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 1m6w_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANEVIKCKAA VAWEAGKPLS IEEIEVAPPK AHEVRIKIIA TAVCHTDAYT DATA SEQUENCE LSGADPEGCF PVILGHEGAG 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 -0.020 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 N N 2.442 121.128 118.700 -0.023 0.000 2.472 2 N HA 0.359 5.099 4.740 -0.000 0.000 0.277 2 N C -0.300 175.191 175.510 -0.033 0.000 1.081 2 N CA -0.058 52.974 53.050 -0.030 0.000 0.973 2 N CB 1.278 39.747 38.487 -0.030 0.000 1.105 2 N HN 0.669 nan 8.380 nan 0.000 0.470 3 E N 0.498 120.674 120.200 -0.041 0.000 2.254 3 E HA 0.346 4.696 4.350 -0.000 0.000 0.258 3 E C 0.033 176.604 176.600 -0.048 0.000 1.033 3 E CA -0.900 55.477 56.400 -0.038 0.000 0.893 3 E CB 1.457 31.136 29.700 -0.036 0.000 1.204 3 E HN 0.115 nan 8.360 nan 0.000 0.425 4 V N 1.540 121.433 119.914 -0.035 0.000 2.740 4 V HA 0.071 4.191 4.120 -0.000 0.000 0.303 4 V C 0.541 176.603 176.094 -0.052 0.000 1.054 4 V CA 0.339 62.620 62.300 -0.031 0.000 1.106 4 V CB 0.166 31.983 31.823 -0.010 0.000 0.957 4 V HN 0.403 nan 8.190 nan 0.000 0.486 5 I N 4.088 124.621 120.570 -0.062 0.000 2.406 5 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 5 I C -0.274 175.830 176.117 -0.021 0.000 0.999 5 I CA -0.872 60.365 61.300 -0.105 0.000 1.124 5 I CB 1.730 39.566 38.000 -0.273 0.000 1.289 5 I HN 0.485 nan 8.210 nan 0.000 0.441 6 K N 5.910 126.307 120.400 -0.005 0.000 2.248 6 K HA 0.506 4.826 4.320 -0.000 0.000 0.281 6 K C -0.675 175.972 176.600 0.077 0.000 1.054 6 K CA -0.170 56.144 56.287 0.045 0.000 0.903 6 K CB 0.956 33.479 32.500 0.038 0.000 1.077 6 K HN 0.758 nan 8.250 nan 0.000 0.474 7 C N 0.115 119.491 119.300 0.126 0.000 3.316 7 C HA 0.627 5.087 4.460 -0.000 0.000 0.360 7 C C -1.060 174.032 174.990 0.170 0.000 1.560 7 C CA -1.300 57.831 59.018 0.187 0.000 1.229 7 C CB 0.961 28.897 27.740 0.327 0.000 1.823 7 C HN 0.828 nan 8.230 nan 0.000 0.440 8 K N 1.015 121.538 120.400 0.205 0.000 2.110 8 K HA 0.770 5.090 4.320 -0.000 0.000 0.263 8 K C -0.509 176.249 176.600 0.264 0.000 0.975 8 K CA 0.166 56.562 56.287 0.181 0.000 0.895 8 K CB 1.458 34.069 32.500 0.185 0.000 1.060 8 K HN 1.408 nan 8.250 nan 0.000 0.448 9 A N 1.656 124.544 122.820 0.114 0.000 2.604 9 A HA 0.648 4.967 4.320 -0.000 0.000 0.295 9 A C -1.699 175.830 177.584 -0.092 0.000 1.067 9 A CA -0.735 51.382 52.037 0.134 0.000 0.683 9 A CB 1.567 20.567 19.000 -0.000 0.000 1.281 9 A HN 0.713 nan 8.150 nan 0.000 0.407 10 A N 1.202 124.011 122.820 -0.019 0.000 2.366 10 A HA 0.585 4.905 4.320 -0.000 0.000 0.322 10 A C -0.363 177.149 177.584 -0.120 0.000 1.397 10 A CA -0.286 51.671 52.037 -0.134 0.000 0.984 10 A CB -0.366 18.598 19.000 -0.060 0.000 1.149 10 A HN 1.220 nan 8.150 nan 0.000 0.540 11 V N 2.118 121.876 119.914 -0.260 0.000 2.439 11 V HA 0.524 4.644 4.120 -0.000 0.000 0.282 11 V C 0.772 176.617 176.094 -0.416 0.000 1.039 11 V CA -0.127 61.903 62.300 -0.450 0.000 0.913 11 V CB 1.464 32.784 31.823 -0.839 0.000 0.983 11 V HN 0.949 nan 8.190 nan 0.000 0.460 12 A N 4.197 126.836 122.820 -0.301 0.000 2.582 12 A HA 0.343 4.663 4.320 -0.000 0.000 0.336 12 A C 0.401 177.983 177.584 -0.003 0.000 1.445 12 A CA -0.479 51.503 52.037 -0.091 0.000 0.997 12 A CB -0.306 18.742 19.000 0.080 0.000 1.148 12 A HN 1.004 nan 8.150 nan 0.000 0.514 13 W N 1.432 122.741 121.300 0.015 0.000 2.374 13 W HA -0.008 4.652 4.660 -0.000 0.000 0.288 13 W C 1.282 177.767 176.519 -0.056 0.000 1.218 13 W CA 1.359 58.707 57.345 0.005 0.000 1.245 13 W CB 0.323 29.757 29.460 -0.043 0.000 1.126 13 W HN 0.768 nan 8.180 nan 0.000 0.545 14 E N -1.389 118.773 120.200 -0.062 0.000 2.445 14 E HA 0.637 4.987 4.350 -0.000 0.000 0.279 14 E C -1.088 174.898 176.600 -1.023 0.000 1.018 14 E CA -1.165 54.896 56.400 -0.566 0.000 0.816 14 E CB 1.026 30.564 29.700 -0.270 0.000 1.356 14 E HN -0.191 nan 8.360 nan 0.000 0.462 15 A N -0.094 121.935 122.820 -1.318 0.000 2.304 15 A HA 0.588 4.908 4.320 -0.000 0.000 0.271 15 A C 1.190 178.539 177.584 -0.391 0.000 1.091 15 A CA 0.325 51.844 52.037 -0.864 0.000 0.812 15 A CB -0.307 18.331 19.000 -0.603 0.000 1.056 15 A HN 1.521 nan 8.150 nan 0.000 0.489 16 G N -0.126 108.526 108.800 -0.246 0.000 2.175 16 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.265 16 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.265 16 G C 0.206 175.006 174.900 -0.166 0.000 0.979 16 G CA 0.959 45.956 45.100 -0.172 0.000 0.663 16 G HN 0.691 nan 8.290 nan 0.000 0.533 17 K N 0.001 120.286 120.400 -0.192 0.000 2.328 17 K HA 0.536 4.856 4.320 -0.000 0.000 0.246 17 K C -2.617 173.881 176.600 -0.170 0.000 0.955 17 K CA -2.008 54.188 56.287 -0.153 0.000 0.817 17 K CB 1.865 34.288 32.500 -0.128 0.000 1.208 17 K HN -0.057 nan 8.250 nan 0.000 0.432 18 P HA 0.148 nan 4.420 nan 0.000 0.269 18 P C -0.206 176.999 177.300 -0.159 0.000 1.209 18 P CA -0.252 62.745 63.100 -0.172 0.000 0.776 18 P CB 0.434 32.066 31.700 -0.113 0.000 0.876 19 L N 1.150 122.243 121.223 -0.217 0.000 2.461 19 L HA 0.104 4.443 4.340 -0.000 0.000 0.272 19 L C 0.509 177.311 176.870 -0.112 0.000 1.197 19 L CA 0.435 55.173 54.840 -0.170 0.000 0.836 19 L CB 0.086 42.038 42.059 -0.179 0.000 1.105 19 L HN 0.364 nan 8.230 nan 0.000 0.477 20 S N 3.477 119.129 115.700 -0.081 0.000 2.433 20 S HA 0.427 4.897 4.470 -0.000 0.000 0.310 20 S C -0.050 174.497 174.600 -0.087 0.000 1.097 20 S CA -0.640 57.550 58.200 -0.016 0.000 1.103 20 S CB 1.071 64.391 63.200 0.199 0.000 0.992 20 S HN 0.248 nan 8.310 nan 0.000 0.469 21 I N 4.503 124.999 120.570 -0.125 0.000 2.494 21 I HA 0.181 4.351 4.170 -0.000 0.000 0.289 21 I C 0.694 176.763 176.117 -0.081 0.000 1.106 21 I CA 0.397 61.579 61.300 -0.197 0.000 1.369 21 I CB -0.555 37.301 38.000 -0.241 0.000 1.410 21 I HN 0.581 nan 8.210 nan 0.000 0.523 22 E N 5.525 125.688 120.200 -0.063 0.000 2.339 22 E HA 0.434 4.784 4.350 -0.000 0.000 0.262 22 E C -0.506 176.109 176.600 0.026 0.000 0.934 22 E CA -0.854 55.561 56.400 0.026 0.000 0.802 22 E CB 1.958 31.710 29.700 0.086 0.000 1.275 22 E HN 0.299 nan 8.360 nan 0.000 0.427 23 E N 1.623 121.860 120.200 0.061 0.000 2.146 23 E HA 0.385 4.735 4.350 -0.000 0.000 0.282 23 E C 0.039 176.688 176.600 0.083 0.000 0.989 23 E CA -0.330 56.111 56.400 0.069 0.000 0.799 23 E CB 1.039 30.778 29.700 0.065 0.000 1.088 23 E HN 0.431 nan 8.360 nan 0.000 0.397 24 I N -1.229 119.393 120.570 0.087 0.000 3.294 24 I HA 0.601 4.771 4.170 -0.000 0.000 0.311 24 I C -0.558 175.628 176.117 0.115 0.000 1.111 24 I CA -1.200 60.159 61.300 0.098 0.000 0.976 24 I CB 1.978 40.023 38.000 0.074 0.000 1.260 24 I HN -0.010 nan 8.210 nan 0.000 0.474 25 E N 1.436 121.713 120.200 0.129 0.000 2.199 25 E HA 0.614 4.964 4.350 -0.000 0.000 0.269 25 E C -1.329 175.364 176.600 0.155 0.000 0.899 25 E CA -0.673 55.794 56.400 0.112 0.000 0.772 25 E CB 2.475 32.224 29.700 0.082 0.000 1.155 25 E HN 0.448 nan 8.360 nan 0.000 0.408 26 V N 2.428 122.413 119.914 0.118 0.000 2.349 26 V HA 0.568 4.688 4.120 -0.000 0.000 0.284 26 V C 0.125 176.220 176.094 0.002 0.000 1.014 26 V CA -0.999 61.362 62.300 0.101 0.000 0.826 26 V CB 1.169 33.099 31.823 0.178 0.000 1.009 26 V HN 0.873 nan 8.190 nan 0.000 0.431 27 A N 8.582 131.382 122.820 -0.033 0.000 2.492 27 A HA 0.508 4.828 4.320 -0.000 0.000 0.236 27 A C -1.864 175.693 177.584 -0.045 0.000 1.078 27 A CA -0.563 51.452 52.037 -0.036 0.000 0.773 27 A CB -0.200 18.777 19.000 -0.039 0.000 1.023 27 A HN 0.620 nan 8.150 nan 0.000 0.504 28 P HA 0.259 nan 4.420 nan 0.000 0.274 28 P C -2.768 174.512 177.300 -0.034 0.000 1.246 28 P CA -1.467 61.612 63.100 -0.036 0.000 0.795 28 P CB -0.570 31.110 31.700 -0.033 0.000 1.006 29 P HA 0.198 nan 4.420 nan 0.000 0.276 29 P C 0.130 177.410 177.300 -0.033 0.000 1.253 29 P CA 0.272 63.356 63.100 -0.026 0.000 0.766 29 P CB 0.336 32.026 31.700 -0.016 0.000 0.845 30 K N 1.928 122.308 120.400 -0.034 0.000 2.440 30 K HA 0.541 4.861 4.320 -0.000 0.000 0.252 30 K C 0.489 177.065 176.600 -0.039 0.000 1.044 30 K CA -0.798 55.469 56.287 -0.033 0.000 0.962 30 K CB 0.226 32.709 32.500 -0.027 0.000 1.269 30 K HN 0.420 nan 8.250 nan 0.000 0.505 31 A N 1.329 124.125 122.820 -0.039 0.000 2.565 31 A HA -0.055 4.265 4.320 -0.000 0.000 0.237 31 A C -0.088 177.486 177.584 -0.016 0.000 1.053 31 A CA 0.325 52.316 52.037 -0.077 0.000 0.755 31 A CB -0.468 18.517 19.000 -0.026 0.000 0.980 31 A HN 0.871 nan 8.150 nan 0.000 0.506 32 H N -0.095 118.963 119.070 -0.019 0.000 2.741 32 H HA -0.130 4.426 4.556 -0.000 0.000 0.305 32 H C -0.001 175.312 175.328 -0.025 0.000 1.169 32 H CA 1.667 57.703 56.048 -0.020 0.000 1.144 32 H CB -1.329 28.420 29.762 -0.022 0.000 1.397 32 H HN 0.877 nan 8.280 nan 0.000 0.409 33 E N -0.419 119.798 120.200 0.028 0.000 2.336 33 E HA 0.692 5.042 4.350 -0.000 0.000 0.267 33 E C -0.304 176.301 176.600 0.009 0.000 0.906 33 E CA -1.083 55.325 56.400 0.014 0.000 0.781 33 E CB 3.025 32.719 29.700 -0.010 0.000 1.261 33 E HN -0.039 nan 8.360 nan 0.000 0.436 34 V N 1.486 121.411 119.914 0.019 0.000 2.638 34 V HA 0.378 4.498 4.120 -0.000 0.000 0.306 34 V C -0.570 175.552 176.094 0.047 0.000 1.052 34 V CA -0.783 61.534 62.300 0.029 0.000 0.885 34 V CB 1.914 33.757 31.823 0.032 0.000 0.999 34 V HN 0.536 nan 8.190 nan 0.000 0.424 35 R N 4.278 124.812 120.500 0.058 0.000 2.255 35 R HA 0.714 5.054 4.340 -0.000 0.000 0.326 35 R C -1.168 175.213 176.300 0.135 0.000 0.986 35 R CA -0.347 55.813 56.100 0.099 0.000 0.847 35 R CB 0.819 31.171 30.300 0.087 0.000 1.111 35 R HN 0.712 nan 8.270 nan 0.000 0.452 36 I N 3.725 124.385 120.570 0.150 0.000 2.441 36 I HA 0.266 4.436 4.170 -0.000 0.000 0.295 36 I C -0.118 176.044 176.117 0.076 0.000 0.994 36 I CA -0.825 60.540 61.300 0.109 0.000 1.144 36 I CB 1.965 40.003 38.000 0.062 0.000 1.314 36 I HN 0.446 nan 8.210 nan 0.000 0.445 37 K N 6.954 127.340 120.400 -0.023 0.000 2.273 37 K HA 0.333 4.653 4.320 -0.000 0.000 0.287 37 K C -0.537 175.905 176.600 -0.264 0.000 1.089 37 K CA -0.602 55.462 56.287 -0.372 0.000 0.909 37 K CB 0.528 32.846 32.500 -0.304 0.000 1.123 37 K HN 0.442 nan 8.250 nan 0.000 0.473 38 I N 6.503 126.901 120.570 -0.287 0.000 2.533 38 I HA -0.066 4.104 4.170 -0.000 0.000 0.284 38 I C 1.319 177.302 176.117 -0.223 0.000 1.109 38 I CA 0.066 61.251 61.300 -0.193 0.000 1.412 38 I CB 0.594 38.493 38.000 -0.167 0.000 1.396 38 I HN 0.728 nan 8.210 nan 0.000 0.543 39 I N 4.547 125.026 120.570 -0.152 0.000 3.172 39 I HA 0.203 4.373 4.170 -0.000 0.000 0.278 39 I C 0.944 176.985 176.117 -0.127 0.000 1.174 39 I CA 0.606 61.826 61.300 -0.132 0.000 1.445 39 I CB -0.121 37.829 38.000 -0.082 0.000 1.175 39 I HN 0.600 nan 8.210 nan 0.000 0.447 40 A N -0.363 122.394 122.820 -0.106 0.000 2.549 40 A HA 0.690 5.010 4.320 -0.000 0.000 0.297 40 A C -0.523 177.022 177.584 -0.064 0.000 1.061 40 A CA -0.272 51.712 52.037 -0.089 0.000 0.690 40 A CB 2.041 21.007 19.000 -0.058 0.000 1.287 40 A HN 0.054 nan 8.150 nan 0.000 0.402 41 T N -0.467 114.058 114.554 -0.049 0.000 2.853 41 T HA 0.796 5.146 4.350 -0.000 0.000 0.311 41 T C -0.911 173.807 174.700 0.030 0.000 1.307 41 T CA 0.417 62.534 62.100 0.028 0.000 1.019 41 T CB 1.524 70.470 68.868 0.130 0.000 1.264 41 T HN 2.222 nan 8.240 nan 0.000 0.497 42 A N 1.777 124.642 122.820 0.075 0.000 2.532 42 A HA 0.855 5.175 4.320 -0.000 0.000 0.290 42 A C -1.212 176.420 177.584 0.080 0.000 1.143 42 A CA -0.611 51.441 52.037 0.023 0.000 0.728 42 A CB 1.644 20.635 19.000 -0.015 0.000 1.317 42 A HN 0.772 nan 8.150 nan 0.000 0.414 43 V N 0.358 120.246 119.914 -0.043 0.000 2.394 43 V HA 0.439 4.559 4.120 -0.000 0.000 0.282 43 V C 0.099 176.132 176.094 -0.102 0.000 1.031 43 V CA -0.589 61.654 62.300 -0.095 0.000 0.881 43 V CB 0.759 32.279 31.823 -0.505 0.000 0.982 43 V HN 1.013 nan 8.190 nan 0.000 0.451 44 C N 3.884 123.166 119.300 -0.031 0.000 2.397 44 C HA 0.505 4.965 4.460 -0.000 0.000 0.343 44 C C 1.855 176.923 174.990 0.131 0.000 1.188 44 C CA -0.269 58.778 59.018 0.048 0.000 1.992 44 C CB 0.710 28.466 27.740 0.027 0.000 2.358 44 C HN 1.034 nan 8.230 nan 0.000 0.518 45 H N 1.169 120.311 119.070 0.120 0.000 2.426 45 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 45 H C 2.042 177.510 175.328 0.232 0.000 1.107 45 H CA 2.828 58.970 56.048 0.156 0.000 1.298 45 H CB 0.236 30.068 29.762 0.117 0.000 1.377 45 H HN 0.819 nan 8.280 nan 0.000 0.519 46 T N -0.025 114.742 114.554 0.354 0.000 2.788 46 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 46 T C 1.449 176.391 174.700 0.402 0.000 1.044 46 T CA 1.400 63.707 62.100 0.344 0.000 1.139 46 T CB -0.150 68.831 68.868 0.188 0.000 0.867 46 T HN 0.472 nan 8.240 nan 0.000 0.454 47 D N 1.493 122.144 120.400 0.418 0.000 2.097 47 D HA -0.055 4.585 4.640 -0.000 0.000 0.195 47 D C 2.433 178.979 176.300 0.409 0.000 0.989 47 D CA 1.319 55.537 54.000 0.363 0.000 0.827 47 D CB -0.286 40.744 40.800 0.383 0.000 0.966 47 D HN 0.418 nan 8.370 nan 0.000 0.456 48 A N 0.572 123.678 122.820 0.477 0.000 1.933 48 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 48 A C 2.148 179.933 177.584 0.335 0.000 1.175 48 A CA 1.104 53.442 52.037 0.502 0.000 0.628 48 A CB -0.973 18.252 19.000 0.374 0.000 0.814 48 A HN 0.289 nan 8.150 nan 