8.290 nan 0.000 0.488 227 F N 0.697 120.255 119.950 -0.654 0.000 2.411 227 F HA 0.610 5.137 4.527 0.001 0.000 0.352 227 F C -0.414 175.029 175.800 -0.594 0.000 1.123 227 F CA -0.490 57.277 58.000 -0.389 0.000 1.044 227 F CB 1.781 40.629 39.000 -0.253 0.000 1.135 227 F HN 0.209 nan 8.300 nan 0.000 0.461 228 F N 0.959 120.939 119.950 0.049 0.000 2.508 228 F HA 0.349 4.876 4.527 0.001 0.000 0.325 228 F C 0.172 175.962 175.800 -0.016 0.000 1.090 228 F CA -1.279 56.720 58.000 -0.001 0.000 0.945 228 F CB 1.437 40.408 39.000 -0.047 0.000 1.156 228 F HN 0.297 nan 8.300 nan 0.000 0.463 229 E N 1.801 122.093 120.200 0.153 0.000 2.415 229 E HA 0.266 4.617 4.350 0.001 0.000 0.260 229 E C -0.979 175.648 176.600 0.045 0.000 1.016 229 E CA 0.332 56.779 56.400 0.079 0.000 0.924 229 E CB 0.379 30.114 29.700 0.059 0.000 0.961 229 E HN 0.574 nan 8.360 nan 0.000 0.459 230 S N 3.155 118.864 115.700 0.016 0.000 2.671 230 S HA 0.246 4.717 4.470 0.001 0.000 0.299 230 S C -1.017 173.619 174.600 0.061 0.000 1.116 230 S CA -0.996 57.179 58.200 -0.041 0.000 0.912 230 S CB 1.114 64.203 63.200 -0.185 0.000 1.130 230 S HN 0.619 nan 8.310 nan 0.000 0.501 231 D N 1.465 121.958 120.400 0.155 0.000 2.367 231 D HA 0.086 4.726 4.640 0.001 0.000 0.255 231 D C 0.881 177.288 176.300 0.178 0.000 1.300 231 D CA 0.011 54.112 54.000 0.168 0.000 0.959 231 D CB 0.338 41.252 40.800 0.190 0.000 1.064 231 D HN 0.341 nan 8.370 nan 0.000 0.509 232 E N 1.666 121.927 120.200 0.102 0.000 2.267 232 E HA -0.162 4.189 4.350 0.001 0.000 0.197 232 E C 1.690 178.320 176.600 0.051 0.000 0.998 232 E CA 0.763 57.211 56.400 0.080 0.000 0.830 232 E CB -0.123 29.615 29.700 0.063 0.000 0.751 232 E HN 0.603 nan 8.360 nan 0.000 0.491 233 S N -0.150 115.569 115.700 0.033 0.000 2.555 233 S HA -0.006 4.464 4.470 0.001 0.000 0.230 233 S C 1.551 176.133 174.600 -0.030 0.000 0.978 233 S CA 0.622 58.827 58.200 0.009 0.000 0.934 233 S CB 0.143 63.346 63.200 0.005 0.000 0.766 233 S HN 0.158 nan 8.310 nan 0.000 0.533 234 K N -0.862 119.482 120.400 -0.093 0.000 2.424 234 K HA 0.241 4.561 4.320 0.001 0.000 0.200 234 K C 0.496 176.845 176.600 -0.418 0.000 1.279 234 K CA 0.312 56.425 56.287 -0.289 0.000 0.918 234 K CB 0.138 32.294 32.500 -0.574 0.000 1.287 234 K HN 0.396 nan 8.250 nan 0.000 0.502 235 Y N 1.185 121.364 120.300 -0.201 0.000 2.457 235 Y HA 0.233 4.783 4.550 0.001 0.000 0.263 235 Y C 0.885 176.693 175.900 -0.154 0.000 1.164 235 Y CA -0.373 57.441 58.100 -0.477 0.000 1.274 235 Y CB 0.751 38.837 38.460 -0.623 0.000 1.097 235 Y HN -0.123 nan 8.280 nan 0.000 0.523 236 S N 0.764 116.512 115.700 0.081 0.000 2.580 236 S HA -0.010 4.460 4.470 0.001 0.000 0.274 236 S C 1.347 176.012 174.600 0.107 0.000 1.329 236 S CA -0.368 57.877 58.200 0.075 0.000 1.036 236 S CB 0.631 63.878 63.200 0.078 0.000 0.919 236 S HN 0.540 nan 8.310 nan 0.000 0.515 237 N N 2.781 121.500 118.700 0.031 0.000 2.289 237 N HA -0.121 4.619 4.740 0.001 0.000 0.184 237 N C 0.835 176.434 175.510 0.148 0.000 1.016 237 N CA 1.801 54.896 53.050 0.076 0.000 0.872 237 N CB -0.152 38.378 38.487 0.070 0.000 0.973 237 N HN 0.620 nan 8.380 nan 0.000 0.433 238 D N -0.192 120.288 120.400 0.133 0.000 2.218 238 D HA -0.116 4.524 4.640 0.001 0.000 0.204 238 D C 0.940 177.307 176.300 0.113 0.000 0.976 238 D CA 0.679 54.753 54.000 0.123 0.000 0.853 238 D CB -0.047 40.816 40.800 0.104 0.000 0.939 238 D HN 0.377 nan 8.370 nan 0.000 0.481 239 I N 0.831 121.473 120.570 0.119 0.000 3.884 239 I HA 0.001 4.171 4.170 0.001 0.000 0.330 239 I C -0.661 175.548 176.117 0.154 0.000 1.451 239 I CA 0.008 61.375 61.300 0.112 0.000 1.165 239 I CB -0.296 37.756 38.000 0.087 0.000 1.097 239 I HN -0.219 nan 8.210 nan 0.000 0.404 240 D N 0.285 120.790 120.400 0.176 0.000 2.870 240 D HA -0.309 4.332 4.640 0.001 0.000 0.228 240 D C 0.075 176.534 176.300 0.265 0.000 1.147 240 D CA 0.711 54.838 54.000 0.211 0.000 0.757 240 D CB -1.826 39.084 40.800 0.185 0.000 1.091 240 D HN 0.341 nan 8.370 nan 0.000 0.429 241 F N 1.434 121.461 119.950 0.127 0.000 2.495 241 F HA 0.304 4.832 4.527 0.001 0.000 0.365 241 F C -1.673 174.162 175.800 0.059 0.000 1.090 241 F CA -1.261 56.795 58.000 0.093 0.000 1.235 241 F CB 0.864 39.904 39.000 0.067 0.000 1.119 241 F HN -0.156 nan 8.300 nan 0.000 0.562 242 P HA 0.272 nan 4.420 nan 0.000 0.280 242 P C -0.508 176.766 177.300 -0.044 0.000 1.272 242 P CA -0.379 62.595 63.100 -0.211 0.000 0.819 242 P CB 1.109 32.626 31.700 -0.305 0.000 1.122 243 G N -0.001 108.811 108.800 0.020 0.000 2.599 243 G HA2 0.568 4.529 3.960 0.001 0.000 0.264 243 G HA3 0.568 4.529 3.960 0.001 0.000 0.264 243 G C -0.949 173.932 174.900 -0.032 0.000 1.200 243 G CA -0.473 44.572 45.100 -0.091 0.000 0.896 243 G HN 0.588 nan 8.290 nan 0.000 0.536 244 F N -2.205 117.581 119.950 -0.274 0.000 2.719 244 F HA 0.716 5.244 4.527 0.001 0.000 0.309 244 F C -0.920 174.753 175.800 -0.210 0.000 1.138 244 F CA -1.671 56.188 58.000 -0.235 0.000 0.943 244 F CB 2.063 40.920 39.000 -0.240 0.000 1.304 244 F HN 0.598 nan 8.300 nan 0.000 0.445 245 M N 4.277 123.882 119.600 0.008 0.000 2.206 245 M HA 0.683 5.164 4.480 0.001 0.000 0.272 245 M C -2.044 174.251 176.300 -0.008 0.000 1.012 245 M CA -0.589 54.690 55.300 -0.035 0.000 0.986 245 M CB 1.812 34.380 32.600 -0.054 0.000 1.740 245 M HN 1.011 nan 8.290 nan 0.000 0.472 246 V N 0.949 120.805 119.914 -0.097 0.000 3.102 246 V HA 0.758 4.879 4.120 0.001 0.000 0.312 246 V C -1.318 174.751 176.094 -0.041 0.000 1.135 246 V CA -0.644 61.526 62.300 -0.217 0.000 1.022 246 V CB 2.100 33.415 31.823 -0.847 