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 3bhf_1_B DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTKI 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 GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.575 174.600 -0.041 0.000 1.055 1 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 1 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 2 T N 1.658 116.187 114.554 -0.040 0.000 2.952 2 T HA 0.556 4.916 4.350 0.016 0.000 0.305 2 T C -1.046 173.560 174.700 -0.158 0.000 1.064 2 T CA -0.532 61.481 62.100 -0.145 0.000 1.008 2 T CB 1.691 70.437 68.868 -0.203 0.000 1.078 2 T HN 0.482 nan 8.240 nan 0.000 0.459 3 H N 1.042 119.874 119.070 -0.396 0.000 2.710 3 H HA 0.815 5.381 4.556 0.017 0.000 0.361 3 H C -1.636 173.376 175.328 -0.527 0.000 1.175 3 H CA -0.904 54.983 56.048 -0.270 0.000 1.206 3 H CB 0.843 30.530 29.762 -0.125 0.000 1.750 3 H HN 0.477 nan 8.280 nan 0.000 0.553 4 F N 0.393 119.978 119.950 -0.609 0.000 2.626 4 F HA 0.194 4.727 4.527 0.010 0.000 0.311 4 F C 0.736 176.277 175.800 -0.431 0.000 1.088 4 F CA -0.770 57.015 58.000 -0.359 0.000 0.949 4 F CB 1.812 40.699 39.000 -0.188 0.000 1.322 4 F HN 0.540 nan 8.300 nan 0.000 0.461 5 D N 0.204 120.624 120.400 0.033 0.000 2.123 5 D HA 0.086 4.735 4.640 0.016 0.000 0.200 5 D C -0.113 176.182 176.300 -0.008 0.000 0.976 5 D CA 1.562 55.560 54.000 -0.004 0.000 0.831 5 D CB 0.324 41.139 40.800 0.025 0.000 0.974 5 D HN 0.040 nan 8.370 nan 0.000 0.469 6 V N 0.780 120.693 119.914 -0.001 0.000 2.808 6 V HA 0.377 4.507 4.120 0.016 0.000 0.308 6 V C -0.538 175.508 176.094 -0.080 0.000 1.099 6 V CA -0.783 61.498 62.300 -0.032 0.000 0.920 6 V CB 2.883 34.680 31.823 -0.043 0.000 1.014 6 V HN -0.133 nan 8.190 nan 0.000 0.425 7 I N 3.659 124.191 120.570 -0.063 0.000 2.406 7 I HA 0.550 4.730 4.170 0.016 0.000 0.290 7 I C -0.826 175.249 176.117 -0.070 0.000 0.999 7 I CA -0.870 60.368 61.300 -0.103 0.000 1.124 7 I CB 2.129 40.116 38.000 -0.022 0.000 1.289 7 I HN 0.304 nan 8.210 nan 0.000 0.441 8 V N 7.223 127.074 119.914 -0.105 0.000 2.357 8 V HA 0.325 4.455 4.120 0.016 0.000 0.284 8 V C -0.050 176.021 176.094 -0.037 0.000 1.018 8 V CA -0.722 61.542 62.300 -0.060 0.000 0.841 8 V CB 1.787 33.565 31.823 -0.074 0.000 0.991 8 V HN 0.369 nan 8.190 nan 0.000 0.437 9 V N 4.123 124.053 119.914 0.027 0.000 2.350 9 V HA 0.803 4.933 4.120 0.016 0.000 0.276 9 V C 0.706 176.843 176.094 0.071 0.000 1.028 9 V CA 0.377 62.719 62.300 0.069 0.000 0.860 9 V CB 0.810 32.759 31.823 0.209 0.000 0.990 9 V HN 1.267 nan 8.190 nan 0.000 0.453 10 G N 4.463 113.288 108.800 0.042 0.000 2.860 10 G HA2 0.172 4.142 3.960 0.016 0.000 0.547 10 G HA3 0.172 4.142 3.960 0.016 0.000 0.547 10 G C -0.067 174.873 174.900 0.066 0.000 1.103 10 G CA -0.286 44.859 45.100 0.076 0.000 1.126 10 G HN 1.460 nan 8.290 nan 0.000 0.490 11 A N 1.481 124.338 122.820 0.061 0.000 3.258 11 A HA 0.768 5.097 4.320 0.016 0.000 0.275 11 A C 1.419 179.043 177.584 0.067 0.000 1.452 11 A CA 1.150 53.210 52.037 0.039 0.000 1.120 11 A CB -0.208 18.793 19.000 0.003 0.000 1.107 11 A HN 1.881 nan 8.150 nan 0.000 0.651 12 G N -0.285 108.580 108.800 0.108 0.000 3.182 12 G HA2 0.337 4.307 3.960 0.016 0.000 0.167 12 G HA3 0.337 4.307 3.960 0.016 0.000 0.167 12 G C 1.254 176.171 174.900 0.029 0.000 1.537 12 G CA 0.679 45.844 45.100 0.109 0.000 1.046 12 G HN 0.333 nan 8.290 nan 0.000 0.580 13 S N 0.253 116.013 115.700 0.100 0.000 2.365 13 S HA -0.168 4.312 4.470 0.016 0.000 0.221 13 S C 2.505 177.036 174.600 -0.115 0.000 1.037 13 S CA 1.859 60.080 58.200 0.035 0.000 1.060 13 S CB -0.339 62.898 63.200 0.061 0.000 0.974 13 S HN 0.325 nan 8.310 nan 0.000 0.427 14 M N 1.258 120.756 119.600 -0.171 0.000 2.099 14 M HA 0.052 4.542 4.480 0.016 0.000 0.262 14 M C 2.583 178.811 176.300 -0.121 0.000 1.067 14 M CA 1.599 56.772 55.300 -0.212 0.000 1.124 14 M CB -2.305 30.161 32.600 -0.223 0.000 1.353 14 M HN 0.452 nan 8.290 nan 0.000 0.410 15 G N 0.297 109.065 108.800 -0.053 0.000 2.480 15 G HA2 -0.268 3.702 3.960 0.016 0.000 0.216 15 G HA3 -0.268 3.702 3.960 0.016 0.000 0.216 15 G C 1.579 176.438 174.900 -0.068 0.000 1.200 15 G CA 1.224 46.299 45.100 -0.041 0.000 0.782 15 G HN 0.316 nan 8.290 nan 0.000 0.554 16 M N 1.412 120.983 119.600 -0.048 0.000 2.108 16 M HA 0.073 4.563 4.480 0.016 0.000 0.261 16 M C 2.724 178.926 176.300 -0.164 0.000 1.066 16 M CA 1.468 56.743 55.300 -0.043 0.000 1.107 16 M CB -0.567 32.051 32.600 0.031 0.000 1.356 16 M HN 0.286 nan 8.290 nan 0.000 0.406 17 A N -0.550 122.116 122.820 -0.257 0.000 1.865 17 A HA -0.054 4.275 4.320 0.016 0.000 0.217 17 A C 2.368 179.729 177.584 -0.372 0.000 1.191 17 A CA 2.345 54.021 52.037 -0.601 0.000 0.623 17 A CB -1.498 17.255 19.000 -0.412 0.000 0.826 17 A HN 0.587 nan 8.150 nan 0.000 0.444 18 A N -0.556 122.134 122.820 -0.218 0.000 1.883 18 A HA 0.059 4.389 4.320 0.016 0.000 0.217 18 A C 2.476 179.984 177.584 -0.128 0.000 1.186 18 A CA 2.183 54.131 52.037 -0.148 0.000 0.624 18 A CB -1.549 17.388 19.000 -0.105 0.000 0.822 18 A HN 0.830 nan 8.150 nan 0.000 0.444 19 G N -1.519 107.213 108.800 -0.113 0.000 2.446 19 G HA2 -0.317 3.653 3.960 0.016 0.000 0.217 19 G HA3 -0.317 3.653 3.960 0.016 0.000 0.217 19 G C 1.560 176.413 174.900 -0.078 0.000 1.168 19 G CA 1.382 46.428 45.100 -0.090 0.000 0.771 19 G HN 0.685 nan 8.290 nan 0.000 0.551 20 Y N 1.045 121.207 120.300 -0.230 0.000 2.128 20 Y HA -0.208 4.351 4.550 0.015 0.000 0.284 20 Y C 3.026 178.820 175.900 -0.176 0.000 1.154 20 Y CA 2.403 60.378 58.100 -0.209 0.000 1.149 20 Y CB -0.171 38.048 38.460 -0.401 0.000 0.976 20 Y HN 0.148 nan 8.280 nan 0.000 0.505 21 Q N 0.542 120.201 119.800 -0.235 0.000 2.096 21 Q HA -0.181 4.168 4.340 0.016 0.000 0.204 21 Q C 2.447 178.307 176.000 -0.234 0.000 0.982 21 Q CA 1.996 57.636 55.803 -0.271 0.000 0.850 21 Q CB -0.566 28.094 28.738 -0.130 0.000 0.901 21 Q HN 0.600 nan 8.270 nan 0.000 0.422 22 L N -0.098 121.025 121.223 -0.167 0.000 1.988 22 L HA -0.156 4.193 4.340 0.016 0.000 0.207 22 L C 2.532 179.324 176.870 -0.131 0.000 1.071 22 L CA 1.174 55.940 54.840 -0.124 0.000 0.744 22 L CB -0.840 41.162 42.059 -0.095 0.000 0.893 22 L HN 0.121 nan 8.230 nan 0.000 0.433 23 A N 0.026 122.764 122.820 -0.137 0.000 1.948 23 A HA -0.291 4.038 4.320 0.016 0.000 0.220 23 A C 2.364 179.862 177.584 -0.142 0.000 1.177 23 A CA 2.169 54.139 52.037 -0.112 0.000 0.636 23 A CB -0.554 18.394 19.000 -0.087 0.000 0.815 23 A HN 0.353 nan 8.150 nan 0.000 0.449 24 K N -0.621 119.631 120.400 -0.248 0.000 2.209 24 K HA -0.126 4.203 4.320 0.016 0.000 0.204 24 K C 1.871 178.378 176.600 -0.156 0.000 1.048 24 K CA 1.427 57.559 56.287 -0.259 0.000 0.940 24 K CB -0.111 32.109 32.500 -0.467 0.000 0.729 24 K HN 0.652 nan 8.250 nan 0.000 0.451 25 Q N -1.276 118.444 119.800 -0.134 0.000 2.403 25 Q HA 0.084 4.434 4.340 0.016 0.000 0.203 25 Q C 0.580 176.545 176.000 -0.058 0.000 0.932 25 Q CA 0.533 56.284 55.803 -0.087 0.000 0.945 25 Q CB 0.927 29.617 28.738 -0.080 0.000 1.045 25 Q HN 0.559 nan 8.270 nan 0.000 0.511 26 G N 0.578 109.345 108.800 -0.055 0.000 2.141 26 G HA2 -0.220 3.750 3.960 0.016 0.000 0.231 26 G HA3 -0.220 3.750 3.960 0.016 0.000 0.231 26 G C 0.052 174.941 174.900 -0.019 0.000 0.984 26 G CA -0.154 44.928 45.100 -0.030 0.000 0.660 26 G HN 0.198 nan 8.290 nan 0.000 0.525 27 V N 1.839 121.735 119.914 -0.029 0.000 2.405 27 V HA 0.247 4.377 4.120 0.016 0.000 0.264 27 V C 1.217 177.312 176.094 0.002 0.000 1.048 27 V CA -0.134 62.157 62.300 -0.015 0.000 0.966 27 V CB 1.381 33.185 31.823 -0.031 0.000 1.015 27 V HN 0.391 nan 8.190 nan 0.000 0.477 28 K N 4.181 124.605 120.400 0.040 0.000 2.319 28 K HA 0.058 4.388 4.320 0.016 0.000 0.277 28 K C -0.011 176.659 176.600 0.116 0.000 1.111 28 K CA 0.258 56.607 56.287 0.103 0.000 1.093 28 K CB -0.072 32.513 32.500 0.142 0.000 0.910 28 K HN 0.748 nan 8.250 nan 0.000 0.452 29 T N 4.417 118.975 114.554 0.007 0.000 2.895 29 T HA 0.414 4.774 4.350 0.016 0.000 0.283 29 T C -1.079 173.368 174.700 -0.422 0.000 1.014 29 T CA -0.725 61.284 62.100 -0.152 0.000 1.037 29 T CB 1.159 69.950 68.868 -0.129 0.000 1.006 29 T HN 0.479 nan 8.240 nan 0.000 0.468 30 L N 3.528 124.343 121.223 -0.681 0.000 2.376 30 L HA 0.662 5.011 4.340 0.016 0.000 0.275 30 L C -1.773 174.812 176.870 -0.475 0.000 0.987 30 L CA -0.539 53.765 54.840 -0.894 0.000 0.828 30 L CB 1.028 42.068 42.059 -1.699 0.000 1.249 30 L HN 0.544 nan 8.230 nan 0.000 0.409 31 L N 5.992 127.010 121.223 -0.341 0.000 2.305 31 L HA 0.695 5.044 4.340 0.016 0.000 0.284 31 L C -0.770 175.977 176.870 -0.206 0.000 1.013 31 L CA -0.677 54.035 54.840 -0.213 0.000 0.819 31 L CB 1.881 43.855 42.059 -0.140 0.000 1.227 31 L HN 0.317 nan 8.230 nan 0.000 0.417 32 V N 1.464 121.277 119.914 -0.169 0.000 2.513 32 V HA 0.545 4.675 4.120 0.016 0.000 0.299 32 V C -0.877 175.154 176.094 -0.103 0.000 1.035 32 V CA -0.512 61.693 62.300 -0.159 0.000 0.889 32 V CB 1.926 33.652 31.823 -0.161 0.000 0.988 32 V HN 0.733 nan 8.190 nan 0.000 0.440 33 D N 2.174 122.502 120.400 -0.120 0.000 2.934 33 D HA 0.638 5.287 4.640 0.016 0.000 0.230 33 D C 0.658 176.823 176.300 -0.225 0.000 1.204 33 D CA -0.122 53.815 54.000 -0.105 0.000 0.873 33 D CB 2.258 43.050 40.800 -0.014 0.000 1.645 33 D HN 0.614 nan 8.370 nan 0.000 0.502 34 A N 2.510 125.118 122.820 -0.355 0.000 2.186 34 A HA 0.098 4.428 4.320 0.016 0.000 0.219 34 A C 0.069 176.984 177.584 -1.116 0.000 1.159 34 A CA 1.187 52.771 52.037 -0.755 0.000 0.680 34 A CB -0.483 17.893 19.000 -1.040 0.000 0.787 34 A HN 0.470 nan 8.150 nan 0.000 0.467 35 F N -2.799 116.987 119.950 -0.274 0.000 3.470 35 F HA 0.461 4.997 4.527 0.015 0.000 0.323 35 F C -0.477 175.050 175.800 -0.456 0.000 1.340 35 F CA -0.998 56.795 58.000 -0.345 0.000 0.997 35 F CB 0.477 39.114 39.000 -0.605 0.000 1.631 35 F HN -0.150 nan 8.300 nan 0.000 0.497 36 D N 1.009 121.384 120.400 -0.040 0.000 2.412 36 D HA 0.394 5.043 4.640 0.016 0.000 0.276 36 D C -2.820 173.592 176.300 0.187 0.000 1.196 36 D CA -2.278 51.686 54.000 -0.059 0.000 0.905 36 D CB 0.604 41.341 40.800 -0.105 0.000 1.081 36 D HN -0.114 nan 8.370 nan 0.000 0.502 37 P HA 0.142 nan 4.420 nan 0.000 0.264 37 P C -2.484 174.831 177.300 0.024 0.000 1.193 37 P CA -0.818 62.374 63.100 0.154 0.000 0.763 37 P CB 0.287 32.028 31.700 0.069 0.000 0.810 38 P HA 0.240 nan 4.420 nan 0.000 0.281 38 P C -0.970 176.430 177.300 0.167 0.000 1.249 38 P CA -0.025 63.047 63.100 -0.046 0.000 0.810 38 P CB 0.996 32.614 31.700 -0.137 0.000 1.008 39 H N -2.370 116.942 119.070 0.402 0.000 3.038 39 H HA 0.569 5.134 4.556 0.015 0.000 0.289 39 H C 0.236 175.477 175.328 -0.144 0.000 1.510 39 H CA -0.602 55.483 56.048 0.061 0.000 1.227 39 H CB -0.081 29.661 29.762 -0.034 0.000 1.880 39 H HN 0.270 nan 8.280 nan 0.000 0.594 40 T N -2.870 111.599 114.554 -0.142 0.000 3.176 40 T HA 0.250 4.610 4.350 0.016 0.000 0.263 40 T C -0.030 174.311 174.700 -0.598 0.000 1.021 40 T CA -0.058 61.601 62.100 -0.736 0.000 0.905 40 T CB -0.940 67.572 68.868 -0.593 0.000 1.057 40 T HN 0.622 nan 8.240 nan 0.000 0.558 41 N N 0.327 118.981 118.700 -0.078 0.000 2.282 41 N HA 0.315 5.065 4.740 0.016 0.000 0.185 41 N C 1.303 176.962 175.510 0.247 0.000 1.099 41 N CA -0.034 52.951 53.050 -0.107 0.000 0.878 41 N CB 0.517 38.543 38.487 -0.767 0.000 0.993 41 N HN 0.491 nan 8.380 nan 0.000 0.481 42 G N -0.383 108.544 108.800 0.211 0.000 2.945 42 G HA2 0.226 4.196 3.960 0.016 0.000 0.156 42 G HA3 0.226 4.196 3.960 0.016 0.000 0.156 42 G C 0.018 174.999 174.900 0.135 0.000 1.375 42 G CA -0.350 44.903 45.100 0.255 0.000 1.039 42 G HN 0.082 nan 8.290 nan 0.000 0.586 43 S N -0.069 115.678 115.700 0.079 0.000 2.651 43 S HA 0.188 4.668 4.470 0.016 0.000 0.246 43 S C 0.657 175.286 174.600 0.048 0.000 1.039 43 S CA -0.330 57.928 58.200 0.098 0.000 1.013 43 S CB -0.281 63.024 63.200 0.175 0.000 0.861 43 S HN 0.752 nan 8.310 nan 0.000 0.485 44 H N -0.017 119.097 119.070 0.074 0.000 2.893 44 H HA 0.267 4.834 4.556 0.018 0.000 0.270 44 H C 0.603 175.833 175.328 -0.163 0.000 1.095 44 H CA -0.433 55.571 56.048 -0.074 0.000 1.186 44 H CB 0.097 29.864 29.762 0.008 0.000 1.562 44 H HN 0.492 nan 8.280 nan 0.000 0.536 45 H N 0.363 119.366 119.070 -0.112 0.000 2.816 45 H HA 0.393 4.959 4.556 0.016 0.000 0.250 45 H C 1.169 176.443 175.328 -0.090 0.000 1.562 45 H CA 0.013 56.017 56.048 -0.074 0.000 1.630 45 H CB -0.159 29.557 29.762 -0.076 0.000 1.618 45 H HN 0.206 nan 8.280 nan 0.000 0.912 46 G N -0.438 108.277 108.800 -0.142 0.000 2.157 46 G HA2 -0.340 3.630 3.960 0.016 0.000 0.248 46 G HA3 -0.340 3.630 3.960 0.016 0.000 0.248 46 G C 0.185 175.028 174.900 -0.094 0.000 0.979 46 G CA 1.109 46.132 45.100 -0.129 0.000 0.650 46 G HN 0.812 nan 8.290 nan 0.000 0.529 47 D N -1.539 118.800 120.400 -0.102 0.000 3.475 47 D HA -0.218 4.432 4.640 0.016 0.000 0.191 47 D C 1.109 177.248 176.300 -0.269 0.000 1.523 47 D CA 3.740 57.675 54.000 -0.109 0.000 2.228 47 D CB -1.272 39.535 40.800 0.012 0.000 1.310 47 D HN 1.669 nan 8.370 nan 0.000 0.413 48 T N -2.505 111.767 114.554 -0.471 0.000 2.906 48 T HA 0.753 5.113 4.350 0.016 0.000 0.295 48 T C -0.917 173.376 174.700 -0.679 0.000 1.075 48 T CA -1.021 60.640 62.100 -0.730 0.000 1.005 48 T CB 3.215 71.498 68.868 -0.975 0.000 1.136 48 T HN 0.005 nan 8.240 nan 0.000 