0.000 0.444 49 Y N 1.463 121.891 120.300 0.213 0.000 2.165 49 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 49 Y C 2.567 178.552 175.900 0.142 0.000 1.155 49 Y CA 2.225 60.428 58.100 0.172 0.000 1.164 49 Y CB -0.864 37.699 38.460 0.171 0.000 0.978 49 Y HN 0.307 nan 8.280 nan 0.000 0.513 50 T N 0.945 115.521 114.554 0.037 0.000 2.777 50 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 50 T C 1.839 176.560 174.700 0.035 0.000 1.040 50 T CA 1.364 63.408 62.100 -0.093 0.000 1.141 50 T CB -0.662 68.142 68.868 -0.107 0.000 0.868 50 T HN 0.294 nan 8.240 nan 0.000 0.444 51 L N 2.125 123.391 121.223 0.073 0.000 2.046 51 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 51 L C 2.603 179.492 176.870 0.033 0.000 1.077 51 L CA 2.095 56.993 54.840 0.097 0.000 0.747 51 L CB -0.960 41.060 42.059 -0.066 0.000 0.896 51 L HN 0.350 nan 8.230 nan 0.000 0.432 52 S N -0.869 114.839 115.700 0.014 0.000 2.419 52 S HA -0.007 4.463 4.470 -0.000 0.000 0.235 52 S C 1.785 176.361 174.600 -0.041 0.000 1.019 52 S CA 1.067 59.253 58.200 -0.023 0.000 0.982 52 S CB -0.784 62.431 63.200 0.026 0.000 0.789 52 S HN 0.931 nan 8.310 nan 0.000 0.490 53 G N 0.479 109.269 108.800 -0.017 0.000 2.195 53 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.246 53 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.246 53 G C 0.864 175.725 174.900 -0.065 0.000 0.984 53 G CA 0.176 45.277 45.100 0.002 0.000 0.633 53 G HN 1.421 nan 8.290 nan 0.000 0.525 54 A N -0.140 122.600 122.820 -0.133 0.000 2.248 54 A HA 0.306 4.626 4.320 -0.000 0.000 0.210 54 A C 0.949 178.367 177.584 -0.277 0.000 1.174 54 A CA 1.325 53.294 52.037 -0.113 0.000 0.750 54 A CB -0.051 18.976 19.000 0.046 0.000 0.780 54 A HN 0.473 nan 8.150 nan 0.000 0.478 55 D N -0.495 119.628 120.400 -0.462 0.000 2.274 55 D HA 0.306 4.946 4.640 -0.000 0.000 0.239 55 D C -1.737 174.496 176.300 -0.113 0.000 1.104 55 D CA -1.768 51.983 54.000 -0.414 0.000 0.840 55 D CB 1.531 42.021 40.800 -0.516 0.000 1.100 55 D HN -0.036 nan 8.370 nan 0.000 0.477 56 P HA -0.093 nan 4.420 nan 0.000 0.215 56 P C 0.306 177.608 177.300 0.003 0.000 1.157 56 P CA 1.116 64.222 63.100 0.009 0.000 0.868 56 P CB 0.314 32.033 31.700 0.032 0.000 0.788 57 E N -0.553 119.644 120.200 -0.004 0.000 2.403 57 E HA 0.185 4.535 4.350 -0.000 0.000 0.188 57 E C 0.799 177.372 176.600 -0.044 0.000 1.056 57 E CA -0.380 56.012 56.400 -0.013 0.000 0.892 57 E CB -0.154 29.541 29.700 -0.008 0.000 1.049 57 E HN 0.153 nan 8.360 nan 0.000 0.465 58 G N 0.829 109.588 108.800 -0.068 0.000 2.364 58 G HA2 0.221 4.181 3.960 -0.000 0.000 0.267 58 G HA3 0.221 4.181 3.960 -0.000 0.000 0.267 58 G C -0.291 174.466 174.900 -0.239 0.000 1.233 58 G CA -0.300 44.696 45.100 -0.173 0.000 0.885 58 G HN 0.147 nan 8.290 nan 0.000 0.490 59 C N 1.792 120.850 119.300 -0.403 0.000 2.493 59 C HA 0.787 5.247 4.460 -0.000 0.000 0.326 59 C C -0.440 174.177 174.990 -0.621 0.000 1.200 59 C CA -0.682 58.152 59.018 -0.307 0.000 1.739 59 C CB 0.594 28.266 27.740 -0.113 0.000 2.300 59 C HN 0.628 nan 8.230 nan 0.000 0.500 60 F N 1.744 121.695 119.950 0.002 0.000 2.593 60 F HA 0.639 5.166 4.527 -0.000 0.000 0.320 60 F C -1.872 173.955 175.800 0.043 0.000 1.060 60 F CA -1.912 56.087 58.000 -0.001 0.000 0.940 60 F CB 0.900 39.901 39.000 0.001 0.000 1.268 60 F HN 0.397 nan 8.300 nan 0.000 0.475 61 P HA 0.418 nan 4.420 nan 0.000 0.277 61 P C -1.317 175.965 177.300 -0.031 0.000 1.240 61 P CA -0.295 62.900 63.100 0.159 0.000 0.798 61 P CB 2.357 34.111 31.700 0.091 0.000 0.979 62 V N 2.601 122.440 119.914 -0.125 0.000 3.120 62 V HA 0.423 4.543 4.120 -0.000 0.000 0.303 62 V C -1.144 174.794 176.094 -0.259 0.000 1.238 62 V CA -1.030 61.153 62.300 -0.196 0.000 1.008 62 V CB 2.301 33.963 31.823 -0.269 0.000 1.064 62 V HN 0.385 nan 8.190 nan 0.000 0.434 63 I N 6.283 126.688 120.570 -0.275 0.000 2.307 63 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 63 I C 0.314 176.288 176.117 -0.239 0.000 1.054 63 I CA -0.190 60.928 61.300 -0.303 0.000 1.218 63 I CB 1.047 38.709 38.000 -0.563 0.000 1.398 63 I HN 0.502 nan 8.210 nan 0.000 0.475 64 L N 5.107 126.149 121.223 -0.303 0.000 2.506 64 L HA 0.569 4.909 4.340 -0.000 0.000 0.199 64 L C 0.812 177.166 176.870 -0.859 0.000 1.178 64 L CA -0.289 54.201 54.840 -0.583 0.000 0.868 64 L CB 0.014 41.746 42.059 -0.546 0.000 1.451 64 L HN 0.762 nan 8.230 nan 0.000 0.526 65 G N -0.007 108.171 108.800 -1.038 0.000 3.322 65 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 65 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 65 G C -0.374 174.433 174.900 -0.156 0.000 1.015 65 G CA -0.083 44.274 45.100 -1.238 0.000 0.826 65 G HN 1.070 nan 8.290 nan 0.000 0.538 66 H N 0.183 119.163 119.070 -0.150 0.000 3.367 66 H HA 0.318 4.873 4.556 -0.000 0.000 0.257 66 H C -0.070 175.283 175.328 0.043 0.000 1.201 66 H CA 0.232 56.251 56.048 -0.048 0.000 1.102 66 H CB 0.696 30.369 29.762 -0.149 0.000 1.656 66 H HN 0.557 nan 8.280 nan 0.000 0.662 67 E N 1.267 121.354 120.200 -0.189 0.000 2.183 67 E HA 0.540 4.890 4.350 -0.000 0.000 0.250 67 E C -0.427 176.168 176.600 -0.009 0.000 0.901 67 E CA -0.590 55.749 56.400 -0.101 0.000 0.741 67 E CB 1.790 31.399 29.700 -0.152 0.000 1.182 67 E HN 0.556 nan 8.360 nan 0.000 0.425 68 G N 1.093 109.899 108.800 0.009 0.000 2.695 68 G HA2 0.768 4.728 3.960 -0.000 0.000 0.290 68 G HA3 0.768 4.728 3.960 -0.000 0.000 0.290 68 G C -1.605 173.292 174.900 -0.005 0.000 1.410 68 G CA -0.554 44.550 45.100 0.008 0.000 0.844 68 G HN 0.435 nan 8.290 nan 0.000 0.478 69 A N -1.022 121.786 122.820 -0.020 0.000 2.520 69 A HA 1.014 5.334 4.320 -0.000 0.000 0.298 69 A C 0.041 177.604 177.584 -0.035 0.000 1.051 69 A CA 0.238 52.262 52.037 -0.023 0.000 0.690 69 A CB 1.762 20.746 19.000 -0.027 0.000 1.281 69 A HN 2.265 nan 8.150 nan 0.000 0.402 70 G N -0.175 108.608 108.800 -0.028 0.000 2.578 70 G HA2 0.597 4.557 3.960 -0.000 0.000 0.302 70 G HA3 0.597 4.557 3.960 -0.000 0.000 0.302 70 G C -1.676 173.211 174.900 -0.022 0.000 1.243 70 G CA -0.457 44.618 45.100 -0.042 0.000 0.843 70 G HN 0.850 nan 8.290 nan 0.000 0.486 71 I N 0.581 121.139 120.570 -0.021 0.000 2.498 71 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 71 I C -0.067 176.067 176.117 0.029 0.000 1.032 71 I CA -1.076 60.227 61.300 0.004 0.000 1.073 71 I CB 2.345 40.348 38.000 0.006 0.000 1.251 71 I HN 0.165 nan 8.210 nan 0.000 0.426 72 V N 5.736 125.672 119.914 0.036 0.000 2.493 72 V HA -0.052 4.068 4.120 -0.000 0.000 0.292 72 V C 1.327 177.465 176.094 0.072 0.000 1.016 72 V CA 0.496 62.827 62.300 0.051 0.000 1.097 72 V CB 0.597 32.442 31.823 0.037 0.000 0.947 72 V HN 0.854 nan 8.190 nan 0.000 0.479 73 E N 3.412 123.679 120.200 0.111 0.000 2.102 73 E HA 0.017 4.367 4.350 -0.000 0.000 0.190 73 E C 0.663 177.306 176.600 0.073 0.000 0.971 73 E CA 1.085 57.567 56.400 0.136 0.000 0.821 73 E CB 0.751 30.610 29.700 0.265 0.000 0.777 73 E HN 0.863 nan 8.360 nan 0.000 0.460 74 S N -0.819 114.915 115.700 0.057 0.000 2.578 74 S HA 0.467 4.937 4.470 -0.000 0.000 0.272 74 S C -0.702 173.909 174.600 0.019 0.000 1.145 74 S CA -0.460 57.756 58.200 0.026 0.000 0.835 74 S CB 1.387 64.592 63.200 0.008 0.000 1.104 74 S HN 0.154 nan 8.310 nan 0.000 0.458 75 V N -0.392 119.524 119.914 0.002 0.000 2.864 75 V HA 1.021 5.141 4.120 -0.000 0.000 0.314 75 V C 0.669 176.746 176.094 -0.029 0.000 1.073 75 V CA -0.052 62.243 62.300 -0.009 0.000 0.956 75 V CB 1.052 32.869 31.823 -0.011 0.000 1.023 75 V HN 1.451 nan 8.190 nan 0.000 0.435 76 G N 1.103 109.877 108.800 -0.043 0.000 2.563 76 G HA2 0.397 4.357 3.960 -0.000 0.000 0.283 76 G HA3 0.397 4.357 3.960 -0.000 0.000 0.283 76 G C -0.201 174.632 174.900 -0.111 0.000 1.309 76 G CA -0.561 44.499 45.100 -0.066 0.000 1.022 76 G HN 1.119 nan 8.290 nan 0.000 0.501 77 E N -0.738 119.387 120.200 -0.124 0.000 2.452 77 E HA 0.315 4.665 4.350 -0.000 0.000 0.261 77 E C 1.356 177.771 176.600 -0.309 0.000 0.987 77 E CA 0.949 57.256 56.400 -0.155 0.000 0.926 77 E CB -0.008 29.625 29.700 -0.112 0.000 0.934 77 E HN 1.039 nan 8.360 nan 0.000 0.452 78 G N 2.740 111.381 108.800 -0.266 0.000 2.225 78 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 78 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 78 G C 0.149 174.876 174.900 -0.288 0.000 0.988 78 G CA 0.134 45.013 45.100 -0.367 0.000 0.625 78 G HN 0.535 nan 8.290 nan 0.000 0.527 79 V N 2.091 121.875 119.914 -0.217 0.000 2.427 79 V HA 0.474 4.594 4.120 -0.000 0.000 0.268 79 V C 1.318 177.394 176.094 -0.030 0.000 1.046 79 V CA 1.170 63.425 62.300 -0.075 0.000 0.970 79 V CB 1.107 32.900 31.823 -0.050 0.000 1.001 79 V HN 0.363 nan 8.190 nan 0.000 0.476 80 T N 2.937 117.493 114.554 0.004 0.000 2.999 80 T HA 0.073 4.423 4.350 -0.000 0.000 0.247 80 T C 1.595 176.303 174.700 0.014 0.000 1.012 80 T CA -0.041 62.064 62.100 0.007 0.000 1.048 80 T CB 0.179 69.056 68.868 0.015 0.000 1.020 80 T HN 0.537 nan 8.240 nan 0.000 0.478 81 K N 0.653 121.066 120.400 0.023 0.000 2.366 81 K HA 0.241 4.561 4.320 -0.000 0.000 0.198 81 K C 0.172 176.782 176.600 0.018 0.000 1.044 81 K CA 0.539 56.839 56.287 0.021 0.000 0.973 81 K CB 0.173 32.688 32.500 0.026 0.000 0.767 81 K HN 0.279 nan 8.250 nan 0.000 0.475 82 L N 1.357 122.590 121.223 0.017 0.000 2.354 82 L HA 0.387 4.727 4.340 -0.000 0.000 0.269 82 L C -0.570 176.307 176.870 0.011 0.000 1.005 82 L CA -0.926 53.923 54.840 0.015 0.000 0.819 82 L CB 1.914 43.984 42.059 0.019 0.000 1.311 82 L HN -0.022 nan 8.230 nan 0.000 0.423 83 K N 1.201 121.609 120.400 0.013 0.000 2.533 83 K HA 0.811 5.131 4.320 -0.000 0.000 0.272 83 K C -1.090 175.520 176.600 0.018 0.000 0.985 83 K CA -0.957 55.337 56.287 0.012 0.000 0.876 83 K CB 1.775 34.281 32.500 0.009 0.000 1.452 83 K HN 0.477 nan 8.250 nan 0.000 0.439 84 A N 0.279 123.110 122.820 0.019 0.000 2.546 84 A HA 0.416 4.736 4.320 -0.000 0.000 0.243 84 A C 1.250 178.849 177.584 0.025 0.000 1.063 84 A CA 1.234 53.287 52.037 0.027 0.000 0.757 84 A CB -1.213 17.802 19.000 0.025 0.000 0.991 84 A HN 1.479 nan 8.150 nan 0.000 0.503 85 G N 1.967 110.785 108.800 0.030 0.000 2.232 85 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.226 85 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.226 85 G C -0.024 174.888 174.900 0.020 0.000 0.996 85 G CA 0.192 45.306 45.100 0.024 0.000 0.626 85 G HN 0.812 nan 8.290 nan 0.000 0.509 86 D N 1.904 122.316 120.400 0.019 0.000 2.455 86 D HA 0.422 5.062 4.640 -0.000 0.000 0.241 86 D C 0.638 176.947 176.300 0.015 0.000 1.138 86 D CA 0.784 54.794 54.000 0.016 0.000 0.877 86 D CB 0.924 41.734 40.800 0.016 0.000 1.187 86 D HN 0.152 nan 8.370 nan 0.000 0.451 87 T N 1.508 116.069 114.554 0.012 0.000 2.794 87 T HA 0.453 4.803 4.350 -0.000 0.000 0.296 87 T C 0.356 175.061 174.700 0.008 0.000 0.949 87 T CA -0.591 61.514 62.100 0.009 0.000 1.101 87 T CB 0.625 69.499 68.868 0.009 0.000 0.905 87 T HN 0.254 nan 8.240 nan 0.000 0.516 88 V N 1.031 120.949 119.914 0.006 0.000 3.181 88 V HA 0.760 4.880 4.120 -0.000 0.000 0.308 88 V C -1.165 174.930 176.094 0.003 0.000 1.214 88 V CA -1.285 61.019 62.300 0.006 0.000 1.053 88 V CB 2.088 33.918 31.823 0.011 0.000 1.069 88 V HN 0.794 nan 8.190 nan 0.000 0.441 89 I N 1.723 122.295 120.570 0.003 0.000 2.499 89 I HA 0.532 4.702 4.170 -0.000 0.000 0.288 89 I C -2.751 173.366 176.117 0.001 0.000 1.048 89 I CA -2.048 59.254 61.300 0.003 0.000 1.062 89 I CB 2.885 40.888 38.000 0.005 0.000 1.238 89 I HN 0.490 nan 8.210 nan 0.000 0.426 90 P HA 0.307 nan 4.420 nan 0.000 0.275 90 P C -1.176 176.109 177.300 -0.025 0.000 1.228 90 P CA -0.152 62.954 63.100 0.010 0.000 0.786 90 P CB 0.605 32.330 31.700 0.041 0.000 0.927 91 L N 3.154 124.334 121.223 -0.072 0.000 2.349 91 L HA 0.381 4.721 4.340 -0.000 0.000 0.278 91 L C 0.968 177.720 176.870 -0.197 0.000 0.996 91 L CA -0.746 53.961 54.840 -0.221 0.000 0.825 91 L CB 1.379 43.282 42.059 -0.261 0.000 1.243 91 L HN 0.501 nan 8.230 nan 0.000 0.412 92 Y N 1.773 121.906 120.300 -0.279 0.000 2.544 92 Y HA 0.300 4.850 4.550 0.000 0.000 0.286 92 Y C 0.532 176.280 175.900 -0.252 0.000 1.141 92 Y CA -0.192 57.765 58.100 -0.239 0.000 1.299 92 Y CB 0.163 38.484 38.460 -0.232 0.000 1.030 92 Y HN 0.219 nan 8.280 nan 0.000 0.543 93 I N 4.155 124.338 120.570 -0.646 0.000 2.405 93 I HA 0.364 4.534 4.170 -0.000 0.000 0.280 93 I C -2.565 173.368 176.117 -0.306 0.000 1.027 93 I CA -3.089 57.942 61.300 -0.448 0.000 1.161 93 I CB 0.945 38.608 38.000 -0.563 0.000 1.300 93 I HN -0.007 nan 8.210 nan 0.000 0.463 94 P HA 0.220 nan 4.420 nan 0.000 0.286 94 P C -0.728 176.530 177.300 -0.070 0.000 1.293 94 P CA -0.424 62.608 63.100 -0.113 0.000 0.770 94 P CB 0.830 32.477 31.700 -0.089 0.000 1.206 95 Q N -0.551 119.225 119.800 -0.040 0.000 3.345 95 Q HA 0.183 4.523 4.340 -0.000 0.000 0.204 95 Q C 0.429 176.425 176.000 -0.007 0.000 0.847 95 Q CA -0.304 55.494 55.803 -0.007 0.000 0.780 95 Q CB -0.030 28.717 28.738 0.015 0.000 1.426 95 Q HN 0.663 nan 8.270 nan 0.000 0.460 96 C N 0.151 119.444 119.300 -0.012 0.000 2.432 96 C HA 0.309 4.769 4.460 -0.000 0.000 0.280 96 C C 1.643 176.630 174.990 -0.004 0.000 1.353 96 C CA 0.992 59.999 59.018 -0.018 0.000 1.766 96 C CB -1.022 26.701 27.740 -0.028 0.000 1.924 96 C HN 1.060 nan 8.230 nan 0.000 