0.000 1.056 246 V HN 0.933 nan 8.190 nan 0.000 0.436 247 E N 1.191 121.423 120.200 0.053 0.000 2.199 247 E HA 0.689 5.040 4.350 0.001 0.000 0.265 247 E C -0.895 175.813 176.600 0.179 0.000 0.882 247 E CA -0.721 55.744 56.400 0.108 0.000 0.759 247 E CB 2.109 31.864 29.700 0.091 0.000 1.148 247 E HN 1.070 nan 8.360 nan 0.000 0.412 248 V N 1.357 121.428 119.914 0.263 0.000 3.166 248 V HA 0.556 4.677 4.120 0.001 0.000 0.317 248 V C -2.175 174.081 176.094 0.269 0.000 1.136 248 V CA -1.904 60.586 62.300 0.317 0.000 1.035 248 V CB 1.106 33.159 31.823 0.384 0.000 1.110 248 V HN 0.583 nan 8.190 nan 0.000 0.450 249 P HA -0.108 nan 4.420 nan 0.000 0.217 249 P C 0.851 178.266 177.300 0.191 0.000 1.151 249 P CA 1.649 64.867 63.100 0.196 0.000 0.849 249 P CB 0.002 31.816 31.700 0.189 0.000 0.787 250 N N -0.912 117.938 118.700 0.250 0.000 2.314 250 N HA 0.209 4.950 4.740 0.001 0.000 0.200 250 N C 0.939 176.641 175.510 0.321 0.000 1.135 250 N CA 0.802 54.002 53.050 0.249 0.000 0.835 250 N CB 0.737 39.363 38.487 0.233 0.000 0.989 250 N HN 0.169 nan 8.380 nan 0.000 0.478 251 G N 0.171 109.148 108.800 0.296 0.000 2.346 251 G HA2 0.047 4.007 3.960 0.001 0.000 0.294 251 G HA3 0.047 4.007 3.960 0.001 0.000 0.294 251 G C -1.599 173.403 174.900 0.169 0.000 1.294 251 G CA -0.937 44.301 45.100 0.231 0.000 0.962 251 G HN 0.035 nan 8.290 nan 0.000 0.508 252 I N 0.670 121.220 120.570 -0.034 0.000 2.377 252 I HA 0.565 4.735 4.170 0.001 0.000 0.293 252 I C -0.638 175.352 176.117 -0.212 0.000 0.987 252 I CA -0.693 60.540 61.300 -0.111 0.000 1.185 252 I CB 1.467 39.297 38.000 -0.285 0.000 1.341 252 I HN 0.481 nan 8.210 nan 0.000 0.455 253 Y N 5.269 125.520 120.300 -0.082 0.000 2.562 253 Y HA 0.581 5.132 4.550 0.001 0.000 0.343 253 Y C -0.627 175.162 175.900 -0.185 0.000 1.025 253 Y CA -0.838 57.134 58.100 -0.214 0.000 1.082 253 Y CB 1.990 39.996 38.460 -0.756 0.000 1.264 253 Y HN 0.434 nan 8.280 nan 0.000 0.478 254 Y N -1.112 119.051 120.300 -0.228 0.000 2.562 254 Y HA 0.982 5.532 4.550 0.001 0.000 0.345 254 Y C -0.541 174.866 175.900 -0.822 0.000 1.045 254 Y CA -1.731 56.053 58.100 -0.527 0.000 1.028 254 Y CB 1.665 39.879 38.460 -0.411 0.000 1.297 254 Y HN 0.734 nan 8.280 nan 0.000 0.463 255 G N 1.062 108.876 108.800 -1.642 0.000 2.649 255 G HA2 0.663 4.623 3.960 0.001 0.000 0.290 255 G HA3 0.663 4.623 3.960 0.001 0.000 0.290 255 G C -2.412 171.752 174.900 -1.227 0.000 1.426 255 G CA -1.151 43.117 45.100 -1.387 0.000 0.794 255 G HN 0.559 nan 8.290 nan 0.000 0.483 256 F N 0.626 120.409 119.950 -0.278 0.000 2.576 256 F HA 0.599 5.126 4.527 0.001 0.000 0.313 256 F C -1.953 173.867 175.800 0.034 0.000 1.078 256 F CA -1.970 55.992 58.000 -0.064 0.000 0.921 256 F CB 2.980 41.977 39.000 -0.005 0.000 1.232 256 F HN 0.231 nan 8.300 nan 0.000 0.459 257 P HA 0.019 nan 4.420 nan 0.000 0.274 257 P C -0.466 176.670 177.300 -0.274 0.000 1.246 257 P CA -0.286 62.870 63.100 0.093 0.000 0.795 257 P CB 1.283 33.048 31.700 0.108 0.000 1.006 258 S N 0.717 116.339 115.700 -0.129 0.000 2.531 258 S HA 0.266 4.737 4.470 0.001 0.000 0.279 258 S C -0.780 173.722 174.600 -0.163 0.000 1.305 258 S CA -0.413 57.745 58.200 -0.070 0.000 1.058 258 S CB -1.113 62.110 63.200 0.038 0.000 0.899 258 S HN 0.203 nan 8.310 nan 0.000 0.493 259 F N 3.076 123.140 119.950 0.189 0.000 2.411 259 F HA 0.488 5.015 4.527 0.001 0.000 0.352 259 F C 1.483 177.350 175.800 0.111 0.000 1.123 259 F CA -0.147 57.953 58.000 0.166 0.000 1.044 259 F CB 1.358 40.485 39.000 0.212 0.000 1.135 259 F HN 0.866 nan 8.300 nan 0.000 0.461 260 G N 2.192 111.145 108.800 0.255 0.000 2.321 260 G HA2 -0.052 3.909 3.960 0.001 0.000 0.287 260 G HA3 -0.052 3.909 3.960 0.001 0.000 0.287 260 G C 1.040 176.007 174.900 0.112 0.000 1.018 260 G CA 0.552 45.742 45.100 0.150 0.000 0.855 260 G HN 1.765 nan 8.290 nan 0.000 0.507 261 G N -2.321 106.547 108.800 0.113 0.000 2.160 261 G HA2 -0.146 3.815 3.960 0.001 0.000 0.251 261 G HA3 -0.146 3.815 3.960 0.001 0.000 0.251 261 G C 1.896 176.846 174.900 0.085 0.000 1.008 261 G CA 1.537 46.688 45.100 0.085 0.000 0.724 261 G HN 2.273 nan 8.290 nan 0.000 0.514 262 C N -0.617 118.758 119.300 0.126 0.000 2.500 262 C HA 0.568 5.029 4.460 0.001 0.000 0.273 262 C C 1.786 176.885 174.990 0.182 0.000 1.428 262 C CA 0.212 59.298 59.018 0.113 0.000 1.766 262 C CB -1.194 26.636 27.740 0.151 0.000 1.817 262 C HN 2.461 nan 8.230 nan 0.000 0.543 263 G N 0.274 109.177 108.800 0.171 0.000 2.663 263 G HA2 0.015 3.975 3.960 0.001 0.000 0.686 263 G HA3 0.015 3.975 3.960 0.001 0.000 0.686 263 G C -0.836 174.164 174.900 0.165 0.000 1.246 263 G CA -0.230 44.964 45.100 0.156 0.000 0.795 263 G HN 1.115 nan 8.290 nan 0.000 0.627 264 L N 0.450 121.718 121.223 0.076 0.000 2.453 264 L HA 0.636 4.976 4.340 0.001 0.000 0.272 264 L C 0.742 177.642 176.870 0.051 0.000 1.182 264 L CA -0.289 54.581 54.840 0.051 0.000 0.858 264 L CB 0.487 42.503 42.059 -0.070 0.000 1.120 264 L HN 0.727 nan 8.230 nan 0.000 0.474 265 K N 5.104 125.477 120.400 -0.045 0.000 2.206 265 K HA 0.542 4.863 4.320 0.001 0.000 0.264 265 K C -1.593 174.967 176.600 -0.068 0.000 0.967 265 K CA -0.776 55.308 56.287 -0.337 0.000 0.844 265 K CB 1.513 33.523 32.500 -0.816 0.000 1.099 265 K HN 0.575 nan 8.250 nan 0.000 0.441 266 L N 2.315 123.498 121.223 -0.067 0.000 2.388 266 L HA 0.748 5.089 4.340 0.001 0.000 0.264 266 L C -1.009 175.714 176.870 -0.245 0.000 0.998 266 L CA -0.092 54.680 54.840 -0.113 0.000 0.817 266 L CB 2.323 44.423 42.059 0.068 0.000 1.338 266 L HN 0.751 nan 8.230 nan 0.000 0.414 267 G N 