0.498 49 K N 1.456 121.621 120.400 -0.392 0.000 2.502 49 K HA 0.488 4.818 4.320 0.016 0.000 0.257 49 K C -0.867 175.838 176.600 0.174 0.000 0.938 49 K CA -0.799 55.471 56.287 -0.027 0.000 0.819 49 K CB 2.379 34.759 32.500 -0.201 0.000 1.333 49 K HN 0.583 nan 8.250 nan 0.000 0.434 50 I N 2.388 123.062 120.570 0.173 0.000 2.532 50 I HA 0.367 4.547 4.170 0.016 0.000 0.292 50 I C 0.441 176.551 176.117 -0.012 0.000 1.014 50 I CA -0.671 60.626 61.300 -0.005 0.000 1.340 50 I CB 0.853 38.731 38.000 -0.202 0.000 1.422 50 I HN 0.573 nan 8.210 nan 0.000 0.528 51 I N 6.340 126.907 120.570 -0.005 0.000 2.447 51 I HA 0.418 4.598 4.170 0.016 0.000 0.287 51 I C -0.647 175.444 176.117 -0.044 0.000 1.023 51 I CA -0.441 60.858 61.300 -0.001 0.000 1.083 51 I CB 1.061 39.095 38.000 0.056 0.000 1.245 51 I HN 0.582 nan 8.210 nan 0.000 0.434 52 R N 4.987 125.478 120.500 -0.016 0.000 2.854 52 R HA 0.517 4.866 4.340 0.016 0.000 0.271 52 R C -0.364 176.010 176.300 0.123 0.000 0.996 52 R CA -0.607 55.459 56.100 -0.056 0.000 0.961 52 R CB 1.803 32.133 30.300 0.049 0.000 1.182 52 R HN 0.740 nan 8.270 nan 0.000 0.479 53 H N -0.158 118.949 119.070 0.062 0.000 2.501 53 H HA 0.238 4.804 4.556 0.016 0.000 0.281 53 H C 0.281 175.667 175.328 0.097 0.000 0.988 53 H CA -0.003 56.080 56.048 0.059 0.000 1.232 53 H CB 0.676 30.452 29.762 0.022 0.000 1.455 53 H HN 0.534 nan 8.280 nan 0.000 0.501 54 A N 1.673 124.588 122.820 0.158 0.000 2.906 54 A HA 0.037 4.366 4.320 0.016 0.000 0.289 54 A C -0.934 176.718 177.584 0.114 0.000 1.675 54 A CA 0.024 52.122 52.037 0.101 0.000 1.372 54 A CB -1.665 17.349 19.000 0.024 0.000 1.091 54 A HN 0.424 nan 8.150 nan 0.000 0.579 55 Y N 1.203 121.519 120.300 0.027 0.000 2.605 55 Y HA 0.192 4.752 4.550 0.017 0.000 0.336 55 Y C 1.602 177.504 175.900 0.004 0.000 1.111 55 Y CA 0.507 58.636 58.100 0.048 0.000 1.422 55 Y CB 0.908 39.463 38.460 0.159 0.000 1.193 55 Y HN 0.623 nan 8.280 nan 0.000 0.526 56 G N 2.979 111.572 108.800 -0.345 0.000 2.813 56 G HA2 -0.109 3.861 3.960 0.016 0.000 0.209 56 G HA3 -0.109 3.861 3.960 0.016 0.000 0.209 56 G C 0.939 175.793 174.900 -0.076 0.000 1.150 56 G CA 0.123 45.041 45.100 -0.303 0.000 0.785 56 G HN 0.609 nan 8.290 nan 0.000 0.535 57 E N -0.296 119.779 120.200 -0.207 0.000 2.489 57 E HA 0.396 4.756 4.350 0.016 0.000 0.193 57 E C 0.833 177.559 176.600 0.210 0.000 1.057 57 E CA 0.600 56.941 56.400 -0.099 0.000 0.866 57 E CB 0.683 30.149 29.700 -0.389 0.000 0.916 57 E HN 0.349 nan 8.360 nan 0.000 0.500 58 G N 0.663 109.628 108.800 0.276 0.000 2.249 58 G HA2 -0.058 3.911 3.960 0.016 0.000 0.252 58 G HA3 -0.058 3.911 3.960 0.016 0.000 0.252 58 G C -0.149 175.007 174.900 0.428 0.000 1.697 58 G CA -0.647 44.684 45.100 0.385 0.000 0.916 58 G HN 0.121 nan 8.290 nan 0.000 0.725 59 R N 0.562 121.221 120.500 0.265 0.000 2.323 59 R HA 0.035 4.385 4.340 0.016 0.000 0.198 59 R C 1.209 177.622 176.300 0.189 0.000 0.988 59 R CA 1.391 57.636 56.100 0.241 0.000 1.041 59 R CB 0.100 30.568 30.300 0.280 0.000 0.926 59 R HN 0.510 nan 8.270 nan 0.000 0.476 60 E N 0.212 120.497 120.200 0.141 0.000 2.478 60 E HA -0.125 4.234 4.350 0.016 0.000 0.194 60 E C 0.637 177.193 176.600 -0.074 0.000 1.045 60 E CA 0.465 56.856 56.400 -0.015 0.000 0.868 60 E CB -0.385 29.199 29.700 -0.194 0.000 0.885 60 E HN 0.498 nan 8.360 nan 0.000 0.505 61 Y N 0.994 121.295 120.300 0.002 0.000 2.519 61 Y HA -0.026 4.534 4.550 0.016 0.000 0.287 61 Y C 2.406 178.304 175.900 -0.004 0.000 1.128 61 Y CA 0.282 58.361 58.100 -0.035 0.000 1.282 61 Y CB 0.091 38.472 38.460 -0.131 0.000 1.027 61 Y HN -0.153 nan 8.280 nan 0.000 0.551 62 V N 1.271 121.230 119.914 0.076 0.000 2.250 62 V HA -0.318 3.812 4.120 0.016 0.000 0.253 62 V C -0.372 175.704 176.094 -0.031 0.000 1.065 62 V CA 2.370 64.617 62.300 -0.087 0.000 1.039 62 V CB -1.772 29.670 31.823 -0.636 0.000 0.647 62 V HN 0.295 nan 8.190 nan 0.000 0.446 63 P HA -0.128 nan 4.420 nan 0.000 0.216 63 P C 1.864 179.175 177.300 0.019 0.000 1.150 63 P CA 1.100 64.218 63.100 0.030 0.000 0.837 63 P CB -0.068 31.672 31.700 0.067 0.000 0.786 64 L N -0.869 120.381 121.223 0.046 0.000 2.217 64 L HA 0.033 4.383 4.340 0.016 0.000 0.211 64 L C 2.097 179.068 176.870 0.168 0.000 1.107 64 L CA 1.484 56.342 54.840 0.031 0.000 0.783 64 L CB -1.417 40.657 42.059 0.026 0.000 0.919 64 L HN -0.144 nan 8.230 nan 0.000 0.442 65 A N -0.560 122.410 122.820 0.250 0.000 1.854 65 A HA -0.110 4.220 4.320 0.016 0.000 0.214 65 A C 2.199 179.700 177.584 -0.138 0.000 1.192 65 A CA 1.660 53.728 52.037 0.051 0.000 0.611 65 A CB -0.799 18.230 19.000 0.048 0.000 0.832 65 A HN 0.422 nan 8.150 nan 0.000 0.442 66 L N -0.913 120.206 121.223 -0.173 0.000 2.079 66 L HA -0.196 4.154 4.340 0.016 0.000 0.210 66 L C 2.755 179.518 176.870 -0.177 0.000 1.081 66 L CA 1.732 56.409 54.840 -0.271 0.000 0.752 66 L CB -0.434 41.526 42.059 -0.165 0.000 0.896 66 L HN 0.390 nan 8.230 nan 0.000 0.433 67 R N 0.142 120.570 120.500 -0.121 0.000 2.090 67 R HA -0.069 4.280 4.340 0.016 0.000 0.228 67 R C 2.289 178.468 176.300 -0.201 0.000 1.110 67 R CA 1.724 57.754 56.100 -0.117 0.000 0.973 67 R CB -0.545 29.687 30.300 -0.112 0.000 0.869 67 R HN 0.139 nan 8.270 nan 0.000 0.440 68 S N 0.473 116.027 115.700 -0.244 0.000 2.382 68 S HA -0.167 4.312 4.470 0.016 0.000 0.228 68 S C 1.685 175.995 174.600 -0.483 0.000 1.027 68 S CA 1.299 59.239 58.200 -0.434 0.000 0.991 68 S CB -0.338 62.662 63.200 -0.332 0.000 0.823 68 S HN 0.369 nan 8.310 nan 0.000 0.469 69 Q N 1.631 121.285 119.800 -0.243 0.000 2.096 69 Q HA -0.150 4.200 4.340 0.016 0.000 0.204 69 Q C 1.776 177.674 176.000 -0.171 0.000 0.982 69 Q CA 1.778 57.456 55.803 -0.207 0.000 0.850 69 Q CB -0.345 28.246 28.738 -0.246 0.000 0.901 69 Q HN 0.626 nan 8.270 nan 0.000 0.422 70 E N -0.397 119.752 120.200 -0.085 0.000 2.110 70 E HA -0.165 4.195 4.350 0.016 0.000 0.193 70 E C 2.007 178.607 176.600 -0.000 0.000 0.988 70 E CA 1.183 57.604 56.400 0.036 0.000 0.804 70 E CB -0.140 29.567 29.700 0.011 0.000 0.745 70 E HN 0.383 nan 8.360 nan 0.000 0.458 71 L N -0.729 120.398 121.223 -0.160 0.000 2.072 71 L HA -0.105 4.244 4.340 0.016 0.000 0.205 71 L C 2.218 179.008 176.870 -0.133 0.000 1.079 71 L CA 1.016 55.742 54.840 -0.190 0.000 0.752 71 L CB -0.399 41.436 42.059 -0.373 0.000 0.906 71 L HN 0.263 nan 8.230 nan 0.000 0.436 72 W N -1.136 120.073 121.300 -0.152 0.000 2.363 72 W HA -0.234 4.434 4.660 0.014 0.000 0.296 72 W C 2.453 178.887 176.519 -0.141 0.000 1.212 72 W CA 0.112 57.323 57.345 -0.224 0.000 1.260 72 W CB -0.364 28.862 29.460 -0.389 0.000 1.131 72 W HN 0.055 nan 8.180 nan 0.000 0.530 73 Y N 0.668 121.021 120.300 0.089 0.000 2.274 73 Y HA -0.193 4.366 4.550 0.015 0.000 0.290 73 Y C 2.231 178.173 175.900 0.069 0.000 1.145 73 Y CA 1.250 59.383 58.100 0.055 0.000 1.203 73 Y CB -0.933 37.531 38.460 0.006 0.000 0.984 73 Y HN 0.104 nan 8.280 nan 0.000 0.533 74 E N -0.684 119.644 120.200 0.213 0.000 2.072 74 E HA -0.185 4.175 4.350 0.016 0.000 0.190 74 E C 2.068 178.753 176.600 0.143 0.000 0.982 74 E CA 0.980 57.472 56.400 0.154 0.000 0.803 74 E CB -0.344 29.431 29.700 0.125 0.000 0.755 74 E HN 0.274 nan 8.360 nan 0.000 0.453 75 L N 1.626 122.921 121.223 0.121 0.000 2.046 75 L HA -0.190 4.160 4.340 0.016 0.000 0.208 75 L C 2.261 179.183 176.870 0.086 0.000 1.077 75 L CA 1.823 56.697 54.840 0.058 0.000 0.747 75 L CB -0.322 41.711 42.059 -0.043 0.000 0.896 75 L HN -0.011 nan 8.230 nan 0.000 0.432 76 E N 0.047 120.331 120.200 0.141 0.000 2.114 76 E HA -0.280 4.080 4.350 0.016 0.000 0.199 76 E C 2.067 178.742 176.600 0.125 0.000 1.008 76 E CA 1.875 58.364 56.400 0.148 0.000 0.810 76 E CB -0.113 29.730 29.700 0.237 0.000 0.739 76 E HN 0.485 nan 8.360 nan 0.000 0.456 77 K N -0.329 120.151 120.400 0.132 0.000 2.366 77 K HA -0.038 4.292 4.320 0.016 0.000 0.198 77 K C 1.914 178.574 176.600 0.100 0.000 1.044 77 K CA 0.971 57.323 56.287 0.108 0.000 0.973 77 K CB 0.090 32.652 32.500 0.103 0.000 0.767 77 K HN 0.212 nan 8.250 nan 0.000 0.475 78 E N -0.060 120.205 120.200 0.108 0.000 2.250 78 E HA -0.019 4.340 4.350 0.016 0.000 0.192 78 E C 0.583 177.255 176.600 0.119 0.000 0.986 78 E CA 0.485 56.956 56.400 0.118 0.000 0.849 78 E CB 0.611 30.402 29.700 0.151 0.000 0.797 78 E HN 0.018 nan 8.360 nan 0.000 0.482 79 T N -1.064 113.551 114.554 0.101 0.000 2.940 79 T HA 0.108 4.468 4.350 0.016 0.000 0.288 79 T C 0.616 175.358 174.700 0.070 0.000 1.045 79 T CA -0.782 61.384 62.100 0.110 0.000 1.018 79 T CB 1.089 70.005 68.868 0.081 0.000 1.151 79 T HN 0.193 nan 8.240 nan 0.000 0.529 80 H N 0.429 119.440 119.070 -0.097 0.000 2.553 80 H HA 0.214 4.781 4.556 0.017 0.000 0.265 80 H C 0.176 175.385 175.328 -0.199 0.000 0.964 80 H CA -0.072 55.884 56.048 -0.154 0.000 1.156 80 H CB -0.370 29.268 29.762 -0.205 0.000 1.411 80 H HN 0.451 nan 8.280 nan 0.000 0.558 81 H N 1.691 120.460 119.070 -0.502 0.000 2.562 81 H HA 0.193 4.757 4.556 0.014 0.000 0.352 81 H C -0.004 175.194 175.328 -0.216 0.000 1.125 81 H CA -0.418 55.393 56.048 -0.395 0.000 1.379 81 H CB 1.844 31.378 29.762 -0.381 0.000 1.464 81 H HN 0.080 nan 8.280 nan 0.000 0.563 82 K N 2.473 122.808 120.400 -0.109 0.000 2.379 82 K HA 0.035 4.365 4.320 0.016 0.000 0.284 82 K C 0.512 177.087 176.600 -0.041 0.000 1.044 82 K CA -0.057 56.144 56.287 -0.143 0.000 0.974 82 K CB 0.130 32.389 32.500 -0.402 0.000 0.962 82 K HN 0.395 nan 8.250 nan 0.000 0.474 83 I N 3.851 124.467 120.570 0.077 0.000 2.947 83 I HA 0.190 4.369 4.170 0.016 0.000 0.263 83 I C 0.259 176.507 176.117 0.217 0.000 1.130 83 I CA 0.468 61.829 61.300 0.101 0.000 1.448 83 I CB -0.574 37.462 38.000 0.059 0.000 1.222 83 I HN 0.573 nan 8.210 nan 0.000 0.453 84 F N 0.234 120.231 119.950 0.078 0.000 2.601 84 F HA 0.537 5.073 4.527 0.016 0.000 0.309 84 F C -0.836 175.044 175.800 0.134 0.000 1.089 84 F CA -0.303 57.701 58.000 0.006 0.000 0.940 84 F CB 2.000 40.929 39.000 -0.117 0.000 1.273 84 F HN -0.341 nan 8.300 nan 0.000 0.450 85 T N 4.766 118.836 114.554 -0.807 0.000 2.841 85 T HA 0.228 4.588 4.350 0.016 0.000 0.285 85 T C -0.807 173.299 174.700 -0.990 0.000 0.991 85 T CA -0.756 61.030 62.100 -0.523 0.000 0.966 85 T CB 1.376 70.219 68.868 -0.042 0.000 0.962 85 T HN 0.548 nan 8.240 nan 0.000 0.438 86 K N 3.013 123.072 120.400 -0.568 0.000 2.155 86 K HA 0.117 4.447 4.320 0.016 0.000 0.240 86 K C 1.511 178.101 176.600 -0.017 0.000 1.193 86 K CA -0.128 56.012 56.287 -0.245 0.000 1.104 86 K CB -0.186 32.435 32.500 0.201 0.000 1.558 86 K HN 0.759 nan 8.250 nan 0.000 0.313 87 T N -0.616 113.918 114.554 -0.032 0.000 3.023 87 T HA 0.119 4.479 4.350 0.016 0.000 0.266 87 T C 0.940 175.739 174.700 0.164 0.000 1.093 87 T CA 0.260 62.420 62.100 0.101 0.000 1.129 87 T CB -0.175 68.762 68.868 0.115 0.000 0.899 87 T HN 0.577 nan 8.240 nan 0.000 0.491 88 G N 0.048 108.906 108.800 0.098 0.000 2.733 88 G HA2 0.080 4.050 3.960 0.016 0.000 0.686 88 G HA3 0.080 4.050 3.960 0.016 0.000 0.686 88 G C -0.941 173.976 174.900 0.029 0.000 1.373 88 G CA -0.617 44.502 45.100 0.031 0.000 0.838 88 G HN 0.901 nan 8.290 nan 0.000 0.588 89 V N 1.563 121.391 119.914 -0.144 0.000 2.577 89 V HA 0.683 4.813 4.120 0.016 0.000 0.303 89 V C 0.000 176.121 176.094 0.044 0.000 1.042 89 V CA -0.751 61.515 62.300 -0.056 0.000 0.872 89 V CB 1.595 33.341 31.823 -0.128 0.000 0.998 89 V HN 1.212 nan 8.190 nan 0.000 0.423 90 L N 6.148 127.409 121.223 0.065 0.000 2.295 90 L HA 0.812 5.162 4.340 0.016 0.000 0.285 90 L C -0.639 176.243 176.870 0.021 0.000 1.035 90 L CA 0.073 54.943 54.840 0.050 0.000 0.806 90 L CB 1.720 43.598 42.059 -0.301 0.000 1.214 90 L HN 0.459 nan 8.230 nan 0.000 0.426 91 V N 6.407 126.356 119.914 0.057 0.000 2.487 91 V HA 0.657 4.787 4.120 0.016 0.000 0.298 91 V C -0.556 175.625 176.094 0.144 0.000 1.028 91 V CA -0.384 61.935 62.300 0.031 0.000 0.860 91 V CB 1.253 33.054 31.823 -0.037 0.000 0.991 91 V HN 0.749 nan 8.190 nan 0.000 0.427 92 F N 1.975 122.028 119.950 0.172 0.000 2.745 92 F HA 1.055 5.592 4.527 0.017 0.000 0.316 92 F C -0.086 175.826 175.800 0.187 0.000 1.155 92 F CA -0.927 57.178 58.000 0.174 0.000 0.937 92 F CB 1.542 40.668 39.000 0.210 0.000 1.361 92 F HN 0.877 nan 8.300 nan 0.000 0.472 93 G N -0.389 108.742 108.800 0.552 0.000 2.316 93 G HA2 0.498 4.467 3.960 0.016 0.000 0.296 93 G HA3 0.498 4.467 3.960 0.016 0.000 0.296 93 G C -3.681 170.813 174.900 -0.677 0.000 1.399 93 G CA -1.170 43.954 45.100 0.040 0.000 0.833 93 G HN 0.496 nan 8.290 nan 0.000 0.565 94 P HA 0.209 nan 4.420 nan 0.000 0.267 94 P C -0.149 176.990 177.300 -0.269 0.000 1.205 94 P CA 0.080 62.716 63.100 -0.774 0.000 0.765 94 P CB 0.427 31.882 31.700 -0.408 0.000 0.828 95 K N 2.306 122.625 120.400 -0.135 0.000 2.524 95 K HA 0.151 4.481 4.320 0.016 0.000 0.279 95 K C 1.455 178.038 176.600 -0.028 0.000 0.993 95 K CA 1.017 57.280 56.287 -0.040 0.000 1.030 95 K CB -0.446 32.057 32.500 0.005 0.000 0.891 95 K HN 0.819 nan 8.250 nan 0.000 0.488 96 G N 2.611 111.404 108.800 -0.011 0.000 2.200 96 G HA2 -0.325 3.645 3.960 0.016 0.000 0.267 96 G HA3 -0.325 3.645 3.960 0.016 0.000 0.267 96 G C 0.095 174.994 174.900 -0.003 0.000 0.993 96 G CA 0.823 45.922 45.100 -0.002 0.000 0.701 96 G HN 0.771 nan 8.290 nan 0.000 0.524 97 E N -0.555 119.636 120.200 -0.016 0.000 3.105 97 E HA 0.392 4.752 4.350 0.016 