0.509 97 G N 1.349 110.157 108.800 0.013 0.000 2.162 97 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 97 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 97 G C 0.513 175.424 174.900 0.018 0.000 0.976 97 G CA 0.859 45.971 45.100 0.020 0.000 0.655 97 G HN 0.888 nan 8.290 nan 0.000 0.533 98 E N -1.284 118.927 120.200 0.017 0.000 2.568 98 E HA 0.234 4.584 4.350 -0.000 0.000 0.220 98 E C 1.615 178.232 176.600 0.028 0.000 0.869 98 E CA 0.122 56.531 56.400 0.015 0.000 1.268 98 E CB -0.357 29.343 29.700 0.000 0.000 1.252 98 E HN 0.925 nan 8.360 nan 0.000 0.606 99 C N 2.183 121.512 119.300 0.048 0.000 2.633 99 C HA 0.317 4.777 4.460 -0.000 0.000 0.345 99 C C 1.942 176.993 174.990 0.101 0.000 1.384 99 C CA -0.063 59.005 59.018 0.084 0.000 2.418 99 C CB 1.155 28.965 27.740 0.117 0.000 2.425 99 C HN 0.495 nan 8.230 nan 0.000 0.705 100 K N -0.002 120.464 120.400 0.110 0.000 2.209 100 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 100 K C 1.298 177.868 176.600 -0.051 0.000 1.048 100 K CA 1.714 58.002 56.287 0.002 0.000 0.940 100 K CB -0.426 32.026 32.500 -0.079 0.000 0.729 100 K HN 0.691 nan 8.250 nan 0.000 0.451 101 F N 1.703 121.649 119.950 -0.008 0.000 2.098 101 F HA -0.066 4.461 4.527 -0.000 0.000 0.294 101 F C 2.562 178.361 175.800 -0.001 0.000 1.107 101 F CA 0.544 58.541 58.000 -0.005 0.000 1.234 101 F CB -0.774 38.222 39.000 -0.006 0.000 1.002 101 F HN 0.054 nan 8.300 nan 0.000 0.472 102 C N 0.273 119.691 119.300 0.197 0.000 2.419 102 C HA -0.131 4.329 4.460 -0.000 0.000 0.281 102 C C 2.752 177.781 174.990 0.064 0.000 1.336 102 C CA 0.704 59.787 59.018 0.107 0.000 1.770 102 C CB -1.375 26.411 27.740 0.076 0.000 1.929 102 C HN 0.408 nan 8.230 nan 0.000 0.509 103 L N 0.435 121.685 121.223 0.045 0.000 2.418 103 L HA 0.044 4.384 4.340 -0.000 0.000 0.218 103 L C 0.964 177.832 176.870 -0.003 0.000 1.125 103 L CA 0.456 55.305 54.840 0.016 0.000 0.835 103 L CB -0.460 41.602 42.059 0.004 0.000 0.953 103 L HN 0.391 nan 8.230 nan 0.000 0.454 104 N N 0.529 119.220 118.700 -0.014 0.000 2.419 104 N HA 0.132 4.872 4.740 -0.000 0.000 0.264 104 N C -1.941 173.563 175.510 -0.009 0.000 1.031 104 N CA -1.678 51.350 53.050 -0.037 0.000 0.951 104 N CB 1.904 40.332 38.487 -0.099 0.000 1.101 104 N HN -0.189 nan 8.380 nan 0.000 0.488 105 P HA -0.036 nan 4.420 nan 0.000 0.225 105 P C 0.349 177.645 177.300 -0.007 0.000 1.148 105 P CA 1.225 64.324 63.100 -0.001 0.000 0.779 105 P CB 0.344 32.041 31.700 -0.006 0.000 0.780 106 K N -1.658 118.732 120.400 -0.016 0.000 2.487 106 K HA 0.111 4.431 4.320 -0.000 0.000 0.192 106 K C 0.720 177.320 176.600 -0.001 0.000 1.027 106 K CA 0.485 56.761 56.287 -0.018 0.000 1.054 106 K CB 0.102 32.586 32.500 -0.027 0.000 0.824 106 K HN 0.101 nan 8.250 nan 0.000 0.510 107 T N 0.158 114.726 114.554 0.023 0.000 2.843 107 T HA 0.173 4.523 4.350 -0.000 0.000 0.302 107 T C -1.000 173.758 174.700 0.097 0.000 1.232 107 T CA -0.877 61.265 62.100 0.071 0.000 1.009 107 T CB 1.153 70.101 68.868 0.132 0.000 1.254 107 T HN 0.204 nan 8.240 nan 0.000 0.504 108 N N 2.217 120.986 118.700 0.114 0.000 2.160 108 N HA 0.128 4.868 4.740 -0.000 0.000 0.226 108 N C -0.026 175.546 175.510 0.103 0.000 1.256 108 N CA -0.214 52.907 53.050 0.118 0.000 0.890 108 N CB -0.043 38.525 38.487 0.134 0.000 1.116 108 N HN 0.497 nan 8.380 nan 0.000 0.517 109 L N 1.835 123.132 121.223 0.124 0.000 2.391 109 L HA 0.200 4.540 4.340 -0.000 0.000 0.249 109 L C 0.521 177.317 176.870 -0.123 0.000 1.308 109 L CA -0.586 54.262 54.840 0.014 0.000 1.209 109 L CB -0.497 41.568 42.059 0.010 0.000 1.401 109 L HN 0.172 nan 8.230 nan 0.000 0.416 110 C N 2.274 121.534 119.300 -0.066 0.000 2.596 110 C HA -0.010 4.450 4.460 -0.000 0.000 0.414 110 C C 1.695 176.540 174.990 -0.241 0.000 1.396 110 C CA -0.211 58.751 59.018 -0.092 0.000 1.698 110 C CB 0.229 27.942 27.740 -0.044 0.000 2.572 110 C HN 0.686 nan 8.230 nan 0.000 0.604 111 Q N 3.221 122.828 119.800 -0.322 0.000 2.319 111 Q HA 0.016 4.356 4.340 -0.000 0.000 0.209 111 Q C 1.857 177.758 176.000 -0.165 0.000 0.884 111 Q CA 0.091 55.695 55.803 -0.332 0.000 0.938 111 Q CB -0.178 28.256 28.738 -0.506 0.000 1.098 111 Q HN 0.876 nan 8.270 nan 0.000 0.517 112 K N 2.233 122.569 120.400 -0.106 0.000 2.097 112 K HA -0.182 4.138 4.320 -0.000 0.000 0.214 112 K C 1.602 178.155 176.600 -0.078 0.000 1.052 112 K CA 1.853 58.096 56.287 -0.072 0.000 0.932 112 K CB -0.164 32.300 32.500 -0.060 0.000 0.716 112 K HN 0.419 nan 8.250 nan 0.000 0.455 113 I N -4.071 116.445 120.570 -0.090 0.000 3.966 113 I HA 0.299 4.469 4.170 -0.000 0.000 0.324 113 I C 1.237 177.299 176.117 -0.092 0.000 1.517 113 I CA -0.677 60.572 61.300 -0.085 0.000 1.117 113 I CB 0.478 38.429 38.000 -0.082 0.000 1.190 113 I HN -0.105 nan 8.210 nan 0.000 0.466 114 R N 2.008 122.444 120.500 -0.106 0.000 2.115 114 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 114 R C 2.106 178.354 176.300 -0.086 0.000 1.133 114 R CA 2.006 58.042 56.100 -0.107 0.000 0.935 114 R CB -0.811 29.408 30.300 -0.134 0.000 0.853 114 R HN 0.423 nan 8.270 nan 0.000 0.433 115 V N 0.645 120.513 119.914 -0.076 0.000 2.219 115 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 115 V C 2.584 178.644 176.094 -0.057 0.000 1.053 115 V CA 2.772 65.036 62.300 -0.060 0.000 1.009 115 V CB -1.383 30.410 31.823 -0.049 0.000 0.636 115 V HN 0.586 nan 8.190 nan 0.000 0.445 116 T N -1.420 113.097 114.554 -0.061 0.000 2.720 116 T HA -0.362 3.988 4.350 -0.000 0.000 0.268 116 T C 1.857 176.513 174.700 -0.072 0.000 1.037 116 T CA 2.023 64.084 62.100 -0.064 0.000 1.144 116 T CB -0.535 68.288 68.868 -0.075 0.000 0.864 116 T HN 0.539 nan 8.240 nan 0.000 0.444 117 Q N 1.424 121.175 119.800 -0.082 0.000 2.096 117 Q HA -0.045 4.295 4.340 -0.000 0.000 0.204 117 Q C 2.565 178.519 176.000 -0.077 0.000 0.982 117 Q CA 1.730 57.482 55.803 -0.084 0.000 0.850 117 Q CB -0.863 27.821 28.738 -0.091 0.000 0.901 117 Q HN 0.694 nan 8.270 nan 0.000 0.422 118 G N 0.308 109.063 108.800 -0.074 0.000 2.498 118 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 118 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 118 G C 0.965 175.837 174.900 -0.047 0.000 1.119 118 G CA 0.540 45.600 45.100 -0.068 0.000 0.766 118 G HN 0.296 nan 8.290 nan 0.000 0.552 119 K N -0.143 120.234 120.400 -0.037 0.000 2.372 119 K HA 0.312 4.632 4.320 -0.000 0.000 0.200 119 K C 1.232 177.833 176.600 0.002 0.000 1.022 119 K CA 0.242 56.518 56.287 -0.019 0.000 1.125 119 K CB 0.633 33.122 32.500 -0.018 0.000 0.855 119 K HN 0.205 nan 8.250 nan 0.000 0.524 120 G N 2.054 110.859 108.800 0.007 0.000 2.272 120 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.280 120 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.280 120 G C -0.264 174.681 174.900 0.075 0.000 1.067 120 G CA 0.157 45.303 45.100 0.076 0.000 0.902 120 G HN 0.183 nan 8.290 nan 0.000 0.500 121 L N -1.024 120.171 121.223 -0.047 0.000 2.350 121 L HA 0.698 5.037 4.340 -0.000 0.000 0.260 121 L C 0.694 177.406 176.870 -0.264 0.000 1.015 121 L CA -1.626 53.134 54.840 -0.134 0.000 0.821 121 L CB 1.467 43.487 42.059 -0.065 0.000 1.370 121 L HN -0.005 nan 8.230 nan 0.000 0.416 122 M N 0.882 120.281 119.600 -0.335 0.000 2.114 122 M HA 0.241 4.721 4.480 -0.000 0.000 0.293 122 M C -1.509 174.701 176.300 -0.150 0.000 1.201 122 M CA -2.028 53.102 55.300 -0.283 0.000 1.107 122 M CB -0.105 32.333 32.600 -0.270 0.000 1.405 122 M HN 0.224 nan 8.290 nan 0.000 0.486 123 P HA -0.179 nan 4.420 nan 0.000 0.218 123 P C 0.460 177.725 177.300 -0.058 0.000 1.146 123 P CA 1.369 64.424 63.100 -0.075 0.000 0.813 123 P CB -0.065 31.600 31.700 -0.058 0.000 0.778 124 D N -1.773 118.593 120.400 -0.057 0.000 2.336 124 D HA 0.052 4.692 4.640 -0.000 0.000 0.229 124 D C 1.287 177.564 176.300 -0.039 0.000 1.061 124 D CA 0.567 54.543 54.000 -0.039 0.000 0.875 124 D CB -0.985 39.796 40.800 -0.031 0.000 0.904 124 D HN 0.197 nan 8.370 nan 0.000 0.525 125 G N 0.193 108.962 108.800 -0.052 0.000 2.136 125 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 125 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 125 G C 0.337 175.217 174.900 -0.032 0.000 0.989 125 G CA 0.673 45.749 45.100 -0.040 0.000 0.682 125 G HN 0.873 nan 8.290 nan 0.000 0.522 126 T N -2.900 111.626 114.554 -0.046 0.000 2.901 126 T HA 0.775 5.125 4.350 -0.000 0.000 0.293 126 T C -0.220 174.460 174.700 -0.033 0.000 1.084 126 T CA 0.282 62.368 62.100 -0.023 0.000 1.008 126 T CB 2.179 71.039 68.868 -0.014 0.000 1.170 126 T HN 1.179 nan 8.240 nan 0.000 0.509 127 S N -0.539 115.186 115.700 0.041 0.000 2.565 127 S HA 0.454 4.924 4.470 -0.000 0.000 0.290 127 S C 0.761 175.413 174.600 0.088 0.000 1.150 127 S CA -0.923 57.367 58.200 0.151 0.000 1.058 127 S CB 0.871 64.219 63.200 0.247 0.000 1.032 127 S HN 0.660 nan 8.310 nan 0.000 0.510 128 R N 1.829 122.375 120.500 0.075 0.000 2.300 128 R HA 0.191 4.531 4.340 -0.000 0.000 0.199 128 R C -0.716 175.408 176.300 -0.294 0.000 0.920 128 R CA 0.258 56.240 56.100 -0.196 0.000 1.046 128 R CB -0.348 29.759 30.300 -0.321 0.000 0.984 128 R HN 0.512 nan 8.270 nan 0.000 0.493 129 F N 0.962 120.922 119.950 0.018 0.000 2.421 129 F HA 0.351 4.878 4.527 -0.000 0.000 0.337 129 F C 0.935 176.736 175.800 0.002 0.000 1.105 129 F CA -0.736 57.239 58.000 -0.041 0.000 1.049 129 F CB 1.534 40.444 39.000 -0.150 0.000 1.139 129 F HN -0.181 nan 8.300 nan 0.000 0.479 130 T N -1.006 113.680 114.554 0.220 0.000 2.894 130 T HA 0.635 4.985 4.350 -0.000 0.000 0.309 130 T C -1.445 173.341 174.700 0.142 0.000 1.208 130 T CA -0.958 61.234 62.100 0.153 0.000 1.016 130 T CB 1.494 70.434 68.868 0.119 0.000 1.192 130 T HN 0.907 nan 8.240 nan 0.000 0.491 131 C N 2.573 121.973 119.300 0.166 0.000 2.924 131 C HA 0.602 5.062 4.460 -0.000 0.000 0.400 131 C C -0.514 174.646 174.990 0.284 0.000 1.032 131 C CA -0.513 58.628 59.018 0.206 0.000 1.236 131 C CB -0.636 27.208 27.740 0.173 0.000 1.660 131 C HN 1.205 nan 8.230 nan 0.000 0.510 132 K N 4.267 124.781 120.400 0.189 0.000 3.150 132 K HA -0.178 4.141 4.320 -0.000 0.000 0.267 132 K C 1.032 177.697 176.600 0.109 0.000 1.028 132 K CA 1.179 57.546 56.287 0.133 0.000 0.753 132 K CB -1.510 31.061 32.500 0.119 0.000 1.288 132 K HN 2.117 nan 8.250 nan 0.000 0.473 133 G N -0.335 108.527 108.800 0.104 0.000 2.175 133 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.265 133 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.265 133 G C -0.110 174.854 174.900 0.107 0.000 0.979 133 G CA 0.847 45.998 45.100 0.085 0.000 0.663 133 G HN 0.226 nan 8.290 nan 0.000 0.533 134 K N 0.763 121.262 120.400 0.166 0.000 2.221 134 K HA 0.518 4.838 4.320 -0.000 0.000 0.258 134 K C 0.031 176.743 176.600 0.188 0.000 0.944 134 K CA -0.431 55.976 56.287 0.201 0.000 0.823 134 K CB 1.560 34.261 32.500 0.335 0.000 1.113 134 K HN 0.082 nan 8.250 nan 0.000 0.431 135 T N 3.452 118.097 114.554 0.152 0.000 2.851 135 T HA 0.301 4.651 4.350 -0.000 0.000 0.298 135 T C 0.419 175.199 174.700 0.134 0.000 0.977 135 T CA -0.304 61.877 62.100 0.135 0.000 1.126 135 T CB 0.281 69.216 68.868 0.112 0.000 0.916 135 T HN 0.204 nan 8.240 nan 0.000 0.529 136 I N 3.948 124.594 120.570 0.127 0.000 2.404 136 I HA 0.362 4.532 4.170 -0.000 0.000 0.293 136 I C 0.321 176.526 176.117 0.148 0.000 0.992 136 I CA -0.932 60.402 61.300 0.057 0.000 1.149 136 I CB 1.243 39.196 38.000 -0.079 0.000 1.315 136 I HN 0.491 nan 8.210 nan 0.000 0.446 137 L N 5.375 126.658 121.223 0.100 0.000 2.436 137 L HA 0.260 4.600 4.340 -0.000 0.000 0.265 137 L C 0.950 177.956 176.870 0.227 0.000 1.168 137 L CA -0.382 54.562 54.840 0.174 0.000 0.815 137 L CB 0.293 42.402 42.059 0.084 0.000 1.109 137 L HN 0.485 nan 8.230 nan 0.000 0.462 138 H N 0.667 119.865 119.070 0.212 0.000 2.544 138 H HA 0.173 4.729 4.556 -0.000 0.000 0.365 138 H C -1.319 174.113 175.328 0.174 0.000 1.268 138 H CA -0.148 56.061 56.048 0.268 0.000 1.400 138 H CB 1.517 31.403 29.762 0.208 0.000 1.538 138 H HN 0.410 nan 8.280 nan 0.000 0.597 139 Y N 0.484 120.850 120.300 0.111 0.000 2.386 139 Y HA 0.142 4.692 4.550 -0.000 0.000 0.334 139 Y C 0.092 175.969 175.900 -0.038 0.000 1.002 139 Y CA -0.969 57.111 58.100 -0.034 0.000 1.068 139 Y CB 0.711 39.093 38.460 -0.130 0.000 1.203 139 Y HN 0.771 nan 8.280 nan 0.000 0.443 140 M N 4.993 124.258 119.600 -0.559 0.000 2.612 140 M HA -0.302 4.178 4.480 -0.000 0.000 0.194 140 M C 1.172 177.377 176.300 -0.158 0.000 0.530 140 M CA 1.540 56.540 55.300 -0.500 0.000 0.548 140 M CB -1.707 30.371 32.600 -0.869 0.000 2.013 140 M HN 1.271 nan 8.290 nan 0.000 0.711 141 G N -0.823 107.944 108.800 -0.055 0.000 2.175 141 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.265 141 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.265 141 G C 0.565 175.517 174.900 0.085 0.000 0.979 141 G CA 1.834 46.942 45.100 0.014 0.000 0.663 141 G HN 0.845 nan 8.290 nan 0.000 0.533 142 T N -4.573 110.044 114.554 0.105 0.000 3.098 142 T HA 0.428 4.778 4.350 -0.000 0.000 0.246 142 T C 1.328 176.132 174.700 0.174 0.000 0.983 142 T CA 1.175 63.355 62.100 0.132 0.000 1.094 142 T CB 0.099 69.032 68.868 0.108 0.000 1.035 142 T HN 1.239 nan 8.240 nan 0.000 0.456 143 S N 2.196 117.987 115.700 0.151 0.000 3.447 143 S HA -0.169 4.301 4.470 -0.000 