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 1zgr_1_B DATA FIRST_RESID 4 DATA SEQUENCE GMISVGPWGG SGGNYWSFKA NHAITEIVIH VKDNIKSISF KDASGDISGT DATA SEQUENCE FGGKDPRENE KGDEKKIKIH WPTEYLKSIS GSYGDYNGVL VIRSLSFITN DATA SEQUENCE LTTYGPFGST SGGESFSIPI ADSVVVGFHG RAGYYLDALG IFVQPVPHGT DATA SEQUENCE ISFGPWGGPA GDDAFNFKVG SWIKDIIIYA DAAINSIAFK DANGHCYGKF DATA SEQUENCE GGQDPNDIGV EKKVEIDGNL EHLKSISGTY GNYKGFEVVT SLSFITNVTK DATA SEQUENCE HGPFGIASGT SFSIPIEGSL VTGFHGKSGY YLDSIGIYVK PRDVEGSISI DATA SEQUENCE GPWGGSGGDP WSYTANEGIN QIIIYAGSNI KSVAFKDTSG LDSATFGGVN DATA SEQUENCE PKDTGEKNTV SINWPSEYLT SISGTYGQYK FKDVFTTITS LSFTTNLATY DATA SEQUENCE GPFGKASATS FSIPIHNNMV VGFHGRAGDY LDAIGIFVKP D 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.864 174.900 -0.059 0.000 0.946 4 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 5 M N 0.537 120.107 119.600 -0.050 0.000 2.644 5 M HA 0.761 5.240 4.480 -0.000 0.000 0.273 5 M C -1.833 174.513 176.300 0.077 0.000 1.253 5 M CA -1.149 54.154 55.300 0.005 0.000 0.852 5 M CB 2.187 34.766 32.600 -0.035 0.000 1.708 5 M HN 0.098 nan 8.290 nan 0.000 0.471 6 I N 1.106 121.773 120.570 0.162 0.000 2.530 6 I HA 0.441 4.610 4.170 -0.000 0.000 0.297 6 I C -0.332 175.949 176.117 0.272 0.000 1.011 6 I CA -0.659 60.752 61.300 0.186 0.000 1.107 6 I CB 2.315 40.429 38.000 0.190 0.000 1.285 6 I HN 0.842 nan 8.210 nan 0.000 0.436 7 S N 4.924 120.742 115.700 0.196 0.000 2.525 7 S HA 0.658 5.128 4.470 -0.000 0.000 0.278 7 S C -0.699 173.901 174.600 0.000 0.000 1.234 7 S CA -0.479 57.741 58.200 0.034 0.000 1.058 7 S CB 0.758 63.865 63.200 -0.154 0.000 0.983 7 S HN 0.318 nan 8.310 nan 0.000 0.495 8 V N 4.499 124.435 119.914 0.037 0.000 2.604 8 V HA 0.872 4.992 4.120 -0.000 0.000 0.305 8 V C 0.969 176.912 176.094 -0.252 0.000 1.043 8 V CA 0.164 62.459 62.300 -0.009 0.000 0.888 8 V CB 0.570 32.538 31.823 0.242 0.000 0.995 8 V HN 1.371 nan 8.190 nan 0.000 0.429 9 G N 5.502 113.865 108.800 -0.729 0.000 2.542 9 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.235 9 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.235 9 G C -2.834 171.699 174.900 -0.611 0.000 1.286 9 G CA -0.108 44.155 45.100 -1.396 0.000 0.904 9 G HN 0.774 nan 8.290 nan 0.000 0.577 10 P HA 0.446 nan 4.420 nan 0.000 0.281 10 P C -0.579 176.186 177.300 -0.893 0.000 1.281 10 P CA -0.485 62.231 63.100 -0.640 0.000 0.811 10 P CB 0.793 32.281 31.700 -0.354 0.000 1.154 11 W N -0.732 120.260 121.300 -0.514 0.000 2.606 11 W HA 0.536 5.196 4.660 -0.000 0.000 0.332 11 W C 0.532 176.656 176.519 -0.658 0.000 1.052 11 W CA 0.296 57.210 57.345 -0.718 0.000 1.223 11 W CB 1.951 30.700 29.460 -1.185 0.000 1.383 11 W HN 0.850 nan 8.180 nan 0.000 0.524 12 G N 0.541 108.911 108.800 -0.718 0.000 2.298 12 G HA2 0.218 4.178 3.960 -0.000 0.000 0.309 12 G HA3 0.218 4.178 3.960 -0.000 0.000 0.309 12 G C -0.531 174.207 174.900 -0.271 0.000 1.279 12 G CA -0.501 44.352 45.100 -0.413 0.000 1.042 12 G HN 0.745 nan 8.290 nan 0.000 0.480 13 G N -1.421 107.341 108.800 -0.063 0.000 2.543 13 G HA2 0.534 4.494 3.960 -0.000 0.000 0.290 13 G HA3 0.534 4.494 3.960 -0.000 0.000 0.290 13 G C 0.892 175.777 174.900 -0.024 0.000 1.310 13 G CA 0.919 46.009 45.100 -0.016 0.000 1.025 13 G HN 1.331 nan 8.290 nan 0.000 0.502 14 S N -0.801 114.896 115.700 -0.005 0.000 2.540 14 S HA 0.255 4.725 4.470 -0.000 0.000 0.218 14 S C 1.357 175.970 174.600 0.021 0.000 0.977 14 S CA 0.078 58.273 58.200 -0.008 0.000 0.918 14 S CB 0.295 63.483 63.200 -0.019 0.000 0.806 14 S HN 0.888 nan 8.310 nan 0.000 0.496 15 G N 0.968 109.794 108.800 0.045 0.000 2.683 15 G HA2 0.468 4.428 3.960 -0.000 0.000 0.260 15 G HA3 0.468 4.428 3.960 -0.000 0.000 0.260 15 G C 0.715 175.658 174.900 0.072 0.000 1.238 15 G CA 0.108 45.242 45.100 0.056 0.000 0.934 15 G HN 0.672 nan 8.290 nan 0.000 0.534 16 G N -0.391 108.447 108.800 0.063 0.000 2.633 16 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.263 16 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.263 16 G C -0.219 174.746 174.900 0.109 0.000 1.310 16 G CA 0.349 45.500 45.100 0.086 0.000 0.914 16 G HN 1.040 nan 8.290 nan 0.000 0.569 17 N N -1.405 117.393 118.700 0.163 0.000 2.319 17 N HA 0.519 5.259 4.740 -0.000 0.000 0.305 17 N C -0.327 175.340 175.510 0.261 0.000 1.103 17 N CA -0.651 52.515 53.050 0.194 0.000 0.815 17 N CB 1.418 40.017 38.487 0.187 0.000 1.288 17 N HN 0.694 nan 8.380 nan 0.000 0.493 18 Y N 2.325 122.678 120.300 0.089 0.000 2.788 18 Y HA 0.097 4.647 4.550 -0.000 0.000 0.341 18 Y C -0.359 175.641 175.900 0.167 0.000 1.258 18 Y CA 0.261 58.375 58.100 0.023 0.000 1.503 18 Y CB 0.351 38.800 38.460 -0.017 0.000 1.325 18 Y HN 0.464 nan 8.280 nan 0.000 0.614 19 W N 4.113 124.978 121.300 -0.725 0.000 3.167 19 W HA 0.624 5.283 4.660 -0.000 0.000 0.324 19 W C -1.870 174.177 176.519 -0.787 0.000 1.230 19 W CA -0.876 56.154 57.345 -0.524 0.000 1.184 19 W CB 0.793 30.041 29.460 -0.352 0.000 1.414 19 W HN 0.719 nan 8.180 nan 0.000 0.551 20 S N 1.125 116.828 115.700 0.004 0.000 2.569 20 S HA 0.839 5.309 4.470 -0.000 0.000 0.280 20 S C -1.805 173.114 174.600 0.532 0.000 1.111 20 S CA -0.634 57.689 58.200 0.206 0.000 0.887 20 S CB 2.903 66.303 63.200 0.333 0.000 1.095 20 S HN 0.618 nan 8.310 nan 0.000 0.476 21 F N 1.492 121.702 119.950 0.434 0.000 2.579 21 F HA 0.557 5.084 4.527 -0.001 0.000 0.325 21 F C -1.101 174.865 175.800 0.277 0.000 1.162 21 F CA -0.627 57.603 58.000 0.384 0.000 0.946 21 F CB 1.497 40.799 39.000 0.502 0.000 1.211 21 F HN 0.677 nan 8.300 nan 0.000 0.447 22 K N 5.855 125.946 120.400 -0.515 0.000 2.316 22 K HA 0.709 5.029 4.320 -0.000 0.000 0.267 22 K C -0.337 175.725 176.600 -0.897 0.000 1.025 22 K CA -0.807 55.123 56.287 -0.594 0.000 0.896 22 K CB 1.660 33.889 32.500 -0.451 0.000 1.124 22 K HN 0.654 nan 8.250 nan 0.000 0.451 23 A N 2.870 125.179 122.820 -0.852 0.000 2.425 23 A HA 0.089 4.408 4.320 -0.000 0.000 0.249 23 A C 0.625 178.006 177.584 -0.338 0.000 1.084 23 A CA -0.467 51.216 52.037 -0.591 0.000 0.781 23 A CB 0.203 19.093 19.000 -0.183 0.000 1.019 23 A HN 0.766 nan 8.150 nan 0.000 0.490 24 N N 0.562 119.102 118.700 -0.266 0.000 2.250 24 N HA -0.020 4.720 4.740 -0.000 0.000 0.181 24 N C 0.153 175.314 175.510 -0.582 0.000 1.017 24 N CA 1.058 53.867 53.050 -0.402 0.000 0.866 24 N CB -0.077 38.155 38.487 -0.424 0.000 0.985 24 N HN 0.806 nan 8.380 nan 0.000 0.429 25 H N -0.513 118.498 119.070 -0.099 0.000 2.771 25 H HA 0.496 5.052 4.556 -0.000 0.000 0.367 25 H C -0.091 175.076 175.328 -0.268 0.000 1.172 25 H CA -1.170 54.779 56.048 -0.166 0.000 1.186 25 H CB 1.215 30.898 29.762 -0.130 0.000 1.790 25 H HN -0.015 nan 8.280 nan 0.000 0.556 26 A N 1.714 124.281 122.820 -0.421 0.000 2.622 26 A HA -0.110 4.210 4.320 -0.000 0.000 0.236 26 A C 0.384 177.785 177.584 -0.306 0.000 1.003 26 A CA 0.243 51.880 52.037 -0.668 0.000 0.781 26 A CB -0.873 16.972 19.000 -1.926 0.000 0.902 26 A HN 0.529 nan 8.150 nan 0.000 0.496 27 I N 2.633 123.147 120.570 -0.092 0.000 2.533 27 I HA 0.117 4.287 4.170 -0.000 0.000 0.284 27 I C 1.565 177.720 176.117 0.062 0.000 1.109 27 I CA 1.122 62.478 61.300 0.094 0.000 1.412 27 I CB 0.976 39.132 38.000 0.260 0.000 1.396 27 I HN 0.842 nan 8.210 nan 0.000 0.543 28 T N 0.778 115.363 114.554 0.052 0.000 2.958 28 T HA 0.259 4.608 4.350 -0.000 0.000 0.256 28 T C 0.284 174.976 174.700 -0.013 0.000 0.983 28 T CA -0.334 61.786 62.100 0.034 0.000 0.924 28 T CB 0.243 69.119 68.868 0.014 0.000 1.136 28 T HN 0.585 nan 8.240 nan 0.000 0.506 29 E N 0.233 120.431 120.200 -0.002 0.000 2.356 29 E HA 0.644 4.994 4.350 -0.000 0.000 0.275 29 E C -1.932 174.615 176.600 -0.089 0.000 0.904 29 E CA -1.020 55.330 56.400 -0.083 0.000 0.757 29 E CB 2.008 31.643 29.700 -0.108 0.000 1.232 29 E HN 0.282 nan 8.360 nan 0.000 0.442 30 I N 2.723 123.145 120.570 -0.246 0.000 2.545 30 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 30 I C -1.043 174.796 176.117 -0.462 0.000 1.040 30 I CA -0.930 60.132 61.300 -0.397 0.000 1.068 30 I CB 2.152 39.773 38.000 -0.631 0.000 1.251 30 I HN 0.228 nan 8.210 nan 0.000 0.424 31 V N 6.521 126.138 119.914 -0.495 0.000 2.444 31 V HA 0.566 4.685 4.120 -0.000 0.000 0.294 31 V C -0.181 175.704 176.094 -0.349 0.000 1.022 31 V CA -0.529 61.540 62.300 -0.385 0.000 0.850 31 V CB 1.461 33.106 31.823 -0.298 0.000 0.992 31 V HN 0.593 nan 8.190 nan 0.000 0.426 32 I N 0.582 120.973 120.570 -0.299 0.000 2.740 32 I HA 0.649 4.819 4.170 -0.000 0.000 0.303 32 I C -0.627 175.415 176.117 -0.126 0.000 1.044 32 I CA -0.722 60.476 61.300 -0.171 0.000 1.064 32 I CB 2.345 40.248 38.000 -0.162 0.000 1.249 32 I HN 0.497 nan 8.210 nan 0.000 0.433 33 H N 3.751 122.745 119.070 -0.125 0.000 2.511 33 H HA 0.586 5.141 4.556 -0.000 0.000 0.328 33 H C -1.122 174.181 175.328 -0.043 0.000 1.044 33 H CA -0.616 55.381 56.048 -0.084 0.000 1.212 33 H CB 2.485 32.197 29.762 -0.083 0.000 1.428 33 H HN 0.385 nan 8.280 nan 0.000 0.483 34 V N 3.958 123.886 119.914 0.025 0.000 2.540 34 V HA 0.142 4.261 4.120 -0.000 0.000 0.302 34 V C 0.339 176.448 176.094 0.026 0.000 1.035 34 V CA -0.531 61.792 62.300 0.038 0.000 0.873 34 V CB 2.130 33.999 31.823 0.076 0.000 0.992 34 V HN 0.673 nan 8.190 nan 0.000 0.428 35 K N 2.092 122.494 120.400 0.004 0.000 2.639 35 K HA 0.339 4.659 4.320 -0.000 0.000 0.242 35 K C 1.008 177.606 176.600 -0.002 0.000 1.386 35 K CA 0.534 56.825 56.287 0.006 0.000 0.780 35 K CB 0.170 32.677 32.500 0.010 0.000 1.790 35 K HN 0.576 nan 8.250 nan 0.000 0.369 36 D N -0.029 120.339 120.400 -0.054 0.000 2.525 36 D HA 0.081 4.721 4.640 -0.000 0.000 0.248 36 D C -0.031 176.221 176.300 -0.080 0.000 1.000 36 D CA 0.270 54.253 54.000 -0.028 0.000 0.923 36 D CB 0.393 41.234 40.800 0.067 0.000 1.101 36 D HN 0.438 nan 8.370 nan 0.000 0.493 37 N N 0.167 118.711 118.700 -0.260 0.000 2.538 37 N HA 0.258 4.997 4.740 -0.000 0.000 0.292 37 N C -0.175 175.272 175.510 -0.105 0.000 1.262 37 N CA -0.668 52.257 53.050 -0.210 0.000 0.976 37 N CB 1.352 39.582 38.487 -0.429 0.000 1.161 37 N HN -0.215 nan 8.380 nan 0.000 0.598 38 I N 1.345 121.906 120.570 -0.015 0.000 2.301 38 I HA 0.088 4.258 4.170 -0.000 0.000 0.292 38 I C 0.888 177.041 176.117 0.060 0.000 1.046 38 I CA -0.391 60.943 61.300 0.056 0.000 1.282 38 I CB 1.266 39.342 38.000 0.125 0.000 1.409 38 I HN 0.669 nan 8.210 nan 0.000 0.484 39 K N 3.833 124.272 120.400 0.063 0.000 2.103 39 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 39 K C 0.724 177.384 176.600 0.100 0.000 1.052 39 K CA 0.652 57.007 56.287 0.113 0.000 0.945 39 K CB 0.104 32.660 32.500 0.094 0.000 0.722 39 K HN 0.795 nan 8.250 nan 0.000 0.443 40 S N -1.156 114.576 115.700 0.052 0.000 2.595 40 S HA 0.601 5.070 4.470 -0.000 0.000 0.270 40 S C -1.166 173.393 174.600 -0.068 0.000 1.145 40 S CA -1.063 57.118 58.200 -0.031 0.000 0.825 40 S CB 1.296 64.403 63.200 -0.154 0.000 1.107 40 S HN 0.083 nan 8.310 nan 0.000 0.461 41 I N 1.298 121.759 120.570 -0.181 0.000 2.827 41 I HA 0.758 4.927 4.170 -0.000 0.000 0.298 41 I C -1.016 174.736 176.117 -0.609 0.000 1.235 41 I CA -0.014 61.072 61.300 -0.356 0.000 1.021 41 I CB 2.124 39.982 38.000 -0.237 0.000 1.259 41 I HN 1.270 nan 8.210 nan 0.000 0.427 42 S N 4.362 119.503 115.700 -0.931 0.000 2.656 42 S HA 0.771 5.241 4.470 -0.000 0.000 0.273 42 S C -1.442 172.328 174.600 -1.383 0.000 1.168 42 S CA -0.599 56.976 58.200 -1.040 0.000 0.817 42 S CB 1.824 64.637 63.200 -0.645 0.000 1.146 42 S HN 0.437 nan 8.310 nan 0.000 0.475 43 F N 0.060 119.774 119.950 -0.395 0.000 2.650 43 F HA 0.808 5.335 4.527 -0.000 0.000 0.320 43 F C -0.191 175.436 175.800 -0.289 0.000 1.091 43 F CA -0.798 57.004 58.000 -0.330 0.000 0.962 43 F CB 2.159 40.994 39.000 -0.274 0.000 1.363 43 F HN 0.828 nan 8.300 nan 0.000 0.482 44 K N 1.259 121.711 120.400 0.087 0.000 2.535 44 K HA 0.364 4.684 4.320 -0.000 0.000 0.251 44 K C -2.022 174.660 176.600 0.136 0.000 0.942 44 K CA -0.688 55.635 56.287 0.060 0.000 0.798 44 K CB 1.835 34.320 32.500 -0.025 0.000 1.267 44 K HN 0.733 nan 8.250 nan 0.000 0.434 45 D N 2.499 122.998 120.400 0.164 0.000 2.487 45 D HA 0.315 4.955 4.640 -0.000 0.000 0.262 45 D C 0.803 177.120 176.300 0.029 0.000 1.130 45 D CA -0.327 53.749 54.000 0.127 0.000 1.038 45 D CB 1.010 41.938 40.800 0.213 0.000 1.142 45 D HN 0.434 nan 8.370 nan 0.000 0.575 46 A N -0.159 122.626 122.820 -0.058 0.000 1.972 46 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 46 A C 1.949 179.472 177.584 -0.102 0.000 1.169 46 A CA 2.037 54.022 52.037 -0.088 0.000 0.635 46 A CB -1.088 17.816 19.000 -0.159 0.000 0.810 46 A HN 0.635 nan 8.150 nan 0.000 0.446 47 S N -1.943 113.647 115.700 -0.184 0.000 2.603 47 S HA 0.331 4.800 4.470 -0.000 0.000 0.229 47 S C 1.476 176.045 174.600 -0.051 0.000 0.972 47 S CA 1.130 59.209 58.200 -0.202 0.000 0.935 47 S CB -0.356 62.624 63.200 -0.367 0.000 0.769 47 S HN 1.888 nan 8.310 nan 0.000 0.536 48 G N 0.689 109.485 108.800 -0.007 0.000 2.195 48 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 48 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 48 G C -0.458 174.462 174.900 0.034 0.000 0.984 48 G CA -0.042 45.062 45.100 0.007 0.000 0.633 48 G HN 0.562 nan 8.290 nan 0.000 0.525 49 D N 1.132 121.582 120.400 0.084 0.000 2.455 49 D HA 0.464 5.103 4.640 -0.000 0.000 0.241 49 D C 1.296 177.661 176.300 0.108 0.000 1.138 49 D CA 0.523 54.594 54.000 0.119 0.000 0.877 49 D CB 0.772 41.690 40.800 0.197 0.000 1.187 49 D HN 0.811 nan 8.370 nan 0.000 0.451 50 I N -1.666 118.933 120.570 0.048 0.000 2.707 50 I HA 0.367 4.537 4.170 -0.000 0.000 0.309 50 I C 1.126 177.184 176.117 -0.097 0.000 1.001 50 I CA -0.739 60.530 61.300 -0.052 0.000 1.129 50 I CB 1.972 39.904 38.000 -0.113 0.000 1.308 50 I HN 0.220 nan 8.210 nan 0.000 0.466 51 S N 2.642 118.113 115.700 -0.381 0.000 2.478 51 S HA 0.373 4.842 4.470 -0.000 0.000 0.222 51 S C 1.041 175.410 174.600 -0.386 0.000 1.008 51 S CA 0.228 58.119 58.200 -0.514 0.000 0.928 51 S CB -0.762 61.857 63.200 -0.969 0.000 0.781 51 S HN 1.874 nan 8.310 nan 0.000 0.518 52 G N 0.097 108.639 108.800 -0.430 0.000 2.787 52 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.685 52 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.685 52 G C -0.529 173.780 174.900 -0.984 0.000 1.437 52 G CA -0.423 44.344 45.100 -0.554 0.000 0.872 52 G HN 0.491 nan 8.290 nan 0.000 0.566 53 T N 1.491 115.533 114.554 -0.852 0.000 2.767 53 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 53 T C -0.062 174.066 174.700 -0.954 0.000 0.963 53 T CA 0.149 61.756 62.100 -0.821 0.000 1.019 53 T CB 0.357 68.929 68.868 -0.493 0.000 0.923 53 T HN 0.462 nan 8.240 nan 0.000 0.468 54 F N 2.373 121.989 119.950 -0.557 0.000 2.404 54 F HA 0.612 5.139 4.527 -0.000 0.000 0.354 54 F C 1.226 176.811 175.800 -0.358 0.000 1.122 54 F CA -0.319 57.298 58.000 -0.638 0.000 1.080 54 F CB 1.000 39.130 39.000 -1.449 0.000 1.131 54 F HN 0.921 nan 8.300 nan 0.000 0.471 55 G N 1.232 109.992 108.800 -0.066 0.000 2.685 55 G HA2 0.342 4.302 3.960 -0.000 0.000 0.387 55 G HA3 0.342 4.302 3.960 -0.000 0.000 0.387 55 G C 0.489 175.333 174.900 -0.093 0.000 1.324 55 G CA -0.271 44.821 45.100 -0.013 0.000 0.878 55 G HN 1.713 nan 8.290 nan 0.000 0.527 56 G N -1.427 107.332 108.800 -0.069 0.000 2.148 56 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.254 56 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.254 56 G C 0.881 175.687 174.900 -0.156 0.000 0.981 56 G CA 1.300 46.319 45.100 -0.135 0.000 0.670 56 G HN 1.220 nan 8.290 nan 0.000 0.528 57 K N 0.953 121.284 120.400 -0.115 0.000 2.591 57 K HA 0.064 4.384 4.320 -0.000 0.000 0.197 57 K C 0.378 176.801 176.600 -0.295 0.000 1.026 57 K CA -0.067 56.157 56.287 -0.105 0.000 1.127 57 K CB -0.016 32.508 32.500 0.041 0.000 0.871 57 K HN 0.538 nan 8.250 nan 0.000 0.507 58 D N 1.961 122.116 120.400 -0.409 0.000 2.343 58 D HA 0.043 4.683 4.640 -0.000 0.000 0.255 58 D C -1.606 174.480 176.300 -0.358 0.000 1.187 58 D CA -1.456 52.174 54.000 -0.617 0.000 0.875 58 D CB 1.558 42.098 40.800 -0.434 0.000 1.136 58 D HN -0.031 nan 8.370 nan 0.000 0.469 59 P HA 0.019 nan 4.420 nan 0.000 0.242 59 P C 0.401 177.624 177.300 -0.128 0.000 1.197 59 P CA 0.339 63.325 63.100 -0.190 0.000 0.765 59 P CB 0.465 32.074 31.700 -0.153 0.000 0.936 60 R N 0.087 120.507 120.500 -0.133 0.000 2.649 60 R HA 0.181 4.520 4.340 -0.000 0.000 0.270 60 R C 1.248 177.528 176.300 -0.035 0.000 1.105 60 R CA 0.008 56.075 56.100 -0.055 0.000 1.193 60 R CB 0.641 30.934 30.300 -0.012 0.000 1.120 60 R HN 0.075 nan 8.270 nan 0.000 0.561 61 E N 0.564 120.761 120.200 -0.005 0.000 2.419 61 E HA -0.089 4.261 4.350 -0.000 0.000 0.197 61 E C 0.603 177.214 176.600 0.019 0.000 0.920 61 E CA 0.212 56.611 56.400 -0.001 0.000 1.085 61 E CB 0.116 29.814 29.700 -0.003 0.000 1.084 61 E HN 0.699 nan 8.360 nan 0.000 0.490 62 N N 0.251 118.970 118.700 0.031 0.000 2.523 62 N HA -0.073 4.667 4.740 -0.000 0.000 0.208 62 N C 0.681 176.232 175.510 0.068 0.000 1.313 62 N CA 0.361 53.438 53.050 0.044 0.000 0.853 62 N CB 0.381 38.894 38.487 0.044 0.000 1.090 62 N HN 0.040 nan 8.380 nan 0.000 0.463 63 E N -0.414 119.825 120.200 0.065 0.000 2.630 63 E HA 0.201 4.550 4.350 -0.000 0.000 0.218 63 E C 0.978 177.616 176.600 0.062 0.000 0.977 63 E CA -0.052 56.404 56.400 0.093 0.000 1.038 63 E CB 0.336 30.101 29.700 0.108 0.000 1.051 63 E HN 0.275 nan 8.360 nan 0.000 0.487 64 K N -0.140 120.288 120.400 0.045 0.000 2.007 64 K HA 0.189 4.509 4.320 -0.000 0.000 0.206 64 K C 0.629 177.303 176.600 0.123 0.000 1.047 64 K CA 0.905 57.221 56.287 0.049 0.000 0.937 64 K CB -0.002 32.526 32.500 0.046 0.000 0.718 64 K HN 0.227 nan 8.250 nan 0.000 0.438 65 G N 1.551 110.411 108.800 0.100 0.000 2.733 65 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.686 65 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.686 65 G C -1.466 173.467 174.900 0.056 0.000 1.373 65 G CA -0.569 44.584 45.100 0.087 0.000 0.838 65 G HN 0.205 nan 8.290 nan 0.000 0.588 66 D N 0.758 121.142 120.400 -0.026 0.000 2.308 66 D HA 0.341 4.981 4.640 -0.000 0.000 0.251 66 D C 0.790 176.915 176.300 -0.292 0.000 1.127 66 D CA 0.013 53.949 54.000 -0.107 0.000 0.876 66 D CB 1.566 42.336 40.800 -0.051 0.000 1.176 66 D HN 0.635 nan 8.370 nan 0.000 0.446 67 E N 1.629 121.553 120.200 -0.460 0.000 2.324 67 E HA 0.087 4.437 4.350 -0.000 0.000 0.271 67 E C -0.860 175.538 176.600 -0.337 0.000 1.028 67 E CA -0.225 55.783 56.400 -0.654 0.000 0.890 67 E CB 0.465 29.825 29.700 -0.567 0.000 1.004 67 E HN 0.060 nan 8.360 nan 0.000 0.431 68 K N 3.343 123.543 120.400 -0.333 0.000 2.376 68 K HA 0.328 4.648 4.320 -0.000 0.000 0.257 68 K C -1.092 175.313 176.600 -0.325 0.000 0.939 68 K CA -0.560 55.567 56.287 -0.266 0.000 0.809 68 K CB 1.710 34.044 32.500 -0.276 0.000 1.121 68 K HN 0.262 nan 8.250 nan 0.000 0.425 69 K N 2.922 123.173 120.400 -0.248 0.000 2.159 69 K HA 0.493 4.813 4.320 -0.000 0.000 0.266 69 K C -0.417 176.023 176.600 -0.266 0.000 0.975 69 K CA -0.528 55.604 56.287 -0.258 0.000 0.865 69 K CB 1.293 33.680 32.500 -0.189 0.000 1.087 69 K HN 0.427 nan 8.250 nan 0.000 0.446 70 I N 2.736 123.104 120.570 -0.337 0.000 2.389 70 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 70 I C -0.138 175.779 176.117 -0.332 0.000 0.999 70 I CA -0.715 60.371 61.300 -0.357 0.000 1.129 70 I CB 1.581 39.330 38.000 -0.418 0.000 1.288 70 I HN 0.387 nan 8.210 nan 0.000 0.444 71 K N 6.562 126.755 120.400 -0.346 0.000 2.130 71 K HA 0.592 4.911 4.320 -0.000 0.000 0.268 71 K C -1.037 175.399 176.600 -0.273 0.000 0.983 71 K CA -0.663 55.436 56.287 -0.313 0.000 0.893 71 K CB 1.267 33.539 32.500 -0.379 0.000 1.066 71 K HN 0.438 nan 8.250 nan 0.000 0.450 72 I N 4.203 124.695 120.570 -0.130 0.000 2.406 72 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 72 I C 0.069 176.246 176.117 0.099 0.000 0.999 72 I CA -0.543 60.832 61.300 0.124 0.000 1.124 72 I CB 1.402 39.537 38.000 0.225 0.000 1.289 72 I HN 0.653 nan 8.210 nan 0.000 0.441 73 H N 5.183 124.380 119.070 0.211 0.000 2.680 73 H HA 0.052 4.607 4.556 -0.001 0.000 0.224 73 H C -0.053 175.418 175.328 0.238 0.000 1.866 73 H CA -0.379 55.783 56.048 0.190 0.000 1.302 73 H CB 0.387 30.230 29.762 0.134 0.000 1.709 73 H HN 0.612 nan 8.280 nan 0.000 0.537 74 W N 4.811 126.202 121.300 0.152 0.000 2.181 74 W HA 0.058 4.717 4.660 -0.000 0.000 0.335 74 W C -1.836 174.756 176.519 0.121 0.000 1.310 74 W CA -1.413 56.022 57.345 0.150 0.000 1.226 74 W CB 0.993 30.531 29.460 0.131 0.000 1.155 74 W HN 0.324 nan 8.180 nan 0.000 0.565 75 P HA 0.010 nan 4.420 nan 0.000 0.261 75 P C 1.268 178.290 177.300 -0.463 0.000 1.268 75 P CA 0.651 63.003 63.100 -1.247 0.000 0.833 75 P CB 0.193 31.062 31.700 -1.386 0.000 1.231 76 T N -3.039 111.428 114.554 -0.144 0.000 2.904 76 T HA -0.019 4.330 4.350 -0.000 0.000 0.267 76 T C 0.760 175.488 174.700 0.047 0.000 1.059 76 T CA 0.581 62.662 62.100 -0.032 0.000 1.137 76 T CB -0.064 68.803 68.868 -0.002 0.000 0.879 76 T HN 0.174 nan 8.240 nan 0.000 0.467 77 E N 0.694 120.977 120.200 0.138 0.000 2.183 77 E HA 0.495 4.845 4.350 -0.000 0.000 0.271 77 E C -1.573 175.248 176.600 0.368 0.000 0.919 77 E CA -1.267 55.235 56.400 0.170 0.000 0.781 77 E CB 1.113 30.964 29.700 0.252 0.000 1.140 77 E HN 0.557 nan 8.360 nan 0.000 0.402 78 Y N 1.610 122.104 120.300 0.323 0.000 2.492 78 Y HA 0.433 4.983 4.550 -0.000 0.000 0.346 78 Y C -1.116 174.969 175.900 0.308 0.000 0.997 78 Y CA -1.346 57.003 58.100 0.415 0.000 1.025 78 Y CB 0.686 39.435 38.460 0.482 0.000 1.263 78 Y HN 0.351 nan 8.280 nan 0.000 0.454 79 L N 4.566 126.063 121.223 0.457 0.000 2.499 79 L HA 0.153 4.492 4.340 -0.000 0.000 0.273 79 L C 0.880 177.991 176.870 0.400 0.000 1.195 79 L CA 0.361 55.428 54.840 0.377 0.000 0.882 79 L CB 1.120 43.399 42.059 0.367 0.000 1.133 79 L HN 1.068 nan 8.230 nan 0.000 0.483 80 K N 1.095 121.671 120.400 0.294 0.000 2.511 80 K HA 0.237 4.557 4.320 -0.000 0.000 0.209 80 K C 0.338 177.044 176.600 0.176 0.000 1.301 80 K CA -0.251 56.195 56.287 0.266 0.000 0.967 80 K CB 1.040 33.693 32.500 0.255 0.000 1.109 80 K HN 0.441 nan 8.250 nan 0.000 0.561 81 S N -0.091 115.716 115.700 0.179 0.000 2.655 81 S HA 0.599 5.069 4.470 -0.000 0.000 0.266 81 S C -1.846 172.863 174.600 0.182 0.000 1.149 81 S CA -0.680 57.612 58.200 0.153 0.000 0.818 81 S CB 0.897 64.161 63.200 0.106 0.000 1.130 81 S HN 0.394 nan 8.310 nan 0.000 0.476 82 I N -0.405 120.244 120.570 0.132 0.000 3.279 82 I HA 0.942 5.112 4.170 -0.000 0.000 0.315 82 I C -0.812 175.241 176.117 -0.107 0.000 1.225 82 I CA -0.748 60.590 61.300 0.063 0.000 0.947 82 I CB 1.842 39.950 38.000 0.180 0.000 1.293 82 I HN 0.800 nan 8.210 nan 0.000 0.468 83 S N 0.689 116.206 115.700 -0.306 0.000 2.615 83 S HA 1.025 5.495 4.470 -0.000 0.000 0.269 83 S C -0.528 173.534 174.600 -0.897 0.000 1.161 83 S CA -0.041 57.749 58.200 -0.682 0.000 0.817 83 S CB 1.469 64.409 63.200 -0.433 0.000 1.131 83 S HN 2.025 nan 8.310 nan 0.000 0.467 84 G N 0.372 108.375 108.800 -1.328 0.000 2.399 84 G HA2 0.594 4.554 3.960 -0.000 0.000 0.256 84 G HA3 0.594 4.554 3.960 -0.000 0.000 0.256 84 G C -0.928 173.642 174.900 -0.550 0.000 1.236 84 G CA 0.092 44.744 45.100 -0.746 0.000 0.914 84 G HN 2.132 nan 8.290 nan 0.000 0.482 85 S N -1.368 114.319 115.700 -0.021 0.000 2.570 85 S HA 0.840 5.310 4.470 -0.000 0.000 0.270 85 S C -1.261 173.526 174.600 0.312 0.000 1.149 85 S CA -0.514 57.745 58.200 0.098 0.000 0.837 85 S CB 1.795 64.955 63.200 -0.068 0.000 1.124 85 S HN 2.071 nan 8.310 nan 0.000 0.465 86 Y N -1.243 119.201 120.300 0.239 0.000 2.524 86 Y HA 0.976 5.526 4.550 -0.000 0.000 0.347 86 Y C 0.049 176.034 175.900 0.141 0.000 1.005 86 Y CA -0.524 57.691 58.100 0.192 0.000 1.025 86 Y CB 1.307 39.890 38.460 0.205 0.000 1.275 86 Y HN 1.246 nan 8.280 nan 0.000 0.460 87 G N 0.668 109.615 108.800 0.245 0.000 2.427 87 G HA2 0.267 4.226 3.960 -0.000 0.000 0.306 87 G HA3 0.267 4.226 3.960 -0.000 0.000 0.306 87 G C -2.090 172.918 174.900 0.181 0.000 1.280 87 G CA -1.095 44.111 45.100 0.176 0.000 0.837 87 G HN 0.778 nan 8.290 nan 0.000 0.482 88 D N -0.846 119.637 120.400 0.139 0.000 2.455 88 D HA 0.404 5.043 4.640 -0.000 0.000 0.241 88 D C -1.030 175.369 176.300 0.164 0.000 1.138 88 D CA 0.813 54.891 54.000 0.129 0.000 0.877 88 D CB 0.377 41.224 40.800 0.078 0.000 1.187 88 D HN 0.441 nan 8.370 nan 0.000 0.451 89 Y N 3.595 123.902 120.300 0.011 0.000 2.315 89 Y HA 0.221 4.771 4.550 -0.001 0.000 0.324 89 Y C -0.533 175.353 175.900 -0.023 0.000 1.062 89 Y CA -0.957 57.116 58.100 -0.045 0.000 1.159 89 Y CB 0.579 38.950 38.460 -0.149 0.000 1.145 89 Y HN 0.479 nan 8.280 nan 0.000 0.442 90 N N 3.953 122.356 118.700 -0.495 0.000 2.708 90 N HA -0.201 4.538 4.740 -0.000 0.000 0.249 90 N C 0.854 176.337 175.510 -0.045 0.000 1.097 90 N CA 1.919 54.796 53.050 -0.287 0.000 0.710 90 N CB -1.302 37.009 38.487 -0.294 0.000 1.032 90 N HN 1.499 nan 8.380 nan 0.000 0.551 91 G N -3.225 105.569 108.800 -0.012 0.000 2.141 91 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 91 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 91 G C -0.157 174.794 174.900 0.086 0.000 0.982 91 G CA 0.250 45.373 45.100 0.039 0.000 0.662 91 G HN 0.603 nan 8.290 nan 0.000 0.527 92 V N 1.398 121.390 119.914 0.130 0.000 2.604 92 V HA 0.609 4.728 4.120 -0.000 0.000 0.305 92 V C 0.531 176.731 176.094 0.177 0.000 1.043 92 V CA -1.146 61.258 62.300 0.172 0.000 0.888 92 V CB 2.102 34.088 31.823 0.273 0.000 0.995 92 V HN 0.263 nan 8.190 nan 0.000 0.429 93 L N 6.686 128.005 121.223 0.160 0.000 2.283 93 L HA 0.586 4.926 4.340 -0.000 0.000 0.287 93 L C -0.332 176.652 176.870 0.190 0.000 1.073 93 L CA 0.327 55.274 54.840 0.178 0.000 0.822 93 L CB 0.967 43.116 42.059 0.151 0.000 1.186 93 L HN 0.733 nan 8.230 nan 0.000 0.436 94 V N 3.615 123.661 119.914 0.220 0.000 3.160 94 V HA 0.526 4.646 4.120 -0.000 0.000 0.310 94 V C -0.022 176.221 176.094 0.248 0.000 1.181 94 V CA -1.225 61.202 62.300 0.212 0.000 1.047 94 V CB 2.361 34.289 31.823 0.175 0.000 1.068 94 V HN 0.378 nan 8.190 nan 0.000 0.441 95 I N 2.138 122.852 120.570 0.240 0.000 2.505 95 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 95 I C 1.423 177.659 176.117 0.198 0.000 1.104 95 I CA 0.686 62.154 61.300 0.281 0.000 1.387 95 I CB 0.723 38.894 38.000 0.285 0.000 1.404 95 I HN 0.815 nan 8.210 nan 0.000 0.528 96 R N 3.382 124.002 120.500 0.199 0.000 2.128 96 R HA 0.064 4.403 4.340 -0.000 0.000 0.211 96 R C 0.356 176.714 176.300 0.096 0.000 1.067 96 R CA 0.476 56.642 56.100 0.110 0.000 1.010 96 R CB 0.358 30.714 30.300 0.093 0.000 0.922 96 R HN 0.787 nan 8.270 nan 0.000 0.457 97 S N -0.688 115.082 115.700 0.116 0.000 2.579 97 S HA 0.582 5.052 4.470 -0.000 0.000 0.272 97 S C -1.006 173.641 174.600 0.078 0.000 1.141 97 S CA -0.990 57.264 58.200 0.090 0.000 0.843 97 S CB 1.975 65.189 63.200 0.023 0.000 1.122 97 S HN 0.004 nan 8.310 nan 0.000 0.468 98 L N 1.246 122.514 121.223 0.075 0.000 2.445 98 L HA 0.712 5.052 4.340 -0.000 0.000 0.262 98 L C -0.799 176.006 176.870 -0.108 0.000 0.974 98 L CA -0.502 54.308 54.840 -0.050 0.000 0.822 98 L CB 2.591 44.643 42.059 -0.012 0.000 1.339 98 L HN 0.841 nan 8.230 nan 0.000 0.409 99 S N 1.221 116.718 115.700 -0.340 0.000 2.568 99 S HA 0.750 5.220 4.470 -0.000 0.000 0.293 99 S C -1.232 173.132 174.600 -0.393 0.000 1.089 99 S CA -0.463 57.603 58.200 -0.223 0.000 0.945 99 S CB 1.797 64.919 63.200 -0.131 0.000 1.077 99 S HN 0.287 nan 8.310 nan 0.000 0.485 100 F N 1.574 121.719 119.950 0.325 0.000 2.477 100 F HA 0.571 5.097 4.527 -0.001 0.000 0.335 100 F C -0.195 175.775 175.800 0.284 0.000 1.130 100 F CA -0.659 57.554 58.000 0.356 0.000 0.948 100 F CB 0.932 40.202 39.000 0.450 0.000 1.154 100 F HN 0.280 nan 8.300 nan 0.000 0.439 101 I N 2.820 123.595 120.570 0.341 0.000 2.354 101 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 101 I C 0.033 176.251 176.117 0.169 0.000 0.989 101 I CA -0.166 61.238 61.300 0.173 0.000 1.188 101 I CB 1.898 39.945 38.000 0.078 0.000 1.342 101 I HN 0.551 nan 8.210 nan 0.000 0.457 102 T N 3.232 117.832 114.554 0.076 0.000 2.910 102 T HA 0.181 4.531 4.350 -0.000 0.000 0.287 102 T C 1.151 175.778 174.700 -0.121 0.000 1.050 102 T CA -0.651 61.465 62.100 0.027 0.000 1.011 102 T CB 1.301 70.237 68.868 0.114 0.000 1.195 102 T HN 0.719 nan 8.240 nan 0.000 0.540 103 N N 1.088 119.597 118.700 -0.318 0.000 2.381 103 N HA -0.046 4.694 4.740 -0.000 0.000 0.182 103 N C 1.387 176.795 175.510 -0.171 0.000 1.025 103 N CA 1.256 54.109 53.050 -0.328 0.000 0.888 103 N CB -0.230 37.880 38.487 -0.629 0.000 0.965 103 N HN 0.490 nan 8.380 nan 0.000 0.438 104 L N -1.649 119.492 121.223 -0.137 0.000 2.470 104 L HA 0.271 4.611 4.340 -0.000 0.000 0.219 104 L C 0.953 177.748 176.870 -0.125 0.000 1.071 104 L CA 0.221 55.000 54.840 -0.103 0.000 0.850 104 L CB 0.280 42.296 42.059 -0.072 0.000 1.040 104 L HN 0.164 nan 8.230 nan 0.000 0.475 105 T N -1.830 112.625 114.554 -0.165 0.000 2.654 105 T HA 0.287 4.636 4.350 -0.000 0.000 0.303 105 T C -1.443 173.078 174.700 -0.299 0.000 1.656 105 T CA -0.319 61.632 62.100 -0.248 0.000 0.971 105 T CB 1.850 70.519 68.868 -0.331 0.000 1.811 105 T HN -0.164 nan 8.240 nan 0.000 0.483 106 T N 2.020 116.368 114.554 -0.344 0.000 2.824 106 T HA 0.659 5.009 4.350 -0.000 0.000 0.282 106 T C -1.564 172.951 174.700 -0.308 0.000 0.993 106 T CA -0.246 61.709 62.100 -0.242 0.000 0.967 106 T CB 0.518 69.312 68.868 -0.123 0.000 0.960 106 T HN 0.421 nan 8.240 nan 0.000 0.441 107 Y N 1.542 121.960 120.300 0.197 0.000 2.330 107 Y HA 0.646 5.196 4.550 -0.001 0.000 0.336 107 Y C 1.055 177.058 175.900 0.172 0.000 1.036 107 Y CA -0.057 58.190 58.100 0.246 0.000 1.125 107 Y CB 1.676 40.400 38.460 0.440 0.000 1.194 107 Y HN 1.090 nan 8.280 nan 0.000 0.469 108 G N 2.988 111.688 108.800 -0.167 0.000 2.373 108 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.634 108 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.634 108 G C -3.084 171.590 174.900 -0.377 0.000 1.267 108 G CA -1.449 43.235 45.100 -0.693 0.000 1.008 108 G HN 0.503 nan 8.290 nan 0.000 0.497 109 P HA 0.627 nan 4.420 nan 0.000 0.275 109 P C -1.057 175.989 177.300 -0.424 0.000 1.228 109 P CA -0.097 62.828 63.100 -0.291 0.000 0.786 109 P CB 0.403 32.007 31.700 -0.160 0.000 0.927 110 F N 0.919 120.890 119.950 0.036 0.000 2.444 110 F HA 0.610 5.136 4.527 -0.001 0.000 0.342 110 F C 1.245 177.063 175.800 0.030 0.000 1.121 110 F CA 0.349 58.381 58.000 0.053 0.000 0.997 110 F CB 1.679 40.744 39.000 0.108 0.000 1.130 110 F HN 0.750 nan 8.300 nan 0.000 0.454 111 G N 1.136 110.036 108.800 0.167 0.000 2.631 111 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.504 111 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.504 111 G C -0.828 174.099 174.900 0.045 0.000 1.306 111 G CA -0.704 44.454 45.100 0.097 0.000 0.897 111 G HN 0.841 nan 8.290 nan 0.000 0.520 112 S N -0.443 115.278 115.700 0.034 0.000 2.474 112 S HA 0.512 4.982 4.470 -0.000 0.000 0.276 112 S C 1.848 176.451 174.600 0.005 0.000 1.227 112 S CA 0.966 59.178 58.200 0.020 0.000 1.050 112 S CB 0.581 63.799 63.200 0.030 0.000 0.939 112 S HN 1.837 nan 8.310 nan 0.000 0.490 113 T N 1.684 116.229 114.554 -0.015 0.000 2.896 113 T HA 0.010 4.359 4.350 -0.000 0.000 0.263 113 T C 1.084 175.766 174.700 -0.030 0.000 1.050 113 T CA 0.695 62.774 62.100 -0.035 0.000 