1.532 109.941 108.800 -0.653 0.000 2.667 267 G HA2 0.425 4.385 3.960 0.001 0.000 0.298 267 G HA3 0.425 4.385 3.960 0.001 0.000 0.298 267 G C -2.401 172.207 174.900 -0.487 0.000 1.377 267 G CA -0.386 44.284 45.100 -0.717 0.000 0.964 267 G HN 0.455 nan 8.290 nan 0.000 0.493 268 Y N 2.635 122.799 120.300 -0.227 0.000 2.353 268 Y HA 0.356 4.907 4.550 0.001 0.000 0.340 268 Y C 1.026 176.879 175.900 -0.078 0.000 0.972 268 Y CA -1.682 56.243 58.100 -0.291 0.000 1.157 268 Y CB 1.436 39.809 38.460 -0.145 0.000 1.157 268 Y HN 0.619 nan 8.280 nan 0.000 0.495 269 N N 2.321 121.041 118.700 0.033 0.000 2.336 269 N HA -0.136 4.604 4.740 0.001 0.000 0.177 269 N C 1.148 176.536 175.510 -0.203 0.000 1.018 269 N CA 1.616 54.707 53.050 0.069 0.000 0.878 269 N CB 0.289 38.821 38.487 0.075 0.000 0.997 269 N HN 0.726 nan 8.380 nan 0.000 0.433 270 T N -2.308 111.980 114.554 -0.444 0.000 3.085 270 T HA 0.068 4.419 4.350 0.001 0.000 0.263 270 T C 0.433 174.858 174.700 -0.459 0.000 1.127 270 T CA 0.099 61.954 62.100 -0.407 0.000 1.103 270 T CB -0.312 68.385 68.868 -0.284 0.000 0.921 270 T HN 0.165 nan 8.240 nan 0.000 0.510 271 F N 0.808 120.205 119.950 -0.921 0.000 2.551 271 F HA 0.713 5.240 4.527 0.001 0.000 0.316 271 F C -0.176 175.345 175.800 -0.465 0.000 1.089 271 F CA -0.686 56.917 58.000 -0.661 0.000 0.915 271 F CB 1.813 40.393 39.000 -0.701 0.000 1.186 271 F HN 0.227 nan 8.300 nan 0.000 0.456 272 G N 3.640 111.518 108.800 -1.536 0.000 2.579 272 G HA2 0.437 4.397 3.960 0.001 0.000 0.292 272 G HA3 0.437 4.397 3.960 0.001 0.000 0.292 272 G C -2.236 172.140 174.900 -0.875 0.000 1.484 272 G CA -0.986 43.418 45.100 -1.160 0.000 0.813 272 G HN 0.600 nan 8.290 nan 0.000 0.515 273 Q N 0.786 120.200 119.800 -0.644 0.000 2.288 273 Q HA 0.391 4.732 4.340 0.001 0.000 0.254 273 Q C 0.141 175.965 176.000 -0.294 0.000 0.932 273 Q CA 0.050 55.604 55.803 -0.415 0.000 0.902 273 Q CB 1.231 29.690 28.738 -0.465 0.000 1.203 273 Q HN 0.407 nan 8.270 nan 0.000 0.415 274 K N 2.630 122.854 120.400 -0.294 0.000 2.379 274 K HA 0.342 4.662 4.320 0.001 0.000 0.284 274 K C -0.271 176.155 176.600 -0.290 0.000 1.044 274 K CA -0.080 55.933 56.287 -0.456 0.000 0.974 274 K CB 0.155 32.427 32.500 -0.380 0.000 0.962 274 K HN 0.537 nan 8.250 nan 0.000 0.474 275 I N -1.941 118.452 120.570 -0.296 0.000 3.467 275 I HA 0.429 4.600 4.170 0.001 0.000 0.314 275 I C -1.147 174.857 176.117 -0.188 0.000 1.177 275 I CA -0.898 60.289 61.300 -0.189 0.000 0.943 275 I CB 1.693 39.603 38.000 -0.149 0.000 1.338 275 I HN 0.354 nan 8.210 nan 0.000 0.482 276 D N 1.809 122.121 120.400 -0.148 0.000 2.391 276 D HA 0.402 5.042 4.640 0.001 0.000 0.245 276 D C -2.080 174.098 176.300 -0.204 0.000 1.069 276 D CA -1.999 51.906 54.000 -0.158 0.000 0.831 276 D CB 2.853 43.599 40.800 -0.091 0.000 1.204 276 D HN 0.423 nan 8.370 nan 0.000 0.503 277 P HA -0.119 nan 4.420 nan 0.000 0.220 277 P C 0.402 177.568 177.300 -0.223 0.000 1.144 277 P CA 0.917 63.670 63.100 -0.578 0.000 0.800 277 P CB 0.584 31.383 31.700 -1.502 0.000 0.772 278 D N -0.876 119.494 120.400 -0.050 0.000 2.354 278 D HA -0.000 4.640 4.640 0.001 0.000 0.209 278 D C 1.429 177.782 176.300 0.089 0.000 1.015 278 D CA 1.214 55.303 54.000 0.149 0.000 0.867 278 D CB 0.061 40.977 40.800 0.195 0.000 0.933 278 D HN 0.340 nan 8.370 nan 0.000 0.520 279 T N -2.121 112.448 114.554 0.025 0.000 3.111 279 T HA 0.242 4.592 4.350 0.001 0.000 0.284 279 T C 0.734 175.443 174.700 0.015 0.000 0.983 279 T CA -0.439 61.675 62.100 0.025 0.000 0.900 279 T CB 0.180 69.056 68.868 0.014 0.000 1.132 279 T HN 0.006 nan 8.240 nan 0.000 0.531 280 I N 2.411 122.980 120.570 -0.001 0.000 2.692 280 I HA 0.245 4.415 4.170 0.001 0.000 0.284 280 I C 0.002 176.143 176.117 0.039 0.000 1.159 280 I CA -0.360 60.944 61.300 0.005 0.000 1.423 280 I CB 0.647 38.627 38.000 -0.032 0.000 1.380 280 I HN 0.233 nan 8.210 nan 0.000 0.580 281 N N 6.086 124.829 118.700 0.072 0.000 2.406 281 N HA 0.203 4.943 4.740 0.001 0.000 0.251 281 N C 0.068 175.630 175.510 0.088 0.000 1.069 281 N CA -0.539 52.553 53.050 0.071 0.000 0.947 281 N CB 0.536 39.061 38.487 0.063 0.000 1.111 281 N HN 0.536 nan 8.380 nan 0.000 0.497 282 R N 1.980 122.520 120.500 0.067 0.000 2.423 282 R HA 0.023 4.364 4.340 0.001 0.000 0.248 282 R C -0.281 176.081 176.300 0.103 0.000 1.019 282 R CA 0.120 56.270 56.100 0.083 0.000 1.119 282 R CB -0.002 30.329 30.300 0.052 0.000 1.176 282 R HN 0.624 nan 8.270 nan 0.000 0.526 283 E N 1.172 121.430 120.200 0.097 0.000 2.134 283 E HA 0.066 4.416 4.350 0.001 0.000 0.278 283 E C -1.146 175.547 176.600 0.155 0.000 0.959 283 E CA -0.665 55.801 56.400 0.110 0.000 0.783 283 E CB 0.665 30.400 29.700 0.059 0.000 1.095 283 E HN -0.029 nan 8.360 nan 0.000 0.399 284 F N 4.237 124.225 119.950 0.063 0.000 2.495 284 F HA 0.384 4.912 4.527 0.001 0.000 0.365 284 F C 1.198 177.042 175.800 0.074 0.000 1.090 284 F CA 1.392 59.440 58.000 0.079 0.000 1.235 284 F CB 0.838 39.874 39.000 0.061 0.000 1.119 284 F HN 0.713 nan 8.300 nan 0.000 0.562 285 G N 3.364 111.871 108.800 -0.489 0.000 2.195 285 G HA2 -0.282 3.679 3.960 0.001 0.000 0.224 285 G HA3 -0.282 3.679 3.960 0.001 0.000 0.224 285 G C 0.754 175.591 174.900 -0.106 0.000 0.990 285 G CA 0.308 45.263 45.100 -0.242 0.000 0.639 285 G HN 1.456 nan 8.290 nan 0.000 0.514 286 V N -2.601 117.252 119.914 -0.103 0.000 2.913 286 V HA 0.306 4.426 4.120 0.001 0.000 0.260 286 V C 1.086 177.007 176.094 -0.288 0.000 1.098 286 V CA 1.036 63.223 62.300 -0.190 0.000 1.121 286 V CB -0.728 30.939 31.823 -0.259 0.000 0.714 286 V HN 