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 1jw5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRITK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.559 176.600 -0.069 0.000 0.988 1 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 1 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 2 I N -0.583 119.948 120.570 -0.064 0.000 4.827 2 I HA 0.821 5.172 4.170 0.301 0.000 0.222 2 I C 1.569 177.649 176.117 -0.061 0.000 0.965 2 I CA 3.020 64.277 61.300 -0.072 0.000 1.531 2 I CB -0.898 37.064 38.000 -0.064 0.000 1.390 2 I HN 1.899 nan 8.210 nan 0.000 0.440 3 E N -2.231 117.940 120.200 -0.048 0.000 1.966 3 E HA 0.495 5.026 4.350 0.301 0.000 0.264 3 E C 1.010 177.594 176.600 -0.028 0.000 1.066 3 E CA 1.484 57.861 56.400 -0.038 0.000 1.866 3 E CB -0.801 28.873 29.700 -0.044 0.000 3.448 3 E HN 2.707 nan 8.360 nan 0.000 1.014 4 E N -1.156 119.027 120.200 -0.028 0.000 7.548 4 E HA 0.431 4.961 4.350 0.301 0.000 0.443 4 E C 1.559 178.154 176.600 -0.009 0.000 0.387 4 E CA 1.305 57.695 56.400 -0.017 0.000 0.714 4 E CB -2.476 27.214 29.700 -0.016 0.000 0.961 4 E HN 2.421 nan 8.360 nan 0.000 0.264 5 G N 0.600 109.400 108.800 -0.000 0.000 2.136 5 G HA2 0.142 4.282 3.960 0.301 0.000 0.242 5 G HA3 0.142 4.282 3.960 0.301 0.000 0.242 5 G C 0.286 175.195 174.900 0.015 0.000 0.989 5 G CA 1.402 46.507 45.100 0.009 0.000 0.682 5 G HN 2.353 nan 8.290 nan 0.000 0.522 6 K N -1.643 118.762 120.400 0.008 0.000 2.658 6 K HA 0.806 5.307 4.320 0.301 0.000 0.293 6 K C -1.198 175.384 176.600 -0.030 0.000 1.026 6 K CA -1.212 55.079 56.287 0.005 0.000 0.871 6 K CB 0.872 33.371 32.500 -0.002 0.000 1.524 6 K HN 0.308 nan 8.250 nan 0.000 0.400 7 L N 1.461 122.646 121.223 -0.063 0.000 2.381 7 L HA 0.668 5.189 4.340 0.301 0.000 0.274 7 L C -1.205 175.591 176.870 -0.123 0.000 0.988 7 L CA -1.384 53.375 54.840 -0.135 0.000 0.824 7 L CB 2.128 44.021 42.059 -0.276 0.000 1.263 7 L HN 0.547 nan 8.230 nan 0.000 0.410 8 V N 5.588 125.439 119.914 -0.104 0.000 2.448 8 V HA 0.604 4.904 4.120 0.301 0.000 0.295 8 V C -0.445 175.618 176.094 -0.051 0.000 1.025 8 V CA -0.218 62.050 62.300 -0.053 0.000 0.859 8 V CB 1.657 33.453 31.823 -0.046 0.000 0.988 8 V HN 0.578 nan 8.190 nan 0.000 0.431 9 I N 6.311 126.913 120.570 0.052 0.000 2.569 9 I HA 0.522 4.873 4.170 0.301 0.000 0.296 9 I C -1.179 175.196 176.117 0.430 0.000 1.028 9 I CA -0.525 60.873 61.300 0.163 0.000 1.082 9 I CB 2.148 40.231 38.000 0.137 0.000 1.264 9 I HN 0.530 nan 8.210 nan 0.000 0.429 10 W N 6.444 127.854 121.300 0.183 0.000 2.632 10 W HA 0.739 5.577 4.660 0.297 0.000 0.328 10 W C -0.575 176.116 176.519 0.287 0.000 1.044 10 W CA -1.023 56.434 57.345 0.187 0.000 1.225 10 W CB 1.485 31.044 29.460 0.166 0.000 1.396 10 W HN 0.191 nan 8.180 nan 0.000 0.499 11 I N 3.245 124.042 120.570 0.379 0.000 2.775 11 I HA 0.228 4.578 4.170 0.301 0.000 0.295 11 I C -0.343 175.909 176.117 0.226 0.000 1.287 11 I CA -0.763 60.718 61.300 0.302 0.000 1.029 11 I CB 1.630 39.671 38.000 0.067 0.000 1.282 11 I HN 0.280 nan 8.210 nan 0.000 0.426 12 N N 3.453 122.300 118.700 0.245 0.000 2.374 12 N HA 0.145 5.066 4.740 0.301 0.000 0.241 12 N C 1.123 176.700 175.510 0.112 0.000 1.262 12 N CA 1.343 54.509 53.050 0.193 0.000 0.880 12 N CB 1.291 39.847 38.487 0.116 0.000 1.105 12 N HN 0.748 nan 8.380 nan 0.000 0.438 13 G N 0.549 109.404 108.800 0.092 0.000 2.559 13 G HA2 -0.218 3.923 3.960 0.301 0.000 0.216 13 G HA3 -0.218 3.923 3.960 0.301 0.000 0.216 13 G C 0.651 175.619 174.900 0.114 0.000 1.126 13 G CA 0.862 45.990 45.100 0.047 0.000 0.778 13 G HN 0.823 nan 8.290 nan 0.000 0.543 14 D N -0.428 120.005 120.400 0.055 0.000 2.339 14 D HA 0.070 4.891 4.640 0.301 0.000 0.217 14 D C 0.761 177.054 176.300 -0.012 0.000 1.050 14 D CA 0.132 54.139 54.000 0.013 0.000 0.856 14 D CB 0.240 41.026 40.800 -0.024 0.000 0.922 14 D HN 0.017 nan 8.370 nan 0.000 0.518 15 K N 0.129 120.538 120.400 0.014 0.000 2.210 15 K HA 0.526 5.027 4.320 0.301 0.000 0.236 15 K C 0.754 177.321 176.600 -0.056 0.000 1.016 15 K CA -0.823 55.450 56.287 -0.023 0.000 0.913 15 K CB 0.853 33.337 32.500 -0.025 0.000 1.141 15 K HN 0.006 nan 8.250 nan 0.000 0.462 16 G N 1.843 110.585 108.800 -0.096 0.000 3.101 16 G HA2 0.111 4.252 3.960 0.301 0.000 0.272 16 G HA3 0.111 4.252 3.960 0.301 0.000 0.272 16 G C 0.707 175.513 174.900 -0.158 0.000 0.801 16 G CA -0.168 44.828 45.100 -0.174 0.000 1.978 16 G HN 0.600 nan 8.290 nan 0.000 0.591 17 Y N 0.080 120.312 120.300 -0.113 0.000 2.421 17 Y HA -0.055 4.673 4.550 0.298 0.000 0.292 17 Y C 1.946 177.818 175.900 -0.047 0.000 1.136 17 Y CA 0.904 58.948 58.100 -0.094 0.000 1.255 17 Y CB -0.453 37.940 38.460 -0.111 0.000 0.991 17 Y HN 0.373 nan 8.280 nan 0.000 0.552 18 N N 0.772 119.331 118.700 -0.236 0.000 2.250 18 N HA -0.006 4.914 4.740 0.301 0.000 0.181 18 N C 2.156 177.650 175.510 -0.027 0.000 1.017 18 N CA 1.138 54.142 53.050 -0.076 0.000 0.866 18 N CB -0.520 37.866 38.487 -0.169 0.000 0.985 18 N HN 0.525 nan 8.380 nan 0.000 0.429 19 G N 0.916 109.676 108.800 -0.066 0.000 2.408 19 G HA2 -0.189 3.952 3.960 0.301 0.000 0.217 19 G HA3 -0.189 3.952 3.960 0.301 0.000 0.217 19 G C 1.409 176.320 174.900 0.019 0.000 1.150 19 G CA 0.357 45.444 45.100 -0.023 0.000 0.776 19 G HN 0.164 nan 8.290 nan 0.000 0.542 20 L N 1.336 122.571 121.223 0.019 0.000 2.141 20 L HA 0.236 4.757 4.340 0.301 0.000 0.209 20 L C 2.968 179.914 176.870 0.127 0.000 1.094 20 L CA 1.813 56.691 54.840 0.064 0.000 0.763 20 L CB -0.619 41.435 42.059 -0.008 0.000 0.908 20 L HN 0.220 nan 8.230 nan 0.000 0.437 21 A N -0.885 122.000 122.820 0.108 0.000 1.972 21 A HA -0.198 4.302 4.320 0.301 0.000 0.219 21 A C 2.144 179.801 177.584 0.122 0.000 1.169 21 A CA 1.652 53.760 52.037 0.118 0.000 0.635 21 A CB -0.510 18.562 19.000 0.120 0.000 0.810 21 A HN 0.602 nan 8.150 nan 0.000 0.446 22 E N -0.366 119.895 120.200 0.102 0.000 2.106 22 E HA -0.101 4.429 4.350 0.301 0.000 0.192 22 E C 1.861 178.544 176.600 0.139 0.000 0.984 22 E CA 1.200 57.660 56.400 0.099 0.000 0.806 22 E CB -0.191 29.547 29.700 0.063 0.000 0.750 22 E HN 0.431 nan 8.360 nan 0.000 0.458 23 V N 0.688 120.701 119.914 0.165 0.000 2.548 23 V HA -0.125 4.176 4.120 0.301 0.000 0.249 23 V C 2.294 178.606 176.094 0.364 0.000 1.055 23 V CA 1.759 64.188 62.300 0.215 0.000 1.065 23 V CB -0.680 31.231 31.823 0.147 0.000 0.681 23 V HN 0.375 nan 8.190 nan 0.000 0.462 24 G N 0.093 109.112 108.800 0.365 0.000 2.422 24 G HA2 -0.289 3.851 3.960 0.301 0.000 0.218 24 G HA3 -0.289 3.851 3.960 0.301 0.000 0.218 24 G C 1.587 176.653 174.900 0.276 0.000 1.140 24 G CA 1.080 46.381 45.100 0.335 0.000 0.775 24 G HN 0.473 nan 8.290 nan 0.000 0.545 25 K N 1.102 121.625 120.400 0.206 0.000 2.025 25 K HA -0.007 4.493 4.320 0.301 0.000 0.207 25 K C 2.301 179.008 176.600 0.179 0.000 1.049 25 K CA 1.612 57.994 56.287 0.160 0.000 0.933 25 K CB -0.358 32.213 32.500 0.118 0.000 0.714 25 K HN 0.274 nan 8.250 nan 0.000 0.438 26 K N -0.855 119.673 120.400 0.214 0.000 2.103 26 K HA -0.171 4.329 4.320 0.301 0.000 0.207 26 K C 2.021 178.793 176.600 0.287 0.000 1.048 26 K CA 1.419 57.845 56.287 0.232 0.000 0.930 26 K CB -0.332 32.324 32.500 0.259 0.000 0.716 26 K HN 0.174 nan 8.250 nan 0.000 0.444 27 F N 2.195 122.216 119.950 0.118 0.000 2.102 27 F HA -0.175 4.534 4.527 0.304 0.000 0.298 27 F C 2.312 178.088 175.800 -0.039 0.000 1.105 27 F CA 2.069 59.999 58.000 -0.115 0.000 1.239 27 F CB -0.278 38.662 39.000 -0.100 0.000 0.991 27 F HN 0.180 nan 8.300 nan 0.000 0.474 28 E N 0.211 120.485 120.200 0.123 0.000 2.110 28 E HA -0.278 4.253 4.350 0.301 0.000 0.193 28 E C 2.361 178.949 176.600 -0.021 0.000 0.988 28 E CA 1.318 57.731 56.400 0.022 0.000 0.804 28 E CB -0.245 29.505 29.700 0.083 0.000 0.745 28 E HN 0.407 nan 8.360 nan 0.000 0.458 29 K N 0.189 120.607 120.400 0.030 0.000 2.032 29 K HA -0.205 4.295 4.320 0.301 0.000 0.209 29 K C 1.502 178.103 176.600 0.001 0.000 1.048 29 K CA 2.065 58.369 56.287 0.029 0.000 0.927 29 K CB 0.001 32.539 32.500 0.064 0.000 0.712 29 K HN 0.088 nan 8.250 nan 0.000 0.441 30 D N -0.780 119.620 120.400 -0.001 0.000 2.085 30 D HA -0.116 4.705 4.640 0.301 0.000 0.199 30 D C 1.976 178.212 176.300 -0.107 0.000 0.981 30 D CA 2.082 56.077 54.000 -0.009 0.000 0.834 30 D CB -0.301 40.571 40.800 0.119 0.000 0.992 30 D HN 0.445 nan 8.370 nan 0.000 0.457 31 T N -3.759 110.624 114.554 -0.286 0.000 3.044 31 T HA 0.312 4.842 4.350 0.301 0.000 0.255 31 T C 1.724 176.301 174.700 -0.204 0.000 1.073 31 T CA 1.118 63.028 62.100 -0.317 0.000 1.125 31 T CB 0.587 69.073 68.868 -0.637 0.000 0.908 31 T HN 0.242 nan 8.240 nan 0.000 0.480 32 G N 1.276 109.971 108.800 -0.175 0.000 2.195 32 G HA2 -0.129 4.011 3.960 0.301 0.000 0.224 32 G HA3 -0.129 4.011 3.960 0.301 0.000 0.224 32 G C -0.027 174.840 174.900 -0.055 0.000 0.990 32 G CA -0.080 44.970 45.100 -0.083 0.000 0.639 32 G HN 0.555 nan 8.290 nan 0.000 0.514 33 I N 1.707 122.227 120.570 -0.082 0.000 2.441 33 I HA 0.285 4.636 4.170 0.301 0.000 0.287 33 I C 0.826 177.007 176.117 0.108 0.000 1.049 33 I CA -0.415 60.904 61.300 0.032 0.000 1.381 33 I CB 0.892 38.965 38.000 0.121 0.000 1.409 33 I HN 0.101 nan 8.210 nan 0.000 0.523 34 K N 4.557 125.003 120.400 0.076 0.000 2.270 34 K HA 0.479 4.980 4.320 0.301 0.000 0.276 34 K C -0.737 175.895 176.600 0.054 0.000 1.023 34 K CA -0.409 55.918 56.287 0.067 0.000 0.955 34 K CB 1.252 33.774 32.500 0.037 0.000 0.975 34 K HN 0.301 nan 8.250 nan 0.000 0.471 35 V N 2.770 122.707 119.914 0.038 0.000 2.443 35 V HA 0.203 4.504 4.120 0.301 0.000 0.293 35 V C -0.664 175.417 176.094 -0.022 0.000 1.021 35 V CA -0.730 61.539 62.300 -0.052 0.000 0.848 35 V CB 1.958 33.703 31.823 -0.130 0.000 0.998 35 V HN 0.790 nan 8.190 nan 0.000 0.424 36 T N 4.643 119.182 114.554 -0.026 0.000 2.770 36 T HA 0.563 5.094 4.350 0.301 0.000 0.283 36 T C -0.326 174.401 174.700 0.045 0.000 0.988 36 T CA -0.369 61.744 62.100 0.021 0.000 0.957 36 T CB 1.580 70.468 68.868 0.033 0.000 0.930 36 T HN 0.309 nan 8.240 nan 0.000 0.443 37 V N 4.299 124.258 119.914 0.074 0.000 2.427 37 V HA 0.464 4.765 4.120 0.301 0.000 0.286 37 V C 0.036 176.204 176.094 0.123 0.000 1.034 37 V CA -0.693 61.676 62.300 0.116 0.000 0.893 37 V CB 1.448 33.343 31.823 0.120 0.000 0.982 37 V HN 0.857 nan 8.190 nan 0.000 0.452 38 E N 2.729 123.022 120.200 0.154 0.000 2.312 38 E HA 0.584 5.115 4.350 0.301 0.000 0.267 38 E C -1.237 175.303 176.600 -0.101 0.000 0.894 38 E CA -0.798 55.599 56.400 -0.005 0.000 0.773 38 E CB 2.207 31.920 29.700 0.021 0.000 1.241 38 E HN 1.006 nan 8.360 nan 0.000 0.432 39 H N -1.156 117.715 119.070 -0.333 0.000 2.511 39 H HA 0.310 5.047 4.556 0.301 0.000 0.228 39 H C -2.642 172.474 175.328 -0.354 0.000 1.424 39 H CA -2.041 53.796 56.048 -0.352 0.000 1.321 39 H CB -0.299 29.189 29.762 -0.457 0.000 1.720 39 H HN 0.200 nan 8.280 nan 0.000 0.512 40 P HA 0.034 nan 4.420 nan 0.000 0.269 40 P C -0.302 176.823 177.300 -0.292 0.000 1.215 40 P CA -0.143 62.666 63.100 -0.486 0.000 