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 2fzw_1_B DATA FIRST_RESID 1 DATA SEQUENCE ANEVIKCKAA VAWEAGKPLS IEEIEVAPPK AHEVRIKIIA TAVCHTDAYT DATA SEQUENCE LSGADPEGCF PVILGHLGAG IVESVGEGVT KLKAGDTVIP LYIPQCGECK DATA SEQUENCE FCLNPKTNLC QKIRVTQGKG LMPDGTSRFT CKGKTILHYM GTSTFSEYTV DATA SEQUENCE VADISVAKID PLAPLDKVCL LGCGISTGYG AAVNTAKLEP GSVCAVFGLG DATA SEQUENCE GVGLAVIMGC KVAGASRIIG VDINKDKFAR AKEFGATECI NPQDFSKPIQ DATA SEQUENCE EVLIEMTDGG VDYSFECIGN VKVMRAALEA CHKGWGVSVV VGVAASGEEI DATA SEQUENCE ATRPFQLVTG RTWKGTAFGG WKSVESVPKL VSEYMSKKIK VDEFVTHNLS DATA SEQUENCE FDEINKAFEL MHSGKSIRTV VKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 N N 2.028 120.715 118.700 -0.022 0.000 2.430 2 N HA 0.340 5.080 4.740 0.000 0.000 0.265 2 N C -0.571 174.920 175.510 -0.031 0.000 1.100 2 N CA 0.015 53.048 53.050 -0.028 0.000 0.961 2 N CB 0.851 39.321 38.487 -0.027 0.000 1.075 2 N HN 0.570 nan 8.380 nan 0.000 0.478 3 E N 0.522 120.699 120.200 -0.039 0.000 2.254 3 E HA 0.335 4.685 4.350 0.000 0.000 0.258 3 E C 0.056 176.627 176.600 -0.048 0.000 1.033 3 E CA -0.903 55.475 56.400 -0.037 0.000 0.893 3 E CB 1.515 31.194 29.700 -0.035 0.000 1.204 3 E HN 0.092 nan 8.360 nan 0.000 0.425 4 V N 1.734 121.626 119.914 -0.035 0.000 2.655 4 V HA 0.062 4.182 4.120 0.000 0.000 0.300 4 V C 0.567 176.627 176.094 -0.056 0.000 1.044 4 V CA 0.310 62.590 62.300 -0.033 0.000 1.095 4 V CB 0.142 31.959 31.823 -0.010 0.000 0.952 4 V HN 0.407 nan 8.190 nan 0.000 0.485 5 I N 5.135 125.659 120.570 -0.077 0.000 2.377 5 I HA 0.384 4.554 4.170 0.000 0.000 0.293 5 I C 0.097 176.186 176.117 -0.047 0.000 0.987 5 I CA -0.585 60.635 61.300 -0.133 0.000 1.185 5 I CB 1.436 39.238 38.000 -0.331 0.000 1.341 5 I HN 0.530 nan 8.210 nan 0.000 0.455 6 K N 6.331 126.715 120.400 -0.027 0.000 2.263 6 K HA 0.529 4.849 4.320 0.000 0.000 0.272 6 K C -0.776 175.861 176.600 0.062 0.000 1.033 6 K CA -0.483 55.822 56.287 0.031 0.000 0.884 6 K CB 1.273 33.791 32.500 0.031 0.000 1.107 6 K HN 0.763 nan 8.250 nan 0.000 0.460 7 C N 0.061 119.428 119.300 0.112 0.000 3.311 7 C HA 0.561 5.021 4.460 0.000 0.000 0.366 7 C C -1.095 173.991 174.990 0.160 0.000 1.694 7 C CA -1.258 57.862 59.018 0.170 0.000 1.244 7 C CB 0.928 28.851 27.740 0.305 0.000 2.038 7 C HN 0.679 nan 8.230 nan 0.000 0.436 8 K N 0.632 121.146 120.400 0.189 0.000 2.118 8 K HA 0.817 5.137 4.320 0.000 0.000 0.254 8 K C -0.460 176.305 176.600 0.276 0.000 0.961 8 K CA 0.048 56.461 56.287 0.209 0.000 0.876 8 K CB 1.925 34.577 32.500 0.254 0.000 1.077 8 K HN 1.107 nan 8.250 nan 0.000 0.440 9 A N 0.670 123.624 122.820 0.223 0.000 2.594 9 A HA 0.680 5.000 4.320 0.000 0.000 0.295 9 A C -1.638 175.983 177.584 0.062 0.000 1.071 9 A CA -0.822 51.355 52.037 0.233 0.000 0.685 9 A CB 1.615 20.607 19.000 -0.015 0.000 1.285 9 A HN 0.662 nan 8.150 nan 0.000 0.405 10 A N 1.183 124.055 122.820 0.086 0.000 2.316 10 A HA 0.573 4.894 4.320 0.000 0.000 0.311 10 A C -0.253 177.266 177.584 -0.108 0.000 1.339 10 A CA -0.237 51.720 52.037 -0.133 0.000 0.960 10 A CB -0.440 18.452 19.000 -0.180 0.000 1.152 10 A HN 1.188 nan 8.150 nan 0.000 0.547 11 V N 2.148 121.914 119.914 -0.247 0.000 2.509 11 V HA 0.533 4.653 4.120 0.000 0.000 0.284 11 V C 0.754 176.614 176.094 -0.391 0.000 1.047 11 V CA -0.109 61.928 62.300 -0.438 0.000 0.952 11 V CB 1.500 32.807 31.823 -0.861 0.000 0.988 11 V HN 0.967 nan 8.190 nan 0.000 0.469 12 A N 4.017 126.676 122.820 -0.269 0.000 2.444 12 A HA 0.382 4.702 4.320 0.000 0.000 0.332 12 A C 0.252 177.848 177.584 0.019 0.000 1.430 12 A CA -0.486 51.522 52.037 -0.048 0.000 0.975 12 A CB -0.154 18.927 19.000 0.136 0.000 1.147 12 A HN 0.999 nan 8.150 nan 0.000 0.524 13 W N 1.400 122.729 121.300 0.049 0.000 2.436 13 W HA 0.097 4.757 4.660 -0.000 0.000 0.284 13 W C 1.169 177.670 176.519 -0.029 0.000 1.225 13 W CA 1.114 58.478 57.345 0.031 0.000 1.271 13 W CB 0.461 29.907 29.460 -0.023 0.000 1.114 13 W HN 0.710 nan 8.180 nan 0.000 0.559 14 E N -1.002 119.185 120.200 -0.022 0.000 2.407 14 E HA 0.486 4.836 4.350 0.000 0.000 0.279 14 E C -0.996 175.024 176.600 -0.967 0.000 1.012 14 E CA -0.843 55.260 56.400 -0.495 0.000 0.800 14 E CB 1.321 30.889 29.700 -0.219 0.000 1.276 14 E HN -0.161 nan 8.360 nan 0.000 0.452 15 A N 0.780 122.744 122.820 -1.425 0.000 2.483 15 A HA 0.482 4.802 4.320 0.000 0.000 0.238 15 A C 1.129 178.460 177.584 -0.421 0.000 1.070 15 A CA 0.931 52.389 52.037 -0.964 0.000 0.770 15 A CB -0.382 18.249 19.000 -0.614 0.000 1.008 15 A HN 1.284 nan 8.150 nan 0.000 0.497 16 G N 0.579 109.219 108.800 -0.266 0.000 2.162 16 G HA2 -0.204 3.756 3.960 0.000 0.000 0.260 16 G HA3 -0.204 3.756 3.960 0.000 0.000 0.260 16 G C 0.200 175.003 174.900 -0.161 0.000 0.976 16 G CA 0.842 45.834 45.100 -0.180 0.000 0.655 16 G HN 0.752 nan 8.290 nan 0.000 0.533 17 K N 0.178 120.472 120.400 -0.175 0.000 2.281 17 K HA 0.627 4.947 4.320 0.000 0.000 0.242 17 K C -2.424 174.102 176.600 -0.124 0.000 0.971 17 K CA -2.120 54.093 56.287 -0.124 0.000 0.834 17 K CB 1.268 33.713 32.500 -0.091 0.000 1.181 17 K HN -0.003 nan 8.250 nan 0.000 0.435 18 P HA 0.194 nan 4.420 nan 0.000 0.272 18 P C -0.224 177.026 177.300 -0.083 0.000 1.240 18 P CA -0.366 62.671 63.100 -0.106 0.000 0.791 18 P CB 0.448 32.108 31.700 -0.066 0.000 0.978 19 L N 0.394 121.557 121.223 -0.100 0.000 2.436 19 L HA 0.335 4.675 4.340 0.000 0.000 0.265 19 L C 0.782 177.606 176.870 -0.075 0.000 1.168 19 L CA 0.044 54.832 54.840 -0.086 0.000 0.815 19 L CB 0.681 42.690 42.059 -0.084 0.000 1.109 19 L HN 0.348 nan 8.230 nan 0.000 0.462 20 S N 2.723 118.382 115.700 -0.069 0.000 2.519 20 S HA 0.487 4.957 4.470 0.000 0.000 0.309 20 S C -0.375 174.170 174.600 -0.092 0.000 1.100 20 S CA -0.810 57.377 58.200 -0.021 0.000 1.059 20 S CB 0.736 64.038 63.200 0.170 0.000 1.008 20 S HN 0.329 nan 8.310 nan 0.000 0.478 21 I N 5.179 125.672 120.570 -0.127 0.000 2.436 21 I HA 0.335 4.505 4.170 0.000 0.000 0.289 21 I C 0.580 176.680 176.117 -0.029 0.000 1.083 21 I CA 0.275 61.476 61.300 -0.166 0.000 1.372 21 I CB -0.061 37.806 38.000 -0.221 0.000 1.408 21 I HN 0.664 nan 8.210 nan 0.000 0.516 22 E N 5.235 125.433 120.200 -0.002 0.000 2.359 22 E HA 0.384 4.734 4.350 0.000 0.000 0.266 22 E C -0.537 176.107 176.600 0.073 0.000 0.920 22 E CA -0.878 55.565 56.400 0.071 0.000 0.788 22 E CB 1.979 31.745 29.700 0.110 0.000 1.279 22 E HN 0.310 nan 8.360 nan 0.000 0.438 23 E N 1.815 122.071 120.200 0.093 0.000 2.194 23 E HA 0.309 4.659 4.350 0.000 0.000 0.284 23 E C 0.159 176.815 176.600 0.092 0.000 1.035 23 E CA -0.173 56.281 56.400 0.091 0.000 0.836 23 E CB 0.572 30.323 29.700 0.084 0.000 1.070 23 E HN 0.420 nan 8.360 nan 0.000 0.401 24 I N -1.005 119.617 120.570 0.087 0.000 3.294 24 I HA 0.596 4.766 4.170 0.000 0.000 0.311 24 I C -0.606 175.573 176.117 0.104 0.000 1.111 24 I CA -1.177 60.174 61.300 0.086 0.000 0.976 24 I CB 2.001 40.028 38.000 0.045 0.000 1.260 24 I HN -0.031 nan 8.210 nan 0.000 0.474 25 E N 1.569 121.842 120.200 0.121 0.000 2.210 25 E HA 0.605 4.955 4.350 0.000 0.000 0.266 25 E C -1.384 175.312 176.600 0.160 0.000 0.883 25 E CA -0.643 55.823 56.400 0.110 0.000 0.761 25 E CB 2.460 32.209 29.700 0.082 0.000 1.156 25 E HN 0.463 nan 8.360 nan 0.000 0.412 26 V N 2.264 122.256 119.914 0.130 0.000 2.378 26 V HA 0.641 4.761 4.120 0.000 0.000 0.288 26 V C 0.151 176.259 176.094 0.024 0.000 1.016 26 V CA -1.015 61.365 62.300 0.133 0.000 0.840 26 V CB 1.312 33.253 31.823 0.196 0.000 0.994 26 V HN 0.858 nan 8.190 nan 0.000 0.431 27 A N 8.423 131.236 122.820 -0.011 0.000 2.406 27 A HA 0.621 4.941 4.320 0.000 0.000 0.243 27 A C -1.991 175.571 177.584 -0.037 0.000 1.082 27 A CA -0.971 51.051 52.037 -0.025 0.000 0.786 27 A CB -0.099 18.883 19.000 -0.029 0.000 1.029 27 A HN 0.645 nan 8.150 nan 0.000 0.495 28 P HA 0.208 nan 4.420 nan 0.000 0.272 28 P C -2.730 174.550 177.300 -0.034 0.000 1.230 28 P CA -1.239 61.841 63.100 -0.033 0.000 0.788 28 P CB -0.192 31.490 31.700 -0.031 0.000 0.949 29 P HA 0.159 nan 4.420 nan 0.000 0.271 29 P C -0.102 177.175 177.300 -0.038 0.000 1.216 29 P CA 0.257 63.338 63.100 -0.032 0.000 0.771 29 P CB 0.950 32.638 31.700 -0.020 0.000 0.864 30 K N 1.637 122.013 120.400 -0.040 0.000 2.488 30 K HA 0.530 4.850 4.320 0.000 0.000 0.255 30 K C 0.478 177.047 176.600 -0.052 0.000 1.036 30 K CA -0.818 55.444 56.287 -0.041 0.000 0.990 30 K CB 0.280 32.759 32.500 -0.034 0.000 1.304 30 K HN 0.479 nan 8.250 nan 0.000 0.505 31 A N 1.489 124.273 122.820 -0.060 0.000 2.567 31 A HA -0.037 4.283 4.320 0.000 0.000 0.240 31 A C -0.189 177.365 177.584 -0.051 0.000 1.053 31 A CA 0.374 52.338 52.037 -0.121 0.000 0.755 31 A CB -0.529 18.421 19.000 -0.084 0.000 0.978 31 A HN 0.858 nan 8.150 nan 0.000 0.507 32 H N 0.001 119.057 119.070 -0.023 0.000 2.791 32 H HA -0.126 4.430 4.556 0.000 0.000 0.302 32 H C -0.033 175.276 175.328 -0.032 0.000 1.198 32 H CA 1.634 57.667 56.048 -0.025 0.000 1.145 32 H CB -1.450 28.297 29.762 -0.025 0.000 1.385 32 H HN 0.895 nan 8.280 nan 0.000 0.409 33 E N -0.401 119.816 120.200 0.028 0.000 2.336 33 E HA 0.698 5.048 4.350 0.000 0.000 0.267 33 E C -0.324 176.278 176.600 0.003 0.000 0.906 33 E CA -1.072 55.331 56.400 0.005 0.000 0.781 33 E CB 3.033 32.719 29.700 -0.024 0.000 1.261 33 E HN -0.033 nan 8.360 nan 0.000 0.436 34 V N 1.597 121.516 119.914 0.008 0.000 2.577 34 V HA 0.376 4.496 4.120 0.000 0.000 0.303 34 V C -0.566 175.548 176.094 0.035 0.000 1.042 34 V CA -0.778 61.534 62.300 0.020 0.000 0.872 34 V CB 1.879 33.717 31.823 0.025 0.000 0.998 34 V HN 0.537 nan 8.190 nan 0.000 0.423 35 R N 4.332 124.860 120.500 0.047 0.000 2.265 35 R HA 0.730 5.070 4.340 0.000 0.000 0.319 35 R C -1.186 175.185 176.300 0.119 0.000 1.006 35 R CA -0.326 55.825 56.100 0.086 0.000 0.880 35 R CB 0.840 31.185 30.300 0.076 0.000 1.077 35 R HN 0.714 nan 8.270 nan 0.000 0.454 36 I N 3.681 124.336 120.570 0.141 0.000 2.474 36 I HA 0.278 4.448 4.170 0.000 0.000 0.294 36 I C -0.280 175.886 176.117 0.083 0.000 1.005 36 I CA -0.905 60.458 61.300 0.105 0.000 1.113 36 I CB 2.060 40.095 38.000 0.059 0.000 1.289 36 I HN 0.471 nan 8.210 nan 0.000 0.436 37 K N 6.771 127.166 120.400 -0.010 0.000 2.285 37 K HA 0.367 4.687 4.320 0.000 0.000 0.286 37 K C -0.639 175.812 176.600 -0.249 0.000 1.072 37 K CA -0.570 55.517 56.287 -0.332 0.000 0.913 37 K CB 0.624 32.949 32.500 -0.291 0.000 1.067 37 K HN 0.441 nan 8.250 nan 0.000 0.479 38 I N 6.627 127.025 120.570 -0.287 0.000 2.416 38 I HA -0.021 4.149 4.170 0.000 0.000 0.288 38 I C 1.254 177.237 176.117 -0.224 0.000 1.051 38 I CA -0.080 61.104 61.300 -0.193 0.000 1.375 38 I CB 0.813 38.718 38.000 -0.160 0.000 1.407 38 I HN 0.734 nan 8.210 nan 0.000 0.516 39 I N 4.421 124.900 120.570 -0.151 0.000 2.927 39 I HA 0.208 4.378 4.170 0.000 0.000 0.268 39 I C 0.951 176.998 176.117 -0.118 0.000 1.153 39 I CA 0.585 61.805 61.300 -0.134 0.000 1.459 39 I CB -0.093 37.854 38.000 -0.088 0.000 1.149 39 I HN 0.593 nan 8.210 nan 0.000 0.443 40 A N -0.420 122.343 122.820 -0.094 0.000 2.549 40 A HA 0.691 5.011 4.320 0.000 0.000 0.297 40 A C -0.468 177.089 177.584 -0.044 0.000 1.061 40 A CA -0.250 51.745 52.037 -0.070 0.000 0.690 40 A CB 2.081 21.050 19.000 -0.051 0.000 1.287 40 A HN 0.058 nan 8.150 nan 0.000 0.402 41 T N -0.662 113.882 114.554 -0.017 0.000 2.787 41 T HA 0.867 5.217 4.350 0.000 0.000 0.297 41 T C -1.084 173.637 174.700 0.035 0.000 1.221 41 T CA 0.346 62.475 62.100 0.049 0.000 1.006 41 T CB 1.648 70.625 68.868 0.182 0.000 1.328 41 T HN 2.338 nan 8.240 nan 0.000 0.509 42 A N 0.814 123.675 122.820 0.069 0.000 2.606 42 A HA 0.793 5.113 4.320 0.000 0.000 0.293 42 A C -0.606 176.990 177.584 0.020 0.000 1.082 42 A CA -0.342 51.685 52.037 -0.017 0.000 0.685 42 A CB 1.114 20.076 19.000 -0.064 0.000 1.284 42 A HN 1.550 nan 8.150 nan 0.000 0.408 43 V N -1.657 118.170 119.914 -0.145 0.000 2.716 43 V HA 0.817 4.937 4.120 0.000 0.000 0.304 43 V C 0.115 176.101 176.094 -0.181 0.000 1.053 43 V CA -0.650 61.536 62.300 -0.190 0.000 0.984 43 V CB 0.766 32.109 31.823 -0.800 0.000 1.021 43 V HN 1.704 nan 8.190 nan 0.000 0.467 44 C N 3.189 122.457 119.300 -0.053 0.000 2.889 44 C HA 0.571 5.031 4.460 0.000 0.000 0.307 44 C C 1.581 176.654 174.990 0.138 0.000 1.251 44 C CA -0.374 58.646 59.018 0.005 0.000 1.593 44 C CB 1.335 29.118 27.740 0.072 0.000 2.104 44 C HN 1.054 nan 8.230 nan 0.000 0.476 45 H N 1.384 120.541 119.070 0.146 0.000 2.460 45 H HA -0.091 4.465 4.556 0.000 0.000 0.297 45 H C 1.946 177.435 175.328 0.268 0.000 1.103 45 H CA 2.318 58.475 56.048 0.182 0.000 1.292 45 H CB -0.177 29.654 29.762 0.114 0.000 1.376 45 H HN 0.787 nan 8.280 nan 0.000 0.531 46 T N 0.593 115.375 114.554 0.380 0.000 2.821 46 T HA -0.104 4.246 4.350 0.000 0.000 0.267 46 T C 1.553 176.513 174.700 0.433 0.000 1.046 46 T CA 1.183 63.486 62.100 0.339 0.000 1.139 46 T CB -0.061 68.887 68.868 0.134 0.000 0.871 46 T HN 0.438 nan 8.240 nan 0.000 0.454 47 D N 1.545 122.241 120.400 0.494 0.000 2.117 47 D HA -0.039 4.601 4.640 0.000 0.000 0.197 47 D C 2.407 178.956 176.300 0.415 0.000 0.987 47 D CA 1.229 55.501 54.000 0.453 0.000 0.829 47 D CB -0.264 40.885 