1.140 113 T CB -0.689 68.147 68.868 -0.052 0.000 0.877 113 T HN 0.784 nan 8.240 nan 0.000 0.457 114 S N 1.281 116.971 115.700 -0.017 0.000 2.437 114 S HA 0.563 5.033 4.470 -0.000 0.000 0.304 114 S C 0.301 174.901 174.600 -0.000 0.000 1.167 114 S CA -0.277 57.916 58.200 -0.011 0.000 1.106 114 S CB -0.227 62.970 63.200 -0.005 0.000 1.099 114 S HN 1.062 nan 8.310 nan 0.000 0.524 115 G N 1.856 110.650 108.800 -0.009 0.000 2.308 115 G HA2 0.531 4.491 3.960 -0.000 0.000 0.288 115 G HA3 0.531 4.491 3.960 -0.000 0.000 0.288 115 G C 0.357 175.237 174.900 -0.034 0.000 1.722 115 G CA -0.098 45.001 45.100 -0.002 0.000 0.924 115 G HN 1.240 nan 8.290 nan 0.000 0.732 116 G N 0.831 109.610 108.800 -0.035 0.000 2.998 116 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.855 116 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.855 116 G C 0.367 175.187 174.900 -0.133 0.000 1.032 116 G CA 0.891 45.949 45.100 -0.071 0.000 0.804 116 G HN 0.869 nan 8.290 nan 0.000 0.970 117 E N 1.391 121.434 120.200 -0.262 0.000 2.217 117 E HA 0.346 4.695 4.350 -0.000 0.000 0.279 117 E C 0.607 176.942 176.600 -0.443 0.000 1.068 117 E CA 0.363 56.523 56.400 -0.401 0.000 0.882 117 E CB 0.919 30.225 29.700 -0.657 0.000 1.039 117 E HN 0.551 nan 8.360 nan 0.000 0.418 118 S N 2.909 118.488 115.700 -0.203 0.000 2.654 118 S HA 0.712 5.181 4.470 -0.000 0.000 0.283 118 S C -0.217 174.384 174.600 0.002 0.000 1.180 118 S CA -0.846 57.268 58.200 -0.144 0.000 1.021 118 S CB 0.770 63.876 63.200 -0.156 0.000 1.018 118 S HN 0.385 nan 8.310 nan 0.000 0.532 119 F N -0.867 118.998 119.950 -0.141 0.000 2.588 119 F HA 0.889 5.416 4.527 -0.000 0.000 0.314 119 F C -0.566 175.056 175.800 -0.297 0.000 1.069 119 F CA -0.792 57.071 58.000 -0.229 0.000 0.931 119 F CB 1.565 40.266 39.000 -0.499 0.000 1.260 119 F HN 0.861 nan 8.300 nan 0.000 0.465 120 S N 1.822 117.441 115.700 -0.135 0.000 2.579 120 S HA 0.824 5.293 4.470 -0.000 0.000 0.272 120 S C -1.421 173.194 174.600 0.025 0.000 1.141 120 S CA -0.919 57.191 58.200 -0.150 0.000 0.843 120 S CB 1.704 64.846 63.200 -0.097 0.000 1.122 120 S HN 0.791 nan 8.310 nan 0.000 0.468 121 I N 1.624 122.228 120.570 0.057 0.000 2.410 121 I HA 0.397 4.567 4.170 -0.000 0.000 0.286 121 I C -2.512 173.720 176.117 0.192 0.000 1.009 121 I CA -2.256 59.181 61.300 0.228 0.000 1.111 121 I CB 2.100 40.277 38.000 0.296 0.000 1.262 121 I HN 0.457 nan 8.210 nan 0.000 0.443 122 P HA 0.307 nan 4.420 nan 0.000 0.225 122 P C -0.359 176.961 177.300 0.033 0.000 1.813 122 P CA 0.096 63.222 63.100 0.043 0.000 1.013 122 P CB 0.241 31.878 31.700 -0.105 0.000 1.961 123 I N 0.627 121.209 120.570 0.020 0.000 2.676 123 I HA 0.733 4.903 4.170 -0.000 0.000 0.309 123 I C -0.708 175.290 176.117 -0.197 0.000 0.990 123 I CA -0.815 60.377 61.300 -0.179 0.000 1.168 123 I CB 1.773 39.728 38.000 -0.075 0.000 1.343 123 I HN 0.188 nan 8.210 nan 0.000 0.482 124 A N 3.572 126.225 122.820 -0.279 0.000 2.606 124 A HA 0.550 4.870 4.320 -0.000 0.000 0.293 124 A C -0.556 176.945 177.584 -0.139 0.000 1.082 124 A CA -0.302 51.636 52.037 -0.164 0.000 0.685 124 A CB 1.175 20.079 19.000 -0.160 0.000 1.284 124 A HN 0.756 nan 8.150 nan 0.000 0.408 125 D N -0.217 120.153 120.400 -0.050 0.000 2.981 125 D HA -0.132 4.507 4.640 -0.000 0.000 0.223 125 D C 0.285 176.571 176.300 -0.023 0.000 1.151 125 D CA 1.794 55.782 54.000 -0.021 0.000 0.827 125 D CB -1.420 39.359 40.800 -0.035 0.000 1.101 125 D HN 1.097 nan 8.370 nan 0.000 0.426 126 S N -1.819 113.883 115.700 0.004 0.000 2.578 126 S HA 0.800 5.270 4.470 -0.000 0.000 0.301 126 S C -0.126 174.534 174.600 0.100 0.000 1.091 126 S CA -0.751 57.461 58.200 0.021 0.000 1.032 126 S CB 2.943 66.144 63.200 0.002 0.000 1.064 126 S HN 0.014 nan 8.310 nan 0.000 0.508 127 V N 2.096 122.045 119.914 0.059 0.000 2.540 127 V HA 0.392 4.511 4.120 -0.000 0.000 0.302 127 V C -0.349 175.801 176.094 0.093 0.000 1.035 127 V CA -0.910 61.448 62.300 0.097 0.000 0.873 127 V CB 1.785 33.585 31.823 -0.038 0.000 0.992 127 V HN 0.847 nan 8.190 nan 0.000 0.428 128 V N 5.799 125.788 119.914 0.125 0.000 2.415 128 V HA 0.086 4.206 4.120 -0.000 0.000 0.267 128 V C 0.965 177.069 176.094 0.017 0.000 1.042 128 V CA 0.359 62.675 62.300 0.028 0.000 1.000 128 V CB 1.252 33.054 31.823 -0.034 0.000 1.015 128 V HN 0.851 nan 8.190 nan 0.000 0.478 129 V N 2.101 122.012 119.914 -0.004 0.000 3.578 129 V HA 0.780 4.899 4.120 -0.000 0.000 0.290 129 V C 0.666 176.737 176.094 -0.037 0.000 1.376 129 V CA 0.603 62.884 62.300 -0.032 0.000 1.083 129 V CB -0.095 31.693 31.823 -0.058 0.000 0.911 129 V HN 0.914 nan 8.190 nan 0.000 0.433 130 G N -0.626 108.177 108.800 0.005 0.000 2.466 130 G HA2 0.570 4.529 3.960 -0.000 0.000 0.291 130 G HA3 0.570 4.529 3.960 -0.000 0.000 0.291 130 G C -1.867 173.048 174.900 0.026 0.000 1.460 130 G CA -0.641 44.540 45.100 0.135 0.000 0.791 130 G HN 0.048 nan 8.290 nan 0.000 0.505 131 F N -0.314 119.724 119.950 0.146 0.000 2.611 131 F HA 0.839 5.365 4.527 -0.001 0.000 0.324 131 F C 0.496 176.221 175.800 -0.124 0.000 1.061 131 F CA -0.418 57.552 58.000 -0.050 0.000 0.954 131 F CB 2.662 41.624 39.000 -0.064 0.000 1.301 131 F HN 0.882 nan 8.300 nan 0.000 0.482 132 H N -1.353 117.424 119.070 -0.487 0.000 2.990 132 H HA 0.934 5.490 4.556 -0.000 0.000 0.343 132 H C -0.543 173.856 175.328 -1.548 0.000 1.270 132 H CA -1.158 54.172 56.048 -1.197 0.000 1.118 132 H CB 1.707 30.937 29.762 -0.888 0.000 1.861 132 H HN 0.840 nan 8.280 nan 0.000 0.544 133 G N -0.458 107.115 108.800 -2.045 0.000 2.435 133 G HA2 0.472 4.432 3.960 -0.000 0.000 0.296 133 G HA3 0.472 4.432 3.960 -0.000 0.000 0.296 133 G C -1.654 172.682 174.900 -0.941 0.000 1.240 133 G CA -1.295 43.076 45.100 -1.215 0.000 0.872 133 G HN 0.652 nan 8.290 nan 0.000 0.480 134 R N -0.705 119.670 120.500 -0.207 0.000 2.673 134 R HA 0.791 5.131 4.340 -0.000 0.000 0.281 134 R C -0.985 175.569 176.300 0.424 0.000 0.991 134 R CA -0.547 55.622 56.100 0.114 0.000 0.896 134 R CB 2.357 32.710 30.300 0.088 0.000 1.201 134 R HN 1.104 nan 8.270 nan 0.000 0.457 135 A N 0.630 123.722 122.820 0.454 0.000 2.549 135 A HA 0.838 5.158 4.320 -0.000 0.000 0.297 135 A C -0.685 177.028 177.584 0.214 0.000 1.061 135 A CA -0.153 52.093 52.037 0.348 0.000 0.690 135 A CB 2.131 21.322 19.000 0.319 0.000 1.287 135 A HN 0.811 nan 8.150 nan 0.000 0.402 136 G N -0.570 108.317 108.800 0.144 0.000 3.495 136 G HA2 0.407 4.366 3.960 -0.000 0.000 0.178 136 G HA3 0.407 4.366 3.960 -0.000 0.000 0.178 136 G C 0.374 175.325 174.900 0.084 0.000 1.262 136 G CA 0.233 45.371 45.100 0.063 0.000 1.096 136 G HN 0.445 nan 8.290 nan 0.000 0.727 137 Y N 0.497 120.662 120.300 -0.226 0.000 2.165 137 Y HA 0.131 4.681 4.550 -0.000 0.000 0.286 137 Y C 1.182 176.751 175.900 -0.552 0.000 1.155 137 Y CA 0.310 58.090 58.100 -0.532 0.000 1.164 137 Y CB -0.609 37.279 38.460 -0.953 0.000 0.978 137 Y HN 0.242 nan 8.280 nan 0.000 0.513 138 Y N -2.264 118.175 120.300 0.231 0.000 2.805 138 Y HA 0.475 5.025 4.550 -0.001 0.000 0.321 138 Y C -0.621 175.365 175.900 0.144 0.000 1.203 138 Y CA -1.773 56.411 58.100 0.140 0.000 1.165 138 Y CB 0.600 39.138 38.460 0.130 0.000 1.371 138 Y HN -0.374 nan 8.280 nan 0.000 0.564 139 L N 1.983 123.402 121.223 0.325 0.000 2.328 139 L HA 0.300 4.639 4.340 -0.000 0.000 0.280 139 L C -0.233 176.807 176.870 0.283 0.000 1.111 139 L CA -0.091 54.927 54.840 0.296 0.000 0.909 139 L CB -0.468 41.751 42.059 0.267 0.000 1.277 139 L HN 0.570 nan 8.230 nan 0.000 0.433 140 D N 3.014 123.577 120.400 0.272 0.000 2.149 140 D HA 0.051 4.691 4.640 -0.000 0.000 0.198 140 D C 0.442 176.829 176.300 0.146 0.000 0.990 140 D CA 1.688 55.811 54.000 0.205 0.000 0.839 140 D CB 0.156 41.057 40.800 0.169 0.000 0.948 140 D HN 0.612 nan 8.370 nan 0.000 0.460 141 A N -0.817 122.092 122.820 0.148 0.000 2.605 141 A HA 0.629 4.949 4.320 -0.000 0.000 0.294 141 A C -2.101 175.515 177.584 0.053 0.000 1.062 141 A CA -0.634 51.431 52.037 0.046 0.000 0.682 141 A CB 1.196 20.157 19.000 -0.066 0.000 1.278 141 A HN 0.046 nan 8.150 nan 0.000 0.410 142 L N 0.531 121.767 121.223 0.023 0.000 2.445 142 L HA 0.895 5.235 4.340 -0.000 0.000 0.262 142 L C 0.136 176.968 176.870 -0.064 0.000 0.974 142 L CA 0.653 55.508 54.840 0.024 0.000 0.822 142 L CB 2.237 44.485 42.059 0.314 0.000 1.339 142 L HN 1.457 nan 8.230 nan 0.000 0.409 143 G N 3.305 111.850 108.800 -0.426 0.000 2.866 143 G HA2 0.728 4.688 3.960 -0.000 0.000 0.289 143 G HA3 0.728 4.688 3.960 -0.000 0.000 0.289 143 G C -1.507 173.027 174.900 -0.610 0.000 1.396 143 G CA -0.485 44.295 45.100 -0.533 0.000 0.848 143 G HN 0.884 nan 8.290 nan 0.000 0.515 144 I N -2.989 117.330 120.570 -0.419 0.000 2.934 144 I HA 0.763 4.933 4.170 -0.000 0.000 0.306 144 I C -1.431 174.500 176.117 -0.309 0.000 1.110 144 I CA -1.312 59.730 61.300 -0.430 0.000 1.019 144 I CB 2.496 40.330 38.000 -0.276 0.000 1.227 144 I HN 0.300 nan 8.210 nan 0.000 0.434 145 F N 3.059 122.973 119.950 -0.061 0.000 2.422 145 F HA 0.711 5.237 4.527 -0.001 0.000 0.333 145 F C 0.222 176.000 175.800 -0.036 0.000 1.095 145 F CA -0.778 57.222 58.000 -0.000 0.000 1.038 145 F CB 2.116 41.103 39.000 -0.022 0.000 1.156 145 F HN 0.403 nan 8.300 nan 0.000 0.483 146 V N 0.222 120.265 119.914 0.215 0.000 2.962 146 V HA 0.682 4.802 4.120 -0.000 0.000 0.313 146 V C -1.056 175.093 176.094 0.091 0.000 1.099 146 V CA -0.776 61.599 62.300 0.124 0.000 0.971 146 V CB 1.832 33.731 31.823 0.127 0.000 1.028 146 V HN 0.820 nan 8.190 nan 0.000 0.430 147 Q N 1.866 121.692 119.800 0.044 0.000 2.433 147 Q HA 0.591 4.931 4.340 -0.000 0.000 0.279 147 Q C -2.845 173.152 176.000 -0.005 0.000 1.105 147 Q CA -2.156 53.656 55.803 0.013 0.000 0.815 147 Q CB 3.175 31.907 28.738 -0.010 0.000 1.403 147 Q HN 0.665 nan 8.270 nan 0.000 0.435 148 P HA -0.031 nan 4.420 nan 0.000 0.269 148 P C -0.175 177.090 177.300 -0.058 0.000 1.209 148 P CA -0.111 62.968 63.100 -0.035 0.000 0.776 148 P CB 0.411 32.090 31.700 -0.035 0.000 0.876 149 V N 0.044 119.916 119.914 -0.070 0.000 3.287 149 V HA 0.158 4.277 4.120 -0.000 0.000 0.306 149 V C -2.278 173.754 176.094 -0.104 0.000 1.103 149 V CA -1.630 60.600 62.300 -0.116 0.000 1.159 149 V CB -1.557 30.214 31.823 -0.086 0.000 1.036 149 V HN 0.409 nan 8.190 nan 0.000 0.487 150 P HA 0.109 nan 4.420 nan 0.000 0.262 150 P C -0.048 177.108 177.300 -0.239 0.000 1.182 150 P CA 1.007 63.950 63.100 -0.262 0.000 0.761 150 P CB -0.268 31.245 31.700 -0.311 0.000 0.795 151 H N -1.354 117.730 119.070 0.022 0.000 3.631 151 H HA -0.194 4.362 4.556 -0.001 0.000 0.202 151 H C 1.018 176.326 175.328 -0.034 0.000 1.029 151 H CA 0.929 56.974 56.048 -0.005 0.000 1.208 151 H CB -1.834 27.938 29.762 0.015 0.000 1.124 151 H HN 0.620 nan 8.280 nan 0.000 0.329 152 G N -0.420 108.395 108.800 0.025 0.000 2.552 152 G HA2 0.606 4.566 3.960 -0.000 0.000 0.318 152 G HA3 0.606 4.566 3.960 -0.000 0.000 0.318 152 G C -0.516 174.358 174.900 -0.043 0.000 1.240 152 G CA 0.025 45.120 45.100 -0.008 0.000 1.002 152 G HN 0.113 nan 8.290 nan 0.000 0.493 153 T N 0.598 115.118 114.554 -0.057 0.000 2.879 153 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 153 T C 0.240 174.943 174.700 0.006 0.000 0.993 153 T CA -0.185 61.882 62.100 -0.056 0.000 0.975 153 T CB 1.232 69.998 68.868 -0.171 0.000 0.981 153 T HN 0.389 nan 8.240 nan 0.000 0.439 154 I N 3.336 123.900 120.570 -0.010 0.000 2.752 154 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 154 I C 0.914 176.987 176.117 -0.073 0.000 1.197 154 I CA 0.475 61.722 61.300 -0.089 0.000 1.432 154 I CB 0.452 38.397 38.000 -0.092 0.000 1.359 154 I HN 0.567 nan 8.210 nan 0.000 0.571 155 S N 6.779 122.322 115.700 -0.262 0.000 2.566 155 S HA 0.761 5.231 4.470 -0.000 0.000 0.298 155 S C -0.953 173.312 174.600 -0.558 0.000 1.083 155 S CA -0.594 57.418 58.200 -0.313 0.000 0.978 155 S CB 1.296 64.271 63.200 -0.374 0.000 1.073 155 S HN 0.352 nan 8.310 nan 0.000 0.491 156 F N 1.142 121.035 119.950 -0.094 0.000 2.576 156 F HA 0.740 5.266 4.527 -0.000 0.000 0.313 156 F C 1.021 176.526 175.800 -0.492 0.000 1.078 156 F CA 0.417 58.340 58.000 -0.128 0.000 0.921 156 F CB 2.128 41.200 39.000 0.121 0.000 1.232 156 F HN 1.202 nan 8.300 nan 0.000 0.459 157 G N 2.393 110.725 108.800 -0.781 0.000 2.542 157 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.235 157 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.235 157 G C -3.019 171.519 174.900 -0.605 0.000 1.286 157 G CA -0.937 43.292 45.100 -1.451 0.000 0.904 157 G HN 0.518 nan 8.290 nan 0.000 0.577 158 P HA 0.419 nan 4.420 nan 0.000 0.276 158 P C -0.474 176.345 177.300 -0.802 0.000 1.252 158 P CA -0.269 62.440 63.100 -0.652 0.000 0.802 158 P CB 0.606 32.074 31.700 -0.386 0.000 1.035 159 W N -0.121 120.902 121.300 -0.462 0.000 2.627 159 W HA 0.575 5.235 4.660 -0.000 0.000 0.339 159 W C 0.539 176.617 176.519 -0.734 0.000 1.058 159 W CA 0.080 57.000 57.345 -0.707 0.000 1.223 159 W CB 2.095 30.828 29.460 -1.211 0.000 1.389 159 W HN 0.824 nan 8.180 nan 0.000 0.541 160 G N 0.269 108.571 108.800 -0.829 0.000 2.302 160 G HA2 0.261 4.220 3.960 -0.000 0.000 0.276 160 G HA3 0.261 4.220 3.960 -0.000 0.000 0.276 160 G C -0.637 173.980 174.900 -0.471 0.000 1.316 160 G CA -0.482 44.264 45.100 -0.590 0.000 0.988 160 G HN 0.724 nan 8.290 nan 0.000 0.479 161 G N -0.558 108.186 108.800 -0.093 0.000 2.547 161 G HA2 0.642 4.601 3.960 -0.000 0.000 0.291 161 G HA3 0.642 4.601 3.960 -0.000 0.000 0.291 161 G C -0.845 174.053 174.900 -0.004 0.000 1.211 161 G CA -0.147 44.964 45.100 0.018 0.000 0.950 161 G HN 0.602 nan 8.290 nan 0.000 0.504 162 P HA 0.213 nan 4.420 nan 0.000 0.252 162 P C 0.765 178.081 177.300 0.027 0.000 1.218 162 P CA 0.526 63.629 63.100 0.004 0.000 0.807 162 P CB 0.613 32.317 31.700 0.007 0.000 1.072 163 A N 0.112 122.972 122.820 0.067 0.000 2.621 163 A HA 0.760 5.079 4.320 -0.000 0.000 0.267 163 A C 0.490 178.133 177.584 0.099 0.000 1.506 163 A CA 0.129 52.214 52.037 0.080 0.000 0.873 163 A CB -0.413 18.649 19.000 0.104 0.000 1.577 163 A HN 0.293 nan 8.150 nan 0.000 0.536 164 G N -1.881 106.988 108.800 0.115 0.000 2.535 164 G HA2 0.207 4.167 3.960 -0.000 0.000 0.662 164 G HA3 0.207 4.167 3.960 -0.000 0.000 0.662 164 G C -0.613 174.342 174.900 0.093 0.000 1.417 164 G CA 0.142 45.314 45.100 0.121 0.000 0.866 164 G HN 0.537 nan 8.290 nan 0.000 0.647 165 D N 0.096 120.554 120.400 0.096 0.000 2.355 165 D HA 0.080 4.720 4.640 -0.000 0.000 0.206 165 D C 0.010 176.366 176.300 0.093 0.000 1.010 165 D CA 0.708 54.755 54.000 0.079 0.000 0.875 165 D CB 0.718 41.560 40.800 0.070 0.000 0.966 165 D HN 0.478 nan 8.370 nan 0.000 0.512 166 D N 0.379 120.855 120.400 0.128 0.000 2.350 166 D HA 0.605 5.245 4.640 -0.000 0.000 0.238 166 D C -0.518 175.888 176.300 0.177 0.000 0.989 166 D CA -0.582 53.513 54.000 0.159 0.000 0.921 166 D CB 2.491 43.414 40.800 0.204 0.000 1.297 166 D HN -0.067 nan 8.370 nan 0.000 0.490 167 A N 0.584 123.509 122.820 0.176 0.000 2.454 167 A HA 0.794 5.114 4.320 -0.000 0.000 0.302 167 A C -1.315 176.384 177.584 0.192 0.000 1.079 167 A CA -0.804 51.303 52.037 0.116 0.000 0.731 167 A CB 1.132 20.153 19.000 0.035 0.000 1.299 167 A HN 0.502 nan 8.150 nan 0.000 0.413 168 F N -0.069 119.834 119.950 -0.079 0.000 2.613 168 F HA 0.884 5.410 4.527 -0.000 0.000 0.314 168 F C -0.616 175.199 175.800 0.025 0.000 1.075 168 F CA -1.057 56.856 58.000 -0.144 0.000 0.945 168 F CB 2.003 40.472 39.000 -0.885 0.000 1.310 168 F HN 0.412 nan 8.300 nan 0.000 0.467 169 N N 2.280 121.170 118.700 0.317 0.000 3.547 169 N HA 0.219 4.959 4.740 -0.000 0.000 0.203 169 N C -2.088 173.679 175.510 0.428 0.000 1.410 169 N CA -0.396 52.835 53.050 0.302 0.000 0.811 