0.000 0.198 97 E C -0.101 176.501 176.600 0.004 0.000 0.976 97 E CA 0.326 56.723 56.400 -0.006 0.000 1.219 97 E CB 1.111 30.803 29.700 -0.013 0.000 1.081 97 E HN 0.239 nan 8.360 nan 0.000 0.464 98 S N 0.146 115.855 115.700 0.016 0.000 2.571 98 S HA 0.468 4.948 4.470 0.016 0.000 0.238 98 S C 0.573 175.211 174.600 0.064 0.000 1.153 98 S CA -0.181 58.051 58.200 0.054 0.000 1.141 98 S CB 0.834 64.073 63.200 0.064 0.000 1.133 98 S HN 0.267 nan 8.310 nan 0.000 0.464 99 A N 4.212 127.076 122.820 0.074 0.000 1.972 99 A HA 0.061 4.391 4.320 0.016 0.000 0.219 99 A C 1.570 179.208 177.584 0.090 0.000 1.169 99 A CA 1.347 53.423 52.037 0.065 0.000 0.635 99 A CB -0.697 18.338 19.000 0.059 0.000 0.810 99 A HN 0.914 nan 8.150 nan 0.000 0.446 100 F N 0.846 120.772 119.950 -0.039 0.000 2.031 100 F HA -0.148 4.388 4.527 0.016 0.000 0.295 100 F C 2.265 178.034 175.800 -0.051 0.000 1.133 100 F CA 2.083 60.043 58.000 -0.066 0.000 1.188 100 F CB -0.696 38.255 39.000 -0.083 0.000 0.974 100 F HN 0.015 nan 8.300 nan 0.000 0.473 101 V N 1.037 120.889 119.914 -0.102 0.000 2.282 101 V HA -0.348 3.781 4.120 0.016 0.000 0.249 101 V C 2.804 178.805 176.094 -0.155 0.000 1.057 101 V CA 2.012 64.193 62.300 -0.199 0.000 1.032 101 V CB -1.810 30.011 31.823 -0.002 0.000 0.645 101 V HN 0.546 nan 8.190 nan 0.000 0.447 102 A N 0.073 122.854 122.820 -0.066 0.000 1.908 102 A HA -0.295 4.035 4.320 0.016 0.000 0.218 102 A C 2.221 179.772 177.584 -0.055 0.000 1.181 102 A CA 2.274 54.288 52.037 -0.038 0.000 0.627 102 A CB -0.533 18.464 19.000 -0.006 0.000 0.818 102 A HN 0.609 nan 8.150 nan 0.000 0.445 103 E N -0.383 119.771 120.200 -0.076 0.000 2.107 103 E HA -0.092 4.268 4.350 0.016 0.000 0.191 103 E C 1.925 178.462 176.600 -0.105 0.000 0.982 103 E CA 1.857 58.221 56.400 -0.060 0.000 0.809 103 E CB -0.608 29.074 29.700 -0.031 0.000 0.756 103 E HN 0.501 nan 8.360 nan 0.000 0.459 104 T N 0.841 115.245 114.554 -0.250 0.000 2.684 104 T HA -0.173 4.187 4.350 0.016 0.000 0.267 104 T C 1.816 176.451 174.700 -0.109 0.000 1.036 104 T CA 1.894 63.838 62.100 -0.261 0.000 1.148 104 T CB -0.242 68.334 68.868 -0.487 0.000 0.863 104 T HN 0.234 nan 8.240 nan 0.000 0.436 105 M N 0.617 120.166 119.600 -0.086 0.000 2.213 105 M HA -0.047 4.443 4.480 0.016 0.000 0.263 105 M C 2.393 178.700 176.300 0.012 0.000 1.062 105 M CA 1.199 56.486 55.300 -0.021 0.000 1.105 105 M CB -0.322 32.272 32.600 -0.010 0.000 1.385 105 M HN 0.063 nan 8.290 nan 0.000 0.417 106 E N 0.719 120.925 120.200 0.011 0.000 2.072 106 E HA -0.058 4.302 4.350 0.016 0.000 0.190 106 E C 2.210 178.860 176.600 0.085 0.000 0.982 106 E CA 1.359 57.782 56.400 0.039 0.000 0.803 106 E CB -0.253 29.468 29.700 0.034 0.000 0.755 106 E HN 0.466 nan 8.360 nan 0.000 0.453 107 A N 1.460 124.340 122.820 0.100 0.000 1.908 107 A HA -0.147 4.183 4.320 0.016 0.000 0.218 107 A C 2.403 180.128 177.584 0.234 0.000 1.181 107 A CA 2.221 54.377 52.037 0.199 0.000 0.627 107 A CB -0.606 18.473 19.000 0.132 0.000 0.818 107 A HN 0.265 nan 8.150 nan 0.000 0.445 108 A N -0.301 122.594 122.820 0.125 0.000 1.972 108 A HA -0.141 4.188 4.320 0.016 0.000 0.219 108 A C 2.093 179.745 177.584 0.113 0.000 1.169 108 A CA 1.786 53.892 52.037 0.116 0.000 0.635 108 A CB -0.343 18.696 19.000 0.064 0.000 0.810 108 A HN 0.603 nan 8.150 nan 0.000 0.446 109 K N -0.607 119.845 120.400 0.087 0.000 2.021 109 K HA -0.096 4.233 4.320 0.016 0.000 0.205 109 K C 2.096 178.721 176.600 0.041 0.000 1.047 109 K CA 1.243 57.564 56.287 0.057 0.000 0.943 109 K CB -0.214 32.309 32.500 0.037 0.000 0.725 109 K HN 0.606 nan 8.250 nan 0.000 0.439 110 E N 0.740 120.962 120.200 0.037 0.000 2.130 110 E HA -0.223 4.137 4.350 0.016 0.000 0.196 110 E C 0.904 177.358 176.600 -0.242 0.000 0.998 110 E CA 1.435 57.778 56.400 -0.095 0.000 0.806 110 E CB 0.067 29.698 29.700 -0.115 0.000 0.738 110 E HN 0.428 nan 8.360 nan 0.000 0.459 111 H N -1.154 117.944 119.070 0.046 0.000 2.520 111 H HA 0.258 4.824 4.556 0.016 0.000 0.284 111 H C 0.075 175.432 175.328 0.048 0.000 1.037 111 H CA 0.561 56.639 56.048 0.049 0.000 1.168 111 H CB 0.897 30.698 29.762 0.066 0.000 1.497 111 H HN -0.024 nan 8.280 nan 0.000 0.547 112 S N 0.860 116.626 115.700 0.110 0.000 3.628 112 S HA -0.175 4.304 4.470 0.016 0.000 0.373 112 S C -0.040 174.621 174.600 0.102 0.000 0.968 112 S CA -0.196 58.055 58.200 0.084 0.000 1.215 112 S CB -1.671 61.564 63.200 0.058 0.000 0.912 112 S HN 0.382 nan 8.310 nan 0.000 0.495 113 L N 1.549 122.843 121.223 0.118 0.000 2.375 113 L HA 0.367 4.716 4.340 0.016 0.000 0.271 113 L C 1.058 177.979 176.870 0.084 0.000 1.107 113 L CA -0.608 54.300 54.840 0.113 0.000 0.806 113 L CB 1.040 43.175 42.059 0.126 0.000 1.146 113 L HN 0.211 nan 8.230 nan 0.000 0.447 114 T N 3.062 117.664 114.554 0.080 0.000 2.738 114 T HA 0.390 4.750 4.350 0.016 0.000 0.293 114 T C -0.007 174.717 174.700 0.040 0.000 0.913 114 T CA -0.313 61.826 62.100 0.064 0.000 1.103 114 T CB 0.327 69.236 68.868 0.069 0.000 0.880 114 T HN 0.453 nan 8.240 nan 0.000 0.526 115 V N 0.489 120.435 119.914 0.054 0.000 3.202 115 V HA 0.793 4.922 4.120 0.016 0.000 0.306 115 V C -1.613 174.551 176.094 0.118 0.000 1.283 115 V CA -1.237 61.096 62.300 0.054 0.000 1.065 115 V CB 2.729 34.578 31.823 0.044 0.000 1.079 115 V HN 0.479 nan 8.190 nan 0.000 0.448 116 D N 1.258 121.773 120.400 0.192 0.000 2.498 116 D HA 0.732 5.381 4.640 0.016 0.000 0.247 116 D C -0.962 175.467 176.300 0.214 0.000 1.070 116 D CA -0.038 54.098 54.000 0.227 0.000 0.842 116 D CB 2.271 43.280 40.800 0.349 0.000 1.361 116 D HN 0.686 nan 8.370 nan 0.000 0.484 117 L N 2.748 124.064 121.223 0.154 0.000 2.325 117 L HA 0.607 4.957 4.340 0.016 0.000 0.281 117 L C -0.318 176.627 176.870 0.126 0.000 1.004 117 L CA -0.728 54.194 54.840 0.137 0.000 0.823 117 L CB 0.997 43.113 42.059 0.096 0.000 1.236 117 L HN 0.212 nan 8.230 nan 0.000 0.415 118 L N 1.301 122.612 121.223 0.147 0.000 2.403 118 L HA 0.868 5.218 4.340 0.016 0.000 0.253 118 L C -1.226 175.716 176.870 0.121 0.000 1.045 118 L CA -0.819 54.091 54.840 0.117 0.000 0.845 118 L CB 2.425 44.553 42.059 0.114 0.000 1.447 118 L HN 0.661 nan 8.230 nan 0.000 0.411 119 E N -0.682 119.570 120.200 0.087 0.000 2.445 119 E HA 0.653 5.013 4.350 0.016 0.000 0.279 119 E C 0.145 176.778 176.600 0.056 0.000 1.018 119 E CA -0.609 55.843 56.400 0.087 0.000 0.816 119 E CB 1.535 31.283 29.700 0.080 0.000 1.356 119 E HN 1.079 nan 8.360 nan 0.000 0.462 120 G N 1.756 110.592 108.800 0.060 0.000 2.672 120 G HA2 -0.461 3.508 3.960 0.016 0.000 0.324 120 G HA3 -0.461 3.508 3.960 0.016 0.000 0.324 120 G C 0.651 175.542 174.900 -0.015 0.000 1.286 120 G CA 1.013 46.127 45.100 0.023 0.000 1.004 120 G HN 0.763 nan 8.290 nan 0.000 0.548 121 D N 0.887 121.274 120.400 -0.022 0.000 2.218 121 D HA -0.006 4.644 4.640 0.016 0.000 0.204 121 D C 2.485 178.761 176.300 -0.039 0.000 0.976 121 D CA 1.668 55.645 54.000 -0.039 0.000 0.853 121 D CB -0.279 40.498 40.800 -0.039 0.000 0.939 121 D HN 0.680 nan 8.370 nan 0.000 0.481 122 E N -0.268 119.916 120.200 -0.026 0.000 2.118 122 E HA -0.161 4.199 4.350 0.016 0.000 0.195 122 E C 2.302 178.875 176.600 -0.044 0.000 0.992 122 E CA 0.626 57.001 56.400 -0.042 0.000 0.804 122 E CB 0.034 29.722 29.700 -0.020 0.000 0.741 122 E HN 0.426 nan 8.360 nan 0.000 0.458 123 I N 1.584 122.171 120.570 0.029 0.000 2.113 123 I HA -0.318 3.862 4.170 0.016 0.000 0.238 123 I C 1.954 178.139 176.117 0.112 0.000 1.070 123 I CA 1.451 62.841 61.300 0.149 0.000 1.332 123 I CB -0.542 37.512 38.000 0.090 0.000 1.044 123 I HN 0.130 nan 8.210 nan 0.000 0.402 124 N N 0.833 119.539 118.700 0.010 0.000 2.094 124 N HA -0.232 4.518 4.740 0.016 0.000 0.191 124 N C 1.792 177.282 175.510 -0.034 0.000 1.023 124 N CA 1.276 54.318 53.050 -0.013 0.000 0.857 124 N CB -0.146 38.305 38.487 -0.061 0.000 1.013 124 N HN 0.365 nan 8.380 nan 0.000 0.426 125 K N 0.831 121.186 120.400 -0.076 0.000 2.025 125 K HA -0.100 4.230 4.320 0.016 0.000 0.207 125 K C 2.227 178.706 176.600 -0.201 0.000 1.049 125 K CA 0.799 57.016 56.287 -0.118 0.000 0.933 125 K CB -0.096 32.334 32.500 -0.116 0.000 0.714 125 K HN 0.134 nan 8.250 nan 0.000 0.438 126 R N -0.122 120.182 120.500 -0.327 0.000 2.081 126 R HA -0.102 4.248 4.340 0.016 0.000 0.235 126 R C 0.039 175.911 176.300 -0.714 0.000 1.131 126 R CA 1.028 56.723 56.100 -0.675 0.000 0.960 126 R CB 0.245 29.827 30.300 -1.198 0.000 0.856 126 R HN 0.176 nan 8.270 nan 0.000 0.436 127 W N 1.632 122.860 121.300 -0.120 0.000 2.453 127 W HA 0.361 5.031 4.660 0.016 0.000 0.298 127 W C -2.573 173.912 176.519 -0.056 0.000 0.983 127 W CA -2.685 54.608 57.345 -0.088 0.000 1.600 127 W CB 0.913 30.296 29.460 -0.127 0.000 1.430 127 W HN -0.044 nan 8.180 nan 0.000 0.422 128 P HA 0.135 nan 4.420 nan 0.000 0.268 128 P C 0.986 178.240 177.300 -0.077 0.000 1.204 128 P CA 1.655 64.743 63.100 -0.021 0.000 0.768 128 P CB 0.958 32.620 31.700 -0.063 0.000 0.842 129 G N 2.313 111.045 108.800 -0.113 0.000 2.307 129 G HA2 -0.169 3.800 3.960 0.016 0.000 0.210 129 G HA3 -0.169 3.800 3.960 0.016 0.000 0.210 129 G C 0.019 174.949 174.900 0.050 0.000 1.005 129 G CA -0.473 44.463 45.100 -0.272 0.000 0.634 129 G HN 0.462 nan 8.290 nan 0.000 0.496 130 I N 2.634 123.280 120.570 0.126 0.000 2.359 130 I HA 0.523 4.702 4.170 0.016 0.000 0.294 130 I C 0.217 176.327 176.117 -0.011 0.000 0.987 130 I CA 0.012 61.386 61.300 0.123 0.000 1.225 130 I CB 1.891 39.982 38.000 0.152 0.000 1.366 130 I HN 0.238 nan 8.210 nan 0.000 0.466 131 T N 3.723 118.224 114.554 -0.088 0.000 3.068 131 T HA 0.547 4.907 4.350 0.016 0.000 0.364 131 T C -0.473 174.053 174.700 -0.291 0.000 1.161 131 T CA -0.702 61.292 62.100 -0.176 0.000 1.155 131 T CB 0.474 69.235 68.868 -0.179 0.000 1.060 131 T HN 0.344 nan 8.240 nan 0.000 0.513 132 V N 0.327 120.039 119.914 -0.337 0.000 2.975 132 V HA 0.860 4.990 4.120 0.016 0.000 0.318 132 V C -2.800 173.034 176.094 -0.434 0.000 1.077 132 V CA -3.033 58.962 62.300 -0.509 0.000 1.000 132 V CB 0.947 32.322 31.823 -0.748 0.000 1.066 132 V HN 0.455 nan 8.190 nan 0.000 0.452 133 P HA 0.220 nan 4.420 nan 0.000 0.270 133 P C 0.498 177.762 177.300 -0.061 0.000 1.223 133 P CA -0.075 62.885 63.100 -0.233 0.000 0.785 133 P CB 0.447 32.069 31.700 -0.129 0.000 0.923 134 E N 0.823 121.020 120.200 -0.004 0.000 2.268 134 E HA -0.166 4.194 4.350 0.016 0.000 0.195 134 E C 0.745 177.404 176.600 0.098 0.000 0.995 134 E CA 0.992 57.410 56.400 0.029 0.000 0.836 134 E CB -0.462 29.244 29.700 0.009 0.000 0.763 134 E HN 0.588 nan 8.360 nan 0.000 0.491 135 N N -0.533 118.266 118.700 0.165 0.000 2.362 135 N HA -0.066 4.684 4.740 0.016 0.000 0.204 135 N C -0.519 175.132 175.510 0.235 0.000 1.166 135 N CA 0.040 53.194 53.050 0.173 0.000 0.831 135 N CB 0.068 38.643 38.487 0.147 0.000 1.008 135 N HN -0.038 nan 8.380 nan 0.000 0.472 136 Y N 1.433 121.747 120.300 0.024 0.000 2.342 136 Y HA 0.349 4.909 4.550 0.016 0.000 0.334 136 Y C 0.020 175.946 175.900 0.043 0.000 1.067 136 Y CA -1.509 56.616 58.100 0.041 0.000 1.128 136 Y CB 0.876 39.324 38.460 -0.021 0.000 1.200 136 Y HN 0.193 nan 8.280 nan 0.000 0.464 137 N N 1.622 120.420 118.700 0.163 0.000 2.381 137 N HA 0.859 5.609 4.740 0.016 0.000 0.294 137 N C -1.607 174.027 175.510 0.207 0.000 1.216 137 N CA -0.832 52.306 53.050 0.146 0.000 0.803 137 N CB 2.118 40.659 38.487 0.091 0.000 1.372 137 N HN 0.614 nan 8.380 nan 0.000 0.500 138 A N -0.081 122.862 122.820 0.204 0.000 2.594 138 A HA 0.719 5.049 4.320 0.016 0.000 0.291 138 A C -1.562 176.146 177.584 0.207 0.000 1.105 138 A CA -0.822 51.368 52.037 0.255 0.000 0.694 138 A CB 1.234 20.443 19.000 0.348 0.000 1.291 138 A HN 0.781 nan 8.150 nan 0.000 0.410 139 I N 0.755 121.439 120.570 0.190 0.000 2.478 139 I HA 0.651 4.831 4.170 0.016 0.000 0.287 139 I C -1.930 174.318 176.117 0.220 0.000 1.042 139 I CA -0.777 60.621 61.300 0.165 0.000 1.067 139 I CB 1.120 39.157 38.000 0.060 0.000 1.233 139 I HN 0.638 nan 8.210 nan 0.000 0.431 140 F N 7.545 127.563 119.950 0.113 0.000 2.427 140 F HA 0.443 4.980 4.527 0.016 0.000 0.346 140 F C -0.211 175.642 175.800 0.088 0.000 1.120 140 F CA -0.545 57.523 58.000 0.114 0.000 1.033 140 F CB 1.317 40.487 39.000 0.283 0.000 1.126 140 F HN 0.509 nan 8.300 nan 0.000 0.462 141 E N 8.813 128.602 120.200 -0.686 0.000 2.103 141 E HA 0.317 4.677 4.350 0.016 0.000 0.254 141 E C -1.995 174.088 176.600 -0.862 0.000 0.940 141 E CA -2.287 53.769 56.400 -0.572 0.000 0.771 141 E CB 0.929 30.433 29.700 -0.328 0.000 1.153 141 E HN 0.383 nan 8.360 nan 0.000 0.428 142 P HA -0.162 nan 4.420 nan 0.000 0.219 142 P C 0.085 177.324 177.300 -0.101 0.000 1.146 142 P CA 1.219 64.059 63.100 -0.432 0.000 0.808 142 P CB 0.178 31.851 31.700 -0.044 0.000 0.779 143 N N -0.382 118.285 118.700 -0.056 0.000 2.412 143 N HA -0.001 4.748 4.740 0.016 0.000 0.184 143 N C 0.862 176.455 175.510 0.139 0.000 1.101 143 N CA -0.158 52.964 53.050 0.120 0.000 0.881 143 N CB 0.053 38.651 38.487 0.186 0.000 0.969 143 N HN 0.239 nan 8.380 nan 0.000 0.459 144 S N -0.743 114.890 115.700 -0.110 0.000 2.707 144 S HA 0.834 5.314 4.470 0.016 0.000 0.276 144 S C 0.493 175.151 174.600 0.097 0.000 1.179 144 S CA -0.232 57.866 58.200 -0.169 0.000 0.992 144 S CB 2.088 65.003 63.200 -0.475 0.000 1.030 144 S HN 0.175 nan 8.310 nan 0.000 0.554 145 G N -0.712 108.197 108.800 0.181 0.000 2.619 145 G HA2 0.467 4.436 3.960 0.016 0.000 0.146 145 G HA3 0.467 4.436 3.960 0.016 0.000 0.146 145 G C -1.690 173.215 174.900 0.008 0.000 1.192 145 G CA -0.089 45.036 45.100 0.041 0.000 1.063 145 G HN 1.050 nan 8.290 nan 0.000 0.538 146 V N 0.974 120.761 119.914 -0.211 0.000 2.604 146 V HA 0.649 4.779 4.120 0.016 0.000 0.305 146 V C -0.361 175.492 176.094 -0.403 0.000 1.043 146 V CA -0.487 61.689 62.300 -0.207 0.000 0.888 146 V CB 1.428 33.161 31.823 -0.150 0.000 0.995 146 V HN 0.555 nan 8.190 nan 0.000 0.429 147 L N 3.987 124.978 121.223 -0.387 0.000 2.325 147 L HA 0.565 4.915 4.340 0.016 0.000 0.278 147 L C -0.947 175.473 176.870 -0.750 0.000 1.023 147 L CA -0.382 54.167 54.840 -0.484 0.000 0.811 147 L CB 1.668 43.463 42.059 -0.440 0.000 1.249 147 L HN 0.502 nan 8.230 nan 0.000 0.431 148 F N 1.172 120.907 119.950 -0.358 0.000 2.425 148 F HA 0.105 4.642 4.527 0.016 0.000 0.354 148 F C 1.638 177.195 175.800 -0.404 0.000 1.162 148 F CA -0.362 57.413 58.000 -0.374 0.000 1.250 148 F CB 0.564 39.374 39.000 -0.317 0.000 1.579 148 F HN 0.621 nan 8.300 nan 0.000 0.589 149 S N 0.484 115.871 115.700 -0.521 0.000 2.368 149 S HA -0.313 4.167 4.470 0.016 0.000 0.226 149 S C 1.732 176.127 174.600 -0.341 0.000 1.044 149 S CA 1.910 59.628 58.200 -0.803 0.000 1.062 149 S CB -0.393 61.925 63.200 -1.471 0.000 0.931 149 S HN 0.660 nan 8.310 nan 0.000 0.440 150 E N 1.544 121.598 120.200 -0.243 0.000 2.077 150 E HA -0.105 4.255 4.350 0.016 0.000 0.193 150 E C 2.119 178.608 176.600 -0.184 0.000 0.989 150 E CA 1.160 57.467 56.400 -0.155 0.000 0.800 150 E CB -0.273 29.373 29.700 -0.089 0.000 0.746 150 E HN 0.505 nan 8.360 nan 0.000 0.452 151 N N 0.406 118.996 118.700 -0.184 0.000 2.166 151 N HA -0.132 4.617 4.740 0.016 0.000 0.186 151 N C 1.745 177.102 175.510 -0.255 0.000 1.019 151 N CA 0.857 53.750 53.050 -0.262 0.000 0.856 151 N CB -0.573 37.815 38.487 -0.166 0.000 0.993 151 N HN 0.199 nan 8.380 nan 0.000 0.426 152 C N 0.667 119.859 119.300 -0.180 0.000 2.436 152 C HA 0.001 4.470 4.460 0.016 0.000 0.277 152 C C 2.721 177.619 174.990 -0.153 0.000 1.241 152 C CA 0.173 59.076 59.018 -0.192 0.000 1.721 152 C CB -1.030 26.659 27.740 -0.085 0.000 2.043 152 C HN 0.408 nan 8.230 nan 0.000 0.472 153 I N 0.310 120.859 120.570 -0.035 0.000 2.226 153 I HA -0.206 3.973 4.170 0.016 0.000 0.245 153 I C 2.824 178.908 176.117 -0.055 0.000 1.100 153 I CA 1.486 62.783 61.300 -0.005 0.000 1.374 153 I CB -0.567 37.345 38.000 -0.146 0.000 1.057 153 I HN 0.328 nan 8.210 nan 0.000 0.413 154 R N 1.162 121.564 120.500 -0.163 0.000 2.091 154 R HA -0.198 4.152 4.340 0.016 0.000 0.238 154 R C 2.331 178.541 176.300 -0.149 0.000 1.136 154 R CA 1.673 57.651 56.100 -0.203 0.000 0.959 154 R CB -0.226 29.829 30.300 -0.407 0.000 0.856 154 R HN 0.369 nan 8.270 nan 0.000 0.437 155 A N -0.033 122.677 122.820 -0.184 0.000 1.873 155 A HA -0.158 4.171 4.320 0.016 0.000 0.215 155 A C 1.895 179.512 177.584 0.056 0.000 1.186 155 A CA 1.090 53.102 52.037 -0.042 0.000 0.616 155 A CB -0.815 18.108 19.000 -0.127 0.000 0.823 155 A HN 0.430 nan 8.150 nan 0.000 0.442 156 Y N -0.061 120.207 120.300 -0.054 0.000 2.207 156 Y HA -0.174 4.383 4.550 0.012 0.000 0.287 156 Y C 2.551 178.487 175.900 0.060 0.000 1.156 156 Y CA 1.379 59.440 58.100 -0.064 0.000 1.182 156 Y CB -0.582 37.818 38.460 -0.100 0.000 0.979 156 Y HN 0.382 nan 8.280 nan 0.000 0.521 157 R N 0.567 121.182 120.500 0.191 0.000 2.066 157 R HA -0.157 4.193 4.340 0.016 0.000 0.232 157 R C 1.967 178.342 176.300 0.124 0.000 1.131 157 R CA 1.830 58.001 56.100 0.119 0.000 0.955 157 R CB -0.155 30.178 30.300 0.056 0.000 0.851 157 R HN 0.377 nan 8.270 nan 0.000 0.432 158 E N 0.372 120.652 120.200 0.133 0.000 2.110 158 E HA -0.183 4.177 4.350 0.016 0.000 0.193 158 E C 2.064 178.762 176.600 0.164 0.000 0.988 158 E CA 1.253 57.741 56.400 0.146 0.000 0.804 158 E CB -0.042 29.771 29.700 0.188 0.000 0.745 158 E HN 0.369 nan 8.360 nan 0.000 0.458 159 L N 0.392 121.747 121.223 0.219 0.000 2.109 159 L HA -0.092 4.257 4.340 0.016 0.000 0.207 159 L C 2.514 179.515 176.870 0.218 0.000 1.086 159 L CA 0.785 55.780 54.840 0.258 0.000 0.760 159 L CB -0.326 41.984 42.059 0.418 0.000 0.910 159 L HN 0.134 nan 8.230 nan 0.000 0.437 160 A N -0.057 122.897 122.820 0.223 0.000 1.872 160 A HA -0.180 4.150 4.320 0.016 0.000 0.214 160 A C 2.176 179.798 177.584 0.064 0.000 1.187 160 A CA 1.344 53.453 52.037 0.120 0.000 0.614 160 A CB -0.361 18.703 19.000 0.107 0.000 0.826 160 A HN 0.389 nan 8.150 nan 0.000 0.442 161 E N -0.153 120.089 120.200 0.071 0.000 2.031 161 E HA -0.152 4.208 4.350 0.016 0.000 0.193 161 E C 2.248 178.878 176.600 0.050 0.000 0.994 161 E CA 0.989 57.418 56.400 0.048 0.000 0.800 161 E CB -0.344 29.385 29.700 0.049 0.000 0.752 161 E HN 0.584 nan 8.360 nan 0.000 0.447 162 A N 1.203 124.062 122.820 0.065 0.000 2.139 162 A HA -0.194 4.135 4.320 0.016 0.000 0.221 162 A C 1.693 179.302 177.584 0.041 0.000 1.159 162 A CA 1.263 53.334 52.037 0.056 0.000 0.662 162 A CB -0.358 18.684 19.000 0.070 0.000 0.796 162 A HN 0.098 nan 8.150 nan 0.000 0.463 163 R N -1.936 118.585 120.500 0.035 0.000 2.609 163 R HA 0.347 4.697 4.340 0.016 0.000 0.326 163 R C 1.140 177.447 176.300 0.012 0.000 1.090 163 R CA 0.463 56.573 56.100 0.016 0.000 1.072 163 R CB 0.174 30.472 30.300 -0.004 0.000 1.330 163 R HN 0.583 nan 8.270 nan 0.000 0.572 164 G N 0.640 109.454 108.800 0.023 0.000 2.279 164 G HA2 -0.308 3.661 3.960 0.016 0.000 0.223 164 G HA3 -0.308 3.661 3.960 0.016 0.000 0.223 164 G C 0.394 175.311 174.900 0.029 0.000 1.015 164 G CA -0.264 44.855 45.100 0.031 0.000 0.621 164 G HN 0.487 nan 8.290 nan 0.000 0.506 165 A N 1.378 124.200 122.820 0.004 0.000 2.566 165 A HA 0.452 4.782 4.320 0.016 0.000 0.245 165 A C 0.550 178.114 177.584 -0.034 0.000 1.056 165 A CA 0.838 52.858 52.037 -0.030 0.000 0.757 165 A CB 0.190 19.169 19.000 -0.035 0.000 0.979 165 A HN 0.268 nan 8.150 nan 0.000 0.508 166 K N 2.118 122.470 120.400 -0.081 0.000 2.185 166 K HA 0.529 4.859 4.320 0.016 0.000 0.269 166 K C -0.813 175.696 176.600 -0.152 0.000 0.987 166 K CA -0.462 55.778 56.287 -0.078 0.000 0.865 166 K CB 1.791 34.275 32.500 -0.027 0.000 1.090 166 K HN 0.377 nan 8.250 nan 0.000 0.450 167 V N 3.696 123.549 119.914 -0.101 0.000 2.495 167 V HA 0.332 4.461 4.120 0.016 0.000 0.298 167 V C -0.645 175.379 176.094 -0.117 0.000 1.031 167 V CA -1.055 61.175 62.300 -0.116 0.000 0.871 167 V CB 1.731 33.513 31.823 -0.068 0.000 0.988 167 V HN 0.493 nan 8.190 nan 0.000 0.432 168 L N 5.967 127.096 121.223 -0.157 0.000 2.301 168 L HA 0.595 4.945 4.340 0.016 0.000 0.278 168 L C 0.568 177.359 176.870 -0.133 0.000 1.022 168 L CA 0.231 54.985 54.840 -0.144 0.000 0.854 168 L CB 1.260 43.185 42.059 -0.222 0.000 1.226 168 L HN 0.902 nan 8.230 nan 0.000 0.429 169 T N 0.087 114.568 114.554 -0.121 0.000 2.816 169 T HA 0.271 4.630 4.350 0.016 0.000 0.282 169 T C 0.435 175.032 174.700 -0.171 0.000 0.993 169 T CA -0.264 61.708 62.100 -0.215 0.000 0.994 169 T CB 0.297 68.978 68.868 -0.311 0.000 1.025 169 T HN 0.620 nan 8.240 nan 0.000 0.529 170 H N -1.141 117.858 119.070 -0.118 0.000 2.484 170 H HA -0.125 4.441 4.556 0.017 0.000 0.321 170 H C -0.382 174.825 175.328 -0.202 0.000 1.065 170 H CA 1.135 57.065 56.048 -0.197 0.000 1.118 170 H CB -2.354 27.345 29.762 -0.105 0.000 1.511 170 H HN 0.690 nan 8.280 nan 0.000 0.403 171 T N 0.967 115.426 114.554 -0.159 0.000 2.963 171 T HA 0.264 4.624 4.350 0.016 0.000 0.328 171 T C 0.586 175.169 174.700 -0.194 0.000 1.048 171 T CA -0.721 61.299 62.100 -0.132 0.000 1.033 171 T CB 1.337 70.154 68.868 -0.084 0.000 1.010 171 T HN 0.277 nan 8.240 nan 0.000 0.469 172 R N 3.196 123.567 120.500 -0.214 0.000 2.248 172 R HA 0.392 4.742 4.340 0.016 0.000 0.337 172 R C -0.259 175.942 176.300 -0.166 0.000 1.085 172 R CA -0.287 55.668 56.100 -0.242 0.000 0.934 172 R CB 0.047 30.188 30.300 -0.265 0.000 1.034 172 R HN 0.389 nan 8.270 nan 0.000 0.465 173 V N 5.652 125.470 119.914 -0.159 0.000 2.450 173 V HA -0.045 4.085 4.120 0.016 0.000 0.281 173 V C 0.907 176.858 176.094 -0.239 0.000 1.019 173 V CA 0.675 62.868 62.300 -0.179 0.000 1.062 173 V CB 1.021 32.736 31.823 -0.180 0.000 0.979 173 V HN 0.910 nan 8.190 nan 0.000 0.477 174 E N 2.422 122.487 120.200 -0.225 0.000 2.216 174 E HA 0.086 4.446 4.350 0.016 0.000 0.192 174 E C 0.133 176.573 176.600 -0.267 0.000 0.973 174 E CA 0.324 56.608 56.400 -0.193 0.000 0.851 174 E CB 0.466 30.097 29.700 -0.114 0.000 0.804 174 E HN 0.730 nan 8.360 nan 0.000 0.477 175 D N -1.415 118.758 120.400 -0.378 0.000 2.609 175 D HA 0.285 4.935 4.640 0.016 0.000 0.239 175 D C -1.666 174.324 176.300 -0.516 0.000 1.229 175 D CA -0.644 53.129 54.000 -0.377 0.000 0.808 175 D CB 1.264 41.985 40.800 -0.132 0.000 1.448 175 D HN -0.239 nan 8.370 nan 0.000 0.433 176 F N 0.734 120.712 119.950 0.048 0.000 2.522 176 F HA 0.416 4.952 4.527 0.015 0.000 0.324 176 F C 0.230 176.048 175.800 0.029 0.000 1.077 176 F CA -0.788 57.240 58.000 0.046 0.000 0.944 176 F CB 1.654 40.692 39.000 0.064 0.000 1.175 176 F HN -0.009 nan 8.300 nan 0.000 0.468 177 D N 2.930 123.460 120.400 0.216 0.000 2.363 177 D HA 0.243 4.893 4.640 0.016 0.000 0.258 177 D C -1.242 175.084 176.300 0.043 0.000 1.259 177 D CA -0.211 53.848 54.000 0.098 0.000 0.921 177 D CB 0.718 41.557 40.800 0.065 0.000 1.201 177 D HN 0.485 nan 8.370 nan 0.000 0.524 178 I N 1.007 121.551 120.570 -0.043 0.000 2.336 178 I HA 0.584 4.764 4.170 0.016 0.000 0.292 178 I C -0.123 175.843 176.117 -0.251 0.000 0.991 178 I CA -0.201 60.995 61.300 -0.174 0.000 1.227 178 I CB 1.366 39.166 38.000 -0.333 0.000 1.366 178 I HN 0.140 nan 8.210 nan 0.000 0.466 179 S N 6.104 121.713 115.700 -0.151 0.000 2.745 179 S HA 0.630 5.109 4.470 0.016 0.000 0.292 179 S C -1.810 172.720 174.600 -0.117 0.000 1.133 179 S CA -1.264 56.869 58.200 -0.112 0.000 0.998 179 S CB 1.077 64.249 63.200 -0.046 0.000 1.087 179 S HN 0.668 nan 8.310 nan 0.000 0.551 180 P HA 0.068 nan 4.420 nan 0.000 0.242 180 P C -0.007 177.287 177.300 -0.011 0.000 1.197 180 P CA 0.872 63.956 63.100 -0.027 0.000 0.765 180 P CB -0.168 31.530 31.700 -0.003 0.000 0.936 181 D N -1.931 118.463 120.400 -0.010 0.000 2.497 181 D HA 0.036 4.686 4.640 0.016 0.000 0.256 181 D C 0.242 176.559 176.300 0.029 0.000 1.273 181 D CA -0.014 53.992 54.000 0.009 0.000 0.812 181 D CB 0.285 41.090 40.800 0.007 0.000 1.190 181 D HN 0.168 nan 8.370 nan 0.000 0.524 182 S N -0.283 115.432 115.700 0.025 0.000 2.672 182 S HA 0.712 5.192 4.470 0.016 0.000 0.271 182 S C -1.174 173.455 174.600 0.047 0.000 1.171 182 S CA -0.229 58.013 58.200 0.070 0.000 0.817 182 S CB 1.819 65.071 63.200 0.087 0.000 1.150 182 S HN 0.513 nan 8.310 nan 0.000 0.478 183 V N -1.459 118.509 119.914 0.089 0.000 3.012 183 V HA 0.894 5.024 4.120 0.016 0.000 0.307 183 V C -1.037 175.133 176.094 0.127 0.000 1.166 183 V CA -0.741 61.606 62.300 0.079 0.000 0.974 183 V CB 1.348 33.212 31.823 0.069 0.000 1.040 183 V HN 1.289 nan 8.190 nan 0.000 0.428 184 K N 2.797 123.277 120.400 0.133 0.000 2.477 184 K HA 0.858 5.188 4.320 0.016 0.000 0.255 184 K C -1.442 175.261 176.600 0.172 0.000 0.952 184 K CA -0.867 55.508 56.287 0.147 0.000 0.826 184 K CB 2.674 35.233 32.500 0.098 0.000 1.331 184 K HN 1.043 nan 8.250 nan 0.000 0.437 185 I N -1.361 119.305 120.570 0.160 0.000 2.969 185 I HA 0.558 4.738 4.170 0.016 0.000 0.307 185 I C -1.320 174.828 176.117 0.051 0.000 1.149 185 I CA -0.898 60.463 61.300 0.102 0.000 1.008 185 I CB 2.455 40.538 38.000 0.138 0.000 1.232 185 I HN 0.560 nan 8.210 nan 0.000 0.435 186 E N 2.327 122.500 120.200 -0.045 0.000 2.199 186 E HA 0.573 4.933 4.350 0.016 0.000 0.265 186 E C -1.152 175.421 176.600 -0.046 0.000 0.882 186 E CA -0.713 55.663 56.400 -0.039 0.000 0.759 186 E CB 2.479 32.141 29.700 -0.064 0.000 1.148 186 E HN 0.816 nan 8.360 nan 0.000 0.412 187 T N -1.654 112.900 114.554 -0.001 0.000 2.903 187 T HA 0.508 4.867 4.350 0.016 0.000 0.299 187 T C 0.717 175.414 174.700 -0.005 0.000 1.093 187 T CA -0.569 61.530 62.100 -0.001 0.000 1.002 187 T CB 1.671 70.575 68.868 0.059 0.000 1.127 187 T HN 0.350 nan 8.240 nan 0.000 0.488 188 A N 1.255 124.063 122.820 -0.021 0.000 2.234 188 A HA -0.031 4.298 4.320 0.016 0.000 0.216 188 A C 1.462 179.045 177.584 -0.003 0.000 1.167 188 A CA 1.211 53.236 52.037 -0.020 0.000 0.698 188 A CB -1.080 17.902 19.000 -0.029 0.000 0.779 188 A HN 0.901 nan 8.150 nan 0.000 0.475 189 N N -0.889 117.826 118.700 0.025 0.000 2.273 189 N HA 0.397 5.147 4.740 0.016 0.000 0.231 189 N C 0.562 176.101 175.510 0.048 0.000 1.134 189 N CA 0.163 53.245 53.050 0.054 0.000 0.856 189 N CB 0.520 39.065 38.487 0.097 0.000 1.068 189 N HN 0.577 nan 8.380 nan 0.000 0.510 190 G N 0.011 108.802 108.800 -0.015 0.000 2.447 190 G HA2 -0.154 3.816 3.960 0.016 0.000 0.220 190 G HA3 -0.154 3.816 3.960 0.016 0.000 0.220 190 G C -1.141 173.655 174.900 -0.174 0.000 1.261 190 G CA -0.868 44.158 45.100 -0.123 0.000 1.000 190 G HN 0.128 nan 8.290 nan 0.000 0.515 191 S N -0.976 114.493 115.700 -0.385 0.000 2.599 191 S HA 0.884 5.364 4.470 0.016 0.000 0.287 191 S C -1.484 172.758 174.600 -0.597 0.000 1.105 191 S CA -0.496 57.528 58.200 -0.293 0.000 0.899 191 S CB 1.868 64.989 63.200 -0.132 0.000 1.100 191 S HN 