40.800 0.582 0.000 0.961 47 D HN 0.409 nan 8.370 nan 0.000 0.460 48 A N 0.567 123.721 122.820 0.557 0.000 1.933 48 A HA -0.217 4.104 4.320 0.000 0.000 0.218 48 A C 2.140 179.934 177.584 0.349 0.000 1.175 48 A CA 1.056 53.371 52.037 0.463 0.000 0.628 48 A CB -0.925 18.473 19.000 0.664 0.000 0.814 48 A HN 0.270 nan 8.150 nan 0.000 0.444 49 Y N 1.381 121.831 120.300 0.250 0.000 2.128 49 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 49 Y C 2.622 178.605 175.900 0.139 0.000 1.154 49 Y CA 2.212 60.418 58.100 0.177 0.000 1.149 49 Y CB -0.883 37.675 38.460 0.162 0.000 0.976 49 Y HN 0.308 nan 8.280 nan 0.000 0.505 50 T N 0.981 115.580 114.554 0.075 0.000 2.777 50 T HA -0.170 4.180 4.350 0.000 0.000 0.266 50 T C 1.845 176.576 174.700 0.050 0.000 1.040 50 T CA 1.400 63.465 62.100 -0.058 0.000 1.141 50 T CB -0.690 68.133 68.868 -0.074 0.000 0.868 50 T HN 0.291 nan 8.240 nan 0.000 0.444 51 L N 2.112 123.376 121.223 0.067 0.000 2.131 51 L HA -0.076 4.264 4.340 0.000 0.000 0.210 51 L C 2.527 179.415 176.870 0.030 0.000 1.092 51 L CA 1.967 56.869 54.840 0.102 0.000 0.759 51 L CB -0.881 41.125 42.059 -0.089 0.000 0.903 51 L HN 0.340 nan 8.230 nan 0.000 0.435 52 S N -1.061 114.638 115.700 -0.002 0.000 2.447 52 S HA 0.079 4.549 4.470 0.000 0.000 0.233 52 S C 1.733 176.297 174.600 -0.061 0.000 1.006 52 S CA 0.756 58.930 58.200 -0.042 0.000 0.957 52 S CB -0.589 62.612 63.200 0.001 0.000 0.773 52 S HN 0.873 nan 8.310 nan 0.000 0.507 53 G N 0.319 109.101 108.800 -0.031 0.000 2.176 53 G HA2 -0.170 3.790 3.960 0.000 0.000 0.232 53 G HA3 -0.170 3.790 3.960 0.000 0.000 0.232 53 G C 0.899 175.753 174.900 -0.076 0.000 0.986 53 G CA 0.216 45.303 45.100 -0.022 0.000 0.643 53 G HN 1.251 nan 8.290 nan 0.000 0.522 54 A N -0.220 122.506 122.820 -0.156 0.000 2.067 54 A HA 0.284 4.604 4.320 0.000 0.000 0.217 54 A C 1.140 178.513 177.584 -0.352 0.000 1.156 54 A CA 1.398 53.333 52.037 -0.171 0.000 0.683 54 A CB -0.065 18.907 19.000 -0.046 0.000 0.808 54 A HN 0.473 nan 8.150 nan 0.000 0.455 55 D N 0.054 120.055 120.400 -0.665 0.000 2.338 55 D HA 0.206 4.846 4.640 0.000 0.000 0.255 55 D C -1.730 174.469 176.300 -0.168 0.000 1.237 55 D CA -1.740 51.897 54.000 -0.605 0.000 0.883 55 D CB 1.154 41.584 40.800 -0.618 0.000 1.087 55 D HN 0.022 nan 8.370 nan 0.000 0.485 56 P HA -0.105 nan 4.420 nan 0.000 0.221 56 P C 0.676 177.976 177.300 0.001 0.000 1.145 56 P CA 0.842 63.940 63.100 -0.002 0.000 0.795 56 P CB 0.407 32.124 31.700 0.028 0.000 0.775 57 E N -0.904 119.295 120.200 -0.002 0.000 2.474 57 E HA 0.109 4.459 4.350 0.000 0.000 0.194 57 E C 1.241 177.827 176.600 -0.024 0.000 1.041 57 E CA 0.165 56.564 56.400 -0.001 0.000 0.874 57 E CB -0.376 29.331 29.700 0.012 0.000 0.914 57 E HN 0.141 nan 8.360 nan 0.000 0.498 58 G N 0.950 109.721 108.800 -0.048 0.000 2.365 58 G HA2 0.205 4.165 3.960 0.000 0.000 0.249 58 G HA3 0.205 4.165 3.960 0.000 0.000 0.249 58 G C -0.215 174.595 174.900 -0.150 0.000 1.288 58 G CA -0.096 44.926 45.100 -0.131 0.000 0.887 58 G HN 0.105 nan 8.290 nan 0.000 0.524 59 C N 1.467 120.560 119.300 -0.345 0.000 2.634 59 C HA 0.783 5.243 4.460 0.000 0.000 0.313 59 C C -0.528 174.141 174.990 -0.534 0.000 1.198 59 C CA -0.691 58.195 59.018 -0.221 0.000 1.605 59 C CB 0.922 28.614 27.740 -0.080 0.000 2.196 59 C HN 0.644 nan 8.230 nan 0.000 0.486 60 F N 1.676 121.632 119.950 0.011 0.000 2.603 60 F HA 0.648 5.175 4.527 0.000 0.000 0.317 60 F C -1.856 173.974 175.800 0.050 0.000 1.066 60 F CA -1.759 56.247 58.000 0.011 0.000 0.941 60 F CB 0.986 39.994 39.000 0.013 0.000 1.291 60 F HN 0.401 nan 8.300 nan 0.000 0.472 61 P HA 0.433 nan 4.420 nan 0.000 0.277 61 P C -1.331 175.956 177.300 -0.021 0.000 1.240 61 P CA -0.315 62.893 63.100 0.179 0.000 0.798 61 P CB 2.341 34.115 31.700 0.124 0.000 0.979 62 V N 1.995 121.839 119.914 -0.116 0.000 3.120 62 V HA 0.425 4.545 4.120 0.000 0.000 0.303 62 V C -1.242 174.711 176.094 -0.234 0.000 1.238 62 V CA -0.991 61.192 62.300 -0.194 0.000 1.008 62 V CB 2.287 33.928 31.823 -0.304 0.000 1.064 62 V HN 0.388 nan 8.190 nan 0.000 0.434 63 I N 6.166 126.592 120.570 -0.241 0.000 2.330 63 I HA 0.362 4.532 4.170 0.000 0.000 0.286 63 I C 0.168 176.184 176.117 -0.168 0.000 1.025 63 I CA -0.221 60.930 61.300 -0.249 0.000 1.197 63 I CB 1.180 38.877 38.000 -0.505 0.000 1.358 63 I HN 0.480 nan 8.210 nan 0.000 0.467 64 L N 5.142 126.251 121.223 -0.189 0.000 2.600 64 L HA 0.713 5.053 4.340 0.000 0.000 0.221 64 L C 0.703 177.119 176.870 -0.758 0.000 1.197 64 L CA -0.508 54.086 54.840 -0.410 0.000 0.838 64 L CB 0.300 42.130 42.059 -0.381 0.000 1.474 64 L HN 0.759 nan 8.230 nan 0.000 0.514 65 G N -0.038 108.243 108.800 -0.865 0.000 3.225 65 G HA2 -0.062 3.898 3.960 0.000 0.000 0.686 65 G HA3 -0.062 3.898 3.960 0.000 0.000 0.686 65 G C -0.452 174.322 174.900 -0.209 0.000 1.105 65 G CA -0.134 44.225 45.100 -1.235 0.000 0.831 65 G HN 1.050 nan 8.290 nan 0.000 0.578 66 H N 0.890 119.842 119.070 -0.197 0.000 3.367 66 H HA 0.340 4.896 4.556 0.000 0.000 0.257 66 H C 0.050 175.385 175.328 0.011 0.000 1.201 66 H CA -0.345 55.655 56.048 -0.080 0.000 1.102 66 H CB 0.163 29.822 29.762 -0.172 0.000 1.656 66 H HN 0.413 nan 8.280 nan 0.000 0.662 67 L N 1.867 122.952 121.223 -0.229 0.000 2.318 67 L HA 0.684 5.024 4.340 0.000 0.000 0.277 67 L C -0.021 176.829 176.870 -0.033 0.000 1.008 67 L CA -0.371 54.393 54.840 -0.127 0.000 0.846 67 L CB 1.779 43.727 42.059 -0.185 0.000 1.220 67 L HN 0.452 nan 8.230 nan 0.000 0.423 68 G N 2.195 110.990 108.800 -0.010 0.000 2.660 68 G HA2 0.821 4.781 3.960 0.000 0.000 0.290 68 G HA3 0.821 4.781 3.960 0.000 0.000 0.290 68 G C -2.139 172.752 174.900 -0.015 0.000 1.432 68 G CA -0.275 44.821 45.100 -0.007 0.000 0.807 68 G HN 0.617 nan 8.290 nan 0.000 0.485 69 A N -0.957 121.847 122.820 -0.027 0.000 2.488 69 A HA 1.015 5.335 4.320 0.000 0.000 0.298 69 A C 0.081 177.642 177.584 -0.039 0.000 1.044 69 A CA 0.300 52.319 52.037 -0.030 0.000 0.693 69 A CB 1.741 20.719 19.000 -0.037 0.000 1.272 69 A HN 2.277 nan 8.150 nan 0.000 0.402 70 G N -0.029 108.752 108.800 -0.031 0.000 2.664 70 G HA2 0.626 4.586 3.960 0.000 0.000 0.303 70 G HA3 0.626 4.586 3.960 0.000 0.000 0.303 70 G C -1.604 173.281 174.900 -0.024 0.000 1.243 70 G CA -0.480 44.594 45.100 -0.043 0.000 0.826 70 G HN 0.847 nan 8.290 nan 0.000 0.498 71 I N 0.472 121.028 120.570 -0.023 0.000 2.545 71 I HA 0.363 4.533 4.170 0.000 0.000 0.292 71 I C -0.178 175.953 176.117 0.023 0.000 1.040 71 I CA -1.077 60.223 61.300 0.000 0.000 1.068 71 I CB 2.393 40.393 38.000 0.000 0.000 1.251 71 I HN 0.153 nan 8.210 nan 0.000 0.424 72 V N 5.589 125.521 119.914 0.030 0.000 2.493 72 V HA -0.035 4.085 4.120 0.000 0.000 0.292 72 V C 1.320 177.451 176.094 0.062 0.000 1.016 72 V CA 0.410 62.737 62.300 0.044 0.000 1.097 72 V CB 0.733 32.575 31.823 0.032 0.000 0.947 72 V HN 0.863 nan 8.190 nan 0.000 0.479 73 E N 3.416 123.674 120.200 0.096 0.000 2.140 73 E HA 0.011 4.361 4.350 0.000 0.000 0.191 73 E C 0.662 177.300 176.600 0.064 0.000 0.973 73 E CA 1.079 57.549 56.400 0.116 0.000 0.829 73 E CB 0.729 30.561 29.700 0.220 0.000 0.781 73 E HN 0.858 nan 8.360 nan 0.000 0.466 74 S N -0.876 114.854 115.700 0.050 0.000 2.595 74 S HA 0.480 4.950 4.470 0.000 0.000 0.270 74 S C -0.688 173.921 174.600 0.016 0.000 1.145 74 S CA -0.442 57.771 58.200 0.023 0.000 0.825 74 S CB 1.435 64.639 63.200 0.008 0.000 1.107 74 S HN 0.165 nan 8.310 nan 0.000 0.461 75 V N -0.703 119.212 119.914 0.001 0.000 2.914 75 V HA 1.028 5.148 4.120 0.000 0.000 0.314 75 V C 0.570 176.647 176.094 -0.028 0.000 1.084 75 V CA -0.084 62.212 62.300 -0.008 0.000 0.963 75 V CB 1.126 32.945 31.823 -0.007 0.000 1.025 75 V HN 1.479 nan 8.190 nan 0.000 0.432 76 G N 1.714 110.488 108.800 -0.043 0.000 2.557 76 G HA2 0.511 4.471 3.960 0.000 0.000 0.292 76 G HA3 0.511 4.471 3.960 0.000 0.000 0.292 76 G C -0.119 174.715 174.900 -0.110 0.000 1.237 76 G CA -0.372 44.687 45.100 -0.069 0.000 0.978 76 G HN 1.194 nan 8.290 nan 0.000 0.498 77 E N -1.295 118.827 120.200 -0.131 0.000 2.415 77 E HA 0.389 4.739 4.350 0.000 0.000 0.262 77 E C 1.000 177.411 176.600 -0.316 0.000 1.038 77 E CA 0.042 56.345 56.400 -0.162 0.000 0.921 77 E CB 0.587 30.212 29.700 -0.125 0.000 0.950 77 E HN 1.301 nan 8.360 nan 0.000 0.438 78 G N 1.626 110.269 108.800 -0.262 0.000 2.217 78 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 78 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 78 G C 0.170 174.964 174.900 -0.177 0.000 0.990 78 G CA 0.041 44.934 45.100 -0.346 0.000 0.627 78 G HN 0.531 nan 8.290 nan 0.000 0.522 79 V N 2.365 122.198 119.914 -0.136 0.000 2.432 79 V HA 0.548 4.668 4.120 0.000 0.000 0.271 79 V C 1.371 177.464 176.094 -0.002 0.000 1.046 79 V CA 1.109 63.401 62.300 -0.015 0.000 0.945 79 V CB 1.094 32.909 31.823 -0.013 0.000 0.992 79 V HN 0.736 nan 8.190 nan 0.000 0.471 80 T N 0.564 115.131 114.554 0.023 0.000 2.966 80 T HA 0.149 4.499 4.350 0.000 0.000 0.254 80 T C 1.186 175.897 174.700 0.019 0.000 0.961 80 T CA -0.303 61.807 62.100 0.016 0.000 0.915 80 T CB 0.077 68.956 68.868 0.018 0.000 1.186 80 T HN 0.469 nan 8.240 nan 0.000 0.505 81 K N 0.770 121.185 120.400 0.026 0.000 2.459 81 K HA 0.383 4.703 4.320 0.000 0.000 0.193 81 K C 0.042 176.653 176.600 0.019 0.000 1.030 81 K CA 0.343 56.643 56.287 0.022 0.000 1.026 81 K CB 0.123 32.638 32.500 0.025 0.000 0.809 81 K HN 0.365 nan 8.250 nan 0.000 0.504 82 L N 1.032 122.266 121.223 0.019 0.000 2.371 82 L HA 0.425 4.765 4.340 0.000 0.000 0.262 82 L C -0.819 176.059 176.870 0.013 0.000 1.006 82 L CA -0.997 53.853 54.840 0.017 0.000 0.818 82 L CB 2.150 44.220 42.059 0.020 0.000 1.354 82 L HN -0.047 nan 8.230 nan 0.000 0.415 83 K N 0.973 121.381 120.400 0.013 0.000 2.555 83 K HA 0.810 5.130 4.320 0.000 0.000 0.279 83 K C -1.142 175.467 176.600 0.016 0.000 0.986 83 K CA -0.937 55.357 56.287 0.012 0.000 0.880 83 K CB 1.759 34.264 32.500 0.009 0.000 1.474 83 K HN 0.492 nan 8.250 nan 0.000 0.433 84 A N 0.301 123.131 122.820 0.016 0.000 2.565 84 A HA 0.410 4.730 4.320 0.000 0.000 0.237 84 A C 1.281 178.878 177.584 0.021 0.000 1.053 84 A CA 1.332 53.383 52.037 0.023 0.000 0.755 84 A CB -1.205 17.808 19.000 0.022 0.000 0.980 84 A HN 1.548 nan 8.150 nan 0.000 0.506 85 G N 1.875 110.690 108.800 0.025 0.000 2.254 85 G HA2 -0.189 3.771 3.960 0.000 0.000 0.225 85 G HA3 -0.189 3.771 3.960 0.000 0.000 0.225 85 G C 0.012 174.922 174.900 0.016 0.000 1.003 85 G CA 0.238 45.350 45.100 0.020 0.000 0.622 85 G HN 0.829 nan 8.290 nan 0.000 0.507 86 D N 1.857 122.267 120.400 0.016 0.000 2.443 86 D HA 0.433 5.073 4.640 0.000 0.000 0.239 86 D C 0.609 176.916 176.300 0.011 0.000 1.136 86 D CA 0.806 54.814 54.000 0.013 0.000 0.879 86 D CB 0.902 41.710 40.800 0.014 0.000 1.195 86 D HN 0.153 nan 8.370 nan 0.000 0.443 87 T N 1.482 116.041 114.554 0.009 0.000 2.780 87 T HA 0.466 4.816 4.350 0.000 0.000 0.294 87 T C 0.322 175.025 174.700 0.005 0.000 0.949 87 T CA -0.614 61.489 62.100 0.005 0.000 1.074 87 T CB 0.634 69.505 68.868 0.006 0.000 0.910 87 T HN 0.251 nan 8.240 nan 0.000 0.501 88 V N 1.057 120.973 119.914 0.002 0.000 3.181 88 V HA 0.764 4.884 4.120 0.000 0.000 0.308 88 V C -1.156 174.937 176.094 -0.001 0.000 1.214 88 V CA -1.284 61.018 62.300 0.003 0.000 1.053 88 V CB 2.106 33.934 31.823 0.009 0.000 1.069 88 V HN 0.792 nan 8.190 nan 0.000 0.441 89 I N 2.846 123.417 120.570 0.001 0.000 2.468 89 I HA 0.484 4.654 4.170 0.000 0.000 0.285 89 I C -2.627 173.494 176.117 0.007 0.000 1.039 89 I CA -1.970 59.332 61.300 0.003 0.000 1.074 89 I CB 2.977 40.978 38.000 0.002 0.000 1.228 89 I HN 0.570 nan 8.210 nan 0.000 0.436 90 P HA 0.273 nan 4.420 nan 0.000 0.275 90 P C -1.239 176.063 177.300 0.003 0.000 1.228 90 P CA -0.184 62.925 63.100 0.016 0.000 0.786 90 P CB 1.117 32.839 31.700 0.037 0.000 0.927 91 L N 3.323 124.522 121.223 -0.039 0.000 2.341 91 L HA 0.363 4.703 4.340 0.000 0.000 0.278 91 L C 1.425 178.209 176.870 -0.144 0.000 1.005 91 L CA -0.893 53.859 54.840 -0.147 0.000 0.818 91 L CB 1.419 43.356 42.059 -0.203 0.000 1.259 91 L HN 0.416 nan 8.230 nan 0.000 0.418 92 Y N 1.457 121.617 120.300 -0.232 0.000 2.519 92 Y HA 0.377 4.927 4.550 0.000 0.000 0.287 92 Y C 0.525 176.267 175.900 -0.265 0.000 1.128 92 Y CA -0.284 57.676 58.100 -0.234 0.000 1.282 92 Y CB -0.115 38.194 38.460 -0.252 0.000 1.027 92 Y HN 0.255 nan 8.280 nan 0.000 0.551 93 I N 5.027 125.186 120.570 -0.685 0.000 2.359 93 I HA 0.297 4.467 4.170 0.000 0.000 0.284 93 I C -2.310 173.608 176.117 -0.331 0.000 1.018 93 I CA -2.414 58.582 61.300 -0.507 0.000 1.173 93 I CB 1.614 39.204 38.000 -0.683 0.000 1.326 93 I HN -0.057 nan 8.210 nan 0.000 0.462 94 P HA 0.134 nan 4.420 nan 0.000 0.289 94 P C -1.115 176.137 177.300 -0.079 0.000 1.299 94 P CA -0.468 62.558 63.100 -0.122 0.000 0.766 94 P CB 1.154 32.796 31.700 -0.097 0.000 1.226 95 Q N -0.447 119.327 119.800 -0.045 0.000 3.258 95 Q HA 0.234 4.575 4.340 0.000 0.000 0.214 95 Q C 0.614 176.607 176.000 -0.012 0.000 0.873 95 Q CA -0.433 55.362 55.803 -0.013 0.000 0.752 95 Q CB 0.150 28.895 28.738 0.012 0.000 1.396 95 Q HN 0.603 nan 8.270 nan 0.000 0.463 