169 N CB 1.000 39.592 38.487 0.175 0.000 1.665 169 N HN 0.840 nan 8.380 nan 0.000 0.686 170 F N 0.387 120.523 119.950 0.310 0.000 2.613 170 F HA 0.768 5.294 4.527 -0.001 0.000 0.314 170 F C -0.960 174.883 175.800 0.072 0.000 1.075 170 F CA -0.818 57.292 58.000 0.185 0.000 0.945 170 F CB 1.445 40.574 39.000 0.216 0.000 1.310 170 F HN -0.076 nan 8.300 nan 0.000 0.467 171 K N 1.885 122.321 120.400 0.060 0.000 2.435 171 K HA 0.735 5.055 4.320 -0.000 0.000 0.251 171 K C -1.264 175.414 176.600 0.130 0.000 0.954 171 K CA -1.238 55.002 56.287 -0.079 0.000 0.820 171 K CB 2.939 35.311 32.500 -0.213 0.000 1.292 171 K HN 0.705 nan 8.250 nan 0.000 0.436 172 V N -2.146 117.830 119.914 0.103 0.000 2.881 172 V HA 0.720 4.840 4.120 -0.000 0.000 0.316 172 V C 0.487 176.698 176.094 0.195 0.000 1.070 172 V CA -0.508 61.918 62.300 0.210 0.000 0.976 172 V CB 1.597 33.542 31.823 0.204 0.000 1.038 172 V HN 0.897 nan 8.190 nan 0.000 0.446 173 G N 0.693 109.665 108.800 0.287 0.000 3.434 173 G HA2 0.403 4.363 3.960 -0.000 0.000 0.258 173 G HA3 0.403 4.363 3.960 -0.000 0.000 0.258 173 G C 0.593 175.606 174.900 0.187 0.000 1.128 173 G CA 0.629 45.854 45.100 0.208 0.000 0.792 173 G HN 1.191 nan 8.290 nan 0.000 0.539 174 S N -0.533 115.276 115.700 0.182 0.000 3.385 174 S HA 0.704 5.173 4.470 -0.000 0.000 0.176 174 S C -0.051 174.755 174.600 0.343 0.000 0.851 174 S CA 0.212 58.494 58.200 0.138 0.000 1.039 174 S CB 0.516 63.548 63.200 -0.279 0.000 1.241 174 S HN 0.848 nan 8.310 nan 0.000 0.859 175 W N -0.301 121.098 121.300 0.166 0.000 2.926 175 W HA 0.719 5.378 4.660 -0.001 0.000 0.361 175 W C -2.021 174.622 176.519 0.207 0.000 1.195 175 W CA -1.159 56.276 57.345 0.149 0.000 1.177 175 W CB 0.090 29.619 29.460 0.115 0.000 1.453 175 W HN 0.258 nan 8.180 nan 0.000 0.571 176 I N 3.063 123.898 120.570 0.441 0.000 2.379 176 I HA 0.126 4.295 4.170 -0.000 0.000 0.290 176 I C 1.043 177.417 176.117 0.430 0.000 1.063 176 I CA -0.033 61.500 61.300 0.387 0.000 1.351 176 I CB 0.871 39.142 38.000 0.452 0.000 1.410 176 I HN 0.832 nan 8.210 nan 0.000 0.505 177 K N 4.095 124.655 120.400 0.267 0.000 2.244 177 K HA 0.095 4.415 4.320 -0.000 0.000 0.200 177 K C -0.124 176.569 176.600 0.155 0.000 1.052 177 K CA 0.579 57.022 56.287 0.261 0.000 0.980 177 K CB 0.653 33.250 32.500 0.162 0.000 0.838 177 K HN 0.582 nan 8.250 nan 0.000 0.481 178 D N 0.074 120.547 120.400 0.120 0.000 2.671 178 D HA 0.341 4.981 4.640 -0.000 0.000 0.232 178 D C -0.995 175.296 176.300 -0.016 0.000 1.114 178 D CA -0.439 53.571 54.000 0.016 0.000 0.858 178 D CB 2.381 43.173 40.800 -0.013 0.000 1.544 178 D HN 0.034 nan 8.370 nan 0.000 0.471 179 I N 1.813 122.260 120.570 -0.204 0.000 2.478 179 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 179 I C -0.753 175.081 176.117 -0.473 0.000 1.042 179 I CA -0.608 60.438 61.300 -0.424 0.000 1.067 179 I CB 1.868 39.450 38.000 -0.696 0.000 1.233 179 I HN 0.123 nan 8.210 nan 0.000 0.431 180 I N 7.447 127.729 120.570 -0.482 0.000 2.355 180 I HA 0.431 4.601 4.170 -0.000 0.000 0.288 180 I C -0.599 175.313 176.117 -0.343 0.000 0.999 180 I CA -0.120 60.961 61.300 -0.364 0.000 1.163 180 I CB 1.245 39.106 38.000 -0.232 0.000 1.316 180 I HN 0.327 nan 8.210 nan 0.000 0.454 181 I N 6.681 127.046 120.570 -0.341 0.000 2.406 181 I HA 0.346 4.515 4.170 -0.000 0.000 0.290 181 I C -0.999 175.063 176.117 -0.091 0.000 0.999 181 I CA -0.507 60.663 61.300 -0.217 0.000 1.124 181 I CB 1.099 38.887 38.000 -0.353 0.000 1.289 181 I HN 0.265 nan 8.210 nan 0.000 0.441 182 Y N 4.861 125.075 120.300 -0.144 0.000 2.328 182 Y HA 0.817 5.367 4.550 -0.000 0.000 0.337 182 Y C 0.300 176.174 175.900 -0.043 0.000 1.008 182 Y CA -0.899 57.151 58.100 -0.085 0.000 1.129 182 Y CB 1.704 40.119 38.460 -0.076 0.000 1.185 182 Y HN 0.631 nan 8.280 nan 0.000 0.476 183 A N 2.300 125.172 122.820 0.088 0.000 2.604 183 A HA 0.611 4.930 4.320 -0.000 0.000 0.295 183 A C -0.680 176.928 177.584 0.040 0.000 1.067 183 A CA -0.390 51.681 52.037 0.055 0.000 0.683 183 A CB 1.843 20.899 19.000 0.094 0.000 1.281 183 A HN 0.601 nan 8.150 nan 0.000 0.407 184 D N 0.161 120.562 120.400 0.002 0.000 3.001 184 D HA 0.406 5.045 4.640 -0.000 0.000 0.183 184 D C 1.441 177.746 176.300 0.009 0.000 1.502 184 D CA 1.433 55.447 54.000 0.023 0.000 1.490 184 D CB 0.340 41.171 40.800 0.053 0.000 1.274 184 D HN 0.654 nan 8.370 nan 0.000 0.269 185 A N 0.055 122.861 122.820 -0.022 0.000 2.108 185 A HA 0.763 5.083 4.320 -0.000 0.000 0.206 185 A C 0.959 178.445 177.584 -0.163 0.000 1.212 185 A CA 0.904 52.936 52.037 -0.009 0.000 0.843 185 A CB 0.141 19.236 19.000 0.160 0.000 0.902 185 A HN 0.350 nan 8.150 nan 0.000 0.477 186 A N -0.472 122.061 122.820 -0.478 0.000 2.389 186 A HA 0.681 5.001 4.320 -0.000 0.000 0.293 186 A C -0.724 176.690 177.584 -0.284 0.000 1.186 186 A CA -0.570 51.148 52.037 -0.531 0.000 0.828 186 A CB 0.575 18.825 19.000 -1.250 0.000 1.369 186 A HN 0.097 nan 8.150 nan 0.000 0.446 187 I N 2.558 123.050 120.570 -0.130 0.000 2.322 187 I HA 0.116 4.286 4.170 -0.000 0.000 0.292 187 I C 0.739 176.869 176.117 0.021 0.000 1.060 187 I CA 0.007 61.309 61.300 0.004 0.000 1.309 187 I CB -0.177 37.887 38.000 0.108 0.000 1.415 187 I HN 0.683 nan 8.210 nan 0.000 0.492 188 N N 3.759 122.489 118.700 0.050 0.000 2.207 188 N HA -0.059 4.681 4.740 -0.000 0.000 0.182 188 N C 0.568 176.140 175.510 0.104 0.000 1.020 188 N CA 0.865 54.005 53.050 0.151 0.000 0.858 188 N CB 0.466 39.040 38.487 0.145 0.000 0.991 188 N HN 0.727 nan 8.380 nan 0.000 0.427 189 S N -0.673 115.057 115.700 0.051 0.000 2.588 189 S HA 0.628 5.098 4.470 -0.000 0.000 0.269 189 S C -1.137 173.436 174.600 -0.045 0.000 1.157 189 S CA -0.919 57.263 58.200 -0.030 0.000 0.824 189 S CB 2.213 65.297 63.200 -0.193 0.000 1.126 189 S HN 0.095 nan 8.310 nan 0.000 0.464 190 I N 0.521 121.010 120.570 -0.135 0.000 2.827 190 I HA 0.800 4.970 4.170 -0.000 0.000 0.298 190 I C -1.139 174.667 176.117 -0.518 0.000 1.235 190 I CA -0.665 60.456 61.300 -0.297 0.000 1.021 190 I CB 1.957 39.820 38.000 -0.227 0.000 1.259 190 I HN 1.260 nan 8.210 nan 0.000 0.427 191 A N 5.453 127.812 122.820 -0.767 0.000 2.587 191 A HA 0.896 5.216 4.320 -0.000 0.000 0.293 191 A C -1.990 175.030 177.584 -0.940 0.000 1.087 191 A CA -0.372 51.210 52.037 -0.759 0.000 0.692 191 A CB 1.390 20.097 19.000 -0.488 0.000 1.291 191 A HN 0.516 nan 8.150 nan 0.000 0.407 192 F N 0.036 119.922 119.950 -0.107 0.000 2.588 192 F HA 0.610 5.137 4.527 -0.001 0.000 0.310 192 F C 0.094 175.936 175.800 0.070 0.000 1.082 192 F CA -0.514 57.492 58.000 0.012 0.000 0.929 192 F CB 2.585 41.700 39.000 0.191 0.000 1.254 192 F HN 0.429 nan 8.300 nan 0.000 0.455 193 K N 1.405 121.965 120.400 0.266 0.000 2.292 193 K HA 0.290 4.610 4.320 -0.000 0.000 0.257 193 K C -1.025 175.732 176.600 0.261 0.000 0.940 193 K CA -1.059 55.352 56.287 0.206 0.000 0.811 193 K CB 1.589 34.128 32.500 0.065 0.000 1.120 193 K HN 0.520 nan 8.250 nan 0.000 0.428 194 D N 1.083 121.680 120.400 0.328 0.000 2.371 194 D HA -0.154 4.485 4.640 -0.000 0.000 0.231 194 D C 1.122 177.394 176.300 -0.047 0.000 1.283 194 D CA 0.516 54.634 54.000 0.197 0.000 0.884 194 D CB 0.603 41.571 40.800 0.280 0.000 1.235 194 D HN 0.680 nan 8.370 nan 0.000 0.503 195 A N 1.864 124.457 122.820 -0.377 0.000 1.969 195 A HA -0.169 4.150 4.320 -0.000 0.000 0.218 195 A C 1.502 178.986 177.584 -0.167 0.000 1.169 195 A CA 0.969 52.669 52.037 -0.561 0.000 0.635 195 A CB -0.199 17.817 19.000 -1.639 0.000 0.810 195 A HN 0.484 nan 8.150 nan 0.000 0.445 196 N N -0.296 118.392 118.700 -0.020 0.000 2.521 196 N HA 0.099 4.839 4.740 -0.000 0.000 0.188 196 N C 1.250 176.846 175.510 0.143 0.000 1.146 196 N CA 1.029 54.167 53.050 0.147 0.000 0.893 196 N CB -0.069 38.609 38.487 0.317 0.000 0.975 196 N HN 0.647 nan 8.380 nan 0.000 0.451 197 G N 0.262 109.118 108.800 0.093 0.000 2.189 197 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.267 197 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.267 197 G C 0.125 175.065 174.900 0.066 0.000 0.975 197 G CA 0.665 45.808 45.100 0.072 0.000 0.644 197 G HN 0.620 nan 8.290 nan 0.000 0.537 198 H N 0.213 119.275 119.070 -0.013 0.000 2.848 198 H HA 0.484 5.040 4.556 -0.001 0.000 0.341 198 H C 0.722 175.900 175.328 -0.249 0.000 1.060 198 H CA 0.327 56.287 56.048 -0.148 0.000 1.444 198 H CB 0.532 30.199 29.762 -0.159 0.000 1.446 198 H HN 0.429 nan 8.280 nan 0.000 0.583 199 C N 6.324 125.124 119.300 -0.834 0.000 2.358 199 C HA 0.446 4.905 4.460 -0.000 0.000 0.342 199 C C -1.118 173.284 174.990 -0.981 0.000 1.234 199 C CA -0.534 58.102 59.018 -0.636 0.000 1.969 199 C CB -1.030 26.459 27.740 -0.418 0.000 2.346 199 C HN 0.818 nan 8.230 nan 0.000 0.525 200 Y N 4.972 125.029 120.300 -0.405 0.000 2.464 200 Y HA 0.557 5.107 4.550 -0.001 0.000 0.326 200 Y C 0.987 176.527 175.900 -0.600 0.000 0.969 200 Y CA 0.896 58.699 58.100 -0.495 0.000 1.270 200 Y CB 0.973 38.925 38.460 -0.846 0.000 1.103 200 Y HN 1.307 nan 8.280 nan 0.000 0.491 201 G N 2.684 111.130 108.800 -0.591 0.000 2.645 201 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.239 201 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.239 201 G C -0.867 173.534 174.900 -0.831 0.000 1.331 201 G CA -0.199 44.305 45.100 -0.994 0.000 0.890 201 G HN 0.718 nan 8.290 nan 0.000 0.572 202 K N -0.648 119.239 120.400 -0.855 0.000 2.553 202 K HA 0.635 4.955 4.320 -0.000 0.000 0.250 202 K C -1.346 174.842 176.600 -0.688 0.000 0.953 202 K CA -0.894 54.957 56.287 -0.727 0.000 0.800 202 K CB 0.861 33.092 32.500 -0.447 0.000 1.243 202 K HN 0.489 nan 8.250 nan 0.000 0.435 203 F N 3.388 123.185 119.950 -0.255 0.000 2.411 203 F HA 0.641 5.168 4.527 -0.000 0.000 0.352 203 F C 1.030 176.739 175.800 -0.151 0.000 1.123 203 F CA 0.192 58.055 58.000 -0.228 0.000 1.044 203 F CB 1.904 40.582 39.000 -0.537 0.000 1.135 203 F HN 0.912 nan 8.300 nan 0.000 0.461 204 G N 1.124 109.968 108.800 0.074 0.000 2.500 204 G HA2 0.321 4.281 3.960 -0.000 0.000 0.209 204 G HA3 0.321 4.281 3.960 -0.000 0.000 0.209 204 G C 0.329 175.173 174.900 -0.093 0.000 1.283 204 G CA -0.195 44.917 45.100 0.020 0.000 0.960 204 G HN 1.619 nan 8.290 nan 0.000 0.528 205 G N -1.604 107.124 108.800 -0.120 0.000 2.273 205 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.280 205 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.280 205 G C 0.878 175.641 174.900 -0.227 0.000 1.047 205 G CA 1.514 46.494 45.100 -0.200 0.000 0.869 205 G HN 1.114 nan 8.290 nan 0.000 0.502 206 Q N -0.310 119.344 119.800 -0.242 0.000 2.319 206 Q HA 0.093 4.432 4.340 -0.000 0.000 0.209 206 Q C 0.766 176.397 176.000 -0.616 0.000 0.884 206 Q CA 0.093 55.741 55.803 -0.259 0.000 0.938 206 Q CB 0.403 29.112 28.738 -0.049 0.000 1.098 206 Q HN 0.677 nan 8.270 nan 0.000 0.517 207 D N 2.533 122.367 120.400 -0.943 0.000 2.450 207 D HA -0.014 4.626 4.640 -0.000 0.000 0.247 207 D C -1.496 174.468 176.300 -0.560 0.000 1.162 207 D CA -1.441 51.773 54.000 -1.310 0.000 0.879 207 D CB 1.361 41.669 40.800 -0.818 0.000 1.163 207 D HN -0.020 nan 8.370 nan 0.000 0.472 208 P HA -0.018 nan 4.420 nan 0.000 0.231 208 P C 0.257 177.484 177.300 -0.120 0.000 1.168 208 P CA 0.485 63.462 63.100 -0.205 0.000 0.779 208 P CB 0.502 32.123 31.700 -0.132 0.000 0.844 209 N N -0.200 118.436 118.700 -0.107 0.000 2.203 209 N HA 0.034 4.774 4.740 -0.000 0.000 0.207 209 N C -0.239 175.280 175.510 0.014 0.000 1.130 209 N CA 0.383 53.419 53.050 -0.023 0.000 0.861 209 N CB 0.474 38.971 38.487 0.017 0.000 1.005 209 N HN 0.107 nan 8.380 nan 0.000 0.507 210 D N 0.566 120.968 120.400 0.004 0.000 2.881 210 D HA 0.077 4.717 4.640 -0.000 0.000 0.238 210 D C 0.536 176.895 176.300 0.100 0.000 1.368 210 D CA -0.289 53.771 54.000 0.100 0.000 0.871 210 D CB -0.115 40.817 40.800 0.220 0.000 1.516 210 D HN 0.120 nan 8.370 nan 0.000 0.544 211 I N -0.647 119.955 120.570 0.053 0.000 3.860 211 I HA 0.562 4.732 4.170 -0.000 0.000 0.319 211 I C 1.073 177.270 176.117 0.135 0.000 1.279 211 I CA 0.261 61.578 61.300 0.028 0.000 1.220 211 I CB 0.124 38.091 38.000 -0.055 0.000 1.027 211 I HN 0.357 nan 8.210 nan 0.000 0.428 212 G N 1.463 110.357 108.800 0.157 0.000 2.829 212 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.628 212 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.628 212 G C -0.617 174.392 174.900 0.181 0.000 1.412 212 G CA -0.375 44.825 45.100 0.166 0.000 0.864 212 G HN 0.202 nan 8.290 nan 0.000 0.544 213 V N 1.081 121.028 119.914 0.055 0.000 2.481 213 V HA 0.471 4.591 4.120 -0.000 0.000 0.286 213 V C 0.899 176.820 176.094 -0.290 0.000 1.042 213 V CA -0.037 62.221 62.300 -0.071 0.000 0.928 213 V CB 1.588 33.389 31.823 -0.037 0.000 0.986 213 V HN 0.899 nan 8.190 nan 0.000 0.462 214 E N 4.080 123.926 120.200 -0.591 0.000 2.373 214 E HA 0.346 4.696 4.350 -0.000 0.000 0.267 214 E C -0.726 175.618 176.600 -0.427 0.000 1.032 214 E CA -0.349 55.499 56.400 -0.920 0.000 0.889 214 E CB 0.776 29.849 29.700 -1.045 0.000 0.984 214 E HN 0.569 nan 8.360 nan 0.000 0.425 215 K N 2.629 122.799 120.400 -0.383 0.000 2.464 215 K HA 0.389 4.709 4.320 -0.000 0.000 0.253 215 K C -1.247 175.151 176.600 -0.336 0.000 0.933 215 K CA -0.706 55.433 56.287 -0.245 0.000 0.801 215 K CB 1.955 34.389 32.500 -0.109 0.000 1.271 215 K HN 0.303 nan 8.250 nan 0.000 0.430 216 K N 1.293 121.557 120.400 -0.227 0.000 2.259 216 K HA 0.566 4.886 4.320 -0.000 0.000 0.249 216 K C -1.107 175.374 176.600 -0.197 0.000 0.942 216 K CA -0.999 55.141 56.287 -0.245 0.000 0.816 216 K CB 2.245 34.645 32.500 -0.168 0.000 1.155 216 K HN 0.137 nan 8.250 nan 0.000 0.428 217 V N 2.339 122.089 119.914 -0.273 0.000 2.448 217 V HA 0.258 4.377 4.120 -0.000 0.000 0.295 217 V C -0.607 175.359 176.094 -0.213 0.000 1.025 217 V CA -0.783 61.369 62.300 -0.246 0.000 0.859 217 V CB 1.463 33.076 31.823 -0.350 0.000 0.988 217 V HN 0.731 nan 8.190 nan 0.000 0.431 218 E N 4.196 124.296 120.200 -0.167 0.000 2.158 218 E HA 0.575 4.924 4.350 -0.000 0.000 0.271 218 E C -1.076 175.483 176.600 -0.068 0.000 0.911 218 E CA -0.444 55.908 56.400 -0.080 0.000 0.767 218 E CB 2.325 32.010 29.700 -0.024 0.000 1.120 218 E HN 0.571 nan 8.360 nan 0.000 0.405 219 I N 2.550 123.132 120.570 0.020 0.000 2.321 219 I HA 0.097 4.266 4.170 -0.000 0.000 0.291 219 I C -0.271 175.934 176.117 0.145 0.000 0.998 219 I CA -0.567 60.789 61.300 0.094 0.000 1.227 219 I CB 1.134 39.232 38.000 0.163 0.000 1.368 219 I HN 0.448 nan 8.210 nan 0.000 0.466 220 D N 5.304 125.771 120.400 0.112 0.000 2.359 220 D HA 0.128 4.768 4.640 -0.000 0.000 0.250 220 D C 1.327 177.671 176.300 0.073 0.000 1.264 220 D CA 0.019 54.079 54.000 0.100 0.000 0.911 220 D CB 1.106 41.945 40.800 0.066 0.000 1.056 220 D HN 0.675 nan 8.370 nan 0.000 0.499 221 G N 3.476 112.348 108.800 0.119 0.000 2.740 221 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.208 221 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.208 221 G C 1.138 175.912 174.900 -0.211 0.000 1.148 221 G CA 0.094 45.127 45.100 -0.111 0.000 0.795 221 G HN 0.410 nan 8.290 nan 0.000 0.526 222 N N -0.569 118.088 118.700 -0.073 0.000 2.463 222 N HA 0.130 4.870 4.740 -0.000 0.000 0.183 222 N C 1.349 176.821 175.510 -0.063 0.000 1.064 222 N CA 0.120 53.124 53.050 -0.076 0.000 0.879 222 N CB 0.312 38.783 38.487 -0.026 0.000 1.148 222 N HN 0.104 nan 8.380 nan 0.000 0.451 223 L N -0.122 121.078 121.223 -0.037 0.000 2.858 223 L HA 0.420 4.760 4.340 -0.000 0.000 0.251 223 L C -0.096 176.754 176.870 -0.034 0.000 1.149 223 L CA 0.439 55.261 54.840 -0.030 0.000 0.955 223 L CB -0.262 41.789 42.059 -0.013 0.000 1.289 223 L HN 0.136 nan 8.230 nan 0.000 0.542 224 E N 0.316 120.494 120.200 -0.037 