0.780 40 P CB 1.377 32.651 31.700 -0.710 0.000 0.898 41 D N 2.183 122.463 120.400 -0.201 0.000 2.399 41 D HA -0.012 4.809 4.640 0.301 0.000 0.241 41 D C 0.858 177.095 176.300 -0.104 0.000 1.133 41 D CA 0.200 54.137 54.000 -0.104 0.000 0.890 41 D CB 0.330 41.084 40.800 -0.077 0.000 1.201 41 D HN 0.318 nan 8.370 nan 0.000 0.432 42 K N 1.094 121.466 120.400 -0.046 0.000 3.012 42 K HA -0.212 4.288 4.320 0.301 0.000 0.259 42 K C 1.347 177.888 176.600 -0.099 0.000 0.989 42 K CA 0.171 56.426 56.287 -0.053 0.000 0.728 42 K CB -1.742 30.729 32.500 -0.048 0.000 1.260 42 K HN 0.461 nan 8.250 nan 0.000 0.480 43 L N -0.154 120.996 121.223 -0.121 0.000 2.187 43 L HA -0.141 4.380 4.340 0.301 0.000 0.213 43 L C 2.141 178.981 176.870 -0.050 0.000 1.100 43 L CA 2.228 56.983 54.840 -0.142 0.000 0.765 43 L CB -0.480 41.478 42.059 -0.167 0.000 0.904 43 L HN 0.279 nan 8.230 nan 0.000 0.437 44 E N -0.256 119.751 120.200 -0.321 0.000 2.418 44 E HA -0.180 4.351 4.350 0.301 0.000 0.197 44 E C 1.222 177.767 176.600 -0.092 0.000 1.026 44 E CA 0.989 57.118 56.400 -0.451 0.000 0.862 44 E CB -0.274 28.640 29.700 -1.311 0.000 0.799 44 E HN 0.692 nan 8.360 nan 0.000 0.518 45 E N 0.855 121.021 120.200 -0.058 0.000 2.251 45 E HA 0.059 4.590 4.350 0.301 0.000 0.194 45 E C 1.818 178.445 176.600 0.045 0.000 0.964 45 E CA 0.248 56.652 56.400 0.006 0.000 0.868 45 E CB 0.081 29.768 29.700 -0.022 0.000 0.828 45 E HN 0.185 nan 8.360 nan 0.000 0.481 46 K N 0.685 121.126 120.400 0.069 0.000 2.057 46 K HA -0.065 4.436 4.320 0.301 0.000 0.206 46 K C 2.064 178.768 176.600 0.174 0.000 1.050 46 K CA 0.463 56.821 56.287 0.119 0.000 0.935 46 K CB -0.605 31.976 32.500 0.135 0.000 0.715 46 K HN 0.086 nan 8.250 nan 0.000 0.439 47 F N 3.791 123.807 119.950 0.110 0.000 2.063 47 F HA -0.188 4.524 4.527 0.308 0.000 0.298 47 F C -0.843 174.805 175.800 -0.254 0.000 1.109 47 F CA 1.763 59.712 58.000 -0.085 0.000 1.212 47 F CB -1.105 37.745 39.000 -0.251 0.000 0.973 47 F HN 0.031 nan 8.300 nan 0.000 0.480 48 P HA -0.195 nan 4.420 nan 0.000 0.220 48 P C 1.238 178.403 177.300 -0.224 0.000 1.148 48 P CA 1.541 64.498 63.100 -0.239 0.000 0.803 48 P CB -0.075 31.634 31.700 0.016 0.000 0.782 49 Q N 0.390 120.101 119.800 -0.148 0.000 1.916 49 Q HA -0.118 4.403 4.340 0.301 0.000 0.203 49 Q C 2.352 178.250 176.000 -0.170 0.000 0.983 49 Q CA 2.146 57.880 55.803 -0.115 0.000 0.846 49 Q CB -1.310 27.398 28.738 -0.052 0.000 0.909 49 Q HN 0.148 nan 8.270 nan 0.000 0.427 50 V N -1.559 118.246 119.914 -0.182 0.000 2.407 50 V HA -0.149 4.152 4.120 0.301 0.000 0.248 50 V C 2.031 177.919 176.094 -0.344 0.000 1.055 50 V CA 1.891 64.065 62.300 -0.211 0.000 1.049 50 V CB -1.481 30.251 31.823 -0.152 0.000 0.662 50 V HN 0.364 nan 8.190 nan 0.000 0.455 51 A N 0.685 123.156 122.820 -0.581 0.000 2.019 51 A HA 0.098 4.599 4.320 0.301 0.000 0.219 51 A C 2.441 179.784 177.584 -0.402 0.000 1.164 51 A CA 2.104 53.733 52.037 -0.679 0.000 0.644 51 A CB -0.962 17.274 19.000 -1.274 0.000 0.805 51 A HN 1.043 nan 8.150 nan 0.000 0.449 52 A N -0.380 122.254 122.820 -0.311 0.000 2.067 52 A HA -0.005 4.496 4.320 0.301 0.000 0.219 52 A C 2.101 179.593 177.584 -0.153 0.000 1.158 52 A CA 1.969 53.889 52.037 -0.195 0.000 0.661 52 A CB -0.893 18.019 19.000 -0.146 0.000 0.801 52 A HN 0.769 nan 8.150 nan 0.000 0.452 53 T N -4.649 109.809 114.554 -0.160 0.000 3.163 53 T HA 0.430 4.961 4.350 0.301 0.000 0.252 53 T C 1.124 175.748 174.700 -0.127 0.000 1.056 53 T CA 0.884 62.911 62.100 -0.121 0.000 0.947 53 T CB -0.022 68.784 68.868 -0.102 0.000 1.016 53 T HN 1.626 nan 8.240 nan 0.000 0.554 54 G N 0.839 109.543 108.800 -0.161 0.000 2.160 54 G HA2 -0.163 3.977 3.960 0.301 0.000 0.244 54 G HA3 -0.163 3.977 3.960 0.301 0.000 0.244 54 G C -0.528 174.274 174.900 -0.164 0.000 1.022 54 G CA 0.062 45.071 45.100 -0.152 0.000 0.741 54 G HN 0.645 nan 8.290 nan 0.000 0.508 55 D N -1.397 118.878 120.400 -0.208 0.000 2.727 55 D HA 0.799 5.619 4.640 0.301 0.000 0.264 55 D C 0.753 176.866 176.300 -0.312 0.000 1.101 55 D CA 0.656 54.531 54.000 -0.207 0.000 1.122 55 D CB 1.270 41.978 40.800 -0.152 0.000 1.390 55 D HN 1.306 nan 8.370 nan 0.000 0.606 56 G N -0.331 108.283 108.800 -0.310 0.000 2.549 56 G HA2 0.008 4.149 3.960 0.301 0.000 0.404 56 G HA3 0.008 4.149 3.960 0.301 0.000 0.404 56 G C -2.764 171.815 174.900 -0.535 0.000 1.292 56 G CA -0.903 43.886 45.100 -0.518 0.000 0.935 56 G HN 0.470 nan 8.290 nan 0.000 0.512 57 P HA 0.365 nan 4.420 nan 0.000 0.276 57 P C -0.100 177.023 177.300 -0.295 0.000 1.244 57 P CA 0.125 62.855 63.100 -0.618 0.000 0.801 57 P CB 0.988 32.062 31.700 -1.043 0.000 1.006 58 D N 0.196 120.478 120.400 -0.196 0.000 2.194 58 D HA 0.064 4.885 4.640 0.301 0.000 0.204 58 D C 0.423 176.665 176.300 -0.097 0.000 0.964 58 D CA 1.218 55.142 54.000 -0.126 0.000 0.846 58 D CB -0.038 40.694 40.800 -0.113 0.000 0.962 58 D HN 0.330 nan 8.370 nan 0.000 0.490 59 I N 0.685 121.201 120.570 -0.089 0.000 2.582 59 I HA 0.360 4.711 4.170 0.301 0.000 0.292 59 I C -1.161 174.965 176.117 0.016 0.000 1.066 59 I CA -0.904 60.365 61.300 -0.052 0.000 1.053 59 I CB 2.990 40.985 38.000 -0.009 0.000 1.241 59 I HN -0.134 nan 8.210 nan 0.000 0.421 60 I N 5.149 125.687 120.570 -0.055 0.000 2.498 60 I HA 0.482 4.833 4.170 0.301 0.000 0.290 60 I C -1.592 174.664 176.117 0.232 0.000 1.032 60 I CA -0.463 60.888 61.300 0.084 0.000 1.073 60 I CB 1.519 39.324 38.000 -0.326 0.000 1.251 60 I HN 0.343 nan 8.210 nan 0.000 0.426 61 F N 8.030 128.197 119.950 0.362 0.000 2.411 61 F HA 0.548 5.251 4.527 0.292 0.000 0.352 61 F C -0.458 175.614 175.800 0.454 0.000 1.123 61 F CA -0.076 58.149 58.000 0.375 0.000 1.044 61 F CB 1.187 40.339 39.000 0.254 0.000 1.135 61 F HN 0.433 nan 8.300 nan 0.000 0.461 62 W N 2.115 123.530 121.300 0.191 0.000 3.057 62 W HA 0.563 5.418 4.660 0.325 0.000 0.328 62 W C -1.323 174.996 176.519 -0.333 0.000 1.232 62 W CA -1.416 55.920 57.345 -0.015 0.000 1.187 62 W CB 1.421 30.936 29.460 0.092 0.000 1.417 62 W HN 0.611 nan 8.180 nan 0.000 0.569 63 A N 1.964 124.477 122.820 -0.511 0.000 2.587 63 A HA -0.027 4.474 4.320 0.301 0.000 0.235 63 A C 1.113 178.470 177.584 -0.379 0.000 1.044 63 A CA 1.437 53.264 52.037 -0.349 0.000 0.754 63 A CB -0.184 18.608 19.000 -0.346 0.000 0.968 63 A HN 0.872 nan 8.150 nan 0.000 0.509 64 H N 1.290 120.142 119.070 -0.362 0.000 2.422 64 H HA -0.175 4.531 4.556 0.250 0.000 0.298 64 H C 1.193 176.404 175.328 -0.196 0.000 1.098 64 H CA 1.694 57.513 56.048 -0.382 0.000 1.315 64 H CB -0.122 29.541 29.762 -0.164 0.000 1.382 64 H HN 0.732 nan 8.280 nan 0.000 0.523 65 D N 0.189 120.079 120.400 -0.849 0.000 2.351 65 D HA -0.163 4.658 4.640 0.301 0.000 0.216 65 D C 1.984 178.148 176.300 -0.227 0.000 0.968 65 D CA 0.680 54.397 54.000 -0.471 0.000 0.899 65 D CB -0.232 40.296 40.800 -0.454 0.000 0.907 65 D HN 0.337 nan 8.370 nan 0.000 0.514 66 R N -0.567 119.802 120.500 -0.220 0.000 2.173 66 R HA 0.091 4.612 4.340 0.301 0.000 0.208 66 R C 1.696 177.732 176.300 -0.441 0.000 1.035 66 R CA 0.270 56.193 56.100 -0.296 0.000 1.004 66 R CB -0.548 29.606 30.300 -0.244 0.000 0.917 66 R HN 0.014 nan 8.270 nan 0.000 0.462 67 F N -0.196 119.518 119.950 -0.393 0.000 2.408 67 F HA 0.133 4.859 4.527 0.332 0.000 0.300 67 F C 2.108 177.730 175.800 -0.296 0.000 1.090 67 F CA 0.946 58.769 58.000 -0.295 0.000 1.427 67 F CB -1.140 37.843 39.000 -0.029 0.000 1.070 67 F HN 0.176 nan 8.300 nan 0.000 0.549 68 G N 0.059 108.795 108.800 -0.108 0.000 2.421 68 G HA2 -0.185 3.956 3.960 0.301 0.000 0.216 68 G HA3 -0.185 3.956 3.960 0.301 0.000 0.216 68 G C 2.086 176.736 174.900 -0.417 0.000 1.171 68 G CA 0.833 45.758 45.100 -0.290 0.000 0.775 68 G HN 0.461 nan 8.290 nan 0.000 0.543 69 G N -0.322 108.333 108.800 -0.240 0.000 2.408 69 G HA2 -0.149 3.992 3.960 0.301 0.000 0.217 69 G HA3 -0.149 3.992 3.960 0.301 0.000 0.217 69 G C 1.640 176.545 174.900 0.008 0.000 1.150 69 G CA 0.944 45.973 45.100 -0.119 0.000 0.776 69 G HN 0.369 nan 8.290 nan 0.000 0.542 70 Y N 1.272 121.535 120.300 -0.062 0.000 2.181 70 Y HA 0.071 4.806 4.550 0.308 0.000 0.288 70 Y C 3.097 178.931 175.900 -0.110 0.000 1.146 70 Y CA 0.073 58.157 58.100 -0.025 0.000 1.164 70 Y CB -1.179 37.284 38.460 0.006 0.000 0.982 70 Y HN 0.265 nan 8.280 nan 0.000 0.515 71 A N -0.165 122.597 122.820 -0.098 0.000 1.933 71 A HA -0.246 4.254 4.320 0.301 0.000 0.218 71 A C 2.292 179.778 177.584 -0.162 0.000 1.175 71 A CA 1.664 53.572 52.037 -0.214 0.000 0.628 71 A CB -0.836 17.861 19.000 -0.506 0.000 0.814 71 A HN 0.518 nan 8.150 nan 0.000 0.444 72 Q N -0.282 119.361 119.800 -0.261 0.000 2.135 72 Q HA -0.131 4.390 4.340 0.301 0.000 0.204 72 Q C 1.504 177.544 176.000 0.067 0.000 0.981 72 Q CA 1.704 57.532 55.803 0.042 0.000 0.856 72 Q CB -0.105 28.665 28.738 0.054 0.000 0.902 72 Q HN 0.558 nan 8.270 nan 0.000 0.425 73 S N -0.968 114.754 115.700 0.037 0.000 2.631 73 S HA 0.174 4.825 4.470 0.301 0.000 0.217 73 S C 0.715 175.325 174.600 0.017 0.000 0.958 73 S CA 0.509 58.728 58.200 0.032 0.000 0.920 73 S CB 0.536 63.754 63.200 0.029 0.000 0.776 73 S HN 0.689 nan 8.310 nan 0.000 0.517 74 G N 1.526 110.342 108.800 0.028 0.000 2.198 74 G HA2 -0.244 3.897 3.960 0.301 0.000 0.260 74 G HA3 -0.244 3.897 3.960 0.301 0.000 0.260 74 G C 0.529 175.425 174.900 -0.008 0.000 1.025 74 G CA 0.391 45.502 45.100 0.018 0.000 0.769 74 G HN 0.537 nan 8.290 nan 0.000 0.507 75 L N -1.304 119.919 121.223 -0.000 0.000 2.418 75 L HA 0.335 4.855 4.340 0.301 0.000 0.218 75 L C 1.332 178.213 176.870 0.017 0.000 1.125 75 L CA 0.497 55.323 54.840 -0.023 0.000 0.835 75 L CB -0.081 41.971 42.059 -0.012 0.000 0.953 75 L HN 0.234 nan 8.230 nan 0.000 0.454 76 L N 0.049 121.277 121.223 0.008 0.000 2.329 76 L HA 0.604 5.125 4.340 0.301 0.000 0.279 76 L C 0.186 177.047 176.870 -0.016 0.000 1.014 76 L CA -0.594 54.227 54.840 -0.030 0.000 0.814 76 L CB 1.774 43.773 42.059 -0.099 0.000 1.257 76 L HN -0.103 nan 8.230 nan 0.000 0.424 77 A N 2.130 124.939 122.820 -0.019 0.000 2.322 77 A HA 0.259 4.760 4.320 0.301 0.000 0.269 77 A C -0.063 177.523 177.584 0.003 0.000 1.094 77 A CA -0.342 51.692 52.037 -0.005 0.000 0.807 77 A CB 0.514 19.511 19.000 -0.004 0.000 1.047 77 A HN 0.783 nan 8.150 nan 0.000 0.487 78 E N 1.420 121.626 120.200 0.009 0.000 2.257 78 E HA 0.350 4.881 4.350 0.301 0.000 0.278 78 E C -0.156 176.439 176.600 -0.008 0.000 1.049 78 E CA -0.307 56.097 56.400 0.007 0.000 0.876 78 E CB 0.264 29.970 29.700 0.010 0.000 1.035 78 E HN 0.548 nan 8.360 nan 0.000 0.419 79 I N 1.512 122.060 120.570 -0.037 0.000 2.834 79 I HA 0.336 4.687 4.170 0.301 0.000 0.305 79 I C 0.373 176.442 176.117 -0.081 0.000 1.008 79 I CA -0.595 60.665 61.300 -0.066 0.000 1.273 79 I CB 1.588 39.453 38.000 -0.225 0.000 1.432 79 I HN 0.400 nan 8.210 nan 0.000 0.557 80 T N 0.063 114.585 114.554 -0.054 0.000 3.483 80 T HA 0.412 4.942 4.350 0.301 0.000 0.258 80 T C -2.220 172.444 174.700 -0.061 0.000 1.013 80 T CA -1.134 60.933 62.100 -0.056 0.000 1.078 80 T