0.000 0.371 143 S C 1.141 175.763 174.600 0.036 0.000 0.951 143 S CA 0.807 59.048 58.200 0.069 0.000 1.269 143 S CB -1.975 61.284 63.200 0.098 0.000 0.919 143 S HN 1.024 nan 8.310 nan 0.000 0.516 144 T N -2.399 112.157 114.554 0.003 0.000 3.072 144 T HA 0.059 4.409 4.350 -0.000 0.000 0.266 144 T C 0.648 175.477 174.700 0.215 0.000 1.127 144 T CA 0.371 62.514 62.100 0.072 0.000 1.107 144 T CB -0.303 68.609 68.868 0.073 0.000 0.910 144 T HN 0.377 nan 8.240 nan 0.000 0.513 145 F N 2.853 122.817 119.950 0.022 0.000 2.783 145 F HA 0.635 5.162 4.527 -0.000 0.000 0.338 145 F C 0.880 176.762 175.800 0.137 0.000 1.178 145 F CA -1.406 56.648 58.000 0.091 0.000 1.343 145 F CB -1.543 37.550 39.000 0.155 0.000 1.496 145 F HN 0.201 nan 8.300 nan 0.000 0.583 146 S N -0.815 114.974 115.700 0.149 0.000 2.550 146 S HA 0.316 4.786 4.470 -0.000 0.000 0.270 146 S C 0.810 175.378 174.600 -0.053 0.000 1.145 146 S CA -0.578 57.693 58.200 0.118 0.000 0.852 146 S CB 1.227 64.441 63.200 0.023 0.000 1.119 146 S HN 0.351 nan 8.310 nan 0.000 0.465 147 E N 0.885 121.093 120.200 0.013 0.000 2.204 147 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 147 E C -0.681 175.679 176.600 -0.401 0.000 0.989 147 E CA 1.198 57.495 56.400 -0.172 0.000 0.824 147 E CB 0.118 29.840 29.700 0.036 0.000 0.756 147 E HN 0.568 nan 8.360 nan 0.000 0.477 148 Y N -1.183 119.169 120.300 0.087 0.000 2.470 148 Y HA 0.334 4.884 4.550 -0.000 0.000 0.341 148 Y C -0.017 176.012 175.900 0.215 0.000 1.021 148 Y CA -0.672 57.498 58.100 0.117 0.000 1.025 148 Y CB 2.498 41.024 38.460 0.110 0.000 1.266 148 Y HN -0.305 nan 8.280 nan 0.000 0.448 149 T N 1.710 116.466 114.554 0.337 0.000 2.883 149 T HA 0.811 5.161 4.350 -0.000 0.000 0.296 149 T C -1.918 172.923 174.700 0.235 0.000 1.117 149 T CA -0.545 61.794 62.100 0.400 0.000 1.006 149 T CB 1.241 70.308 68.868 0.333 0.000 1.191 149 T HN 0.340 nan 8.240 nan 0.000 0.508 150 V N 3.333 123.342 119.914 0.158 0.000 2.588 150 V HA 0.797 4.917 4.120 -0.000 0.000 0.304 150 V C -0.118 176.058 176.094 0.136 0.000 1.042 150 V CA -0.627 61.726 62.300 0.089 0.000 0.877 150 V CB 1.380 33.194 31.823 -0.014 0.000 0.996 150 V HN 0.901 nan 8.190 nan 0.000 0.425 151 V N 1.510 121.471 119.914 0.078 0.000 3.130 151 V HA 1.020 5.140 4.120 -0.000 0.000 0.310 151 V C 0.184 176.282 176.094 0.007 0.000 1.158 151 V CA -0.945 61.385 62.300 0.051 0.000 1.029 151 V CB 1.812 33.671 31.823 0.060 0.000 1.057 151 V HN 1.190 nan 8.190 nan 0.000 0.436 152 A N 1.601 124.410 122.820 -0.018 0.000 2.483 152 A HA 0.374 4.694 4.320 -0.000 0.000 0.238 152 A C 1.056 178.644 177.584 0.008 0.000 1.070 152 A CA 0.468 52.495 52.037 -0.015 0.000 0.770 152 A CB -0.035 18.943 19.000 -0.037 0.000 1.008 152 A HN 1.299 nan 8.150 nan 0.000 0.497 153 D N 1.150 121.571 120.400 0.035 0.000 2.378 153 D HA -0.184 4.456 4.640 -0.000 0.000 0.222 153 D C 1.020 177.335 176.300 0.024 0.000 0.980 153 D CA 1.422 55.449 54.000 0.045 0.000 0.907 153 D CB -0.484 40.374 40.800 0.097 0.000 0.899 153 D HN 0.668 nan 8.370 nan 0.000 0.527 154 I N -3.417 117.153 120.570 0.000 0.000 3.883 154 I HA 0.217 4.387 4.170 -0.000 0.000 0.326 154 I C 0.407 176.505 176.117 -0.031 0.000 1.283 154 I CA -0.295 60.995 61.300 -0.016 0.000 1.161 154 I CB 0.147 38.127 38.000 -0.033 0.000 1.012 154 I HN -0.227 nan 8.210 nan 0.000 0.421 155 S N 1.276 116.959 115.700 -0.029 0.000 2.537 155 S HA 0.412 4.882 4.470 -0.000 0.000 0.246 155 S C 0.052 174.633 174.600 -0.032 0.000 1.036 155 S CA -0.326 57.846 58.200 -0.046 0.000 1.041 155 S CB 0.281 63.459 63.200 -0.037 0.000 0.799 155 S HN 0.207 nan 8.310 nan 0.000 0.456 156 V N 1.561 121.464 119.914 -0.019 0.000 2.577 156 V HA 0.767 4.887 4.120 -0.000 0.000 0.303 156 V C -0.352 175.738 176.094 -0.005 0.000 1.042 156 V CA -1.004 61.292 62.300 -0.007 0.000 0.872 156 V CB 1.585 33.413 31.823 0.009 0.000 0.998 156 V HN 0.340 nan 8.190 nan 0.000 0.423 157 A N 3.996 126.813 122.820 -0.005 0.000 2.271 157 A HA 0.675 4.995 4.320 -0.000 0.000 0.317 157 A C -0.261 177.326 177.584 0.005 0.000 1.245 157 A CA -0.633 51.404 52.037 0.001 0.000 0.857 157 A CB 0.782 19.783 19.000 0.002 0.000 1.175 157 A HN 0.790 nan 8.150 nan 0.000 0.512 158 K N 3.828 124.232 120.400 0.007 0.000 2.248 158 K HA 0.533 4.853 4.320 -0.000 0.000 0.281 158 K C -0.370 176.233 176.600 0.006 0.000 1.054 158 K CA -0.288 56.004 56.287 0.008 0.000 0.903 158 K CB 0.250 32.756 32.500 0.010 0.000 1.077 158 K HN 0.752 nan 8.250 nan 0.000 0.474 159 I N -0.632 119.942 120.570 0.007 0.000 3.133 159 I HA 0.394 4.564 4.170 -0.000 0.000 0.311 159 I C -0.078 176.045 176.117 0.010 0.000 1.072 159 I CA -1.146 60.158 61.300 0.007 0.000 1.015 159 I CB 1.215 39.219 38.000 0.007 0.000 1.233 159 I HN 0.464 nan 8.210 nan 0.000 0.473 160 D N 2.843 123.250 120.400 0.012 0.000 2.520 160 D HA 0.047 4.687 4.640 -0.000 0.000 0.243 160 D C -1.712 174.597 176.300 0.015 0.000 1.160 160 D CA -1.091 52.916 54.000 0.012 0.000 0.877 160 D CB 1.407 42.215 40.800 0.014 0.000 1.150 160 D HN 0.329 nan 8.370 nan 0.000 0.494 161 P HA -0.081 nan 4.420 nan 0.000 0.221 161 P C 1.297 178.604 177.300 0.012 0.000 1.145 161 P CA 0.816 63.922 63.100 0.011 0.000 0.795 161 P CB 0.211 31.916 31.700 0.008 0.000 0.775 162 L N -2.048 119.182 121.223 0.012 0.000 2.558 162 L HA 0.164 4.504 4.340 -0.000 0.000 0.225 162 L C 1.089 177.976 176.870 0.027 0.000 1.128 162 L CA -0.449 54.399 54.840 0.013 0.000 0.868 162 L CB -0.581 41.479 42.059 0.002 0.000 1.006 162 L HN -0.139 nan 8.230 nan 0.000 0.454 163 A N 2.019 124.864 122.820 0.041 0.000 2.548 163 A HA 0.206 4.526 4.320 -0.000 0.000 0.247 163 A C -2.040 175.590 177.584 0.076 0.000 1.067 163 A CA -0.805 51.280 52.037 0.081 0.000 0.757 163 A CB -0.577 18.473 19.000 0.082 0.000 0.996 163 A HN -0.014 nan 8.150 nan 0.000 0.504 164 P HA 0.125 nan 4.420 nan 0.000 0.274 164 P C 0.689 178.015 177.300 0.044 0.000 1.291 164 P CA -0.077 63.071 63.100 0.080 0.000 0.815 164 P CB 0.555 32.327 31.700 0.119 0.000 0.897 165 L N 2.423 123.656 121.223 0.016 0.000 2.191 165 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 165 L C 1.858 178.714 176.870 -0.023 0.000 1.103 165 L CA 1.460 56.294 54.840 -0.009 0.000 0.769 165 L CB -0.801 41.248 42.059 -0.016 0.000 0.908 165 L HN 0.360 nan 8.230 nan 0.000 0.438 166 D N -0.677 119.714 120.400 -0.014 0.000 2.378 166 D HA -0.124 4.516 4.640 -0.000 0.000 0.227 166 D C 1.549 177.835 176.300 -0.024 0.000 1.012 166 D CA 0.673 54.662 54.000 -0.018 0.000 0.905 166 D CB 0.307 41.103 40.800 -0.006 0.000 0.895 166 D HN 0.203 nan 8.370 nan 0.000 0.532 167 K N -0.081 120.294 120.400 -0.042 0.000 2.431 167 K HA 0.089 4.409 4.320 -0.000 0.000 0.213 167 K C 1.894 178.382 176.600 -0.188 0.000 1.258 167 K CA 0.960 57.185 56.287 -0.103 0.000 0.845 167 K CB -0.401 32.042 32.500 -0.096 0.000 1.498 167 K HN 0.007 nan 8.250 nan 0.000 0.451 168 V N 0.863 120.665 119.914 -0.187 0.000 3.186 168 V HA -0.196 3.924 4.120 -0.000 0.000 0.270 168 V C 1.969 177.991 176.094 -0.119 0.000 1.149 168 V CA 1.555 63.740 62.300 -0.192 0.000 1.160 168 V CB -1.959 29.807 31.823 -0.095 0.000 0.758 168 V HN 0.430 nan 8.190 nan 0.000 0.516 169 C N -0.619 118.628 119.300 -0.089 0.000 2.432 169 C HA 0.058 4.518 4.460 -0.000 0.000 0.280 169 C C 2.334 177.283 174.990 -0.069 0.000 1.353 169 C CA 0.376 59.360 59.018 -0.058 0.000 1.766 169 C CB -1.794 25.921 27.740 -0.043 0.000 1.924 169 C HN 0.571 nan 8.230 nan 0.000 0.509 170 L N 0.433 121.589 121.223 -0.112 0.000 2.362 170 L HA 0.021 4.361 4.340 -0.000 0.000 0.219 170 L C 2.499 179.278 176.870 -0.152 0.000 1.134 170 L CA 0.877 55.632 54.840 -0.141 0.000 0.807 170 L CB -0.472 41.470 42.059 -0.194 0.000 0.927 170 L HN 0.386 nan 8.230 nan 0.000 0.447 171 L N -0.404 120.740 121.223 -0.132 0.000 2.552 171 L HA 0.009 4.349 4.340 -0.000 0.000 0.227 171 L C 2.402 179.316 176.870 0.074 0.000 1.146 171 L CA 0.377 55.159 54.840 -0.096 0.000 0.858 171 L CB -0.570 41.415 42.059 -0.124 0.000 0.969 171 L HN 0.255 nan 8.230 nan 0.000 0.451 172 G N -1.472 107.381 108.800 0.089 0.000 2.509 172 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 172 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 172 G C 1.093 176.250 174.900 0.429 0.000 1.124 172 G CA 0.906 46.122 45.100 0.192 0.000 0.776 172 G HN 0.477 nan 8.290 nan 0.000 0.547 173 C N -2.746 116.768 119.300 0.356 0.000 3.347 173 C HA 0.476 4.936 4.460 -0.000 0.000 0.136 173 C C 2.872 178.007 174.990 0.242 0.000 2.677 173 C CA 1.476 60.795 59.018 0.502 0.000 0.851 173 C CB -0.423 27.524 27.740 0.345 0.000 1.376 173 C HN 0.411 nan 8.230 nan 0.000 0.674 174 G N 2.042 110.896 108.800 0.091 0.000 2.732 174 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.222 174 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.222 174 G C 1.287 176.118 174.900 -0.115 0.000 1.203 174 G CA 2.027 47.125 45.100 -0.003 0.000 0.780 174 G HN 0.728 nan 8.290 nan 0.000 0.621 175 I N 0.495 120.879 120.570 -0.310 0.000 2.142 175 I HA -0.183 3.987 4.170 -0.000 0.000 0.240 175 I C 3.096 179.125 176.117 -0.147 0.000 1.078 175 I CA 1.482 62.514 61.300 -0.447 0.000 1.343 175 I CB -0.422 37.162 38.000 -0.693 0.000 1.046 175 I HN 0.143 nan 8.210 nan 0.000 0.405 176 S N 0.170 115.796 115.700 -0.124 0.000 2.382 176 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 176 S C 2.053 176.682 174.600 0.048 0.000 1.027 176 S CA 1.949 60.088 58.200 -0.101 0.000 0.991 176 S CB -0.400 62.523 63.200 -0.461 0.000 0.823 176 S HN 0.476 nan 8.310 nan 0.000 0.469 177 T N 1.472 116.020 114.554 -0.010 0.000 2.674 177 T HA -0.051 4.299 4.350 -0.000 0.000 0.265 177 T C 2.083 176.817 174.700 0.057 0.000 1.039 177 T CA 1.408 63.540 62.100 0.052 0.000 1.150 177 T CB -0.895 68.070 68.868 0.161 0.000 0.864 177 T HN 0.542 nan 8.240 nan 0.000 0.427 178 G N 0.003 108.835 108.800 0.054 0.000 2.421 178 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 178 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 178 G C 1.425 176.347 174.900 0.036 0.000 1.171 178 G CA 0.755 45.866 45.100 0.019 0.000 0.775 178 G HN 0.489 nan 8.290 nan 0.000 0.543 179 Y N 2.109 122.403 120.300 -0.010 0.000 2.128 179 Y HA -0.062 4.488 4.550 -0.000 0.000 0.284 179 Y C 2.762 178.700 175.900 0.064 0.000 1.154 179 Y CA 1.529 59.661 58.100 0.053 0.000 1.149 179 Y CB -0.763 37.776 38.460 0.132 0.000 0.976 179 Y HN 0.108 nan 8.280 nan 0.000 0.505 180 G N -0.327 108.502 108.800 0.048 0.000 2.432 180 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 180 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 180 G C 1.855 176.494 174.900 -0.435 0.000 1.135 180 G CA 0.991 45.768 45.100 -0.538 0.000 0.767 180 G HN 0.633 nan 8.290 nan 0.000 0.550 181 A N 0.992 123.697 122.820 -0.193 0.000 1.978 181 A HA 0.227 4.547 4.320 -0.000 0.000 0.220 181 A C 2.737 180.330 177.584 0.015 0.000 1.170 181 A CA 2.318 54.330 52.037 -0.042 0.000 0.636 181 A CB -0.563 18.479 19.000 0.070 0.000 0.810 181 A HN 0.718 nan 8.150 nan 0.000 0.448 182 A N -0.480 122.231 122.820 -0.182 0.000 1.878 182 A HA 0.141 4.461 4.320 -0.000 0.000 0.213 182 A C 2.144 179.616 177.584 -0.187 0.000 1.192 182 A CA 1.710 53.645 52.037 -0.172 0.000 0.619 182 A CB -0.811 18.017 19.000 -0.286 0.000 0.837 182 A HN 1.092 nan 8.150 nan 0.000 0.446 183 V N -2.930 116.789 119.914 -0.325 0.000 3.506 183 V HA 0.131 4.251 4.120 -0.000 0.000 0.263 183 V C 1.169 177.038 176.094 -0.375 0.000 1.203 183 V CA 1.607 63.701 62.300 -0.343 0.000 1.133 183 V CB -0.749 30.822 31.823 -0.421 0.000 0.802 183 V HN 0.505 nan 8.190 nan 0.000 0.459 184 N N 0.292 118.713 118.700 -0.465 0.000 2.606 184 N HA 0.026 4.766 4.740 -0.000 0.000 0.208 184 N C 1.682 177.040 175.510 -0.254 0.000 1.046 184 N CA 0.973 53.755 53.050 -0.446 0.000 0.891 184 N CB 0.274 38.321 38.487 -0.734 0.000 1.344 184 N HN 0.325 nan 8.380 nan 0.000 0.437 185 T N 0.679 115.114 114.554 -0.199 0.000 2.706 185 T HA 0.044 4.394 4.350 -0.000 0.000 0.255 185 T C 2.042 176.733 174.700 -0.015 0.000 1.048 185 T CA 1.202 63.257 62.100 -0.075 0.000 1.153 185 T CB -0.338 68.521 68.868 -0.015 0.000 0.865 185 T HN 0.222 nan 8.240 nan 0.000 0.414 186 A N 0.960 123.791 122.820 0.018 0.000 1.897 186 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 186 A C 1.093 178.596 177.584 -0.135 0.000 1.181 186 A CA 1.112 53.144 52.037 -0.009 0.000 0.620 186 A CB -0.412 18.582 19.000 -0.011 0.000 0.821 186 A HN 0.550 nan 8.150 nan 0.000 0.443 187 K N -0.851 119.448 120.400 -0.168 0.000 3.148 187 K HA -0.174 4.146 4.320 -0.000 0.000 0.267 187 K C -0.354 176.107 176.600 -0.231 0.000 0.996 187 K CA 0.570 56.760 56.287 -0.162 0.000 0.737 187 K CB -2.113 30.335 32.500 -0.087 0.000 1.308 187 K HN 0.714 nan 8.250 nan 0.000 0.470 188 L N -1.094 119.865 121.223 -0.439 0.000 2.483 188 L HA 0.187 4.527 4.340 -0.000 0.000 0.276 188 L C 0.356 177.120 176.870 -0.177 0.000 1.213 188 L CA 0.004 54.486 54.840 -0.596 0.000 0.843 188 L CB 0.495 42.123 42.059 -0.718 0.000 1.107 188 L HN -0.036 nan 8.230 nan 0.000 0.487 189 E N 2.744 122.923 120.200 -0.034 0.000 2.283 189 E HA 0.458 4.808 4.350 -0.000 0.000 0.267 189 E C -2.351 174.260 176.600 0.018 0.000 1.045 189 E CA -1.861 54.542 56.400 0.006 0.000 0.884 189 E CB 