0.736 nan 8.310 nan 0.000 0.482 192 Y N 0.145 120.491 120.300 0.077 0.000 2.588 192 Y HA 0.675 5.235 4.550 0.017 0.000 0.343 192 Y C 0.394 176.382 175.900 0.146 0.000 1.065 192 Y CA -0.876 57.305 58.100 0.135 0.000 1.038 192 Y CB 2.106 40.678 38.460 0.186 0.000 1.297 192 Y HN 0.736 nan 8.280 nan 0.000 0.467 193 T N -0.887 113.877 114.554 0.350 0.000 2.883 193 T HA 1.000 5.360 4.350 0.016 0.000 0.296 193 T C -0.836 174.009 174.700 0.241 0.000 1.117 193 T CA -0.406 61.874 62.100 0.300 0.000 1.006 193 T CB 2.123 71.176 68.868 0.310 0.000 1.191 193 T HN 1.314 nan 8.240 nan 0.000 0.508 194 A N 0.710 123.630 122.820 0.167 0.000 2.467 194 A HA 0.663 4.992 4.320 0.016 0.000 0.301 194 A C -0.603 177.040 177.584 0.098 0.000 1.126 194 A CA -0.591 51.391 52.037 -0.092 0.000 0.632 194 A CB 0.394 19.380 19.000 -0.024 0.000 1.331 194 A HN 0.681 nan 8.150 nan 0.000 0.482 195 D N 0.246 120.670 120.400 0.040 0.000 2.327 195 D HA 0.190 4.839 4.640 0.016 0.000 0.205 195 D C -0.039 176.290 176.300 0.047 0.000 0.989 195 D CA 1.148 55.200 54.000 0.086 0.000 0.873 195 D CB 0.348 41.202 40.800 0.090 0.000 0.955 195 D HN 0.286 nan 8.370 nan 0.000 0.515 196 K N 0.283 120.699 120.400 0.027 0.000 2.502 196 K HA 0.503 4.833 4.320 0.016 0.000 0.257 196 K C -1.281 175.327 176.600 0.013 0.000 0.938 196 K CA -0.867 55.431 56.287 0.018 0.000 0.819 196 K CB 2.980 35.486 32.500 0.009 0.000 1.333 196 K HN -0.070 nan 8.250 nan 0.000 0.434 197 L N 2.184 123.414 121.223 0.012 0.000 2.381 197 L HA 0.623 4.972 4.340 0.016 0.000 0.268 197 L C -1.341 175.526 176.870 -0.005 0.000 0.997 197 L CA -0.509 54.335 54.840 0.006 0.000 0.818 197 L CB 1.487 43.549 42.059 0.005 0.000 1.310 197 L HN 0.596 nan 8.230 nan 0.000 0.416 198 I N 4.966 125.530 120.570 -0.011 0.000 2.466 198 I HA 0.466 4.645 4.170 0.016 0.000 0.289 198 I C -1.071 175.042 176.117 -0.006 0.000 1.026 198 I CA -0.865 60.428 61.300 -0.011 0.000 1.078 198 I CB 2.083 40.072 38.000 -0.018 0.000 1.249 198 I HN 0.225 nan 8.210 nan 0.000 0.429 199 V N 4.666 124.572 119.914 -0.012 0.000 2.384 199 V HA 0.522 4.652 4.120 0.016 0.000 0.287 199 V C -0.060 176.065 176.094 0.051 0.000 1.020 199 V CA -0.435 61.865 62.300 0.000 0.000 0.850 199 V CB 1.350 33.122 31.823 -0.085 0.000 0.987 199 V HN 0.863 nan 8.190 nan 0.000 0.436 200 S N 3.795 119.550 115.700 0.092 0.000 2.488 200 S HA 0.447 4.927 4.470 0.016 0.000 0.151 200 S C -0.313 174.389 174.600 0.170 0.000 1.401 200 S CA -0.613 57.666 58.200 0.132 0.000 1.221 200 S CB 0.458 63.717 63.200 0.098 0.000 1.407 200 S HN 0.571 nan 8.310 nan 0.000 0.406 201 M N 2.208 121.936 119.600 0.214 0.000 2.419 201 M HA 0.342 4.831 4.480 0.016 0.000 0.252 201 M C 1.530 178.065 176.300 0.391 0.000 1.143 201 M CA 0.362 55.828 55.300 0.278 0.000 0.985 201 M CB 0.001 32.776 32.600 0.291 0.000 1.489 201 M HN 0.955 nan 8.290 nan 0.000 0.484 202 G N 1.681 110.678 108.800 0.328 0.000 2.651 202 G HA2 -0.434 3.536 3.960 0.016 0.000 0.315 202 G HA3 -0.434 3.536 3.960 0.016 0.000 0.315 202 G C 0.976 176.061 174.900 0.308 0.000 1.258 202 G CA 0.711 46.014 45.100 0.339 0.000 1.002 202 G HN 0.490 nan 8.290 nan 0.000 0.551 203 A N -1.308 121.678 122.820 0.276 0.000 1.958 203 A HA -0.123 4.207 4.320 0.016 0.000 0.221 203 A C 2.201 179.771 177.584 -0.024 0.000 1.178 203 A CA 2.507 54.557 52.037 0.023 0.000 0.642 203 A CB -0.653 18.188 19.000 -0.265 0.000 0.816 203 A HN 0.781 nan 8.150 nan 0.000 0.453 204 W N 0.038 121.413 121.300 0.125 0.000 2.699 204 W HA -0.050 4.621 4.660 0.018 0.000 0.249 204 W C 1.768 178.350 176.519 0.105 0.000 1.280 204 W CA 0.677 58.089 57.345 0.112 0.000 1.345 204 W CB -0.739 28.797 29.460 0.127 0.000 1.128 204 W HN 0.604 nan 8.180 nan 0.000 0.642 205 N N 0.647 119.518 118.700 0.286 0.000 2.104 205 N HA -0.195 4.555 4.740 0.016 0.000 0.190 205 N C 2.010 177.600 175.510 0.134 0.000 1.024 205 N CA 2.132 55.300 53.050 0.196 0.000 0.853 205 N CB -0.329 38.243 38.487 0.142 0.000 1.008 205 N HN -0.055 nan 8.380 nan 0.000 0.424 206 S N 0.685 116.438 115.700 0.088 0.000 2.440 206 S HA -0.133 4.347 4.470 0.016 0.000 0.240 206 S C 1.470 176.101 174.600 0.052 0.000 1.014 206 S CA 1.076 59.300 58.200 0.041 0.000 0.980 206 S CB -0.102 63.091 63.200 -0.011 0.000 0.775 206 S HN 0.318 nan 8.310 nan 0.000 0.499 207 K N -0.513 119.943 120.400 0.093 0.000 2.370 207 K HA 0.351 4.681 4.320 0.016 0.000 0.194 207 K C 0.591 177.280 176.600 0.148 0.000 1.070 207 K CA 0.068 56.420 56.287 0.107 0.000 0.998 207 K CB 0.187 32.758 32.500 0.118 0.000 0.911 207 K HN 0.217 nan 8.250 nan 0.000 0.533 208 L N 0.591 121.932 121.223 0.196 0.000 2.766 208 L HA 0.194 4.544 4.340 0.016 0.000 0.242 208 L C 1.264 178.292 176.870 0.264 0.000 1.136 208 L CA 0.535 55.516 54.840 0.236 0.000 0.933 208 L CB 0.256 42.486 42.059 0.286 0.000 1.241 208 L HN 0.038 nan 8.230 nan 0.000 0.522 209 L N -0.714 120.612 121.223 0.173 0.000 2.465 209 L HA -0.084 4.266 4.340 0.016 0.000 0.224 209 L C 2.439 179.377 176.870 0.113 0.000 1.145 209 L CA 0.978 55.886 54.840 0.113 0.000 0.834 209 L CB -0.369 41.715 42.059 0.042 0.000 0.944 209 L HN 0.437 nan 8.230 nan 0.000 0.451 210 S N -0.585 115.190 115.700 0.126 0.000 2.368 210 S HA -0.142 4.338 4.470 0.016 0.000 0.224 210 S C 1.780 176.475 174.600 0.158 0.000 1.029 210 S CA 0.543 58.810 58.200 0.113 0.000 0.988 210 S CB -0.233 63.023 63.200 0.093 0.000 0.838 210 S HN 0.258 nan 8.310 nan 0.000 0.462 211 K N 1.195 121.724 120.400 0.216 0.000 2.589 211 K HA 0.147 4.477 4.320 0.016 0.000 0.195 211 K C 0.869 177.687 176.600 0.362 0.000 1.040 211 K CA 0.486 56.941 56.287 0.280 0.000 0.950 211 K CB -0.484 32.207 32.500 0.317 0.000 0.781 211 K HN 0.506 nan 8.250 nan 0.000 0.486 212 L N 0.230 121.617 121.223 0.273 0.000 3.229 212 L HA 0.139 4.489 4.340 0.016 0.000 0.286 212 L C 0.082 177.134 176.870 0.305 0.000 1.239 212 L CA -0.277 54.717 54.840 0.257 0.000 1.035 212 L CB 0.002 42.128 42.059 0.110 0.000 1.408 212 L HN 0.252 nan 8.230 nan 0.000 0.593 213 N N 1.929 120.752 118.700 0.205 0.000 2.681 213 N HA -0.175 4.575 4.740 0.016 0.000 0.259 213 N C -1.205 174.377 175.510 0.120 0.000 1.066 213 N CA 0.482 53.628 53.050 0.161 0.000 0.717 213 N CB -0.597 37.993 38.487 0.172 0.000 0.885 213 N HN 0.308 nan 8.380 nan 0.000 0.547 214 L N 1.017 122.274 121.223 0.057 0.000 2.464 214 L HA 0.357 4.707 4.340 0.016 0.000 0.266 214 L C -0.615 176.258 176.870 0.005 0.000 0.965 214 L CA -0.808 54.024 54.840 -0.014 0.000 0.833 214 L CB 1.956 43.952 42.059 -0.105 0.000 1.296 214 L HN 0.020 nan 8.230 nan 0.000 0.405 215 D N 4.178 124.577 120.400 -0.002 0.000 2.432 215 D HA 0.481 5.130 4.640 0.016 0.000 0.265 215 D C -0.942 175.356 176.300 -0.003 0.000 1.160 215 D CA -0.024 53.980 54.000 0.006 0.000 0.911 215 D CB 0.565 41.372 40.800 0.012 0.000 1.052 215 D HN 0.268 nan 8.370 nan 0.000 0.508 216 I N 3.135 123.701 120.570 -0.005 0.000 2.436 216 I HA 0.324 4.503 4.170 0.016 0.000 0.289 216 I C -2.097 174.021 176.117 0.001 0.000 1.010 216 I CA -2.295 59.001 61.300 -0.007 0.000 1.098 216 I CB 2.229 40.217 38.000 -0.019 0.000 1.266 216 I HN 0.057 nan 8.210 nan 0.000 0.434 217 P HA 0.254 nan 4.420 nan 0.000 0.269 217 P C -1.092 176.214 177.300 0.010 0.000 1.263 217 P CA 0.171 63.275 63.100 0.005 0.000 0.813 217 P CB 0.186 31.891 31.700 0.009 0.000 0.868 218 L N 3.400 124.625 121.223 0.004 0.000 2.372 218 L HA 0.365 4.715 4.340 0.016 0.000 0.273 218 L C 0.028 176.887 176.870 -0.019 0.000 0.989 218 L CA -0.808 54.038 54.840 0.011 0.000 0.841 218 L CB 2.048 44.117 42.059 0.016 0.000 1.225 218 L HN 0.166 nan 8.230 nan 0.000 0.414 219 Q N 5.643 125.438 119.800 -0.009 0.000 2.398 219 Q HA 0.411 4.760 4.340 0.016 0.000 0.251 219 Q C -2.560 173.310 176.000 -0.215 0.000 0.999 219 Q CA -1.923 53.796 55.803 -0.139 0.000 0.874 219 Q CB 1.555 30.211 28.738 -0.135 0.000 1.215 219 Q HN 0.177 nan 8.270 nan 0.000 0.470 220 P HA 0.131 nan 4.420 nan 0.000 0.276 220 P C -1.380 175.664 177.300 -0.427 0.000 1.235 220 P CA 0.108 63.076 63.100 -0.219 0.000 0.772 220 P CB 0.411 31.976 31.700 -0.225 0.000 0.871 221 Y N 0.887 121.126 120.300 -0.102 0.000 2.462 221 Y HA 0.437 4.996 4.550 0.016 0.000 0.346 221 Y C 0.906 176.655 175.900 -0.251 0.000 0.976 221 Y CA -0.895 57.080 58.100 -0.208 0.000 1.044 221 Y CB 2.057 40.363 38.460 -0.257 0.000 1.230 221 Y HN 0.178 nan 8.280 nan 0.000 0.455 222 R N 3.240 123.654 120.500 -0.143 0.000 2.216 222 R HA 0.277 4.627 4.340 0.016 0.000 0.332 222 R C -1.201 174.941 176.300 -0.263 0.000 1.056 222 R CA -0.311 55.690 56.100 -0.166 0.000 0.901 222 R CB 0.394 30.599 30.300 -0.158 0.000 1.039 222 R HN 0.623 nan 8.270 nan 0.000 0.456 223 Q N 4.347 124.007 119.800 -0.234 0.000 2.325 223 Q HA 0.257 4.607 4.340 0.016 0.000 0.270 223 Q C -0.433 175.534 176.000 -0.055 0.000 1.020 223 Q CA -0.732 54.898 55.803 -0.289 0.000 0.785 223 Q CB 2.136 30.509 28.738 -0.610 0.000 1.259 223 Q HN 0.583 nan 8.270 nan 0.000 0.452 224 V N -0.354 119.575 119.914 0.025 0.000 2.975 224 V HA 0.916 5.046 4.120 0.016 0.000 0.318 224 V C 0.065 176.300 176.094 0.235 0.000 1.077 224 V CA -0.818 61.604 62.300 0.204 0.000 1.000 224 V CB 1.809 33.796 31.823 0.273 0.000 1.066 224 V HN 0.498 nan 8.190 nan 0.000 0.452 225 V N -0.637 119.445 119.914 0.280 0.000 2.925 225 V HA 1.028 5.158 4.120 0.016 0.000 0.311 225 V C 0.042 176.171 176.094 0.058 0.000 1.104 225 V CA 0.038 62.415 62.300 0.129 0.000 0.954 225 V CB 1.213 33.045 31.823 0.014 0.000 1.022 225 V HN 1.522 nan 8.190 nan 0.000 0.427 226 G N 2.027 110.819 108.800 -0.013 0.000 2.542 226 G HA2 0.727 4.697 3.960 0.016 0.000 0.311 226 G HA3 0.727 4.697 3.960 0.016 0.000 0.311 226 G C -1.581 173.024 174.900 -0.492 0.000 1.298 226 G CA -0.691 44.210 45.100 -0.332 0.000 0.973 226 G HN 0.626 nan 8.290 nan 0.000 0.487 227 F N 1.062 120.585 119.950 -0.711 0.000 2.404 227 F HA 0.565 5.101 4.527 0.016 0.000 0.354 227 F C -0.309 175.060 175.800 -0.719 0.000 1.122 227 F CA -0.505 57.223 58.000 -0.452 0.000 1.080 227 F CB 1.602 40.437 39.000 -0.275 0.000 1.131 227 F HN 0.220 nan 8.300 nan 0.000 0.471 228 F N 0.932 120.926 119.950 0.074 0.000 2.522 228 F HA 0.367 4.904 4.527 0.016 0.000 0.324 228 F C 0.187 175.986 175.800 -0.001 0.000 1.077 228 F CA -1.262 56.747 58.000 0.016 0.000 0.944 228 F CB 1.372 40.352 39.000 -0.032 0.000 1.175 228 F HN 0.305 nan 8.300 nan 0.000 0.468 229 E N 1.421 121.709 120.200 0.147 0.000 2.376 229 E HA 0.390 4.749 4.350 0.016 0.000 0.266 229 E C -1.060 175.569 176.600 0.049 0.000 1.009 229 E CA 0.271 56.718 56.400 0.078 0.000 0.902 229 E CB 0.562 30.296 29.700 0.056 0.000 0.972 229 E HN 0.592 nan 8.360 nan 0.000 0.439 230 S N 2.975 118.688 115.700 0.022 0.000 2.704 230 S HA 0.245 4.725 4.470 0.016 0.000 0.296 230 S C -1.260 173.376 174.600 0.061 0.000 1.138 230 S CA -0.973 57.212 58.200 -0.024 0.000 0.875 230 S CB 1.133 64.253 63.200 -0.134 0.000 1.151 230 S HN 0.629 nan 8.310 nan 0.000 0.500 231 D N 1.460 121.945 120.400 0.143 0.000 2.402 231 D HA 0.137 4.787 4.640 0.016 0.000 0.235 231 D C 0.890 177.287 176.300 0.161 0.000 1.226 231 D CA -0.080 54.011 54.000 0.151 0.000 0.918 231 D CB 0.377 41.282 40.800 0.174 0.000 1.043 231 D HN 0.334 nan 8.370 nan 0.000 0.506 232 E N 1.575 121.831 120.200 0.093 0.000 2.209 232 E HA -0.172 4.187 4.350 0.016 0.000 0.196 232 E C 1.686 178.311 176.600 0.041 0.000 0.993 232 E CA 0.826 57.269 56.400 0.073 0.000 0.819 232 E CB -0.123 29.612 29.700 0.058 0.000 0.745 232 E HN 0.599 nan 8.360 nan 0.000 0.477 233 S N -0.245 115.468 115.700 0.020 0.000 2.555 233 S HA -0.002 4.477 4.470 0.016 0.000 0.230 233 S C 1.584 176.153 174.600 -0.051 0.000 0.978 233 S CA 0.640 58.837 58.200 -0.005 0.000 0.934 233 S CB 0.151 63.346 63.200 -0.008 0.000 0.766 233 S HN 0.152 nan 8.310 nan 0.000 0.533 234 K N -0.966 119.360 120.400 -0.124 0.000 2.443 234 K HA 0.258 4.588 4.320 0.016 0.000 0.200 234 K C 0.323 176.605 176.600 -0.529 0.000 1.278 234 K CA 0.273 56.350 56.287 -0.348 0.000 0.925 234 K CB 0.273 32.392 32.500 -0.636 0.000 1.225 234 K HN 0.406 nan 8.250 nan 0.000 0.514 235 Y N 0.743 120.899 120.300 -0.240 0.000 2.507 235 Y HA 0.262 4.822 4.550 0.016 0.000 0.254 235 Y C 0.711 176.543 175.900 -0.113 0.000 1.171 235 Y CA -0.462 57.346 58.100 -0.488 0.000 1.238 235 Y CB 0.962 39.053 38.460 -0.614 0.000 1.148 235 Y HN -0.148 nan 8.280 nan 0.000 0.525 236 S N 0.819 116.574 115.700 0.091 0.000 2.580 236 S HA -0.009 4.471 4.470 0.016 0.000 0.274 236 S C 1.398 176.056 174.600 0.097 0.000 1.329 236 S CA -0.327 57.920 58.200 0.078 0.000 1.036 236 S CB 0.609 63.851 63.200 0.070 0.000 0.919 236 S HN 0.526 nan 8.310 nan 0.000 0.515 237 N N 3.059 121.753 118.700 -0.010 0.000 2.205 237 N HA -0.139 4.610 4.740 0.016 0.000 0.186 237 N C 0.873 176.450 175.510 0.112 0.000 1.015 237 N CA 1.972 55.031 53.050 0.015 0.000 0.862 237 N CB -0.230 38.236 38.487 -0.035 0.000 0.986 237 N HN 0.644 nan 8.380 nan 0.000 0.429 238 D N -0.403 120.061 120.400 0.105 0.000 2.263 238 D HA -0.122 4.528 4.640 0.016 0.000 0.208 238 D C 0.814 177.172 176.300 0.097 0.000 0.971 238 D CA 0.665 54.728 54.000 0.104 0.000 0.867 238 D CB 0.021 40.875 40.800 0.090 0.000 0.929 238 D HN 0.383 nan 8.370 nan 0.000 0.492 239 I N 0.556 121.190 120.570 0.106 0.000 3.816 239 I HA 0.013 4.193 4.170 0.016 0.000 0.334 