0.420 nan 8.190 nan 0.000 0.487 287 Y N 1.264 121.512 120.300 -0.086 0.000 2.335 287 Y HA 0.543 5.093 4.550 0.001 0.000 0.338 287 Y C -1.433 174.431 175.900 -0.060 0.000 0.977 287 Y CA -2.435 55.637 58.100 -0.047 0.000 1.114 287 Y CB 1.788 40.233 38.460 -0.025 0.000 1.182 287 Y HN -0.064 nan 8.280 nan 0.000 0.463 288 P HA -0.113 nan 4.420 nan 0.000 0.228 288 P C 0.212 177.559 177.300 0.079 0.000 1.151 288 P CA 1.180 64.320 63.100 0.067 0.000 0.770 288 P CB 0.466 32.199 31.700 0.055 0.000 0.786 289 E N -0.047 120.227 120.200 0.123 0.000 2.216 289 E HA -0.119 4.231 4.350 0.001 0.000 0.192 289 E C 1.642 178.314 176.600 0.120 0.000 0.988 289 E CA 0.692 57.169 56.400 0.127 0.000 0.834 289 E CB -0.618 29.192 29.700 0.185 0.000 0.772 289 E HN 0.183 nan 8.360 nan 0.000 0.479 290 D N 0.863 121.279 120.400 0.027 0.000 2.160 290 D HA -0.247 4.394 4.640 0.001 0.000 0.189 290 D C 1.849 178.145 176.300 -0.008 0.000 1.003 290 D CA 1.550 55.452 54.000 -0.165 0.000 0.846 290 D CB -0.143 40.245 40.800 -0.686 0.000 0.949 290 D HN 0.290 nan 8.370 nan 0.000 0.446 291 E N -0.085 120.136 120.200 0.035 0.000 2.140 291 E HA -0.088 4.262 4.350 0.001 0.000 0.191 291 E C 2.048 178.786 176.600 0.230 0.000 0.973 291 E CA 0.866 57.451 56.400 0.308 0.000 0.829 291 E CB 0.150 30.052 29.700 0.336 0.000 0.781 291 E HN 0.229 nan 8.360 nan 0.000 0.466 292 S N 0.474 116.256 115.700 0.136 0.000 2.368 292 S HA -0.189 4.282 4.470 0.001 0.000 0.225 292 S C 1.693 176.339 174.600 0.076 0.000 1.030 292 S CA 1.530 59.784 58.200 0.090 0.000 0.999 292 S CB -0.716 62.521 63.200 0.060 0.000 0.844 292 S HN 0.314 nan 8.310 nan 0.000 0.459 293 N N 1.379 120.139 118.700 0.101 0.000 2.166 293 N HA 0.027 4.768 4.740 0.001 0.000 0.186 293 N C 1.763 177.328 175.510 0.092 0.000 1.019 293 N CA 1.433 54.522 53.050 0.066 0.000 0.856 293 N CB -0.357 38.212 38.487 0.136 0.000 0.993 293 N HN 0.392 nan 8.380 nan 0.000 0.426 294 L N 0.633 121.953 121.223 0.162 0.000 2.005 294 L HA -0.089 4.252 4.340 0.001 0.000 0.207 294 L C 2.324 179.184 176.870 -0.017 0.000 1.072 294 L CA 1.096 56.022 54.840 0.143 0.000 0.744 294 L CB -0.382 41.861 42.059 0.306 0.000 0.895 294 L HN 0.110 nan 8.230 nan 0.000 0.433 295 R N 0.155 120.622 120.500 -0.055 0.000 2.152 295 R HA -0.111 4.230 4.340 0.001 0.000 0.232 295 R C 2.389 178.625 176.300 -0.107 0.000 1.117 295 R CA 1.111 57.119 56.100 -0.153 0.000 0.981 295 R CB -0.437 29.811 30.300 -0.088 0.000 0.870 295 R HN 0.365 nan 8.270 nan 0.000 0.451 296 A N 0.693 123.481 122.820 -0.053 0.000 1.933 296 A HA -0.193 4.127 4.320 0.001 0.000 0.218 296 A C 1.890 179.414 177.584 -0.099 0.000 1.175 296 A CA 1.075 53.071 52.037 -0.068 0.000 0.628 296 A CB -0.485 18.494 19.000 -0.034 0.000 0.814 296 A HN 0.380 nan 8.150 nan 0.000 0.444 297 F N 0.394 120.192 119.950 -0.254 0.000 2.128 297 F HA -0.018 4.509 4.527 0.001 0.000 0.295 297 F C 1.897 177.605 175.800 -0.153 0.000 1.100 297 F CA 1.441 59.264 58.000 -0.295 0.000 1.260 297 F CB -0.238 38.334 39.000 -0.714 0.000 1.009 297 F HN 0.121 nan 8.300 nan 0.000 0.476 298 L N 0.739 121.923 121.223 -0.066 0.000 2.012 298 L HA -0.245 4.095 4.340 0.001 0.000 0.210 298 L C 2.569 179.281 176.870 -0.263 0.000 1.073 298 L CA 2.100 56.836 54.840 -0.174 0.000 0.748 298 L CB -1.198 40.704 42.059 -0.262 0.000 0.891 298 L HN 0.321 nan 8.230 nan 0.000 0.431 299 E N 0.193 120.245 120.200 -0.246 0.000 2.209 299 E HA -0.291 4.060 4.350 0.001 0.000 0.196 299 E C 1.859 178.276 176.600 -0.305 0.000 0.993 299 E CA 1.526 57.787 56.400 -0.232 0.000 0.819 299 E CB -0.136 29.454 29.700 -0.183 0.000 0.745 299 E HN 0.497 nan 8.360 nan 0.000 0.477 300 E N 0.054 119.985 120.200 -0.448 0.000 2.127 300 E HA -0.045 4.305 4.350 0.001 0.000 0.191 300 E C 1.081 177.157 176.600 -0.872 0.000 0.964 300 E CA 0.842 56.830 56.400 -0.688 0.000 0.832 300 E CB -0.047 29.109 29.700 -0.908 0.000 0.790 300 E HN 0.409 nan 8.360 nan 0.000 0.465 301 Y N -0.851 119.116 120.300 -0.555 0.000 2.535 301 Y HA 0.409 4.960 4.550 0.001 0.000 0.266 301 Y C 0.682 176.404 175.900 -0.296 0.000 1.088 301 Y CA 0.284 58.070 58.100 -0.524 0.000 1.285 301 Y CB 0.651 38.590 38.460 -0.868 0.000 1.166 301 Y HN -0.075 nan 8.280 nan 0.000 0.525 302 M N 1.504 121.025 119.600 -0.132 0.000 3.269 302 M HA 0.235 4.715 4.480 0.001 0.000 0.340 302 M C -2.193 174.061 176.300 -0.076 0.000 1.662 302 M CA -1.168 54.147 55.300 0.025 0.000 0.547 302 M CB 1.457 34.107 32.600 0.083 0.000 1.449 302 M HN -0.176 nan 8.290 nan 0.000 0.459 303 P HA -0.164 nan 4.420 nan 0.000 0.217 303 P C 1.262 178.522 177.300 -0.066 0.000 1.148 303 P CA 1.755 64.796 63.100 -0.098 0.000 0.828 303 P CB 0.082 31.728 31.700 -0.090 0.000 0.783 304 G N -0.487 108.346 108.800 0.054 0.000 2.848 304 G HA2 0.108 4.069 3.960 0.001 0.000 0.208 304 G HA3 0.108 4.069 3.960 0.001 0.000 0.208 304 G C 1.243 176.039 174.900 -0.173 0.000 1.152 304 G CA 0.548 45.716 45.100 0.112 0.000 0.789 304 G HN 0.439 nan 8.290 nan 0.000 0.531 305 A N -0.073 122.419 122.820 -0.546 0.000 2.594 305 A HA 0.332 4.653 4.320 0.001 0.000 0.287 305 A C 0.836 178.205 177.584 -0.358 0.000 1.227 305 A CA -0.449 51.188 52.037 -0.667 0.000 0.952 305 A CB -0.291 18.001 19.000 -1.180 0.000 1.161 305 A HN 0.319 nan 8.150 nan 0.000 0.524 306 N N 0.543 119.084 118.700 -0.265 0.000 2.558 306 N HA 0.237 4.978 4.740 0.001 0.000 0.281 306 N C 0.726 176.178 175.510 -0.097 0.000 1.219 306 N CA 0.059 52.955 53.050 -0.257 0.000 0.942 306 N CB 0.106 38.460 38.487 -0.223 0.000 1.241 306 N HN 0.430 nan 8.380 nan 0.000 0.511 307 G N -0.058 