CB -0.591 68.264 68.868 -0.021 0.000 1.111 80 T HN 0.595 nan 8.240 nan 0.000 0.538 81 P HA 0.227 nan 4.420 nan 0.000 0.271 81 P C -0.298 176.971 177.300 -0.052 0.000 1.216 81 P CA -0.023 63.036 63.100 -0.067 0.000 0.771 81 P CB 0.881 32.566 31.700 -0.025 0.000 0.864 82 D N 1.790 122.204 120.400 0.023 0.000 2.384 82 D HA 0.015 4.836 4.640 0.301 0.000 0.244 82 D C 1.205 177.514 176.300 0.014 0.000 1.251 82 D CA -0.480 53.528 54.000 0.014 0.000 0.961 82 D CB 0.780 41.604 40.800 0.041 0.000 1.116 82 D HN 0.303 nan 8.370 nan 0.000 0.484 83 K N -0.160 120.230 120.400 -0.018 0.000 2.103 83 K HA -0.211 4.290 4.320 0.301 0.000 0.207 83 K C 1.837 178.446 176.600 0.013 0.000 1.048 83 K CA 1.354 57.620 56.287 -0.035 0.000 0.930 83 K CB -0.445 32.036 32.500 -0.031 0.000 0.716 83 K HN 0.512 nan 8.250 nan 0.000 0.444 84 A N 0.418 123.271 122.820 0.055 0.000 1.969 84 A HA -0.136 4.365 4.320 0.301 0.000 0.218 84 A C 1.910 179.563 177.584 0.115 0.000 1.169 84 A CA 1.077 53.157 52.037 0.071 0.000 0.635 84 A CB -0.616 18.429 19.000 0.074 0.000 0.810 84 A HN 0.519 nan 8.150 nan 0.000 0.445 85 F N 0.634 120.615 119.950 0.051 0.000 2.293 85 F HA -0.086 4.620 4.527 0.298 0.000 0.297 85 F C 2.395 178.317 175.800 0.205 0.000 1.089 85 F CA 1.671 59.745 58.000 0.124 0.000 1.377 85 F CB -0.168 38.925 39.000 0.155 0.000 1.051 85 F HN 0.284 nan 8.300 nan 0.000 0.511 86 Q N -0.341 119.583 119.800 0.207 0.000 2.167 86 Q HA -0.202 4.318 4.340 0.301 0.000 0.202 86 Q C 1.490 177.628 176.000 0.231 0.000 0.970 86 Q CA 1.370 57.257 55.803 0.141 0.000 0.855 86 Q CB -0.346 28.119 28.738 -0.454 0.000 0.911 86 Q HN 0.456 nan 8.270 nan 0.000 0.438 87 D N 0.700 121.141 120.400 0.068 0.000 2.350 87 D HA -0.077 4.744 4.640 0.301 0.000 0.216 87 D C 1.194 177.478 176.300 -0.026 0.000 0.968 87 D CA 0.751 54.773 54.000 0.036 0.000 0.894 87 D CB 0.241 41.046 40.800 0.008 0.000 0.909 87 D HN 0.224 nan 8.370 nan 0.000 0.520 88 K N -0.309 120.035 120.400 -0.093 0.000 2.365 88 K HA 0.102 4.602 4.320 0.301 0.000 0.197 88 K C 0.774 177.251 176.600 -0.206 0.000 1.042 88 K CA 0.325 56.498 56.287 -0.191 0.000 0.987 88 K CB 0.693 32.990 32.500 -0.338 0.000 0.779 88 K HN 0.098 nan 8.250 nan 0.000 0.484 89 L N 0.598 121.752 121.223 -0.114 0.000 2.330 89 L HA 0.336 4.856 4.340 0.301 0.000 0.271 89 L C -0.250 176.545 176.870 -0.125 0.000 1.013 89 L CA -1.347 53.392 54.840 -0.168 0.000 0.816 89 L CB 0.633 42.519 42.059 -0.288 0.000 1.287 89 L HN -0.059 nan 8.230 nan 0.000 0.435 90 Y N 1.575 121.840 120.300 -0.059 0.000 2.717 90 Y HA -0.034 4.702 4.550 0.311 0.000 0.330 90 Y C -1.367 174.557 175.900 0.039 0.000 1.217 90 Y CA -0.788 57.343 58.100 0.053 0.000 1.506 90 Y CB -0.106 38.447 38.460 0.156 0.000 1.268 90 Y HN 0.457 nan 8.280 nan 0.000 0.561 91 P HA -0.278 nan 4.420 nan 0.000 0.216 91 P C 1.440 178.935 177.300 0.325 0.000 1.157 91 P CA 1.848 65.167 63.100 0.365 0.000 0.880 91 P CB -0.146 31.735 31.700 0.302 0.000 0.791 92 F N -0.126 119.930 119.950 0.177 0.000 2.408 92 F HA -0.120 4.566 4.527 0.265 0.000 0.300 92 F C 1.724 177.557 175.800 0.054 0.000 1.090 92 F CA 1.548 59.619 58.000 0.117 0.000 1.427 92 F CB -2.262 36.787 39.000 0.082 0.000 1.070 92 F HN -0.076 nan 8.300 nan 0.000 0.549 93 T N -3.657 110.434 114.554 -0.771 0.000 2.951 93 T HA -0.171 4.360 4.350 0.301 0.000 0.268 93 T C 1.491 175.946 174.700 -0.408 0.000 1.073 93 T CA 0.938 62.578 62.100 -0.768 0.000 1.134 93 T CB -1.170 67.203 68.868 -0.825 0.000 0.884 93 T HN 0.566 nan 8.240 nan 0.000 0.479 94 W N 1.929 123.162 121.300 -0.111 0.000 2.519 94 W HA 0.136 4.986 4.660 0.317 0.000 0.266 94 W C 1.832 178.342 176.519 -0.015 0.000 1.253 94 W CA -0.025 57.299 57.345 -0.034 0.000 1.274 94 W CB -0.032 29.434 29.460 0.009 0.000 1.114 94 W HN 0.238 nan 8.180 nan 0.000 0.596 95 D N -0.059 120.445 120.400 0.172 0.000 2.269 95 D HA -0.062 4.758 4.640 0.301 0.000 0.208 95 D C 2.108 178.381 176.300 -0.044 0.000 0.963 95 D CA 1.221 55.289 54.000 0.113 0.000 0.864 95 D CB -0.267 40.598 40.800 0.109 0.000 0.936 95 D HN 0.163 nan 8.370 nan 0.000 0.505 96 A N 0.586 123.322 122.820 -0.141 0.000 2.169 96 A HA -0.004 4.497 4.320 0.301 0.000 0.212 96 A C 1.866 179.380 177.584 -0.117 0.000 1.153 96 A CA 0.527 52.355 52.037 -0.348 0.000 0.756 96 A CB 0.007 18.561 19.000 -0.743 0.000 0.813 96 A HN 0.190 nan 8.150 nan 0.000 0.471 97 V N -1.627 118.312 119.914 0.042 0.000 3.121 97 V HA 0.344 4.645 4.120 0.301 0.000 0.344 97 V C 0.173 176.402 176.094 0.225 0.000 1.390 97 V CA -0.400 62.003 62.300 0.173 0.000 1.177 97 V CB -1.322 30.610 31.823 0.181 0.000 1.163 97 V HN 0.566 nan 8.190 nan 0.000 0.484 98 R N -0.547 120.086 120.500 0.221 0.000 2.562 98 R HA 0.707 5.228 4.340 0.301 0.000 0.298 98 R C -1.608 174.875 176.300 0.304 0.000 0.961 98 R CA -0.802 55.437 56.100 0.230 0.000 0.881 98 R CB 1.693 32.105 30.300 0.186 0.000 1.159 98 R HN 0.216 nan 8.270 nan 0.000 0.450 99 Y N 2.479 122.858 120.300 0.131 0.000 2.326 99 Y HA 0.267 4.996 4.550 0.298 0.000 0.329 99 Y C -0.488 175.470 175.900 0.096 0.000 0.973 99 Y CA -1.121 57.056 58.100 0.130 0.000 1.162 99 Y CB 1.357 39.892 38.460 0.125 0.000 1.147 99 Y HN 1.006 nan 8.280 nan 0.000 0.456 100 N N 4.109 122.659 118.700 -0.250 0.000 2.735 100 N HA -0.268 4.653 4.740 0.301 0.000 0.248 100 N C 0.898 176.381 175.510 -0.046 0.000 1.083 100 N CA 0.624 53.564 53.050 -0.185 0.000 0.703 100 N CB -0.965 37.400 38.487 -0.204 0.000 1.005 100 N HN 1.209 nan 8.380 nan 0.000 0.550 101 G N -0.616 108.182 108.800 -0.003 0.000 2.299 101 G HA2 -0.356 3.784 3.960 0.301 0.000 0.237 101 G HA3 -0.356 3.784 3.960 0.301 0.000 0.237 101 G C 0.058 174.979 174.900 0.035 0.000 1.027 101 G CA 0.743 45.849 45.100 0.009 0.000 0.619 101 G HN 0.413 nan 8.290 nan 0.000 0.513 102 K N 0.335 120.772 120.400 0.062 0.000 2.174 102 K HA 0.579 5.079 4.320 0.301 0.000 0.275 102 K C -0.247 176.410 176.600 0.094 0.000 1.015 102 K CA -0.847 55.479 56.287 0.065 0.000 0.933 102 K CB 1.403 33.947 32.500 0.072 0.000 1.025 102 K HN 0.048 nan 8.250 nan 0.000 0.463 103 L N 4.009 125.264 121.223 0.053 0.000 2.369 103 L HA 0.077 4.597 4.340 0.301 0.000 0.279 103 L C 0.413 177.316 176.870 0.056 0.000 1.108 103 L CA 0.369 55.246 54.840 0.061 0.000 0.852 103 L CB 0.476 42.524 42.059 -0.018 0.000 1.169 103 L HN 0.585 nan 8.230 nan 0.000 0.452 104 I N 1.210 121.844 120.570 0.106 0.000 3.833 104 I HA 0.819 5.170 4.170 0.301 0.000 0.328 104 I C 0.166 176.335 176.117 0.087 0.000 1.554 104 I CA -0.434 60.915 61.300 0.081 0.000 1.116 104 I CB -0.022 38.041 38.000 0.105 0.000 1.182 104 I HN 0.415 nan 8.210 nan 0.000 0.459 105 A N -0.296 122.585 122.820 0.103 0.000 2.550 105 A HA 0.654 5.155 4.320 0.301 0.000 0.295 105 A C -2.093 175.569 177.584 0.129 0.000 1.001 105 A CA -0.630 51.514 52.037 0.180 0.000 0.660 105 A CB 0.207 19.477 19.000 0.450 0.000 1.308 105 A HN 0.105 nan 8.150 nan 0.000 0.426 106 Y N 0.495 120.896 120.300 0.169 0.000 2.326 106 Y HA 0.507 5.235 4.550 0.297 0.000 0.337 106 Y C -2.241 173.654 175.900 -0.008 0.000 1.023 106 Y CA -1.923 56.256 58.100 0.133 0.000 1.143 106 Y CB 1.274 39.825 38.460 0.151 0.000 1.183 106 Y HN 0.388 nan 8.280 nan 0.000 0.485 107 P HA 0.082 nan 4.420 nan 0.000 0.271 107 P C -0.117 177.161 177.300 -0.037 0.000 1.216 107 P CA 0.231 63.236 63.100 -0.158 0.000 0.776 107 P CB 1.035 32.457 31.700 -0.464 0.000 0.881 108 I N 1.017 121.599 120.570 0.021 0.000 3.534 108 I HA 0.334 4.684 4.170 0.301 0.000 0.251 108 I C 0.906 177.063 176.117 0.067 0.000 1.136 108 I CA 0.410 61.769 61.300 0.098 0.000 1.475 108 I CB -1.056 37.076 38.000 0.219 0.000 1.526 108 I HN 0.259 nan 8.210 nan 0.000 0.454 109 A N 0.834 123.683 122.820 0.048 0.000 2.479 109 A HA 0.778 5.279 4.320 0.301 0.000 0.296 109 A C -1.129 176.462 177.584 0.011 0.000 1.121 109 A CA -0.378 51.682 52.037 0.039 0.000 0.743 109 A CB 2.054 21.085 19.000 0.051 0.000 1.323 109 A HN -0.098 nan 8.150 nan 0.000 0.415 110 V N 0.612 120.541 119.914 0.025 0.000 2.656 110 V HA 0.633 4.934 4.120 0.301 0.000 0.307 110 V C -0.360 175.777 176.094 0.072 0.000 1.051 110 V CA -0.432 61.901 62.300 0.054 0.000 0.893 110 V CB 1.581 33.454 31.823 0.084 0.000 0.999 110 V HN 0.972 nan 8.190 nan 0.000 0.426 111 E N 2.294 122.560 120.200 0.109 0.000 2.272 111 E HA 0.838 5.369 4.350 0.301 0.000 0.269 111 E C -1.021 175.693 176.600 0.190 0.000 0.877 111 E CA -0.470 56.002 56.400 0.120 0.000 0.755 111 E CB 2.303 32.082 29.700 0.132 0.000 1.192 111 E HN 1.008 nan 8.360 nan 0.000 0.422 112 A N 3.403 126.317 122.820 0.157 0.000 2.601 112 A HA 0.454 4.955 4.320 0.301 0.000 0.291 112 A C -1.545 176.087 177.584 0.080 0.000 1.075 112 A CA -0.771 51.371 52.037 0.175 0.000 0.671 112 A CB 0.728 19.807 19.000 0.130 0.000 1.277 112 A HN 0.582 nan 8.150 nan 0.000 0.417 113 L N 1.191 122.449 121.223 0.059 0.000 2.439 113 L HA 0.498 5.019 4.340 0.301 0.000 0.269 113 L C 0.615 177.468 176.870 -0.029 0.000 1.179 113 L CA 0.112 54.936 54.840 -0.028 0.000 0.828 113 L CB 1.191 43.207 42.059 -0.071 0.000 1.106 113 L HN 0.716 nan 8.230 nan 0.000 0.467 114 S N 1.715 117.395 115.700 -0.033 0.000 2.704 114 S HA 0.529 5.180 4.470 0.301 0.000 0.296 114 S C -1.214 173.359 174.600 -0.045 0.000 1.138 114 S CA -0.620 57.573 58.200 -0.012 0.000 0.875 114 S CB 2.002 65.235 63.200 0.054 0.000 1.151 114 S HN 0.373 nan 8.310 nan 0.000 0.500 115 L N 2.729 123.923 121.223 -0.050 0.000 2.276 115 L HA 0.586 5.107 4.340 0.301 0.000 0.286 115 L C -1.392 175.468 176.870 -0.016 0.000 1.061 115 L CA -0.185 54.609 54.840 -0.078 0.000 0.807 115 L CB 0.075 42.070 42.059 -0.108 0.000 1.177 115 L HN 0.634 nan 8.230 nan 0.000 0.429 116 I N 6.838 127.353 120.570 -0.093 0.000 2.406 116 I HA 0.339 4.690 4.170 0.301 0.000 0.290 116 I C -0.933 175.144 176.117 -0.067 0.000 0.999 116 I CA -0.753 60.458 61.300 -0.148 0.000 1.124 116 I CB 1.634 39.388 38.000 -0.410 0.000 1.289 116 I HN 0.571 nan 8.210 nan 0.000 0.441 117 Y N 4.384 124.716 120.300 0.054 0.000 2.576 117 Y HA 0.520 5.249 4.550 0.298 0.000 0.346 117 Y C -0.709 175.428 175.900 0.395 0.000 1.018 117 Y CA -1.434 56.807 58.100 0.236 0.000 1.050 117 Y CB 0.967 39.477 38.460 0.085 0.000 1.280 117 Y HN 0.447 nan 8.280 nan 0.000 0.474 118 N N 2.718 121.668 118.700 0.417 0.000 2.437 118 N HA 0.130 5.050 4.740 0.301 0.000 0.243 118 N C 0.135 175.744 175.510 0.164 0.000 1.041 118 N CA -0.050 53.080 53.050 0.133 0.000 0.940 118 N CB 0.973 39.423 38.487 -0.061 0.000 1.133 118 N HN 0.906 nan 8.380 nan 0.000 0.506 119 K N 1.992 122.422 120.400 0.050 0.000 2.152 119 K HA -0.138 4.363 4.320 0.301 0.000 0.206 119 K C 0.499 177.149 176.600 0.083 0.000 1.048 119 K CA 1.240 57.602 56.287 0.125 0.000 0.933 119 K CB 0.288 32.793 32.500 0.007 0.000 0.721 119 K HN 0.510 nan 8.250 nan 0.000 0.447 120 D N 0.844 121.260 120.400 0.028 0.000 2.097 120 D HA -0.124 4.696 4.640 0.301 0.000 0.197 120 D C 1.698 178.009 176.300 0.018 0.000 0.984 120 D CA 1.167 55.173 54.000 0.010 0.000 0.826 120 D CB -0.033 