239 I C -0.546 175.656 176.117 0.141 0.000 1.551 239 I CA 0.025 61.385 61.300 0.099 0.000 1.153 239 I CB -0.057 37.986 38.000 0.072 0.000 1.197 239 I HN -0.243 nan 8.210 nan 0.000 0.439 240 D N 0.191 120.689 120.400 0.163 0.000 3.041 240 D HA -0.305 4.345 4.640 0.016 0.000 0.220 240 D C 0.223 176.679 176.300 0.259 0.000 1.157 240 D CA 0.703 54.822 54.000 0.199 0.000 0.876 240 D CB -1.648 39.254 40.800 0.170 0.000 1.107 240 D HN 0.349 nan 8.370 nan 0.000 0.422 241 F N 1.589 121.614 119.950 0.124 0.000 2.538 241 F HA 0.245 4.781 4.527 0.016 0.000 0.371 241 F C -1.568 174.277 175.800 0.074 0.000 1.087 241 F CA -0.934 57.127 58.000 0.101 0.000 1.250 241 F CB 0.806 39.845 39.000 0.064 0.000 1.110 241 F HN -0.147 nan 8.300 nan 0.000 0.570 242 P HA 0.272 nan 4.420 nan 0.000 0.280 242 P C -0.592 176.615 177.300 -0.155 0.000 1.272 242 P CA -0.405 62.521 63.100 -0.290 0.000 0.819 242 P CB 1.107 32.586 31.700 -0.369 0.000 1.122 243 G N -0.187 108.585 108.800 -0.045 0.000 2.537 243 G HA2 0.567 4.537 3.960 0.016 0.000 0.273 243 G HA3 0.567 4.537 3.960 0.016 0.000 0.273 243 G C -0.960 173.896 174.900 -0.073 0.000 1.189 243 G CA -0.464 44.555 45.100 -0.135 0.000 0.881 243 G HN 0.563 nan 8.290 nan 0.000 0.535 244 F N -1.787 117.970 119.950 -0.322 0.000 2.693 244 F HA 0.750 5.287 4.527 0.017 0.000 0.309 244 F C -0.811 174.837 175.800 -0.253 0.000 1.129 244 F CA -1.824 56.011 58.000 -0.275 0.000 0.948 244 F CB 2.240 41.077 39.000 -0.273 0.000 1.315 244 F HN 0.572 nan 8.300 nan 0.000 0.447 245 M N 4.254 123.821 119.600 -0.055 0.000 2.182 245 M HA 0.662 5.152 4.480 0.016 0.000 0.266 245 M C -1.971 174.307 176.300 -0.037 0.000 0.989 245 M CA -0.499 54.740 55.300 -0.101 0.000 1.003 245 M CB 1.626 34.172 32.600 -0.089 0.000 1.812 245 M HN 0.942 nan 8.290 nan 0.000 0.472 246 V N 0.725 120.552 119.914 -0.145 0.000 3.155 246 V HA 0.760 4.890 4.120 0.016 0.000 0.313 246 V C -1.175 174.879 176.094 -0.067 0.000 1.162 246 V CA -0.643 61.507 62.300 -0.250 0.000 1.048 246 V CB 2.107 33.415 31.823 -0.858 0.000 1.092 246 V HN 0.898 nan 8.190 nan 0.000 0.447 247 E N 0.592 120.827 120.200 0.058 0.000 2.216 247 E HA 0.636 4.995 4.350 0.016 0.000 0.260 247 E C -1.074 175.660 176.600 0.224 0.000 0.880 247 E CA -0.669 55.808 56.400 0.129 0.000 0.765 247 E CB 2.042 31.820 29.700 0.129 0.000 1.174 247 E HN 1.003 nan 8.360 nan 0.000 0.417 248 V N 1.584 121.659 119.914 0.269 0.000 2.994 248 V HA 0.546 4.676 4.120 0.016 0.000 0.318 248 V C -2.108 174.155 176.094 0.281 0.000 1.085 248 V CA -1.974 60.514 62.300 0.314 0.000 0.998 248 V CB 1.179 33.146 31.823 0.240 0.000 1.063 248 V HN 0.552 nan 8.190 nan 0.000 0.447 249 P HA -0.170 nan 4.420 nan 0.000 0.219 249 P C 0.932 178.348 177.300 0.193 0.000 1.158 249 P CA 1.910 65.135 63.100 0.209 0.000 0.895 249 P CB -0.035 31.789 31.700 0.207 0.000 0.792 250 N N -0.937 117.906 118.700 0.239 0.000 2.370 250 N HA 0.165 4.915 4.740 0.016 0.000 0.198 250 N C 1.055 176.759 175.510 0.324 0.000 1.156 250 N CA 1.041 54.233 53.050 0.238 0.000 0.839 250 N CB 0.521 39.132 38.487 0.207 0.000 0.989 250 N HN 0.214 nan 8.380 nan 0.000 0.468 251 G N 0.169 109.153 108.800 0.307 0.000 2.325 251 G HA2 0.019 3.989 3.960 0.016 0.000 0.285 251 G HA3 0.019 3.989 3.960 0.016 0.000 0.285 251 G C -1.571 173.475 174.900 0.243 0.000 1.303 251 G CA -0.921 44.342 45.100 0.272 0.000 0.970 251 G HN 0.041 nan 8.290 nan 0.000 0.490 252 I N 0.721 121.337 120.570 0.076 0.000 2.377 252 I HA 0.560 4.740 4.170 0.016 0.000 0.293 252 I C -0.701 175.378 176.117 -0.063 0.000 0.987 252 I CA -0.659 60.638 61.300 -0.005 0.000 1.185 252 I CB 1.515 39.431 38.000 -0.141 0.000 1.341 252 I HN 0.480 nan 8.210 nan 0.000 0.455 253 Y N 5.440 125.678 120.300 -0.104 0.000 2.562 253 Y HA 0.571 5.131 4.550 0.016 0.000 0.343 253 Y C -0.622 175.111 175.900 -0.277 0.000 1.025 253 Y CA -0.703 57.245 58.100 -0.252 0.000 1.082 253 Y CB 2.076 40.063 38.460 -0.787 0.000 1.264 253 Y HN 0.431 nan 8.280 nan 0.000 0.478 254 Y N -1.042 119.080 120.300 -0.296 0.000 2.562 254 Y HA 0.968 5.528 4.550 0.016 0.000 0.345 254 Y C -0.570 174.832 175.900 -0.830 0.000 1.045 254 Y CA -1.699 56.036 58.100 -0.608 0.000 1.028 254 Y CB 1.619 39.770 38.460 -0.515 0.000 1.297 254 Y HN 0.712 nan 8.280 nan 0.000 0.463 255 G N 1.050 108.922 108.800 -1.546 0.000 2.649 255 G HA2 0.657 4.627 3.960 0.016 0.000 0.290 255 G HA3 0.657 4.627 3.960 0.016 0.000 0.290 255 G C -2.454 171.668 174.900 -1.297 0.000 1.426 255 G CA -1.127 43.165 45.100 -1.346 0.000 0.794 255 G HN 0.525 nan 8.290 nan 0.000 0.483 256 F N 0.825 120.634 119.950 -0.234 0.000 2.551 256 F HA 0.589 5.126 4.527 0.017 0.000 0.316 256 F C -1.891 173.967 175.800 0.097 0.000 1.089 256 F CA -1.909 56.079 58.000 -0.020 0.000 0.915 256 F CB 2.912 41.930 39.000 0.030 0.000 1.186 256 F HN 0.221 nan 8.300 nan 0.000 0.456 257 P HA 0.014 nan 4.420 nan 0.000 0.272 257 P C -0.442 176.719 177.300 -0.232 0.000 1.240 257 P CA -0.277 62.913 63.100 0.150 0.000 0.791 257 P CB 1.214 32.964 31.700 0.083 0.000 0.978 258 S N 0.671 116.314 115.700 -0.095 0.000 2.510 258 S HA 0.284 4.763 4.470 0.016 0.000 0.279 258 S C -0.784 173.710 174.600 -0.177 0.000 1.284 258 S CA -0.457 57.715 58.200 -0.047 0.000 1.059 258 S CB -1.107 62.127 63.200 0.056 0.000 0.901 258 S HN 0.192 nan 8.310 nan 0.000 0.491 259 F N 3.290 123.360 119.950 0.200 0.000 2.361 259 F HA 0.502 5.040 4.527 0.018 0.000 0.364 259 F C 1.412 177.284 175.800 0.121 0.000 1.117 259 F CA -0.130 57.974 58.000 0.174 0.000 1.071 259 F CB 1.214 40.344 39.000 0.217 0.000 1.188 259 F HN 0.868 nan 8.300 nan 0.000 0.464 260 G N 2.039 110.981 108.800 0.238 0.000 2.273 260 G HA2 0.006 3.976 3.960 0.016 0.000 0.280 260 G HA3 0.006 3.976 3.960 0.016 0.000 0.280 260 G C 0.984 175.953 174.900 0.115 0.000 1.047 260 G CA 0.379 45.569 45.100 0.150 0.000 0.869 260 G HN 1.733 nan 8.290 nan 0.000 0.502 261 G N -2.122 106.744 108.800 0.111 0.000 2.179 261 G HA2 -0.141 3.829 3.960 0.016 0.000 0.257 261 G HA3 -0.141 3.829 3.960 0.016 0.000 0.257 261 G C 1.931 176.887 174.900 0.094 0.000 1.010 261 G CA 1.603 46.755 45.100 0.087 0.000 0.736 261 G HN 2.342 nan 8.290 nan 0.000 0.513 262 C N -0.583 118.802 119.300 0.142 0.000 2.522 262 C HA 0.573 5.043 4.460 0.016 0.000 0.271 262 C C 1.759 176.878 174.990 0.216 0.000 1.425 262 C CA 0.050 59.160 59.018 0.153 0.000 1.751 262 C CB -1.245 26.630 27.740 0.225 0.000 1.775 262 C HN 2.438 nan 8.230 nan 0.000 0.557 263 G N 0.445 109.353 108.800 0.180 0.000 2.705 263 G HA2 -0.024 3.946 3.960 0.016 0.000 0.686 263 G HA3 -0.024 3.946 3.960 0.016 0.000 0.686 263 G C -0.767 174.240 174.900 0.178 0.000 1.285 263 G CA -0.207 44.992 45.100 0.165 0.000 0.800 263 G HN 1.224 nan 8.290 nan 0.000 0.611 264 L N 0.611 121.896 121.223 0.102 0.000 2.453 264 L HA 0.608 4.958 4.340 0.016 0.000 0.272 264 L C 0.788 177.705 176.870 0.078 0.000 1.182 264 L CA -0.215 54.681 54.840 0.094 0.000 0.858 264 L CB 0.446 42.500 42.059 -0.008 0.000 1.120 264 L HN 0.755 nan 8.230 nan 0.000 0.474 265 K N 5.318 125.702 120.400 -0.027 0.000 2.213 265 K HA 0.540 4.870 4.320 0.016 0.000 0.270 265 K C -1.530 175.041 176.600 -0.049 0.000 1.002 265 K CA -0.745 55.339 56.287 -0.339 0.000 0.868 265 K CB 1.429 33.477 32.500 -0.754 0.000 1.093 265 K HN 0.603 nan 8.250 nan 0.000 0.454 266 L N 2.472 123.676 121.223 -0.032 0.000 2.371 266 L HA 0.759 5.109 4.340 0.016 0.000 0.262 266 L C -0.981 175.789 176.870 -0.166 0.000 1.006 266 L CA -0.113 54.691 54.840 -0.060 0.000 0.818 266 L CB 2.397 44.527 42.059 0.117 0.000 1.354 266 L HN 0.789 nan 8.230 nan 0.000 0.415 267 G N 1.336 109.824 108.800 -0.519 0.000 2.719 267 G HA2 0.402 4.371 3.960 0.016 0.000 0.298 267 G HA3 0.402 4.371 3.960 0.016 0.000 0.298 267 G C -2.406 172.220 174.900 -0.456 0.000 1.411 267 G CA -0.398 44.353 45.100 -0.582 0.000 0.991 267 G HN 0.451 nan 8.290 nan 0.000 0.509 268 Y N 1.901 122.035 120.300 -0.277 0.000 2.367 268 Y HA 0.418 4.978 4.550 0.016 0.000 0.342 268 Y C 1.082 176.889 175.900 -0.155 0.000 0.979 268 Y CA -0.974 56.857 58.100 -0.447 0.000 1.161 268 Y CB 1.263 39.544 38.460 -0.298 0.000 1.155 268 Y HN 0.755 nan 8.280 nan 0.000 0.503 269 H N 2.555 121.420 119.070 -0.341 0.000 2.306 269 H HA -0.052 4.514 4.556 0.016 0.000 0.307 269 H C 1.971 177.037 175.328 -0.437 0.000 1.061 269 H CA 2.703 58.645 56.048 -0.176 0.000 1.359 269 H CB 0.019 29.748 29.762 -0.054 0.000 1.407 269 H HN 0.686 nan 8.280 nan 0.000 0.517 270 T N -1.934 112.196 114.554 -0.707 0.000 2.946 270 T HA -0.119 4.241 4.350 0.016 0.000 0.271 270 T C 0.587 174.922 174.700 -0.607 0.000 1.104 270 T CA 0.680 62.400 62.100 -0.635 0.000 1.114 270 T CB -0.506 68.130 68.868 -0.386 0.000 0.867 270 T HN 0.170 nan 8.240 nan 0.000 0.513 271 F N 0.814 120.159 119.950 -1.008 0.000 2.561 271 F HA 0.716 5.253 4.527 0.017 0.000 0.321 271 F C 0.002 175.508 175.800 -0.490 0.000 1.065 271 F CA -0.630 56.993 58.000 -0.628 0.000 0.934 271 F CB 1.854 40.605 39.000 -0.415 0.000 1.215 271 F HN 0.259 nan 8.300 nan 0.000 0.471 272 G N 3.122 110.810 108.800 -1.854 0.000 2.579 272 G HA2 0.440 4.410 3.960 0.016 0.000 0.292 272 G HA3 0.440 4.410 3.960 0.016 0.000 0.292 272 G C -2.299 171.999 174.900 -1.002 0.000 1.484 272 G CA -0.968 43.336 45.100 -1.327 0.000 0.813 272 G HN 0.596 nan 8.290 nan 0.000 0.515 273 Q N 0.960 120.386 119.800 -0.624 0.000 2.274 273 Q HA 0.395 4.744 4.340 0.016 0.000 0.256 273 Q C 0.121 175.986 176.000 -0.226 0.000 0.927 273 Q CA -0.170 55.418 55.803 -0.358 0.000 0.939 273 Q CB 1.509 30.004 28.738 -0.404 0.000 1.201 273 Q HN 0.414 nan 8.270 nan 0.000 0.426 274 K N 2.682 122.959 120.400 -0.204 0.000 2.412 274 K HA 0.304 4.633 4.320 0.016 0.000 0.281 274 K C -0.229 176.226 176.600 -0.242 0.000 1.027 274 K CA 0.095 56.172 56.287 -0.350 0.000 0.989 274 K CB 0.124 32.446 32.500 -0.296 0.000 0.935 274 K HN 0.543 nan 8.250 nan 0.000 0.475 275 I N -2.001 118.410 120.570 -0.266 0.000 3.434 275 I HA 0.382 4.562 4.170 0.016 0.000 0.317 275 I C -1.271 174.735 176.117 -0.185 0.000 1.230 275 I CA -0.988 60.208 61.300 -0.174 0.000 0.918 275 I CB 1.570 39.489 38.000 -0.134 0.000 1.337 275 I HN 0.345 nan 8.210 nan 0.000 0.482 276 D N 1.980 122.293 120.400 -0.146 0.000 2.375 276 D HA 0.431 5.080 4.640 0.016 0.000 0.247 276 D C -2.105 174.066 176.300 -0.215 0.000 1.061 276 D CA -2.149 51.754 54.000 -0.162 0.000 0.834 276 D CB 2.750 43.497 40.800 -0.088 0.000 1.247 276 D HN 0.458 nan 8.370 nan 0.000 0.489 277 P HA -0.040 nan 4.420 nan 0.000 0.234 277 P C 0.118 177.274 177.300 -0.240 0.000 1.162 277 P CA 0.718 63.424 63.100 -0.657 0.000 0.759 277 P CB 0.583 31.275 31.700 -1.679 0.000 0.813 278 D N -1.304 119.080 120.400 -0.028 0.000 2.479 278 D HA 0.027 4.677 4.640 0.016 0.000 0.216 278 D C 1.329 177.691 176.300 0.104 0.000 1.110 278 D CA 0.927 55.029 54.000 0.170 0.000 0.841 278 D CB 0.627 41.557 40.800 0.218 0.000 1.040 278 D HN 0.300 nan 8.370 nan 0.000 0.505 279 T N -1.694 112.884 114.554 0.040 0.000 3.058 279 T HA 0.241 4.601 4.350 0.016 0.000 0.278 279 T C 0.855 175.571 174.700 0.027 0.000 0.974 279 T CA -0.367 61.755 62.100 0.037 0.000 0.893 279 T CB 0.431 69.314 68.868 0.025 0.000 1.138 279 T HN 0.005 nan 8.240 nan 0.000 0.529 280 I N 2.673 123.249 120.570 0.009 0.000 2.775 280 I HA 0.124 4.303 4.170 0.016 0.000 0.290 280 I C 0.166 176.311 176.117 0.046 0.000 1.203 280 I CA -0.083 61.226 61.300 0.015 0.000 1.433 280 I CB 0.499 38.485 38.000 -0.024 0.000 1.354 280 I HN 0.295 nan 8.210 nan 0.000 0.579 281 N N 6.385 125.130 118.700 0.074 0.000 2.422 281 N HA 0.201 4.951 4.740 0.016 0.000 0.264 281 N C 0.147 175.706 175.510 0.082 0.000 1.063 281 N CA -0.646 52.443 53.050 0.065 0.000 0.959 281 N CB 0.580 39.090 38.487 0.039 0.000 1.087 281 N HN 0.598 nan 8.380 nan 0.000 0.483 282 R N 1.932 122.472 120.500 0.066 0.000 2.426 282 R HA 0.045 4.394 4.340 0.016 0.000 0.263 282 R C -0.297 176.062 176.300 0.098 0.000 0.961 282 R CA 0.098 56.247 56.100 0.082 0.000 1.086 282 R CB 0.172 30.504 30.300 0.053 0.000 1.186 282 R HN 0.631 nan 8.270 nan 0.000 0.537 283 E N 1.184 121.435 120.200 0.085 0.000 2.146 283 E HA 0.069 4.428 4.350 0.016 0.000 0.282 283 E C -1.142 175.543 176.600 0.141 0.000 0.989 283 E CA -0.620 55.841 56.400 0.101 0.000 0.799 283 E CB 0.701 30.431 29.700 0.050 0.000 1.088 283 E HN -0.063 nan 8.360 nan 0.000 0.397 284 F N 4.024 124.011 119.950 0.062 0.000 2.495 284 F HA 0.357 4.894 4.527 0.016 0.000 0.365 284 F C 1.207 177.051 175.800 0.073 0.000 1.090 284 F CA 1.578 59.629 58.000 0.085 0.000 1.235 284 F CB 0.789 39.834 39.000 0.074 0.000 1.119 284 F HN 0.706 nan 8.300 nan 0.000 0.562 285 G N 3.321 111.881 108.800 -0.399 0.000 2.284 285 G HA2 -0.306 3.664 3.960 0.016 0.000 0.216 285 G HA3 -0.306 3.664 3.960 0.016 0.000 0.216 285 G C 0.928 175.766 174.900 -0.103 0.000 1.009 285 G CA 0.349 45.351 45.100 -0.163 0.000 0.625 285 G HN 1.401 nan 8.290 nan 0.000 0.501 286 V N -1.977 117.857 119.914 -0.132 0.000 2.439 286 V HA 0.026 4.156 4.120 0.016 0.000 0.253 286 V C 1.372 177.249 176.094 -0.362 0.000 1.074 286 V CA 1.732 63.872 62.300 -0.266 0.000 1.076 286 V CB -1.017 30.565 31.823 -0.400 0.000 0.664 286 V HN 0.555 nan 8.190 nan 0.000 0.461 287 Y N 0.636 120.890 120.300 -0.077 0.000 2.446 287 Y HA 0.556 5.116 4.550 0.016 0.000 