96 C N 0.473 119.764 119.300 -0.016 0.000 2.468 96 C HA 0.375 4.835 4.460 0.000 0.000 0.277 96 C C 1.622 176.606 174.990 -0.009 0.000 1.400 96 C CA 0.847 59.851 59.018 -0.023 0.000 1.770 96 C CB -1.007 26.714 27.740 -0.032 0.000 1.905 96 C HN 1.051 nan 8.230 nan 0.000 0.519 97 G N 0.782 109.587 108.800 0.008 0.000 2.155 97 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 97 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 97 G C 0.514 175.421 174.900 0.012 0.000 0.983 97 G CA 0.894 46.003 45.100 0.015 0.000 0.676 97 G HN 0.736 nan 8.290 nan 0.000 0.528 98 E N -1.334 118.873 120.200 0.010 0.000 2.536 98 E HA 0.166 4.516 4.350 0.000 0.000 0.220 98 E C 1.758 178.370 176.600 0.020 0.000 0.876 98 E CA 0.173 56.577 56.400 0.008 0.000 1.190 98 E CB 0.375 30.071 29.700 -0.007 0.000 1.191 98 E HN 0.775 nan 8.360 nan 0.000 0.557 99 C N 0.669 119.993 119.300 0.040 0.000 2.553 99 C HA 0.317 4.777 4.460 0.000 0.000 0.345 99 C C 1.890 176.931 174.990 0.085 0.000 1.369 99 C CA -0.547 58.514 59.018 0.072 0.000 2.447 99 C CB 1.338 29.141 27.740 0.105 0.000 2.358 99 C HN 0.256 nan 8.230 nan 0.000 0.676 100 K N -0.399 120.058 120.400 0.095 0.000 2.113 100 K HA -0.136 4.184 4.320 0.000 0.000 0.208 100 K C 1.591 178.149 176.600 -0.070 0.000 1.047 100 K CA 2.065 58.345 56.287 -0.012 0.000 0.928 100 K CB -0.283 32.172 32.500 -0.075 0.000 0.716 100 K HN 0.779 nan 8.250 nan 0.000 0.446 101 F N 0.397 120.340 119.950 -0.011 0.000 2.163 101 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 101 F C 2.572 178.369 175.800 -0.005 0.000 1.094 101 F CA 0.639 58.634 58.000 -0.008 0.000 1.290 101 F CB -0.651 38.344 39.000 -0.010 0.000 1.017 101 F HN 0.096 nan 8.300 nan 0.000 0.483 102 C N 0.180 119.589 119.300 0.181 0.000 2.422 102 C HA -0.114 4.346 4.460 0.000 0.000 0.279 102 C C 2.741 177.764 174.990 0.055 0.000 1.305 102 C CA 0.694 59.771 59.018 0.098 0.000 1.757 102 C CB -1.293 26.488 27.740 0.069 0.000 1.962 102 C HN 0.408 nan 8.230 nan 0.000 0.499 103 L N 0.559 121.803 121.223 0.034 0.000 2.395 103 L HA 0.032 4.372 4.340 0.000 0.000 0.218 103 L C 0.970 177.834 176.870 -0.010 0.000 1.130 103 L CA 0.488 55.333 54.840 0.007 0.000 0.826 103 L CB -0.506 41.550 42.059 -0.005 0.000 0.941 103 L HN 0.394 nan 8.230 nan 0.000 0.451 104 N N 1.209 119.896 118.700 -0.022 0.000 2.414 104 N HA 0.110 4.850 4.740 0.000 0.000 0.256 104 N C -1.715 173.789 175.510 -0.011 0.000 1.029 104 N CA -1.731 51.293 53.050 -0.042 0.000 0.948 104 N CB 1.660 40.085 38.487 -0.104 0.000 1.102 104 N HN -0.102 nan 8.380 nan 0.000 0.496 105 P HA -0.083 nan 4.420 nan 0.000 0.228 105 P C 0.297 177.595 177.300 -0.003 0.000 1.151 105 P CA 1.017 64.117 63.100 0.000 0.000 0.770 105 P CB 0.442 32.140 31.700 -0.004 0.000 0.786 106 K N -0.933 119.460 120.400 -0.011 0.000 2.444 106 K HA 0.105 4.425 4.320 0.000 0.000 0.193 106 K C 0.946 177.550 176.600 0.008 0.000 1.024 106 K CA 0.370 56.650 56.287 -0.012 0.000 1.077 106 K CB 0.217 32.704 32.500 -0.021 0.000 0.833 106 K HN 0.125 nan 8.250 nan 0.000 0.517 107 T N 0.097 114.672 114.554 0.034 0.000 2.816 107 T HA 0.191 4.541 4.350 0.000 0.000 0.299 107 T C -1.023 173.743 174.700 0.110 0.000 1.230 107 T CA -0.844 61.309 62.100 0.088 0.000 1.007 107 T CB 1.171 70.141 68.868 0.170 0.000 1.289 107 T HN 0.192 nan 8.240 nan 0.000 0.508 108 N N 1.887 120.663 118.700 0.126 0.000 2.143 108 N HA 0.140 4.880 4.740 0.000 0.000 0.229 108 N C -0.118 175.443 175.510 0.086 0.000 1.294 108 N CA -0.230 52.889 53.050 0.116 0.000 0.883 108 N CB -0.163 38.403 38.487 0.131 0.000 1.148 108 N HN 0.499 nan 8.380 nan 0.000 0.511 109 L N 1.680 122.962 121.223 0.098 0.000 2.437 109 L HA 0.215 4.555 4.340 0.000 0.000 0.243 109 L C 0.510 177.237 176.870 -0.239 0.000 1.346 109 L CA -0.619 54.174 54.840 -0.079 0.000 1.233 109 L CB -0.503 41.472 42.059 -0.140 0.000 1.436 109 L HN 0.179 nan 8.230 nan 0.000 0.416 110 C N 2.364 121.600 119.300 -0.108 0.000 2.538 110 C HA -0.020 4.440 4.460 0.000 0.000 0.408 110 C C 1.695 176.553 174.990 -0.220 0.000 1.421 110 C CA -0.157 58.803 59.018 -0.098 0.000 1.642 110 C CB -0.015 27.691 27.740 -0.056 0.000 2.553 110 C HN 0.914 nan 8.230 nan 0.000 0.604 111 Q N 3.313 122.984 119.800 -0.215 0.000 2.247 111 Q HA 0.106 4.446 4.340 0.000 0.000 0.211 111 Q C 1.627 177.565 176.000 -0.105 0.000 0.861 111 Q CA -0.110 55.559 55.803 -0.224 0.000 0.949 111 Q CB -0.016 28.562 28.738 -0.266 0.000 1.115 111 Q HN 0.750 nan 8.270 nan 0.000 0.507 112 K N 2.652 123.011 120.400 -0.069 0.000 2.089 112 K HA -0.165 4.155 4.320 0.000 0.000 0.210 112 K C 1.537 178.100 176.600 -0.062 0.000 1.048 112 K CA 2.127 58.383 56.287 -0.052 0.000 0.926 112 K CB -0.139 32.332 32.500 -0.049 0.000 0.714 112 K HN 0.639 nan 8.250 nan 0.000 0.448 113 I N -2.279 118.245 120.570 -0.077 0.000 3.817 113 I HA 0.235 4.405 4.170 0.000 0.000 0.325 113 I C 1.160 177.227 176.117 -0.083 0.000 1.550 113 I CA -0.533 60.721 61.300 -0.076 0.000 1.100 113 I CB 0.328 38.281 38.000 -0.079 0.000 1.216 113 I HN -0.006 nan 8.210 nan 0.000 0.481 114 R N 1.068 121.512 120.500 -0.093 0.000 2.096 114 R HA -0.053 4.287 4.340 0.000 0.000 0.235 114 R C 1.383 177.637 176.300 -0.077 0.000 1.127 114 R CA 1.581 57.623 56.100 -0.097 0.000 0.968 114 R CB -1.053 29.174 30.300 -0.122 0.000 0.861 114 R HN 0.341 nan 8.270 nan 0.000 0.440 115 V N 2.155 122.031 119.914 -0.063 0.000 2.237 115 V HA -0.263 3.857 4.120 0.000 0.000 0.245 115 V C 2.746 178.813 176.094 -0.046 0.000 1.046 115 V CA 2.496 64.768 62.300 -0.048 0.000 1.007 115 V CB -0.917 30.884 31.823 -0.037 0.000 0.638 115 V HN 0.685 nan 8.190 nan 0.000 0.445 116 T N -1.561 112.963 114.554 -0.051 0.000 2.821 116 T HA -0.295 4.055 4.350 0.000 0.000 0.267 116 T C 1.838 176.502 174.700 -0.059 0.000 1.046 116 T CA 1.716 63.785 62.100 -0.051 0.000 1.139 116 T CB -0.394 68.437 68.868 -0.062 0.000 0.871 116 T HN 0.511 nan 8.240 nan 0.000 0.454 117 Q N 1.371 121.127 119.800 -0.072 0.000 2.124 117 Q HA -0.009 4.331 4.340 0.000 0.000 0.202 117 Q C 2.525 178.484 176.000 -0.069 0.000 0.977 117 Q CA 1.601 57.357 55.803 -0.079 0.000 0.850 117 Q CB -0.771 27.911 28.738 -0.093 0.000 0.901 117 Q HN 0.672 nan 8.270 nan 0.000 0.429 118 G N 0.378 109.140 108.800 -0.064 0.000 2.471 118 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 118 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 118 G C 1.035 175.917 174.900 -0.030 0.000 1.125 118 G CA 0.455 45.522 45.100 -0.055 0.000 0.775 118 G HN 0.276 nan 8.290 nan 0.000 0.548 119 K N -0.129 120.259 120.400 -0.020 0.000 2.374 119 K HA 0.293 4.613 4.320 0.000 0.000 0.196 119 K C 1.322 177.936 176.600 0.022 0.000 1.023 119 K CA 0.292 56.578 56.287 -0.002 0.000 1.103 119 K CB 0.521 33.019 32.500 -0.003 0.000 0.848 119 K HN 0.230 nan 8.250 nan 0.000 0.528 120 G N 1.935 110.753 108.800 0.031 0.000 2.198 120 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 120 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 120 G C -0.210 174.768 174.900 0.130 0.000 1.042 120 G CA 0.121 45.283 45.100 0.104 0.000 0.791 120 G HN 0.170 nan 8.290 nan 0.000 0.502 121 L N -0.978 120.250 121.223 0.008 0.000 2.309 121 L HA 0.707 5.047 4.340 0.000 0.000 0.261 121 L C 0.843 177.581 176.870 -0.220 0.000 1.021 121 L CA -1.602 53.201 54.840 -0.062 0.000 0.823 121 L CB 1.366 43.410 42.059 -0.025 0.000 1.366 121 L HN -0.014 nan 8.230 nan 0.000 0.423 122 M N 0.925 120.349 119.600 -0.293 0.000 2.163 122 M HA 0.204 4.684 4.480 0.000 0.000 0.305 122 M C -1.504 174.710 176.300 -0.144 0.000 1.166 122 M CA -1.794 53.338 55.300 -0.279 0.000 1.132 122 M CB 0.134 32.578 32.600 -0.261 0.000 1.413 122 M HN 0.234 nan 8.290 nan 0.000 0.478 123 P HA -0.173 nan 4.420 nan 0.000 0.218 123 P C 0.531 177.800 177.300 -0.052 0.000 1.146 123 P CA 1.319 64.376 63.100 -0.072 0.000 0.813 123 P CB -0.065 31.600 31.700 -0.058 0.000 0.778 124 D N -1.523 118.847 120.400 -0.050 0.000 2.349 124 D HA 0.028 4.668 4.640 0.000 0.000 0.224 124 D C 1.301 177.584 176.300 -0.029 0.000 1.029 124 D CA 0.686 54.667 54.000 -0.032 0.000 0.879 124 D CB -0.930 39.855 40.800 -0.025 0.000 0.906 124 D HN 0.205 nan 8.370 nan 0.000 0.528 125 G N 0.087 108.864 108.800 -0.039 0.000 2.141 125 G HA2 -0.227 3.733 3.960 0.000 0.000 0.242 125 G HA3 -0.227 3.733 3.960 0.000 0.000 0.242 125 G C 0.342 175.232 174.900 -0.015 0.000 0.982 125 G CA 0.618 45.702 45.100 -0.026 0.000 0.662 125 G HN 0.866 nan 8.290 nan 0.000 0.527 126 T N -2.796 111.744 114.554 -0.024 0.000 2.887 126 T HA 0.783 5.133 4.350 0.000 0.000 0.292 126 T C -0.216 174.488 174.700 0.006 0.000 1.087 126 T CA 0.297 62.398 62.100 0.000 0.000 1.009 126 T CB 2.157 71.025 68.868 0.001 0.000 1.203 126 T HN 1.237 nan 8.240 nan 0.000 0.518 127 S N -0.645 115.097 115.700 0.070 0.000 2.593 127 S HA 0.474 4.944 4.470 0.000 0.000 0.297 127 S C 0.649 175.304 174.600 0.093 0.000 1.112 127 S CA -0.933 57.374 58.200 0.179 0.000 1.043 127 S CB 0.941 64.280 63.200 0.231 0.000 1.054 127 S HN 0.664 nan 8.310 nan 0.000 0.516 128 R N 1.689 122.229 120.500 0.067 0.000 2.334 128 R HA 0.208 4.548 4.340 0.000 0.000 0.216 128 R C -0.845 175.307 176.300 -0.247 0.000 0.905 128 R CA 0.218 56.217 56.100 -0.169 0.000 1.064 128 R CB -0.357 29.781 30.300 -0.269 0.000 1.046 128 R HN 0.504 nan 8.270 nan 0.000 0.508 129 F N 0.940 120.879 119.950 -0.018 0.000 2.443 129 F HA 0.365 4.892 4.527 0.000 0.000 0.335 129 F C 0.836 176.624 175.800 -0.019 0.000 1.104 129 F CA -0.902 57.059 58.000 -0.064 0.000 1.013 129 F CB 1.682 40.574 39.000 -0.179 0.000 1.136 129 F HN -0.192 nan 8.300 nan 0.000 0.470 130 T N -0.844 113.836 114.554 0.210 0.000 2.916 130 T HA 0.635 4.985 4.350 0.000 0.000 0.305 130 T C -1.417 173.357 174.700 0.123 0.000 1.119 130 T CA -0.904 61.280 62.100 0.140 0.000 1.008 130 T CB 1.466 70.401 68.868 0.112 0.000 1.129 130 T HN 0.865 nan 8.240 nan 0.000 0.480 131 C N 2.938 122.321 119.300 0.138 0.000 2.716 131 C HA 0.625 5.085 4.460 0.000 0.000 0.366 131 C C -0.215 174.929 174.990 0.256 0.000 1.073 131 C CA -0.517 58.606 59.018 0.175 0.000 1.260 131 C CB -0.401 27.414 27.740 0.124 0.000 1.755 131 C HN 1.185 nan 8.230 nan 0.000 0.475 132 K N 4.261 124.777 120.400 0.192 0.000 3.077 132 K HA -0.193 4.127 4.320 0.000 0.000 0.264 132 K C 1.025 177.696 176.600 0.118 0.000 1.008 132 K CA 1.166 57.541 56.287 0.147 0.000 0.740 132 K CB -1.554 31.037 32.500 0.153 0.000 1.273 132 K HN 1.995 nan 8.250 nan 0.000 0.477 133 G N -0.342 108.523 108.800 0.109 0.000 2.162 133 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 133 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 133 G C -0.104 174.858 174.900 0.103 0.000 0.976 133 G CA 0.939 46.092 45.100 0.088 0.000 0.655 133 G HN 0.374 nan 8.290 nan 0.000 0.533 134 K N 0.355 120.845 120.400 0.149 0.000 2.203 134 K HA 0.565 4.885 4.320 0.000 0.000 0.251 134 K C -0.173 176.517 176.600 0.151 0.000 0.944 134 K CA -0.594 55.792 56.287 0.164 0.000 0.829 134 K CB 1.500 34.150 32.500 0.250 0.000 1.125 134 K HN 0.045 nan 8.250 nan 0.000 0.430 135 T N 2.947 117.578 114.554 0.128 0.000 2.814 135 T HA 0.234 4.584 4.350 0.000 0.000 0.297 135 T C 0.086 174.855 174.700 0.114 0.000 0.956 135 T CA -0.255 61.915 62.100 0.116 0.000 1.123 135 T CB 0.141 69.069 68.868 0.100 0.000 0.902 135 T HN 0.216 nan 8.240 nan 0.000 0.528 136 I N 4.140 124.775 120.570 0.108 0.000 2.404 136 I HA 0.361 4.531 4.170 0.000 0.000 0.293 136 I C 0.385 176.565 176.117 0.105 0.000 0.992 136 I CA -0.945 60.382 61.300 0.045 0.000 1.149 136 I CB 1.237 39.197 38.000 -0.067 0.000 1.315 136 I HN 0.491 nan 8.210 nan 0.000 0.446 137 L N 5.289 126.551 121.223 0.065 0.000 2.436 137 L HA 0.271 4.611 4.340 0.000 0.000 0.265 137 L C 0.901 177.869 176.870 0.164 0.000 1.168 137 L CA -0.438 54.477 54.840 0.126 0.000 0.815 137 L CB 0.316 42.413 42.059 0.063 0.000 1.109 137 L HN 0.481 nan 8.230 nan 0.000 0.462 138 H N 0.313 119.514 119.070 0.218 0.000 2.505 138 H HA 0.240 4.796 4.556 0.000 0.000 0.358 138 H C -1.351 174.096 175.328 0.199 0.000 1.304 138 H CA -0.127 56.087 56.048 0.278 0.000 1.393 138 H CB 1.732 31.604 29.762 0.183 0.000 1.591 138 H HN 0.406 nan 8.280 nan 0.000 0.595 139 Y N 0.294 120.677 120.300 0.139 0.000 2.396 139 Y HA 0.141 4.691 4.550 -0.000 0.000 0.332 139 Y C 0.072 175.966 175.900 -0.011 0.000 1.034 139 Y CA -0.886 57.212 58.100 -0.002 0.000 1.057 139 Y CB 0.724 39.133 38.460 -0.085 0.000 1.220 139 Y HN 0.776 nan 8.280 nan 0.000 0.440 140 M N 4.907 124.174 119.600 -0.556 0.000 2.612 140 M HA -0.297 4.183 4.480 0.000 0.000 0.194 140 M C 1.166 177.371 176.300 -0.158 0.000 0.530 140 M CA 1.583 56.591 55.300 -0.488 0.000 0.548 140 M CB -1.619 30.501 32.600 -0.800 0.000 2.013 140 M HN 1.296 nan 8.290 nan 0.000 0.711 141 G N -0.859 107.901 108.800 -0.067 0.000 2.186 141 G HA2 -0.400 3.560 3.960 0.000 0.000 0.266 141 G HA3 -0.400 3.560 3.960 0.000 0.000 0.266 141 G C 0.551 175.482 174.900 0.052 0.000 0.982 141 G CA 1.829 46.920 45.100 -0.015 0.000 0.670 141 G HN 0.838 nan 8.290 nan 0.000 0.533 142 T N -4.588 110.020 114.554 0.090 0.000 3.125 142 T HA 0.436 4.786 4.350 0.000 0.000 0.252 142 T