0.189 29.907 29.700 0.029 0.000 1.106 189 E HN 0.530 nan 8.360 nan 0.000 0.408 190 P HA 0.042 nan 4.420 nan 0.000 0.265 190 P C 0.536 177.849 177.300 0.022 0.000 1.193 190 P CA 1.149 64.259 63.100 0.016 0.000 0.765 190 P CB 0.537 32.242 31.700 0.008 0.000 0.823 191 G N 1.505 110.324 108.800 0.032 0.000 2.217 191 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 191 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 191 G C 0.491 175.427 174.900 0.061 0.000 0.990 191 G CA 0.000 45.120 45.100 0.033 0.000 0.627 191 G HN 0.587 nan 8.290 nan 0.000 0.522 192 S N -0.220 115.538 115.700 0.096 0.000 2.558 192 S HA 0.368 4.838 4.470 -0.000 0.000 0.287 192 S C 0.636 175.342 174.600 0.177 0.000 1.321 192 S CA 0.180 58.488 58.200 0.180 0.000 1.048 192 S CB 1.691 65.060 63.200 0.282 0.000 0.844 192 S HN 0.754 nan 8.310 nan 0.000 0.512 193 V N 3.541 123.574 119.914 0.200 0.000 2.383 193 V HA 0.320 4.440 4.120 -0.000 0.000 0.275 193 V C 0.118 176.342 176.094 0.218 0.000 1.036 193 V CA -0.504 61.896 62.300 0.167 0.000 0.889 193 V CB 0.415 32.322 31.823 0.139 0.000 0.985 193 V HN 1.028 nan 8.190 nan 0.000 0.459 194 C N 3.712 123.131 119.300 0.199 0.000 2.667 194 C HA 0.976 5.436 4.460 -0.000 0.000 0.323 194 C C 0.313 175.405 174.990 0.171 0.000 1.214 194 C CA -0.873 58.300 59.018 0.257 0.000 1.721 194 C CB 1.419 29.359 27.740 0.333 0.000 2.275 194 C HN 0.963 nan 8.230 nan 0.000 0.491 195 A N 1.003 123.949 122.820 0.211 0.000 2.381 195 A HA 0.781 5.100 4.320 -0.000 0.000 0.299 195 A C -1.361 176.334 177.584 0.185 0.000 1.049 195 A CA -0.279 51.799 52.037 0.070 0.000 0.715 195 A CB 1.006 20.018 19.000 0.019 0.000 1.222 195 A HN 0.768 nan 8.150 nan 0.000 0.428 196 V N 2.615 122.540 119.914 0.019 0.000 2.407 196 V HA 0.442 4.562 4.120 -0.000 0.000 0.291 196 V C -1.205 174.880 176.094 -0.016 0.000 1.018 196 V CA -0.289 62.103 62.300 0.153 0.000 0.842 196 V CB 0.825 32.703 31.823 0.092 0.000 0.996 196 V HN 0.692 nan 8.190 nan 0.000 0.426 197 F N 2.898 122.929 119.950 0.135 0.000 2.371 197 F HA 0.724 5.251 4.527 -0.000 0.000 0.363 197 F C 0.934 176.788 175.800 0.091 0.000 1.122 197 F CA -0.269 57.791 58.000 0.100 0.000 1.129 197 F CB 1.394 40.448 39.000 0.090 0.000 1.173 197 F HN 0.763 nan 8.300 nan 0.000 0.489 198 G N 4.093 113.011 108.800 0.197 0.000 3.380 198 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.685 198 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.685 198 G C -0.748 174.212 174.900 0.101 0.000 1.136 198 G CA -1.106 44.076 45.100 0.136 0.000 1.011 198 G HN 0.678 nan 8.290 nan 0.000 0.471 199 L N 2.611 123.894 121.223 0.099 0.000 3.036 199 L HA 0.447 4.787 4.340 -0.000 0.000 0.237 199 L C 1.559 178.473 176.870 0.072 0.000 1.319 199 L CA 0.135 55.026 54.840 0.085 0.000 1.112 199 L CB -0.009 42.130 42.059 0.133 0.000 1.480 199 L HN 0.686 nan 8.230 nan 0.000 0.506 200 G N -0.746 108.093 108.800 0.065 0.000 2.531 200 G HA2 0.371 4.331 3.960 -0.000 0.000 0.281 200 G HA3 0.371 4.331 3.960 -0.000 0.000 0.281 200 G C 1.035 175.988 174.900 0.087 0.000 1.382 200 G CA 0.157 45.307 45.100 0.083 0.000 1.045 200 G HN 0.257 nan 8.290 nan 0.000 0.533 201 G N -1.058 107.825 108.800 0.138 0.000 2.513 201 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 201 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 201 G C 1.688 176.671 174.900 0.139 0.000 1.160 201 G CA 1.635 46.855 45.100 0.200 0.000 0.767 201 G HN 0.442 nan 8.290 nan 0.000 0.571 202 V N 1.520 121.482 119.914 0.080 0.000 2.261 202 V HA -0.093 4.027 4.120 -0.000 0.000 0.246 202 V C 3.174 179.288 176.094 0.034 0.000 1.047 202 V CA 2.164 64.495 62.300 0.052 0.000 1.015 202 V CB -1.200 30.662 31.823 0.066 0.000 0.642 202 V HN 0.465 nan 8.190 nan 0.000 0.446 203 G N -0.284 108.538 108.800 0.036 0.000 2.440 203 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 203 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 203 G C 1.588 176.459 174.900 -0.049 0.000 1.154 203 G CA 1.017 46.125 45.100 0.014 0.000 0.767 203 G HN 0.471 nan 8.290 nan 0.000 0.552 204 L N 0.580 121.743 121.223 -0.100 0.000 2.083 204 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 204 L C 3.358 180.058 176.870 -0.284 0.000 1.083 204 L CA 0.951 55.569 54.840 -0.369 0.000 0.752 204 L CB -0.353 41.218 42.059 -0.812 0.000 0.899 204 L HN 0.314 nan 8.230 nan 0.000 0.433 205 A N -0.539 122.290 122.820 0.016 0.000 1.969 205 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 205 A C 2.319 179.930 177.584 0.046 0.000 1.169 205 A CA 1.273 53.381 52.037 0.119 0.000 0.635 205 A CB -0.563 18.453 19.000 0.027 0.000 0.810 205 A HN 0.191 nan 8.150 nan 0.000 0.445 206 V N 0.199 120.076 119.914 -0.063 0.000 2.358 206 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 206 V C 2.387 178.373 176.094 -0.181 0.000 1.047 206 V CA 1.854 64.018 62.300 -0.227 0.000 1.035 206 V CB -0.610 30.974 31.823 -0.397 0.000 0.658 206 V HN 0.574 nan 8.190 nan 0.000 0.452 207 I N -0.482 120.032 120.570 -0.093 0.000 2.226 207 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 207 I C 2.512 178.665 176.117 0.061 0.000 1.100 207 I CA 2.141 63.430 61.300 -0.017 0.000 1.374 207 I CB -0.309 37.699 38.000 0.013 0.000 1.057 207 I HN 0.337 nan 8.210 nan 0.000 0.413 208 M N 0.718 120.383 119.600 0.107 0.000 2.117 208 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 208 M C 2.174 178.593 176.300 0.199 0.000 1.065 208 M CA 2.271 57.690 55.300 0.197 0.000 1.114 208 M CB -0.446 32.305 32.600 0.252 0.000 1.361 208 M HN 0.264 nan 8.290 nan 0.000 0.408 209 G N -0.361 108.578 108.800 0.232 0.000 2.421 209 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 209 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 209 G C 1.404 176.366 174.900 0.104 0.000 1.171 209 G CA 1.024 46.303 45.100 0.299 0.000 0.775 209 G HN 0.580 nan 8.290 nan 0.000 0.543 210 C N 0.186 119.493 119.300 0.012 0.000 2.413 210 C HA 0.029 4.489 4.460 -0.000 0.000 0.277 210 C C 2.752 177.775 174.990 0.056 0.000 1.265 210 C CA 1.182 60.209 59.018 0.015 0.000 1.752 210 C CB -0.466 27.284 27.740 0.016 0.000 1.998 210 C HN 0.452 nan 8.230 nan 0.000 0.489 211 K N 1.229 121.676 120.400 0.077 0.000 2.057 211 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 211 K C 1.789 178.440 176.600 0.085 0.000 1.050 211 K CA 1.406 57.740 56.287 0.078 0.000 0.935 211 K CB -0.650 31.902 32.500 0.088 0.000 0.715 211 K HN 0.294 nan 8.250 nan 0.000 0.439 212 V N 0.822 120.810 119.914 0.125 0.000 2.407 212 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 212 V C 2.120 178.274 176.094 0.100 0.000 1.055 212 V CA 1.903 64.287 62.300 0.140 0.000 1.049 212 V CB -0.722 31.259 31.823 0.264 0.000 0.662 212 V HN 0.449 nan 8.190 nan 0.000 0.455 213 A N -0.586 122.278 122.820 0.074 0.000 2.235 213 A HA 0.373 4.693 4.320 -0.000 0.000 0.208 213 A C 1.832 179.432 177.584 0.027 0.000 1.172 213 A CA 0.949 53.004 52.037 0.030 0.000 0.786 213 A CB -0.536 18.455 19.000 -0.014 0.000 0.804 213 A HN 1.281 nan 8.150 nan 0.000 0.479 214 G N -1.538 107.286 108.800 0.040 0.000 2.171 214 G HA2 0.136 4.096 3.960 -0.000 0.000 0.238 214 G HA3 0.136 4.096 3.960 -0.000 0.000 0.238 214 G C 0.317 175.239 174.900 0.038 0.000 1.039 214 G CA 0.258 45.379 45.100 0.035 0.000 0.759 214 G HN 1.537 nan 8.290 nan 0.000 0.501 215 A N -0.021 122.827 122.820 0.047 0.000 2.445 215 A HA 0.738 5.058 4.320 -0.000 0.000 0.242 215 A C 1.661 179.279 177.584 0.056 0.000 1.075 215 A CA 1.143 53.218 52.037 0.064 0.000 0.777 215 A CB 0.422 19.471 19.000 0.081 0.000 1.013 215 A HN 1.774 nan 8.150 nan 0.000 0.493 216 S N 2.735 118.472 115.700 0.060 0.000 2.327 216 S HA 0.075 4.545 4.470 -0.000 0.000 0.213 216 S C 0.853 175.481 174.600 0.047 0.000 1.032 216 S CA 0.432 58.660 58.200 0.047 0.000 0.960 216 S CB -0.146 63.080 63.200 0.043 0.000 0.900 216 S HN 0.708 nan 8.310 nan 0.000 0.469 217 R N 0.624 121.159 120.500 0.058 0.000 2.393 217 R HA 0.656 4.996 4.340 -0.000 0.000 0.310 217 R C -1.232 175.104 176.300 0.060 0.000 0.968 217 R CA -0.292 55.837 56.100 0.048 0.000 0.867 217 R CB 1.431 31.758 30.300 0.044 0.000 1.124 217 R HN 0.398 nan 8.270 nan 0.000 0.450 218 I N 5.058 125.651 120.570 0.039 0.000 2.448 218 I HA 0.315 4.485 4.170 -0.000 0.000 0.281 218 I C -0.433 175.681 176.117 -0.005 0.000 1.027 218 I CA -0.486 60.839 61.300 0.042 0.000 1.111 218 I CB 1.537 39.563 38.000 0.043 0.000 1.236 218 I HN 0.440 nan 8.210 nan 0.000 0.452 219 I N 5.383 125.938 120.570 -0.025 0.000 2.304 219 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 219 I C 0.967 176.991 176.117 -0.155 0.000 1.018 219 I CA -0.266 60.974 61.300 -0.099 0.000 1.260 219 I CB 1.270 39.201 38.000 -0.115 0.000 1.390 219 I HN 0.574 nan 8.210 nan 0.000 0.475 220 G N 5.826 114.514 108.800 -0.186 0.000 2.390 220 G HA2 0.517 4.477 3.960 -0.000 0.000 0.270 220 G HA3 0.517 4.477 3.960 -0.000 0.000 0.270 220 G C -0.593 174.139 174.900 -0.279 0.000 1.211 220 G CA -0.216 44.766 45.100 -0.196 0.000 0.842 220 G HN 0.378 nan 8.290 nan 0.000 0.519 221 V N 3.199 122.957 119.914 -0.259 0.000 2.483 221 V HA 0.582 4.702 4.120 -0.000 0.000 0.297 221 V C -0.822 175.278 176.094 0.011 0.000 1.027 221 V CA -0.726 61.434 62.300 -0.234 0.000 0.855 221 V CB 1.740 33.186 31.823 -0.628 0.000 0.995 221 V HN 0.835 nan 8.190 nan 0.000 0.424 222 D N 2.709 123.229 120.400 0.199 0.000 2.769 222 D HA 0.284 4.924 4.640 -0.000 0.000 0.219 222 D C 0.513 176.977 176.300 0.274 0.000 1.245 222 D CA -0.464 53.688 54.000 0.254 0.000 0.801 222 D CB 2.402 43.372 40.800 0.284 0.000 1.598 222 D HN 0.507 nan 8.370 nan 0.000 0.485 223 I N -0.101 120.567 120.570 0.163 0.000 3.291 223 I HA 0.173 4.343 4.170 -0.000 0.000 0.279 223 I C 0.532 176.657 176.117 0.013 0.000 1.294 223 I CA 0.198 61.565 61.300 0.111 0.000 1.428 223 I CB -0.072 37.981 38.000 0.090 0.000 1.070 223 I HN -0.027 nan 8.210 nan 0.000 0.478 224 N N 3.045 121.728 118.700 -0.028 0.000 2.589 224 N HA 0.102 4.842 4.740 -0.000 0.000 0.232 224 N C 0.943 176.203 175.510 -0.417 0.000 1.015 224 N CA -0.346 52.620 53.050 -0.140 0.000 0.931 224 N CB 0.918 39.368 38.487 -0.061 0.000 1.150 224 N HN 0.421 nan 8.380 nan 0.000 0.512 225 K N 1.427 121.422 120.400 -0.675 0.000 2.281 225 K HA -0.109 4.210 4.320 -0.000 0.000 0.203 225 K C 0.140 176.238 176.600 -0.838 0.000 1.046 225 K CA 0.985 56.416 56.287 -1.427 0.000 0.938 225 K CB 0.242 32.249 32.500 -0.822 0.000 0.737 225 K HN 0.259 nan 8.250 nan 0.000 0.458 226 D N 1.868 122.041 120.400 -0.380 0.000 2.263 226 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 226 D C 1.100 177.354 176.300 -0.076 0.000 0.971 226 D CA 1.121 55.020 54.000 -0.167 0.000 0.867 226 D CB 0.098 40.846 40.800 -0.088 0.000 0.929 226 D HN 0.425 nan 8.370 nan 0.000 0.492 227 K N -0.294 120.062 120.400 -0.073 0.000 2.444 227 K HA 0.040 4.360 4.320 -0.000 0.000 0.193 227 K C 1.462 178.231 176.600 0.282 0.000 1.024 227 K CA -0.100 56.247 56.287 0.100 0.000 1.077 227 K CB 0.195 32.765 32.500 0.118 0.000 0.833 227 K HN 0.003 nan 8.250 nan 0.000 0.517 228 F N 1.420 121.391 119.950 0.036 0.000 2.113 228 F HA -0.078 4.449 4.527 -0.000 0.000 0.297 228 F C 2.522 178.344 175.800 0.036 0.000 1.103 228 F CA 0.632 58.652 58.000 0.033 0.000 1.248 228 F CB -1.248 37.770 39.000 0.029 0.000 0.999 228 F HN 0.019 nan 8.300 nan 0.000 0.475 229 A N 0.229 123.190 122.820 0.236 0.000 1.873 229 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 229 A C 2.423 180.071 177.584 0.107 0.000 1.193 229 A CA 2.225 54.341 52.037 0.131 0.000 0.629 229 A CB -0.983 18.067 19.000 0.083 0.000 0.826 229 A HN 0.327 nan 8.150 nan 0.000 0.447 230 R N -0.613 119.961 120.500 0.123 0.000 2.115 230 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 230 R C 2.246 178.685 176.300 0.231 0.000 1.111 230 R CA 1.283 57.469 56.100 0.143 0.000 0.976 230 R CB -0.380 30.015 30.300 0.159 0.000 0.870 230 R HN 0.463 nan 8.270 nan 0.000 0.445 231 A N 0.899 123.837 122.820 0.196 0.000 1.902 231 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 231 A C 1.968 179.635 177.584 0.139 0.000 1.181 231 A CA 1.584 53.724 52.037 0.171 0.000 0.623 231 A CB -0.286 18.782 19.000 0.114 0.000 0.818 231 A HN 0.220 nan 8.150 nan 0.000 0.443 232 K N 0.059 120.513 120.400 0.090 0.000 2.026 232 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 232 K C 1.899 178.516 176.600 0.027 0.000 1.048 232 K CA 1.784 58.098 56.287 0.044 0.000 0.929 232 K CB -0.286 32.233 32.500 0.031 0.000 0.713 232 K HN 0.641 nan 8.250 nan 0.000 0.439 233 E N -0.814 119.386 120.200 0.001 0.000 2.130 233 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 233 E C 1.534 178.014 176.600 -0.200 0.000 0.998 233 E CA 1.220 57.549 56.400 -0.117 0.000 0.806 233 E CB -0.162 29.426 29.700 -0.186 0.000 0.738 233 E HN 0.240 nan 8.360 nan 0.000 0.459 234 F N -1.180 118.731 119.950 -0.065 0.000 2.710 234 F HA 0.125 4.652 4.527 0.000 0.000 0.298 234 F C 1.671 177.449 175.800 -0.036 0.000 1.137 234 F CA 0.984 58.941 58.000 -0.072 0.000 1.444 234 F CB 0.990 39.931 39.000 -0.099 0.000 1.111 234 F HN 0.122 nan 8.300 nan 0.000 0.580 235 G N -0.771 108.094 108.800 0.108 0.000 2.318 235 G HA2 -0.019 3.940 3.960 -0.000 0.000 0.172 235 G HA3 -0.019 3.940 3.960 -0.000 0.000 0.172 235 