108.741 108.800 -0.002 0.000 2.509 307 G HA2 0.046 4.006 3.960 0.001 0.000 0.269 307 G HA3 0.046 4.006 3.960 0.001 0.000 0.269 307 G C -0.350 174.656 174.900 0.176 0.000 1.416 307 G CA -0.424 44.718 45.100 0.069 0.000 1.052 307 G HN 0.363 nan 8.290 nan 0.000 0.542 308 E N -0.884 119.391 120.200 0.125 0.000 2.413 308 E HA 0.050 4.401 4.350 0.001 0.000 0.263 308 E C -0.317 176.357 176.600 0.122 0.000 1.015 308 E CA -0.508 55.963 56.400 0.119 0.000 0.916 308 E CB 0.595 30.331 29.700 0.059 0.000 0.947 308 E HN 0.229 nan 8.360 nan 0.000 0.440 309 L N 5.039 126.311 121.223 0.081 0.000 2.477 309 L HA 0.018 4.359 4.340 0.001 0.000 0.272 309 L C 0.563 177.344 176.870 -0.148 0.000 1.157 309 L CA 0.820 55.572 54.840 -0.145 0.000 0.889 309 L CB 0.459 42.441 42.059 -0.127 0.000 1.158 309 L HN 0.547 nan 8.230 nan 0.000 0.473 310 K N 4.280 124.563 120.400 -0.194 0.000 2.202 310 K HA 0.182 4.503 4.320 0.001 0.000 0.201 310 K C 0.333 176.818 176.600 -0.192 0.000 1.051 310 K CA 0.330 56.535 56.287 -0.136 0.000 0.977 310 K CB 0.360 32.811 32.500 -0.081 0.000 0.792 310 K HN 0.610 nan 8.250 nan 0.000 0.469 311 R N -0.267 120.085 120.500 -0.246 0.000 2.634 311 R HA 0.347 4.687 4.340 0.001 0.000 0.263 311 R C -1.756 174.347 176.300 -0.328 0.000 1.060 311 R CA -0.562 55.375 56.100 -0.272 0.000 0.898 311 R CB 1.832 31.889 30.300 -0.406 0.000 1.253 311 R HN 0.155 nan 8.270 nan 0.000 0.461 312 G N 0.722 109.279 108.800 -0.405 0.000 2.574 312 G HA2 0.795 4.755 3.960 0.001 0.000 0.299 312 G HA3 0.795 4.755 3.960 0.001 0.000 0.299 312 G C -1.722 173.072 174.900 -0.176 0.000 1.298 312 G CA -0.324 44.354 45.100 -0.703 0.000 0.952 312 G HN 0.699 nan 8.290 nan 0.000 0.477 313 A N -0.079 122.744 122.820 0.004 0.000 2.549 313 A HA 0.772 5.093 4.320 0.001 0.000 0.297 313 A C -1.365 176.361 177.584 0.237 0.000 1.061 313 A CA -0.531 51.599 52.037 0.155 0.000 0.690 313 A CB 2.005 21.076 19.000 0.119 0.000 1.287 313 A HN 1.286 nan 8.150 nan 0.000 0.402 314 V N 0.880 120.946 119.914 0.253 0.000 2.409 314 V HA 0.599 4.719 4.120 0.001 0.000 0.291 314 V C -0.034 176.185 176.094 0.208 0.000 1.020 314 V CA -0.474 61.947 62.300 0.201 0.000 0.848 314 V CB 0.771 32.704 31.823 0.183 0.000 0.990 314 V HN 1.262 nan 8.190 nan 0.000 0.430 315 C N 6.283 125.612 119.300 0.049 0.000 3.161 315 C HA 0.856 5.316 4.460 0.001 0.000 0.330 315 C C -0.750 174.237 174.990 -0.004 0.000 1.396 315 C CA -0.669 58.356 59.018 0.012 0.000 1.536 315 C CB 2.048 29.650 27.740 -0.231 0.000 1.978 315 C HN 0.879 nan 8.230 nan 0.000 0.454 316 M N 2.700 122.328 119.600 0.047 0.000 2.464 316 M HA 0.496 4.976 4.480 0.001 0.000 0.308 316 M C -1.607 174.827 176.300 0.224 0.000 1.127 316 M CA -0.366 54.963 55.300 0.049 0.000 0.913 316 M CB 1.916 34.523 32.600 0.010 0.000 1.689 316 M HN 0.580 nan 8.290 nan 0.000 0.445 317 Y N 0.369 120.701 120.300 0.054 0.000 2.457 317 Y HA 0.574 5.124 4.550 0.001 0.000 0.333 317 Y C 0.210 176.184 175.900 0.124 0.000 1.119 317 Y CA -1.523 56.623 58.100 0.077 0.000 1.143 317 Y CB 2.057 40.538 38.460 0.035 0.000 1.230 317 Y HN 0.493 nan 8.280 nan 0.000 0.469 318 T N 3.668 118.390 114.554 0.280 0.000 2.963 318 T HA 0.354 4.704 4.350 0.001 0.000 0.328 318 T C -0.428 174.380 174.700 0.179 0.000 1.048 318 T CA -0.916 61.304 62.100 0.200 0.000 1.033 318 T CB 0.231 69.184 68.868 0.141 0.000 1.010 318 T HN 0.319 nan 8.240 nan 0.000 0.469 319 K N 2.229 122.768 120.400 0.232 0.000 2.118 319 K HA 0.625 4.946 4.320 0.001 0.000 0.267 319 K C 0.726 177.398 176.600 0.119 0.000 0.991 319 K CA -0.806 55.582 56.287 0.169 0.000 0.916 319 K CB 1.058 33.670 32.500 0.186 0.000 1.041 319 K HN 0.591 nan 8.250 nan 0.000 0.455 320 T N -1.367 113.236 114.554 0.081 0.000 2.936 320 T HA 0.285 4.635 4.350 0.001 0.000 0.282 320 T C 1.441 176.169 174.700 0.047 0.000 1.003 320 T CA -0.930 61.205 62.100 0.057 0.000 1.005 320 T CB 0.642 69.543 68.868 0.055 0.000 1.097 320 T HN 0.420 nan 8.240 nan 0.000 0.532 321 L N 0.618 121.863 121.223 0.036 0.000 2.083 321 L HA -0.051 4.289 4.340 0.001 0.000 0.209 321 L C 2.033 178.902 176.870 -0.001 0.000 1.083 321 L CA 1.769 56.624 54.840 0.024 0.000 0.752 321 L CB -0.548 41.526 42.059 0.024 0.000 0.899 321 L HN 0.827 nan 8.230 nan 0.000 0.433 322 D N -1.662 118.734 120.400 -0.008 0.000 2.349 322 D HA -0.065 4.576 4.640 0.001 0.000 0.214 322 D C 0.503 176.653 176.300 -0.251 0.000 1.063 322 D CA -0.097 53.859 54.000 -0.072 0.000 0.847 322 D CB -0.086 40.734 40.800 0.034 0.000 0.933 322 D HN 0.269 nan 8.370 nan 0.000 0.513 323 E N -0.569 119.561 120.200 -0.117 0.000 2.971 323 E HA -0.207 4.143 4.350 0.001 0.000 0.278 323 E C -0.479 176.113 176.600 -0.014 0.000 1.009 323 E CA 0.628 56.983 56.400 -0.075 0.000 0.862 323 E CB -1.202 28.419 29.700 -0.131 0.000 1.436 323 E HN 0.567 nan 8.360 nan 0.000 0.434 324 H N -0.763 118.415 119.070 0.179 0.000 2.533 324 H HA 0.321 4.877 4.556 0.001 0.000 0.343 324 H C 0.710 176.157 175.328 0.199 0.000 1.160 324 H CA -0.606 55.554 56.048 0.186 0.000 1.218 324 H CB 0.504 30.346 29.762 0.133 0.000 1.566 324 H HN -0.136 nan 8.280 nan 0.000 0.522 325 F N 0.601 120.717 119.950 0.277 0.000 2.472 325 F HA 0.180 4.708 4.527 0.001 0.000 0.312 325 F C 1.047 176.762 175.800 -0.141 0.000 1.256 325 F CA -0.426 57.413 58.000 -0.269 0.000 1.275 325 F CB 0.013 38.535 39.000 -0.795 0.000 1.228 325 F HN 0.246 nan 8.300 nan 0.000 0.567 326 I N 2.483 122.956 120.570 -0.162 0.000 2.420 326 I HA 0.346 4.517 4.170 0.001 0.000 0.282 326 I C -0.983 175.059 176.117 -0.126 0.000 1.019 326 I CA -0.048 61.205 