40.756 40.800 -0.018 0.000 0.973 120 D HN 0.176 nan 8.370 nan 0.000 0.460 121 L N -1.802 119.436 121.223 0.024 0.000 2.554 121 L HA 0.312 4.833 4.340 0.301 0.000 0.225 121 L C 0.404 177.300 176.870 0.044 0.000 1.104 121 L CA 0.315 55.169 54.840 0.023 0.000 0.866 121 L CB -0.172 41.892 42.059 0.008 0.000 1.047 121 L HN -0.159 nan 8.230 nan 0.000 0.468 122 L N 0.522 121.796 121.223 0.086 0.000 2.470 122 L HA 0.514 5.034 4.340 0.301 0.000 0.256 122 L C -2.049 174.887 176.870 0.110 0.000 1.357 122 L CA -1.178 53.711 54.840 0.082 0.000 0.902 122 L CB 1.265 43.385 42.059 0.102 0.000 1.121 122 L HN -0.173 nan 8.230 nan 0.000 0.507 123 P HA -0.026 nan 4.420 nan 0.000 0.218 123 P C -0.443 176.850 177.300 -0.012 0.000 1.149 123 P CA 1.203 64.343 63.100 0.067 0.000 0.817 123 P CB 0.212 31.928 31.700 0.026 0.000 0.785 124 N N -0.179 118.467 118.700 -0.090 0.000 2.626 124 N HA 0.253 5.174 4.740 0.301 0.000 0.249 124 N C -2.749 172.604 175.510 -0.262 0.000 1.021 124 N CA -1.284 51.665 53.050 -0.169 0.000 0.886 124 N CB 1.124 39.549 38.487 -0.103 0.000 1.149 124 N HN 0.030 nan 8.380 nan 0.000 0.517 125 P HA 0.120 nan 4.420 nan 0.000 0.267 125 P C -2.287 174.835 177.300 -0.297 0.000 1.200 125 P CA -0.627 62.169 63.100 -0.506 0.000 0.772 125 P CB 0.004 31.183 31.700 -0.869 0.000 0.855 126 P HA 0.076 nan 4.420 nan 0.000 0.271 126 P C 0.098 177.284 177.300 -0.189 0.000 1.218 126 P CA -0.077 62.916 63.100 -0.178 0.000 0.780 126 P CB 1.017 32.622 31.700 -0.158 0.000 0.901 127 K N 0.307 120.622 120.400 -0.141 0.000 2.314 127 K HA 0.081 4.581 4.320 0.301 0.000 0.198 127 K C 1.153 177.685 176.600 -0.114 0.000 1.045 127 K CA 0.919 57.131 56.287 -0.125 0.000 0.988 127 K CB -0.215 32.231 32.500 -0.090 0.000 0.783 127 K HN 0.671 nan 8.250 nan 0.000 0.484 128 T N -4.132 110.363 114.554 -0.099 0.000 2.907 128 T HA 0.307 4.838 4.350 0.301 0.000 0.292 128 T C 0.451 175.125 174.700 -0.044 0.000 1.043 128 T CA -0.882 61.192 62.100 -0.045 0.000 1.003 128 T CB 1.104 69.976 68.868 0.007 0.000 1.084 128 T HN 0.117 nan 8.240 nan 0.000 0.483 129 W N 0.739 122.006 121.300 -0.055 0.000 2.388 129 W HA 0.088 4.922 4.660 0.292 0.000 0.294 129 W C 2.184 178.717 176.519 0.023 0.000 1.212 129 W CA 0.944 58.244 57.345 -0.074 0.000 1.271 129 W CB -0.198 29.074 29.460 -0.313 0.000 1.126 129 W HN 0.827 nan 8.180 nan 0.000 0.535 130 E N 0.223 120.549 120.200 0.211 0.000 2.160 130 E HA -0.225 4.306 4.350 0.301 0.000 0.195 130 E C 1.612 178.358 176.600 0.244 0.000 0.991 130 E CA 1.581 58.152 56.400 0.284 0.000 0.810 130 E CB -0.357 29.442 29.700 0.166 0.000 0.742 130 E HN 0.372 nan 8.360 nan 0.000 0.466 131 E N -0.038 120.242 120.200 0.133 0.000 2.274 131 E HA -0.097 4.434 4.350 0.301 0.000 0.194 131 E C 1.865 178.495 176.600 0.050 0.000 0.996 131 E CA 0.416 56.855 56.400 0.065 0.000 0.840 131 E CB -0.047 29.656 29.700 0.006 0.000 0.772 131 E HN 0.321 nan 8.360 nan 0.000 0.491 132 I N 1.148 121.769 120.570 0.085 0.000 2.208 132 I HA -0.216 4.135 4.170 0.301 0.000 0.245 132 I C -0.775 175.296 176.117 -0.076 0.000 1.097 132 I CA 1.083 62.401 61.300 0.031 0.000 1.363 132 I CB -1.372 36.688 38.000 0.101 0.000 1.051 132 I HN 0.071 nan 8.210 nan 0.000 0.413 133 P HA -0.207 nan 4.420 nan 0.000 0.216 133 P C 1.509 178.678 177.300 -0.219 0.000 1.153 133 P CA 2.012 64.847 63.100 -0.442 0.000 0.858 133 P CB -0.002 31.569 31.700 -0.215 0.000 0.789 134 A N -1.005 121.780 122.820 -0.059 0.000 1.929 134 A HA -0.138 4.363 4.320 0.301 0.000 0.216 134 A C 2.118 179.697 177.584 -0.009 0.000 1.176 134 A CA 1.221 53.253 52.037 -0.008 0.000 0.628 134 A CB -1.606 17.402 19.000 0.013 0.000 0.816 134 A HN 0.154 nan 8.150 nan 0.000 0.444 135 L N 0.351 121.561 121.223 -0.021 0.000 2.083 135 L HA -0.164 4.357 4.340 0.301 0.000 0.209 135 L C 1.893 178.763 176.870 0.000 0.000 1.083 135 L CA 2.737 57.570 54.840 -0.012 0.000 0.752 135 L CB -0.606 41.440 42.059 -0.021 0.000 0.899 135 L HN 0.466 nan 8.230 nan 0.000 0.433 136 D N -0.614 119.778 120.400 -0.014 0.000 2.144 136 D HA -0.260 4.561 4.640 0.301 0.000 0.199 136 D C 2.250 178.593 176.300 0.071 0.000 0.984 136 D CA 1.418 55.439 54.000 0.035 0.000 0.834 136 D CB -0.058 40.764 40.800 0.037 0.000 0.955 136 D HN 0.343 nan 8.370 nan 0.000 0.465 137 K N 0.077 120.518 120.400 0.068 0.000 2.057 137 K HA -0.160 4.341 4.320 0.301 0.000 0.207 137 K C 1.961 178.589 176.600 0.048 0.000 1.049 137 K CA 1.300 57.634 56.287 0.078 0.000 0.931 137 K CB 0.020 32.568 32.500 0.079 0.000 0.714 137 K HN 0.222 nan 8.250 nan 0.000 0.440 138 E N 0.485 120.705 120.200 0.032 0.000 2.072 138 E HA -0.157 4.374 4.350 0.301 0.000 0.191 138 E C 2.066 178.680 176.600 0.023 0.000 0.985 138 E CA 1.005 57.419 56.400 0.023 0.000 0.801 138 E CB -0.008 29.700 29.700 0.014 0.000 0.750 138 E HN 0.285 nan 8.360 nan 0.000 0.452 139 L N 0.894 122.133 121.223 0.026 0.000 2.156 139 L HA -0.127 4.393 4.340 0.301 0.000 0.208 139 L C 2.292 179.179 176.870 0.029 0.000 1.095 139 L CA 0.709 55.564 54.840 0.026 0.000 0.770 139 L CB -0.230 41.848 42.059 0.031 0.000 0.914 139 L HN -0.002 nan 8.230 nan 0.000 0.439 140 K N 0.419 120.842 120.400 0.039 0.000 2.211 140 K HA -0.056 4.445 4.320 0.301 0.000 0.203 140 K C 2.044 178.658 176.600 0.025 0.000 1.050 140 K CA 1.206 57.515 56.287 0.036 0.000 0.945 140 K CB -0.288 32.242 32.500 0.049 0.000 0.732 140 K HN 0.245 nan 8.250 nan 0.000 0.451 141 A N 2.108 124.941 122.820 0.023 0.000 2.178 141 A HA -0.156 4.345 4.320 0.301 0.000 0.218 141 A C 1.640 179.231 177.584 0.012 0.000 1.157 141 A CA 1.393 53.440 52.037 0.016 0.000 0.689 141 A CB -0.289 18.720 19.000 0.015 0.000 0.787 141 A HN 0.437 nan 8.150 nan 0.000 0.465 142 K N -2.282 118.125 120.400 0.012 0.000 2.469 142 K HA 0.401 4.902 4.320 0.301 0.000 0.204 142 K C 0.632 177.236 176.600 0.007 0.000 1.047 142 K CA 0.342 56.634 56.287 0.007 0.000 1.072 142 K CB -0.290 32.214 32.500 0.006 0.000 0.863 142 K HN 0.762 nan 8.250 nan 0.000 0.530 143 G N 1.951 110.757 108.800 0.010 0.000 2.225 143 G HA2 -0.215 3.926 3.960 0.301 0.000 0.264 143 G HA3 -0.215 3.926 3.960 0.301 0.000 0.264 143 G C -0.635 174.272 174.900 0.011 0.000 1.060 143 G CA 0.127 45.233 45.100 0.010 0.000 0.833 143 G HN 0.270 nan 8.290 nan 0.000 0.498 144 K N -0.351 120.060 120.400 0.017 0.000 2.444 144 K HA 0.787 5.287 4.320 0.301 0.000 0.252 144 K C 0.171 176.793 176.600 0.037 0.000 0.993 144 K CA -0.121 56.178 56.287 0.020 0.000 0.847 144 K CB 1.999 34.508 32.500 0.014 0.000 1.340 144 K HN 0.643 nan 8.250 nan 0.000 0.446 145 S N -1.137 114.591 115.700 0.048 0.000 2.607 145 S HA 0.630 5.281 4.470 0.301 0.000 0.303 145 S C 0.702 175.350 174.600 0.080 0.000 1.086 145 S CA -0.303 57.939 58.200 0.070 0.000 0.995 145 S CB 1.889 65.135 63.200 0.077 0.000 1.084 145 S HN 0.575 nan 8.310 nan 0.000 0.507 146 A N 0.898 123.770 122.820 0.087 0.000 1.874 146 A HA 0.457 4.957 4.320 0.301 0.000 0.214 146 A C 0.532 178.181 177.584 0.110 0.000 1.189 146 A CA 0.899 52.984 52.037 0.079 0.000 0.615 146 A CB -0.596 18.432 19.000 0.046 0.000 0.830 146 A HN 1.052 nan 8.150 nan 0.000 0.443 147 L N -1.357 119.950 121.223 0.140 0.000 2.472 147 L HA 0.724 5.245 4.340 0.301 0.000 0.260 147 L C -1.384 175.622 176.870 0.226 0.000 0.963 147 L CA -0.254 54.700 54.840 0.190 0.000 0.829 147 L CB 1.897 44.076 42.059 0.201 0.000 1.348 147 L HN 0.298 nan 8.230 nan 0.000 0.408 148 M N 5.890 125.644 119.600 0.257 0.000 2.238 148 M HA 0.533 5.194 4.480 0.301 0.000 0.278 148 M C -1.608 174.862 176.300 0.282 0.000 1.040 148 M CA -0.328 55.093 55.300 0.202 0.000 0.969 148 M CB 1.940 34.616 32.600 0.127 0.000 1.694 148 M HN 0.619 nan 8.290 nan 0.000 0.472 149 F N 0.375 120.359 119.950 0.057 0.000 2.711 149 F HA 0.613 5.321 4.527 0.302 0.000 0.313 149 F C -0.747 175.048 175.800 -0.008 0.000 1.141 149 F CA -1.251 56.769 58.000 0.034 0.000 0.941 149 F CB 0.883 39.968 39.000 0.141 0.000 1.349 149 F HN 0.449 nan 8.300 nan 0.000 0.464 150 N N 1.635 120.322 118.700 -0.021 0.000 2.434 150 N HA 0.150 5.071 4.740 0.301 0.000 0.268 150 N C -0.008 175.421 175.510 -0.135 0.000 1.256 150 N CA 0.120 53.036 53.050 -0.223 0.000 0.914 150 N CB 0.403 38.510 38.487 -0.634 0.000 1.088 150 N HN 0.785 nan 8.380 nan 0.000 0.478 151 L N 2.291 123.394 121.223 -0.200 0.000 2.728 151 L HA 0.166 4.686 4.340 0.301 0.000 0.238 151 L C 1.294 178.151 176.870 -0.022 0.000 1.143 151 L CA -0.058 54.697 54.840 -0.141 0.000 0.937 151 L CB 0.160 42.078 42.059 -0.234 0.000 1.225 151 L HN 0.430 nan 8.230 nan 0.000 0.507 152 Q N -0.201 119.593 119.800 -0.009 0.000 2.373 152 Q HA 0.171 4.691 4.340 0.301 0.000 0.210 152 Q C 0.276 176.318 176.000 0.070 0.000 0.913 152 Q CA 0.622 56.433 55.803 0.012 0.000 0.911 152 Q CB 0.758 29.488 28.738 -0.014 0.000 1.040 152 Q HN 0.286 nan 8.270 nan 0.000 0.521 153 E N 1.705 121.997 120.200 0.153 0.000 2.151 153 E HA 0.171 4.701 4.350 0.301 0.000 0.275 153 E C -1.786 175.072 176.600 0.430 0.000 0.936 153 E CA -2.094 54.465 56.400 0.264 0.000 0.777 153 E CB 1.872 31.783 29.700 0.352 0.000 1.108 153 E HN -0.083 nan 8.360 nan 0.000 0.401 154 P HA -0.182 nan 4.420 nan 0.000 0.225 154 P C 1.274 179.016 177.300 0.738 0.000 1.148 154 P CA 0.892 64.305 63.100 0.523 0.000 0.779 154 P CB 0.160 32.152 31.700 0.487 0.000 0.780 155 Y N 0.292 120.910 120.300 0.531 0.000 2.224 155 Y HA -0.162 4.494 4.550 0.177 0.000 0.289 155 Y C 1.882 178.004 175.900 0.370 0.000 1.146 155 Y CA 1.585 59.963 58.100 0.463 0.000 1.182 155 Y CB -0.830 37.658 38.460 0.045 0.000 0.983 155 Y HN -0.244 nan 8.280 nan 0.000 0.524 156 F N -0.614 119.607 119.950 0.452 0.000 2.416 156 F HA -0.042 4.695 4.527 0.351 0.000 0.296 156 F C 2.518 178.561 175.800 0.406 0.000 1.099 156 F CA 1.453 59.691 58.000 0.397 0.000 1.427 156 F CB -0.784 38.545 39.000 0.548 0.000 1.079 156 F HN 0.095 nan 8.300 nan 0.000 0.536 157 T N -3.546 111.372 114.554 0.605 0.000 3.051 157 T HA -0.150 4.381 4.350 0.301 0.000 0.255 157 T C 1.892 176.762 174.700 0.283 0.000 1.085 157 T CA 0.046 62.431 62.100 0.476 0.000 1.109 157 T CB -0.754 68.343 68.868 0.382 0.000 0.921 157 T HN 0.501 nan 8.240 nan 0.000 0.488 158 W N 2.884 124.262 121.300 0.131 0.000 2.342 158 W HA -0.059 4.775 4.660 0.290 0.000 0.297 158 W C -1.721 174.730 176.519 -0.114 0.000 1.213 158 W CA 0.885 58.238 57.345 0.015 0.000 1.251 158 W CB -1.054 28.437 29.460 0.051 0.000 1.136 158 W HN 0.297 nan 8.180 nan 0.000 0.526 159 P HA -0.244 nan 4.420 nan 0.000 0.216 159 P C 2.113 179.248 177.300 -0.276 0.000 1.153 159 P CA 1.869 64.855 63.100 -0.191 0.000 0.858 159 P CB -0.492 31.174 31.700 -0.057 0.000 0.789 160 L N -1.077 119.963 121.223 -0.304 0.000 2.044 160 L HA -0.115 4.406 4.340 0.301 0.000 0.205 160 L C 2.199 178.742 176.870 -0.544 0.000 1.075 160 L CA 1.611 56.108 54.840 -0.571 0.000 0.747 160 L CB -0.568 40.957 42.059 -0.889 0.000 0.903 160 L HN -0.076 nan 8.230 nan 0.000 0.435 161 I N -0.082 120.187 120.570 -0.501 0.000 2.361 161 I HA -0.252 4.098 4.170 0.301 0.000 0.251 