G C 0.231 175.162 174.900 0.051 0.000 1.002 235 G CA -0.419 44.722 45.100 0.069 0.000 0.697 235 G HN 0.445 nan 8.290 nan 0.000 0.483 236 A N 1.397 124.247 122.820 0.051 0.000 2.522 236 A HA 0.540 4.860 4.320 -0.000 0.000 0.256 236 A C 1.747 179.328 177.584 -0.006 0.000 1.086 236 A CA 1.569 53.613 52.037 0.011 0.000 0.763 236 A CB 0.112 19.105 19.000 -0.012 0.000 1.024 236 A HN 1.324 nan 8.150 nan 0.000 0.502 237 T N -0.024 114.524 114.554 -0.010 0.000 2.951 237 T HA 0.098 4.448 4.350 -0.000 0.000 0.268 237 T C 0.437 175.117 174.700 -0.033 0.000 1.073 237 T CA 1.197 63.289 62.100 -0.012 0.000 1.134 237 T CB -0.513 68.355 68.868 -0.001 0.000 0.884 237 T HN 0.972 nan 8.240 nan 0.000 0.479 238 E N -1.479 118.681 120.200 -0.067 0.000 2.403 238 E HA 0.504 4.854 4.350 -0.000 0.000 0.280 238 E C -2.009 174.464 176.600 -0.211 0.000 1.101 238 E CA -1.296 55.038 56.400 -0.110 0.000 0.856 238 E CB 0.687 30.341 29.700 -0.076 0.000 1.303 238 E HN 0.127 nan 8.360 nan 0.000 0.441 239 C N 1.462 120.549 119.300 -0.355 0.000 2.712 239 C HA 0.794 5.254 4.460 -0.000 0.000 0.308 239 C C -0.456 174.177 174.990 -0.595 0.000 1.201 239 C CA -0.547 58.064 59.018 -0.678 0.000 1.554 239 C CB 0.616 27.497 27.740 -1.432 0.000 2.117 239 C HN 0.682 nan 8.230 nan 0.000 0.480 240 I N 0.589 120.910 120.570 -0.415 0.000 2.647 240 I HA 0.575 4.745 4.170 -0.000 0.000 0.295 240 I C -0.919 175.311 176.117 0.190 0.000 1.078 240 I CA -0.348 60.935 61.300 -0.028 0.000 1.048 240 I CB 1.754 39.760 38.000 0.009 0.000 1.239 240 I HN 0.500 nan 8.210 nan 0.000 0.421 241 N N 6.051 125.014 118.700 0.438 0.000 2.457 241 N HA 0.409 5.149 4.740 -0.000 0.000 0.250 241 N C -2.063 173.687 175.510 0.399 0.000 0.982 241 N CA -2.391 50.918 53.050 0.432 0.000 0.941 241 N CB 1.723 40.424 38.487 0.355 0.000 1.120 241 N HN 0.387 nan 8.380 nan 0.000 0.505 242 P HA -0.152 nan 4.420 nan 0.000 0.218 242 P C 0.674 178.161 177.300 0.312 0.000 1.146 242 P CA 1.402 64.680 63.100 0.297 0.000 0.820 242 P CB 0.341 32.162 31.700 0.202 0.000 0.778 243 Q N -1.098 118.833 119.800 0.219 0.000 2.436 243 Q HA -0.104 4.236 4.340 -0.000 0.000 0.209 243 Q C 0.809 176.856 176.000 0.078 0.000 0.965 243 Q CA 0.747 56.630 55.803 0.134 0.000 0.910 243 Q CB -0.304 28.486 28.738 0.087 0.000 0.980 243 Q HN 0.360 nan 8.270 nan 0.000 0.491 244 D N -0.492 119.940 120.400 0.054 0.000 2.328 244 D HA 0.054 4.694 4.640 -0.000 0.000 0.226 244 D C -0.577 175.370 176.300 -0.588 0.000 1.066 244 D CA 0.522 54.357 54.000 -0.275 0.000 0.861 244 D CB 0.218 40.764 40.800 -0.423 0.000 0.912 244 D HN 0.051 nan 8.370 nan 0.000 0.521 245 F N -0.334 119.641 119.950 0.042 0.000 2.576 245 F HA 0.161 4.688 4.527 -0.000 0.000 0.313 245 F C 1.552 177.371 175.800 0.032 0.000 1.078 245 F CA -0.980 57.040 58.000 0.034 0.000 0.921 245 F CB 1.657 40.678 39.000 0.034 0.000 1.232 245 F HN -0.320 nan 8.300 nan 0.000 0.459 246 S N 0.555 116.373 115.700 0.196 0.000 2.388 246 S HA 0.073 4.543 4.470 -0.000 0.000 0.223 246 S C 0.569 175.238 174.600 0.116 0.000 1.034 246 S CA 0.227 58.499 58.200 0.120 0.000 0.963 246 S CB -0.352 62.895 63.200 0.078 0.000 0.827 246 S HN 0.534 nan 8.310 nan 0.000 0.481 247 K N 2.458 122.934 120.400 0.127 0.000 2.276 247 K HA 0.305 4.625 4.320 -0.000 0.000 0.259 247 K C -2.728 173.911 176.600 0.066 0.000 1.001 247 K CA -1.693 54.640 56.287 0.077 0.000 0.927 247 K CB -0.375 32.159 32.500 0.057 0.000 0.969 247 K HN 0.142 nan 8.250 nan 0.000 0.490 248 P HA -0.078 nan 4.420 nan 0.000 0.266 248 P C 0.639 177.945 177.300 0.010 0.000 1.195 248 P CA -0.036 63.081 63.100 0.029 0.000 0.768 248 P CB 0.355 32.060 31.700 0.009 0.000 0.838 249 I N 2.863 123.453 120.570 0.033 0.000 2.315 249 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 249 I C 2.040 178.160 176.117 0.005 0.000 1.125 249 I CA 1.686 62.997 61.300 0.018 0.000 1.392 249 I CB -0.644 37.440 38.000 0.140 0.000 1.065 249 I HN 0.407 nan 8.210 nan 0.000 0.424 250 Q N -0.091 119.719 119.800 0.017 0.000 2.167 250 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 250 Q C 1.879 177.849 176.000 -0.050 0.000 0.970 250 Q CA 1.820 57.619 55.803 -0.007 0.000 0.855 250 Q CB -0.800 27.909 28.738 -0.048 0.000 0.911 250 Q HN 0.621 nan 8.270 nan 0.000 0.438 251 E N 0.673 120.841 120.200 -0.054 0.000 2.107 251 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 251 E C 2.215 178.760 176.600 -0.091 0.000 0.982 251 E CA 1.095 57.457 56.400 -0.063 0.000 0.809 251 E CB 0.166 29.842 29.700 -0.040 0.000 0.756 251 E HN 0.166 nan 8.360 nan 0.000 0.459 252 V N 1.385 121.214 119.914 -0.141 0.000 2.295 252 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 252 V C 2.309 178.279 176.094 -0.208 0.000 1.049 252 V CA 1.466 63.611 62.300 -0.259 0.000 1.024 252 V CB -0.416 31.065 31.823 -0.570 0.000 0.648 252 V HN 0.274 nan 8.190 nan 0.000 0.447 253 L N -0.724 120.403 121.223 -0.159 0.000 2.046 253 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 253 L C 2.379 179.204 176.870 -0.075 0.000 1.077 253 L CA 1.602 56.380 54.840 -0.105 0.000 0.747 253 L CB -0.457 41.576 42.059 -0.043 0.000 0.896 253 L HN 0.273 nan 8.230 nan 0.000 0.432 254 I N -0.284 120.238 120.570 -0.080 0.000 2.208 254 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 254 I C 2.620 178.695 176.117 -0.071 0.000 1.097 254 I CA 1.473 62.720 61.300 -0.089 0.000 1.363 254 I CB -0.259 37.675 38.000 -0.110 0.000 1.051 254 I HN 0.367 nan 8.210 nan 0.000 0.413 255 E N 0.968 121.127 120.200 -0.067 0.000 2.106 255 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 255 E C 2.368 178.949 176.600 -0.031 0.000 0.984 255 E CA 1.120 57.493 56.400 -0.045 0.000 0.806 255 E CB 0.019 29.694 29.700 -0.041 0.000 0.750 255 E HN 0.419 nan 8.360 nan 0.000 0.458 256 M N 0.052 119.625 119.600 -0.045 0.000 2.229 256 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 256 M C 1.973 178.271 176.300 -0.003 0.000 1.063 256 M CA 1.788 57.071 55.300 -0.029 0.000 1.114 256 M CB 0.093 32.659 32.600 -0.056 0.000 1.387 256 M HN 0.153 nan 8.290 nan 0.000 0.420 257 T N -4.371 110.185 114.554 0.004 0.000 3.134 257 T HA 0.163 4.513 4.350 -0.000 0.000 0.260 257 T C 0.154 174.899 174.700 0.074 0.000 1.027 257 T CA -0.037 62.090 62.100 0.044 0.000 0.913 257 T CB -0.162 68.742 68.868 0.060 0.000 1.046 257 T HN 0.376 nan 8.240 nan 0.000 0.553 258 D N 0.335 120.758 120.400 0.038 0.000 2.705 258 D HA -0.079 4.560 4.640 -0.000 0.000 0.240 258 D C 1.072 177.397 176.300 0.042 0.000 1.137 258 D CA 1.698 55.725 54.000 0.045 0.000 0.677 258 D CB -1.354 39.493 40.800 0.078 0.000 1.049 258 D HN 0.856 nan 8.370 nan 0.000 0.427 259 G N -1.400 107.349 108.800 -0.085 0.000 2.901 259 G HA2 0.440 4.400 3.960 -0.000 0.000 0.194 259 G HA3 0.440 4.400 3.960 -0.000 0.000 0.194 259 G C 0.997 175.636 174.900 -0.435 0.000 1.020 259 G CA 0.603 45.464 45.100 -0.398 0.000 0.787 259 G HN 1.674 nan 8.290 nan 0.000 0.477 260 G N -1.461 107.274 108.800 -0.109 0.000 2.357 260 G HA2 0.490 4.450 3.960 -0.000 0.000 0.643 260 G HA3 0.490 4.450 3.960 -0.000 0.000 0.643 260 G C -0.035 174.906 174.900 0.068 0.000 1.358 260 G CA 0.236 45.292 45.100 -0.072 0.000 0.986 260 G HN 1.836 nan 8.290 nan 0.000 0.620 261 V N -1.322 118.614 119.914 0.037 0.000 3.133 261 V HA 0.579 4.699 4.120 -0.000 0.000 0.305 261 V C 0.993 177.114 176.094 0.044 0.000 1.084 261 V CA 0.788 63.134 62.300 0.076 0.000 1.089 261 V CB 1.481 33.354 31.823 0.084 0.000 1.073 261 V HN 0.664 nan 8.190 nan 0.000 0.477 262 D N 0.281 120.734 120.400 0.088 0.000 2.213 262 D HA 0.092 4.732 4.640 -0.000 0.000 0.205 262 D C -0.202 175.830 176.300 -0.447 0.000 0.961 262 D CA 1.802 55.779 54.000 -0.038 0.000 0.853 262 D CB -0.019 40.846 40.800 0.107 0.000 0.967 262 D HN 0.729 nan 8.370 nan 0.000 0.496 263 Y N -0.505 119.823 120.300 0.047 0.000 2.433 263 Y HA 0.326 4.876 4.550 -0.000 0.000 0.337 263 Y C -0.182 175.632 175.900 -0.144 0.000 1.026 263 Y CA -1.110 56.928 58.100 -0.103 0.000 1.037 263 Y CB 2.095 40.514 38.460 -0.068 0.000 1.245 263 Y HN -0.283 nan 8.280 nan 0.000 0.443 264 S N 1.913 117.494 115.700 -0.198 0.000 2.542 264 S HA 0.876 5.345 4.470 -0.000 0.000 0.293 264 S C -1.490 172.917 174.600 -0.321 0.000 1.089 264 S CA -0.752 57.431 58.200 -0.028 0.000 0.961 264 S CB 1.408 64.687 63.200 0.131 0.000 1.062 264 S HN 0.352 nan 8.310 nan 0.000 0.483 265 F N 0.727 120.850 119.950 0.288 0.000 2.539 265 F HA 0.515 5.042 4.527 -0.000 0.000 0.318 265 F C 0.210 176.174 175.800 0.272 0.000 1.135 265 F CA -0.668 57.468 58.000 0.226 0.000 0.915 265 F CB 1.862 40.964 39.000 0.169 0.000 1.176 265 F HN 0.584 nan 8.300 nan 0.000 0.440 266 E N 2.386 122.773 120.200 0.311 0.000 2.109 266 E HA 0.333 4.683 4.350 -0.000 0.000 0.278 266 E C -0.791 175.931 176.600 0.203 0.000 0.954 266 E CA -0.131 56.397 56.400 0.213 0.000 0.779 266 E CB 1.302 31.049 29.700 0.078 0.000 1.093 266 E HN 0.819 nan 8.360 nan 0.000 0.401 267 C N 5.554 124.972 119.300 0.197 0.000 2.742 267 C HA 0.408 4.868 4.460 -0.000 0.000 0.283 267 C C 1.583 176.612 174.990 0.065 0.000 1.451 267 C CA -0.343 58.753 59.018 0.130 0.000 1.785 267 C CB -1.044 26.773 27.740 0.128 0.000 2.664 267 C HN 0.689 nan 8.230 nan 0.000 0.544 268 I N 0.233 120.836 120.570 0.054 0.000 3.971 268 I HA 0.286 4.456 4.170 -0.000 0.000 0.303 268 I C 1.874 177.969 176.117 -0.036 0.000 1.233 268 I CA 1.061 62.359 61.300 -0.002 0.000 1.346 268 I CB -0.019 38.002 38.000 0.035 0.000 1.273 268 I HN 0.350 nan 8.210 nan 0.000 0.448 269 G N 2.635 111.425 108.800 -0.016 0.000 2.140 269 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.211 269 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.211 269 G C -0.188 174.691 174.900 -0.034 0.000 1.013 269 G CA -0.205 44.866 45.100 -0.047 0.000 0.705 269 G HN 0.340 nan 8.290 nan 0.000 0.508 270 N N 0.559 119.256 118.700 -0.005 0.000 2.476 270 N HA 0.381 5.121 4.740 -0.000 0.000 0.257 270 N C 1.781 177.299 175.510 0.013 0.000 0.970 270 N CA 0.181 53.236 53.050 0.009 0.000 0.938 270 N CB 1.823 40.325 38.487 0.025 0.000 1.144 270 N HN 0.573 nan 8.380 nan 0.000 0.500 271 V N 2.836 122.758 119.914 0.014 0.000 2.469 271 V HA -0.165 3.955 4.120 -0.000 0.000 0.251 271 V C 1.899 178.020 176.094 0.046 0.000 1.064 271 V CA 1.375 63.691 62.300 0.027 0.000 1.066 271 V CB -0.482 31.351 31.823 0.017 0.000 0.667 271 V HN 0.523 nan 8.190 nan 0.000 0.461 272 K N 0.353 120.772 120.400 0.032 0.000 2.057 272 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 272 K C 2.163 178.761 176.600 -0.003 0.000 1.050 272 K CA 1.491 57.793 56.287 0.026 0.000 0.935 272 K CB -0.343 32.174 32.500 0.028 0.000 0.715 272 K HN 0.476 nan 8.250 nan 0.000 0.439 273 V N 1.602 121.507 119.914 -0.016 0.000 2.427 273 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 273 V C 2.186 178.164 176.094 -0.192 0.000 1.051 273 V CA 1.511 63.755 62.300 -0.094 0.000 1.048 273 V CB -0.398 31.405 31.823 -0.034 0.000 0.666 273 V HN 0.336 nan 8.190 nan 0.000 0.456 274 M N -0.453 119.118 119.600 -0.049 0.000 2.108 274 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 274 M C 2.438 178.797 176.300 0.099 0.000 1.066 274 M CA 1.958 57.293 55.300 0.058 0.000 1.107 274 M CB -0.498 32.206 32.600 0.174 0.000 1.356 274 M HN 0.216 nan 8.290 nan 0.000 0.406 275 R N 0.533 121.085 120.500 0.088 0.000 2.075 275 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 275 R C 2.179 178.361 176.300 -0.196 0.000 1.126 275 R CA 1.554 57.645 56.100 -0.015 0.000 0.963 275 R CB -0.256 30.068 30.300 0.040 0.000 0.858 275 R HN 0.340 nan 8.270 nan 0.000 0.435 276 A N 0.911 123.616 122.820 -0.191 0.000 1.883 276 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 276 A C 2.392 179.759 177.584 -0.362 0.000 1.186 276 A CA 1.769 53.670 52.037 -0.226 0.000 0.624 276 A CB -0.884 18.011 19.000 -0.176 0.000 0.822 276 A HN 0.554 nan 8.150 nan 0.000 0.444 277 A N -0.513 121.930 122.820 -0.627 0.000 1.908 277 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 277 A C 2.175 179.545 177.584 -0.356 0.000 1.181 277 A CA 1.812 53.441 52.037 -0.681 0.000 0.627 277 A CB -0.647 17.916 19.000 -0.728 0.000 0.818 277 A HN 0.779 nan 8.150 nan 0.000 0.445 278 L N 0.183 121.137 121.223 -0.448 0.000 2.017 278 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 278 L C 2.097 178.695 176.870 -0.454 0.000 1.073 278 L CA 2.487 56.952 54.840 -0.624 0.000 0.745 278 L CB -0.603 40.694 42.059 -1.271 0.000 0.894 278 L HN 0.516 nan 8.230 nan 0.000 0.432 279 E N -0.341 119.636 120.200 -0.372 0.000 2.418 279 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 279 E C 1.893 178.377 176.600 -0.193 0.000 1.026 279 E CA 0.658 56.902 56.400 -0.260 0.000 0.862 279 E CB -0.200 29.382 29.700 -0.197 0.000 0.799 279 E HN 0.648 nan 8.360 nan 0.000 0.518 280 A N 0.615 123.341 122.820 -0.157 0.000 2.208 280 A HA 0.010 4.330 4.320 -0.000 0.000 0.209 280 A C 1.013 178.539 177.584 -0.096 0.000 1.161 280 A CA -0.042 51.954 52.037 -0.068 0.000 0.782 280 A CB -0.128 18.925 19.000 0.088 0.000 0.816 280 A HN 0.203 nan 8.150 nan 0.000 0.477 281 C N 0.666 119.864 119.300 -0.170 0.000 2.539 281 C HA 0.287 4.747 4.460 -0.000 0.000 0.392 281 C C 0.839 175.677 174.990 -0.254 0.000 1.269 281 C CA -0.754 58.148 59.018 -0.193 0.000 