C 1.261 176.066 174.700 0.176 0.000 0.981 142 T CA 1.136 63.307 62.100 0.120 0.000 1.069 142 T CB 0.127 69.052 68.868 0.096 0.000 1.091 142 T HN 1.255 nan 8.240 nan 0.000 0.460 143 S N 2.228 118.026 115.700 0.162 0.000 3.405 143 S HA -0.156 4.314 4.470 0.000 0.000 0.373 143 S C 1.066 175.698 174.600 0.053 0.000 0.939 143 S CA 0.766 59.032 58.200 0.111 0.000 1.295 143 S CB -1.871 61.474 63.200 0.243 0.000 0.919 143 S HN 1.022 nan 8.310 nan 0.000 0.535 144 T N -2.434 112.097 114.554 -0.038 0.000 3.118 144 T HA 0.116 4.466 4.350 0.000 0.000 0.260 144 T C 0.594 175.398 174.700 0.175 0.000 1.139 144 T CA 0.245 62.359 62.100 0.024 0.000 1.085 144 T CB -0.270 68.603 68.868 0.007 0.000 0.934 144 T HN 0.373 nan 8.240 nan 0.000 0.518 145 F N 2.811 122.796 119.950 0.058 0.000 2.859 145 F HA 0.632 5.159 4.527 -0.000 0.000 0.315 145 F C 0.873 176.761 175.800 0.146 0.000 1.207 145 F CA -1.530 56.553 58.000 0.139 0.000 1.370 145 F CB -1.342 37.756 39.000 0.164 0.000 1.314 145 F HN 0.191 nan 8.300 nan 0.000 0.555 146 S N -0.885 114.898 115.700 0.138 0.000 2.556 146 S HA 0.329 4.799 4.470 0.000 0.000 0.271 146 S C 0.848 175.370 174.600 -0.129 0.000 1.135 146 S CA -0.567 57.660 58.200 0.044 0.000 0.858 146 S CB 1.259 64.450 63.200 -0.015 0.000 1.114 146 S HN 0.337 nan 8.310 nan 0.000 0.468 147 E N 0.945 121.069 120.200 -0.126 0.000 2.153 147 E HA -0.042 4.308 4.350 0.000 0.000 0.194 147 E C -0.676 175.660 176.600 -0.440 0.000 0.988 147 E CA 1.225 57.456 56.400 -0.283 0.000 0.811 147 E CB 0.094 29.733 29.700 -0.102 0.000 0.746 147 E HN 0.586 nan 8.360 nan 0.000 0.466 148 Y N -1.056 119.270 120.300 0.043 0.000 2.433 148 Y HA 0.320 4.870 4.550 0.000 0.000 0.337 148 Y C -0.006 176.015 175.900 0.202 0.000 1.026 148 Y CA -0.702 57.454 58.100 0.093 0.000 1.037 148 Y CB 2.433 40.948 38.460 0.091 0.000 1.245 148 Y HN -0.297 nan 8.280 nan 0.000 0.443 149 T N 1.864 116.615 114.554 0.329 0.000 2.901 149 T HA 0.811 5.161 4.350 0.000 0.000 0.293 149 T C -1.779 173.059 174.700 0.231 0.000 1.084 149 T CA -0.559 61.778 62.100 0.395 0.000 1.008 149 T CB 1.247 70.321 68.868 0.342 0.000 1.170 149 T HN 0.341 nan 8.240 nan 0.000 0.509 150 V N 3.526 123.530 119.914 0.151 0.000 2.540 150 V HA 0.758 4.878 4.120 0.000 0.000 0.302 150 V C -0.070 176.063 176.094 0.064 0.000 1.035 150 V CA -0.592 61.744 62.300 0.060 0.000 0.873 150 V CB 1.356 33.156 31.823 -0.038 0.000 0.992 150 V HN 0.879 nan 8.190 nan 0.000 0.428 151 V N 1.847 121.778 119.914 0.028 0.000 3.102 151 V HA 1.023 5.143 4.120 0.000 0.000 0.312 151 V C 0.186 176.263 176.094 -0.029 0.000 1.135 151 V CA -0.939 61.360 62.300 -0.003 0.000 1.022 151 V CB 1.859 33.699 31.823 0.028 0.000 1.056 151 V HN 1.127 nan 8.190 nan 0.000 0.436 152 A N 1.484 124.275 122.820 -0.047 0.000 2.445 152 A HA 0.410 4.730 4.320 0.000 0.000 0.242 152 A C 1.040 178.619 177.584 -0.008 0.000 1.075 152 A CA 0.421 52.438 52.037 -0.035 0.000 0.777 152 A CB 0.019 18.987 19.000 -0.053 0.000 1.013 152 A HN 1.273 nan 8.150 nan 0.000 0.493 153 D N 1.220 121.632 120.400 0.020 0.000 2.310 153 D HA -0.200 4.440 4.640 0.000 0.000 0.212 153 D C 1.108 177.414 176.300 0.009 0.000 0.965 153 D CA 1.515 55.534 54.000 0.031 0.000 0.879 153 D CB -0.520 40.330 40.800 0.083 0.000 0.921 153 D HN 0.667 nan 8.370 nan 0.000 0.510 154 I N -3.047 117.515 120.570 -0.013 0.000 3.684 154 I HA 0.187 4.357 4.170 0.000 0.000 0.304 154 I C 0.492 176.588 176.117 -0.036 0.000 1.278 154 I CA -0.143 61.141 61.300 -0.026 0.000 1.272 154 I CB 0.041 38.015 38.000 -0.043 0.000 1.029 154 I HN -0.226 nan 8.210 nan 0.000 0.458 155 S N 1.017 116.697 115.700 -0.034 0.000 2.561 155 S HA 0.393 4.863 4.470 0.000 0.000 0.245 155 S C 0.121 174.704 174.600 -0.029 0.000 1.001 155 S CA -0.331 57.841 58.200 -0.046 0.000 1.002 155 S CB 0.322 63.495 63.200 -0.044 0.000 0.805 155 S HN 0.208 nan 8.310 nan 0.000 0.458 156 V N 1.618 121.523 119.914 -0.016 0.000 2.588 156 V HA 0.776 4.896 4.120 0.000 0.000 0.304 156 V C -0.353 175.741 176.094 -0.000 0.000 1.042 156 V CA -1.012 61.285 62.300 -0.004 0.000 0.877 156 V CB 1.610 33.437 31.823 0.007 0.000 0.996 156 V HN 0.314 nan 8.190 nan 0.000 0.425 157 A N 3.941 126.762 122.820 0.002 0.000 2.271 157 A HA 0.676 4.996 4.320 0.000 0.000 0.317 157 A C -0.274 177.315 177.584 0.007 0.000 1.245 157 A CA -0.635 51.406 52.037 0.007 0.000 0.857 157 A CB 0.769 19.776 19.000 0.010 0.000 1.175 157 A HN 0.800 nan 8.150 nan 0.000 0.512 158 K N 3.709 124.114 120.400 0.009 0.000 2.276 158 K HA 0.546 4.866 4.320 0.000 0.000 0.285 158 K C -0.337 176.267 176.600 0.006 0.000 1.062 158 K CA -0.300 55.992 56.287 0.008 0.000 0.918 158 K CB 0.285 32.792 32.500 0.011 0.000 1.055 158 K HN 0.753 nan 8.250 nan 0.000 0.477 159 I N -0.682 119.891 120.570 0.005 0.000 3.237 159 I HA 0.408 4.578 4.170 0.000 0.000 0.308 159 I C -0.204 175.918 176.117 0.009 0.000 1.093 159 I CA -1.145 60.158 61.300 0.005 0.000 1.001 159 I CB 1.286 39.287 38.000 0.003 0.000 1.245 159 I HN 0.466 nan 8.210 nan 0.000 0.485 160 D N 3.695 124.102 120.400 0.012 0.000 2.520 160 D HA 0.043 4.683 4.640 0.000 0.000 0.243 160 D C -1.520 174.789 176.300 0.014 0.000 1.160 160 D CA -1.367 52.641 54.000 0.013 0.000 0.877 160 D CB 1.154 41.964 40.800 0.017 0.000 1.150 160 D HN 0.381 nan 8.370 nan 0.000 0.494 161 P HA -0.076 nan 4.420 nan 0.000 0.234 161 P C 1.307 178.613 177.300 0.011 0.000 1.167 161 P CA 0.517 63.623 63.100 0.009 0.000 0.763 161 P CB 0.338 32.042 31.700 0.007 0.000 0.835 162 L N -1.189 120.041 121.223 0.012 0.000 2.607 162 L HA 0.247 4.587 4.340 0.000 0.000 0.228 162 L C 1.236 178.123 176.870 0.028 0.000 1.123 162 L CA -0.378 54.469 54.840 0.012 0.000 0.890 162 L CB -0.259 41.801 42.059 0.001 0.000 1.103 162 L HN -0.150 nan 8.230 nan 0.000 0.468 163 A N 1.795 124.641 122.820 0.043 0.000 2.477 163 A HA 0.302 4.622 4.320 0.000 0.000 0.246 163 A C -2.114 175.515 177.584 0.075 0.000 1.078 163 A CA -0.857 51.233 52.037 0.088 0.000 0.770 163 A CB -0.482 18.571 19.000 0.089 0.000 1.011 163 A HN -0.036 nan 8.150 nan 0.000 0.494 164 P HA 0.146 nan 4.420 nan 0.000 0.280 164 P C 0.587 177.903 177.300 0.026 0.000 1.300 164 P CA -0.104 63.038 63.100 0.070 0.000 0.785 164 P CB 0.669 32.433 31.700 0.107 0.000 0.874 165 L N 2.404 123.629 121.223 0.003 0.000 2.265 165 L HA -0.134 4.206 4.340 0.000 0.000 0.215 165 L C 1.807 178.655 176.870 -0.036 0.000 1.117 165 L CA 1.327 56.154 54.840 -0.022 0.000 0.782 165 L CB -0.732 41.311 42.059 -0.026 0.000 0.914 165 L HN 0.376 nan 8.230 nan 0.000 0.441 166 D N -0.663 119.723 120.400 -0.024 0.000 2.363 166 D HA -0.111 4.529 4.640 0.000 0.000 0.226 166 D C 1.450 177.728 176.300 -0.036 0.000 1.020 166 D CA 0.569 54.553 54.000 -0.026 0.000 0.892 166 D CB 0.186 40.979 40.800 -0.012 0.000 0.900 166 D HN 0.271 nan 8.370 nan 0.000 0.531 167 K N 0.161 120.524 120.400 -0.063 0.000 2.410 167 K HA 0.062 4.382 4.320 0.000 0.000 0.204 167 K C 2.220 178.687 176.600 -0.222 0.000 1.268 167 K CA 0.895 57.106 56.287 -0.127 0.000 0.896 167 K CB -0.478 31.940 32.500 -0.137 0.000 1.401 167 K HN 0.143 nan 8.250 nan 0.000 0.479 168 V N 1.226 121.002 119.914 -0.230 0.000 3.078 168 V HA -0.174 3.946 4.120 0.000 0.000 0.265 168 V C 2.422 178.428 176.094 -0.147 0.000 1.122 168 V CA 1.467 63.625 62.300 -0.237 0.000 1.141 168 V CB -1.991 29.739 31.823 -0.155 0.000 0.735 168 V HN 0.334 nan 8.190 nan 0.000 0.498 169 C N -0.437 118.799 119.300 -0.108 0.000 2.419 169 C HA 0.028 4.488 4.460 0.000 0.000 0.283 169 C C 2.361 177.301 174.990 -0.084 0.000 1.373 169 C CA 0.389 59.363 59.018 -0.073 0.000 1.781 169 C CB -1.891 25.816 27.740 -0.055 0.000 1.886 169 C HN 0.572 nan 8.230 nan 0.000 0.520 170 L N 0.339 121.486 121.223 -0.126 0.000 2.376 170 L HA 0.033 4.373 4.340 0.000 0.000 0.219 170 L C 2.474 179.248 176.870 -0.160 0.000 1.133 170 L CA 0.865 55.614 54.840 -0.152 0.000 0.816 170 L CB -0.440 41.499 42.059 -0.199 0.000 0.933 170 L HN 0.382 nan 8.230 nan 0.000 0.449 171 L N -0.430 120.704 121.223 -0.148 0.000 2.610 171 L HA 0.022 4.362 4.340 0.000 0.000 0.232 171 L C 2.378 179.267 176.870 0.032 0.000 1.149 171 L CA 0.326 55.093 54.840 -0.122 0.000 0.872 171 L CB -0.566 41.397 42.059 -0.160 0.000 0.992 171 L HN 0.243 nan 8.230 nan 0.000 0.447 172 G N -1.437 107.402 108.800 0.064 0.000 2.559 172 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 172 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 172 G C 1.030 176.175 174.900 0.408 0.000 1.126 172 G CA 0.884 46.096 45.100 0.186 0.000 0.778 172 G HN 0.474 nan 8.290 nan 0.000 0.543 173 C N -2.689 116.813 119.300 0.338 0.000 3.404 173 C HA 0.497 4.957 4.460 0.000 0.000 0.115 173 C C 2.883 178.041 174.990 0.280 0.000 2.694 173 C CA 1.419 60.729 59.018 0.487 0.000 0.824 173 C CB -0.337 27.625 27.740 0.369 0.000 1.534 173 C HN 0.363 nan 8.230 nan 0.000 0.643 174 G N 1.766 110.648 108.800 0.137 0.000 2.574 174 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 174 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 174 G C 1.327 176.208 174.900 -0.032 0.000 1.173 174 G CA 1.812 46.946 45.100 0.057 0.000 0.772 174 G HN 0.714 nan 8.290 nan 0.000 0.585 175 I N 1.622 122.078 120.570 -0.189 0.000 2.179 175 I HA -0.218 3.952 4.170 0.000 0.000 0.242 175 I C 3.226 179.300 176.117 -0.070 0.000 1.088 175 I CA 1.633 62.753 61.300 -0.301 0.000 1.357 175 I CB -0.375 37.288 38.000 -0.560 0.000 1.051 175 I HN 0.382 nan 8.210 nan 0.000 0.409 176 S N -0.093 115.567 115.700 -0.067 0.000 2.368 176 S HA -0.165 4.305 4.470 0.000 0.000 0.225 176 S C 1.986 176.683 174.600 0.162 0.000 1.030 176 S CA 1.719 59.893 58.200 -0.044 0.000 0.999 176 S CB -0.988 61.974 63.200 -0.396 0.000 0.844 176 S HN 0.368 nan 8.310 nan 0.000 0.459 177 T N 2.027 116.630 114.554 0.081 0.000 2.674 177 T HA 0.036 4.386 4.350 0.000 0.000 0.265 177 T C 2.055 176.828 174.700 0.121 0.000 1.039 177 T CA 1.532 63.704 62.100 0.120 0.000 1.150 177 T CB -1.188 67.794 68.868 0.190 0.000 0.864 177 T HN 0.632 nan 8.240 nan 0.000 0.427 178 G N -0.081 108.790 108.800 0.119 0.000 2.404 178 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 178 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 178 G C 1.426 176.395 174.900 0.115 0.000 1.174 178 G CA 0.656 45.811 45.100 0.093 0.000 0.780 178 G HN 0.493 nan 8.290 nan 0.000 0.537 179 Y N 2.111 122.453 120.300 0.069 0.000 2.145 179 Y HA -0.050 4.500 4.550 0.000 0.000 0.286 179 Y C 2.729 178.724 175.900 0.159 0.000 1.145 179 Y CA 1.508 59.683 58.100 0.125 0.000 1.148 179 Y CB -0.663 37.905 38.460 0.179 0.000 0.981 179 Y HN 0.108 nan 8.280 nan 0.000 0.507 180 G N -0.456 108.437 108.800 0.156 0.000 2.422 180 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 180 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 180 G C 1.840 176.554 174.900 -0.309 0.000 1.140 180 G CA 0.815 45.711 45.100 -0.340 0.000 0.775 180 G HN 0.611 nan 8.290 nan 0.000 0.545 181 A N 1.088 123.847 122.820 -0.101 0.000 1.940 181 A HA 0.234 4.554 4.320 0.000 0.000 0.219 181 A C 2.751 180.384 177.584 0.082 0.000 1.176 181 A CA 2.286 54.341 52.037 0.030 0.000 0.631 181 A CB -0.611 18.483 19.000 0.155 0.000 0.814 181 A HN 0.680 nan 8.150 nan 0.000 0.446 182 A N -0.353 122.402 122.820 -0.107 0.000 1.855 182 A HA 0.092 4.412 4.320 0.000 0.000 0.213 182 A C 2.225 179.713 177.584 -0.160 0.000 1.195 182 A CA 1.917 53.871 52.037 -0.139 0.000 0.610 182 A CB -1.020 17.810 19.000 -0.284 0.000 0.837 182 A HN 1.115 nan 8.150 nan 0.000 0.444 183 V N -2.507 117.233 119.914 -0.290 0.000 3.235 183 V HA 0.050 4.171 4.120 0.000 0.000 0.259 183 V C 1.228 177.137 176.094 -0.307 0.000 1.133 183 V CA 1.861 63.981 62.300 -0.300 0.000 1.128 183 V CB -0.852 30.738 31.823 -0.388 0.000 0.757 183 V HN 0.540 nan 8.190 nan 0.000 0.469 184 N N 0.280 118.753 118.700 -0.378 0.000 2.646 184 N HA 0.022 4.762 4.740 0.000 0.000 0.214 184 N C 1.708 177.088 175.510 -0.217 0.000 1.042 184 N CA 0.964 53.788 53.050 -0.377 0.000 0.925 184 N CB 0.174 38.269 38.487 -0.653 0.000 1.383 184 N HN 0.331 nan 8.380 nan 0.000 0.439 185 T N 0.698 115.154 114.554 -0.163 0.000 2.698 185 T HA 0.028 4.378 4.350 0.000 0.000 0.260 185 T C 2.033 176.733 174.700 0.000 0.000 1.044 185 T CA 1.253 63.320 62.100 -0.055 0.000 1.149 185 T CB -0.280 68.590 68.868 0.004 0.000 0.864 185 T HN 0.232 nan 8.240 nan 0.000 0.419 186 A N 0.880 123.720 122.820 0.032 0.000 1.898 186 A HA 0.121 4.441 4.320 0.000 0.000 0.214 186 A C 1.080 178.599 177.584 -0.107 0.000 1.183 186 A CA 0.852 52.894 52.037 0.008 0.000 0.622 186 A CB -0.321 18.681 19.000 0.003 0.000 0.824 186 A HN 0.521 nan 8.150 nan 0.000 0.444 187 K N -0.715 119.600 120.400 -0.141 0.000 3.096 187 K HA -0.169 4.151 4.320 0.000 0.000 0.266 187 K C -0.244 176.235 176.600 -0.202 0.000 1.043 187 K CA 0.551 56.753 56.287 -0.141 0.000 0.758 187 K CB -2.115 30.342 32.500 -0.071 0.000 1.260 187 K HN 0.745 nan 8.250 nan 0.000 0.481 188 L N -1.093 119.890 121.223 -0.400 0.000 2.514 188 L HA 0.164 4.504 4.340 0.000 0.000 0.280 188 L C 0.343 177.125 176.870 -0.145 0.000 1.223 188 L CA -0.051 54.475 54.840 -0.524 0.000 0.864 188 L CB 0.506 