161 I C 2.612 178.327 176.117 -0.670 0.000 1.133 161 I CA 1.115 62.104 61.300 -0.518 0.000 1.413 161 I CB -0.421 37.305 38.000 -0.457 0.000 1.073 161 I HN 0.265 nan 8.210 nan 0.000 0.424 162 A N 0.609 122.871 122.820 -0.931 0.000 2.021 162 A HA 0.092 4.593 4.320 0.301 0.000 0.216 162 A C 2.562 179.943 177.584 -0.339 0.000 1.163 162 A CA 1.079 52.644 52.037 -0.788 0.000 0.676 162 A CB -0.524 17.881 19.000 -0.992 0.000 0.818 162 A HN 0.368 nan 8.150 nan 0.000 0.453 163 A N 0.542 123.207 122.820 -0.257 0.000 1.882 163 A HA -0.328 4.172 4.320 0.301 0.000 0.220 163 A C 1.703 179.263 177.584 -0.040 0.000 1.253 163 A CA 2.436 54.421 52.037 -0.087 0.000 0.664 163 A CB -0.850 18.157 19.000 0.011 0.000 0.838 163 A HN 0.473 nan 8.150 nan 0.000 0.460 164 D N -2.586 117.812 120.400 -0.002 0.000 2.325 164 D HA 0.367 5.187 4.640 0.301 0.000 0.234 164 D C 0.856 177.142 176.300 -0.024 0.000 1.122 164 D CA 1.147 55.129 54.000 -0.030 0.000 0.850 164 D CB -0.072 40.699 40.800 -0.049 0.000 0.921 164 D HN 0.569 nan 8.370 nan 0.000 0.513 165 G N -1.441 107.346 108.800 -0.021 0.000 2.935 165 G HA2 -0.040 4.100 3.960 0.301 0.000 0.213 165 G HA3 -0.040 4.100 3.960 0.301 0.000 0.213 165 G C 0.685 175.636 174.900 0.085 0.000 0.984 165 G CA -0.253 44.876 45.100 0.048 0.000 0.790 165 G HN 0.454 nan 8.290 nan 0.000 0.538 166 G N 0.351 109.100 108.800 -0.085 0.000 2.483 166 G HA2 0.674 4.815 3.960 0.301 0.000 0.248 166 G HA3 0.674 4.815 3.960 0.301 0.000 0.248 166 G C -0.404 174.563 174.900 0.112 0.000 1.248 166 G CA 0.322 45.325 45.100 -0.162 0.000 0.838 166 G HN 1.388 nan 8.290 nan 0.000 0.566 167 Y N -1.889 118.589 120.300 0.297 0.000 2.592 167 Y HA 0.674 5.402 4.550 0.296 0.000 0.334 167 Y C 0.596 176.692 175.900 0.327 0.000 1.136 167 Y CA -0.814 57.540 58.100 0.424 0.000 1.042 167 Y CB 0.766 39.358 38.460 0.219 0.000 1.325 167 Y HN 0.672 nan 8.280 nan 0.000 0.457 168 A N 1.637 124.549 122.820 0.154 0.000 1.832 168 A HA 0.355 4.855 4.320 0.301 0.000 0.214 168 A C -0.348 176.870 177.584 -0.609 0.000 1.242 168 A CA 1.187 52.824 52.037 -0.666 0.000 0.603 168 A CB -0.345 17.869 19.000 -1.311 0.000 0.902 168 A HN 0.571 nan 8.150 nan 0.000 0.455 169 F N -1.214 118.799 119.950 0.106 0.000 2.556 169 F HA 0.517 5.219 4.527 0.293 0.000 0.314 169 F C -0.081 175.974 175.800 0.424 0.000 1.106 169 F CA -1.174 56.968 58.000 0.235 0.000 0.911 169 F CB 1.723 40.737 39.000 0.024 0.000 1.190 169 F HN 0.008 nan 8.300 nan 0.000 0.448 170 K N 2.293 123.016 120.400 0.538 0.000 2.416 170 K HA 0.098 4.598 4.320 0.301 0.000 0.283 170 K C -1.647 175.163 176.600 0.350 0.000 1.037 170 K CA 0.200 56.647 56.287 0.268 0.000 0.995 170 K CB -0.012 32.569 32.500 0.134 0.000 0.938 170 K HN 0.541 nan 8.250 nan 0.000 0.475 171 Y N 3.153 123.501 120.300 0.079 0.000 2.331 171 Y HA 0.422 5.162 4.550 0.318 0.000 0.338 171 Y C -0.734 175.111 175.900 -0.091 0.000 0.992 171 Y CA -0.704 57.339 58.100 -0.096 0.000 1.121 171 Y CB 1.080 39.427 38.460 -0.188 0.000 1.184 171 Y HN 0.828 nan 8.280 nan 0.000 0.469 172 E N 4.892 124.754 120.200 -0.563 0.000 2.375 172 E HA 0.210 4.741 4.350 0.301 0.000 0.280 172 E C -0.847 175.445 176.600 -0.514 0.000 0.972 172 E CA -0.513 55.627 56.400 -0.434 0.000 0.782 172 E CB 0.874 30.458 29.700 -0.194 0.000 1.229 172 E HN 0.813 nan 8.360 nan 0.000 0.439 173 N N 2.198 120.674 118.700 -0.374 0.000 2.701 173 N HA -0.297 4.624 4.740 0.301 0.000 0.250 173 N C 0.600 175.903 175.510 -0.344 0.000 1.046 173 N CA 1.267 54.150 53.050 -0.279 0.000 0.733 173 N CB -1.985 36.396 38.487 -0.177 0.000 0.973 173 N HN 1.117 nan 8.380 nan 0.000 0.541 174 G N -1.443 106.990 108.800 -0.612 0.000 2.179 174 G HA2 -0.351 3.789 3.960 0.301 0.000 0.257 174 G HA3 -0.351 3.789 3.960 0.301 0.000 0.257 174 G C -0.105 174.603 174.900 -0.321 0.000 1.010 174 G CA 1.047 45.883 45.100 -0.440 0.000 0.736 174 G HN 0.897 nan 8.290 nan 0.000 0.513 175 K N -0.937 119.137 120.400 -0.543 0.000 2.469 175 K HA 0.712 5.213 4.320 0.301 0.000 0.254 175 K C -0.931 175.586 176.600 -0.138 0.000 0.939 175 K CA -1.047 55.120 56.287 -0.199 0.000 0.812 175 K CB 0.969 33.390 32.500 -0.132 0.000 1.301 175 K HN 0.033 nan 8.250 nan 0.000 0.433 176 Y N 1.144 121.535 120.300 0.151 0.000 2.323 176 Y HA 0.248 4.974 4.550 0.293 0.000 0.331 176 Y C -0.028 175.915 175.900 0.072 0.000 1.092 176 Y CA -0.396 57.806 58.100 0.170 0.000 1.150 176 Y CB 1.400 39.917 38.460 0.095 0.000 1.200 176 Y HN 0.493 nan 8.280 nan 0.000 0.472 177 D N 4.558 125.140 120.400 0.303 0.000 2.467 177 D HA 0.092 4.913 4.640 0.301 0.000 0.220 177 D C 1.100 177.564 176.300 0.274 0.000 1.103 177 D CA -0.245 53.882 54.000 0.211 0.000 0.886 177 D CB 0.372 41.280 40.800 0.181 0.000 1.025 177 D HN 0.689 nan 8.370 nan 0.000 0.514 178 I N 0.367 121.030 120.570 0.154 0.000 2.800 178 I HA -0.154 4.197 4.170 0.301 0.000 0.266 178 I C 1.099 177.395 176.117 0.297 0.000 1.249 178 I CA 0.809 62.202 61.300 0.156 0.000 1.458 178 I CB 0.007 37.998 38.000 -0.015 0.000 1.093 178 I HN -0.050 nan 8.210 nan 0.000 0.466 179 K N 0.587 121.125 120.400 0.229 0.000 2.361 179 K HA 0.124 4.625 4.320 0.301 0.000 0.194 179 K C 0.092 176.814 176.600 0.203 0.000 1.032 179 K CA 0.348 56.749 56.287 0.189 0.000 1.048 179 K CB -0.101 32.475 32.500 0.127 0.000 0.842 179 K HN 0.308 nan 8.250 nan 0.000 0.526 180 D N 1.492 122.048 120.400 0.261 0.000 2.499 180 D HA 0.135 4.956 4.640 0.301 0.000 0.225 180 D C -1.041 175.468 176.300 0.350 0.000 1.124 180 D CA -0.329 53.839 54.000 0.281 0.000 0.938 180 D CB 0.359 41.324 40.800 0.275 0.000 1.014 180 D HN -0.309 nan 8.370 nan 0.000 0.517 181 V N 2.129 122.146 119.914 0.171 0.000 2.547 181 V HA 0.698 4.999 4.120 0.301 0.000 0.299 181 V C 1.119 177.062 176.094 -0.251 0.000 1.040 181 V CA -0.794 61.471 62.300 -0.057 0.000 0.913 181 V CB 2.016 33.760 31.823 -0.131 0.000 0.992 181 V HN 0.589 nan 8.190 nan 0.000 0.449 182 G N 2.028 110.418 108.800 -0.685 0.000 4.975 182 G HA2 0.397 4.537 3.960 0.301 0.000 0.312 182 G HA3 0.397 4.537 3.960 0.301 0.000 0.312 182 G C 0.393 175.069 174.900 -0.374 0.000 1.425 182 G CA 0.394 44.908 45.100 -0.977 0.000 1.076 182 G HN 0.844 nan 8.290 nan 0.000 0.586 183 V N -2.683 117.161 119.914 -0.117 0.000 3.643 183 V HA 0.268 4.569 4.120 0.301 0.000 0.280 183 V C 0.946 177.034 176.094 -0.010 0.000 1.351 183 V CA 0.972 63.302 62.300 0.049 0.000 1.073 183 V CB 0.984 32.876 31.823 0.114 0.000 0.863 183 V HN 0.183 nan 8.190 nan 0.000 0.436 184 D N 1.581 121.952 120.400 -0.048 0.000 2.369 184 D HA 0.115 4.936 4.640 0.301 0.000 0.211 184 D C 0.705 176.989 176.300 -0.027 0.000 1.077 184 D CA 0.190 54.174 54.000 -0.027 0.000 0.842 184 D CB -0.029 40.761 40.800 -0.017 0.000 0.947 184 D HN 0.810 nan 8.370 nan 0.000 0.509 185 N N -0.323 118.348 118.700 -0.049 0.000 2.327 185 N HA 0.234 5.155 4.740 0.301 0.000 0.257 185 N C 1.198 176.701 175.510 -0.011 0.000 1.281 185 N CA 0.168 53.204 53.050 -0.023 0.000 0.942 185 N CB 0.274 38.752 38.487 -0.016 0.000 1.199 185 N HN -0.150 nan 8.380 nan 0.000 0.532 186 A N -0.291 122.531 122.820 0.004 0.000 1.908 186 A HA -0.038 4.462 4.320 0.301 0.000 0.218 186 A C 2.098 179.685 177.584 0.005 0.000 1.181 186 A CA 1.981 54.022 52.037 0.007 0.000 0.627 186 A CB -1.792 17.213 19.000 0.009 0.000 0.818 186 A HN 0.806 nan 8.150 nan 0.000 0.445 187 G N -0.503 108.297 108.800 -0.000 0.000 2.459 187 G HA2 -0.043 4.098 3.960 0.301 0.000 0.217 187 G HA3 -0.043 4.098 3.960 0.301 0.000 0.217 187 G C 1.803 176.690 174.900 -0.022 0.000 1.183 187 G CA 1.717 46.815 45.100 -0.005 0.000 0.776 187 G HN 0.857 nan 8.290 nan 0.000 0.552 188 A N 0.869 123.650 122.820 -0.066 0.000 1.883 188 A HA -0.083 4.418 4.320 0.301 0.000 0.217 188 A C 2.320 179.869 177.584 -0.058 0.000 1.186 188 A CA 2.158 54.129 52.037 -0.109 0.000 0.624 188 A CB -0.429 18.514 19.000 -0.094 0.000 0.822 188 A HN 0.405 nan 8.150 nan 0.000 0.444 189 K N -0.435 119.954 120.400 -0.019 0.000 2.097 189 K HA -0.047 4.453 4.320 0.301 0.000 0.206 189 K C 2.292 178.911 176.600 0.031 0.000 1.049 189 K CA 1.074 57.362 56.287 0.002 0.000 0.933 189 K CB -0.324 32.181 32.500 0.010 0.000 0.717 189 K HN 0.458 nan 8.250 nan 0.000 0.442 190 A N 1.211 124.073 122.820 0.071 0.000 1.902 190 A HA -0.088 4.413 4.320 0.301 0.000 0.217 190 A C 2.406 180.108 177.584 0.197 0.000 1.181 190 A CA 1.902 54.047 52.037 0.180 0.000 0.623 190 A CB -1.117 18.009 19.000 0.210 0.000 0.818 190 A HN 0.425 nan 8.150 nan 0.000 0.443 191 G N -0.346 108.488 108.800 0.056 0.000 2.404 191 G HA2 -0.108 4.033 3.960 0.301 0.000 0.215 191 G HA3 -0.108 4.033 3.960 0.301 0.000 0.215 191 G C 1.476 176.221 174.900 -0.259 0.000 1.174 191 G CA 1.165 46.098 45.100 -0.278 0.000 0.780 191 G HN 0.465 nan 8.290 nan 0.000 0.537 192 L N 0.907 122.051 121.223 -0.130 0.000 2.093 192 L HA 0.072 4.593 4.340 0.301 0.000 0.208 192 L C 2.869 179.707 176.870 -0.053 0.000 1.085 192 L CA 2.234 57.023 54.840 -0.086 0.000 0.755 192 L CB -0.849 41.184 42.059 -0.043 0.000 0.904 192 L HN 0.164 nan 8.230 nan 0.000 0.435 193 T N -0.700 113.846 114.554 -0.014 0.000 2.746 193 T HA -0.229 4.302 4.350 0.301 0.000 0.267 193 T C 1.641 176.342 174.700 0.002 0.000 1.039 193 T CA 1.912 64.018 62.100 0.011 0.000 1.142 193 T CB -0.524 68.377 68.868 0.056 0.000 0.866 193 T HN 0.380 nan 8.240 nan 0.000 0.444 194 F N 1.274 121.137 119.950 -0.144 0.000 2.171 194 F HA -0.017 4.690 4.527 0.300 0.000 0.300 194 F C 1.891 177.582 175.800 -0.183 0.000 1.090 194 F CA 0.622 58.512 58.000 -0.183 0.000 1.293 194 F CB -0.262 38.459 39.000 -0.464 0.000 1.013 194 F HN 0.043 nan 8.300 nan 0.000 0.486 195 L N -0.237 120.929 121.223 -0.094 0.000 2.027 195 L HA -0.103 4.418 4.340 0.301 0.000 0.206 195 L C 2.185 178.999 176.870 -0.094 0.000 1.074 195 L CA 1.637 56.423 54.840 -0.091 0.000 0.745 195 L CB -1.042 40.971 42.059 -0.077 0.000 0.898 195 L HN 0.020 nan 8.230 nan 0.000 0.433 196 V N -0.039 119.825 119.914 -0.083 0.000 2.407 196 V HA -0.266 4.034 4.120 0.301 0.000 0.248 196 V C 2.263 178.302 176.094 -0.091 0.000 1.055 196 V CA 1.833 64.091 62.300 -0.070 0.000 1.049 196 V CB -0.881 30.912 31.823 -0.049 0.000 0.662 196 V HN 0.419 nan 8.190 nan 0.000 0.455 197 D N 0.102 120.422 120.400 -0.133 0.000 2.144 197 D HA -0.124 4.697 4.640 0.301 0.000 0.199 197 D C 2.128 178.342 176.300 -0.143 0.000 0.984 197 D CA 1.074 54.983 54.000 -0.152 0.000 0.834 197 D CB -0.234 40.436 40.800 -0.216 0.000 0.955 197 D HN 0.336 nan 8.370 nan 0.000 0.465 198 L N 0.234 121.351 121.223 -0.175 0.000 2.046 198 L HA -0.143 4.377 4.340 0.301 0.000 0.208 198 L C 2.366 179.240 176.870 0.007 0.000 1.077 198 L CA 0.820 55.647 54.840 -0.021 0.000 0.747 198 L CB -0.265 41.797 42.059 0.005 0.000 0.896 198 L HN 0.070 nan 8.230 nan 0.000 0.432 199 I N -0.640 119.904 120.570 -0.044 0.000 2.353 199 I HA -0.237 4.114 4.170 0.301 0.000 0.248 199 I C 2.424 178.494 176.117 -0.078 0.000 1.119 199 I CA 1.090 62.357 61.300 -0.055 0.000 1.417 199 I CB -0.237 37.729 38.000 -0.057 