0.000 2.388 224 E HA 0.342 4.692 4.350 -0.000 0.000 0.280 224 E C -1.395 175.184 176.600 -0.035 0.000 1.019 224 E CA -0.497 55.870 56.400 -0.055 0.000 0.806 224 E CB 2.143 31.854 29.700 0.017 0.000 1.246 224 E HN 0.254 nan 8.360 nan 0.000 0.443 225 H N 2.395 121.457 119.070 -0.015 0.000 3.012 225 H HA 0.373 4.929 4.556 -0.000 0.000 0.367 225 H C -1.216 174.166 175.328 0.091 0.000 1.211 225 H CA -0.946 55.098 56.048 -0.008 0.000 1.139 225 H CB 0.936 30.642 29.762 -0.095 0.000 1.838 225 H HN 0.416 nan 8.280 nan 0.000 0.550 226 L N 2.549 123.948 121.223 0.294 0.000 2.367 226 L HA 0.111 4.451 4.340 -0.000 0.000 0.275 226 L C 1.188 178.236 176.870 0.297 0.000 1.129 226 L CA 0.110 55.124 54.840 0.290 0.000 0.839 226 L CB 0.984 43.258 42.059 0.358 0.000 1.133 226 L HN 0.866 nan 8.230 nan 0.000 0.453 227 K N 2.117 122.647 120.400 0.217 0.000 2.403 227 K HA 0.174 4.493 4.320 -0.000 0.000 0.199 227 K C 0.269 176.942 176.600 0.123 0.000 1.199 227 K CA -0.019 56.374 56.287 0.178 0.000 0.924 227 K CB 0.823 33.383 32.500 0.100 0.000 1.137 227 K HN 0.535 nan 8.250 nan 0.000 0.510 228 S N -0.423 115.355 115.700 0.130 0.000 2.636 228 S HA 0.487 4.957 4.470 -0.000 0.000 0.266 228 S C -1.763 172.915 174.600 0.129 0.000 1.147 228 S CA -0.793 57.460 58.200 0.088 0.000 0.815 228 S CB 0.855 64.055 63.200 0.000 0.000 1.119 228 S HN 0.331 nan 8.310 nan 0.000 0.470 229 I N 0.015 120.634 120.570 0.081 0.000 3.145 229 I HA 0.968 5.138 4.170 -0.000 0.000 0.313 229 I C -0.565 175.466 176.117 -0.144 0.000 1.122 229 I CA -0.653 60.645 61.300 -0.005 0.000 0.987 229 I CB 2.080 40.142 38.000 0.103 0.000 1.236 229 I HN 0.770 nan 8.210 nan 0.000 0.453 230 S N 1.473 116.999 115.700 -0.291 0.000 2.752 230 S HA 1.042 5.511 4.470 -0.000 0.000 0.284 230 S C -0.399 173.692 174.600 -0.849 0.000 1.189 230 S CA -0.174 57.675 58.200 -0.585 0.000 0.835 230 S CB 1.360 64.291 63.200 -0.448 0.000 1.192 230 S HN 1.874 nan 8.310 nan 0.000 0.506 231 G N -0.200 107.796 108.800 -1.340 0.000 2.344 231 G HA2 0.523 4.483 3.960 -0.000 0.000 0.282 231 G HA3 0.523 4.483 3.960 -0.000 0.000 0.282 231 G C -0.831 173.485 174.900 -0.974 0.000 1.281 231 G CA 0.162 44.641 45.100 -1.035 0.000 0.877 231 G HN 1.879 nan 8.290 nan 0.000 0.494 232 T N -2.271 112.130 114.554 -0.255 0.000 2.883 232 T HA 0.831 5.181 4.350 -0.000 0.000 0.296 232 T C -0.999 173.960 174.700 0.431 0.000 1.117 232 T CA -0.381 61.744 62.100 0.042 0.000 1.006 232 T CB 2.096 70.929 68.868 -0.058 0.000 1.191 232 T HN 2.026 nan 8.240 nan 0.000 0.508 233 Y N -1.431 119.050 120.300 0.302 0.000 2.571 233 Y HA 0.887 5.436 4.550 -0.001 0.000 0.341 233 Y C -0.225 175.784 175.900 0.181 0.000 1.076 233 Y CA -0.715 57.534 58.100 0.248 0.000 1.029 233 Y CB 1.410 40.025 38.460 0.258 0.000 1.308 233 Y HN 1.270 nan 8.280 nan 0.000 0.461 234 G N 1.198 110.176 108.800 0.296 0.000 2.317 234 G HA2 0.079 4.038 3.960 -0.000 0.000 0.293 234 G HA3 0.079 4.038 3.960 -0.000 0.000 0.293 234 G C -2.041 172.995 174.900 0.227 0.000 1.287 234 G CA -1.219 43.995 45.100 0.191 0.000 0.850 234 G HN 0.925 nan 8.290 nan 0.000 0.515 235 N N -0.452 118.360 118.700 0.185 0.000 2.483 235 N HA 0.257 4.997 4.740 -0.000 0.000 0.264 235 N C -1.465 174.202 175.510 0.262 0.000 1.197 235 N CA 0.274 53.447 53.050 0.204 0.000 0.927 235 N CB 0.690 39.259 38.487 0.138 0.000 1.065 235 N HN 0.542 nan 8.380 nan 0.000 0.461 236 Y N 3.494 123.875 120.300 0.134 0.000 2.315 236 Y HA 0.196 4.745 4.550 -0.000 0.000 0.324 236 Y C -0.294 175.705 175.900 0.165 0.000 1.062 236 Y CA -0.621 57.519 58.100 0.067 0.000 1.159 236 Y CB 0.643 39.062 38.460 -0.070 0.000 1.145 236 Y HN 0.703 nan 8.280 nan 0.000 0.442 237 K N 4.455 124.718 120.400 -0.228 0.000 3.071 237 K HA -0.238 4.082 4.320 -0.000 0.000 0.262 237 K C 0.892 177.590 176.600 0.162 0.000 0.977 237 K CA 1.093 57.334 56.287 -0.078 0.000 0.721 237 K CB -1.684 30.719 32.500 -0.161 0.000 1.293 237 K HN 1.416 nan 8.250 nan 0.000 0.475 238 G N -0.841 108.031 108.800 0.119 0.000 2.143 238 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.248 238 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.248 238 G C -0.136 174.743 174.900 -0.035 0.000 0.991 238 G CA 0.315 45.432 45.100 0.029 0.000 0.689 238 G HN 0.300 nan 8.290 nan 0.000 0.522 239 F N 0.269 120.311 119.950 0.153 0.000 2.480 239 F HA 0.570 5.097 4.527 -0.000 0.000 0.329 239 F C 0.558 176.479 175.800 0.201 0.000 1.091 239 F CA -1.077 57.044 58.000 0.203 0.000 0.972 239 F CB 1.706 40.919 39.000 0.354 0.000 1.150 239 F HN 0.041 nan 8.300 nan 0.000 0.467 240 E N 3.246 123.654 120.200 0.346 0.000 2.089 240 E HA 0.500 4.850 4.350 -0.000 0.000 0.284 240 E C -1.179 175.615 176.600 0.324 0.000 1.023 240 E CA -0.378 56.204 56.400 0.304 0.000 0.819 240 E CB 0.804 30.645 29.700 0.235 0.000 1.076 240 E HN 0.546 nan 8.360 nan 0.000 0.396 241 V N 0.781 120.893 119.914 0.330 0.000 3.160 241 V HA 0.485 4.604 4.120 -0.000 0.000 0.310 241 V C -0.332 175.936 176.094 0.290 0.000 1.181 241 V CA -1.111 61.361 62.300 0.287 0.000 1.047 241 V CB 1.571 33.558 31.823 0.274 0.000 1.068 241 V HN 0.244 nan 8.190 nan 0.000 0.441 242 V N 2.330 122.402 119.914 0.264 0.000 2.485 242 V HA 0.211 4.331 4.120 -0.000 0.000 0.287 242 V C 1.700 177.912 176.094 0.196 0.000 1.022 242 V CA 1.012 63.498 62.300 0.309 0.000 1.067 242 V CB 0.270 32.278 31.823 0.309 0.000 0.967 242 V HN 1.209 nan 8.190 nan 0.000 0.479 243 T N 0.230 114.899 114.554 0.191 0.000 3.040 243 T HA 0.153 4.502 4.350 -0.000 0.000 0.252 243 T C 0.623 175.359 174.700 0.059 0.000 1.064 243 T CA 0.477 62.618 62.100 0.068 0.000 1.110 243 T CB 0.232 69.142 68.868 0.070 0.000 0.921 243 T HN 0.757 nan 8.240 nan 0.000 0.480 244 S N 0.108 115.866 115.700 0.097 0.000 2.550 244 S HA 0.755 5.225 4.470 -0.000 0.000 0.270 244 S C -1.487 173.148 174.600 0.059 0.000 1.145 244 S CA -1.078 57.161 58.200 0.065 0.000 0.852 244 S CB 1.823 65.017 63.200 -0.010 0.000 1.119 244 S HN 0.280 nan 8.310 nan 0.000 0.465 245 L N 1.437 122.708 121.223 0.080 0.000 2.409 245 L HA 0.760 5.099 4.340 -0.000 0.000 0.262 245 L C -0.641 176.192 176.870 -0.060 0.000 0.992 245 L CA -0.498 54.320 54.840 -0.037 0.000 0.817 245 L CB 2.607 44.671 42.059 0.007 0.000 1.350 245 L HN 0.868 nan 8.230 nan 0.000 0.411 246 S N 0.924 116.456 115.700 -0.279 0.000 2.599 246 S HA 0.723 5.193 4.470 -0.000 0.000 0.294 246 S C -1.204 173.180 174.600 -0.360 0.000 1.094 246 S CA -0.525 57.586 58.200 -0.147 0.000 0.931 246 S CB 1.868 65.006 63.200 -0.103 0.000 1.093 246 S HN 0.280 nan 8.310 nan 0.000 0.488 247 F N 1.352 121.456 119.950 0.256 0.000 2.445 247 F HA 0.525 5.051 4.527 -0.001 0.000 0.348 247 F C -0.262 175.675 175.800 0.228 0.000 1.125 247 F CA -0.604 57.570 58.000 0.290 0.000 0.983 247 F CB 0.840 40.057 39.000 0.362 0.000 1.198 247 F HN 0.295 nan 8.300 nan 0.000 0.436 248 I N 3.586 124.312 120.570 0.260 0.000 2.315 248 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 248 I C 0.305 176.498 176.117 0.128 0.000 1.006 248 I CA -0.345 61.030 61.300 0.125 0.000 1.265 248 I CB 1.423 39.438 38.000 0.026 0.000 1.387 248 I HN 0.611 nan 8.210 nan 0.000 0.475 249 T N 0.748 115.338 114.554 0.060 0.000 2.919 249 T HA 0.242 4.591 4.350 -0.000 0.000 0.282 249 T C 0.895 175.500 174.700 -0.157 0.000 1.020 249 T CA -0.709 61.364 62.100 -0.045 0.000 0.994 249 T CB 1.211 70.071 68.868 -0.013 0.000 1.180 249 T HN 0.693 nan 8.240 nan 0.000 0.566 250 N N -0.137 118.354 118.700 -0.349 0.000 2.289 250 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 250 N C 1.325 176.734 175.510 -0.169 0.000 1.016 250 N CA 1.282 54.167 53.050 -0.275 0.000 0.872 250 N CB -0.480 37.770 38.487 -0.395 0.000 0.973 250 N HN 0.360 nan 8.380 nan 0.000 0.433 251 V N -1.087 118.734 119.914 -0.156 0.000 2.365 251 V HA 0.055 4.175 4.120 -0.000 0.000 0.232 251 V C 1.390 177.410 176.094 -0.122 0.000 1.065 251 V CA 1.322 63.553 62.300 -0.115 0.000 1.054 251 V CB -0.493 31.275 31.823 -0.091 0.000 0.685 251 V HN 0.479 nan 8.190 nan 0.000 0.480 252 T N -0.839 113.624 114.554 -0.152 0.000 2.807 252 T HA 0.486 4.836 4.350 -0.000 0.000 0.277 252 T C -1.013 173.552 174.700 -0.225 0.000 1.006 252 T CA -0.736 61.240 62.100 -0.206 0.000 1.006 252 T CB 1.700 70.400 68.868 -0.279 0.000 1.274 252 T HN 0.304 nan 8.240 nan 0.000 0.569 253 K N 1.347 121.601 120.400 -0.242 0.000 2.502 253 K HA 0.330 4.650 4.320 -0.000 0.000 0.254 253 K C -1.123 175.388 176.600 -0.147 0.000 0.947 253 K CA -0.650 55.554 56.287 -0.137 0.000 0.834 253 K CB 0.462 32.902 32.500 -0.100 0.000 1.112 253 K HN 0.655 nan 8.250 nan 0.000 0.427 254 H N 2.668 121.820 119.070 0.137 0.000 2.594 254 H HA 0.431 4.987 4.556 -0.001 0.000 0.304 254 H C 0.553 175.978 175.328 0.162 0.000 1.068 254 H CA 0.568 56.729 56.048 0.188 0.000 1.308 254 H CB 1.569 31.535 29.762 0.340 0.000 1.409 254 H HN 1.009 nan 8.280 nan 0.000 0.460 255 G N 4.161 112.904 108.800 -0.095 0.000 2.331 255 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.402 255 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.402 255 G C -2.807 171.880 174.900 -0.355 0.000 1.275 255 G CA -1.153 43.609 45.100 -0.563 0.000 1.003 255 G HN 0.482 nan 8.290 nan 0.000 0.500 256 P HA 0.684 nan 4.420 nan 0.000 0.282 256 P C -1.050 175.970 177.300 -0.467 0.000 1.249 256 P CA -0.278 62.637 63.100 -0.308 0.000 0.806 256 P CB 0.675 32.273 31.700 -0.170 0.000 0.984 257 F N 0.481 120.461 119.950 0.051 0.000 2.425 257 F HA 0.578 5.105 4.527 -0.001 0.000 0.331 257 F C 1.516 177.330 175.800 0.023 0.000 1.085 257 F CA 0.569 58.600 58.000 0.052 0.000 1.028 257 F CB 1.196 40.259 39.000 0.105 0.000 1.177 257 F HN 0.743 nan 8.300 nan 0.000 0.487 258 G N 1.865 110.770 108.800 0.175 0.000 2.698 258 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.233 258 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.233 258 G C -1.192 173.722 174.900 0.024 0.000 1.352 258 G CA -0.728 44.413 45.100 0.069 0.000 0.879 258 G HN 0.699 nan 8.290 nan 0.000 0.567 259 I N 0.834 121.407 120.570 0.005 0.000 2.465 259 I HA 0.585 4.755 4.170 -0.000 0.000 0.291 259 I C 0.849 176.960 176.117 -0.010 0.000 1.014 259 I CA -0.592 60.705 61.300 -0.005 0.000 1.093 259 I CB 2.039 40.043 38.000 0.006 0.000 1.267 259 I HN 1.021 nan 8.210 nan 0.000 0.431 260 A N 5.081 127.882 122.820 -0.032 0.000 2.496 260 A HA 0.449 4.769 4.320 -0.000 0.000 0.278 260 A C 0.198 177.766 177.584 -0.027 0.000 1.137 260 A CA 0.211 52.221 52.037 -0.045 0.000 0.805 260 A CB -0.566 18.390 19.000 -0.073 0.000 1.077 260 A HN 0.735 nan 8.150 nan 0.000 0.513 261 S N 1.690 117.382 115.700 -0.012 0.000 2.588 261 S HA 0.895 5.364 4.470 -0.000 0.000 0.275 261 S C 0.380 174.972 174.600 -0.013 0.000 1.130 261 S CA 0.189 58.387 58.200 -0.002 0.000 0.855 261 S CB 1.323 64.541 63.200 0.030 0.000 1.116 261 S HN 2.536 nan 8.310 nan 0.000 0.472 262 G N 1.347 110.132 108.800 -0.025 0.000 2.527 262 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.262 262 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.262 262 G C -0.212 174.600 174.900 -0.146 0.000 1.153 262 G CA -0.014 45.046 45.100 -0.065 0.000 0.954 262 G HN 1.470 nan 8.290 nan 0.000 0.552 263 T N 1.563 115.924 114.554 -0.322 0.000 2.794 263 T HA 0.652 5.001 4.350 -0.000 0.000 0.280 263 T C 0.584 175.109 174.700 -0.293 0.000 0.987 263 T CA 0.488 62.368 62.100 -0.367 0.000 0.993 263 T CB 1.351 69.850 68.868 -0.615 0.000 0.939 263 T HN 1.392 nan 8.240 nan 0.000 0.449 264 S N 2.588 118.203 115.700 -0.142 0.000 2.646 264 S HA 0.830 5.299 4.470 -0.000 0.000 0.276 264 S C -0.535 174.062 174.600 -0.004 0.000 1.222 264 S CA -0.850 57.268 58.200 -0.137 0.000 1.014 264 S CB 0.349 63.442 63.200 -0.179 0.000 0.991 264 S HN 0.658 nan 8.310 nan 0.000 0.533 265 F N -1.164 118.693 119.950 -0.156 0.000 2.613 265 F HA 0.899 5.426 4.527 -0.000 0.000 0.310 265 F C -0.527 175.015 175.800 -0.430 0.000 1.085 265 F CA -0.728 57.084 58.000 -0.313 0.000 0.945 265 F CB 1.470 40.109 39.000 -0.603 0.000 1.298 265 F HN 0.917 nan 8.300 nan 0.000 0.455 266 S N 1.581 117.108 115.700 -0.288 0.000 2.587 266 S HA 0.779 5.248 4.470 -0.000 0.000 0.269 266 S C -2.097 172.417 174.600 -0.143 0.000 1.154 266 S CA -0.694 57.331 58.200 -0.292 0.000 0.824 266 S CB 1.828 64.905 63.200 -0.205 0.000 1.118 266 S HN 1.322 nan 8.310 nan 0.000 0.462 267 I N 1.423 121.916 120.570 -0.128 0.000 2.531 267 I HA 0.534 4.704 4.170 -0.000 0.000 0.283 267 I C -2.856 173.166 176.117 -0.158 0.000 1.083 267 I CA -2.118 59.152 61.300 -0.051 0.000 1.071 267 I CB 1.942 39.923 38.000 -0.032 0.000 1.210 267 I HN 0.498 nan 8.210 nan 0.000 0.450 268 P HA 0.312 nan 4.420 nan 0.000 0.263 268 P C -0.818 176.328 177.300 -0.256 0.000 1.601 268 P CA 0.205 63.154 63.100 -0.252 0.000 1.161 268 P CB -0.527 30.932 31.700 -0.403 0.000 1.730 269 I N -0.860 119.586 120.570 -0.207 0.000 2.740 269 I HA 0.688 4.858 4.170 -0.000 0.000 0.303 269 I C -0.244 175.812 176.117 -0.101 0.000 1.044 269 I CA -1.149 60.057 61.300 -0.157 0.000 1.064 269 I CB 2.741 40.637 38.000 -0.173 0.000 1.249 269 I HN -0.070 nan 8.210 nan 0.000 0.433 270 E N 2.149 122.312 120.200 -0.062 0.000 2.416 270 E HA 0.470 4.819 4.350 -0.000 0.000 0.273 270 E C 0.294 176.903 176.600 0.015 0.000 0.935 270 E CA -0.257 56.121 56.400 -0.037 0.000 0.784 270 E CB 1.891 31.543 29.700 -0.080 0.000 1.301 270 E HN 1.050 nan 8.360 nan 0.000 0.454 271 G N 1.094 109.909 108.800 0.025 0.000 2.162 271 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 271 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 271 G C 0.121 175.037 174.900 0.027 0.000 0.976 271 G CA 0.724 45.838 45.100 0.023 0.000 0.655 271 G HN 0.604 nan 8.290 nan 0.000 0.533 272 S N -0.793 114.941 115.700 0.056 0.000 2.509 272 S HA 0.784 5.254 4.470 -0.000 0.000 0.297 272 S C -0.503 174.135 174.600 0.063 0.000 1.118 272 S CA -0.875 57.366 58.200 0.068 0.000 1.074 272 S CB 2.706 65.969 63.200 0.105 0.000 1.038 272 S HN 1.276 nan 8.310 nan 0.000 0.498 273 L N 3.559 124.799 121.223 0.028 0.000 2.287 273 L HA 0.548 4.888 4.340 -0.000 0.000 0.287 273 L C -0.715 176.203 176.870 0.079 0.000 1.022 273 L CA -0.664 54.200 54.840 0.039 0.000 0.814 273 L CB 1.410 43.439 42.059 -0.049 0.000 1.217 273 L HN 0.657 nan 8.230 nan 0.000 0.420 274 V N 4.598 124.580 119.914 0.112 0.000 2.493 274 V HA 0.115 4.235 4.120 -0.000 0.000 0.292 274 V C 1.246 177.353 176.094 0.021 0.000 1.016 274 V CA 0.961 63.281 62.300 0.034 0.000 1.097 274 V CB 0.619 32.452 31.823 0.016 0.000 0.947 274 V HN 0.985 nan 8.190 nan 0.000 0.479 275 T N 0.813 115.343 114.554 -0.039 0.000 3.084 275 T HA 0.585 4.935 4.350 -0.000 0.000 0.270 275 T C 0.452 175.073 174.700 -0.132 0.000 1.008 275 T CA 0.278 62.364 62.100 -0.023 0.000 0.900 275 T CB 0.465 69.331 68.868 -0.003 0.000 1.084 275 T HN 1.117 nan 8.240 nan 0.000 0.538 276 G N 0.282 108.886 108.800 -0.325 0.000 2.321 276 G HA2 0.517 4.476 3.960 -0.000 0.000 0.296 276 G HA3 0.517 4.476 3.960 -0.000 0.000 0.296 276 G C -2.339 172.042 174.900 -0.865 0.000 1.287 276 G CA -0.942 43.801 45.100 -0.595 0.000 0.846 276 G HN 0.161 nan 8.290 nan 0.000 0.508 277 F N 0.624 120.132 119.950 -0.737 0.000 2.654 277 F HA 0.690 5.216 4.527 -0.001 0.000 0.308 277 F C -0.029 175.654 175.800 -0.196 0.000 1.108 277 F CA -0.691 57.079 58.000 -0.385 0.000 0.957 277 F CB 2.672 41.532 39.000 -0.234 0.000 1.309 277 F HN 0.814 nan 8.300 nan 0.000 0.446 278 H N -0.211 118.758 119.070 -0.168 0.000 2.980 278 H HA 0.934 5.490 4.556 -0.000 0.000 0.367 278 H C -0.595 174.174 175.328 -0.932 0.000 1.206 278 H CA -1.128 54.600 56.048 -0.533 0.000 1.126 278 H CB 1.739 31.233 29.762 -0.447 0.000 1.838 278 H HN 0.951 nan 