42.190 42.059 -0.624 0.000 1.118 188 L HN -0.033 nan 8.230 nan 0.000 0.494 189 E N 2.975 123.170 120.200 -0.009 0.000 2.283 189 E HA 0.436 4.786 4.350 0.000 0.000 0.267 189 E C -2.343 174.275 176.600 0.030 0.000 1.045 189 E CA -1.807 54.606 56.400 0.022 0.000 0.884 189 E CB 0.254 29.981 29.700 0.044 0.000 1.106 189 E HN 0.536 nan 8.360 nan 0.000 0.408 190 P HA 0.058 nan 4.420 nan 0.000 0.265 190 P C 0.472 177.790 177.300 0.030 0.000 1.193 190 P CA 1.036 64.149 63.100 0.022 0.000 0.765 190 P CB 0.566 32.274 31.700 0.013 0.000 0.823 191 G N 1.463 110.287 108.800 0.040 0.000 2.175 191 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 191 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 191 G C 0.437 175.380 174.900 0.071 0.000 0.982 191 G CA -0.045 45.081 45.100 0.042 0.000 0.641 191 G HN 0.571 nan 8.290 nan 0.000 0.527 192 S N -0.468 115.297 115.700 0.108 0.000 2.568 192 S HA 0.431 4.901 4.470 0.000 0.000 0.282 192 S C 0.574 175.286 174.600 0.187 0.000 1.338 192 S CA 0.032 58.346 58.200 0.189 0.000 1.045 192 S CB 1.920 65.300 63.200 0.300 0.000 0.873 192 S HN 0.713 nan 8.310 nan 0.000 0.516 193 V N 2.923 122.966 119.914 0.215 0.000 2.370 193 V HA 0.343 4.463 4.120 0.000 0.000 0.279 193 V C -0.003 176.234 176.094 0.238 0.000 1.029 193 V CA -0.520 61.890 62.300 0.183 0.000 0.870 193 V CB 0.416 32.333 31.823 0.157 0.000 0.984 193 V HN 1.025 nan 8.190 nan 0.000 0.451 194 C N 3.693 123.127 119.300 0.223 0.000 2.667 194 C HA 0.969 5.429 4.460 0.000 0.000 0.323 194 C C 0.357 175.469 174.990 0.203 0.000 1.214 194 C CA -0.873 58.321 59.018 0.293 0.000 1.721 194 C CB 1.456 29.424 27.740 0.381 0.000 2.275 194 C HN 0.955 nan 8.230 nan 0.000 0.491 195 A N 1.010 123.979 122.820 0.248 0.000 2.374 195 A HA 0.812 5.132 4.320 0.000 0.000 0.305 195 A C -1.312 176.409 177.584 0.229 0.000 1.053 195 A CA -0.304 51.796 52.037 0.104 0.000 0.726 195 A CB 1.021 20.039 19.000 0.030 0.000 1.229 195 A HN 0.768 nan 8.150 nan 0.000 0.431 196 V N 2.653 122.599 119.914 0.053 0.000 2.376 196 V HA 0.395 4.515 4.120 0.000 0.000 0.287 196 V C -1.233 174.874 176.094 0.022 0.000 1.015 196 V CA -0.258 62.144 62.300 0.171 0.000 0.834 196 V CB 0.788 32.668 31.823 0.096 0.000 1.001 196 V HN 0.703 nan 8.190 nan 0.000 0.428 197 F N 3.049 123.094 119.950 0.159 0.000 2.390 197 F HA 0.708 5.235 4.527 0.000 0.000 0.361 197 F C 0.967 176.842 175.800 0.124 0.000 1.124 197 F CA -0.032 58.044 58.000 0.128 0.000 1.149 197 F CB 1.321 40.391 39.000 0.116 0.000 1.160 197 F HN 0.760 nan 8.300 nan 0.000 0.501 198 G N 4.048 112.989 108.800 0.236 0.000 3.434 198 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 198 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 198 G C -0.752 174.233 174.900 0.143 0.000 1.099 198 G CA -1.103 44.110 45.100 0.188 0.000 0.931 198 G HN 0.682 nan 8.290 nan 0.000 0.520 199 L N 2.623 123.924 121.223 0.130 0.000 3.094 199 L HA 0.433 4.773 4.340 0.000 0.000 0.254 199 L C 1.599 178.509 176.870 0.068 0.000 1.298 199 L CA 0.129 55.027 54.840 0.096 0.000 1.050 199 L CB 0.087 42.232 42.059 0.143 0.000 1.420 199 L HN 0.740 nan 8.230 nan 0.000 0.548 200 G N -0.639 108.211 108.800 0.084 0.000 2.509 200 G HA2 0.343 4.303 3.960 0.000 0.000 0.269 200 G HA3 0.343 4.303 3.960 0.000 0.000 0.269 200 G C 1.057 176.003 174.900 0.076 0.000 1.416 200 G CA 0.218 45.369 45.100 0.085 0.000 1.052 200 G HN 0.226 nan 8.290 nan 0.000 0.542 201 G N -1.190 107.679 108.800 0.115 0.000 2.469 201 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 201 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 201 G C 1.664 176.656 174.900 0.154 0.000 1.150 201 G CA 1.542 46.760 45.100 0.196 0.000 0.763 201 G HN 0.418 nan 8.290 nan 0.000 0.561 202 V N 1.461 121.438 119.914 0.104 0.000 2.295 202 V HA -0.059 4.061 4.120 0.000 0.000 0.246 202 V C 3.156 179.297 176.094 0.079 0.000 1.049 202 V CA 2.034 64.390 62.300 0.092 0.000 1.024 202 V CB -1.129 30.763 31.823 0.115 0.000 0.648 202 V HN 0.446 nan 8.190 nan 0.000 0.447 203 G N -0.263 108.582 108.800 0.075 0.000 2.422 203 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 203 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 203 G C 1.594 176.475 174.900 -0.032 0.000 1.146 203 G CA 0.898 46.026 45.100 0.046 0.000 0.769 203 G HN 0.464 nan 8.290 nan 0.000 0.547 204 L N 0.534 121.696 121.223 -0.102 0.000 2.093 204 L HA -0.031 4.309 4.340 0.000 0.000 0.208 204 L C 3.360 180.096 176.870 -0.224 0.000 1.085 204 L CA 0.920 55.519 54.840 -0.401 0.000 0.755 204 L CB -0.333 41.175 42.059 -0.918 0.000 0.904 204 L HN 0.313 nan 8.230 nan 0.000 0.435 205 A N -0.484 122.391 122.820 0.092 0.000 1.969 205 A HA -0.102 4.218 4.320 0.000 0.000 0.218 205 A C 2.322 179.987 177.584 0.135 0.000 1.169 205 A CA 1.321 53.493 52.037 0.226 0.000 0.635 205 A CB -0.603 18.477 19.000 0.133 0.000 0.810 205 A HN 0.184 nan 8.150 nan 0.000 0.445 206 V N 0.253 120.169 119.914 0.004 0.000 2.307 206 V HA -0.258 3.862 4.120 0.000 0.000 0.245 206 V C 2.408 178.414 176.094 -0.147 0.000 1.045 206 V CA 1.981 64.178 62.300 -0.170 0.000 1.024 206 V CB -0.651 30.977 31.823 -0.325 0.000 0.651 206 V HN 0.576 nan 8.190 nan 0.000 0.449 207 I N -0.537 119.994 120.570 -0.064 0.000 2.208 207 I HA -0.359 3.811 4.170 0.000 0.000 0.245 207 I C 2.538 178.716 176.117 0.103 0.000 1.097 207 I CA 2.197 63.500 61.300 0.004 0.000 1.363 207 I CB -0.323 37.697 38.000 0.034 0.000 1.051 207 I HN 0.339 nan 8.210 nan 0.000 0.413 208 M N 0.684 120.403 119.600 0.198 0.000 2.108 208 M HA -0.182 4.298 4.480 0.000 0.000 0.261 208 M C 2.134 178.597 176.300 0.271 0.000 1.066 208 M CA 2.355 57.832 55.300 0.295 0.000 1.107 208 M CB -0.455 32.388 32.600 0.405 0.000 1.356 208 M HN 0.282 nan 8.290 nan 0.000 0.406 209 G N -0.731 108.245 108.800 0.294 0.000 2.403 209 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 209 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 209 G C 1.381 176.330 174.900 0.082 0.000 1.154 209 G CA 0.897 46.166 45.100 0.283 0.000 0.784 209 G HN 0.574 nan 8.290 nan 0.000 0.538 210 C N 0.052 119.354 119.300 0.003 0.000 2.425 210 C HA 0.073 4.533 4.460 0.000 0.000 0.277 210 C C 2.697 177.715 174.990 0.047 0.000 1.280 210 C CA 1.108 60.124 59.018 -0.004 0.000 1.744 210 C CB -0.521 27.210 27.740 -0.015 0.000 1.989 210 C HN 0.548 nan 8.230 nan 0.000 0.491 211 K N 0.790 121.236 120.400 0.077 0.000 2.057 211 K HA -0.096 4.224 4.320 0.000 0.000 0.206 211 K C 1.873 178.523 176.600 0.083 0.000 1.050 211 K CA 1.191 57.524 56.287 0.077 0.000 0.935 211 K CB -0.123 32.429 32.500 0.086 0.000 0.715 211 K HN 0.287 nan 8.250 nan 0.000 0.439 212 V N 1.302 121.290 119.914 0.124 0.000 2.407 212 V HA -0.214 3.906 4.120 0.000 0.000 0.248 212 V C 2.240 178.389 176.094 0.091 0.000 1.055 212 V CA 1.986 64.368 62.300 0.137 0.000 1.049 212 V CB -0.449 31.532 31.823 0.265 0.000 0.662 212 V HN 0.484 nan 8.190 nan 0.000 0.455 213 A N -0.792 122.066 122.820 0.063 0.000 2.167 213 A HA 0.351 4.671 4.320 0.000 0.000 0.214 213 A C 1.889 179.488 177.584 0.025 0.000 1.151 213 A CA 1.085 53.136 52.037 0.023 0.000 0.735 213 A CB -0.408 18.581 19.000 -0.019 0.000 0.802 213 A HN 1.284 nan 8.150 nan 0.000 0.467 214 G N -1.786 107.036 108.800 0.037 0.000 2.142 214 G HA2 0.152 4.112 3.960 0.000 0.000 0.225 214 G HA3 0.152 4.112 3.960 0.000 0.000 0.225 214 G C 0.349 175.274 174.900 0.040 0.000 1.015 214 G CA 0.195 45.316 45.100 0.035 0.000 0.716 214 G HN 1.549 nan 8.290 nan 0.000 0.508 215 A N 0.241 123.091 122.820 0.049 0.000 2.531 215 A HA 0.632 4.952 4.320 0.000 0.000 0.236 215 A C 1.754 179.374 177.584 0.060 0.000 1.062 215 A CA 1.305 53.383 52.037 0.068 0.000 0.760 215 A CB 0.323 19.373 19.000 0.084 0.000 0.995 215 A HN 1.790 nan 8.150 nan 0.000 0.501 216 S N 2.208 117.947 115.700 0.066 0.000 2.425 216 S HA 0.103 4.573 4.470 0.000 0.000 0.225 216 S C 0.789 175.421 174.600 0.052 0.000 1.024 216 S CA 0.435 58.666 58.200 0.052 0.000 0.951 216 S CB 0.035 63.264 63.200 0.050 0.000 0.796 216 S HN 0.723 nan 8.310 nan 0.000 0.498 217 R N -0.003 120.537 120.500 0.067 0.000 2.621 217 R HA 0.658 4.998 4.340 0.000 0.000 0.284 217 R C -1.622 174.720 176.300 0.071 0.000 0.998 217 R CA -0.444 55.692 56.100 0.059 0.000 0.895 217 R CB 1.948 32.283 30.300 0.059 0.000 1.195 217 R HN 0.244 nan 8.270 nan 0.000 0.450 218 I N 4.545 125.144 120.570 0.048 0.000 2.517 218 I HA 0.327 4.497 4.170 0.000 0.000 0.280 218 I C -0.560 175.560 176.117 0.006 0.000 1.061 218 I CA -0.467 60.863 61.300 0.049 0.000 1.091 218 I CB 1.648 39.676 38.000 0.046 0.000 1.205 218 I HN 0.444 nan 8.210 nan 0.000 0.459 219 I N 5.355 125.919 120.570 -0.009 0.000 2.301 219 I HA 0.336 4.506 4.170 0.000 0.000 0.292 219 I C 1.014 177.055 176.117 -0.127 0.000 1.046 219 I CA -0.185 61.069 61.300 -0.077 0.000 1.282 219 I CB 1.089 39.034 38.000 -0.091 0.000 1.409 219 I HN 0.566 nan 8.210 nan 0.000 0.484 220 G N 5.713 114.425 108.800 -0.148 0.000 2.395 220 G HA2 0.529 4.489 3.960 0.000 0.000 0.283 220 G HA3 0.529 4.489 3.960 0.000 0.000 0.283 220 G C -0.611 174.164 174.900 -0.208 0.000 1.178 220 G CA -0.234 44.778 45.100 -0.146 0.000 0.837 220 G HN 0.370 nan 8.290 nan 0.000 0.518 221 V N 2.946 122.758 119.914 -0.170 0.000 2.483 221 V HA 0.564 4.684 4.120 0.000 0.000 0.297 221 V C -0.914 175.243 176.094 0.106 0.000 1.027 221 V CA -0.719 61.505 62.300 -0.126 0.000 0.855 221 V CB 1.789 33.339 31.823 -0.457 0.000 0.995 221 V HN 0.820 nan 8.190 nan 0.000 0.424 222 D N 2.640 123.212 120.400 0.287 0.000 2.769 222 D HA 0.323 4.963 4.640 0.000 0.000 0.219 222 D C 0.514 176.973 176.300 0.265 0.000 1.245 222 D CA -0.475 53.698 54.000 0.288 0.000 0.801 222 D CB 2.421 43.405 40.800 0.306 0.000 1.598 222 D HN 0.501 nan 8.370 nan 0.000 0.485 223 I N -0.181 120.485 120.570 0.161 0.000 3.291 223 I HA 0.189 4.359 4.170 0.000 0.000 0.279 223 I C 0.505 176.629 176.117 0.011 0.000 1.294 223 I CA 0.137 61.503 61.300 0.111 0.000 1.428 223 I CB -0.083 37.978 38.000 0.101 0.000 1.070 223 I HN -0.035 nan 8.210 nan 0.000 0.478 224 N N 2.933 121.605 118.700 -0.047 0.000 2.546 224 N HA 0.118 4.859 4.740 0.000 0.000 0.238 224 N C 0.866 176.105 175.510 -0.451 0.000 0.984 224 N CA -0.465 52.494 53.050 -0.152 0.000 0.935 224 N CB 1.060 39.506 38.487 -0.069 0.000 1.122 224 N HN 0.388 nan 8.380 nan 0.000 0.510 225 K N 1.438 121.457 120.400 -0.634 0.000 2.360 225 K HA -0.059 4.261 4.320 0.000 0.000 0.201 225 K C -0.031 176.102 176.600 -0.778 0.000 1.046 225 K CA 0.906 56.425 56.287 -1.281 0.000 0.945 225 K CB 0.281 32.374 32.500 -0.679 0.000 0.750 225 K HN 0.253 nan 8.250 nan 0.000 0.464 226 D N 1.431 121.610 120.400 -0.370 0.000 2.350 226 D HA -0.063 4.577 4.640 0.000 0.000 0.216 226 D C 1.186 177.423 176.300 -0.105 0.000 0.968 226 D CA 0.740 54.638 54.000 -0.170 0.000 0.894 226 D CB 0.201 40.949 40.800 -0.088 0.000 0.909 226 D HN 0.234 nan 8.370 nan 0.000 0.520 227 K N -0.014 120.297 120.400 -0.149 0.000 2.400 227 K HA 0.040 4.360 4.320 0.000 0.000 0.194 227 K C 1.592 178.318 176.600 0.211 0.000 1.033 227 K CA -0.043 56.261 56.287 0.029 0.000 1.021 227 K CB -0.055 32.480 32.500 0.058 0.000 0.808 227 K HN 0.135 nan 8.250 nan 0.000 0.505 228 F N 1.679 121.650 119.950 0.034 0.000 2.134 228 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 228 F C 2.476 178.298 175.800 0.037 0.000 1.097 228 F CA 0.398 58.418 58.000 0.033 0.000 1.264 228 F CB -1.412 37.607 39.000 0.032 0.000 1.001 228 F HN -0.018 nan 8.300 nan 0.000 0.479 229 A N 0.256 123.212 122.820 0.226 0.000 1.873 229 A HA -0.264 4.056 4.320 0.000 0.000 0.218 229 A C 2.436 180.094 177.584 0.122 0.000 1.193 229 A CA 2.149 54.269 52.037 0.137 0.000 0.629 229 A CB -0.951 18.102 19.000 0.089 0.000 0.826 229 A HN 0.319 nan 8.150 nan 0.000 0.447 230 R N -0.610 119.968 120.500 0.130 0.000 2.115 230 R HA -0.032 4.308 4.340 0.000 0.000 0.230 230 R C 2.260 178.704 176.300 0.239 0.000 1.111 230 R CA 1.277 57.475 56.100 0.163 0.000 0.976 230 R CB -0.382 30.006 30.300 0.147 0.000 0.870 230 R HN 0.463 nan 8.270 nan 0.000 0.445 231 A N 1.202 124.129 122.820 0.178 0.000 1.902 231 A HA -0.172 4.148 4.320 0.000 0.000 0.217 231 A C 1.892 179.565 177.584 0.149 0.000 1.181 231 A CA 1.531 53.657 52.037 0.148 0.000 0.623 231 A CB -0.288 18.783 19.000 0.119 0.000 0.818 231 A HN 0.322 nan 8.150 nan 0.000 0.443 232 K N -0.371 120.097 120.400 0.113 0.000 2.148 232 K HA -0.120 4.200 4.320 0.000 0.000 0.204 232 K C 1.872 178.510 176.600 0.063 0.000 1.050 232 K CA 1.395 57.724 56.287 0.070 0.000 0.942 232 K CB -0.157 32.373 32.500 0.050 0.000 0.724 232 K HN 0.620 nan 8.250 nan 0.000 0.446 233 E N 0.053 120.293 120.200 0.067 0.000 2.110 233 E HA -0.153 4.197 4.350 0.000 0.000 0.193 233 E C 1.588 178.137 176.600 -0.085 0.000 0.988 233 E CA 1.039 57.425 56.400 -0.022 0.000 0.804 233 E CB -0.091 29.576 29.700 -0.056 0.000 0.745 233 E HN 0.236 nan 8.360 nan 0.000 0.458 234 F N -0.803 119.114 119.950 -0.055 0.000 2.558 234 F HA 0.069 4.596 4.527 0.000 0.000 0.298 234 F C 1.700 177.484 175.800 -0.026 0.000 1.119 234 F CA 1.049 59.013 58.000 -0.060 0.000 1.451 234 F CB 0.869 39.819 39.000 -0.085 