0.338 287 Y C -1.347 174.514 175.900 -0.065 0.000 1.055 287 Y CA -2.387 55.685 58.100 -0.047 0.000 1.101 287 Y CB 1.459 39.905 38.460 -0.023 0.000 1.221 287 Y HN -0.137 nan 8.280 nan 0.000 0.460 288 P HA -0.036 nan 4.420 nan 0.000 0.231 288 P C 0.134 177.475 177.300 0.068 0.000 1.168 288 P CA 1.055 64.197 63.100 0.070 0.000 0.779 288 P CB 0.511 32.246 31.700 0.059 0.000 0.844 289 E N 0.379 120.634 120.200 0.092 0.000 2.204 289 E HA -0.139 4.221 4.350 0.016 0.000 0.194 289 E C 1.620 178.276 176.600 0.094 0.000 0.989 289 E CA 0.877 57.326 56.400 0.081 0.000 0.824 289 E CB -0.804 28.952 29.700 0.093 0.000 0.756 289 E HN 0.194 nan 8.360 nan 0.000 0.477 290 D N 0.770 121.179 120.400 0.014 0.000 2.154 290 D HA -0.251 4.399 4.640 0.016 0.000 0.190 290 D C 1.857 178.184 176.300 0.046 0.000 1.003 290 D CA 1.692 55.593 54.000 -0.166 0.000 0.849 290 D CB -0.125 40.230 40.800 -0.740 0.000 0.942 290 D HN 0.357 nan 8.370 nan 0.000 0.446 291 E N -0.180 120.092 120.200 0.120 0.000 2.127 291 E HA -0.081 4.279 4.350 0.016 0.000 0.191 291 E C 2.008 178.750 176.600 0.238 0.000 0.964 291 E CA 0.758 57.381 56.400 0.372 0.000 0.832 291 E CB 0.099 30.044 29.700 0.408 0.000 0.790 291 E HN 0.180 nan 8.360 nan 0.000 0.465 292 S N 0.754 116.537 115.700 0.139 0.000 2.365 292 S HA -0.267 4.213 4.470 0.016 0.000 0.225 292 S C 1.664 176.298 174.600 0.057 0.000 1.039 292 S CA 1.872 60.120 58.200 0.080 0.000 1.033 292 S CB -0.849 62.379 63.200 0.047 0.000 0.887 292 S HN 0.361 nan 8.310 nan 0.000 0.447 293 N N 1.167 119.907 118.700 0.066 0.000 2.166 293 N HA 0.055 4.805 4.740 0.016 0.000 0.186 293 N C 1.815 177.384 175.510 0.097 0.000 1.019 293 N CA 1.430 54.482 53.050 0.004 0.000 0.856 293 N CB -0.321 38.145 38.487 -0.035 0.000 0.993 293 N HN 0.414 nan 8.380 nan 0.000 0.426 294 L N 0.675 122.005 121.223 0.178 0.000 2.023 294 L HA -0.062 4.288 4.340 0.016 0.000 0.205 294 L C 2.269 179.120 176.870 -0.032 0.000 1.073 294 L CA 1.030 55.971 54.840 0.167 0.000 0.745 294 L CB -0.408 41.819 42.059 0.279 0.000 0.900 294 L HN 0.081 nan 8.230 nan 0.000 0.435 295 R N 0.264 120.720 120.500 -0.073 0.000 2.200 295 R HA -0.126 4.224 4.340 0.016 0.000 0.234 295 R C 2.356 178.596 176.300 -0.099 0.000 1.127 295 R CA 1.052 57.060 56.100 -0.153 0.000 0.989 295 R CB -0.439 29.811 30.300 -0.082 0.000 0.869 295 R HN 0.392 nan 8.270 nan 0.000 0.459 296 A N 0.889 123.681 122.820 -0.047 0.000 1.877 296 A HA -0.196 4.134 4.320 0.016 0.000 0.216 296 A C 1.892 179.439 177.584 -0.061 0.000 1.186 296 A CA 1.084 53.094 52.037 -0.045 0.000 0.620 296 A CB -0.530 18.459 19.000 -0.018 0.000 0.822 296 A HN 0.351 nan 8.150 nan 0.000 0.443 297 F N 0.588 120.374 119.950 -0.272 0.000 2.060 297 F HA -0.096 4.441 4.527 0.017 0.000 0.295 297 F C 1.980 177.707 175.800 -0.122 0.000 1.120 297 F CA 1.703 59.502 58.000 -0.335 0.000 1.205 297 F CB -0.448 37.947 39.000 -1.010 0.000 0.986 297 F HN 0.142 nan 8.300 nan 0.000 0.470 298 L N 0.730 121.905 121.223 -0.079 0.000 1.963 298 L HA -0.314 4.035 4.340 0.016 0.000 0.220 298 L C 2.660 179.382 176.870 -0.247 0.000 1.076 298 L CA 2.334 57.069 54.840 -0.175 0.000 0.772 298 L CB -1.388 40.512 42.059 -0.265 0.000 0.892 298 L HN 0.354 nan 8.230 nan 0.000 0.435 299 E N 0.045 120.114 120.200 -0.218 0.000 2.273 299 E HA -0.305 4.055 4.350 0.016 0.000 0.198 299 E C 1.840 178.284 176.600 -0.259 0.000 1.002 299 E CA 1.731 58.010 56.400 -0.202 0.000 0.828 299 E CB -0.176 29.431 29.700 -0.156 0.000 0.747 299 E HN 0.542 nan 8.360 nan 0.000 0.491 300 E N -0.027 119.960 120.200 -0.355 0.000 2.201 300 E HA -0.015 4.344 4.350 0.016 0.000 0.193 300 E C 0.997 177.114 176.600 -0.804 0.000 0.957 300 E CA 0.750 56.808 56.400 -0.570 0.000 0.858 300 E CB -0.037 29.260 29.700 -0.671 0.000 0.816 300 E HN 0.442 nan 8.360 nan 0.000 0.475 301 Y N -0.977 118.984 120.300 -0.566 0.000 2.498 301 Y HA 0.424 4.984 4.550 0.016 0.000 0.259 301 Y C 0.608 176.317 175.900 -0.318 0.000 1.086 301 Y CA 0.156 57.928 58.100 -0.546 0.000 1.287 301 Y CB 0.756 38.660 38.460 -0.926 0.000 1.146 301 Y HN -0.095 nan 8.280 nan 0.000 0.523 302 M N 1.275 120.786 119.600 -0.148 0.000 3.600 302 M HA 0.221 4.711 4.480 0.016 0.000 0.397 302 M C -2.212 174.035 176.300 -0.088 0.000 1.860 302 M CA -1.183 54.120 55.300 0.005 0.000 0.514 302 M CB 1.462 34.093 32.600 0.052 0.000 1.473 302 M HN -0.183 nan 8.290 nan 0.000 0.485 303 P HA -0.158 nan 4.420 nan 0.000 0.216 303 P C 1.259 178.520 177.300 -0.065 0.000 1.150 303 P CA 1.766 64.809 63.100 -0.095 0.000 0.843 303 P CB 0.085 31.731 31.700 -0.090 0.000 0.787 304 G N -0.569 108.261 108.800 0.050 0.000 2.848 304 G HA2 0.142 4.112 3.960 0.016 0.000 0.208 304 G HA3 0.142 4.112 3.960 0.016 0.000 0.208 304 G C 1.072 175.885 174.900 -0.145 0.000 1.152 304 G CA 0.490 45.646 45.100 0.094 0.000 0.789 304 G HN 0.444 nan 8.290 nan 0.000 0.531 305 A N 0.252 122.757 122.820 -0.525 0.000 2.911 305 A HA 0.417 4.747 4.320 0.016 0.000 0.304 305 A C 0.488 177.863 177.584 -0.349 0.000 1.144 305 A CA -0.547 51.075 52.037 -0.692 0.000 0.988 305 A CB -0.351 17.820 19.000 -1.382 0.000 1.141 305 A HN 0.300 nan 8.150 nan 0.000 0.552 306 N N 0.246 118.816 118.700 -0.218 0.000 2.553 306 N HA 0.243 4.993 4.740 0.016 0.000 0.298 306 N C 0.557 176.039 175.510 -0.047 0.000 1.596 306 N CA 0.129 53.061 53.050 -0.196 0.000 0.910 306 N CB 0.446 38.813 38.487 -0.201 0.000 1.336 306 N HN 0.438 nan 8.380 nan 0.000 0.497 307 G N 0.062 108.887 108.800 0.043 0.000 2.641 307 G HA2 0.097 4.067 3.960 0.016 0.000 0.239 307 G HA3 0.097 4.067 3.960 0.016 0.000 0.239 307 G C -0.412 174.590 174.900 0.170 0.000 1.402 307 G CA -0.365 44.784 45.100 0.081 0.000 1.046 307 G HN 0.401 nan 8.290 nan 0.000 0.565 308 E N -0.771 119.496 120.200 0.113 0.000 2.568 308 E HA -0.006 4.354 4.350 0.016 0.000 0.262 308 E C -0.321 176.335 176.600 0.093 0.000 0.961 308 E CA -0.452 56.008 56.400 0.100 0.000 0.945 308 E CB 0.364 30.093 29.700 0.048 0.000 0.924 308 E HN 0.226 nan 8.360 nan 0.000 0.467 309 L N 5.246 126.503 121.223 0.056 0.000 2.418 309 L HA 0.045 4.395 4.340 0.016 0.000 0.274 309 L C 0.394 177.169 176.870 -0.160 0.000 1.135 309 L CA 0.810 55.555 54.840 -0.159 0.000 0.870 309 L CB 0.608 42.596 42.059 -0.117 0.000 1.154 309 L HN 0.598 nan 8.230 nan 0.000 0.462 310 K N 4.229 124.501 120.400 -0.213 0.000 2.335 310 K HA 0.222 4.552 4.320 0.016 0.000 0.195 310 K C 0.308 176.777 176.600 -0.219 0.000 1.058 310 K CA 0.151 56.345 56.287 -0.155 0.000 0.988 310 K CB 0.480 32.919 32.500 -0.101 0.000 0.880 310 K HN 0.597 nan 8.250 nan 0.000 0.513 311 R N -0.371 119.954 120.500 -0.291 0.000 2.692 311 R HA 0.414 4.764 4.340 0.016 0.000 0.269 311 R C -1.757 174.312 176.300 -0.385 0.000 1.030 311 R CA -0.674 55.221 56.100 -0.342 0.000 0.882 311 R CB 1.805 31.766 30.300 -0.565 0.000 1.250 311 R HN 0.132 nan 8.270 nan 0.000 0.465 312 G N 0.402 108.965 108.800 -0.396 0.000 2.690 312 G HA2 0.769 4.739 3.960 0.016 0.000 0.293 312 G HA3 0.769 4.739 3.960 0.016 0.000 0.293 312 G C -1.856 172.970 174.900 -0.123 0.000 1.399 312 G CA -0.204 44.513 45.100 -0.638 0.000 0.890 312 G HN 0.719 nan 8.290 nan 0.000 0.485 313 A N -0.245 122.627 122.820 0.086 0.000 2.587 313 A HA 0.836 5.166 4.320 0.016 0.000 0.293 313 A C -1.465 176.302 177.584 0.305 0.000 1.087 313 A CA -0.581 51.586 52.037 0.216 0.000 0.692 313 A CB 1.958 21.073 19.000 0.192 0.000 1.291 313 A HN 1.426 nan 8.150 nan 0.000 0.407 314 V N 0.469 120.565 119.914 0.303 0.000 2.487 314 V HA 0.642 4.772 4.120 0.016 0.000 0.298 314 V C -0.091 176.163 176.094 0.267 0.000 1.028 314 V CA -0.406 62.043 62.300 0.247 0.000 0.860 314 V CB 0.900 32.843 31.823 0.199 0.000 0.991 314 V HN 1.444 nan 8.190 nan 0.000 0.427 315 C N 6.111 125.497 119.300 0.143 0.000 3.318 315 C HA 0.876 5.346 4.460 0.016 0.000 0.329 315 C C -0.939 174.097 174.990 0.078 0.000 1.449 315 C CA -0.656 58.441 59.018 0.132 0.000 1.397 315 C CB 1.950 29.661 27.740 -0.049 0.000 1.810 315 C HN 0.888 nan 8.230 nan 0.000 0.449 316 M N 2.318 121.989 119.600 0.118 0.000 2.530 316 M HA 0.534 5.023 4.480 0.016 0.000 0.307 316 M C -1.624 174.855 176.300 0.298 0.000 1.161 316 M CA -0.372 54.994 55.300 0.110 0.000 0.903 316 M CB 2.009 34.630 32.600 0.036 0.000 1.711 316 M HN 0.596 nan 8.290 nan 0.000 0.451 317 Y N 0.185 120.534 120.300 0.082 0.000 2.420 317 Y HA 0.566 5.126 4.550 0.016 0.000 0.334 317 Y C 0.082 176.068 175.900 0.144 0.000 1.094 317 Y CA -1.552 56.620 58.100 0.120 0.000 1.126 317 Y CB 2.124 40.638 38.460 0.090 0.000 1.217 317 Y HN 0.500 nan 8.280 nan 0.000 0.462 318 T N 3.974 118.701 114.554 0.288 0.000 3.064 318 T HA 0.329 4.689 4.350 0.016 0.000 0.367 318 T C -0.474 174.339 174.700 0.189 0.000 1.202 318 T CA -0.905 61.312 62.100 0.195 0.000 1.133 318 T CB -0.030 68.923 68.868 0.141 0.000 1.074 318 T HN 0.326 nan 8.240 nan 0.000 0.519 319 K N 2.338 122.878 120.400 0.233 0.000 2.205 319 K HA 0.547 4.877 4.320 0.016 0.000 0.279 319 K C 0.964 177.637 176.600 0.122 0.000 1.027 319 K CA -0.761 55.638 56.287 0.186 0.000 0.932 319 K CB 0.947 33.577 32.500 0.216 0.000 1.032 319 K HN 0.566 nan 8.250 nan 0.000 0.466 320 T N -1.103 113.505 114.554 0.090 0.000 2.849 320 T HA 0.243 4.603 4.350 0.016 0.000 0.276 320 T C 1.429 176.158 174.700 0.048 0.000 0.971 320 T CA -0.836 61.301 62.100 0.061 0.000 0.949 320 T CB 0.479 69.383 68.868 0.060 0.000 1.093 320 T HN 0.443 nan 8.240 nan 0.000 0.545 321 L N 0.625 121.869 121.223 0.035 0.000 2.093 321 L HA 0.005 4.354 4.340 0.016 0.000 0.208 321 L C 2.138 179.008 176.870 0.001 0.000 1.085 321 L CA 1.587 56.441 54.840 0.023 0.000 0.755 321 L CB -0.495 41.577 42.059 0.022 0.000 0.904 321 L HN 0.822 nan 8.230 nan 0.000 0.435 322 D N -1.394 119.006 120.400 -0.000 0.000 2.349 322 D HA -0.080 4.570 4.640 0.016 0.000 0.214 322 D C 0.525 176.693 176.300 -0.220 0.000 1.063 322 D CA -0.043 53.927 54.000 -0.050 0.000 0.847 322 D CB -0.022 40.813 40.800 0.060 0.000 0.933 322 D HN 0.274 nan 8.370 nan 0.000 0.513 323 E N -0.614 119.519 120.200 -0.112 0.000 3.170 323 E HA -0.207 4.153 4.350 0.016 0.000 0.284 323 E C -0.318 176.248 176.600 -0.057 0.000 0.967 323 E CA 0.642 56.987 56.400 -0.090 0.000 0.919 323 E CB -1.164 28.439 29.700 -0.162 0.000 1.469 323 E HN 0.557 nan 8.360 nan 0.000 0.444 324 H N -1.021 118.147 119.070 0.164 0.000 2.559 324 H HA 0.375 4.941 4.556 0.016 0.000 0.343 324 H C 0.671 176.106 175.328 0.179 0.000 1.209 324 H CA -0.410 55.740 56.048 0.170 0.000 1.287 324 H CB 0.456 30.318 29.762 0.167 0.000 1.650 324 H HN -0.142 nan 8.280 nan 0.000 0.567 325 F N -0.021 120.095 119.950 0.277 0.000 2.368 325 F HA 0.289 4.827 4.527 0.017 0.000 0.308 325 F C 0.889 176.613 175.800 -0.127 0.000 1.198 325 F CA -0.730 57.106 58.000 -0.273 0.000 1.130 325 F CB 0.156 38.673 39.000 -0.804 0.000 1.300 325 F HN 0.195 nan 8.300 nan 0.000 0.537 326 I N 2.492 122.982 120.570 -0.133 0.000 2.420 326 I HA 0.334 4.514 4.170 0.016 0.000 0.282 326 I C -0.973 175.085 176.117 -0.097 0.000 1.019 326 I CA -0.013 61.255 61.300 -0.053 0.000 1.130 326 I CB 0.867 38.814 38.000 -0.088 0.000 1.262 326 I HN 0.325 nan 8.210 nan 0.000 0.454 327 I N 5.660 126.247 120.570 0.028 0.000 2.521 327 I HA 0.413 4.593 4.170 0.016 0.000 0.277 327 I C -1.005 175.151 176.117 0.065 0.000 1.054 327 I CA -0.113 61.203 61.300 0.027 0.000 1.117 327 I CB 1.078 39.084 38.000 0.011 0.000 1.217 327 I HN 0.471 nan 8.210 nan 0.000 0.469 328 D N 4.254 124.672 120.400 0.030 0.000 2.692 328 D HA 0.529 5.179 4.640 0.016 0.000 0.303 328 D C -1.093 175.218 176.300 0.018 0.000 1.278 328 D CA -0.361 53.656 54.000 0.027 0.000 0.852 328 D CB 2.050 42.862 40.800 0.020 0.000 1.375 328 D HN 0.113 nan 8.370 nan 0.000 0.453 329 L N 1.236 122.476 121.223 0.027 0.000 2.399 329 L HA 0.288 4.638 4.340 0.016 0.000 0.266 329 L C 0.730 177.642 176.870 0.069 0.000 1.114 329 L CA -0.755 54.115 54.840 0.049 0.000 0.804 329 L CB 0.690 42.779 42.059 0.051 0.000 1.146 329 L HN 0.416 nan 8.230 nan 0.000 0.451 330 H N 4.528 123.594 119.070 -0.006 0.000 3.070 330 H HA -0.003 4.563 4.556 0.016 0.000 0.313 330 H C -1.701 173.590 175.328 -0.060 0.000 0.997 330 H CA -1.558 54.474 56.048 -0.026 0.000 1.438 330 H CB 1.196 30.968 29.762 0.016 0.000 1.455 330 H HN 0.359 nan 8.280 nan 0.000 0.575 331 P HA -0.165 nan 4.420 nan 0.000 0.216 331 P C 0.538 177.856 177.300 0.031 0.000 1.150 331 P CA 1.527 64.676 63.100 0.082 0.000 0.843 331 P CB 0.396 32.111 31.700 0.024 0.000 0.787 332 E N -1.772 118.414 120.200 -0.022 0.000 2.318 332 E HA -0.019 4.341 4.350 0.016 0.000 0.193 332 E C 0.214 176.437 176.600 -0.628 0.000 0.998 332 E CA 0.407 56.541 56.400 -0.443 0.000 0.859 332 E CB -0.051 29.212 29.700 -0.728 0.000 0.812 332 E HN 0.505 nan 8.360 nan 0.000 0.492 333 H N -0.294 118.686 119.070 -0.150 0.000 2.906 333 H HA 0.133 4.699 4.556 0.016 0.000 0.324 333 H C 0.279 175.596 175.328 -0.019 0.000 0.973 333 H CA -0.642 55.325 56.048 -0.135 0.000 1.321 333 H CB 1.616 31.213 29.762 -0.274 0.000 1.535 333 H HN -0.014 nan 8.280 nan 0.000 0.518 334 S N 1.385 117.143 115.700 0.097 0.000 2.607 334 S HA -0.117 4.362 4.470 0.016 0.000 0.224 334 S C 0.822 175.458 174.600 0.061 0.000 0.969 334 S CA 0.065 58.306 58.200 0.068 0.000 0.927 334 S CB -0.261 62.964 63.200 0.042 0.000 0.772 334 S HN 0.627 nan 8.310 