0.000 1.078 199 I HN 0.185 nan 8.210 nan 0.000 0.421 200 K N 1.010 121.362 120.400 -0.081 0.000 2.057 200 K HA -0.091 4.409 4.320 0.301 0.000 0.206 200 K C 1.388 177.918 176.600 -0.117 0.000 1.050 200 K CA 1.395 57.633 56.287 -0.082 0.000 0.935 200 K CB -0.285 32.175 32.500 -0.067 0.000 0.715 200 K HN 0.391 nan 8.250 nan 0.000 0.439 201 N N 0.968 119.574 118.700 -0.156 0.000 2.515 201 N HA -0.025 4.896 4.740 0.301 0.000 0.191 201 N C -0.723 174.492 175.510 -0.492 0.000 1.182 201 N CA 0.019 52.906 53.050 -0.270 0.000 0.879 201 N CB 0.267 38.626 38.487 -0.213 0.000 0.984 201 N HN -0.005 nan 8.380 nan 0.000 0.453 202 K N -0.304 119.904 120.400 -0.319 0.000 3.125 202 K HA -0.217 4.284 4.320 0.301 0.000 0.268 202 K C -0.585 175.842 176.600 -0.288 0.000 1.078 202 K CA 0.730 56.863 56.287 -0.257 0.000 0.775 202 K CB -2.236 30.147 32.500 -0.196 0.000 1.253 202 K HN 0.646 nan 8.250 nan 0.000 0.486 203 H N -1.491 117.573 119.070 -0.011 0.000 2.729 203 H HA 0.331 5.068 4.556 0.301 0.000 0.263 203 H C 0.882 176.223 175.328 0.023 0.000 0.961 203 H CA 0.358 56.415 56.048 0.014 0.000 1.217 203 H CB 0.499 30.275 29.762 0.023 0.000 1.447 203 H HN 0.120 nan 8.280 nan 0.000 0.496 204 M N -0.189 119.460 119.600 0.082 0.000 2.622 204 M HA 0.284 4.944 4.480 0.301 0.000 0.276 204 M C -1.399 174.887 176.300 -0.024 0.000 1.265 204 M CA -0.902 54.415 55.300 0.029 0.000 0.850 204 M CB 2.422 35.029 32.600 0.012 0.000 1.720 204 M HN -0.083 nan 8.290 nan 0.000 0.465 205 N N 0.015 118.688 118.700 -0.045 0.000 2.392 205 N HA 0.528 5.449 4.740 0.301 0.000 0.283 205 N C 0.361 175.829 175.510 -0.069 0.000 1.003 205 N CA -0.089 52.931 53.050 -0.051 0.000 0.892 205 N CB 1.925 40.389 38.487 -0.039 0.000 1.193 205 N HN 0.792 nan 8.380 nan 0.000 0.487 206 A N 1.571 124.354 122.820 -0.062 0.000 2.084 206 A HA -0.200 4.301 4.320 0.301 0.000 0.221 206 A C 1.301 178.848 177.584 -0.062 0.000 1.161 206 A CA 1.824 53.823 52.037 -0.063 0.000 0.653 206 A CB -0.342 18.629 19.000 -0.049 0.000 0.802 206 A HN 0.812 nan 8.150 nan 0.000 0.457 207 D N -1.670 118.697 120.400 -0.054 0.000 2.349 207 D HA 0.011 4.832 4.640 0.301 0.000 0.214 207 D C -0.015 176.253 176.300 -0.053 0.000 1.063 207 D CA 0.280 54.252 54.000 -0.047 0.000 0.847 207 D CB -0.788 39.992 40.800 -0.033 0.000 0.933 207 D HN 0.145 nan 8.370 nan 0.000 0.513 208 T N 2.475 116.985 114.554 -0.072 0.000 2.908 208 T HA 0.186 4.717 4.350 0.301 0.000 0.301 208 T C 0.023 174.669 174.700 -0.089 0.000 1.019 208 T CA 0.280 62.333 62.100 -0.080 0.000 1.152 208 T CB 0.890 69.693 68.868 -0.107 0.000 0.966 208 T HN 0.411 nan 8.240 nan 0.000 0.540 209 D N 1.348 121.710 120.400 -0.063 0.000 2.758 209 D HA 0.162 4.982 4.640 0.301 0.000 0.262 209 D C 0.978 177.250 176.300 -0.048 0.000 1.113 209 D CA -0.908 53.061 54.000 -0.052 0.000 1.114 209 D CB 0.030 40.822 40.800 -0.013 0.000 1.363 209 D HN 0.337 nan 8.370 nan 0.000 0.617 210 Y N 0.621 120.834 120.300 -0.144 0.000 2.070 210 Y HA -0.203 4.522 4.550 0.292 0.000 0.280 210 Y C 2.536 178.415 175.900 -0.035 0.000 1.148 210 Y CA 2.727 60.748 58.100 -0.132 0.000 1.125 210 Y CB -0.433 37.945 38.460 -0.135 0.000 0.975 210 Y HN 0.319 nan 8.280 nan 0.000 0.492 211 S N 0.413 116.240 115.700 0.213 0.000 2.368 211 S HA -0.198 4.453 4.470 0.301 0.000 0.225 211 S C 2.070 176.692 174.600 0.037 0.000 1.030 211 S CA 1.660 59.946 58.200 0.143 0.000 0.999 211 S CB -0.545 62.729 63.200 0.124 0.000 0.844 211 S HN 0.459 nan 8.310 nan 0.000 0.459 212 I N 1.615 122.194 120.570 0.015 0.000 2.179 212 I HA -0.238 4.113 4.170 0.301 0.000 0.242 212 I C 2.727 178.837 176.117 -0.010 0.000 1.088 212 I CA 1.258 62.558 61.300 0.001 0.000 1.357 212 I CB -0.544 37.451 38.000 -0.008 0.000 1.051 212 I HN 0.278 nan 8.210 nan 0.000 0.409 213 A N 0.188 122.980 122.820 -0.046 0.000 1.933 213 A HA -0.259 4.242 4.320 0.301 0.000 0.218 213 A C 2.320 179.894 177.584 -0.016 0.000 1.175 213 A CA 1.863 53.883 52.037 -0.029 0.000 0.628 213 A CB -0.642 18.324 19.000 -0.057 0.000 0.814 213 A HN 0.528 nan 8.150 nan 0.000 0.444 214 E N -0.038 120.103 120.200 -0.099 0.000 2.110 214 E HA -0.120 4.410 4.350 0.301 0.000 0.193 214 E C 2.082 178.713 176.600 0.052 0.000 0.988 214 E CA 1.037 57.404 56.400 -0.055 0.000 0.804 214 E CB -0.247 29.383 29.700 -0.117 0.000 0.745 214 E HN 0.528 nan 8.360 nan 0.000 0.458 215 A N 1.282 124.125 122.820 0.039 0.000 1.898 215 A HA -0.036 4.465 4.320 0.301 0.000 0.216 215 A C 2.427 180.039 177.584 0.047 0.000 1.181 215 A CA 1.649 53.712 52.037 0.044 0.000 0.620 215 A CB -0.796 18.224 19.000 0.033 0.000 0.819 215 A HN 0.416 nan 8.150 nan 0.000 0.442 216 A N -1.043 121.810 122.820 0.054 0.000 1.883 216 A HA -0.122 4.379 4.320 0.301 0.000 0.217 216 A C 2.088 179.711 177.584 0.066 0.000 1.186 216 A CA 1.784 53.854 52.037 0.054 0.000 0.624 216 A CB -0.783 18.257 19.000 0.066 0.000 0.822 216 A HN 0.662 nan 8.150 nan 0.000 0.444 217 F N 1.208 121.150 119.950 -0.012 0.000 2.113 217 F HA -0.144 4.569 4.527 0.310 0.000 0.297 217 F C 1.989 177.775 175.800 -0.023 0.000 1.103 217 F CA 2.058 60.049 58.000 -0.014 0.000 1.248 217 F CB -0.448 38.536 39.000 -0.027 0.000 0.999 217 F HN 0.315 nan 8.300 nan 0.000 0.475 218 N N -0.241 118.504 118.700 0.076 0.000 2.520 218 N HA -0.127 4.794 4.740 0.301 0.000 0.185 218 N C 1.224 176.689 175.510 -0.075 0.000 1.068 218 N CA 0.539 53.586 53.050 -0.005 0.000 0.911 218 N CB -0.078 38.449 38.487 0.066 0.000 0.961 218 N HN 0.354 nan 8.380 nan 0.000 0.446 219 K N -0.044 120.311 120.400 -0.074 0.000 2.367 219 K HA 0.098 4.598 4.320 0.301 0.000 0.194 219 K C 0.764 177.299 176.600 -0.108 0.000 1.027 219 K CA 0.133 56.380 56.287 -0.067 0.000 1.075 219 K CB 0.777 33.259 32.500 -0.031 0.000 0.845 219 K HN 0.153 nan 8.250 nan 0.000 0.529 220 G N 2.233 110.916 108.800 -0.195 0.000 2.160 220 G HA2 -0.276 3.865 3.960 0.301 0.000 0.244 220 G HA3 -0.276 3.865 3.960 0.301 0.000 0.244 220 G C 0.379 175.204 174.900 -0.125 0.000 1.022 220 G CA 0.466 45.436 45.100 -0.217 0.000 0.741 220 G HN 0.432 nan 8.290 nan 0.000 0.508 221 E N -1.007 119.143 120.200 -0.083 0.000 2.190 221 E HA 0.077 4.608 4.350 0.301 0.000 0.191 221 E C 1.215 177.812 176.600 -0.005 0.000 0.978 221 E CA 1.015 57.397 56.400 -0.030 0.000 0.839 221 E CB 0.354 30.050 29.700 -0.007 0.000 0.787 221 E HN 0.368 nan 8.360 nan 0.000 0.473 222 T N -1.090 113.471 114.554 0.011 0.000 2.856 222 T HA 0.461 4.991 4.350 0.301 0.000 0.283 222 T C 0.466 175.226 174.700 0.100 0.000 1.008 222 T CA -0.194 61.955 62.100 0.081 0.000 0.997 222 T CB 1.711 70.668 68.868 0.147 0.000 0.992 222 T HN 0.020 nan 8.240 nan 0.000 0.454 223 A N 4.427 127.325 122.820 0.130 0.000 2.119 223 A HA 0.396 4.897 4.320 0.301 0.000 0.216 223 A C 0.772 178.576 177.584 0.366 0.000 1.152 223 A CA 0.765 52.903 52.037 0.169 0.000 0.708 223 A CB -0.300 18.770 19.000 0.117 0.000 0.805 223 A HN 0.776 nan 8.150 nan 0.000 0.460 224 M N -2.771 117.054 119.600 0.375 0.000 2.644 224 M HA 0.478 5.139 4.480 0.301 0.000 0.273 224 M C -0.656 175.743 176.300 0.165 0.000 1.253 224 M CA -0.313 55.166 55.300 0.299 0.000 0.852 224 M CB 2.356 35.026 32.600 0.117 0.000 1.708 224 M HN 0.017 nan 8.290 nan 0.000 0.471 225 T N 0.542 115.021 114.554 -0.125 0.000 2.762 225 T HA 0.786 5.316 4.350 0.301 0.000 0.301 225 T C -2.098 172.513 174.700 -0.148 0.000 1.299 225 T CA -0.556 61.479 62.100 -0.109 0.000 1.005 225 T CB 1.546 70.265 68.868 -0.248 0.000 1.377 225 T HN 0.592 nan 8.240 nan 0.000 0.504 226 I N 3.418 123.968 120.570 -0.033 0.000 2.439 226 I HA 0.543 4.893 4.170 0.301 0.000 0.285 226 I C -0.291 175.907 176.117 0.134 0.000 1.021 226 I CA -0.742 60.535 61.300 -0.038 0.000 1.091 226 I CB 1.638 39.528 38.000 -0.182 0.000 1.242 226 I HN 0.490 nan 8.210 nan 0.000 0.439 227 N N 2.892 121.611 118.700 0.031 0.000 3.020 227 N HA 0.533 5.454 4.740 0.301 0.000 0.248 227 N C -0.854 174.471 175.510 -0.309 0.000 1.480 227 N CA -0.355 52.721 53.050 0.043 0.000 0.874 227 N CB 2.546 41.023 38.487 -0.017 0.000 1.433 227 N HN 0.646 nan 8.380 nan 0.000 0.530 228 G N -0.018 108.165 108.800 -1.030 0.000 2.613 228 G HA2 0.463 4.604 3.960 0.301 0.000 0.303 228 G HA3 0.463 4.604 3.960 0.301 0.000 0.303 228 G C -1.953 172.046 174.900 -1.502 0.000 1.312 228 G CA -1.043 43.115 45.100 -1.571 0.000 1.036 228 G HN 0.314 nan 8.290 nan 0.000 0.513 229 P HA -0.080 nan 4.420 nan 0.000 0.219 229 P C 1.232 177.897 177.300 -1.058 0.000 1.146 229 P CA 1.251 63.271 63.100 -1.801 0.000 0.808 229 P CB 0.017 30.943 31.700 -1.290 0.000 0.779 230 W N -0.710 120.356 121.300 -0.390 0.000 2.721 230 W HA 0.182 4.956 4.660 0.190 0.000 0.245 230 W C 1.464 177.936 176.519 -0.079 0.000 1.276 230 W CA 0.748 57.979 57.345 -0.190 0.000 1.342 230 W CB -1.573 27.822 29.460 -0.108 0.000 1.135 230 W HN -0.120 nan 8.180 nan 0.000 0.654 231 A N -0.889 121.705 122.820 -0.377 0.000 2.288 231 A HA 0.182 4.683 4.320 0.301 0.000 0.216 231 A C 1.452 179.067 177.584 0.051 0.000 1.199 231 A CA 0.123 52.131 52.037 -0.047 0.000 0.891 231 A CB -0.977 17.970 19.000 -0.088 0.000 0.923 231 A HN 0.288 nan 8.150 nan 0.000 0.500 232 W N 1.818 123.030 121.300 -0.146 0.000 2.318 232 W HA -0.240 4.617 4.660 0.328 0.000 0.313 232 W C 2.763 179.251 176.519 -0.052 0.000 1.221 232 W CA 1.482 58.751 57.345 -0.127 0.000 1.266 232 W CB -1.577 27.876 29.460 -0.012 0.000 1.150 232 W HN 0.538 nan 8.180 nan 0.000 0.496 233 S N 0.386 116.221 115.700 0.224 0.000 2.387 233 S HA -0.250 4.401 4.470 0.301 0.000 0.230 233 S C 1.684 176.353 174.600 0.115 0.000 1.035 233 S CA 1.613 59.908 58.200 0.158 0.000 1.014 233 S CB -0.862 62.411 63.200 0.122 0.000 0.836 233 S HN 0.226 nan 8.310 nan 0.000 0.466 234 N N 1.699 120.461 118.700 0.103 0.000 2.244 234 N HA 0.124 5.044 4.740 0.301 0.000 0.183 234 N C 1.683 177.226 175.510 0.055 0.000 1.016 234 N CA 1.318 54.419 53.050 0.085 0.000 0.866 234 N CB -0.418 38.132 38.487 0.104 0.000 0.980 234 N HN 0.556 nan 8.380 nan 0.000 0.430 235 I N 0.829 121.401 120.570 0.004 0.000 2.333 235 I HA -0.176 4.175 4.170 0.301 0.000 0.246 235 I C 1.379 177.514 176.117 0.031 0.000 1.106 235 I CA 0.816 62.068 61.300 -0.081 0.000 1.411 235 I CB -0.245 37.455 38.000 -0.501 0.000 1.082 235 I HN -0.075 nan 8.210 nan 0.000 0.420 236 D N 0.863 121.331 120.400 0.114 0.000 2.133 236 D HA -0.169 4.652 4.640 0.301 0.000 0.195 236 D C 2.165 178.530 176.300 0.108 0.000 0.997 236 D CA 1.665 55.773 54.000 0.180 0.000 0.840 236 D CB -0.473 40.429 40.800 0.170 0.000 0.947 236 D HN 0.258 nan 8.370 nan 0.000 0.452 237 T N 0.334 114.937 114.554 0.082 0.000 2.777 237 T HA -0.126 4.404 4.350 0.301 0.000 0.266 237 T C 2.124 176.852 174.700 0.048 0.000 1.040 237 T CA 1.654 63.790 62.100 0.060 0.000 1.141 237 T CB -0.249 68.653 68.868 0.056 0.000 0.868 237 T HN 0.265 nan 8.240 nan 0.000 0.444 238 S N 1.018 116.746 115.700 0.046 0.000 2.442 238 S HA -0.116 4.534 4.470 0.301 0.000 0.236 238 S C 1.042 175.655 174.600 0.022 0.000 1.007 238 S CA 0.903 59.120 58.200 