0.000 1.091 234 F HN 0.138 nan 8.300 nan 0.000 0.563 235 G N -0.879 107.998 108.800 0.128 0.000 2.425 235 G HA2 0.000 3.960 3.960 0.000 0.000 0.177 235 G HA3 0.000 3.960 3.960 0.000 0.000 0.177 235 G C 0.186 175.122 174.900 0.061 0.000 0.999 235 G CA -0.422 44.725 45.100 0.079 0.000 0.723 235 G HN 0.429 nan 8.290 nan 0.000 0.491 236 A N 1.156 124.013 122.820 0.062 0.000 2.520 236 A HA 0.542 4.862 4.320 0.000 0.000 0.245 236 A C 1.669 179.256 177.584 0.005 0.000 1.072 236 A CA 1.675 53.725 52.037 0.022 0.000 0.761 236 A CB 0.234 19.234 19.000 0.001 0.000 1.004 236 A HN 1.326 nan 8.150 nan 0.000 0.499 237 T N -0.069 114.483 114.554 -0.003 0.000 3.054 237 T HA 0.230 4.580 4.350 0.000 0.000 0.259 237 T C 0.434 175.117 174.700 -0.028 0.000 1.092 237 T CA 1.002 63.099 62.100 -0.005 0.000 1.121 237 T CB -0.056 68.816 68.868 0.007 0.000 0.912 237 T HN 0.728 nan 8.240 nan 0.000 0.489 238 E N -1.058 119.107 120.200 -0.058 0.000 2.392 238 E HA 0.581 4.931 4.350 0.000 0.000 0.279 238 E C -1.830 174.653 176.600 -0.195 0.000 0.964 238 E CA -0.980 55.360 56.400 -0.100 0.000 0.777 238 E CB 2.412 32.070 29.700 -0.071 0.000 1.249 238 E HN 0.128 nan 8.360 nan 0.000 0.449 239 C N 2.456 121.560 119.300 -0.328 0.000 2.535 239 C HA 0.671 5.131 4.460 0.000 0.000 0.319 239 C C -0.700 173.892 174.990 -0.663 0.000 1.171 239 C CA -0.599 58.012 59.018 -0.679 0.000 1.394 239 C CB 0.195 27.197 27.740 -1.230 0.000 1.990 239 C HN 0.612 nan 8.230 nan 0.000 0.466 240 I N 1.132 121.429 120.570 -0.454 0.000 2.689 240 I HA 0.645 4.815 4.170 0.000 0.000 0.299 240 I C -0.953 175.295 176.117 0.219 0.000 1.059 240 I CA -0.374 60.903 61.300 -0.038 0.000 1.055 240 I CB 1.919 39.975 38.000 0.094 0.000 1.243 240 I HN 0.480 nan 8.210 nan 0.000 0.425 241 N N 5.393 124.360 118.700 0.444 0.000 2.446 241 N HA 0.467 5.207 4.740 0.000 0.000 0.265 241 N C -2.169 173.596 175.510 0.425 0.000 0.975 241 N CA -2.541 50.776 53.050 0.444 0.000 0.928 241 N CB 1.926 40.634 38.487 0.369 0.000 1.160 241 N HN 0.351 nan 8.380 nan 0.000 0.495 242 P HA -0.135 nan 4.420 nan 0.000 0.217 242 P C 0.605 178.105 177.300 0.334 0.000 1.148 242 P CA 1.392 64.699 63.100 0.345 0.000 0.828 242 P CB 0.331 32.167 31.700 0.227 0.000 0.783 243 Q N -1.101 118.831 119.800 0.221 0.000 2.436 243 Q HA -0.108 4.232 4.340 0.000 0.000 0.209 243 Q C 0.919 176.964 176.000 0.075 0.000 0.965 243 Q CA 0.730 56.614 55.803 0.135 0.000 0.910 243 Q CB -0.322 28.471 28.738 0.091 0.000 0.980 243 Q HN 0.332 nan 8.270 nan 0.000 0.491 244 D N -0.585 119.833 120.400 0.030 0.000 2.349 244 D HA 0.028 4.668 4.640 0.000 0.000 0.215 244 D C -0.406 175.626 176.300 -0.447 0.000 1.016 244 D CA 0.528 54.379 54.000 -0.248 0.000 0.870 244 D CB 0.271 40.812 40.800 -0.431 0.000 0.917 244 D HN 0.055 nan 8.370 nan 0.000 0.524 245 F N -0.277 119.700 119.950 0.046 0.000 2.492 245 F HA 0.277 4.804 4.527 -0.000 0.000 0.327 245 F C 1.616 177.436 175.800 0.034 0.000 1.079 245 F CA -0.829 57.193 58.000 0.037 0.000 0.967 245 F CB 1.771 40.794 39.000 0.038 0.000 1.169 245 F HN -0.372 nan 8.300 nan 0.000 0.472 246 S N -0.265 115.558 115.700 0.205 0.000 2.458 246 S HA 0.002 4.472 4.470 0.000 0.000 0.223 246 S C 0.473 175.143 174.600 0.116 0.000 1.019 246 S CA 0.086 58.360 58.200 0.123 0.000 0.937 246 S CB -0.204 63.045 63.200 0.081 0.000 0.788 246 S HN 0.560 nan 8.310 nan 0.000 0.511 247 K N 1.445 121.927 120.400 0.136 0.000 2.106 247 K HA 0.511 4.831 4.320 0.000 0.000 0.246 247 K C -3.283 173.356 176.600 0.064 0.000 0.987 247 K CA -2.259 54.075 56.287 0.080 0.000 0.904 247 K CB -0.262 32.272 32.500 0.056 0.000 1.071 247 K HN -0.226 nan 8.250 nan 0.000 0.453 248 P HA -0.081 nan 4.420 nan 0.000 0.265 248 P C 0.508 177.805 177.300 -0.006 0.000 1.187 248 P CA -0.147 62.966 63.100 0.021 0.000 0.766 248 P CB 0.277 31.980 31.700 0.004 0.000 0.820 249 I N 2.855 123.435 120.570 0.017 0.000 2.335 249 I HA -0.278 3.892 4.170 0.000 0.000 0.251 249 I C 2.061 178.173 176.117 -0.009 0.000 1.129 249 I CA 1.594 62.890 61.300 -0.007 0.000 1.402 249 I CB -0.588 37.493 38.000 0.135 0.000 1.069 249 I HN 0.399 nan 8.210 nan 0.000 0.424 250 Q N -0.013 119.793 119.800 0.011 0.000 2.167 250 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 250 Q C 1.827 177.794 176.000 -0.055 0.000 0.970 250 Q CA 1.745 57.544 55.803 -0.008 0.000 0.855 250 Q CB -0.822 27.891 28.738 -0.043 0.000 0.911 250 Q HN 0.603 nan 8.270 nan 0.000 0.438 251 E N 0.744 120.907 120.200 -0.063 0.000 2.106 251 E HA -0.085 4.265 4.350 0.000 0.000 0.192 251 E C 2.239 178.776 176.600 -0.104 0.000 0.984 251 E CA 1.130 57.487 56.400 -0.071 0.000 0.806 251 E CB 0.104 29.776 29.700 -0.047 0.000 0.750 251 E HN 0.150 nan 8.360 nan 0.000 0.458 252 V N 1.420 121.231 119.914 -0.171 0.000 2.295 252 V HA -0.263 3.857 4.120 0.000 0.000 0.246 252 V C 2.302 178.260 176.094 -0.227 0.000 1.049 252 V CA 1.507 63.624 62.300 -0.304 0.000 1.024 252 V CB -0.398 30.994 31.823 -0.717 0.000 0.648 252 V HN 0.259 nan 8.190 nan 0.000 0.447 253 L N -0.767 120.351 121.223 -0.174 0.000 2.046 253 L HA -0.171 4.169 4.340 0.000 0.000 0.208 253 L C 2.341 179.163 176.870 -0.080 0.000 1.077 253 L CA 1.597 56.371 54.840 -0.110 0.000 0.747 253 L CB -0.460 41.571 42.059 -0.047 0.000 0.896 253 L HN 0.263 nan 8.230 nan 0.000 0.432 254 I N -0.265 120.252 120.570 -0.088 0.000 2.226 254 I HA -0.315 3.855 4.170 0.000 0.000 0.245 254 I C 2.617 178.686 176.117 -0.080 0.000 1.100 254 I CA 1.478 62.718 61.300 -0.101 0.000 1.374 254 I CB -0.246 37.683 38.000 -0.119 0.000 1.057 254 I HN 0.354 nan 8.210 nan 0.000 0.413 255 E N 1.617 121.775 120.200 -0.070 0.000 2.072 255 E HA -0.240 4.110 4.350 0.000 0.000 0.191 255 E C 2.281 178.865 176.600 -0.026 0.000 0.985 255 E CA 1.337 57.710 56.400 -0.044 0.000 0.801 255 E CB -0.064 29.615 29.700 -0.034 0.000 0.750 255 E HN 0.540 nan 8.360 nan 0.000 0.452 256 M N -0.603 118.976 119.600 -0.035 0.000 2.618 256 M HA 0.113 4.593 4.480 0.000 0.000 0.240 256 M C 1.028 177.329 176.300 0.002 0.000 1.123 256 M CA 1.265 56.557 55.300 -0.013 0.000 1.060 256 M CB 0.217 32.803 32.600 -0.023 0.000 1.535 256 M HN -0.006 nan 8.290 nan 0.000 0.507 257 T N -4.358 110.197 114.554 0.002 0.000 3.170 257 T HA 0.182 4.532 4.350 0.000 0.000 0.288 257 T C 0.131 174.865 174.700 0.055 0.000 0.992 257 T CA 0.066 62.188 62.100 0.037 0.000 0.909 257 T CB -0.196 68.702 68.868 0.049 0.000 1.133 257 T HN 0.463 nan 8.240 nan 0.000 0.530 258 D N 0.665 121.077 120.400 0.020 0.000 2.697 258 D HA -0.064 4.576 4.640 0.000 0.000 0.238 258 D C 1.135 177.422 176.300 -0.022 0.000 1.152 258 D CA 1.836 55.847 54.000 0.020 0.000 0.666 258 D CB -1.369 39.470 40.800 0.066 0.000 1.037 258 D HN 0.955 nan 8.370 nan 0.000 0.423 259 G N -1.370 107.341 108.800 -0.149 0.000 2.624 259 G HA2 0.423 4.383 3.960 0.000 0.000 0.190 259 G HA3 0.423 4.383 3.960 0.000 0.000 0.190 259 G C 1.006 175.589 174.900 -0.528 0.000 1.008 259 G CA 0.574 45.400 45.100 -0.457 0.000 0.731 259 G HN 1.710 nan 8.290 nan 0.000 0.478 260 G N -1.551 107.119 108.800 -0.216 0.000 2.357 260 G HA2 0.499 4.459 3.960 0.000 0.000 0.643 260 G HA3 0.499 4.459 3.960 0.000 0.000 0.643 260 G C -0.103 174.816 174.900 0.031 0.000 1.358 260 G CA 0.222 45.242 45.100 -0.132 0.000 0.986 260 G HN 1.821 nan 8.290 nan 0.000 0.620 261 V N -1.297 118.633 119.914 0.026 0.000 2.953 261 V HA 0.604 4.724 4.120 0.000 0.000 0.304 261 V C 1.007 177.135 176.094 0.057 0.000 1.073 261 V CA 0.614 62.964 62.300 0.083 0.000 1.064 261 V CB 1.540 33.421 31.823 0.096 0.000 1.047 261 V HN 0.659 nan 8.190 nan 0.000 0.478 262 D N 0.224 120.692 120.400 0.113 0.000 2.162 262 D HA 0.070 4.710 4.640 0.000 0.000 0.203 262 D C -0.177 175.869 176.300 -0.422 0.000 0.967 262 D CA 1.941 55.938 54.000 -0.005 0.000 0.840 262 D CB -0.031 40.848 40.800 0.132 0.000 0.972 262 D HN 0.723 nan 8.370 nan 0.000 0.482 263 Y N -0.675 119.668 120.300 0.071 0.000 2.470 263 Y HA 0.328 4.878 4.550 0.000 0.000 0.341 263 Y C -0.142 175.697 175.900 -0.103 0.000 1.021 263 Y CA -1.117 56.935 58.100 -0.081 0.000 1.025 263 Y CB 2.109 40.532 38.460 -0.060 0.000 1.266 263 Y HN -0.282 nan 8.280 nan 0.000 0.448 264 S N 1.769 117.380 115.700 -0.149 0.000 2.542 264 S HA 0.879 5.349 4.470 0.000 0.000 0.293 264 S C -1.528 172.927 174.600 -0.242 0.000 1.089 264 S CA -0.740 57.480 58.200 0.034 0.000 0.961 264 S CB 1.409 64.711 63.200 0.170 0.000 1.062 264 S HN 0.355 nan 8.310 nan 0.000 0.483 265 F N 0.664 120.798 119.950 0.307 0.000 2.539 265 F HA 0.483 5.010 4.527 0.000 0.000 0.318 265 F C 0.203 176.179 175.800 0.293 0.000 1.135 265 F CA -0.661 57.486 58.000 0.245 0.000 0.915 265 F CB 1.898 41.011 39.000 0.188 0.000 1.176 265 F HN 0.609 nan 8.300 nan 0.000 0.440 266 E N 2.639 123.037 120.200 0.330 0.000 2.081 266 E HA 0.326 4.676 4.350 0.000 0.000 0.281 266 E C -0.931 175.806 176.600 0.228 0.000 0.986 266 E CA -0.102 56.440 56.400 0.236 0.000 0.796 266 E CB 1.195 30.945 29.700 0.083 0.000 1.085 266 E HN 0.805 nan 8.360 nan 0.000 0.398 267 C N 5.959 125.404 119.300 0.241 0.000 2.624 267 C HA 0.424 4.884 4.460 0.000 0.000 0.263 267 C C 1.435 176.512 174.990 0.146 0.000 1.587 267 C CA -0.372 58.756 59.018 0.184 0.000 1.718 267 C CB -1.202 26.648 27.740 0.183 0.000 3.050 267 C HN 0.704 nan 8.230 nan 0.000 0.517 268 I N 0.049 120.688 120.570 0.117 0.000 4.033 268 I HA 0.320 4.490 4.170 0.000 0.000 0.296 268 I C 1.893 178.013 176.117 0.005 0.000 1.210 268 I CA 0.987 62.330 61.300 0.072 0.000 1.341 268 I CB 0.072 38.129 38.000 0.096 0.000 1.369 268 I HN 0.379 nan 8.210 nan 0.000 0.453 269 G N 2.332 111.137 108.800 0.008 0.000 2.134 269 G HA2 -0.223 3.737 3.960 0.000 0.000 0.209 269 G HA3 -0.223 3.737 3.960 0.000 0.000 0.209 269 G C -0.128 174.753 174.900 -0.032 0.000 0.993 269 G CA -0.195 44.885 45.100 -0.034 0.000 0.669 269 G HN 0.298 nan 8.290 nan 0.000 0.519 270 N N 0.809 119.506 118.700 -0.005 0.000 2.457 270 N HA 0.378 5.118 4.740 0.000 0.000 0.250 270 N C 1.845 177.356 175.510 0.002 0.000 0.982 270 N CA 0.253 53.304 53.050 0.002 0.000 0.941 270 N CB 1.721 40.221 38.487 0.022 0.000 1.120 270 N HN 0.587 nan 8.380 nan 0.000 0.505 271 V N 2.746 122.660 119.914 -0.001 0.000 2.568 271 V HA -0.163 3.957 4.120 0.000 0.000 0.253 271 V C 1.814 177.927 176.094 0.032 0.000 1.072 271 V CA 1.380 63.685 62.300 0.009 0.000 1.084 271 V CB -0.488 31.334 31.823 -0.002 0.000 0.676 271 V HN 0.518 nan 8.190 nan 0.000 0.469 272 K N 0.423 120.836 120.400 0.021 0.000 2.103 272 K HA 0.051 4.371 4.320 0.000 0.000 0.204 272 K C 2.107 178.704 176.600 -0.006 0.000 1.052 272 K CA 1.403 57.702 56.287 0.020 0.000 0.945 272 K CB -0.276 32.236 32.500 0.021 0.000 0.722 272 K HN 0.479 nan 8.250 nan 0.000 0.443 273 V N 1.637 121.538 119.914 -0.022 0.000 2.667 273 V HA -0.173 3.947 4.120 0.000 0.000 0.252 273 V C 2.159 178.137 176.094 -0.194 0.000 1.065 273 V CA 1.328 63.565 62.300 -0.105 0.000 1.083 273 V CB -0.415 31.379 31.823 -0.049 0.000 0.692 273 V HN 0.335 nan 8.190 nan 0.000 0.468 274 M N -0.213 119.359 119.600 -0.046 0.000 2.117 274 M HA -0.197 4.283 4.480 0.000 0.000 0.262 274 M C 2.445 178.827 176.300 0.137 0.000 1.065 274 M CA 1.880 57.220 55.300 0.066 0.000 1.114 274 M CB -0.614 32.078 32.600 0.154 0.000 1.361 274 M HN 0.255 nan 8.290 nan 0.000 0.408 275 R N 0.693 121.264 120.500 0.118 0.000 2.075 275 R HA -0.092 4.248 4.340 0.000 0.000 0.232 275 R C 2.188 178.392 176.300 -0.160 0.000 1.126 275 R CA 1.517 57.633 56.100 0.026 0.000 0.963 275 R CB -0.213 30.123 30.300 0.060 0.000 0.858 275 R HN 0.317 nan 8.270 nan 0.000 0.435 276 A N 0.866 123.586 122.820 -0.167 0.000 1.902 276 A HA -0.091 4.229 4.320 0.000 0.000 0.217 276 A C 2.380 179.771 177.584 -0.321 0.000 1.181 276 A CA 1.634 53.548 52.037 -0.204 0.000 0.623 276 A CB -0.801 18.100 19.000 -0.164 0.000 0.818 276 A HN 0.545 nan 8.150 nan 0.000 0.443 277 A N -0.550 121.938 122.820 -0.553 0.000 1.933 277 A HA -0.038 4.282 4.320 0.000 0.000 0.218 277 A C 2.146 179.550 177.584 -0.300 0.000 1.175 277 A CA 1.762 53.452 52.037 -0.579 0.000 0.628 277 A CB -0.574 18.051 19.000 -0.625 0.000 0.814 277 A HN 0.711 nan 8.150 nan 0.000 0.444 278 L N 0.143 121.127 121.223 -0.400 0.000 2.027 278 L HA -0.100 4.240 4.340 0.000 0.000 0.206 278 L C 2.069 178.691 176.870 -0.414 0.000 1.074 278 L CA 2.398 56.889 54.840 -0.581 0.000 0.745 278 L CB -0.644 40.702 42.059 -1.189 0.000 0.898 278 L HN 0.500 nan 8.230 nan 0.000 0.433 279 E N -0.382 119.615 120.200 -0.339 0.000 2.338 279 E HA -0.105 4.246 4.350 0.000 0.000 0.197 279 E C 1.929 178.424 176.600 -0.175 0.000 1.007 279 E CA 0.686 56.945 56.400 -0.237 0.000 0.849 279 E CB -0.194 29.398 29.700 -0.179 0.000 0.774 279 E HN 0.649 nan 8.360 nan 0.000 0.506 280 A N 0.581 123.319 122.820 -0.137 0.000 2.169 280 A HA -0.004 4.316 4.320 0.000 0.000 0.212 280 A C 1.120 178.649 177.584 -0.090 0.000 1.153 280 A CA -0.011 51.992 52.037 -0.057 0.000 0.756 280 A CB -0.096 18.966 19.000 0.103 0.000 0.813 280 A HN 0.211 nan 8.150 nan 0.000 0.471 281 C N 0.684 119.892 119.300 -0.153 0.000 2.652 281 C HA 0.250 4.710 4.460 0.000 0.000 0.412 281 C C 0.868 175.711 174.990 -0.245 0.000 1.294 281 C CA -0.678 58.231 59.018 -0.181 0.000 2.127 281 C CB -0.469 27.132 27.740 -0.232 0.000 2.691 281 C HN 0.589 nan 8.230 nan 0.000 0.615 282 H N 2.376 121.211 119.070 -0.391 0.000 2.897 282 H HA 0.095 4.651 4.556 0.000 0.000 0.347 282 H C 0.337 175.241 175.328 -0.708 0.000 1.068 282 H CA 0.708 56.406 56.048 -0.583 0.000 1.426 282 H CB 0.493 29.757 29.762 -0.831 0.000 1.410 282 H HN 0.634 nan 8.280 nan 0.000 0.597 283 K N 1.668 121.761 120.400 -0.512 0.000 2.380 283 K HA 0.068 4.388 4.320 0.000 0.000 0.267 283 K C 1.041 177.386 176.600 -0.425 0.000 0.990 283 K CA 0.881 56.935 56.287 -0.389 0.000 0.946 283 K CB 0.116 32.421 32.500 -0.325 0.000 0.937 283 K HN 0.865 nan 8.250 nan 0.000 0.491 284 G N 3.114 111.746 108.800 -0.281 0.000 2.609 284 G HA2 -0.299 3.661 3.960 0.000 0.000 0.235 284 G HA3 -0.299 3.661 3.960 0.000 0.000 0.235 284 G C 0.281 175.196 174.900 0.026 0.000 1.177 284 G CA 0.940 45.973 45.100 -0.111 0.000 0.707 284 G HN 0.936 nan 8.290 nan 0.000 0.513 285 W N 0.131 121.376 121.300 -0.092 0.000 1.807 285 W HA 0.635 5.296 4.660 0.000 0.000 0.251 285 W C 0.864 177.255 176.519 -0.213 0.000 0.848 285 W CA -0.126 57.130 57.345 -0.148 0.000 1.157 285 W CB -0.252 29.107 29.460 -0.169 0.000 0.992 285 W HN 0.701 nan 8.180 nan 0.000 0.506 286 G N 1.973 110.553 108.800 -0.367 0.000 2.432 286 G HA2 0.386 4.346 3.960 0.000 0.000 0.239 286 G HA3 0.386 4.346 3.960 0.000 0.000 0.239 286 G C -0.928 173.819 174.900 -0.255 0.000 1.291 286 G CA 0.293 45.204 45.100 -0.316 0.000 0.863 286 G HN 0.118 nan 8.290 nan 0.000 0.560 287 V N 0.965 120.697 119.914 -0.303 0.000 2.577 287 V HA 0.564 4.684 4.120 0.000 0.000 0.303 287 V C -0.020 175.979 176.094 -0.158 0.000 1.042 287 V CA -0.787 61.405 62.300 -0.181 0.000 0.872 287 V CB 1.874 33.644 31.823 -0.088 0.000 0.998 287 V HN 0.820 nan 8.190 nan 0.000 0.423 288 S N 3.562 119.192 115.700 -0.116 0.000 2.473 288 S HA 0.773 5.243 4.470 0.000 0.000 0.307 288 S C -0.893 173.740 174.600 0.055 0.000 1.094 288 S CA -0.442 57.698 58.200 -0.100 0.000 1.070 288 S CB 1.478 64.574 63.200 -0.173 0.000 1.019 288 S HN 0.500 nan 8.310 nan 0.000 0.480 289 V N 5.467 125.354 119.914 -0.046 0.000 2.384 289 V HA 0.417 4.537 4.120 0.000 0.000 0.287 289 V C -0.224 175.961 176.094 0.151 0.000 1.020 289 V CA -0.814 61.526 62.300 0.066 0.000 0.850 289 V CB 1.629 33.478 31.823 0.043 0.000 0.987 289 V HN 0.722 nan 8.190 nan 0.000 0.436 290 V N 6.126 126.122 119.914 0.137 0.000 2.405 290 V HA 0.191 4.311 4.120 0.000 0.000 0.264 290 V C 0.181 176.342 176.094 0.112 0.000 1.048 290 V CA -0.201 62.160 62.300 0.102 0.000 0.966 290 V CB 1.317 33.134 31.823 -0.010 0.000 1.015 290 V HN 0.634 nan 8.190 nan 0.000 0.477 291 V N 5.345 125.352 119.914 0.154 0.000 2.364 291 V HA 0.842 4.962 4.120 0.000 0.000 0.272 291 V C 0.691 176.860 176.094 0.125 0.000 1.036 291 V CA 0.407 62.804 62.300 0.160 0.000 0.880 291 V CB 0.447 32.398 31.823 0.213 0.000 0.991 291 V HN 1.262 nan 8.190 nan 0.000 0.460 292 G N 3.364 112.235 108.800 0.118 0.000 2.692 292 G HA2 -0.016 3.944 3.960 0.000 0.000 0.686 292 G HA3 -0.016 3.944 3.960 0.000 0.000 0.686 292 G C -0.710 174.230 174.900 0.066 0.000 1.243 292 G CA -0.358 44.811 45.100 0.115 0.000 0.782 292 G HN 1.131 nan 8.290 nan 0.000 0.625 293 V N 1.764 121.713 119.914 0.058 0.000 2.637 293 V HA 0.648 4.768 4.120 0.000 0.000 0.296 293 V C 1.096 177.161 176.094 -0.048 0.000 1.046 293 V CA 1.216 63.518 62.300 0.003 0.000 1.066 293 V CB 0.708 32.530 31.823 -0.003 0.000 0.968 293 V HN 2.374 nan 8.190 nan 0.000 0.483 294 A N 5.773 128.538 122.820 -0.091 0.000 2.373 294 A HA 0.947 5.267 4.320 0.000 0.000 0.291 294 A C 0.172 177.592 177.584 -0.273 0.000 1.171 294 A CA -0.335 51.608 52.037 -0.157 0.000 0.922 294 A CB 1.031 19.964 19.000 -0.113 0.000 1.400 294 A HN 1.798 nan 8.150 nan 0.000 0.474 295 A N 0.892 123.496 122.820 -0.360 0.000 2.409 295 A HA 0.535 4.855 4.320 0.000 0.000 0.267 295 A C 0.832 178.334 177.584 -0.136 0.000 1.127 295 A CA 0.298 52.047 52.037 -0.480 0.000 0.795 295 A CB -0.704 18.044 19.000 -0.420 0.000 1.061 295 A HN 1.784 nan 8.150 nan 0.000 0.502 296 S N 2.200 117.896 115.700 -0.007 0.000 2.580 296 S HA 0.560 5.030 4.470 0.000 0.000 0.266 296 S C 1.180 175.813 174.600 0.055 0.000 1.354 296 S CA 0.297 58.521 58.200 0.041 0.000 1.008 296 S CB 1.004 64.257 63.200 0.090 0.000 0.898 296 S HN 2.479 nan 8.310 nan 0.000 0.555 297 G N 0.950 109.768 108.800 0.031 0.000 2.953 297 G HA2 -0.172 3.788 3.960 0.000 0.000 0.201 297 G HA3 -0.172 3.788 3.960 0.000 0.000 0.201 297 G C -0.323 174.583 174.900 0.011 0.000 1.501 297 G CA -0.146 44.973 45.100 0.031 0.000 1.094 297 G HN 0.816 nan 8.290 nan 0.000 0.555 298 E N 1.815 122.016 120.200 0.003 0.000 2.373 298 E HA 0.482 4.832 4.350 0.000 0.000 0.263 298 E C -0.192 176.394 176.600 -0.023 0.000 1.073 298 E CA 0.057 56.453 56.400 -0.006 0.000 0.894 298 E CB 0.925 30.622 29.700 -0.005 0.000 1.008 298 E HN 0.599 nan 8.360 nan 0.000 0.420 299 E N 1.559 121.747 120.200 -0.019 0.000 2.232 299 E HA 0.438 4.788 4.350 0.000 0.000 0.264 299 E C -0.189 176.391 176.600 -0.033 0.000 0.973 299 E CA -0.685 55.694 56.400 -0.035 0.000 0.849 299 E CB 1.494 31.182 29.700 -0.021 0.000 1.198 299 E HN 0.389 nan 8.360 nan 0.000 0.407 300 I N -1.782 118.747 120.570 -0.069 0.000 2.607 300 I HA 0.866 5.036 4.170 0.000 0.000 0.305 300 I C -0.463 175.685 176.117 0.052 0.000 0.995 300 I CA -0.825 60.457 61.300 -0.030 0.000 1.148 300 I CB 1.816 39.683 38.000 -0.222 0.000 1.323 300 I HN 0.517 nan 8.210 nan 0.000 0.461 301 A N 2.833 125.773 122.820 0.200 0.000 2.602 301 A HA 0.904 5.224 4.320 0.000 0.000 0.290 301 A C -0.543 177.191 177.584 0.250 0.000 1.114 301 A CA -0.424 51.736 52.037 0.206 0.000 0.683 301 A CB 1.916 20.977 19.000 0.102 0.000 1.281 301 A HN 0.926 nan 8.150 nan 0.000 0.416 302 T N -0.794 113.863 114.554 0.171 0.000 2.652 302 T HA 0.424 4.774 4.350 0.000 0.000 0.303 302 T C -1.600 173.137 174.700 0.062 0.000 1.738 302 T CA -0.644 61.498 62.100 0.069 0.000 0.969 302 T CB 0.887 69.729 68.868 -0.044 0.000 1.778 302 T HN 0.763 nan 8.240 nan 0.000 0.494 303 R N 1.904 122.426 120.500 0.036 0.000 2.297 303 R HA 0.345 4.685 4.340 0.000 0.000 0.308 303 R C -1.422 174.925 176.300 0.079 0.000 1.029 303 R CA -1.937 54.200 56.100 0.060 0.000 0.929 303 R CB 1.111 31.447 30.300 0.060 0.000 1.046 303 R HN 0.454 nan 8.270 nan 0.000 0.461 304 P HA -0.228 nan 4.420 nan 0.000 0.220 304 P C 1.024 178.371 177.300 0.078 0.000 1.144 304 P CA 1.164 64.308 63.100 0.073 0.000 0.800 304 P CB 0.038 31.779 31.700 0.068 0.000 0.772 305 F N 1.729 121.656 119.950 -0.039 0.000 2.192 305 F HA -0.205 4.322 4.527 0.000 0.000 0.301 305 F C 2.239 177.994 175.800 -0.075 0.000 1.079 305 F CA 1.613 59.583 58.000 -0.051 0.000 1.303 305 F CB -0.644 38.325 39.000 -0.052 0.000 1.024 305 F HN -0.163 nan 8.300 nan 0.000 0.494 306 Q N 0.350 120.125 119.800 -0.043 0.000 2.124 306 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 306 Q C 2.439 178.294 176.000 -0.241 0.000 0.977 306 Q CA 1.740 57.432 55.803 -0.185 0.000 0.850 306 Q CB -0.542 28.097 28.738 -0.165 0.000 0.901 306 Q HN 0.494 nan 8.270 nan 0.000 0.429 307 L N -0.757 120.369 121.223 -0.162 0.000 2.127 307 L HA -0.049 4.291 4.340 0.000 0.000 0.203 307 L C 2.367 179.150 176.870 -0.146 0.000 1.080 307 L CA 0.342 55.105 54.840 -0.128 0.000 0.768 307 L CB -0.436 41.598 42.059 -0.041 0.000 0.924 307 L HN -0.040 nan 8.230 nan 0.000 0.444 308 V N 0.176 119.997 119.914 -0.156 0.000 2.469 308 V HA -0.232 3.888 4.120 0.000 0.000 0.251 308 V C 2.245 178.191 176.094 -0.247 0.000 1.064 308 V CA 2.270 64.476 62.300 -0.158 0.000 1.066 308 V CB -0.955 30.801 31.823 -0.112 0.000 0.667 308 V HN 0.637 nan 8.190 nan 0.000 0.461 309 T N -2.423 111.880 114.554 -0.420 0.000 3.324 309 T HA 0.456 4.806 4.350 0.000 0.000 0.250 309 T C 1.263 175.790 174.700 -0.288 0.000 1.059 309 T CA 0.653 62.494 62.100 -0.433 0.000 0.951 309 T CB 0.325 68.746 68.868 -0.746 0.000 1.030 309 T HN 0.801 nan 8.240 nan 0.000 0.576 310 G N 1.403 110.077 108.800 -0.210 0.000 2.218 310 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 310 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 310 G C 0.170 174.976 174.900 -0.156 0.000 0.994 310 G CA -0.669 44.340 45.100 -0.152 0.000 0.637 310 G HN 0.641 nan 8.290 nan 0.000 0.505 311 R N 0.650 121.030 120.500 -0.200 0.000 2.500 311 R HA 0.616 4.956 4.340 0.000 0.000 0.275 311 R C -0.495 175.721 176.300 -0.139 0.000 1.051 311 R CA 0.211 56.188 56.100 -0.205 0.000 1.088 311 R CB 0.948 31.082 30.300 -0.277 0.000 1.063 311 R HN 0.136 nan 8.270 nan 0.000 0.511 312 T N 1.273 115.760 114.554 -0.111 0.000 2.841 312 T HA 0.260 4.610 4.350 0.000 0.000 0.283 312 T C -1.361 173.365 174.700 0.043 0.000 1.000 312 T CA -0.560 61.530 62.100 -0.016 0.000 0.977 312 T CB 1.083 69.955 68.868 0.008 0.000 0.979 312 T HN 0.347 nan 8.240 nan 0.000 0.446 313 W N 3.839 125.109 121.300 -0.051 0.000 2.475 313 W HA 0.594 5.254 4.660 -0.000 0.000 0.317 313 W C -0.230 176.270 176.519 -0.032 0.000 1.046 313 W CA -1.309 56.007 57.345 -0.049 0.000 1.215 313 W CB 0.940 30.372 29.460 -0.046 0.000 1.335 313 W HN 0.617 nan 8.180 nan 0.000 0.471 314 K N 1.992 122.557 120.400 0.275 0.000 2.372 314 K HA 0.898 5.218 4.320 0.000 0.000 0.251 314 K C -0.263 176.371 176.600 0.057 0.000 1.055 314 K CA -1.082 55.270 56.287 0.107 0.000 0.879 314 K CB 2.337 34.891 32.500 0.090 0.000 1.384 314 K HN 0.489 nan 8.250 nan 0.000 0.465 315 G N -0.503 108.314 108.800 0.028 0.000 2.623 315 G HA2 0.544 4.504 3.960 0.000 0.000 0.290 315 G HA3 0.544 4.504 3.960 0.000 0.000 0.290 315 G C -1.655 173.268 174.900 0.038 0.000 1.437 315 G CA -0.275 44.838 45.100 0.022 0.000 0.798 315 G HN 0.386 nan 8.290 nan 0.000 0.488 316 T N -1.903 112.685 114.554 0.056 0.000 2.885 316 T HA 0.617 4.968 4.350 0.000 0.000 0.322 316 T C 0.573 175.334 174.700 0.101 0.000 1.387 316 T CA 0.833 62.972 62.100 0.065 0.000 1.041 316 T CB 1.487 70.384 68.868 0.048 0.000 1.287 316 T HN 1.509 nan 8.240 nan 0.000 0.491 317 A N 2.222 125.124 122.820 0.138 0.000 1.984 317 A HA 0.443 4.763 4.320 0.000 0.000 0.203 317 A C 0.870 178.665 177.584 0.352 0.000 1.292 317 A CA 0.172 52.333 52.037 0.207 0.000 0.782 317 A CB -0.089 19.027 19.000 0.193 0.000 0.924 317 A HN 0.707 nan 8.150 nan 0.000 0.475 318 F N 0.029 120.057 119.950 0.129 0.000 2.764 318 F HA 0.439 4.966 4.527 -0.000 0.000 0.310 318 F C 1.284 177.191 175.800 0.179 0.000 1.124 318 F CA 0.011 58.109 58.000 0.163 0.000 1.252 318 F CB 0.452 39.479 39.000 0.045 0.000 1.010 318 F HN 0.399 nan 8.300 nan 0.000 0.518 319 G N 0.553 109.348 108.800 -0.007 0.000 2.162 319 G HA2 -0.141 3.819 3.960 0.000 0.000 0.260 319 G HA3 -0.141 3.819 3.960 0.000 0.000 0.260 319 G C 1.395 175.944 174.900 -0.584 0.000 0.976 319 G CA 0.435 45.383 45.100 -0.254 0.000 0.655 319 G HN 1.594 nan 8.290 nan 0.000 0.533 320 G N -2.035 106.588 108.800 -0.295 0.000 2.179 320 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 320 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 320 G C 0.417 175.159 174.900 -0.264 0.000 0.977 320 G CA 0.580 45.514 45.100 -0.276 0.000 0.641 320 G HN 1.291 nan 8.290 nan 0.000 0.533 321 W N 1.609 122.886 121.300 -0.038 0.000 2.253 321 W HA 0.566 5.226 4.660 0.000 0.000 0.322 321 W C 0.808 177.398 176.519 0.118 0.000 1.342 321 W CA -0.838 56.504 57.345 -0.006 0.000 1.218 321 W CB 0.651 30.037 29.460 -0.124 0.000 1.205 321 W HN -0.180 nan 8.180 nan 0.000 0.551 322 K N 3.069 123.652 120.400 0.306 0.000 2.336 322 K HA -0.011 4.309 4.320 0.000 0.000 0.290 322 K C 1.313 178.062 176.600 0.248 0.000 1.067 322 K CA 0.293 56.707 56.287 0.211 0.000 0.962 322 K CB 0.886 33.473 32.500 0.144 0.000 1.008 322 K HN 0.726 nan 8.250 nan 0.000 0.467 323 S N 2.265 118.112 115.700 0.245 0.000 2.377 323 S HA -0.205 4.265 4.470 0.000 0.000 0.224 323 S C 1.893 176.565 174.600 0.119 0.000 1.042 323 S CA 1.723 60.058 58.200 0.224 0.000 1.086 323 S CB -0.524 62.694 63.200 0.030 0.000 0.995 323 S HN 0.335 nan 8.310 nan 0.000 0.428 324 V N 3.775 123.726 119.914 0.063 0.000 2.407 324 V HA -0.173 3.947 4.120 0.000 0.000 0.248 324 V C 2.879 179.001 176.094 0.047 0.000 1.055 324 V CA 2.143 64.467 62.300 0.039 0.000 1.049 324 V CB -1.098 30.738 31.823 0.022 0.000 0.662 324 V HN 0.850 nan 8.190 nan 0.000 0.455 325 E N -0.538 119.701 120.200 0.065 0.000 2.250 325 E HA -0.066 4.284 4.350 0.000 0.000 0.192 325 E C 2.038 178.677 176.600 0.065 0.000 0.986 325 E CA 1.205 57.641 56.400 0.061 0.000 0.849 325 E CB -0.133 29.607 29.700 0.067 0.000 0.797 325 E HN 0.474 nan 8.360 nan 0.000 0.482 326 S N 0.439 116.196 115.700 0.094 0.000 2.456 326 S HA 0.041 4.511 4.470 0.000 0.000 0.224 326 S C 1.982 176.529 174.600 -0.088 0.000 1.035 326 S CA 0.287 58.523 58.200 0.060 0.000 0.940 326 S CB 0.341 63.683 63.200 0.236 0.000 0.799 326 S HN 0.093 nan 8.310 nan 0.000 0.508 327 V N 3.031 122.921 119.914 -0.040 0.000 2.332 327 V HA -0.099 4.021 4.120 0.000 0.000 0.248 327 V C -0.902 175.140 176.094 -0.086 0.000 1.055 327 V CA 1.762 64.008 