2.250 281 C CB -0.356 27.234 27.740 -0.250 0.000 2.584 281 C HN 0.593 nan 8.230 nan 0.000 0.589 282 H N 2.778 121.623 119.070 -0.375 0.000 2.897 282 H HA 0.068 4.624 4.556 -0.000 0.000 0.347 282 H C 0.397 175.300 175.328 -0.708 0.000 1.068 282 H CA 0.795 56.515 56.048 -0.546 0.000 1.426 282 H CB 0.544 29.885 29.762 -0.702 0.000 1.410 282 H HN 0.639 nan 8.280 nan 0.000 0.597 283 K N 1.695 121.689 120.400 -0.677 0.000 2.380 283 K HA 0.044 4.364 4.320 -0.000 0.000 0.267 283 K C 0.970 177.246 176.600 -0.541 0.000 0.990 283 K CA 0.841 56.825 56.287 -0.505 0.000 0.946 283 K CB 0.142 32.379 32.500 -0.439 0.000 0.937 283 K HN 0.885 nan 8.250 nan 0.000 0.491 284 G N 3.115 111.707 108.800 -0.346 0.000 2.550 284 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.233 284 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.233 284 G C 0.258 175.167 174.900 0.014 0.000 1.170 284 G CA 0.886 45.897 45.100 -0.149 0.000 0.693 284 G HN 0.909 nan 8.290 nan 0.000 0.512 285 W N 0.299 121.554 121.300 -0.075 0.000 1.780 285 W HA 0.647 5.307 4.660 0.000 0.000 0.256 285 W C 0.822 177.214 176.519 -0.210 0.000 0.844 285 W CA -0.322 56.941 57.345 -0.135 0.000 1.227 285 W CB -0.263 29.110 29.460 -0.146 0.000 1.006 285 W HN 0.707 nan 8.180 nan 0.000 0.493 286 G N 1.915 110.484 108.800 -0.384 0.000 2.380 286 G HA2 0.377 4.337 3.960 -0.000 0.000 0.242 286 G HA3 0.377 4.337 3.960 -0.000 0.000 0.242 286 G C -0.903 173.835 174.900 -0.271 0.000 1.298 286 G CA 0.285 45.185 45.100 -0.334 0.000 0.878 286 G HN 0.126 nan 8.290 nan 0.000 0.542 287 V N 1.375 121.092 119.914 -0.328 0.000 2.577 287 V HA 0.539 4.659 4.120 -0.000 0.000 0.303 287 V C 0.017 176.003 176.094 -0.181 0.000 1.042 287 V CA -0.785 61.389 62.300 -0.209 0.000 0.872 287 V CB 1.759 33.505 31.823 -0.129 0.000 0.998 287 V HN 0.822 nan 8.190 nan 0.000 0.423 288 S N 3.799 119.414 115.700 -0.141 0.000 2.473 288 S HA 0.780 5.250 4.470 -0.000 0.000 0.307 288 S C -0.853 173.753 174.600 0.010 0.000 1.094 288 S CA -0.446 57.670 58.200 -0.140 0.000 1.070 288 S CB 1.531 64.601 63.200 -0.216 0.000 1.019 288 S HN 0.495 nan 8.310 nan 0.000 0.480 289 V N 5.399 125.258 119.914 -0.091 0.000 2.384 289 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 289 V C -0.261 175.921 176.094 0.147 0.000 1.020 289 V CA -0.806 61.523 62.300 0.050 0.000 0.850 289 V CB 1.632 33.483 31.823 0.047 0.000 0.987 289 V HN 0.728 nan 8.190 nan 0.000 0.436 290 V N 6.069 126.069 119.914 0.144 0.000 2.405 290 V HA 0.155 4.275 4.120 -0.000 0.000 0.264 290 V C 0.283 176.443 176.094 0.110 0.000 1.048 290 V CA -0.276 62.091 62.300 0.111 0.000 0.966 290 V CB 1.332 33.162 31.823 0.012 0.000 1.015 290 V HN 0.642 nan 8.190 nan 0.000 0.477 291 V N 5.212 125.212 119.914 0.145 0.000 2.405 291 V HA 0.287 4.407 4.120 -0.000 0.000 0.264 291 V C 1.285 177.436 176.094 0.096 0.000 1.048 291 V CA -0.250 62.132 62.300 0.137 0.000 0.966 291 V CB 0.830 32.751 31.823 0.163 0.000 1.015 291 V HN 0.962 nan 8.190 nan 0.000 0.477 292 G N 3.756 112.611 108.800 0.091 0.000 2.195 292 G HA2 0.290 4.250 3.960 -0.000 0.000 0.264 292 G HA3 0.290 4.250 3.960 -0.000 0.000 0.264 292 G C 0.707 175.655 174.900 0.081 0.000 1.148 292 G CA 0.626 45.771 45.100 0.075 0.000 1.023 292 G HN 1.184 nan 8.290 nan 0.000 0.429 293 V N -1.104 118.829 119.914 0.032 0.000 3.264 293 V HA 0.703 4.823 4.120 -0.000 0.000 0.262 293 V C 0.952 177.013 176.094 -0.056 0.000 1.616 293 V CA 0.972 63.286 62.300 0.022 0.000 1.033 293 V CB -0.630 31.207 31.823 0.023 0.000 0.865 293 V HN 1.058 nan 8.190 nan 0.000 0.420 294 A N 0.244 122.994 122.820 -0.118 0.000 2.726 294 A HA 1.009 5.329 4.320 -0.000 0.000 0.248 294 A C 0.132 177.638 177.584 -0.130 0.000 1.249 294 A CA -0.191 51.677 52.037 -0.281 0.000 0.846 294 A CB 1.262 20.029 19.000 -0.387 0.000 1.391 294 A HN 1.567 nan 8.150 nan 0.000 0.497 295 A N -1.082 121.671 122.820 -0.112 0.000 3.165 295 A HA 0.522 4.842 4.320 -0.000 0.000 0.212 295 A C 0.827 178.445 177.584 0.057 0.000 0.935 295 A CA 0.688 52.748 52.037 0.039 0.000 1.100 295 A CB -0.691 18.406 19.000 0.162 0.000 1.260 295 A HN 1.036 nan 8.150 nan 0.000 0.532 296 S N -0.038 115.644 115.700 -0.031 0.000 2.511 296 S HA -0.295 4.175 4.470 -0.000 0.000 0.279 296 S C 2.126 176.763 174.600 0.061 0.000 1.169 296 S CA 2.874 61.071 58.200 -0.004 0.000 1.101 296 S CB -0.253 62.933 63.200 -0.024 0.000 0.979 296 S HN 2.276 nan 8.310 nan 0.000 0.460 297 G N 0.503 109.337 108.800 0.055 0.000 2.336 297 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.233 297 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.233 297 G C 0.041 174.960 174.900 0.032 0.000 1.053 297 G CA 0.492 45.627 45.100 0.059 0.000 0.625 297 G HN 0.578 nan 8.290 nan 0.000 0.511 298 E N 0.978 121.192 120.200 0.024 0.000 3.188 298 E HA 0.574 4.924 4.350 -0.000 0.000 0.262 298 E C 0.367 176.963 176.600 -0.007 0.000 1.341 298 E CA -0.187 56.221 56.400 0.014 0.000 1.140 298 E CB 0.419 30.130 29.700 0.019 0.000 1.306 298 E HN 0.700 nan 8.360 nan 0.000 0.694 299 E N 0.306 120.501 120.200 -0.009 0.000 2.299 299 E HA 0.522 4.872 4.350 -0.000 0.000 0.265 299 E C -0.551 176.034 176.600 -0.025 0.000 0.911 299 E CA -0.794 55.587 56.400 -0.031 0.000 0.789 299 E CB 1.443 31.127 29.700 -0.026 0.000 1.246 299 E HN 0.468 nan 8.360 nan 0.000 0.427 300 I N -1.491 119.039 120.570 -0.067 0.000 2.676 300 I HA 0.869 5.039 4.170 -0.000 0.000 0.309 300 I C -0.436 175.714 176.117 0.056 0.000 0.990 300 I CA -0.942 60.345 61.300 -0.021 0.000 1.168 300 I CB 1.714 39.589 38.000 -0.210 0.000 1.343 300 I HN 0.699 nan 8.210 nan 0.000 0.482 301 A N 2.652 125.603 122.820 0.218 0.000 2.610 301 A HA 0.871 5.191 4.320 -0.000 0.000 0.291 301 A C -0.532 177.209 177.584 0.262 0.000 1.086 301 A CA -0.340 51.830 52.037 0.222 0.000 0.677 301 A CB 1.840 20.905 19.000 0.109 0.000 1.278 301 A HN 0.945 nan 8.150 nan 0.000 0.414 302 T N -0.678 113.985 114.554 0.183 0.000 2.663 302 T HA 0.448 4.798 4.350 -0.000 0.000 0.305 302 T C -1.606 173.134 174.700 0.066 0.000 1.660 302 T CA -0.639 61.503 62.100 0.070 0.000 0.976 302 T CB 0.905 69.740 68.868 -0.056 0.000 1.705 302 T HN 0.762 nan 8.240 nan 0.000 0.494 303 R N 1.472 121.996 120.500 0.040 0.000 2.312 303 R HA 0.347 4.687 4.340 -0.000 0.000 0.311 303 R C -1.806 174.545 176.300 0.086 0.000 1.004 303 R CA -1.871 54.269 56.100 0.067 0.000 0.902 303 R CB 1.161 31.504 30.300 0.070 0.000 1.073 303 R HN 0.406 nan 8.270 nan 0.000 0.457 304 P HA -0.237 nan 4.420 nan 0.000 0.218 304 P C 0.870 178.218 177.300 0.080 0.000 1.146 304 P CA 1.124 64.270 63.100 0.077 0.000 0.820 304 P CB 0.016 31.760 31.700 0.074 0.000 0.778 305 F N 0.847 120.774 119.950 -0.038 0.000 2.154 305 F HA -0.265 4.262 4.527 -0.000 0.000 0.301 305 F C 2.112 177.865 175.800 -0.078 0.000 1.087 305 F CA 1.663 59.632 58.000 -0.053 0.000 1.274 305 F CB -0.673 38.294 39.000 -0.055 0.000 1.009 305 F HN -0.111 nan 8.300 nan 0.000 0.485 306 Q N -0.164 119.588 119.800 -0.080 0.000 2.096 306 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 306 Q C 2.273 178.117 176.000 -0.260 0.000 0.982 306 Q CA 1.429 57.101 55.803 -0.219 0.000 0.850 306 Q CB -0.771 27.858 28.738 -0.182 0.000 0.901 306 Q HN 0.390 nan 8.270 nan 0.000 0.422 307 L N -0.653 120.471 121.223 -0.166 0.000 2.095 307 L HA -0.065 4.275 4.340 -0.000 0.000 0.204 307 L C 2.419 179.202 176.870 -0.145 0.000 1.080 307 L CA 0.840 55.606 54.840 -0.125 0.000 0.759 307 L CB -1.070 40.968 42.059 -0.035 0.000 0.914 307 L HN -0.044 nan 8.230 nan 0.000 0.439 308 V N -0.214 119.608 119.914 -0.153 0.000 2.392 308 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 308 V C 2.027 177.979 176.094 -0.237 0.000 1.059 308 V CA 2.048 64.259 62.300 -0.149 0.000 1.051 308 V CB -1.097 30.667 31.823 -0.098 0.000 0.658 308 V HN 0.661 nan 8.190 nan 0.000 0.455 309 T N -2.345 111.956 114.554 -0.421 0.000 3.324 309 T HA 0.439 4.789 4.350 -0.000 0.000 0.250 309 T C 1.265 175.784 174.700 -0.302 0.000 1.059 309 T CA 0.682 62.520 62.100 -0.437 0.000 0.951 309 T CB 0.247 68.664 68.868 -0.751 0.000 1.030 309 T HN 0.826 nan 8.240 nan 0.000 0.576 310 G N 1.440 110.109 108.800 -0.218 0.000 2.238 310 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 310 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 310 G C 0.226 175.027 174.900 -0.165 0.000 0.996 310 G CA -0.606 44.398 45.100 -0.160 0.000 0.632 310 G HN 0.649 nan 8.290 nan 0.000 0.503 311 R N 0.636 121.007 120.500 -0.215 0.000 2.531 311 R HA 0.593 4.933 4.340 -0.000 0.000 0.273 311 R C -0.507 175.708 176.300 -0.142 0.000 1.070 311 R CA 0.379 56.350 56.100 -0.215 0.000 1.112 311 R CB 0.767 30.895 30.300 -0.287 0.000 1.049 311 R HN 0.140 nan 8.270 nan 0.000 0.508 312 T N 1.254 115.739 114.554 -0.115 0.000 2.848 312 T HA 0.213 4.563 4.350 -0.000 0.000 0.285 312 T C -1.373 173.353 174.700 0.043 0.000 0.995 312 T CA -0.549 61.540 62.100 -0.018 0.000 0.970 312 T CB 0.992 69.862 68.868 0.004 0.000 0.976 312 T HN 0.356 nan 8.240 nan 0.000 0.441 313 W N 4.457 125.722 121.300 -0.058 0.000 2.329 313 W HA 0.548 5.208 4.660 -0.000 0.000 0.312 313 W C -0.181 176.316 176.519 -0.037 0.000 1.054 313 W CA -1.304 56.007 57.345 -0.056 0.000 1.245 313 W CB 0.701 30.130 29.460 -0.052 0.000 1.255 313 W HN 0.593 nan 8.180 nan 0.000 0.436 314 K N 2.150 122.718 120.400 0.281 0.000 2.378 314 K HA 0.891 5.211 4.320 -0.000 0.000 0.244 314 K C -0.093 176.548 176.600 0.069 0.000 1.039 314 K CA -1.023 55.333 56.287 0.115 0.000 0.863 314 K CB 2.263 34.819 32.500 0.093 0.000 1.326 314 K HN 0.480 nan 8.250 nan 0.000 0.460 315 G N -0.538 108.281 108.800 0.032 0.000 2.695 315 G HA2 0.570 4.530 3.960 -0.000 0.000 0.290 315 G HA3 0.570 4.530 3.960 -0.000 0.000 0.290 315 G C -1.545 173.380 174.900 0.040 0.000 1.410 315 G CA -0.275 44.839 45.100 0.024 0.000 0.844 315 G HN 0.367 nan 8.290 nan 0.000 0.478 316 T N -1.632 112.955 114.554 0.054 0.000 2.889 316 T HA 0.706 5.056 4.350 -0.000 0.000 0.315 316 T C -1.387 173.364 174.700 0.085 0.000 1.291 316 T CA 0.280 62.412 62.100 0.054 0.000 1.028 316 T CB 1.520 70.413 68.868 0.042 0.000 1.235 316 T HN 1.713 nan 8.240 nan 0.000 0.491 317 A N 2.635 125.518 122.820 0.104 0.000 2.335 317 A HA 0.742 5.062 4.320 -0.000 0.000 0.304 317 A C -0.088 177.659 177.584 0.272 0.000 1.118 317 A CA -0.531 51.618 52.037 0.185 0.000 0.757 317 A CB 0.243 19.337 19.000 0.157 0.000 1.188 317 A HN 1.651 nan 8.150 nan 0.000 0.460 318 F N 2.255 122.300 119.950 0.157 0.000 3.090 318 F HA -0.246 4.281 4.527 -0.000 0.000 0.282 318 F C 1.433 177.333 175.800 0.167 0.000 0.923 318 F CA 1.681 59.774 58.000 0.154 0.000 0.977 318 F CB -0.827 38.141 39.000 -0.053 0.000 0.954 318 F HN 2.139 nan 8.300 nan 0.000 0.695 319 G N 0.196 108.991 108.800 -0.009 0.000 2.212 319 G HA2 0.056 4.016 3.960 -0.000 0.000 0.267 319 G HA3 0.056 4.016 3.960 -0.000 0.000 0.267 319 G C 2.052 176.658 174.900 -0.489 0.000 1.002 319 G CA 1.174 46.126 45.100 -0.246 0.000 0.729 319 G HN 2.383 nan 8.290 nan 0.000 0.517 320 G N -2.291 106.388 108.800 -0.201 0.000 2.179 320 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 320 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 320 G C 0.342 175.121 174.900 -0.202 0.000 1.010 320 G CA 0.556 45.544 45.100 -0.186 0.000 0.736 320 G HN 1.138 nan 8.290 nan 0.000 0.513 321 W N 0.476 121.766 121.300 -0.017 0.000 2.322 321 W HA 0.554 5.214 4.660 -0.000 0.000 0.307 321 W C 0.911 177.495 176.519 0.108 0.000 1.220 321 W CA -1.003 56.340 57.345 -0.003 0.000 1.210 321 W CB 0.823 30.214 29.460 -0.115 0.000 1.223 321 W HN -0.048 nan 8.180 nan 0.000 0.511 322 K N 2.941 123.532 120.400 0.319 0.000 2.294 322 K HA -0.025 4.295 4.320 -0.000 0.000 0.288 322 K C 1.393 178.135 176.600 0.237 0.000 1.072 322 K CA 0.112 56.528 56.287 0.215 0.000 0.960 322 K CB 0.586 33.175 32.500 0.147 0.000 1.043 322 K HN 0.649 nan 8.250 nan 0.000 0.455 323 S N 1.888 117.732 115.700 0.241 0.000 2.401 323 S HA -0.246 4.224 4.470 -0.000 0.000 0.236 323 S C 1.859 176.521 174.600 0.103 0.000 1.058 323 S CA 1.852 60.177 58.200 0.208 0.000 1.151 323 S CB -0.541 62.656 63.200 -0.006 0.000 1.049 323 S HN 0.366 nan 8.310 nan 0.000 0.432 324 V N 3.776 123.721 119.914 0.051 0.000 2.392 324 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 324 V C 2.842 178.957 176.094 0.037 0.000 1.059 324 V CA 2.224 64.542 62.300 0.030 0.000 1.051 324 V CB -1.130 30.703 31.823 0.017 0.000 0.658 324 V HN 0.861 nan 8.190 nan 0.000 0.455 325 E N -0.758 119.475 120.200 0.055 0.000 2.340 325 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 325 E C 2.061 178.685 176.600 0.039 0.000 0.996 325 E CA 1.026 57.455 56.400 0.048 0.000 0.869 325 E CB -0.094 29.642 29.700 0.060 0.000 0.835 325 E HN 0.480 nan 8.360 nan 0.000 0.493 326 S N 0.839 116.572 115.700 0.054 0.000 2.387 326 S HA -0.028 4.442 4.470 -0.000 0.000 0.221 326 S C 2.119 176.615 174.600 -0.173 0.000 1.041 326 S CA 0.629 58.808 58.200 -0.036 0.000 0.959 326 S CB -0.054 63.183 63.200 0.062 0.000 0.843 326 S HN 0.093 nan 8.310 nan 0.000 0.488 327 V N 3.299 123.157 119.914 -0.093 0.000 2.317 327 V HA -0.168 3.952 4.120 -0.000 0.000 0.251 327 V C -0.800 175.240 176.094 -0.090 0.000 1.065 327 V CA 2.009 64.250 62.300 -0.098 0.000 1.049 