61.300 -0.078 0.000 1.130 326 I CB 0.972 38.911 38.000 -0.101 0.000 1.262 326 I HN 0.310 nan 8.210 nan 0.000 0.454 327 I N 5.638 126.206 120.570 -0.004 0.000 2.503 327 I HA 0.471 4.642 4.170 0.001 0.000 0.282 327 I C -1.108 175.036 176.117 0.045 0.000 1.059 327 I CA -0.191 61.110 61.300 0.001 0.000 1.081 327 I CB 1.522 39.510 38.000 -0.020 0.000 1.210 327 I HN 0.469 nan 8.210 nan 0.000 0.450 328 D N 4.654 125.065 120.400 0.018 0.000 2.764 328 D HA 0.442 5.082 4.640 0.001 0.000 0.293 328 D C -1.252 175.057 176.300 0.015 0.000 1.287 328 D CA -0.399 53.613 54.000 0.020 0.000 0.768 328 D CB 1.886 42.695 40.800 0.015 0.000 1.288 328 D HN 0.189 nan 8.370 nan 0.000 0.426 329 L N 1.335 122.572 121.223 0.025 0.000 2.439 329 L HA 0.244 4.584 4.340 0.001 0.000 0.261 329 L C 0.746 177.658 176.870 0.070 0.000 1.153 329 L CA -0.658 54.212 54.840 0.049 0.000 0.808 329 L CB 0.640 42.728 42.059 0.049 0.000 1.126 329 L HN 0.440 nan 8.230 nan 0.000 0.460 330 H N 4.616 123.689 119.070 0.006 0.000 2.929 330 H HA 0.044 4.600 4.556 0.001 0.000 0.317 330 H C -1.730 173.589 175.328 -0.016 0.000 1.031 330 H CA -1.764 54.290 56.048 0.010 0.000 1.466 330 H CB 1.332 31.132 29.762 0.064 0.000 1.482 330 H HN 0.328 nan 8.280 nan 0.000 0.561 331 P HA -0.174 nan 4.420 nan 0.000 0.217 331 P C 0.386 177.737 177.300 0.086 0.000 1.148 331 P CA 1.475 64.621 63.100 0.076 0.000 0.828 331 P CB 0.420 32.113 31.700 -0.010 0.000 0.783 332 E N -2.087 118.217 120.200 0.174 0.000 2.460 332 E HA 0.030 4.380 4.350 0.001 0.000 0.200 332 E C 0.204 176.399 176.600 -0.676 0.000 1.011 332 E CA 0.152 56.364 56.400 -0.313 0.000 0.912 332 E CB 0.115 29.515 29.700 -0.499 0.000 0.953 332 E HN 0.485 nan 8.360 nan 0.000 0.494 333 H N 0.035 119.064 119.070 -0.068 0.000 3.078 333 H HA 0.110 4.667 4.556 0.001 0.000 0.319 333 H C 0.563 175.881 175.328 -0.017 0.000 0.995 333 H CA -0.345 55.634 56.048 -0.116 0.000 1.417 333 H CB 1.649 31.238 29.762 -0.288 0.000 1.598 333 H HN 0.017 nan 8.280 nan 0.000 0.515 334 S N 1.851 117.600 115.700 0.081 0.000 2.507 334 S HA -0.167 4.304 4.470 0.001 0.000 0.235 334 S C 1.127 175.761 174.600 0.057 0.000 0.988 334 S CA 0.813 59.049 58.200 0.061 0.000 0.944 334 S CB -0.136 63.086 63.200 0.037 0.000 0.762 334 S HN 0.619 nan 8.310 nan 0.000 0.526 335 N N 0.976 119.713 118.700 0.062 0.000 2.276 335 N HA 0.142 4.883 4.740 0.001 0.000 0.212 335 N C -0.476 175.045 175.510 0.019 0.000 1.127 335 N CA -0.195 52.876 53.050 0.035 0.000 0.834 335 N CB 0.144 38.647 38.487 0.027 0.000 1.014 335 N HN 0.331 nan 8.380 nan 0.000 0.491 336 V N 0.679 120.619 119.914 0.043 0.000 2.531 336 V HA 0.429 4.549 4.120 0.001 0.000 0.301 336 V C -0.507 175.620 176.094 0.054 0.000 1.034 336 V CA -0.933 61.383 62.300 0.027 0.000 0.865 336 V CB 2.140 33.978 31.823 0.025 0.000 0.995 336 V HN -0.078 nan 8.190 nan 0.000 0.424 337 V N 5.505 125.427 119.914 0.015 0.000 2.555 337 V HA 0.574 4.694 4.120 0.001 0.000 0.302 337 V C -0.455 175.639 176.094 -0.001 0.000 1.038 337 V CA -0.621 61.687 62.300 0.012 0.000 0.887 337 V CB 1.976 33.798 31.823 -0.002 0.000 0.991 337 V HN 0.586 nan 8.190 nan 0.000 0.434 338 I N 3.406 123.976 120.570 -0.000 0.000 2.404 338 I HA 0.745 4.915 4.170 0.001 0.000 0.293 338 I C 0.209 176.325 176.117 -0.002 0.000 0.992 338 I CA -0.633 60.659 61.300 -0.012 0.000 1.149 338 I CB 1.619 39.596 38.000 -0.039 0.000 1.315 338 I HN 0.743 nan 8.210 nan 0.000 0.446 339 A N 5.164 128.002 122.820 0.030 0.000 2.410 339 A HA 0.911 5.232 4.320 0.001 0.000 0.289 339 A C -0.414 177.229 177.584 0.098 0.000 1.200 339 A CA -0.294 51.801 52.037 0.097 0.000 0.751 339 A CB 1.126 20.243 19.000 0.195 0.000 1.161 339 A HN 0.939 nan 8.150 nan 0.000 0.459 340 A N 0.923 123.622 122.820 -0.202 0.000 2.588 340 A HA 0.839 5.159 4.320 0.001 0.000 0.290 340 A C 0.667 177.921 177.584 -0.550 0.000 1.136 340 A CA -0.030 51.876 52.037 -0.219 0.000 0.681 340 A CB 0.177 19.142 19.000 -0.058 0.000 1.282 340 A HN 2.573 nan 8.150 nan 0.000 0.421 341 G N -1.116 107.534 108.800 -0.250 0.000 2.338 341 G HA2 -0.207 3.753 3.960 0.001 0.000 0.296 341 G HA3 -0.207 3.753 3.960 0.001 0.000 0.296 341 G C 0.121 174.874 174.900 -0.245 0.000 1.040 341 G CA 0.730 45.730 45.100 -0.167 0.000 1.004 341 G HN 1.001 nan 8.290 nan 0.000 0.509 342 F N 0.874 120.786 119.950 -0.063 0.000 2.771 342 F HA 0.150 4.678 4.527 0.001 0.000 0.299 342 F C 1.999 177.768 175.800 -0.051 0.000 1.177 342 F CA 0.748 58.584 58.000 -0.274 0.000 1.450 342 F CB 0.040 38.699 39.000 -0.568 0.000 1.114 342 F HN 0.360 nan 8.300 nan 0.000 0.587 343 S N 0.453 116.228 115.700 0.125 0.000 3.425 343 S HA -0.206 4.264 4.470 0.001 0.000 0.377 343 S C 1.644 176.192 174.600 -0.087 0.000 0.989 343 S CA 0.666 58.925 58.200 0.098 0.000 1.183 343 S CB -1.848 61.464 63.200 0.185 0.000 0.908 343 S HN 1.028 nan 8.310 nan 0.000 0.472 344 G N 0.619 109.219 108.800 -0.333 0.000 2.179 344 G HA2 -0.334 3.627 3.960 0.001 0.000 0.260 344 G HA3 -0.334 3.627 3.960 0.001 0.000 0.260 344 G C -0.073 174.574 174.900 -0.422 0.000 0.977 344 G CA 0.973 45.456 45.100 -1.028 0.000 0.641 344 G HN 1.545 nan 8.290 nan 0.000 0.533 345 H N -3.434 115.578 119.070 -0.097 0.000 2.777 345 H HA 0.554 5.110 4.556 0.001 0.000 0.244 345 H C 1.492 177.079 175.328 0.432 0.000 1.185 345 H CA 0.461 56.579 56.048 0.117 0.000 0.945 345 H CB 0.270 30.117 29.762 0.142 0.000 1.994 345 H HN 0.334 nan 8.280 nan 0.000 0.638 346 G N -0.316 108.516 108.800 0.055 0.000 2.887 346 G HA2 -0.088 3.873 3.960 0.001 0.000 0.211 346 G HA3 -0.088 3.873 3.960 0.001 0.000 