62.300 -0.090 0.000 1.038 327 V CB -1.560 30.274 31.823 0.018 0.000 0.651 327 V HN 0.319 nan 8.190 nan 0.000 0.450 328 P HA -0.120 nan 4.420 nan 0.000 0.218 328 P C 1.559 178.835 177.300 -0.040 0.000 1.149 328 P CA 1.295 64.379 63.100 -0.027 0.000 0.817 328 P CB -0.035 31.662 31.700 -0.005 0.000 0.785 329 K N -0.718 119.649 120.400 -0.054 0.000 2.148 329 K HA -0.023 4.297 4.320 0.000 0.000 0.204 329 K C 1.985 178.526 176.600 -0.099 0.000 1.050 329 K CA 0.974 57.229 56.287 -0.053 0.000 0.942 329 K CB -0.557 31.927 32.500 -0.028 0.000 0.724 329 K HN 0.181 nan 8.250 nan 0.000 0.446 330 L N 0.547 121.652 121.223 -0.197 0.000 2.093 330 L HA -0.154 4.186 4.340 0.000 0.000 0.208 330 L C 2.292 179.096 176.870 -0.110 0.000 1.085 330 L CA 0.745 55.439 54.840 -0.244 0.000 0.755 330 L CB -0.411 41.392 42.059 -0.426 0.000 0.904 330 L HN -0.028 nan 8.230 nan 0.000 0.435 331 V N -0.867 119.007 119.914 -0.067 0.000 2.343 331 V HA -0.266 3.854 4.120 0.000 0.000 0.247 331 V C 2.560 178.695 176.094 0.069 0.000 1.051 331 V CA 1.987 64.304 62.300 0.027 0.000 1.036 331 V CB -0.298 31.535 31.823 0.016 0.000 0.654 331 V HN 0.374 nan 8.190 nan 0.000 0.451 332 S N -0.726 114.980 115.700 0.010 0.000 2.402 332 S HA -0.193 4.277 4.470 0.000 0.000 0.229 332 S C 1.909 176.502 174.600 -0.011 0.000 1.021 332 S CA 1.294 59.493 58.200 -0.001 0.000 0.974 332 S CB -0.234 62.961 63.200 -0.008 0.000 0.800 332 S HN 0.674 nan 8.310 nan 0.000 0.484 333 E N -0.319 119.875 120.200 -0.010 0.000 2.150 333 E HA -0.139 4.211 4.350 0.000 0.000 0.193 333 E C 1.753 178.349 176.600 -0.006 0.000 0.985 333 E CA 0.847 57.237 56.400 -0.016 0.000 0.814 333 E CB -0.130 29.553 29.700 -0.028 0.000 0.752 333 E HN 0.678 nan 8.360 nan 0.000 0.466 334 Y N 0.886 121.130 120.300 -0.095 0.000 2.220 334 Y HA -0.157 4.393 4.550 0.000 0.000 0.291 334 Y C 2.013 177.882 175.900 -0.052 0.000 1.129 334 Y CA 1.257 59.310 58.100 -0.079 0.000 1.161 334 Y CB -0.078 38.334 38.460 -0.079 0.000 0.997 334 Y HN -0.072 nan 8.280 nan 0.000 0.522 335 M N 0.278 119.697 119.600 -0.303 0.000 2.213 335 M HA -0.141 4.339 4.480 0.000 0.000 0.263 335 M C 2.156 178.304 176.300 -0.254 0.000 1.062 335 M CA 1.870 56.952 55.300 -0.363 0.000 1.105 335 M CB -1.591 30.923 32.600 -0.144 0.000 1.385 335 M HN 0.541 nan 8.290 nan 0.000 0.417 336 S N -0.899 114.707 115.700 -0.157 0.000 2.593 336 S HA 0.091 4.561 4.470 0.000 0.000 0.217 336 S C 0.754 175.290 174.600 -0.107 0.000 0.966 336 S CA -0.105 58.031 58.200 -0.107 0.000 0.914 336 S CB -0.144 63.020 63.200 -0.059 0.000 0.776 336 S HN 0.488 nan 8.310 nan 0.000 0.523 337 K N 0.159 120.470 120.400 -0.148 0.000 3.281 337 K HA -0.210 4.111 4.320 0.000 0.000 0.295 337 K C 0.932 177.498 176.600 -0.057 0.000 1.233 337 K CA 1.055 57.274 56.287 -0.113 0.000 0.866 337 K CB -1.476 30.961 32.500 -0.107 0.000 1.265 337 K HN 0.550 nan 8.250 nan 0.000 0.482 338 K N 1.457 121.832 120.400 -0.042 0.000 2.103 338 K HA -0.012 4.308 4.320 0.000 0.000 0.204 338 K C 1.068 177.651 176.600 -0.029 0.000 1.052 338 K CA 1.295 57.572 56.287 -0.016 0.000 0.945 338 K CB 0.178 32.682 32.500 0.006 0.000 0.722 338 K HN 0.479 nan 8.250 nan 0.000 0.443 339 I N -1.904 118.635 120.570 -0.051 0.000 2.957 339 I HA 0.414 4.584 4.170 0.000 0.000 0.310 339 I C -1.359 174.798 176.117 0.066 0.000 1.063 339 I CA -1.323 59.927 61.300 -0.083 0.000 1.033 339 I CB 2.123 39.927 38.000 -0.327 0.000 1.230 339 I HN -0.245 nan 8.210 nan 0.000 0.447 340 K N 2.141 122.625 120.400 0.140 0.000 2.156 340 K HA 0.674 4.994 4.320 0.000 0.000 0.250 340 K C -0.389 176.450 176.600 0.397 0.000 0.955 340 K CA -0.816 55.624 56.287 0.254 0.000 0.855 340 K CB 2.781 35.355 32.500 0.122 0.000 1.101 340 K HN 0.528 nan 8.250 nan 0.000 0.434 341 V N 0.317 120.440 119.914 0.348 0.000 3.219 341 V HA -0.098 4.022 4.120 0.000 0.000 0.214 341 V C 0.700 176.959 176.094 0.276 0.000 1.433 341 V CA 0.383 62.797 62.300 0.190 0.000 1.301 341 V CB 0.177 31.716 31.823 -0.474 0.000 1.160 341 V HN 0.671 nan 8.190 nan 0.000 0.505 342 D N 1.280 121.806 120.400 0.210 0.000 2.133 342 D HA -0.202 4.438 4.640 0.000 0.000 0.195 342 D C 1.845 178.234 176.300 0.149 0.000 0.997 342 D CA 1.539 55.636 54.000 0.163 0.000 0.840 342 D CB -0.078 40.819 40.800 0.162 0.000 0.947 342 D HN 0.441 nan 8.370 nan 0.000 0.452 343 E N -0.884 119.392 120.200 0.125 0.000 2.401 343 E HA -0.085 4.265 4.350 0.000 0.000 0.199 343 E C 1.359 178.001 176.600 0.070 0.000 1.023 343 E CA 0.379 56.786 56.400 0.012 0.000 0.859 343 E CB -0.246 29.310 29.700 -0.241 0.000 0.780 343 E HN 0.410 nan 8.360 nan 0.000 0.523 344 F N -0.545 119.518 119.950 0.188 0.000 2.569 344 F HA 0.046 4.573 4.527 -0.000 0.000 0.295 344 F C 0.638 176.481 175.800 0.072 0.000 1.115 344 F CA -0.027 58.054 58.000 0.136 0.000 1.450 344 F CB 0.378 39.420 39.000 0.070 0.000 1.107 344 F HN -0.256 nan 8.300 nan 0.000 0.563 345 V N 1.583 121.627 119.914 0.217 0.000 2.415 345 V HA 0.036 4.156 4.120 0.000 0.000 0.267 345 V C 1.060 177.201 176.094 0.078 0.000 1.042 345 V CA 0.740 63.115 62.300 0.126 0.000 1.000 345 V CB 0.317 32.189 31.823 0.081 0.000 1.015 345 V HN 0.416 nan 8.190 nan 0.000 0.478 346 T N 0.569 115.180 114.554 0.095 0.000 2.990 346 T HA 0.245 4.595 4.350 0.000 0.000 0.249 346 T C 0.401 174.948 174.700 -0.256 0.000 1.039 346 T CA 0.183 62.276 62.100 -0.012 0.000 1.036 346 T CB 0.138 69.075 68.868 0.113 0.000 0.994 346 T HN 0.647 nan 8.240 nan 0.000 0.489 347 H N 0.229 119.304 119.070 0.009 0.000 2.961 347 H HA 0.673 5.229 4.556 0.000 0.000 0.371 347 H C -1.045 174.278 175.328 -0.007 0.000 1.190 347 H CA -0.919 55.127 56.048 -0.002 0.000 1.138 347 H CB 1.343 31.098 29.762 -0.011 0.000 1.816 347 H HN 0.012 nan 8.280 nan 0.000 0.551 348 N N 1.536 120.302 118.700 0.109 0.000 2.310 348 N HA 0.488 5.228 4.740 0.000 0.000 0.292 348 N C -1.372 174.167 175.510 0.049 0.000 1.049 348 N CA -0.426 52.657 53.050 0.054 0.000 0.849 348 N CB 2.579 41.083 38.487 0.028 0.000 1.532 348 N HN 0.326 nan 8.380 nan 0.000 0.479 349 L N 0.453 121.694 121.223 0.029 0.000 2.359 349 L HA 0.510 4.850 4.340 0.000 0.000 0.256 349 L C 0.510 177.396 176.870 0.028 0.000 1.026 349 L CA -0.884 53.970 54.840 0.022 0.000 0.828 349 L CB 2.023 44.084 42.059 0.003 0.000 1.406 349 L HN 0.520 nan 8.230 nan 0.000 0.413 350 S N -0.622 115.099 115.700 0.035 0.000 2.652 350 S HA 0.279 4.749 4.470 0.000 0.000 0.270 350 S C 0.759 175.426 174.600 0.112 0.000 1.243 350 S CA -0.457 57.782 58.200 0.065 0.000 0.999 350 S CB 0.985 64.217 63.200 0.055 0.000 0.973 350 S HN 0.521 nan 8.310 nan 0.000 0.544 351 F N 1.375 121.295 119.950 -0.049 0.000 2.120 351 F HA -0.120 4.407 4.527 0.000 0.000 0.300 351 F C 1.781 177.543 175.800 -0.063 0.000 1.095 351 F CA 1.654 59.615 58.000 -0.066 0.000 1.249 351 F CB -0.767 38.204 39.000 -0.048 0.000 0.995 351 F HN 0.668 nan 8.300 nan 0.000 0.480 352 D N 0.061 120.431 120.400 -0.051 0.000 2.350 352 D HA -0.127 4.514 4.640 0.000 0.000 0.216 352 D C 1.171 177.396 176.300 -0.126 0.000 0.968 352 D CA 0.967 54.873 54.000 -0.157 0.000 0.894 352 D CB -0.156 40.605 40.800 -0.064 0.000 0.909 352 D HN 0.562 nan 8.370 nan 0.000 0.520 353 E N 0.150 120.306 120.200 -0.075 0.000 2.451 353 E HA 0.115 4.465 4.350 0.000 0.000 0.194 353 E C 1.734 178.292 176.600 -0.069 0.000 1.027 353 E CA -0.312 56.056 56.400 -0.054 0.000 0.914 353 E CB 0.590 30.278 29.700 -0.021 0.000 1.054 353 E HN 0.220 nan 8.360 nan 0.000 0.461 354 I N 1.531 122.026 120.570 -0.124 0.000 2.315 354 I HA -0.332 3.838 4.170 0.000 0.000 0.251 354 I C 1.591 177.679 176.117 -0.048 0.000 1.125 354 I CA 1.176 62.384 61.300 -0.152 0.000 1.392 354 I CB 0.108 37.938 38.000 -0.283 0.000 1.065 354 I HN 0.150 nan 8.210 nan 0.000 0.424 355 N N 0.956 119.664 118.700 0.012 0.000 2.309 355 N HA -0.225 4.515 4.740 0.000 0.000 0.182 355 N C 1.720 177.307 175.510 0.129 0.000 1.018 355 N CA 0.948 54.083 53.050 0.141 0.000 0.876 355 N CB -0.247 38.263 38.487 0.039 0.000 0.972 355 N HN 0.481 nan 8.380 nan 0.000 0.434 356 K N 1.055 121.474 120.400 0.031 0.000 2.211 356 K HA 0.020 4.340 4.320 0.000 0.000 0.203 356 K C 1.836 178.418 176.600 -0.031 0.000 1.050 356 K CA 0.756 57.047 56.287 0.007 0.000 0.945 356 K CB 0.074 32.565 32.500 -0.016 0.000 0.732 356 K HN 0.047 nan 8.250 nan 0.000 0.451 357 A N 0.477 123.245 122.820 -0.087 0.000 1.930 357 A HA -0.119 4.201 4.320 0.000 0.000 0.217 357 A C 1.794 179.243 177.584 -0.225 0.000 1.175 357 A CA 1.103 53.015 52.037 -0.208 0.000 0.627 357 A CB -0.610 18.197 19.000 -0.321 0.000 0.815 357 A HN 0.289 nan 8.150 nan 0.000 0.443 358 F N -0.086 119.828 119.950 -0.060 0.000 2.146 358 F HA -0.089 4.438 4.527 0.000 0.000 0.298 358 F C 2.355 178.203 175.800 0.081 0.000 1.096 358 F CA 1.639 59.642 58.000 0.006 0.000 1.275 358 F CB -0.351 38.703 39.000 0.089 0.000 1.008 358 F HN 0.397 nan 8.300 nan 0.000 0.480 359 E N 0.595 120.938 120.200 0.238 0.000 2.077 359 E HA -0.208 4.142 4.350 0.000 0.000 0.193 359 E C 2.227 178.869 176.600 0.070 0.000 0.989 359 E CA 1.199 57.699 56.400 0.167 0.000 0.800 359 E CB -0.261 29.491 29.700 0.088 0.000 0.746 359 E HN 0.391 nan 8.360 nan 0.000 0.452 360 L N 0.399 121.597 121.223 -0.041 0.000 2.083 360 L HA -0.178 4.162 4.340 0.000 0.000 0.209 360 L C 2.803 179.596 176.870 -0.128 0.000 1.083 360 L CA 1.235 55.991 54.840 -0.140 0.000 0.752 360 L CB -0.322 41.552 42.059 -0.309 0.000 0.899 360 L HN 0.357 nan 8.230 nan 0.000 0.433 361 M N -0.783 118.716 119.600 -0.168 0.000 2.132 361 M HA -0.236 4.244 4.480 0.000 0.000 0.263 361 M C 2.101 178.290 176.300 -0.185 0.000 1.065 361 M CA 1.915 57.062 55.300 -0.256 0.000 1.122 361 M CB -0.184 32.141 32.600 -0.458 0.000 1.365 361 M HN 0.233 nan 8.290 nan 0.000 0.411 362 H N -0.739 118.372 119.070 0.067 0.000 2.502 362 H HA -0.006 4.550 4.556 0.000 0.000 0.283 362 H C 2.307 177.682 175.328 0.078 0.000 1.015 362 H CA 1.554 57.670 56.048 0.114 0.000 1.298 362 H CB 0.032 29.868 29.762 0.123 0.000 1.411 362 H HN 0.556 nan 8.280 nan 0.000 0.556 363 S N -0.828 114.951 115.700 0.132 0.000 2.496 363 S HA 0.070 4.540 4.470 0.000 0.000 0.224 363 S C 1.989 176.625 174.600 0.059 0.000 0.996 363 S CA 0.470 58.719 58.200 0.083 0.000 0.927 363 S CB 0.036 63.264 63.200 0.047 0.000 0.774 363 S HN 0.624 nan 8.310 nan 0.000 0.524 364 G N 1.559 110.387 108.800 0.046 0.000 2.159 364 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 364 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 364 G C 0.713 175.631 174.900 0.030 0.000 0.977 364 G CA 0.525 45.651 45.100 0.043 0.000 0.652 364 G HN 0.571 nan 8.290 nan 0.000 0.531 365 K N 0.278 120.684 120.400 0.011 0.000 2.366 365 K HA 0.183 4.503 4.320 0.000 0.000 0.198 365 K C 1.570 178.220 176.600 0.084 0.000 1.044 365 K CA 1.095 57.404 56.287 0.035 0.000 0.973 365 K CB 0.089 32.599 32.500 0.017 0.000 0.767 365 K HN 0.649 nan 8.250 nan 0.000 0.475 366 S N -0.828 114.873 115.700 0.001 0.000 2.689 366 S HA 0.407 4.877 4.470 0.000 0.000 0.306 366 S C 0.633 175.274 174.600 0.069 0.000 1.104 366 S CA -0.989 57.252 58.200 0.069 0.000 0.973 366 S CB 1.351 64.454 63.200 -0.162 0.000 1.121 366 S HN -0.185 nan 8.310 nan 0.000 0.523 367 I N -0.186 120.452 120.570 0.115 0.000 3.196 367 I HA 0.383 4.553 4.170 0.000 0.000 0.248 367 I C 0.408 176.576 176.117 0.085 0.000 1.105 367 I CA 0.691 62.052 61.300 0.101 0.000 1.482 367 I CB -0.358 37.718 38.000 0.128 0.000 1.400 367 I HN 0.552 nan 8.210 nan 0.000 0.464 368 R N 0.709 121.279 120.500 0.117 0.000 2.538 368 R HA 0.463 4.803 4.340 0.000 0.000 0.292 368 R C -1.104 175.238 176.300 0.070 0.000 1.008 368 R CA -0.286 55.853 56.100 0.066 0.000 0.896 368 R CB 1.927 32.282 30.300 0.092 0.000 1.187 368 R HN 0.024 nan 8.270 nan 0.000 0.440 369 T N 2.072 116.626 114.554 -0.000 0.000 2.779 369 T HA 0.360 4.710 4.350 0.000 0.000 0.280 369 T C -0.010 174.676 174.700 -0.022 0.000 0.987 369 T CA -0.459 61.647 62.100 0.010 0.000 0.966 369 T CB 1.746 70.575 68.868 -0.064 0.000 0.933 369 T HN 0.105 nan 8.240 nan 0.000 0.442 370 V N 4.423 124.340 119.914 0.005 0.000 2.407 370 V HA 0.342 4.462 4.120 0.000 0.000 0.278 370 V C 0.072 176.158 176.094 -0.014 0.000 1.037 370 V CA -0.669 61.623 62.300 -0.013 0.000 0.900 370 V CB 1.544 33.364 31.823 -0.006 0.000 0.983 370 V HN 0.677 nan 8.190 nan 0.000 0.459 371 V N 5.529 125.428 119.914 -0.025 0.000 2.350 371 V HA 0.322 4.442 4.120 0.000 0.000 0.276 371 V C 0.283 176.371 176.094 -0.011 0.000 1.028 371 V CA -0.777 61.517 62.300 -0.010 0.000 0.860 371 V CB 1.347 33.160 31.823 -0.016 0.000 0.990 371 V HN 0.852 nan 8.190 nan 0.000 0.453 372 K N 5.770 126.170 120.400 -0.001 0.000 2.312 372 K HA 0.350 4.670 4.320 0.000 0.000 0.287 372 K C -0.098 176.473 176.600 -0.049 0.000 1.062 372 K CA -0.621 55.650 56.287 -0.026 0.000 0.934 372 K CB 0.513 33.008 32.500 -0.008 0.000 1.027 372 K HN 0.452 nan 8.250 nan 0.000 0.478 373 I N 0.000 120.473 120.570 -0.162 0.000 2.984 373 I HA 0.000 4.170 4.170 0.000 0.000 0.288 373 I CA 0.000 61.097 61.300 -0.339 0.000 1.566 373 I CB 0.000 37.715 38.000 -0.474 0.000 1.214 373 I HN 0.000 nan 8.210 nan 0.000 0.494