8.280 nan 0.000 0.552 279 G N 0.625 108.560 108.800 -1.442 0.000 2.344 279 G HA2 0.328 4.288 3.960 -0.000 0.000 0.282 279 G HA3 0.328 4.288 3.960 -0.000 0.000 0.282 279 G C -1.871 172.552 174.900 -0.795 0.000 1.281 279 G CA -1.011 43.466 45.100 -1.039 0.000 0.877 279 G HN 0.646 nan 8.290 nan 0.000 0.494 280 K N -0.608 119.671 120.400 -0.202 0.000 2.477 280 K HA 0.807 5.127 4.320 -0.000 0.000 0.255 280 K C -0.623 176.143 176.600 0.276 0.000 0.952 280 K CA -0.314 56.011 56.287 0.064 0.000 0.826 280 K CB 2.330 34.839 32.500 0.014 0.000 1.331 280 K HN 1.136 nan 8.250 nan 0.000 0.437 281 S N -0.499 115.367 115.700 0.276 0.000 2.587 281 S HA 0.848 5.318 4.470 -0.000 0.000 0.269 281 S C -0.409 174.302 174.600 0.185 0.000 1.154 281 S CA -0.202 58.157 58.200 0.266 0.000 0.824 281 S CB 1.884 65.284 63.200 0.333 0.000 1.118 281 S HN 0.783 nan 8.310 nan 0.000 0.462 282 G N 0.025 108.901 108.800 0.128 0.000 3.454 282 G HA2 0.311 4.270 3.960 -0.000 0.000 0.162 282 G HA3 0.311 4.270 3.960 -0.000 0.000 0.162 282 G C -0.117 174.810 174.900 0.045 0.000 1.223 282 G CA -0.035 45.121 45.100 0.092 0.000 1.394 282 G HN 0.548 nan 8.290 nan 0.000 0.709 283 Y N 0.776 120.844 120.300 -0.386 0.000 2.165 283 Y HA 0.150 4.700 4.550 -0.000 0.000 0.286 283 Y C 1.245 176.607 175.900 -0.896 0.000 1.155 283 Y CA 0.558 58.169 58.100 -0.814 0.000 1.164 283 Y CB -0.544 37.046 38.460 -1.450 0.000 0.978 283 Y HN 0.287 nan 8.280 nan 0.000 0.513 284 Y N -2.616 117.692 120.300 0.013 0.000 2.753 284 Y HA 0.423 4.972 4.550 -0.001 0.000 0.324 284 Y C -0.240 175.698 175.900 0.063 0.000 1.147 284 Y CA -1.632 56.464 58.100 -0.006 0.000 1.173 284 Y CB 0.767 39.191 38.460 -0.059 0.000 1.361 284 Y HN -0.439 nan 8.280 nan 0.000 0.545 285 L N 2.153 123.532 121.223 0.260 0.000 2.385 285 L HA 0.116 4.455 4.340 -0.000 0.000 0.285 285 L C -0.507 176.514 176.870 0.252 0.000 1.125 285 L CA 0.251 55.240 54.840 0.248 0.000 0.890 285 L CB 0.268 42.466 42.059 0.231 0.000 1.251 285 L HN 0.835 nan 8.230 nan 0.000 0.445 286 D N 1.207 121.752 120.400 0.242 0.000 2.117 286 D HA -0.097 4.542 4.640 -0.000 0.000 0.197 286 D C 0.435 176.818 176.300 0.137 0.000 0.987 286 D CA 1.250 55.373 54.000 0.205 0.000 0.829 286 D CB 0.291 41.197 40.800 0.178 0.000 0.961 286 D HN 0.572 nan 8.370 nan 0.000 0.460 287 S N -1.060 114.712 115.700 0.121 0.000 2.537 287 S HA 0.592 5.062 4.470 -0.000 0.000 0.270 287 S C -1.135 173.500 174.600 0.058 0.000 1.142 287 S CA -1.073 57.137 58.200 0.016 0.000 0.870 287 S CB 1.743 64.887 63.200 -0.092 0.000 1.112 287 S HN 0.127 nan 8.310 nan 0.000 0.466 288 I N 1.064 121.649 120.570 0.025 0.000 2.722 288 I HA 0.802 4.972 4.170 -0.000 0.000 0.295 288 I C -0.230 175.847 176.117 -0.066 0.000 1.161 288 I CA -0.256 61.098 61.300 0.090 0.000 1.032 288 I CB 1.947 40.176 38.000 0.383 0.000 1.244 288 I HN 1.100 nan 8.210 nan 0.000 0.421 289 G N 6.307 114.869 108.800 -0.397 0.000 2.725 289 G HA2 0.716 4.675 3.960 -0.000 0.000 0.288 289 G HA3 0.716 4.675 3.960 -0.000 0.000 0.288 289 G C -1.460 173.135 174.900 -0.509 0.000 1.399 289 G CA -0.787 43.958 45.100 -0.591 0.000 0.859 289 G HN 0.794 nan 8.290 nan 0.000 0.479 290 I N -2.697 117.727 120.570 -0.243 0.000 2.846 290 I HA 0.740 4.910 4.170 -0.000 0.000 0.307 290 I C -1.478 174.472 176.117 -0.279 0.000 1.053 290 I CA -1.456 59.660 61.300 -0.307 0.000 1.050 290 I CB 2.366 40.294 38.000 -0.119 0.000 1.239 290 I HN 0.437 nan 8.210 nan 0.000 0.439 291 Y N 2.678 122.869 120.300 -0.181 0.000 2.409 291 Y HA 0.709 5.259 4.550 -0.001 0.000 0.339 291 Y C 0.078 175.927 175.900 -0.086 0.000 1.033 291 Y CA -0.775 57.257 58.100 -0.113 0.000 1.094 291 Y CB 2.222 40.575 38.460 -0.179 0.000 1.210 291 Y HN 0.519 nan 8.280 nan 0.000 0.456 292 V N 0.039 120.061 119.914 0.179 0.000 3.078 292 V HA 0.695 4.815 4.120 -0.000 0.000 0.311 292 V C -1.254 174.897 176.094 0.095 0.000 1.138 292 V CA -1.274 61.109 62.300 0.139 0.000 1.007 292 V CB 2.089 34.052 31.823 0.233 0.000 1.045 292 V HN 0.749 nan 8.190 nan 0.000 0.432 293 K N 1.802 122.239 120.400 0.061 0.000 2.464 293 K HA 0.633 4.952 4.320 -0.000 0.000 0.253 293 K C -3.117 173.492 176.600 0.015 0.000 0.933 293 K CA -2.082 54.217 56.287 0.020 0.000 0.801 293 K CB 2.932 35.425 32.500 -0.010 0.000 1.271 293 K HN 0.556 nan 8.250 nan 0.000 0.430 294 P HA 0.037 nan 4.420 nan 0.000 0.266 294 P C -0.906 176.358 177.300 -0.060 0.000 1.215 294 P CA -0.127 62.965 63.100 -0.014 0.000 0.763 294 P CB 0.337 32.026 31.700 -0.019 0.000 0.806 295 R N 3.709 124.156 120.500 -0.088 0.000 2.473 295 R HA 0.001 4.341 4.340 -0.000 0.000 0.315 295 R C 0.338 176.562 176.300 -0.127 0.000 0.972 295 R CA 0.375 56.381 56.100 -0.156 0.000 1.047 295 R CB -0.240 29.925 30.300 -0.225 0.000 0.932 295 R HN 0.559 nan 8.270 nan 0.000 0.411 296 D N 2.239 122.560 120.400 -0.132 0.000 2.417 296 D HA -0.022 4.617 4.640 -0.000 0.000 0.250 296 D C 1.119 177.357 176.300 -0.103 0.000 1.166 296 D CA -0.100 53.835 54.000 -0.109 0.000 0.881 296 D CB 0.695 41.429 40.800 -0.110 0.000 1.164 296 D HN 0.356 nan 8.370 nan 0.000 0.467 297 V N 1.363 121.224 119.914 -0.089 0.000 3.510 297 V HA -0.037 4.083 4.120 -0.000 0.000 0.270 297 V C 1.062 177.109 176.094 -0.078 0.000 1.201 297 V CA 0.837 63.086 62.300 -0.085 0.000 1.166 297 V CB -0.541 31.230 31.823 -0.087 0.000 0.825 297 V HN 0.507 nan 8.190 nan 0.000 0.484 298 E N 1.082 121.234 120.200 -0.079 0.000 2.191 298 E HA 0.559 4.908 4.350 -0.000 0.000 0.278 298 E C 0.197 176.750 176.600 -0.079 0.000 0.972 298 E CA 0.325 56.682 56.400 -0.070 0.000 0.804 298 E CB 1.773 31.435 29.700 -0.063 0.000 1.110 298 E HN 0.407 nan 8.360 nan 0.000 0.394 299 G N 1.223 109.979 108.800 -0.073 0.000 2.535 299 G HA2 0.346 4.306 3.960 -0.000 0.000 0.303 299 G HA3 0.346 4.306 3.960 -0.000 0.000 0.303 299 G C -0.719 174.132 174.900 -0.082 0.000 1.237 299 G CA -0.347 44.702 45.100 -0.086 0.000 0.986 299 G HN 0.366 nan 8.290 nan 0.000 0.494 300 S N -0.838 114.804 115.700 -0.096 0.000 2.594 300 S HA 0.530 5.000 4.470 -0.000 0.000 0.296 300 S C -0.453 174.139 174.600 -0.013 0.000 1.124 300 S CA -0.773 57.382 58.200 -0.074 0.000 1.011 300 S CB 0.780 63.892 63.200 -0.147 0.000 1.016 300 S HN 0.435 nan 8.310 nan 0.000 0.485 301 I N 3.585 124.177 120.570 0.036 0.000 2.474 301 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 301 I C 0.663 176.869 176.117 0.148 0.000 1.048 301 I CA -0.045 61.292 61.300 0.062 0.000 1.383 301 I CB 1.584 39.611 38.000 0.044 0.000 1.412 301 I HN 0.614 nan 8.210 nan 0.000 0.531 302 S N 6.821 122.591 115.700 0.117 0.000 2.489 302 S HA 0.680 5.149 4.470 -0.000 0.000 0.291 302 S C -0.605 173.992 174.600 -0.004 0.000 1.151 302 S CA -0.575 57.684 58.200 0.098 0.000 1.082 302 S CB 0.489 63.694 63.200 0.008 0.000 1.019 302 S HN 0.393 nan 8.310 nan 0.000 0.492 303 I N 4.085 124.640 120.570 -0.024 0.000 2.466 303 I HA 0.646 4.816 4.170 -0.000 0.000 0.289 303 I C 0.586 176.459 176.117 -0.407 0.000 1.026 303 I CA -0.324 60.900 61.300 -0.128 0.000 1.078 303 I CB 1.487 39.498 38.000 0.018 0.000 1.249 303 I HN 0.966 nan 8.210 nan 0.000 0.429 304 G N 7.066 115.451 108.800 -0.690 0.000 2.500 304 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.209 304 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.209 304 G C -3.166 171.411 174.900 -0.539 0.000 1.283 304 G CA -0.897 43.495 45.100 -1.179 0.000 0.960 304 G HN 0.474 nan 8.290 nan 0.000 0.528 305 P HA 0.563 nan 4.420 nan 0.000 0.283 305 P C -0.721 176.076 177.300 -0.837 0.000 1.278 305 P CA -0.564 62.101 63.100 -0.725 0.000 0.834 305 P CB 0.885 32.310 31.700 -0.457 0.000 1.150 306 W N -0.404 120.551 121.300 -0.574 0.000 2.627 306 W HA 0.548 5.208 4.660 -0.000 0.000 0.339 306 W C 0.525 176.560 176.519 -0.806 0.000 1.058 306 W CA 0.316 57.205 57.345 -0.760 0.000 1.223 306 W CB 1.913 30.628 29.460 -1.242 0.000 1.389 306 W HN 0.886 nan 8.180 nan 0.000 0.541 307 G N 0.424 108.710 108.800 -0.857 0.000 2.331 307 G HA2 0.183 4.143 3.960 -0.000 0.000 0.479 307 G HA3 0.183 4.143 3.960 -0.000 0.000 0.479 307 G C -0.279 174.386 174.900 -0.392 0.000 1.262 307 G CA -0.583 44.035 45.100 -0.803 0.000 1.029 307 G HN 0.752 nan 8.290 nan 0.000 0.487 308 G N -0.914 107.814 108.800 -0.121 0.000 2.667 308 G HA2 0.542 4.502 3.960 -0.000 0.000 0.250 308 G HA3 0.542 4.502 3.960 -0.000 0.000 0.250 308 G C 1.392 176.284 174.900 -0.014 0.000 1.212 308 G CA 1.179 46.280 45.100 0.003 0.000 0.874 308 G HN 1.957 nan 8.290 nan 0.000 0.561 309 S N -0.442 115.267 115.700 0.015 0.000 2.503 309 S HA 0.227 4.697 4.470 -0.000 0.000 0.217 309 S C 1.370 175.992 174.600 0.036 0.000 0.999 309 S CA 0.287 58.492 58.200 0.008 0.000 0.914 309 S CB 0.034 63.237 63.200 0.006 0.000 0.782 309 S HN 0.923 nan 8.310 nan 0.000 0.520 310 G N 0.431 109.270 108.800 0.066 0.000 2.544 310 G HA2 0.504 4.463 3.960 -0.000 0.000 0.242 310 G HA3 0.504 4.463 3.960 -0.000 0.000 0.242 310 G C 0.440 175.407 174.900 0.111 0.000 1.247 310 G CA 0.106 45.261 45.100 0.091 0.000 0.840 310 G HN 1.254 nan 8.290 nan 0.000 0.578 311 G N 1.009 109.878 108.800 0.115 0.000 2.434 311 G HA2 0.112 4.072 3.960 -0.000 0.000 0.671 311 G HA3 0.112 4.072 3.960 -0.000 0.000 0.671 311 G C -1.165 173.810 174.900 0.125 0.000 1.280 311 G CA -0.372 44.811 45.100 0.139 0.000 0.975 311 G HN 0.827 nan 8.290 nan 0.000 0.510 312 D N 1.614 122.110 120.400 0.160 0.000 2.217 312 D HA 0.592 5.232 4.640 -0.000 0.000 0.243 312 D C -2.331 174.094 176.300 0.209 0.000 1.054 312 D CA -1.024 53.070 54.000 0.157 0.000 0.838 312 D CB 1.949 42.838 40.800 0.148 0.000 1.162 312 D HN 0.323 nan 8.370 nan 0.000 0.472 313 P HA 0.167 nan 4.420 nan 0.000 0.269 313 P C -0.783 176.622 177.300 0.175 0.000 1.209 313 P CA -0.449 62.687 63.100 0.061 0.000 0.776 313 P CB 0.373 32.087 31.700 0.024 0.000 0.876 314 W N 0.007 121.294 121.300 -0.022 0.000 3.213 314 W HA 0.611 5.271 4.660 -0.000 0.000 0.318 314 W C -1.534 174.930 176.519 -0.092 0.000 1.248 314 W CA -1.064 56.225 57.345 -0.093 0.000 1.187 314 W CB 0.710 29.979 29.460 -0.318 0.000 1.403 314 W HN 0.462 nan 8.180 nan 0.000 0.556 315 S N 1.039 116.879 115.700 0.233 0.000 2.588 315 S HA 0.781 5.251 4.470 -0.000 0.000 0.275 315 S C -2.042 172.894 174.600 0.559 0.000 1.130 315 S CA -0.718 57.669 58.200 0.310 0.000 0.855 315 S CB 3.045 66.476 63.200 0.385 0.000 1.116 315 S HN 0.769 nan 8.310 nan 0.000 0.472 316 Y N 0.440 121.033 120.300 0.488 0.000 2.362 316 Y HA 0.582 5.131 4.550 -0.001 0.000 0.326 316 Y C -1.404 174.713 175.900 0.361 0.000 1.083 316 Y CA -0.186 58.185 58.100 0.451 0.000 1.073 316 Y CB 1.957 40.759 38.460 0.570 0.000 1.211 316 Y HN 0.865 nan 8.280 nan 0.000 0.433 317 T N 5.889 120.226 114.554 -0.361 0.000 2.840 317 T HA 0.707 5.057 4.350 -0.000 0.000 0.287 317 T C -0.406 173.940 174.700 -0.590 0.000 0.991 317 T CA -0.404 61.474 62.100 -0.370 0.000 0.964 317 T CB 1.061 69.795 68.868 -0.224 0.000 0.954 317 T HN 0.864 nan 8.240 nan 0.000 0.438 318 A N 2.795 125.309 122.820 -0.510 0.000 2.511 318 A HA 0.226 4.545 4.320 -0.000 0.000 0.242 318 A C 1.495 178.936 177.584 -0.238 0.000 1.069 318 A CA -0.260 51.559 52.037 -0.363 0.000 0.763 318 A CB -0.097 18.774 19.000 -0.216 0.000 1.001 318 A HN 0.867 nan 8.150 nan 0.000 0.498 319 N N 0.906 119.495 118.700 -0.186 0.000 2.216 319 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 319 N C 1.329 176.747 175.510 -0.155 0.000 1.017 319 N CA 2.213 55.178 53.050 -0.141 0.000 0.861 319 N CB 0.154 38.578 38.487 -0.106 0.000 0.986 319 N HN 0.856 nan 8.380 nan 0.000 0.428 320 E N -2.306 117.755 120.200 -0.232 0.000 2.905 320 E HA 0.311 4.661 4.350 -0.000 0.000 0.197 320 E C -0.461 175.745 176.600 -0.656 0.000 1.016 320 E CA 0.201 56.404 56.400 -0.329 0.000 1.307 320 E CB 0.833 30.353 29.700 -0.299 0.000 1.255 320 E HN 0.149 nan 8.360 nan 0.000 0.527 321 G N 1.086 109.338 108.800 -0.914 0.000 2.657 321 G HA2 0.311 4.270 3.960 -0.000 0.000 0.303 321 G HA3 0.311 4.270 3.960 -0.000 0.000 0.303 321 G C -1.027 173.396 174.900 -0.795 0.000 1.457 321 G CA -0.867 43.446 45.100 -1.311 0.000 0.982 321 G HN 0.130 nan 8.290 nan 0.000 0.583 322 I N 1.242 121.644 120.570 -0.279 0.000 2.826 322 I HA -0.046 4.124 4.170 -0.000 0.000 0.295 322 I C 1.318 177.477 176.117 0.071 0.000 1.213 322 I CA 0.567 61.895 61.300 0.047 0.000 1.436 322 I CB 0.785 38.934 38.000 0.248 0.000 1.348 322 I HN 0.738 nan 8.210 nan 0.000 0.570 323 N N 3.516 122.271 118.700 0.092 0.000 2.445 323 N HA 0.106 4.846 4.740 -0.000 0.000 0.204 323 N C 0.008 175.557 175.510 0.065 0.000 1.098 323 N CA -0.126 52.983 53.050 0.098 0.000 0.859 323 N CB 0.714 39.232 38.487 0.051 0.000 1.249 323 N HN 0.710 nan 8.380 nan 0.000 0.462 324 Q N 0.462 120.292 119.800 0.051 0.000 2.479 324 Q HA 0.405 4.744 4.340 -0.000 0.000 0.276 324 Q C -2.078 173.892 176.000 -0.049 0.000 0.989 324 Q CA -0.598 55.187 55.803 -0.030 0.000 0.864 324 Q CB 1.759 30.468 28.738 -0.047 0.000 1.444 324 Q HN 0.103 nan 8.270 nan 0.000 0.388 325 I N 3.219 123.677 120.570 -0.186 0.000 2.545 325 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 325 I C -0.916 174.951 176.117 -0.417 0.000 1.040 325 I CA -0.880 60.223 61.300 -0.328 0.000 1.068 325 I CB 2.057 39.762 38.000 -0.491 0.000 1.251 325 I HN 0.496 nan 8.210 nan 0.000 0.424 326 I N 6.715 127.003 120.570 -0.471 0.000 2.418 326 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 326 I C -0.813 175.082 176.117 -0.370 0.000 1.008 326 I CA -0.140 60.940 61.300 -0.367 0.000 1.104 326 I CB 1.516 39.384 38.000 -0.220 0.000 1.264 326 I HN 0.315 nan 8.210 nan 0.000 0.438 327 I N 5.969 126.316 120.570 -0.371 0.000 2.608 327 I HA 0.304 4.474 4.170 -0.000 0.000 0.295 327 I C -0.972 175.052 176.117 -0.155 0.000 1.049 327 I CA -0.451 60.673 61.300 -0.295 0.000 1.063 327 I CB 1.435 39.121 38.000 -0.523 0.000 1.248 327 I HN 0.313 nan 8.210 nan 0.000 0.424 328 Y N 4.278 124.426 120.300 -0.255 0.000 2.631 328 Y HA 0.699 5.249 4.550 -0.000 0.000 0.361 328 Y C 0.387 176.226 175.900 -0.102 0.000 0.941 328 Y CA -0.783 57.210 58.100 -0.177 0.000 1.327 328 Y CB 0.749 39.095 38.460 -0.191 0.000 1.299 328 Y HN 0.609 nan 8.280 nan 0.000 0.578 329 A N -0.349 122.497 122.820 0.043 0.000 2.276 329 A HA 0.700 5.020 4.320 -0.000 0.000 0.316 329 A C 1.042 178.707 177.584 0.136 0.000 1.229 329 A CA 0.221 52.317 52.037 0.098 0.000 0.851 329 A CB 0.599 19.677 19.000 0.131 0.000 1.165 329 A HN 0.622 nan 8.150 nan 0.000 0.513 330 G N 0.517 109.385 108.800 0.113 0.000 2.728 330 G HA2 0.185 4.145 3.960 -0.000 0.000 0.223 330 G HA3 0.185 4.145 3.960 -0.000 0.000 0.223 330 G C 1.212 176.193 174.900 0.134 0.000 1.379 330 G CA 0.974 46.144 45.100 0.117 0.000 0.870 330 G HN 1.284 nan 8.290 nan 0.000 0.591 331 S N 0.505 116.309 115.700 0.174 0.000 2.572 331 S HA 0.237 4.707 4.470 -0.000 0.000 0.228 331 S C 0.795 175.534 174.600 0.232 0.000 0.963 331 S CA 0.563 58.901 58.200 0.231 0.000 0.939 331 S CB -0.245 63.155 63.200 0.333 0.000 0.804 331 S HN 0.757 nan 8.310 nan 0.000 0.480 332 N N 0.620 119.383 118.700 0.106 0.000 2.922 332 N HA 0.045 4.785 4.740 -0.000 0.000 0.352 332 N C -1.681 173.849 175.510 0.034 0.000 1.015 332 N CA -0.136 52.929 53.050 0.025 0.000 1.684 332 N CB -0.108 38.280 38.487 -0.166 0.000 2.140 332 N HN 0.238 nan 8.380 nan 0.000 1.751 333 I N 1.616 122.172 120.570 -0.023 0.000 2.630 333 I HA 0.246 4.416 4.170 -0.000 0.000 0.279 333 I C -0.091 176.054 176.117 0.047 0.000 1.235 333 I CA -0.343 60.982 61.300 0.041 0.000 1.096 333 I CB 1.820 39.870 38.000 0.084 0.000 1.318 333 I HN 0.426 nan 8.210 nan 0.000 0.457 334 K N 2.722 123.094 120.400 -0.047 0.000 2.098 334 K HA 0.097 4.417 4.320 -0.000 0.000 0.203 