327 V CB -1.789 30.046 31.823 0.020 0.000 0.651 327 V HN 0.336 nan 8.190 nan 0.000 0.450 328 P HA -0.144 nan 4.420 nan 0.000 0.215 328 P C 1.613 178.886 177.300 -0.046 0.000 1.153 328 P CA 1.442 64.523 63.100 -0.032 0.000 0.853 328 P CB -0.064 31.629 31.700 -0.013 0.000 0.788 329 K N -0.658 119.701 120.400 -0.069 0.000 2.097 329 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 329 K C 2.075 178.615 176.600 -0.100 0.000 1.050 329 K CA 1.080 57.326 56.287 -0.068 0.000 0.938 329 K CB -0.714 31.749 32.500 -0.062 0.000 0.718 329 K HN 0.162 nan 8.250 nan 0.000 0.442 330 L N 0.715 121.821 121.223 -0.196 0.000 2.083 330 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 330 L C 2.339 179.162 176.870 -0.078 0.000 1.083 330 L CA 0.828 55.543 54.840 -0.208 0.000 0.752 330 L CB -0.455 41.380 42.059 -0.373 0.000 0.899 330 L HN -0.014 nan 8.230 nan 0.000 0.433 331 V N -0.990 118.896 119.914 -0.047 0.000 2.343 331 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 331 V C 2.550 178.688 176.094 0.073 0.000 1.051 331 V CA 2.030 64.356 62.300 0.044 0.000 1.036 331 V CB -0.336 31.504 31.823 0.029 0.000 0.654 331 V HN 0.382 nan 8.190 nan 0.000 0.451 332 S N -0.577 115.131 115.700 0.014 0.000 2.382 332 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 332 S C 1.887 176.484 174.600 -0.005 0.000 1.027 332 S CA 1.377 59.577 58.200 0.000 0.000 0.991 332 S CB -0.262 62.934 63.200 -0.008 0.000 0.823 332 S HN 0.691 nan 8.310 nan 0.000 0.469 333 E N -0.061 120.142 120.200 0.005 0.000 2.106 333 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 333 E C 1.857 178.468 176.600 0.019 0.000 0.984 333 E CA 1.099 57.504 56.400 0.008 0.000 0.806 333 E CB -0.240 29.468 29.700 0.012 0.000 0.750 333 E HN 0.694 nan 8.360 nan 0.000 0.458 334 Y N 1.046 121.305 120.300 -0.069 0.000 2.200 334 Y HA -0.169 4.381 4.550 0.000 0.000 0.290 334 Y C 2.218 178.098 175.900 -0.033 0.000 1.137 334 Y CA 1.269 59.337 58.100 -0.055 0.000 1.163 334 Y CB -0.175 38.251 38.460 -0.056 0.000 0.988 334 Y HN -0.081 nan 8.280 nan 0.000 0.518 335 M N -0.169 119.251 119.600 -0.299 0.000 2.159 335 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 335 M C 2.035 178.184 176.300 -0.253 0.000 1.063 335 M CA 1.841 56.925 55.300 -0.360 0.000 1.110 335 M CB -0.380 32.134 32.600 -0.144 0.000 1.374 335 M HN 0.153 nan 8.290 nan 0.000 0.411 336 S N -0.199 115.413 115.700 -0.147 0.000 2.603 336 S HA 0.078 4.548 4.470 -0.000 0.000 0.220 336 S C 0.403 174.948 174.600 -0.092 0.000 0.967 336 S CA 0.079 58.222 58.200 -0.096 0.000 0.920 336 S CB -0.248 62.923 63.200 -0.048 0.000 0.773 336 S HN 0.452 nan 8.310 nan 0.000 0.529 337 K N 0.148 120.470 120.400 -0.131 0.000 3.129 337 K HA -0.233 4.087 4.320 -0.000 0.000 0.273 337 K C 0.939 177.520 176.600 -0.031 0.000 1.123 337 K CA 0.914 57.148 56.287 -0.088 0.000 0.800 337 K CB -1.165 31.284 32.500 -0.085 0.000 1.238 337 K HN 0.373 nan 8.250 nan 0.000 0.492 338 K N 1.339 121.729 120.400 -0.017 0.000 2.186 338 K HA 0.038 4.358 4.320 -0.000 0.000 0.202 338 K C 0.969 177.567 176.600 -0.004 0.000 1.052 338 K CA 1.010 57.301 56.287 0.005 0.000 0.965 338 K CB 0.280 32.794 32.500 0.024 0.000 0.746 338 K HN 0.477 nan 8.250 nan 0.000 0.457 339 I N -1.792 118.769 120.570 -0.014 0.000 3.042 339 I HA 0.428 4.598 4.170 -0.000 0.000 0.310 339 I C -1.465 174.719 176.117 0.111 0.000 1.117 339 I CA -1.364 59.907 61.300 -0.049 0.000 1.003 339 I CB 2.190 40.013 38.000 -0.294 0.000 1.228 339 I HN -0.246 nan 8.210 nan 0.000 0.443 340 K N 2.290 122.798 120.400 0.180 0.000 2.118 340 K HA 0.655 4.974 4.320 -0.000 0.000 0.254 340 K C -0.329 176.507 176.600 0.393 0.000 0.961 340 K CA -0.772 55.697 56.287 0.304 0.000 0.876 340 K CB 2.695 35.355 32.500 0.266 0.000 1.077 340 K HN 0.529 nan 8.250 nan 0.000 0.440 341 V N 0.414 120.513 119.914 0.308 0.000 3.177 341 V HA -0.104 4.016 4.120 -0.000 0.000 0.220 341 V C 0.712 176.950 176.094 0.241 0.000 1.395 341 V CA 0.378 62.755 62.300 0.129 0.000 1.317 341 V CB 0.178 31.631 31.823 -0.615 0.000 1.148 341 V HN 0.674 nan 8.190 nan 0.000 0.499 342 D N 1.265 121.762 120.400 0.161 0.000 2.158 342 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 342 D C 1.847 178.231 176.300 0.140 0.000 0.995 342 D CA 1.537 55.622 54.000 0.142 0.000 0.846 342 D CB -0.089 40.803 40.800 0.154 0.000 0.941 342 D HN 0.457 nan 8.370 nan 0.000 0.456 343 E N -0.817 119.458 120.200 0.125 0.000 2.401 343 E HA -0.074 4.276 4.350 -0.000 0.000 0.199 343 E C 1.460 178.103 176.600 0.072 0.000 1.023 343 E CA 0.325 56.731 56.400 0.011 0.000 0.859 343 E CB -0.260 29.301 29.700 -0.231 0.000 0.780 343 E HN 0.387 nan 8.360 nan 0.000 0.523 344 F N -0.363 119.706 119.950 0.198 0.000 2.416 344 F HA 0.020 4.547 4.527 -0.000 0.000 0.296 344 F C 0.713 176.564 175.800 0.084 0.000 1.099 344 F CA 0.073 58.157 58.000 0.141 0.000 1.427 344 F CB 0.253 39.285 39.000 0.054 0.000 1.079 344 F HN -0.254 nan 8.300 nan 0.000 0.536 345 V N 1.805 121.852 119.914 0.223 0.000 2.403 345 V HA -0.006 4.114 4.120 -0.000 0.000 0.265 345 V C 1.112 177.260 176.094 0.090 0.000 1.034 345 V CA 0.817 63.197 62.300 0.134 0.000 1.036 345 V CB 0.051 31.924 31.823 0.085 0.000 1.032 345 V HN 0.419 nan 8.190 nan 0.000 0.478 346 T N 0.793 115.417 114.554 0.118 0.000 3.015 346 T HA 0.208 4.558 4.350 -0.000 0.000 0.250 346 T C 0.448 175.031 174.700 -0.195 0.000 1.057 346 T CA 0.278 62.398 62.100 0.033 0.000 1.066 346 T CB 0.138 69.118 68.868 0.187 0.000 0.959 346 T HN 0.653 nan 8.240 nan 0.000 0.488 347 H N 0.079 119.165 119.070 0.027 0.000 3.016 347 H HA 0.661 5.217 4.556 0.000 0.000 0.362 347 H C -1.042 174.292 175.328 0.009 0.000 1.233 347 H CA -0.955 55.102 56.048 0.016 0.000 1.124 347 H CB 1.306 31.075 29.762 0.011 0.000 1.850 347 H HN -0.002 nan 8.280 nan 0.000 0.549 348 N N 1.340 120.115 118.700 0.125 0.000 2.295 348 N HA 0.517 5.257 4.740 -0.000 0.000 0.293 348 N C -1.348 174.199 175.510 0.062 0.000 1.040 348 N CA -0.424 52.667 53.050 0.067 0.000 0.840 348 N CB 2.558 41.067 38.487 0.037 0.000 1.468 348 N HN 0.330 nan 8.380 nan 0.000 0.478 349 L N 0.362 121.610 121.223 0.042 0.000 2.409 349 L HA 0.490 4.830 4.340 -0.000 0.000 0.255 349 L C 0.410 177.303 176.870 0.038 0.000 1.027 349 L CA -0.889 53.974 54.840 0.038 0.000 0.834 349 L CB 2.061 44.138 42.059 0.029 0.000 1.426 349 L HN 0.530 nan 8.230 nan 0.000 0.411 350 S N -0.652 115.077 115.700 0.048 0.000 2.652 350 S HA 0.287 4.757 4.470 -0.000 0.000 0.270 350 S C 0.806 175.487 174.600 0.135 0.000 1.243 350 S CA -0.467 57.777 58.200 0.074 0.000 0.999 350 S CB 1.042 64.280 63.200 0.063 0.000 0.973 350 S HN 0.514 nan 8.310 nan 0.000 0.544 351 F N 1.586 121.509 119.950 -0.046 0.000 2.120 351 F HA -0.112 4.415 4.527 0.000 0.000 0.300 351 F C 1.652 177.416 175.800 -0.060 0.000 1.095 351 F CA 1.713 59.674 58.000 -0.065 0.000 1.249 351 F CB -1.084 37.887 39.000 -0.049 0.000 0.995 351 F HN 0.636 nan 8.300 nan 0.000 0.480 352 D N 0.145 120.547 120.400 0.002 0.000 2.221 352 D HA -0.166 4.474 4.640 -0.000 0.000 0.204 352 D C 1.495 177.744 176.300 -0.085 0.000 0.982 352 D CA 1.257 55.187 54.000 -0.117 0.000 0.857 352 D CB -0.301 40.466 40.800 -0.055 0.000 0.934 352 D HN 0.528 nan 8.370 nan 0.000 0.475 353 E N -0.116 120.071 120.200 -0.023 0.000 2.419 353 E HA 0.129 4.479 4.350 -0.000 0.000 0.190 353 E C 1.700 178.296 176.600 -0.007 0.000 1.040 353 E CA -0.324 56.068 56.400 -0.013 0.000 0.900 353 E CB 0.424 30.129 29.700 0.008 0.000 1.054 353 E HN 0.265 nan 8.360 nan 0.000 0.462 354 I N 1.495 122.051 120.570 -0.023 0.000 2.248 354 I HA -0.350 3.820 4.170 -0.000 0.000 0.248 354 I C 1.697 177.860 176.117 0.077 0.000 1.107 354 I CA 1.201 62.491 61.300 -0.016 0.000 1.373 354 I CB 0.086 38.040 38.000 -0.077 0.000 1.055 354 I HN 0.169 nan 8.210 nan 0.000 0.418 355 N N 1.036 119.768 118.700 0.054 0.000 2.205 355 N HA -0.252 4.488 4.740 -0.000 0.000 0.186 355 N C 1.780 177.375 175.510 0.142 0.000 1.015 355 N CA 1.168 54.283 53.050 0.109 0.000 0.862 355 N CB -0.256 38.220 38.487 -0.017 0.000 0.986 355 N HN 0.330 nan 8.380 nan 0.000 0.429 356 K N 1.539 121.977 120.400 0.063 0.000 2.209 356 K HA 0.041 4.361 4.320 -0.000 0.000 0.204 356 K C 1.730 178.339 176.600 0.015 0.000 1.048 356 K CA 1.070 57.378 56.287 0.034 0.000 0.940 356 K CB -0.353 32.152 32.500 0.008 0.000 0.729 356 K HN 0.095 nan 8.250 nan 0.000 0.451 357 A N -0.394 122.429 122.820 0.004 0.000 1.972 357 A HA -0.058 4.261 4.320 -0.000 0.000 0.219 357 A C 1.952 179.447 177.584 -0.149 0.000 1.169 357 A CA 1.276 53.248 52.037 -0.109 0.000 0.635 357 A CB -0.732 18.155 19.000 -0.187 0.000 0.810 357 A HN 0.359 nan 8.150 nan 0.000 0.446 358 F N 0.170 120.088 119.950 -0.053 0.000 2.206 358 F HA -0.052 4.475 4.527 0.000 0.000 0.298 358 F C 2.418 178.208 175.800 -0.015 0.000 1.090 358 F CA 1.524 59.505 58.000 -0.031 0.000 1.323 358 F CB -0.190 38.796 39.000 -0.023 0.000 1.028 358 F HN 0.293 nan 8.300 nan 0.000 0.492 359 E N 0.502 120.796 120.200 0.157 0.000 2.047 359 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 359 E C 2.237 178.867 176.600 0.049 0.000 0.987 359 E CA 1.276 57.737 56.400 0.102 0.000 0.799 359 E CB -0.448 29.288 29.700 0.060 0.000 0.752 359 E HN 0.377 nan 8.360 nan 0.000 0.449 360 L N 0.499 121.701 121.223 -0.035 0.000 2.127 360 L HA -0.203 4.136 4.340 -0.000 0.000 0.211 360 L C 2.653 179.479 176.870 -0.074 0.000 1.089 360 L CA 0.977 55.747 54.840 -0.117 0.000 0.757 360 L CB -0.297 41.584 42.059 -0.297 0.000 0.899 360 L HN 0.257 nan 8.230 nan 0.000 0.434 361 M N -1.003 118.564 119.600 -0.055 0.000 2.160 361 M HA -0.218 4.262 4.480 -0.000 0.000 0.264 361 M C 2.355 178.673 176.300 0.030 0.000 1.073 361 M CA 1.603 56.867 55.300 -0.058 0.000 1.142 361 M CB -0.179 32.305 32.600 -0.193 0.000 1.358 361 M HN 0.208 nan 8.290 nan 0.000 0.422 362 H N 0.020 119.088 119.070 -0.004 0.000 2.457 362 H HA -0.035 4.521 4.556 -0.000 0.000 0.294 362 H C 1.846 177.213 175.328 0.064 0.000 1.064 362 H CA 1.934 58.016 56.048 0.057 0.000 1.330 362 H CB -0.049 29.755 29.762 0.070 0.000 1.395 362 H HN 0.523 nan 8.280 nan 0.000 0.541 363 S N -1.121 114.571 115.700 -0.013 0.000 2.603 363 S HA 0.115 4.585 4.470 -0.000 0.000 0.220 363 S C 1.756 176.332 174.600 -0.041 0.000 0.967 363 S CA 0.279 58.445 58.200 -0.058 0.000 0.920 363 S CB -0.473 62.725 63.200 -0.003 0.000 0.773 363 S HN 0.691 nan 8.310 nan 0.000 0.529 364 G N 2.677 111.471 108.800 -0.009 0.000 2.296 364 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.282 364 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.282 364 G C -0.045 174.873 174.900 0.031 0.000 1.014 364 G CA 0.613 45.731 45.100 0.031 0.000 0.812 364 G HN 0.788 nan 8.290 nan 0.000 0.508 365 K N -0.699 119.714 120.400 0.021 0.000 2.602 365 K HA 0.646 4.965 4.320 -0.000 0.000 0.201 365 K C -0.182 176.451 176.600 0.054 0.000 1.070 365 K CA -0.052 56.259 56.287 0.040 0.000 1.026 365 K CB 1.124 33.639 32.500 0.024 0.000 1.534 365 K HN 0.802 nan 8.250 nan 0.000 0.560 366 S N 1.706 117.465 115.700 0.098 0.000 2.798 366 S HA 0.080 4.550 4.470 -0.000 0.000 0.277 366 S C -0.579 174.098 174.600 0.129 0.000 0.840 366 S CA -0.772 57.512 58.200 0.139 0.000 0.967 366 S CB 0.355 63.531 63.200 -0.041 0.000 1.219 366 S HN 0.299 nan 8.310 nan 0.000 0.481 367 I N 1.610 122.278 120.570 0.163 0.000 3.132 367 I HA 0.470 4.640 4.170 -0.000 0.000 0.255 367 I C 0.755 176.964 176.117 0.153 0.000 1.118 367 I CA 0.718 62.115 61.300 0.162 0.000 1.463 367 I CB -0.283 37.825 38.000 0.179 0.000 1.356 367 I HN 0.551 nan 8.210 nan 0.000 0.463 368 R N 0.532 121.129 120.500 0.161 0.000 2.564 368 R HA 0.446 4.786 4.340 -0.000 0.000 0.284 368 R C -1.188 175.177 176.300 0.109 0.000 1.031 368 R CA -0.286 55.880 56.100 0.111 0.000 0.904 368 R CB 1.949 32.323 30.300 0.123 0.000 1.199 368 R HN -0.029 nan 8.270 nan 0.000 0.443 369 T N 2.223 116.802 114.554 0.042 0.000 2.788 369 T HA 0.300 4.650 4.350 -0.000 0.000 0.296 369 T C -0.012 174.693 174.700 0.008 0.000 1.009 369 T CA -0.419 61.707 62.100 0.043 0.000 0.949 369 T CB 1.395 70.246 68.868 -0.029 0.000 0.946 369 T HN 0.106 nan 8.240 nan 0.000 0.453 370 V N 4.866 124.797 119.914 0.027 0.000 2.432 370 V HA 0.231 4.351 4.120 -0.000 0.000 0.271 370 V C 0.291 176.379 176.094 -0.010 0.000 1.046 370 V CA -0.546 61.754 62.300 0.001 0.000 0.945 370 V CB 1.199 33.025 31.823 0.005 0.000 0.992 370 V HN 0.647 nan 8.190 nan 0.000 0.471 371 V N 6.077 125.969 119.914 -0.036 0.000 2.364 371 V HA 0.277 4.397 4.120 -0.000 0.000 0.272 371 V C 0.364 176.420 176.094 -0.063 0.000 1.036 371 V CA -0.690 61.585 62.300 -0.040 0.000 0.880 371 V CB 1.268 33.048 31.823 -0.071 0.000 0.991 371 V HN 0.852 nan 8.190 nan 0.000 0.460 372 K N 5.980 126.359 120.400 -0.034 0.000 2.312 372 K HA 0.337 4.657 4.320 -0.000 0.000 0.287 372 K C -0.052 176.496 176.600 -0.087 0.000 1.062 372 K CA -0.645 55.610 56.287 -0.054 0.000 0.934 372 K CB 0.504 32.994 32.500 -0.017 0.000 1.027 372 K HN 0.448 nan 8.250 nan 0.000 0.478 373 I N 0.000 120.453 120.570 -0.195 0.000 2.984 373 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 373 I CA 0.000 61.113 61.300 -0.312 0.000 1.566 373 I CB 0.000 37.748 38.000 -0.419 0.000 1.214 373 I HN 0.000 nan 8.210 nan 0.000 0.494