0.028 0.000 0.965 238 S CB -0.260 62.952 63.200 0.020 0.000 0.773 238 S HN 0.356 nan 8.310 nan 0.000 0.504 239 K N -0.663 119.765 120.400 0.047 0.000 3.467 239 K HA -0.092 4.409 4.320 0.301 0.000 0.309 239 K C -0.333 176.288 176.600 0.035 0.000 1.350 239 K CA 0.749 57.060 56.287 0.041 0.000 0.934 239 K CB -2.797 29.713 32.500 0.016 0.000 1.312 239 K HN 0.470 nan 8.250 nan 0.000 0.461 240 V N 2.234 122.176 119.914 0.046 0.000 2.572 240 V HA 0.026 4.327 4.120 0.301 0.000 0.291 240 V C 1.109 177.266 176.094 0.104 0.000 1.039 240 V CA -0.331 61.977 62.300 0.015 0.000 1.055 240 V CB 1.063 32.837 31.823 -0.082 0.000 0.969 240 V HN 0.229 nan 8.190 nan 0.000 0.482 241 N N 4.983 123.691 118.700 0.014 0.000 2.549 241 N HA 0.109 5.030 4.740 0.301 0.000 0.267 241 N C -0.651 174.835 175.510 -0.039 0.000 1.182 241 N CA -0.238 52.790 53.050 -0.036 0.000 1.019 241 N CB -0.293 38.158 38.487 -0.061 0.000 1.380 241 N HN 0.610 nan 8.380 nan 0.000 0.505 242 Y N 0.344 120.560 120.300 -0.139 0.000 2.488 242 Y HA 0.872 5.601 4.550 0.299 0.000 0.325 242 Y C 0.479 176.139 175.900 -0.401 0.000 1.204 242 Y CA -1.363 56.618 58.100 -0.198 0.000 1.229 242 Y CB 0.818 39.275 38.460 -0.006 0.000 1.274 242 Y HN 0.210 nan 8.280 nan 0.000 0.493 243 G N 0.277 108.731 108.800 -0.576 0.000 2.574 243 G HA2 0.591 4.731 3.960 0.301 0.000 0.299 243 G HA3 0.591 4.731 3.960 0.301 0.000 0.299 243 G C -2.181 172.494 174.900 -0.376 0.000 1.298 243 G CA -1.127 43.528 45.100 -0.742 0.000 0.952 243 G HN 0.695 nan 8.290 nan 0.000 0.477 244 V N 0.534 120.334 119.914 -0.190 0.000 2.443 244 V HA 0.744 5.044 4.120 0.301 0.000 0.293 244 V C 0.118 176.229 176.094 0.030 0.000 1.021 244 V CA -0.456 61.805 62.300 -0.064 0.000 0.848 244 V CB 1.191 32.901 31.823 -0.189 0.000 0.998 244 V HN 0.962 nan 8.190 nan 0.000 0.424 245 T N 2.686 117.297 114.554 0.095 0.000 2.804 245 T HA 0.546 5.077 4.350 0.301 0.000 0.290 245 T C -0.702 173.998 174.700 0.001 0.000 1.099 245 T CA -0.325 61.810 62.100 0.060 0.000 1.011 245 T CB 2.005 70.931 68.868 0.097 0.000 1.291 245 T HN 0.545 nan 8.240 nan 0.000 0.523 246 V N 2.917 122.813 119.914 -0.029 0.000 2.901 246 V HA 0.310 4.610 4.120 0.301 0.000 0.307 246 V C 0.196 176.241 176.094 -0.080 0.000 1.084 246 V CA 0.134 62.404 62.300 -0.050 0.000 1.184 246 V CB -0.138 31.651 31.823 -0.056 0.000 0.941 246 V HN 0.713 nan 8.190 nan 0.000 0.493 247 L N 7.571 128.746 121.223 -0.080 0.000 2.452 247 L HA 0.323 4.844 4.340 0.301 0.000 0.267 247 L C -1.958 174.825 176.870 -0.146 0.000 1.188 247 L CA -1.432 53.336 54.840 -0.120 0.000 0.821 247 L CB 0.228 42.253 42.059 -0.057 0.000 1.102 247 L HN 0.553 nan 8.230 nan 0.000 0.470 248 P HA 0.095 nan 4.420 nan 0.000 0.272 248 P C -0.709 176.582 177.300 -0.016 0.000 1.230 248 P CA -0.422 62.505 63.100 -0.289 0.000 0.788 248 P CB 0.558 31.829 31.700 -0.715 0.000 0.949 249 T N -1.510 113.073 114.554 0.048 0.000 2.902 249 T HA 0.603 5.133 4.350 0.301 0.000 0.280 249 T C -0.889 173.997 174.700 0.310 0.000 0.992 249 T CA -0.429 61.755 62.100 0.139 0.000 1.015 249 T CB 0.401 69.289 68.868 0.033 0.000 1.044 249 T HN 0.179 nan 8.240 nan 0.000 0.520 250 F N 1.413 121.382 119.950 0.031 0.000 2.539 250 F HA 0.491 5.198 4.527 0.300 0.000 0.318 250 F C 0.454 176.181 175.800 -0.121 0.000 1.135 250 F CA -1.589 56.350 58.000 -0.102 0.000 0.915 250 F CB 1.297 40.131 39.000 -0.276 0.000 1.176 250 F HN 0.900 nan 8.300 nan 0.000 0.440 251 K N 4.230 124.205 120.400 -0.709 0.000 3.016 251 K HA -0.213 4.287 4.320 0.301 0.000 0.262 251 K C 0.950 177.381 176.600 -0.282 0.000 1.043 251 K CA 0.905 56.840 56.287 -0.586 0.000 0.761 251 K CB -1.685 30.340 32.500 -0.793 0.000 1.230 251 K HN 1.441 nan 8.250 nan 0.000 0.485 252 G N -0.679 108.019 108.800 -0.170 0.000 2.205 252 G HA2 -0.315 3.826 3.960 0.301 0.000 0.261 252 G HA3 -0.315 3.826 3.960 0.301 0.000 0.261 252 G C -0.121 174.737 174.900 -0.070 0.000 0.980 252 G CA 0.595 45.636 45.100 -0.097 0.000 0.632 252 G HN 0.279 nan 8.290 nan 0.000 0.533 253 Q N 1.032 120.788 119.800 -0.073 0.000 2.230 253 Q HA 0.481 5.001 4.340 0.301 0.000 0.253 253 Q C -2.302 173.699 176.000 0.001 0.000 0.919 253 Q CA -2.199 53.579 55.803 -0.042 0.000 0.908 253 Q CB 1.914 30.619 28.738 -0.054 0.000 1.245 253 Q HN 0.334 nan 8.270 nan 0.000 0.437 254 P HA 0.044 nan 4.420 nan 0.000 0.272 254 P C -0.407 176.904 177.300 0.017 0.000 1.223 254 P CA -0.071 63.033 63.100 0.006 0.000 0.784 254 P CB 0.712 32.400 31.700 -0.021 0.000 0.923 255 S N 1.520 117.249 115.700 0.050 0.000 2.576 255 S HA 0.131 4.782 4.470 0.301 0.000 0.276 255 S C 0.351 174.931 174.600 -0.034 0.000 1.339 255 S CA -0.181 58.041 58.200 0.037 0.000 1.039 255 S CB -0.005 63.279 63.200 0.140 0.000 0.902 255 S HN 0.293 nan 8.310 nan 0.000 0.516 256 K N 3.053 123.393 120.400 -0.099 0.000 2.562 256 K HA 0.290 4.790 4.320 0.301 0.000 0.206 256 K C -2.618 173.913 176.600 -0.114 0.000 1.033 256 K CA -1.604 54.624 56.287 -0.098 0.000 1.029 256 K CB 1.168 33.607 32.500 -0.102 0.000 1.393 256 K HN 0.398 nan 8.250 nan 0.000 0.539 257 P HA 0.082 nan 4.420 nan 0.000 0.274 257 P C -0.521 176.803 177.300 0.040 0.000 1.231 257 P CA -0.387 62.678 63.100 -0.058 0.000 0.790 257 P CB 0.622 32.292 31.700 -0.051 0.000 0.951 258 F N 0.789 120.838 119.950 0.165 0.000 2.506 258 F HA 0.107 4.784 4.527 0.251 0.000 0.351 258 F C 0.874 176.823 175.800 0.249 0.000 1.136 258 F CA 0.178 58.322 58.000 0.239 0.000 1.298 258 F CB 0.296 39.496 39.000 0.333 0.000 1.145 258 F HN -0.002 nan 8.300 nan 0.000 0.593 259 V N 2.041 122.257 119.914 0.503 0.000 2.459 259 V HA 0.682 4.983 4.120 0.301 0.000 0.295 259 V C 0.267 176.598 176.094 0.394 0.000 1.029 259 V CA -0.849 61.681 62.300 0.383 0.000 0.874 259 V CB 1.492 33.519 31.823 0.339 0.000 0.985 259 V HN 0.878 nan 8.190 nan 0.000 0.438 260 G N 3.061 112.049 108.800 0.314 0.000 2.417 260 G HA2 0.584 4.724 3.960 0.301 0.000 0.320 260 G HA3 0.584 4.724 3.960 0.301 0.000 0.320 260 G C -1.084 173.944 174.900 0.213 0.000 1.204 260 G CA -0.397 44.857 45.100 0.256 0.000 0.923 260 G HN 0.538 nan 8.290 nan 0.000 0.466 261 V N 4.197 124.307 119.914 0.328 0.000 2.334 261 V HA 0.219 4.520 4.120 0.301 0.000 0.281 261 V C 0.160 176.276 176.094 0.037 0.000 1.016 261 V CA -0.843 61.522 62.300 0.109 0.000 0.832 261 V CB 1.144 32.934 31.823 -0.055 0.000 0.999 261 V HN 0.733 nan 8.190 nan 0.000 0.439 262 L N 5.923 127.142 121.223 -0.006 0.000 2.513 262 L HA 0.349 4.870 4.340 0.301 0.000 0.272 262 L C 0.332 177.213 176.870 0.018 0.000 1.187 262 L CA 1.331 56.160 54.840 -0.019 0.000 0.895 262 L CB 0.489 42.567 42.059 0.031 0.000 1.147 262 L HN 0.741 nan 8.230 nan 0.000 0.483 263 S N 3.271 118.957 115.700 -0.024 0.000 2.599 263 S HA 0.895 5.546 4.470 0.301 0.000 0.287 263 S C -0.843 173.804 174.600 0.078 0.000 1.105 263 S CA -0.382 57.838 58.200 0.033 0.000 0.899 263 S CB 1.821 65.024 63.200 0.004 0.000 1.100 263 S HN 0.915 nan 8.310 nan 0.000 0.482 264 A N 1.095 123.931 122.820 0.026 0.000 2.273 264 A HA 0.792 5.293 4.320 0.301 0.000 0.315 264 A C 0.188 177.806 177.584 0.057 0.000 1.256 264 A CA -0.555 51.295 52.037 -0.312 0.000 0.851 264 A CB 0.394 18.976 19.000 -0.696 0.000 1.172 264 A HN 0.927 nan 8.150 nan 0.000 0.508 265 G N 1.034 109.816 108.800 -0.030 0.000 2.454 265 G HA2 0.603 4.744 3.960 0.301 0.000 0.329 265 G HA3 0.603 4.744 3.960 0.301 0.000 0.329 265 G C -0.713 174.088 174.900 -0.164 0.000 1.177 265 G CA -0.656 44.336 45.100 -0.180 0.000 0.951 265 G HN 0.666 nan 8.290 nan 0.000 0.485 266 I N 1.703 122.216 120.570 -0.095 0.000 2.339 266 I HA 0.141 4.492 4.170 0.301 0.000 0.290 266 I C 0.067 176.155 176.117 -0.048 0.000 0.994 266 I CA -0.940 60.329 61.300 -0.051 0.000 1.191 266 I CB 1.529 39.535 38.000 0.011 0.000 1.343 266 I HN 0.344 nan 8.210 nan 0.000 0.458 267 N N 4.552 123.238 118.700 -0.024 0.000 2.411 267 N HA -0.017 4.904 4.740 0.301 0.000 0.261 267 N C 0.916 176.404 175.510 -0.035 0.000 1.248 267 N CA 0.351 53.407 53.050 0.010 0.000 0.885 267 N CB 1.452 39.917 38.487 -0.037 0.000 1.062 267 N HN 0.806 nan 8.380 nan 0.000 0.471 268 A N 3.890 126.687 122.820 -0.039 0.000 2.070 268 A HA -0.059 4.441 4.320 0.301 0.000 0.220 268 A C 1.761 179.310 177.584 -0.058 0.000 1.159 268 A CA 1.728 53.739 52.037 -0.043 0.000 0.656 268 A CB -0.334 18.641 19.000 -0.041 0.000 0.800 268 A HN 0.747 nan 8.150 nan 0.000 0.453 269 A N -0.989 121.779 122.820 -0.086 0.000 2.275 269 A HA 0.579 5.080 4.320 0.301 0.000 0.212 269 A C 1.270 178.805 177.584 -0.081 0.000 1.201 269 A CA 0.758 52.740 52.037 -0.091 0.000 0.843 269 A CB -0.964 17.961 19.000 -0.125 0.000 0.873 269 A HN 0.738 nan 8.150 nan 0.000 0.492 270 S N 1.449 117.106 115.700 -0.072 0.000 2.528 270 S HA 0.479 5.129 4.470 0.301 0.000 0.277 270 S C -1.021 173.552 174.600 -0.044 0.000 1.297 270 S CA -1.346 56.815 58.200 -0.064 0.000 1.052 270 S CB 0.226 63.388 63.200 -0.063 0.000 0.917 270 S HN 0.189 nan 8.310 nan 0.000 0.492 271 P HA 0.123 nan 4.420 nan 0.000 0.262 271 P C -0.530 176.760 177.300 -0.017 0.000 1.304 271 P CA 0.084 63.168 63.100 -0.027 0.000 0.859 271 P CB 0.169 31.852 31.700 -0.028 0.000 1.310 272 N N 0.524 119.211 118.700 -0.022 0.000 2.467 272 N HA 0.125 5.046 4.740 0.301 0.000 0.278 272 N C 0.985 176.492 175.510 -0.004 0.000 1.306 272 N CA -0.221 52.822 53.050 -0.010 0.000 0.905 272 N CB 0.579 39.052 38.487 -0.023 0.000 1.236 272 N HN 0.193 nan 8.380 nan 0.000 0.509 273 K N 0.674 121.074 120.400 0.001 0.000 2.097 273 K HA -0.156 4.345 4.320 0.301 0.000 0.206 273 K C 1.565 178.185 176.600 0.033 0.000 1.049 273 K CA 1.162 57.457 56.287 0.014 0.000 0.933 273 K CB 0.284 32.791 32.500 0.013 0.000 0.717 273 K HN 0.071 nan 8.250 nan 0.000 0.442 274 E N 1.286 121.508 120.200 0.037 0.000 2.107 274 E HA -0.067 4.464 4.350 0.301 0.000 0.191 274 E C 1.809 178.456 176.600 0.078 0.000 0.982 274 E CA 0.721 57.153 56.400 0.053 0.000 0.809 274 E CB -0.064 29.665 29.700 0.048 0.000 0.756 274 E HN 0.165 nan 8.360 nan 0.000 0.459 275 L N -0.233 121.037 121.223 0.078 0.000 2.083 275 L HA -0.151 4.370 4.340 0.301 0.000 0.209 275 L C 2.411 179.321 176.870 0.067 0.000 1.083 275 L CA 1.132 56.049 54.840 0.127 0.000 0.752 275 L CB -0.473 41.651 42.059 0.108 0.000 0.899 275 L HN 0.224 nan 8.230 nan 0.000 0.433 276 A N 0.002 122.829 122.820 0.012 0.000 1.902 276 A HA -0.263 4.238 4.320 0.301 0.000 0.217 276 A C 2.380 179.975 177.584 0.018 0.000 1.181 276 A CA 1.992 54.020 52.037 -0.015 0.000 0.623 276 A CB -0.439 18.552 19.000 -0.014 0.000 0.818 276 A HN 0.348 nan 8.150 nan 0.000 0.443 277 K N -0.355 120.067 120.400 0.036 0.000 2.057 277 K HA -0.230 4.271 4.320 0.301 0.000 0.207 277 K C 2.024 178.621 176.600 -0.005 0.000 1.049 277 K CA 1.806 58.098 56.287 0.007 0.000 0.931 277 K CB -0.149 32.391 32.500 0.067 0.000 0.714 277 K HN 0.389 nan 8.250 nan 0.000 0.440 278 E N 0.382 120.642 120.200 0.099 0.000 2.051 278 E HA -0.216 4.314 4.350 0.301 0.000 0.192 278 E C 1.738 178.493 176.600 0.260 0.000 0.991 