334 K C 0.653 177.108 176.600 -0.242 0.000 1.051 334 K CA 0.963 57.094 56.287 -0.260 0.000 0.957 334 K CB 0.221 32.586 32.500 -0.225 0.000 0.738 334 K HN 0.773 nan 8.250 nan 0.000 0.447 335 S N -0.945 114.638 115.700 -0.196 0.000 2.537 335 S HA 0.607 5.076 4.470 -0.000 0.000 0.270 335 S C -0.818 173.641 174.600 -0.235 0.000 1.142 335 S CA -0.975 57.072 58.200 -0.256 0.000 0.870 335 S CB 1.435 64.396 63.200 -0.398 0.000 1.112 335 S HN -0.011 nan 8.310 nan 0.000 0.466 336 V N -1.057 118.669 119.914 -0.314 0.000 3.001 336 V HA 1.086 5.206 4.120 -0.000 0.000 0.314 336 V C -0.056 175.562 176.094 -0.794 0.000 1.099 336 V CA -0.490 61.519 62.300 -0.485 0.000 0.989 336 V CB 0.874 32.467 31.823 -0.383 0.000 1.040 336 V HN 1.889 nan 8.190 nan 0.000 0.434 337 A N 2.017 124.167 122.820 -1.115 0.000 2.609 337 A HA 1.002 5.321 4.320 -0.000 0.000 0.291 337 A C -1.573 175.199 177.584 -1.354 0.000 1.096 337 A CA -0.631 50.701 52.037 -1.175 0.000 0.684 337 A CB 1.759 20.334 19.000 -0.709 0.000 1.282 337 A HN 1.143 nan 8.150 nan 0.000 0.412 338 F N -0.109 119.585 119.950 -0.426 0.000 2.619 338 F HA 0.652 5.179 4.527 -0.001 0.000 0.308 338 F C 0.005 175.609 175.800 -0.327 0.000 1.097 338 F CA -0.579 57.196 58.000 -0.376 0.000 0.953 338 F CB 2.403 41.177 39.000 -0.377 0.000 1.287 338 F HN 0.464 nan 8.300 nan 0.000 0.446 339 K N 1.096 121.529 120.400 0.055 0.000 2.375 339 K HA 0.472 4.792 4.320 -0.000 0.000 0.249 339 K C -1.567 175.128 176.600 0.157 0.000 0.942 339 K CA -1.047 55.290 56.287 0.084 0.000 0.806 339 K CB 2.482 34.985 32.500 0.006 0.000 1.227 339 K HN 0.733 nan 8.250 nan 0.000 0.430 340 D N -0.587 119.903 120.400 0.151 0.000 2.414 340 D HA 0.078 4.717 4.640 -0.000 0.000 0.241 340 D C 0.685 176.970 176.300 -0.024 0.000 1.008 340 D CA -0.576 53.456 54.000 0.054 0.000 1.001 340 D CB 1.356 42.185 40.800 0.048 0.000 1.277 340 D HN 0.517 nan 8.370 nan 0.000 0.538 341 T N -2.371 112.120 114.554 -0.105 0.000 3.113 341 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 341 T C 1.294 175.992 174.700 -0.005 0.000 1.143 341 T CA 0.982 63.054 62.100 -0.046 0.000 1.090 341 T CB -0.551 68.337 68.868 0.032 0.000 0.922 341 T HN 0.386 nan 8.240 nan 0.000 0.521 342 S N -0.307 115.384 115.700 -0.015 0.000 2.557 342 S HA 0.536 5.006 4.470 -0.000 0.000 0.223 342 S C 1.728 176.315 174.600 -0.022 0.000 0.969 342 S CA 0.144 58.349 58.200 0.009 0.000 0.927 342 S CB -0.236 62.950 63.200 -0.023 0.000 0.806 342 S HN 1.033 nan 8.310 nan 0.000 0.489 343 G N 0.802 109.591 108.800 -0.019 0.000 2.175 343 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.244 343 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.244 343 G C -0.117 174.791 174.900 0.013 0.000 0.982 343 G CA 0.042 45.134 45.100 -0.013 0.000 0.641 343 G HN 0.674 nan 8.290 nan 0.000 0.527 344 L N 2.303 123.549 121.223 0.037 0.000 2.456 344 L HA 0.538 4.877 4.340 -0.000 0.000 0.277 344 L C -0.733 176.252 176.870 0.192 0.000 1.124 344 L CA -0.280 54.627 54.840 0.112 0.000 0.880 344 L CB 0.465 42.595 42.059 0.118 0.000 1.192 344 L HN 0.108 nan 8.230 nan 0.000 0.463 345 D N 3.184 123.672 120.400 0.148 0.000 2.256 345 D HA 0.326 4.966 4.640 -0.000 0.000 0.240 345 D C -0.074 176.261 176.300 0.058 0.000 1.062 345 D CA -0.077 53.962 54.000 0.065 0.000 0.832 345 D CB 1.583 42.389 40.800 0.011 0.000 1.135 345 D HN 0.600 nan 8.370 nan 0.000 0.484 346 S N 0.870 116.496 115.700 -0.124 0.000 2.614 346 S HA 0.652 5.122 4.470 -0.000 0.000 0.265 346 S C 0.571 174.946 174.600 -0.375 0.000 1.303 346 S CA -0.797 57.298 58.200 -0.175 0.000 1.000 346 S CB 1.160 64.125 63.200 -0.392 0.000 0.935 346 S HN 0.478 nan 8.310 nan 0.000 0.551 347 A N 1.651 124.149 122.820 -0.536 0.000 2.364 347 A HA 0.485 4.805 4.320 -0.000 0.000 0.258 347 A C 0.629 177.475 177.584 -1.229 0.000 1.131 347 A CA -0.217 51.298 52.037 -0.871 0.000 0.800 347 A CB -0.779 17.681 19.000 -0.901 0.000 1.086 347 A HN 0.921 nan 8.150 nan 0.000 0.508 348 T N 0.590 114.533 114.554 -1.018 0.000 2.799 348 T HA 0.494 4.844 4.350 -0.000 0.000 0.286 348 T C -0.665 173.449 174.700 -0.976 0.000 0.973 348 T CA 0.187 61.725 62.100 -0.936 0.000 1.035 348 T CB 0.140 68.628 68.868 -0.633 0.000 0.932 348 T HN 0.315 nan 8.240 nan 0.000 0.469 349 F N 2.397 121.983 119.950 -0.608 0.000 2.359 349 F HA 0.513 5.040 4.527 -0.000 0.000 0.355 349 F C 1.347 176.873 175.800 -0.457 0.000 1.132 349 F CA -0.481 57.115 58.000 -0.674 0.000 1.246 349 F CB 0.040 38.229 39.000 -1.352 0.000 1.569 349 F HN 0.958 nan 8.300 nan 0.000 0.561 350 G N 0.697 109.345 108.800 -0.253 0.000 2.981 350 G HA2 0.290 4.249 3.960 -0.000 0.000 0.686 350 G HA3 0.290 4.249 3.960 -0.000 0.000 0.686 350 G C 0.090 174.790 174.900 -0.333 0.000 1.068 350 G CA -0.475 44.484 45.100 -0.235 0.000 0.806 350 G HN 1.380 nan 8.290 nan 0.000 0.568 351 G N -0.430 108.145 108.800 -0.374 0.000 3.181 351 G HA2 0.354 4.313 3.960 -0.000 0.000 0.230 351 G HA3 0.354 4.313 3.960 -0.000 0.000 0.230 351 G C 0.426 175.104 174.900 -0.369 0.000 2.154 351 G CA 0.454 45.288 45.100 -0.444 0.000 1.020 351 G HN 1.711 nan 8.290 nan 0.000 0.494 352 V N 0.250 119.969 119.914 -0.324 0.000 3.649 352 V HA 0.177 4.296 4.120 -0.000 0.000 0.275 352 V C 1.161 177.133 176.094 -0.203 0.000 1.281 352 V CA 0.250 62.413 62.300 -0.227 0.000 1.143 352 V CB 0.030 31.759 31.823 -0.158 0.000 0.892 352 V HN 0.545 nan 8.190 nan 0.000 0.441 353 N N 1.369 119.905 118.700 -0.273 0.000 2.420 353 N HA 0.163 4.903 4.740 -0.000 0.000 0.249 353 N C -1.838 173.557 175.510 -0.191 0.000 1.033 353 N CA -1.518 51.401 53.050 -0.219 0.000 0.944 353 N CB 2.243 40.547 38.487 -0.305 0.000 1.113 353 N HN -0.008 nan 8.380 nan 0.000 0.502 354 P HA -0.162 nan 4.420 nan 0.000 0.216 354 P C -0.180 177.063 177.300 -0.096 0.000 1.154 354 P CA 1.596 64.636 63.100 -0.099 0.000 0.865 354 P CB 0.271 31.936 31.700 -0.059 0.000 0.789 355 K N 0.644 121.002 120.400 -0.069 0.000 2.267 355 K HA 0.346 4.665 4.320 -0.000 0.000 0.282 355 K C -1.119 175.351 176.600 -0.217 0.000 1.078 355 K CA -0.312 55.945 56.287 -0.050 0.000 0.903 355 K CB -0.640 31.924 32.500 0.108 0.000 1.111 355 K HN -0.088 nan 8.250 nan 0.000 0.475 356 D N 1.589 121.859 120.400 -0.217 0.000 6.886 356 D HA -0.112 4.527 4.640 -0.000 0.000 0.236 356 D C -0.612 175.505 176.300 -0.305 0.000 1.961 356 D CA 1.047 54.851 54.000 -0.326 0.000 1.809 356 D CB -0.720 39.693 40.800 -0.645 0.000 0.666 356 D HN 0.621 nan 8.370 nan 0.000 0.371 357 T N 1.360 115.803 114.554 -0.185 0.000 3.515 357 T HA 0.563 4.912 4.350 -0.000 0.000 0.306 357 T C 1.240 175.947 174.700 0.012 0.000 0.881 357 T CA 0.824 62.827 62.100 -0.162 0.000 0.930 357 T CB -0.161 68.594 68.868 -0.188 0.000 1.206 357 T HN 1.710 nan 8.240 nan 0.000 0.662 358 G N 1.924 110.739 108.800 0.024 0.000 2.622 358 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.272 358 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.272 358 G C -0.851 174.104 174.900 0.092 0.000 1.308 358 G CA -0.033 45.111 45.100 0.073 0.000 0.919 358 G HN 0.610 nan 8.290 nan 0.000 0.565 359 E N 0.482 120.695 120.200 0.022 0.000 2.179 359 E HA 0.369 4.718 4.350 -0.000 0.000 0.275 359 E C 0.340 176.701 176.600 -0.398 0.000 0.945 359 E CA -0.885 55.456 56.400 -0.098 0.000 0.792 359 E CB 1.742 31.410 29.700 -0.055 0.000 1.125 359 E HN 0.566 nan 8.360 nan 0.000 0.397 360 K N 2.835 122.769 120.400 -0.777 0.000 2.401 360 K HA 0.089 4.409 4.320 -0.000 0.000 0.278 360 K C -0.643 175.609 176.600 -0.580 0.000 1.018 360 K CA 0.108 55.618 56.287 -1.295 0.000 0.981 360 K CB 0.341 32.137 32.500 -1.173 0.000 0.933 360 K HN 0.384 nan 8.250 nan 0.000 0.477 361 N N 2.894 121.273 118.700 -0.536 0.000 2.519 361 N HA 0.142 4.881 4.740 -0.000 0.000 0.286 361 N C -1.500 173.823 175.510 -0.310 0.000 1.079 361 N CA -0.480 52.393 53.050 -0.295 0.000 0.878 361 N CB 2.140 40.457 38.487 -0.283 0.000 1.375 361 N HN 0.410 nan 8.380 nan 0.000 0.514 362 T N 1.180 115.615 114.554 -0.199 0.000 2.767 362 T HA 0.385 4.734 4.350 -0.000 0.000 0.284 362 T C 0.253 174.850 174.700 -0.171 0.000 0.973 362 T CA -0.356 61.626 62.100 -0.197 0.000 0.996 362 T CB 1.507 70.288 68.868 -0.145 0.000 0.927 362 T HN 0.029 nan 8.240 nan 0.000 0.456 363 V N 3.313 123.075 119.914 -0.253 0.000 2.417 363 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 363 V C 0.090 176.001 176.094 -0.305 0.000 1.024 363 V CA -0.643 61.462 62.300 -0.326 0.000 0.861 363 V CB 1.874 33.419 31.823 -0.464 0.000 0.985 363 V HN 0.900 nan 8.190 nan 0.000 0.436 364 S N 4.930 120.457 115.700 -0.289 0.000 2.472 364 S HA 0.786 5.256 4.470 -0.000 0.000 0.303 364 S C -0.621 173.893 174.600 -0.144 0.000 1.099 364 S CA -0.349 57.759 58.200 -0.153 0.000 1.077 364 S CB 1.284 64.451 63.200 -0.054 0.000 1.031 364 S HN 0.493 nan 8.310 nan 0.000 0.487 365 I N 3.071 123.635 120.570 -0.010 0.000 2.465 365 I HA 0.323 4.492 4.170 -0.000 0.000 0.291 365 I C 0.124 176.344 176.117 0.172 0.000 1.014 365 I CA -0.514 60.847 61.300 0.102 0.000 1.093 365 I CB 1.619 39.721 38.000 0.170 0.000 1.267 365 I HN 0.454 nan 8.210 nan 0.000 0.431 366 N N 5.607 124.408 118.700 0.169 0.000 3.193 366 N HA -0.034 4.705 4.740 -0.000 0.000 0.312 366 N C -0.868 174.772 175.510 0.217 0.000 1.261 366 N CA -0.260 52.888 53.050 0.163 0.000 1.208 366 N CB -0.107 38.445 38.487 0.109 0.000 1.471 366 N HN 0.542 nan 8.380 nan 0.000 0.548 367 W N 2.961 124.334 121.300 0.121 0.000 2.253 367 W HA 0.262 4.921 4.660 -0.000 0.000 0.322 367 W C -1.430 175.175 176.519 0.143 0.000 1.342 367 W CA -1.434 56.004 57.345 0.156 0.000 1.218 367 W CB 1.058 30.612 29.460 0.158 0.000 1.205 367 W HN 0.391 nan 8.180 nan 0.000 0.551 368 P HA -0.025 nan 4.420 nan 0.000 0.264 368 P C 1.291 178.347 177.300 -0.406 0.000 1.259 368 P CA 0.877 63.274 63.100 -1.171 0.000 0.841 368 P CB 0.514 31.259 31.700 -1.593 0.000 1.232 369 S N -1.078 114.537 115.700 -0.142 0.000 2.428 369 S HA -0.058 4.412 4.470 -0.000 0.000 0.230 369 S C 0.865 175.468 174.600 0.005 0.000 1.014 369 S CA 0.286 58.466 58.200 -0.034 0.000 0.957 369 S CB -0.478 62.713 63.200 -0.014 0.000 0.784 369 S HN 0.229 nan 8.310 nan 0.000 0.499 370 E N -0.035 120.180 120.200 0.024 0.000 2.207 370 E HA 0.543 4.892 4.350 -0.000 0.000 0.270 370 E C -1.585 175.101 176.600 0.143 0.000 0.927 370 E CA -1.149 55.243 56.400 -0.013 0.000 0.799 370 E CB 1.341 31.078 29.700 0.061 0.000 1.172 370 E HN 0.536 nan 8.360 nan 0.000 0.404 371 Y N 0.660 121.064 120.300 0.174 0.000 2.521 371 Y HA 0.370 4.920 4.550 -0.000 0.000 0.332 371 Y C -1.490 174.563 175.900 0.255 0.000 1.121 371 Y CA -1.251 57.006 58.100 0.261 0.000 1.037 371 Y CB 0.329 38.919 38.460 0.216 0.000 1.330 371 Y HN 0.371 nan 8.280 nan 0.000 0.452 372 L N 2.667 124.186 121.223 0.495 0.000 2.490 372 L HA 0.171 4.510 4.340 -0.000 0.000 0.274 372 L C 0.837 177.935 176.870 0.380 0.000 1.201 372 L CA 0.722 55.811 54.840 0.415 0.000 0.869 372 L CB 0.869 43.186 42.059 0.430 0.000 1.123 372 L HN 1.067 nan 8.230 nan 0.000 0.484 373 T N -0.302 114.433 114.554 0.301 0.000 3.085 373 T HA 0.162 4.511 4.350 -0.000 0.000 0.241 373 T C 0.262 175.060 174.700 0.164 0.000 0.988 373 T CA 0.654 62.890 62.100 0.228 0.000 1.117 373 T CB 0.377 69.345 68.868 0.167 0.000 0.978 373 T HN 0.824 nan 8.240 nan 0.000 0.454 374 S N 0.140 115.945 115.700 0.175 0.000 2.694 374 S HA 0.673 5.143 4.470 -0.000 0.000 0.273 374 S C -1.712 172.985 174.600 0.162 0.000 1.180 374 S CA -1.053 57.229 58.200 0.136 0.000 0.864 374 S CB 0.915 64.155 63.200 0.068 0.000 1.198 374 S HN 0.472 nan 8.310 nan 0.000 0.499 375 I N -1.618 119.021 120.570 0.114 0.000 3.191 375 I HA 0.939 5.108 4.170 -0.000 0.000 0.313 375 I C -1.207 174.868 176.117 -0.069 0.000 1.193 375 I CA -0.987 60.333 61.300 0.033 0.000 0.968 375 I CB 2.144 40.212 38.000 0.114 0.000 1.262 375 I HN 0.977 nan 8.210 nan 0.000 0.456 376 S N 0.779 116.333 115.700 -0.243 0.000 2.552 376 S HA 0.968 5.438 4.470 -0.000 0.000 0.272 376 S C -0.502 173.599 174.600 -0.831 0.000 1.150 376 S CA -0.234 57.571 58.200 -0.659 0.000 0.849 376 S CB 1.449 64.368 63.200 -0.469 0.000 1.113 376 S HN 1.486 nan 8.310 nan 0.000 0.458 377 G N 0.528 108.381 108.800 -1.579 0.000 2.578 377 G HA2 0.778 4.738 3.960 -0.000 0.000 0.302 377 G HA3 0.778 4.738 3.960 -0.000 0.000 0.302 377 G C -1.122 173.394 174.900 -0.640 0.000 1.243 377 G CA 0.056 44.661 45.100 -0.824 0.000 0.843 377 G HN 1.437 nan 8.290 nan 0.000 0.486 378 T N -2.097 112.418 114.554 -0.066 0.000 2.896 378 T HA 0.727 5.077 4.350 -0.000 0.000 0.297 378 T C -1.355 173.572 174.700 0.378 0.000 1.108 378 T CA -0.680 61.466 62.100 0.078 0.000 1.004 378 T CB 1.913 70.776 68.868 -0.009 0.000 1.159 378 T HN 1.602 nan 8.240 nan 0.000 0.499 379 Y N -1.133 119.283 120.300 0.192 0.000 2.307 379 Y HA 0.799 5.349 4.550 -0.001 0.000 0.323 379 Y C -0.147 175.836 175.900 0.138 0.000 1.100 379 Y CA -1.025 57.185 58.100 0.184 0.000 1.140 379 Y CB 1.093 39.684 38.460 0.218 0.000 1.159 379 Y HN 1.092 nan 8.280 nan 0.000 0.436 380 G N 2.332 111.283 108.800 0.252 0.000 3.085 380 G HA2 0.425 4.385 3.960 -0.000 0.000 0.264 380 G HA3 0.425 4.385 3.960 -0.000 0.000 0.264 380 G C -1.530 173.487 174.900 0.194 0.000 1.206 380 G CA -1.289 43.906 45.100 0.158 0.000 0.809 380 G HN 0.547 nan 8.290 nan 0.000 0.592 381 Q N -0.029 119.860 119.800 0.148 0.000 2.279 381 Q HA 0.436 4.776 4.340 -0.000 0.000 0.256 381 Q C -1.688 174.425 176.000 0.188 0.000 0.937 381 Q CA -0.250 55.650 55.803 0.161 0.000 0.933 381 Q CB 1.924 30.723 28.738 0.103 0.000 1.189 381 Q HN 0.481 nan 8.270 nan 0.000 0.417 382 Y N 2.252 122.604 120.300 0.086 0.000 2.391 382 Y HA 0.410 4.960 4.550 -0.001 0.000 0.341 382 Y C -1.261 174.707 175.900 0.112 0.000 0.965 382 Y CA -0.901 57.219 58.100 0.033 0.000 1.067 382 Y CB 1.384 39.779 38.460 -0.108 0.000 1.199 382 Y HN 0.423 nan 8.280 nan 0.000 0.450 383 K N 6.172 126.302 120.400 -0.451 0.000 2.376 383 K HA 0.337 4.657 4.320 -0.000 0.000 0.257 383 K C -1.447 175.000 176.600 -0.255 0.000 0.939 383 K CA -0.470 55.721 56.287 -0.159 0.000 0.809 383 K CB 1.107 33.571 32.500 -0.060 0.000 1.121 383 K HN 0.705 nan 8.250 nan 0.000 0.425 384 F N 3.852 123.765 119.950 -0.061 0.000 2.282 384 F HA 0.304 4.830 4.527 -0.001 0.000 0.255 384 F C 1.544 177.407 175.800 0.105 0.000 0.959 384 F CA 0.727 58.743 58.000 0.027 0.000 1.170 384 F CB 0.209 39.340 39.000 0.219 0.000 1.376 384 F HN 0.559 nan 8.300 nan 0.000 0.709 385 K N -0.683 119.866 120.400 0.247 0.000 2.367 385 K HA 0.208 4.528 4.320 -0.000 0.000 0.198 385 K C -0.529 176.170 176.600 0.165 0.000 1.132 385 K CA 0.535 56.876 56.287 0.089 0.000 0.941 385 K CB 0.269 32.880 32.500 0.186 0.000 1.052 385 K HN 0.261 nan 8.250 nan 0.000 0.507 386 D N -0.679 119.926 120.400 0.340 0.000 2.758 386 D HA 0.279 4.918 4.640 -0.000 0.000 0.262 386 D C -1.407 174.990 176.300 0.163 0.000 1.113 386 D CA -0.572 53.510 54.000 0.138 0.000 1.114 386 D CB 1.934 42.700 40.800 -0.057 0.000 1.363 386 D HN -0.217 nan 8.370 nan 0.000 0.617 387 V N 0.927 120.789 119.914 -0.086 0.000 2.398 387 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 387 V C -1.100 174.890 176.094 -0.174 0.000 1.026 387 V CA -0.521 61.785 62.300 0.010 0.000 0.868 387 V CB 0.630 32.449 31.823 -0.006 0.000 0.982 387 V HN 0.329 nan 8.190 nan 0.000 0.443 388 F N 1.330 121.344 119.950 0.106 0.000 2.493 388 F HA 0.410 4.937 4.527 -0.000 0.000 0.329 388 F C 0.798 176.664 175.800 0.110 0.000 1.126 388 F CA -0.868 57.196 58.000 0.106 0.000 0.937 388 F CB 1.766 40.813 39.000 0.078 0.000 1.146 388 F HN 0.378 nan 8.300 nan 0.000 0.442 389 T N 1.088 115.782 114.554 0.233 0.000 2.961 389 T HA 0.344 4.694 4.350 -0.000 