0.211 346 G C 0.883 175.733 174.900 -0.083 0.000 1.152 346 G CA -0.114 44.924 45.100 -0.102 0.000 0.769 346 G HN 0.383 nan 8.290 nan 0.000 0.541 347 F N 2.853 122.753 119.950 -0.083 0.000 2.134 347 F HA -0.097 4.431 4.527 0.001 0.000 0.299 347 F C 2.834 178.667 175.800 0.055 0.000 1.097 347 F CA 1.976 59.943 58.000 -0.055 0.000 1.264 347 F CB 0.136 39.100 39.000 -0.059 0.000 1.001 347 F HN 0.221 nan 8.300 nan 0.000 0.479 348 K N -0.887 119.567 120.400 0.090 0.000 2.218 348 K HA -0.233 4.087 4.320 0.001 0.000 0.205 348 K C 1.568 178.156 176.600 -0.020 0.000 1.046 348 K CA 2.094 58.385 56.287 0.006 0.000 0.933 348 K CB -1.035 31.343 32.500 -0.204 0.000 0.728 348 K HN 0.312 nan 8.250 nan 0.000 0.454 349 F N 2.152 122.131 119.950 0.049 0.000 2.754 349 F HA 0.064 4.592 4.527 0.001 0.000 0.297 349 F C 2.495 178.147 175.800 -0.247 0.000 1.122 349 F CA 0.512 58.478 58.000 -0.056 0.000 1.400 349 F CB 0.026 39.032 39.000 0.010 0.000 1.117 349 F HN 0.144 nan 8.300 nan 0.000 0.587 350 S N 0.085 115.665 115.700 -0.200 0.000 2.392 350 S HA -0.298 4.173 4.470 0.001 0.000 0.232 350 S C 2.259 176.639 174.600 -0.366 0.000 1.041 350 S CA 1.709 59.686 58.200 -0.372 0.000 1.026 350 S CB -1.220 61.627 63.200 -0.588 0.000 0.845 350 S HN 0.464 nan 8.310 nan 0.000 0.465 351 S N 2.103 117.435 115.700 -0.612 0.000 2.356 351 S HA 0.061 4.531 4.470 0.001 0.000 0.223 351 S C 2.166 176.474 174.600 -0.487 0.000 1.032 351 S CA 0.976 58.673 58.200 -0.837 0.000 1.005 351 S CB -1.664 60.427 63.200 -1.847 0.000 0.867 351 S HN 0.703 nan 8.310 nan 0.000 0.449 352 G N 1.181 109.751 108.800 -0.384 0.000 2.408 352 G HA2 -0.082 3.879 3.960 0.001 0.000 0.217 352 G HA3 -0.082 3.879 3.960 0.001 0.000 0.217 352 G C 1.443 176.187 174.900 -0.260 0.000 1.150 352 G CA 0.900 45.860 45.100 -0.234 0.000 0.776 352 G HN 0.476 nan 8.290 nan 0.000 0.542 353 V N 1.518 121.296 119.914 -0.227 0.000 2.515 353 V HA -0.048 4.073 4.120 0.001 0.000 0.250 353 V C 3.097 179.056 176.094 -0.225 0.000 1.058 353 V CA 1.805 63.972 62.300 -0.221 0.000 1.064 353 V CB -0.828 30.856 31.823 -0.231 0.000 0.675 353 V HN 0.431 nan 8.190 nan 0.000 0.461 354 G N -0.365 108.280 108.800 -0.258 0.000 2.418 354 G HA2 -0.310 3.651 3.960 0.001 0.000 0.217 354 G HA3 -0.310 3.651 3.960 0.001 0.000 0.217 354 G C 1.516 176.298 174.900 -0.197 0.000 1.158 354 G CA 1.007 45.961 45.100 -0.244 0.000 0.771 354 G HN 0.598 nan 8.290 nan 0.000 0.545 355 E N -0.047 120.033 120.200 -0.200 0.000 2.072 355 E HA -0.099 4.252 4.350 0.001 0.000 0.191 355 E C 2.579 179.085 176.600 -0.155 0.000 0.985 355 E CA 1.117 57.427 56.400 -0.149 0.000 0.801 355 E CB -0.127 29.504 29.700 -0.116 0.000 0.750 355 E HN 0.229 nan 8.360 nan 0.000 0.452 356 V N 1.400 121.167 119.914 -0.245 0.000 2.295 356 V HA -0.267 3.854 4.120 0.001 0.000 0.246 356 V C 2.488 178.517 176.094 -0.108 0.000 1.049 356 V CA 1.586 63.760 62.300 -0.210 0.000 1.024 356 V CB -0.450 31.219 31.823 -0.257 0.000 0.648 356 V HN 0.361 nan 8.190 nan 0.000 0.447 357 L N 0.735 121.892 121.223 -0.110 0.000 2.083 357 L HA -0.174 4.166 4.340 0.001 0.000 0.209 357 L C 2.757 179.588 176.870 -0.066 0.000 1.083 357 L CA 1.879 56.674 54.840 -0.075 0.000 0.752 357 L CB -0.785 41.225 42.059 -0.082 0.000 0.899 357 L HN 0.580 nan 8.230 nan 0.000 0.433 358 S N -0.664 114.988 115.700 -0.081 0.000 2.368 358 S HA -0.245 4.225 4.470 0.001 0.000 0.225 358 S C 1.876 176.450 174.600 -0.044 0.000 1.030 358 S CA 1.014 59.173 58.200 -0.068 0.000 0.999 358 S CB -0.388 62.762 63.200 -0.085 0.000 0.844 358 S HN 0.475 nan 8.310 nan 0.000 0.459 359 Q N 0.904 120.682 119.800 -0.036 0.000 2.046 359 Q HA 0.081 4.422 4.340 0.001 0.000 0.200 359 Q C 2.383 178.379 176.000 -0.007 0.000 0.975 359 Q CA 1.511 57.308 55.803 -0.011 0.000 0.836 359 Q CB -0.466 28.279 28.738 0.012 0.000 0.896 359 Q HN 0.535 nan 8.270 nan 0.000 0.428 360 L N 0.145 121.362 121.223 -0.011 0.000 2.046 360 L HA -0.201 4.140 4.340 0.001 0.000 0.208 360 L C 2.509 179.378 176.870 -0.002 0.000 1.077 360 L CA 1.045 55.883 54.840 -0.002 0.000 0.747 360 L CB -0.591 41.466 42.059 -0.003 0.000 0.896 360 L HN 0.232 nan 8.230 nan 0.000 0.432 361 A N -0.096 122.718 122.820 -0.011 0.000 1.898 361 A HA -0.119 4.201 4.320 0.001 0.000 0.216 361 A C 2.200 179.782 177.584 -0.004 0.000 1.181 361 A CA 1.358 53.389 52.037 -0.009 0.000 0.620 361 A CB -0.509 18.478 19.000 -0.021 0.000 0.819 361 A HN 0.377 nan 8.150 nan 0.000 0.442 362 L N -0.940 120.279 121.223 -0.008 0.000 2.162 362 L HA -0.024 4.316 4.340 0.001 0.000 0.205 362 L C 2.520 179.392 176.870 0.002 0.000 1.086 362 L CA 1.651 56.489 54.840 -0.003 0.000 0.778 362 L CB -0.253 41.800 42.059 -0.010 0.000 0.928 362 L HN 0.620 nan 8.230 nan 0.000 0.446 363 T N -5.409 109.147 114.554 0.003 0.000 2.975 363 T HA 0.282 4.632 4.350 0.001 0.000 0.257 363 T C 1.410 176.116 174.700 0.009 0.000 1.003 363 T CA 0.501 62.604 62.100 0.006 0.000 0.932 363 T CB 1.012 69.883 68.868 0.006 0.000 1.087 363 T HN 0.340 nan 8.240 nan 0.000 0.512 364 G N 1.436 110.242 108.800 0.010 0.000 2.184 364 G HA2 -0.229 3.732 3.960 0.001 0.000 0.264 364 G HA3 -0.229 3.732 3.960 0.001 0.000 0.264 364 G C -0.074 174.834 174.900 0.014 0.000 0.975 364 G CA 0.595 45.703 45.100 0.013 0.000 0.642 364 G HN 0.759 nan 8.290 nan 0.000 0.536 365 K N -1.348 119.060 120.400 0.014 0.000 2.469 365 K HA 0.765 5.086 4.320 0.001 0.000 0.268 365 K C -0.960 175.655 176.600 0.026 0.000 1.027 365 K CA -0.294 56.004 56.287 0.018 0.000 0.893 365 K CB 2.189 34.697 32.500 0.014 0.000 1.460 365 K HN 0.183 nan 8.250 nan 