nan 0.000 0.533 335 N N 0.679 119.419 118.700 0.067 0.000 2.275 335 N HA 0.181 4.931 4.740 0.016 0.000 0.236 335 N C -0.666 174.869 175.510 0.042 0.000 1.154 335 N CA -0.275 52.800 53.050 0.041 0.000 0.866 335 N CB 0.578 39.080 38.487 0.025 0.000 1.093 335 N HN 0.278 nan 8.380 nan 0.000 0.515 336 V N 0.818 120.776 119.914 0.073 0.000 2.525 336 V HA 0.379 4.509 4.120 0.016 0.000 0.299 336 V C -0.549 175.591 176.094 0.076 0.000 1.034 336 V CA -0.863 61.481 62.300 0.074 0.000 0.863 336 V CB 2.250 34.150 31.823 0.129 0.000 0.999 336 V HN -0.072 nan 8.190 nan 0.000 0.423 337 V N 5.810 125.745 119.914 0.034 0.000 2.435 337 V HA 0.549 4.678 4.120 0.016 0.000 0.290 337 V C -0.276 175.821 176.094 0.004 0.000 1.030 337 V CA -0.563 61.750 62.300 0.023 0.000 0.881 337 V CB 1.845 33.675 31.823 0.013 0.000 0.983 337 V HN 0.575 nan 8.190 nan 0.000 0.445 338 I N 3.659 124.226 120.570 -0.004 0.000 2.404 338 I HA 0.725 4.904 4.170 0.016 0.000 0.293 338 I C 0.179 176.291 176.117 -0.008 0.000 0.992 338 I CA -0.499 60.786 61.300 -0.025 0.000 1.149 338 I CB 1.678 39.636 38.000 -0.071 0.000 1.315 338 I HN 0.718 nan 8.210 nan 0.000 0.446 339 A N 5.198 128.031 122.820 0.021 0.000 2.410 339 A HA 0.904 5.233 4.320 0.016 0.000 0.289 339 A C -0.469 177.156 177.584 0.068 0.000 1.200 339 A CA -0.282 51.799 52.037 0.073 0.000 0.751 339 A CB 1.223 20.335 19.000 0.186 0.000 1.161 339 A HN 0.934 nan 8.150 nan 0.000 0.459 340 A N 0.892 123.575 122.820 -0.229 0.000 2.557 340 A HA 0.849 5.179 4.320 0.016 0.000 0.292 340 A C 0.652 177.919 177.584 -0.529 0.000 1.139 340 A CA -0.015 51.883 52.037 -0.231 0.000 0.665 340 A CB 0.072 19.037 19.000 -0.058 0.000 1.285 340 A HN 2.582 nan 8.150 nan 0.000 0.433 341 G N -1.250 107.417 108.800 -0.223 0.000 2.350 341 G HA2 -0.192 3.778 3.960 0.016 0.000 0.298 341 G HA3 -0.192 3.778 3.960 0.016 0.000 0.298 341 G C 0.035 174.834 174.900 -0.168 0.000 1.037 341 G CA 0.696 45.721 45.100 -0.125 0.000 1.074 341 G HN 1.026 nan 8.290 nan 0.000 0.511 342 F N 0.878 120.840 119.950 0.020 0.000 2.795 342 F HA 0.185 4.723 4.527 0.017 0.000 0.303 342 F C 1.959 177.839 175.800 0.133 0.000 1.186 342 F CA 0.528 58.451 58.000 -0.128 0.000 1.415 342 F CB 0.039 38.764 39.000 -0.458 0.000 1.106 342 F HN 0.351 nan 8.300 nan 0.000 0.558 343 S N 0.545 116.412 115.700 0.277 0.000 3.313 343 S HA -0.220 4.260 4.470 0.016 0.000 0.384 343 S C 1.646 176.260 174.600 0.023 0.000 0.956 343 S CA 0.662 58.996 58.200 0.223 0.000 1.212 343 S CB -1.867 61.504 63.200 0.284 0.000 0.892 343 S HN 1.015 nan 8.310 nan 0.000 0.469 344 G N 0.773 109.436 108.800 -0.229 0.000 2.153 344 G HA2 -0.321 3.649 3.960 0.016 0.000 0.252 344 G HA3 -0.321 3.649 3.960 0.016 0.000 0.252 344 G C -0.077 174.665 174.900 -0.263 0.000 0.994 344 G CA 1.060 45.637 45.100 -0.871 0.000 0.698 344 G HN 1.589 nan 8.290 nan 0.000 0.521 345 H N -4.545 114.519 119.070 -0.011 0.000 3.038 345 H HA 0.516 5.082 4.556 0.017 0.000 0.238 345 H C 1.342 176.943 175.328 0.455 0.000 1.246 345 H CA 0.310 56.456 56.048 0.163 0.000 0.966 345 H CB 0.222 30.105 29.762 0.201 0.000 2.394 345 H HN 0.341 nan 8.280 nan 0.000 0.633 346 G N -0.331 108.523 108.800 0.090 0.000 3.044 346 G HA2 -0.060 3.910 3.960 0.016 0.000 0.223 346 G HA3 -0.060 3.910 3.960 0.016 0.000 0.223 346 G C 0.789 175.618 174.900 -0.119 0.000 1.123 346 G CA -0.122 44.927 45.100 -0.084 0.000 0.765 346 G HN 0.366 nan 8.290 nan 0.000 0.546 347 F N 2.844 122.731 119.950 -0.106 0.000 2.134 347 F HA -0.074 4.462 4.527 0.015 0.000 0.299 347 F C 2.795 178.601 175.800 0.010 0.000 1.097 347 F CA 1.936 59.889 58.000 -0.080 0.000 1.264 347 F CB 0.204 39.155 39.000 -0.082 0.000 1.001 347 F HN 0.212 nan 8.300 nan 0.000 0.479 348 K N -0.866 119.550 120.400 0.026 0.000 2.281 348 K HA -0.215 4.115 4.320 0.016 0.000 0.203 348 K C 1.461 177.964 176.600 -0.161 0.000 1.046 348 K CA 1.962 58.211 56.287 -0.063 0.000 0.938 348 K CB -0.918 31.420 32.500 -0.269 0.000 0.737 348 K HN 0.319 nan 8.250 nan 0.000 0.458 349 F N 2.021 121.936 119.950 -0.058 0.000 2.746 349 F HA 0.090 4.626 4.527 0.015 0.000 0.297 349 F C 2.328 177.925 175.800 -0.338 0.000 1.113 349 F CA 0.426 58.321 58.000 -0.176 0.000 1.367 349 F CB 0.099 39.008 39.000 -0.150 0.000 1.111 349 F HN 0.090 nan 8.300 nan 0.000 0.590 350 S N -0.118 115.421 115.700 -0.268 0.000 2.423 350 S HA -0.292 4.188 4.470 0.016 0.000 0.238 350 S C 2.160 176.527 174.600 -0.388 0.000 1.028 350 S CA 1.599 59.560 58.200 -0.398 0.000 1.000 350 S CB -1.152 61.720 63.200 -0.546 0.000 0.797 350 S HN 0.484 nan 8.310 nan 0.000 0.487 351 S N 1.857 117.195 115.700 -0.604 0.000 2.377 351 S HA 0.152 4.631 4.470 0.016 0.000 0.223 351 S C 2.122 176.431 174.600 -0.485 0.000 1.030 351 S CA 0.672 58.397 58.200 -0.792 0.000 0.970 351 S CB -1.390 60.781 63.200 -1.716 0.000 0.830 351 S HN 0.622 nan 8.310 nan 0.000 0.473 352 G N 1.204 109.759 108.800 -0.408 0.000 2.422 352 G HA2 -0.046 3.923 3.960 0.016 0.000 0.218 352 G HA3 -0.046 3.923 3.960 0.016 0.000 0.218 352 G C 1.417 176.171 174.900 -0.243 0.000 1.140 352 G CA 0.849 45.767 45.100 -0.304 0.000 0.775 352 G HN 0.446 nan 8.290 nan 0.000 0.545 353 V N 1.502 121.284 119.914 -0.220 0.000 2.307 353 V HA -0.049 4.081 4.120 0.016 0.000 0.245 353 V C 3.157 179.157 176.094 -0.158 0.000 1.045 353 V CA 2.012 64.204 62.300 -0.180 0.000 1.024 353 V CB -0.989 30.692 31.823 -0.237 0.000 0.651 353 V HN 0.418 nan 8.190 nan 0.000 0.449 354 G N -0.614 108.059 108.800 -0.212 0.000 2.469 354 G HA2 -0.332 3.637 3.960 0.016 0.000 0.220 354 G HA3 -0.332 3.637 3.960 0.016 0.000 0.220 354 G C 1.528 176.348 174.900 -0.132 0.000 1.136 354 G CA 1.139 46.123 45.100 -0.194 0.000 0.759 354 G HN 0.617 nan 8.290 nan 0.000 0.562 355 E N -0.163 119.967 120.200 -0.116 0.000 2.107 355 E HA -0.059 4.301 4.350 0.016 0.000 0.191 355 E C 2.554 179.161 176.600 0.013 0.000 0.982 355 E CA 0.817 57.192 56.400 -0.041 0.000 0.809 355 E CB -0.071 29.629 29.700 -0.000 0.000 0.756 355 E HN 0.229 nan 8.360 nan 0.000 0.459 356 V N 1.439 121.368 119.914 0.025 0.000 2.343 356 V HA -0.260 3.870 4.120 0.016 0.000 0.247 356 V C 2.424 178.533 176.094 0.024 0.000 1.051 356 V CA 1.453 63.800 62.300 0.078 0.000 1.036 356 V CB -0.435 31.427 31.823 0.066 0.000 0.654 356 V HN 0.347 nan 8.190 nan 0.000 0.451 357 L N 0.668 121.883 121.223 -0.014 0.000 1.994 357 L HA -0.168 4.182 4.340 0.016 0.000 0.208 357 L C 2.837 179.693 176.870 -0.023 0.000 1.071 357 L CA 2.008 56.837 54.840 -0.018 0.000 0.745 357 L CB -0.960 41.077 42.059 -0.037 0.000 0.892 357 L HN 0.564 nan 8.230 nan 0.000 0.431 358 S N -0.466 115.210 115.700 -0.040 0.000 2.370 358 S HA -0.287 4.193 4.470 0.016 0.000 0.226 358 S C 1.882 176.465 174.600 -0.029 0.000 1.033 358 S CA 1.385 59.559 58.200 -0.044 0.000 1.011 358 S CB -0.514 62.647 63.200 -0.065 0.000 0.852 358 S HN 0.467 nan 8.310 nan 0.000 0.457 359 Q N 0.747 120.536 119.800 -0.018 0.000 2.084 359 Q HA 0.022 4.372 4.340 0.016 0.000 0.202 359 Q C 2.392 178.387 176.000 -0.009 0.000 0.978 359 Q CA 1.640 57.434 55.803 -0.015 0.000 0.844 359 Q CB -0.427 28.307 28.738 -0.008 0.000 0.898 359 Q HN 0.574 nan 8.270 nan 0.000 0.426 360 L N -0.209 121.014 121.223 0.000 0.000 2.156 360 L HA -0.084 4.265 4.340 0.016 0.000 0.208 360 L C 2.273 179.145 176.870 0.003 0.000 1.095 360 L CA 0.701 55.544 54.840 0.006 0.000 0.770 360 L CB -0.331 41.737 42.059 0.015 0.000 0.914 360 L HN 0.174 nan 8.230 nan 0.000 0.439 361 A N -0.696 122.122 122.820 -0.003 0.000 2.123 361 A HA 0.073 4.402 4.320 0.016 0.000 0.214 361 A C 1.976 179.557 177.584 -0.005 0.000 1.152 361 A CA 0.709 52.745 52.037 -0.003 0.000 0.728 361 A CB -0.116 18.876 19.000 -0.012 0.000 0.814 361 A HN 0.396 nan 8.150 nan 0.000 0.464 362 L N -1.284 119.933 121.223 -0.010 0.000 2.638 362 L HA 0.116 4.466 4.340 0.016 0.000 0.232 362 L C 1.751 178.616 176.870 -0.008 0.000 1.099 362 L CA 1.197 56.031 54.840 -0.011 0.000 0.883 362 L CB 0.440 42.487 42.059 -0.019 0.000 1.136 362 L HN 0.528 nan 8.230 nan 0.000 0.492 363 T N -5.896 108.653 114.554 -0.007 0.000 3.252 363 T HA 0.183 4.543 4.350 0.016 0.000 0.295 363 T C 1.296 175.994 174.700 -0.003 0.000 0.897 363 T CA 0.526 62.622 62.100 -0.008 0.000 0.905 363 T CB 0.755 69.614 68.868 -0.015 0.000 1.202 363 T HN 0.209 nan 8.240 nan 0.000 0.592 364 G N 1.824 110.624 108.800 0.001 0.000 2.180 364 G HA2 -0.267 3.702 3.960 0.016 0.000 0.263 364 G HA3 -0.267 3.702 3.960 0.016 0.000 0.263 364 G C -0.144 174.758 174.900 0.003 0.000 0.989 364 G CA 0.859 45.962 45.100 0.006 0.000 0.692 364 G HN 0.802 nan 8.290 nan 0.000 0.526 365 K N -1.085 119.313 120.400 -0.003 0.000 2.532 365 K HA 0.678 5.008 4.320 0.016 0.000 0.265 365 K C -1.005 175.588 176.600 -0.013 0.000 0.948 365 K CA -0.472 55.811 56.287 -0.008 0.000 0.842 365 K CB 2.283 34.774 32.500 -0.015 0.000 1.392 365 K HN 0.137 nan 8.250 nan 0.000 0.436 366 T N 0.026 114.572 114.554 -0.014 0.000 2.886 366 T HA 0.125 4.485 4.350 0.016 0.000 0.292 366 T C 0.531 175.184 174.700 -0.078 0.000 1.012 366 T CA -0.623 61.462 62.100 -0.024 0.000 0.982 366 T CB 1.191 70.083 68.868 0.040 0.000 1.018 366 T HN 0.725 nan 8.240 nan 0.000 0.451 367 E N 2.301 122.389 120.200 -0.186 0.000 2.333 367 E HA -0.091 4.269 4.350 0.016 0.000 0.198 367 E C -0.112 176.310 176.600 -0.296 0.000 1.007 367 E CA 0.987 57.230 56.400 -0.261 0.000 0.845 367 E CB -0.313 29.181 29.700 -0.343 0.000 0.766 367 E HN 0.736 nan 8.360 nan 0.000 0.507 368 H N 0.457 119.521 119.070 -0.009 0.000 2.482 368 H HA 0.184 4.749 4.556 0.015 0.000 0.344 368 H C -0.678 174.646 175.328 -0.007 0.000 1.151 368 H CA -0.789 55.257 56.048 -0.004 0.000 1.300 368 H CB 1.025 30.791 29.762 0.006 0.000 1.494 368 H HN -0.021 nan 8.280 nan 0.000 0.542 369 D N 2.643 123.109 120.400 0.110 0.000 2.374 369 D HA 0.028 4.678 4.640 0.016 0.000 0.240 369 D C 0.229 176.526 176.300 -0.004 0.000 1.229 369 D CA -0.348 53.661 54.000 0.015 0.000 0.895 369 D CB 0.013 40.795 40.800 -0.030 0.000 1.046 369 D HN 0.600 nan 8.370 nan 0.000 0.498 370 I N 1.106 121.686 120.570 0.016 0.000 3.736 370 I HA 0.191 4.371 4.170 0.016 0.000 0.338 370 I C 1.180 177.235 176.117 -0.103 0.000 1.558 370 I CA -0.518 60.822 61.300 0.068 0.000 1.147 370 I CB 0.173 38.310 38.000 0.229 0.000 1.275 370 I HN 0.152 nan 8.210 nan 0.000 0.454 371 S N 2.533 118.105 115.700 -0.214 0.000 2.368 371 S HA -0.186 4.294 4.470 0.016 0.000 0.224 371 S C 1.943 176.343 174.600 -0.332 0.000 1.029 371 S CA 1.271 59.343 58.200 -0.213 0.000 0.988 371 S CB -0.770 62.322 63.200 -0.180 0.000 0.838 371 S HN 0.762 nan 8.310 nan 0.000 0.462 372 I N -2.281 117.922 120.570 -0.613 0.000 3.010 372 I HA 0.084 4.263 4.170 0.016 0.000 0.271 372 I C 0.754 176.452 176.117 -0.700 0.000 1.293 372 I CA 0.998 61.850 61.300 -0.746 0.000 1.452 372 I CB -0.670 36.689 38.000 -1.069 0.000 1.082 372 I HN 0.097 nan 8.210 nan 0.000 0.484 373 F N 1.039 120.884 119.950 -0.175 0.000 2.639 373 F HA 0.328 4.865 4.527 0.017 0.000 0.302 373 F C 1.388 177.146 175.800 -0.071 0.000 1.097 373 F CA -0.957 56.977 58.000 -0.109 0.000 1.294 373 F CB -0.654 38.295 39.000 -0.085 0.000 1.027 373 F HN -0.074 nan 8.300 nan 0.000 0.550 374 S N 1.504 117.212 115.700 0.014 0.000 2.525 374 S HA 0.032 4.512 4.470 0.016 0.000 0.285 374 S C 1.312 175.917 174.600 0.009 0.000 1.283 374 S CA -0.344 57.858 58.200 0.004 0.000 1.072 374 S CB 0.110 63.289 63.200 -0.035 0.000 0.867 374 S HN 0.460 nan 8.310 nan 0.000 0.492 375 I N 4.753 125.325 120.570 0.004 0.000 3.528 375 I HA 0.010 4.190 4.170 0.016 0.000 0.298 375 I C 0.969 177.074 176.117 -0.020 0.000 1.281 375 I CA 0.760 62.051 61.300 -0.015 0.000 1.269 375 I CB -0.403 37.572 38.000 -0.042 0.000 1.013 375 I HN 0.728 nan 8.210 nan 0.000 0.512 376 N N 0.374 119.064 118.700 -0.016 0.000 2.171 376 N HA 0.085 4.834 4.740 0.016 0.000 0.212 376 N C -0.068 175.432 175.510 -0.017 0.000 1.184 376 N CA -0.412 52.628 53.050 -0.017 0.000 0.888 376 N CB 0.492 38.969 38.487 -0.018 0.000 1.038 376 N HN 0.316 nan 8.380 nan 0.000 0.517 377 R N 1.175 121.665 120.500 -0.016 0.000 2.641 377 R HA 0.245 4.595 4.340 0.016 0.000 0.269 377 R C -2.140 174.156 176.300 -0.007 0.000 1.074 377 R CA -1.075 55.014 56.100 -0.018 0.000 1.133 377 R CB 0.077 30.363 30.300 -0.024 0.000 1.029 377 R HN -0.179 nan 8.270 nan 0.000 0.488 378 P HA -0.139 nan 4.420 nan 0.000 0.217 378 P C 1.151 178.455 177.300 0.007 0.000 1.150 378 P CA 1.899 64.998 63.100 -0.001 0.000 0.832 378 P CB -0.030 31.669 31.700 -0.003 0.000 0.787 379 A N -0.901 121.928 122.820 0.014 0.000 2.032 379 A HA -0.208 4.122 4.320 0.016 0.000 0.221 379 A C 2.032 179.633 177.584 0.027 0.000 1.165 379 A CA 1.551 53.604 52.037 0.027 0.000 0.645 379 A CB -1.588 17.442 19.000 0.050 0.000 0.807 379 A HN 0.121 nan 8.150 nan 0.000 0.453 380 L N -1.737 119.500 121.223 0.024 0.000 2.056 380 L HA -0.003 4.347 4.340 0.016 0.000 0.207 380 L C 1.026 177.904 176.870 0.013 0.000 1.078 380 L CA 1.495 56.347 54.840 0.021 0.000 0.749 380 L CB -0.330 41.737 42.059 0.014 0.000 0.901 380 L HN 0.427 nan 8.230 nan 0.000 0.433 381 K N 0.000 120.405 120.400 0.008 0.000 2.780 381 K HA 0.000 4.330 4.320 0.016 0.000 0.191 381 K CA 0.000 56.290 56.287 0.005 0.000 0.838 381 K CB 0.000 32.505 32.500 0.008 0.000 1.064 381 K HN 0.000 nan 8.250 nan 0.000 0.543