0.000 0.270 389 T C 0.395 175.236 174.700 0.234 0.000 0.926 389 T CA -0.312 61.924 62.100 0.227 0.000 1.112 389 T CB -0.704 68.273 68.868 0.181 0.000 0.926 389 T HN 0.716 nan 8.240 nan 0.000 0.612 390 T N -0.275 114.421 114.554 0.236 0.000 2.910 390 T HA 0.639 4.989 4.350 -0.000 0.000 0.287 390 T C 0.045 174.883 174.700 0.230 0.000 1.050 390 T CA -1.267 60.946 62.100 0.189 0.000 1.011 390 T CB 1.026 69.952 68.868 0.096 0.000 1.195 390 T HN 0.215 nan 8.240 nan 0.000 0.540 391 I N 3.184 123.884 120.570 0.217 0.000 2.662 391 I HA 0.079 4.249 4.170 -0.000 0.000 0.285 391 I C 2.014 178.260 176.117 0.215 0.000 1.161 391 I CA 0.355 61.828 61.300 0.288 0.000 1.415 391 I CB 0.356 38.525 38.000 0.282 0.000 1.385 391 I HN 1.050 nan 8.210 nan 0.000 0.552 392 T N 2.640 117.333 114.554 0.232 0.000 2.755 392 T HA 0.022 4.371 4.350 -0.000 0.000 0.251 392 T C 0.922 175.702 174.700 0.133 0.000 1.044 392 T CA 0.513 62.707 62.100 0.157 0.000 1.154 392 T CB -0.043 68.916 68.868 0.152 0.000 0.866 392 T HN 0.623 nan 8.240 nan 0.000 0.416 393 S N 0.388 116.163 115.700 0.124 0.000 2.806 393 S HA 0.804 5.274 4.470 -0.000 0.000 0.315 393 S C -1.352 173.314 174.600 0.111 0.000 1.127 393 S CA -0.902 57.368 58.200 0.117 0.000 0.918 393 S CB 1.739 64.982 63.200 0.071 0.000 1.240 393 S HN 0.377 nan 8.310 nan 0.000 0.552 394 L N 0.117 121.416 121.223 0.128 0.000 2.592 394 L HA 0.723 5.063 4.340 -0.000 0.000 0.258 394 L C -1.150 175.802 176.870 0.137 0.000 0.926 394 L CA 0.141 55.036 54.840 0.091 0.000 0.885 394 L CB 1.903 44.066 42.059 0.173 0.000 1.380 394 L HN 0.917 nan 8.230 nan 0.000 0.415 395 S N 2.525 118.192 115.700 -0.054 0.000 2.549 395 S HA 0.824 5.294 4.470 -0.000 0.000 0.280 395 S C -1.551 172.999 174.600 -0.084 0.000 1.109 395 S CA -0.287 57.964 58.200 0.084 0.000 0.905 395 S CB 1.226 64.459 63.200 0.054 0.000 1.081 395 S HN 0.297 nan 8.310 nan 0.000 0.477 396 F N 1.604 121.728 119.950 0.289 0.000 2.427 396 F HA 0.404 4.931 4.527 -0.000 0.000 0.348 396 F C 0.698 176.685 175.800 0.312 0.000 1.125 396 F CA -0.604 57.595 58.000 0.331 0.000 0.989 396 F CB 1.586 40.814 39.000 0.379 0.000 1.165 396 F HN 0.283 nan 8.300 nan 0.000 0.442 397 T N 1.646 116.411 114.554 0.353 0.000 2.875 397 T HA 0.530 4.879 4.350 -0.000 0.000 0.284 397 T C 0.432 175.306 174.700 0.289 0.000 0.995 397 T CA -0.614 61.636 62.100 0.250 0.000 1.060 397 T CB 1.368 70.310 68.868 0.124 0.000 0.967 397 T HN 0.710 nan 8.240 nan 0.000 0.476 398 T N -0.536 114.159 114.554 0.234 0.000 2.819 398 T HA 0.317 4.667 4.350 -0.000 0.000 0.271 398 T C 1.326 176.025 174.700 -0.001 0.000 0.986 398 T CA -0.781 61.412 62.100 0.155 0.000 0.989 398 T CB 0.665 69.653 68.868 0.199 0.000 1.396 398 T HN 0.449 nan 8.240 nan 0.000 0.597 399 N N 0.116 118.687 118.700 -0.216 0.000 2.494 399 N HA 0.018 4.758 4.740 -0.000 0.000 0.182 399 N C 1.423 176.840 175.510 -0.154 0.000 1.076 399 N CA 0.678 53.569 53.050 -0.266 0.000 0.908 399 N CB -0.460 37.596 38.487 -0.718 0.000 0.967 399 N HN 0.646 nan 8.380 nan 0.000 0.449 400 L N -1.390 119.765 121.223 -0.113 0.000 2.577 400 L HA 0.523 4.862 4.340 -0.000 0.000 0.225 400 L C 0.747 177.580 176.870 -0.063 0.000 1.053 400 L CA 0.211 55.011 54.840 -0.067 0.000 0.866 400 L CB 0.205 42.237 42.059 -0.045 0.000 1.132 400 L HN 0.215 nan 8.230 nan 0.000 0.486 401 A N -0.754 122.024 122.820 -0.070 0.000 2.599 401 A HA 0.683 5.002 4.320 -0.000 0.000 0.290 401 A C -0.940 176.526 177.584 -0.197 0.000 1.101 401 A CA -0.336 51.588 52.037 -0.189 0.000 0.674 401 A CB 1.244 20.027 19.000 -0.361 0.000 1.277 401 A HN -0.109 nan 8.150 nan 0.000 0.419 402 T N 0.479 114.868 114.554 -0.274 0.000 2.925 402 T HA 0.672 5.021 4.350 -0.000 0.000 0.285 402 T C -1.557 172.960 174.700 -0.305 0.000 1.021 402 T CA 0.213 62.236 62.100 -0.128 0.000 1.042 402 T CB 0.578 69.413 68.868 -0.055 0.000 1.037 402 T HN 0.371 nan 8.240 nan 0.000 0.481 403 Y N 0.566 120.988 120.300 0.202 0.000 2.346 403 Y HA 0.624 5.174 4.550 -0.001 0.000 0.332 403 Y C 0.703 176.777 175.900 0.290 0.000 0.985 403 Y CA -0.258 57.980 58.100 0.231 0.000 1.112 403 Y CB 2.039 40.668 38.460 0.281 0.000 1.170 403 Y HN 1.097 nan 8.280 nan 0.000 0.447 404 G N 2.932 111.800 108.800 0.112 0.000 2.280 404 G HA2 0.070 4.030 3.960 -0.000 0.000 0.277 404 G HA3 0.070 4.030 3.960 -0.000 0.000 0.277 404 G C -2.896 171.855 174.900 -0.249 0.000 1.288 404 G CA -1.122 43.814 45.100 -0.273 0.000 1.075 404 G HN 0.462 nan 8.290 nan 0.000 0.480 405 P HA 0.699 nan 4.420 nan 0.000 0.293 405 P C -1.051 176.007 177.300 -0.403 0.000 1.298 405 P CA -0.215 62.797 63.100 -0.147 0.000 0.757 405 P CB 0.313 31.977 31.700 -0.059 0.000 1.262 406 F N -1.680 118.321 119.950 0.085 0.000 2.617 406 F HA 0.498 5.025 4.527 -0.001 0.000 0.325 406 F C 0.954 176.793 175.800 0.065 0.000 1.179 406 F CA 0.572 58.618 58.000 0.078 0.000 0.965 406 F CB 1.787 40.851 39.000 0.107 0.000 1.232 406 F HN 0.753 nan 8.300 nan 0.000 0.461 407 G N 3.469 112.392 108.800 0.205 0.000 2.662 407 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.236 407 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.236 407 G C -1.104 173.849 174.900 0.090 0.000 1.212 407 G CA -0.769 44.420 45.100 0.147 0.000 0.968 407 G HN 0.535 nan 8.290 nan 0.000 0.576 408 K N 0.174 120.628 120.400 0.089 0.000 2.535 408 K HA 0.682 5.001 4.320 -0.000 0.000 0.251 408 K C -0.019 176.610 176.600 0.048 0.000 0.942 408 K CA -0.220 56.101 56.287 0.056 0.000 0.798 408 K CB 2.362 34.899 32.500 0.062 0.000 1.267 408 K HN 1.236 nan 8.250 nan 0.000 0.434 409 A N 1.723 124.552 122.820 0.014 0.000 2.498 409 A HA 0.326 4.646 4.320 -0.000 0.000 0.239 409 A C 0.446 178.033 177.584 0.005 0.000 1.068 409 A CA 0.170 52.204 52.037 -0.006 0.000 0.766 409 A CB 0.049 19.027 19.000 -0.036 0.000 1.003 409 A HN 0.794 nan 8.150 nan 0.000 0.497 410 S N 1.291 116.990 115.700 -0.001 0.000 2.694 410 S HA 0.750 5.220 4.470 -0.000 0.000 0.286 410 S C 1.311 175.891 174.600 -0.034 0.000 1.080 410 S CA -0.035 58.166 58.200 0.002 0.000 0.953 410 S CB 0.657 63.876 63.200 0.031 0.000 1.313 410 S HN 1.526 nan 8.310 nan 0.000 0.555 411 A N 1.002 123.797 122.820 -0.042 0.000 1.826 411 A HA 0.237 4.556 4.320 -0.000 0.000 0.214 411 A C 1.296 178.815 177.584 -0.108 0.000 1.212 411 A CA 1.252 53.251 52.037 -0.063 0.000 0.605 411 A CB -1.677 17.291 19.000 -0.053 0.000 0.861 411 A HN 0.763 nan 8.150 nan 0.000 0.447 412 T N 1.806 116.252 114.554 -0.180 0.000 2.834 412 T HA 0.402 4.752 4.350 -0.000 0.000 0.298 412 T C 0.036 174.592 174.700 -0.240 0.000 0.966 412 T CA 0.575 62.508 62.100 -0.279 0.000 1.141 412 T CB 0.407 68.917 68.868 -0.597 0.000 0.905 412 T HN 0.508 nan 8.240 nan 0.000 0.535 413 S N 3.649 119.247 115.700 -0.170 0.000 2.667 413 S HA 0.557 5.026 4.470 -0.000 0.000 0.304 413 S C -0.193 174.304 174.600 -0.172 0.000 1.135 413 S CA -1.187 56.895 58.200 -0.197 0.000 1.125 413 S CB -0.124 62.957 63.200 -0.198 0.000 0.996 413 S HN 0.579 nan 8.310 nan 0.000 0.474 414 F N 2.353 122.208 119.950 -0.158 0.000 2.459 414 F HA 0.761 5.288 4.527 -0.000 0.000 0.346 414 F C 0.189 175.728 175.800 -0.435 0.000 1.128 414 F CA -0.351 57.435 58.000 -0.356 0.000 1.268 414 F CB 0.474 39.075 39.000 -0.665 0.000 1.161 414 F HN 0.721 nan 8.300 nan 0.000 0.583 415 S N 2.709 118.219 115.700 -0.318 0.000 2.625 415 S HA 0.789 5.259 4.470 -0.000 0.000 0.271 415 S C -1.266 173.222 174.600 -0.186 0.000 1.161 415 S CA -1.120 56.902 58.200 -0.298 0.000 0.820 415 S CB 1.464 64.534 63.200 -0.217 0.000 1.137 415 S HN 0.757 nan 8.310 nan 0.000 0.470 416 I N 1.605 122.116 120.570 -0.098 0.000 2.439 416 I HA 0.395 4.564 4.170 -0.000 0.000 0.283 416 I C -2.484 173.633 176.117 -0.001 0.000 1.023 416 I CA -1.979 59.338 61.300 0.028 0.000 1.100 416 I CB 2.108 40.181 38.000 0.122 0.000 1.238 416 I HN 0.478 nan 8.210 nan 0.000 0.445 417 P HA 0.312 nan 4.420 nan 0.000 0.231 417 P C -0.504 176.796 177.300 -0.001 0.000 1.811 417 P CA 0.166 63.271 63.100 0.008 0.000 1.051 417 P CB 0.513 32.254 31.700 0.068 0.000 1.951 418 I N 2.350 122.844 120.570 -0.127 0.000 2.603 418 I HA 0.426 4.596 4.170 -0.000 0.000 0.300 418 I C -0.523 175.388 176.117 -0.343 0.000 1.017 418 I CA -0.823 60.425 61.300 -0.086 0.000 1.098 418 I CB 1.895 39.900 38.000 0.008 0.000 1.279 418 I HN 0.227 nan 8.210 nan 0.000 0.437 419 H N 4.360 123.474 119.070 0.073 0.000 2.977 419 H HA 0.248 4.804 4.556 -0.001 0.000 0.350 419 H C -0.259 175.113 175.328 0.074 0.000 1.238 419 H CA -0.701 55.392 56.048 0.075 0.000 1.124 419 H CB 1.469 31.267 29.762 0.060 0.000 1.866 419 H HN 0.721 nan 8.280 nan 0.000 0.550 420 N N 1.420 120.252 118.700 0.219 0.000 2.721 420 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 420 N C -1.002 174.571 175.510 0.105 0.000 1.072 420 N CA 0.850 53.986 53.050 0.143 0.000 0.710 420 N CB -0.952 37.600 38.487 0.109 0.000 0.993 420 N HN 0.776 nan 8.380 nan 0.000 0.547 421 N N -0.466 118.304 118.700 0.117 0.000 2.321 421 N HA 0.549 5.289 4.740 -0.000 0.000 0.290 421 N C -0.340 175.233 175.510 0.104 0.000 1.212 421 N CA -0.813 52.288 53.050 0.086 0.000 0.767 421 N CB 1.136 39.672 38.487 0.083 0.000 1.494 421 N HN 0.282 nan 8.380 nan 0.000 0.479 422 M N -0.390 119.239 119.600 0.050 0.000 2.464 422 M HA 0.487 4.967 4.480 -0.000 0.000 0.308 422 M C -1.342 175.015 176.300 0.095 0.000 1.127 422 M CA -0.987 54.364 55.300 0.084 0.000 0.913 422 M CB 1.911 34.443 32.600 -0.114 0.000 1.689 422 M HN 0.087 nan 8.290 nan 0.000 0.445 423 V N 3.665 123.660 119.914 0.136 0.000 2.488 423 V HA 0.147 4.267 4.120 -0.000 0.000 0.277 423 V C 1.033 177.155 176.094 0.047 0.000 1.046 423 V CA -0.255 62.071 62.300 0.043 0.000 0.986 423 V CB 1.064 32.873 31.823 -0.023 0.000 0.989 423 V HN 0.820 nan 8.190 nan 0.000 0.475 424 V N 1.759 121.682 119.914 0.014 0.000 3.427 424 V HA 0.814 4.933 4.120 -0.000 0.000 0.305 424 V C 0.608 176.703 176.094 0.001 0.000 1.412 424 V CA 0.565 62.875 62.300 0.017 0.000 1.086 424 V CB -0.177 31.645 31.823 -0.000 0.000 0.964 424 V HN 1.082 nan 8.190 nan 0.000 0.439 425 G N -0.370 108.400 108.800 -0.050 0.000 2.321 425 G HA2 0.492 4.451 3.960 -0.000 0.000 0.298 425 G HA3 0.492 4.451 3.960 -0.000 0.000 0.298 425 G C -1.752 173.010 174.900 -0.231 0.000 1.385 425 G CA -0.656 44.485 45.100 0.069 0.000 0.856 425 G HN 0.104 nan 8.290 nan 0.000 0.584 426 F N -0.168 119.849 119.950 0.110 0.000 2.620 426 F HA 0.878 5.405 4.527 -0.001 0.000 0.320 426 F C 0.388 176.004 175.800 -0.307 0.000 1.069 426 F CA -0.451 57.459 58.000 -0.149 0.000 0.953 426 F CB 2.731 41.739 39.000 0.013 0.000 1.322 426 F HN 0.952 nan 8.300 nan 0.000 0.479 427 H N -1.316 117.364 119.070 -0.649 0.000 3.014 427 H HA 0.903 5.459 4.556 -0.000 0.000 0.337 427 H C -0.493 174.003 175.328 -1.386 0.000 1.320 427 H CA -1.073 54.270 56.048 -1.174 0.000 1.128 427 H CB 1.689 30.936 29.762 -0.858 0.000 1.862 427 H HN 0.903 nan 8.280 nan 0.000 0.536 428 G N -0.033 107.855 108.800 -1.519 0.000 2.404 428 G HA2 0.377 4.337 3.960 -0.000 0.000 0.253 428 G HA3 0.377 4.337 3.960 -0.000 0.000 0.253 428 G C -1.670 172.796 174.900 -0.724 0.000 1.253 428 G CA -1.193 43.346 45.100 -0.934 0.000 0.917 428 G HN 0.681 nan 8.290 nan 0.000 0.480 429 R N -0.538 119.916 120.500 -0.077 0.000 2.621 429 R HA 0.763 5.103 4.340 -0.000 0.000 0.284 429 R C -0.791 175.791 176.300 0.470 0.000 0.998 429 R CA -0.222 56.003 56.100 0.208 0.000 0.895 429 R CB 2.261 32.612 30.300 0.085 0.000 1.195 429 R HN 1.164 nan 8.270 nan 0.000 0.450 430 A N 0.884 123.975 122.820 0.451 0.000 2.549 430 A HA 0.815 5.135 4.320 -0.000 0.000 0.297 430 A C -0.550 177.133 177.584 0.165 0.000 1.061 430 A CA -0.247 51.951 52.037 0.268 0.000 0.690 430 A CB 1.988 21.082 19.000 0.157 0.000 1.287 430 A HN 0.800 nan 8.150 nan 0.000 0.402 431 G N -0.328 108.538 108.800 0.110 0.000 2.710 431 G HA2 0.409 4.369 3.960 -0.000 0.000 0.198 431 G HA3 0.409 4.369 3.960 -0.000 0.000 0.198 431 G C -0.149 174.723 174.900 -0.048 0.000 1.797 431 G CA 0.615 45.757 45.100 0.070 0.000 0.759 431 G HN 0.476 nan 8.290 nan 0.000 0.808 432 D N -0.465 119.893 120.400 -0.071 0.000 2.305 432 D HA 0.220 4.859 4.640 -0.000 0.000 0.206 432 D C -0.234 175.620 176.300 -0.742 0.000 0.974 432 D CA 0.695 54.450 54.000 -0.409 0.000 0.871 432 D CB 0.329 40.869 40.800 -0.433 0.000 0.947 432 D HN 0.270 nan 8.370 nan 0.000 0.516 433 Y N -0.694 119.509 120.300 -0.162 0.000 2.634 433 Y HA 0.364 4.914 4.550 -0.001 0.000 0.340 433 Y C -0.478 175.395 175.900 -0.044 0.000 1.058 433 Y CA -1.487 56.508 58.100 -0.176 0.000 1.081 433 Y CB 1.388 39.679 38.460 -0.282 0.000 1.295 433 Y HN -0.316 nan 8.280 nan 0.000 0.487 434 L N 2.358 123.666 121.223 0.141 0.000 2.454 434 L HA 0.219 4.559 4.340 -0.000 0.000 0.284 434 L C -0.012 176.977 176.870 0.199 0.000 1.139 434 L CA 0.193 55.141 54.840 0.179 0.000 0.911 434 L CB -0.556 41.605 42.059 0.171 0.000 1.262 434 L HN 0.625 nan 8.230 nan 0.000 0.453 435 D N 3.150 123.675 120.400 0.208 0.000 2.097 435 D HA 0.102 4.742 4.640 -0.000 0.000 0.197 435 D C 0.385 176.748 176.300 0.106 0.000 0.984 435 D CA 1.697 55.798 54.000 0.169 0.000 0.826 435 D CB 0.126 41.023 40.800 0.162 0.000 0.973 435 D HN 0.626 nan 8.370 nan 0.000 0.460 436 A N -0.464 122.418 122.820 0.104 0.000 2.549 436 A HA 0.701 5.020 4.320 -0.000 0.000 0.297 436 A C -1.464 176.131 177.584 0.018 0.000 1.061 436 A CA -0.570 51.459 52.037 -0.014 0.000 0.690 436 A CB 1.363 20.294 19.000 -0.114 0.000 1.287 436 A HN 0.128 nan 8.150 nan 0.000 0.402 437 I N 0.791 121.328 120.570 -0.056 0.000 2.722 437 I HA 0.768 4.938 4.170 -0.000 0.000 0.295 437 I C -0.037 175.947 176.117 -0.222 0.000 1.161 437 I CA -0.200 61.069 61.300 -0.051 0.000 1.032 437 I CB 2.313 40.467 38.000 0.256 0.000 1.244 437 I HN 1.012 nan 8.210 nan 0.000 0.421 438 G N 6.116 114.591 108.800 -0.542 0.000 2.727 438 G HA2 0.712 4.671 3.960 -0.000 0.000 0.289 438 G HA3 0.712 4.671 3.960 -0.000 0.000 0.289 438 G C -1.568 172.839 174.900 -0.821 0.000 1.418 438 G CA -0.751 43.883 45.100 -0.777 0.000 0.818 438 G HN 0.793 nan 8.290 nan 0.000 0.486 439 I N -3.126 117.096 120.570 -0.582 0.000 3.108 439 I HA 0.811 4.980 4.170 -0.000 0.000 0.312 439 I C -1.439 174.466 176.117 -0.354 0.000 1.095 439 I CA -1.452 59.564 61.300 -0.474 0.000 1.000 439 I CB 2.575 40.427 38.000 -0.246 0.000 1.229 439 I HN 0.333 nan 8.210 nan 0.000 0.454 440 F N 2.947 122.826 119.950 -0.118 0.000 2.467 440 F HA 0.683 5.209 4.527 -0.001 0.000 0.336 440 F C 0.025 175.771 175.800 -0.089 0.000 1.123 440 F CA -0.954 57.010 58.000 -0.059 0.000 0.964 440 F CB 2.188 41.152 39.000 -0.060 0.000 1.136 440 F HN 0.428 nan 8.300 nan 0.000 0.447 441 V N 0.440 120.443 119.914 0.147 0.000 3.074 441 V HA 0.749 4.868 4.120 -0.000 0.000 0.314 441 V C -1.018 175.109 176.094 0.055 0.000 1.117 441 V CA -0.891 61.455 62.300 0.076 0.000 1.014 441 V CB 2.381 34.243 31.823 0.065 0.000 1.057 441 V HN 0.763 nan 8.190 nan 0.000 0.438 442 K N 1.006 121.426 120.400 0.033 0.000 2.522 442 K HA 0.615 4.935 4.320 -0.000 0.000 0.275 442 K C -3.087 173.519 176.600 0.010 0.000 1.006 442 K CA -1.869 54.424 56.287 0.010 0.000 0.890 442 K CB 2.587 35.082 32.500 -0.007 0.000 1.475 442 K HN 0.492 nan 8.250 nan 0.000 0.441 443 P HA 0.284 nan 4.420 nan 0.000 0.271 443 P C -1.171 176.113 177.300 -0.026 0.000 1.218 443 P CA 0.289 63.390 63.100 0.002 0.000 0.780 443 P CB 0.519 32.219 31.700 -0.000 0.000 0.901 444 D N 0.000 120.390 120.400 -0.016 0.000 6.856 444 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 444 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 444 D CB 0.000 40.721 40.800 -0.131 0.000 0.688 444 D HN 0.000 nan 8.370 nan 0.000 0.683