0.000 0.449 366 T N -0.371 114.208 114.554 0.041 0.000 2.923 366 T HA 0.116 4.466 4.350 0.001 0.000 0.311 366 T C 0.079 174.834 174.700 0.091 0.000 1.183 366 T CA -0.580 61.566 62.100 0.076 0.000 1.020 366 T CB 1.420 70.339 68.868 0.085 0.000 1.165 366 T HN 0.739 nan 8.240 nan 0.000 0.482 367 E N 1.444 121.714 120.200 0.118 0.000 2.274 367 E HA -0.048 4.302 4.350 0.001 0.000 0.194 367 E C -0.206 176.391 176.600 -0.005 0.000 0.996 367 E CA 0.690 57.106 56.400 0.026 0.000 0.840 367 E CB -0.293 29.383 29.700 -0.040 0.000 0.772 367 E HN 0.647 nan 8.360 nan 0.000 0.491 368 H N 1.241 120.309 119.070 -0.004 0.000 2.629 368 H HA 0.173 4.729 4.556 0.001 0.000 0.357 368 H C -0.651 174.673 175.328 -0.006 0.000 1.121 368 H CA -0.306 55.742 56.048 0.001 0.000 1.406 368 H CB 0.703 30.476 29.762 0.018 0.000 1.456 368 H HN 0.031 nan 8.280 nan 0.000 0.579 369 D N 2.689 123.140 120.400 0.085 0.000 2.365 369 D HA 0.042 4.682 4.640 0.001 0.000 0.237 369 D C 0.443 176.737 176.300 -0.010 0.000 1.190 369 D CA -0.389 53.614 54.000 0.006 0.000 0.867 369 D CB 0.011 40.784 40.800 -0.045 0.000 1.050 369 D HN 0.624 nan 8.370 nan 0.000 0.491 370 I N 0.988 121.561 120.570 0.005 0.000 3.877 370 I HA 0.166 4.336 4.170 0.001 0.000 0.332 370 I C 1.268 177.317 176.117 -0.114 0.000 1.525 370 I CA -0.470 60.848 61.300 0.031 0.000 1.146 370 I CB 0.111 38.227 38.000 0.194 0.000 1.137 370 I HN 0.181 nan 8.210 nan 0.000 0.424 371 S N 2.689 118.277 115.700 -0.186 0.000 2.383 371 S HA -0.225 4.246 4.470 0.001 0.000 0.229 371 S C 1.955 176.373 174.600 -0.304 0.000 1.030 371 S CA 1.486 59.571 58.200 -0.191 0.000 1.002 371 S CB -0.861 62.241 63.200 -0.163 0.000 0.829 371 S HN 0.789 nan 8.310 nan 0.000 0.467 372 I N -2.667 117.560 120.570 -0.572 0.000 2.916 372 I HA 0.111 4.281 4.170 0.001 0.000 0.267 372 I C 0.844 176.572 176.117 -0.648 0.000 1.263 372 I CA 0.968 61.835 61.300 -0.722 0.000 1.471 372 I CB -0.577 36.779 38.000 -1.074 0.000 1.089 372 I HN 0.088 nan 8.210 nan 0.000 0.468 373 F N 1.187 121.024 119.950 -0.188 0.000 2.639 373 F HA 0.336 4.863 4.527 0.001 0.000 0.302 373 F C 1.450 177.205 175.800 -0.076 0.000 1.097 373 F CA -0.916 57.014 58.000 -0.116 0.000 1.294 373 F CB -0.763 38.188 39.000 -0.083 0.000 1.027 373 F HN -0.059 nan 8.300 nan 0.000 0.550 374 S N 1.267 116.982 115.700 0.025 0.000 2.558 374 S HA -0.005 4.465 4.470 0.001 0.000 0.293 374 S C 1.483 176.090 174.600 0.012 0.000 1.292 374 S CA -0.285 57.919 58.200 0.008 0.000 1.063 374 S CB 0.283 63.463 63.200 -0.032 0.000 0.831 374 S HN 0.456 nan 8.310 nan 0.000 0.499 375 I N 4.153 124.723 120.570 -0.000 0.000 3.291 375 I HA -0.024 4.146 4.170 0.001 0.000 0.279 375 I C 1.046 177.148 176.117 -0.026 0.000 1.294 375 I CA 0.857 62.145 61.300 -0.020 0.000 1.428 375 I CB -0.162 37.810 38.000 -0.048 0.000 1.070 375 I HN 0.727 nan 8.210 nan 0.000 0.478 376 N N 0.494 119.181 118.700 -0.021 0.000 2.236 376 N HA 0.042 4.782 4.740 0.001 0.000 0.196 376 N C 0.044 175.543 175.510 -0.018 0.000 1.114 376 N CA -0.360 52.677 53.050 -0.022 0.000 0.859 376 N CB 0.205 38.679 38.487 -0.022 0.000 0.982 376 N HN 0.300 nan 8.380 nan 0.000 0.493 377 R N 1.200 121.691 120.500 -0.016 0.000 2.570 377 R HA 0.144 4.485 4.340 0.001 0.000 0.277 377 R C -2.111 174.186 176.300 -0.005 0.000 1.039 377 R CA -1.015 55.076 56.100 -0.015 0.000 1.065 377 R CB 0.108 30.397 30.300 -0.018 0.000 0.964 377 R HN -0.119 nan 8.270 nan 0.000 0.428 378 P HA -0.215 nan 4.420 nan 0.000 0.215 378 P C 1.041 178.346 177.300 0.008 0.000 1.157 378 P CA 2.136 65.236 63.100 -0.000 0.000 0.874 378 P CB -0.027 31.672 31.700 -0.002 0.000 0.790 379 A N -1.535 121.294 122.820 0.016 0.000 2.186 379 A HA -0.144 4.176 4.320 0.001 0.000 0.219 379 A C 2.018 179.619 177.584 0.029 0.000 1.159 379 A CA 1.051 53.104 52.037 0.026 0.000 0.680 379 A CB -1.368 17.658 19.000 0.044 0.000 0.787 379 A HN 0.141 nan 8.150 nan 0.000 0.467 380 L N -1.793 119.444 121.223 0.025 0.000 2.202 380 L HA 0.178 4.518 4.340 0.001 0.000 0.205 380 L C 0.328 177.206 176.870 0.014 0.000 1.083 380 L CA 1.322 56.176 54.840 0.023 0.000 0.790 380 L CB -0.088 41.983 42.059 0.019 0.000 0.942 380 L HN 0.321 nan 8.230 nan 0.000 0.452 381 K N 0.946 121.351 120.400 0.008 0.000 3.203 381 K HA -0.176 4.145 4.320 0.001 0.000 0.270 381 K C -0.099 176.501 176.600 0.000 0.000 1.132 381 K CA 0.709 56.999 56.287 0.005 0.000 0.794 381 K CB -1.806 30.699 32.500 0.008 0.000 1.270 381 K HN 0.404 nan 8.250 nan 0.000 0.491 382 E N 1.251 121.447 120.200 -0.006 0.000 2.313 382 E HA 0.560 4.910 4.350 0.001 0.000 0.272 382 E C -0.126 176.465 176.600 -0.015 0.000 1.038 382 E CA 0.369 56.760 56.400 -0.016 0.000 0.863 382 E CB 1.171 30.854 29.700 -0.028 0.000 1.060 382 E HN 0.368 nan 8.360 nan 0.000 0.402 383 S N 3.038 118.728 115.700 -0.016 0.000 2.661 383 S HA 0.568 5.039 4.470 0.001 0.000 0.268 383 S C -0.777 173.820 174.600 -0.005 0.000 1.162 383 S CA -0.945 57.250 58.200 -0.009 0.000 0.817 383 S CB 0.629 63.829 63.200 0.000 0.000 1.141 383 S HN 0.388 nan 8.310 nan 0.000 0.477 384 L N 0.708 121.936 121.223 0.008 0.000 2.313 384 L HA 0.632 4.973 4.340 0.001 0.000 0.268 384 L C 0.187 177.076 176.870 0.031 0.000 1.010 384 L CA -1.150 53.706 54.840 0.026 0.000 0.814 384 L CB 1.243 43.325 42.059 0.037 0.000 1.304 384 L HN 0.635 nan 8.230 nan 0.000 0.441 385 Q N 0.000 119.827 119.800 0.045 0.000 2.315 385 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 385 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 385 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481