278 E CA 1.621 58.149 56.400 0.212 0.000 0.799 278 E CB -0.467 29.427 29.700 0.323 0.000 0.748 278 E HN 0.398 nan 8.360 nan 0.000 0.449 279 F N 0.460 120.350 119.950 -0.100 0.000 2.102 279 F HA -0.106 4.600 4.527 0.298 0.000 0.298 279 F C 1.866 177.599 175.800 -0.112 0.000 1.105 279 F CA 1.536 59.304 58.000 -0.386 0.000 1.239 279 F CB -0.227 38.212 39.000 -0.936 0.000 0.991 279 F HN 0.049 nan 8.300 nan 0.000 0.474 280 L N -0.003 121.181 121.223 -0.064 0.000 2.027 280 L HA -0.178 4.343 4.340 0.301 0.000 0.206 280 L C 2.444 179.146 176.870 -0.279 0.000 1.074 280 L CA 1.751 56.450 54.840 -0.235 0.000 0.745 280 L CB -0.753 41.047 42.059 -0.432 0.000 0.898 280 L HN 0.188 nan 8.230 nan 0.000 0.433 281 E N -0.107 119.912 120.200 -0.301 0.000 2.076 281 E HA -0.101 4.430 4.350 0.301 0.000 0.190 281 E C 1.219 177.883 176.600 0.107 0.000 0.979 281 E CA 0.827 57.113 56.400 -0.189 0.000 0.807 281 E CB 0.095 29.493 29.700 -0.503 0.000 0.761 281 E HN 0.499 nan 8.360 nan 0.000 0.454 282 N N -0.983 117.773 118.700 0.095 0.000 2.205 282 N HA 0.054 4.974 4.740 0.301 0.000 0.201 282 N C 0.278 175.712 175.510 -0.127 0.000 1.128 282 N CA 0.352 53.440 53.050 0.062 0.000 0.867 282 N CB 0.659 39.204 38.487 0.096 0.000 0.996 282 N HN 0.184 nan 8.380 nan 0.000 0.503 283 Y N -0.352 119.861 120.300 -0.146 0.000 2.846 283 Y HA 0.197 4.927 4.550 0.300 0.000 0.258 283 Y C 1.776 177.482 175.900 -0.324 0.000 1.077 283 Y CA -0.322 57.645 58.100 -0.221 0.000 1.270 283 Y CB -0.261 38.032 38.460 -0.279 0.000 1.476 283 Y HN -0.142 nan 8.280 nan 0.000 0.460 284 L N 0.443 121.453 121.223 -0.356 0.000 2.007 284 L HA 0.053 4.574 4.340 0.301 0.000 0.205 284 L C 0.800 177.618 176.870 -0.087 0.000 1.073 284 L CA 1.829 56.515 54.840 -0.258 0.000 0.744 284 L CB -0.644 41.264 42.059 -0.252 0.000 0.898 284 L HN 0.128 nan 8.230 nan 0.000 0.435 285 L N 1.492 122.703 121.223 -0.021 0.000 2.511 285 L HA 0.167 4.688 4.340 0.301 0.000 0.239 285 L C -0.145 176.742 176.870 0.027 0.000 1.400 285 L CA -0.038 54.837 54.840 0.059 0.000 1.226 285 L CB -1.414 40.770 42.059 0.208 0.000 1.475 285 L HN 0.445 nan 8.230 nan 0.000 0.428 286 T N -6.185 108.338 114.554 -0.052 0.000 2.883 286 T HA 0.272 4.803 4.350 0.301 0.000 0.296 286 T C 0.574 175.177 174.700 -0.161 0.000 1.117 286 T CA -0.888 61.165 62.100 -0.079 0.000 1.006 286 T CB 1.971 70.780 68.868 -0.098 0.000 1.191 286 T HN -0.018 nan 8.240 nan 0.000 0.508 287 D N 0.589 120.895 120.400 -0.157 0.000 2.149 287 D HA -0.080 4.741 4.640 0.301 0.000 0.198 287 D C 1.680 177.759 176.300 -0.368 0.000 0.990 287 D CA 1.414 55.240 54.000 -0.290 0.000 0.839 287 D CB 0.003 40.748 40.800 -0.092 0.000 0.948 287 D HN 0.672 nan 8.370 nan 0.000 0.460 288 E N 0.311 120.389 120.200 -0.204 0.000 2.072 288 E HA -0.053 4.477 4.350 0.301 0.000 0.191 288 E C 2.174 178.678 176.600 -0.159 0.000 0.985 288 E CA 1.172 57.479 56.400 -0.155 0.000 0.801 288 E CB -0.729 28.912 29.700 -0.098 0.000 0.750 288 E HN 0.320 nan 8.360 nan 0.000 0.452 289 G N 0.648 109.353 108.800 -0.158 0.000 2.414 289 G HA2 -0.194 3.947 3.960 0.301 0.000 0.215 289 G HA3 -0.194 3.947 3.960 0.301 0.000 0.215 289 G C 1.511 176.327 174.900 -0.141 0.000 1.188 289 G CA 0.532 45.561 45.100 -0.120 0.000 0.783 289 G HN 0.168 nan 8.290 nan 0.000 0.537 290 L N 0.577 121.668 121.223 -0.220 0.000 2.191 290 L HA -0.052 4.469 4.340 0.301 0.000 0.212 290 L C 2.714 179.443 176.870 -0.235 0.000 1.103 290 L CA 1.425 56.149 54.840 -0.193 0.000 0.769 290 L CB -0.315 41.631 42.059 -0.188 0.000 0.908 290 L HN 0.339 nan 8.230 nan 0.000 0.438 291 E N 0.992 120.934 120.200 -0.429 0.000 2.051 291 E HA -0.209 4.322 4.350 0.301 0.000 0.192 291 E C 2.183 178.753 176.600 -0.050 0.000 0.991 291 E CA 1.577 57.849 56.400 -0.214 0.000 0.799 291 E CB -0.116 29.453 29.700 -0.218 0.000 0.748 291 E HN 0.324 nan 8.360 nan 0.000 0.449 292 A N 0.328 123.109 122.820 -0.065 0.000 1.908 292 A HA -0.165 4.335 4.320 0.301 0.000 0.218 292 A C 2.524 180.101 177.584 -0.012 0.000 1.181 292 A CA 1.892 53.916 52.037 -0.022 0.000 0.627 292 A CB -0.887 18.107 19.000 -0.011 0.000 0.818 292 A HN 0.225 nan 8.150 nan 0.000 0.445 293 V N 0.411 120.316 119.914 -0.016 0.000 2.307 293 V HA -0.243 4.057 4.120 0.301 0.000 0.245 293 V C 2.377 178.472 176.094 0.002 0.000 1.045 293 V CA 2.262 64.553 62.300 -0.015 0.000 1.024 293 V CB -1.153 30.662 31.823 -0.013 0.000 0.651 293 V HN 0.742 nan 8.190 nan 0.000 0.449 294 N N 0.279 119.007 118.700 0.047 0.000 2.149 294 N HA -0.206 4.715 4.740 0.301 0.000 0.188 294 N C 1.788 177.331 175.510 0.055 0.000 1.019 294 N CA 1.502 54.603 53.050 0.086 0.000 0.857 294 N CB -0.150 38.457 38.487 0.200 0.000 0.997 294 N HN 0.444 nan 8.380 nan 0.000 0.426 295 K N -0.210 120.216 120.400 0.042 0.000 2.057 295 K HA -0.168 4.333 4.320 0.301 0.000 0.207 295 K C 1.454 178.051 176.600 -0.004 0.000 1.049 295 K CA 1.417 57.719 56.287 0.026 0.000 0.931 295 K CB -0.240 32.272 32.500 0.020 0.000 0.714 295 K HN 0.322 nan 8.250 nan 0.000 0.440 296 D N 0.915 121.297 120.400 -0.031 0.000 2.077 296 D HA -0.094 4.727 4.640 0.301 0.000 0.196 296 D C 0.111 176.364 176.300 -0.077 0.000 0.986 296 D CA 1.411 55.366 54.000 -0.076 0.000 0.829 296 D CB 0.276 41.002 40.800 -0.123 0.000 0.983 296 D HN -0.127 nan 8.370 nan 0.000 0.453 297 K N -0.147 120.215 120.400 -0.063 0.000 2.565 297 K HA 0.362 4.862 4.320 0.301 0.000 0.249 297 K C -2.700 173.894 176.600 -0.010 0.000 0.958 297 K CA -2.122 54.136 56.287 -0.048 0.000 0.806 297 K CB 2.532 34.983 32.500 -0.081 0.000 1.194 297 K HN -0.131 nan 8.250 nan 0.000 0.434 298 P HA -0.024 nan 4.420 nan 0.000 0.263 298 P C 0.140 177.453 177.300 0.021 0.000 1.195 298 P CA 0.195 63.317 63.100 0.037 0.000 0.762 298 P CB 0.719 32.452 31.700 0.056 0.000 0.799 299 L N 2.221 123.472 121.223 0.046 0.000 2.492 299 L HA 0.097 4.618 4.340 0.301 0.000 0.223 299 L C 1.726 178.608 176.870 0.021 0.000 1.132 299 L CA 1.088 55.952 54.840 0.040 0.000 0.850 299 L CB -0.756 41.355 42.059 0.086 0.000 0.966 299 L HN 0.739 nan 8.230 nan 0.000 0.454 300 G N 0.128 108.940 108.800 0.020 0.000 2.509 300 G HA2 -0.257 3.884 3.960 0.301 0.000 0.256 300 G HA3 -0.257 3.884 3.960 0.301 0.000 0.256 300 G C -0.043 174.877 174.900 0.033 0.000 1.152 300 G CA -0.242 44.860 45.100 0.003 0.000 0.951 300 G HN 0.468 nan 8.290 nan 0.000 0.559 301 A N -0.193 122.645 122.820 0.029 0.000 2.316 301 A HA 0.837 5.338 4.320 0.301 0.000 0.284 301 A C 0.629 178.236 177.584 0.039 0.000 1.115 301 A CA 0.607 52.660 52.037 0.025 0.000 0.812 301 A CB 0.948 19.960 19.000 0.021 0.000 1.064 301 A HN 2.335 nan 8.150 nan 0.000 0.489 302 V N -1.229 118.719 119.914 0.056 0.000 2.919 302 V HA 0.795 5.095 4.120 0.301 0.000 0.316 302 V C 0.857 177.030 176.094 0.131 0.000 1.077 302 V CA -0.053 62.310 62.300 0.105 0.000 0.977 302 V CB 1.233 33.171 31.823 0.192 0.000 1.039 302 V HN 1.362 nan 8.190 nan 0.000 0.441 303 A N 2.208 125.085 122.820 0.095 0.000 2.067 303 A HA 0.221 4.722 4.320 0.301 0.000 0.217 303 A C 1.081 178.762 177.584 0.162 0.000 1.156 303 A CA 0.715 52.808 52.037 0.094 0.000 0.683 303 A CB -0.471 18.455 19.000 -0.124 0.000 0.808 303 A HN 1.015 nan 8.150 nan 0.000 0.455 304 L N 0.915 122.211 121.223 0.122 0.000 2.369 304 L HA 0.177 4.698 4.340 0.301 0.000 0.279 304 L C 1.067 177.985 176.870 0.081 0.000 1.108 304 L CA 0.182 55.051 54.840 0.047 0.000 0.852 304 L CB 0.335 42.440 42.059 0.075 0.000 1.169 304 L HN 0.276 nan 8.230 nan 0.000 0.452 305 K N 1.766 122.069 120.400 -0.162 0.000 2.020 305 K HA -0.214 4.287 4.320 0.301 0.000 0.212 305 K C 2.029 178.631 176.600 0.004 0.000 1.050 305 K CA 1.952 58.092 56.287 -0.244 0.000 0.929 305 K CB -0.291 31.940 32.500 -0.449 0.000 0.714 305 K HN 0.908 nan 8.250 nan 0.000 0.443 306 S N 0.554 116.257 115.700 0.005 0.000 2.374 306 S HA -0.252 4.398 4.470 0.301 0.000 0.227 306 S C 2.104 176.793 174.600 0.150 0.000 1.037 306 S CA 1.348 59.584 58.200 0.059 0.000 1.024 306 S CB -0.695 62.529 63.200 0.040 0.000 0.861 306 S HN 0.368 nan 8.310 nan 0.000 0.456 307 Y N 2.454 122.770 120.300 0.026 0.000 2.337 307 Y HA 0.134 4.863 4.550 0.299 0.000 0.293 307 Y C 2.454 178.396 175.900 0.070 0.000 1.123 307 Y CA 1.286 59.411 58.100 0.041 0.000 1.201 307 Y CB -0.672 37.809 38.460 0.036 0.000 1.011 307 Y HN 0.374 nan 8.280 nan 0.000 0.545 308 E N 0.736 120.984 120.200 0.080 0.000 2.153 308 E HA -0.194 4.336 4.350 0.301 0.000 0.194 308 E C 1.803 178.409 176.600 0.010 0.000 0.988 308 E CA 1.845 58.264 56.400 0.032 0.000 0.811 308 E CB -0.229 29.624 29.700 0.255 0.000 0.746 308 E HN 0.609 nan 8.360 nan 0.000 0.466 309 E N -0.023 120.213 120.200 0.060 0.000 2.204 309 E HA -0.169 4.361 4.350 0.301 0.000 0.195 309 E C 1.946 178.541 176.600 -0.008 0.000 0.990 309 E CA 1.064 57.489 56.400 0.042 0.000 0.821 309 E CB -0.025 29.708 29.700 0.056 0.000 0.750 309 E HN 0.431 nan 8.360 nan 0.000 0.477 310 E N 0.375 120.549 120.200 -0.043 0.000 2.076 310 E HA -0.073 4.457 4.350 0.301 0.000 0.190 310 E C 2.089 178.608 176.600 -0.135 0.000 0.979 310 E CA 0.482 56.844 56.400 -0.063 0.000 0.807 310 E CB 0.113 29.806 29.700 -0.012 0.000 0.761 310 E HN 0.220 nan 8.360 nan 0.000 0.454 311 L N 0.512 121.576 121.223 -0.266 0.000 2.217 311 L HA -0.047 4.474 4.340 0.301 0.000 0.211 311 L C 2.373 179.179 176.870 -0.108 0.000 1.107 311 L CA 0.500 55.200 54.840 -0.234 0.000 0.783 311 L CB -0.307 41.547 42.059 -0.342 0.000 0.919 311 L HN 0.106 nan 8.230 nan 0.000 0.442 312 A N -0.034 122.739 122.820 -0.077 0.000 2.225 312 A HA -0.157 4.343 4.320 0.301 0.000 0.215 312 A C 2.127 179.688 177.584 -0.038 0.000 1.164 312 A CA 1.020 53.032 52.037 -0.040 0.000 0.710 312 A CB -0.382 18.607 19.000 -0.017 0.000 0.780 312 A HN 0.330 nan 8.150 nan 0.000 0.473 313 K N 0.064 120.438 120.400 -0.044 0.000 2.362 313 K HA -0.089 4.412 4.320 0.301 0.000 0.200 313 K C 0.080 176.651 176.600 -0.050 0.000 1.046 313 K CA 0.602 56.865 56.287 -0.039 0.000 0.952 313 K CB 0.031 32.511 32.500 -0.033 0.000 0.753 313 K HN 0.425 nan 8.250 nan 0.000 0.466 314 D N 1.009 121.376 120.400 -0.054 0.000 2.313 314 D HA 0.045 4.865 4.640 0.301 0.000 0.239 314 D C -1.649 174.603 176.300 -0.080 0.000 1.142 314 D CA -2.380 51.577 54.000 -0.072 0.000 0.847 314 D CB 1.528 42.295 40.800 -0.055 0.000 1.082 314 D HN -0.087 nan 8.370 nan 0.000 0.480 315 P HA -0.110 nan 4.420 nan 0.000 0.222 315 P C 1.029 178.257 177.300 -0.121 0.000 1.147 315 P CA 0.709 63.749 63.100 -0.100 0.000 0.790 315 P CB 0.577 32.212 31.700 -0.107 0.000 0.780 316 R N -0.626 119.749 120.500 -0.210 0.000 2.073 316 R HA 0.002 4.523 4.340 0.301 0.000 0.229 316 R C 2.429 178.729 176.300 -0.001 0.000 1.120 316 R CA 0.943 56.861 56.100 -0.303 0.000 0.967 316 R CB -0.574 29.207 30.300 -0.864 0.000 0.862 316 R HN 0.161 nan 8.270 nan 0.000 0.436 317 I N 0.937 121.545 120.570 0.065 0.000 2.315 317 I HA -0.142 4.209 4.170 0.301 0.000 0.248 317 I C 2.471 178.627 176.117 0.065 0.000 1.117 317 I CA 1.157 62.549 61.300 0.154 0.000 1.404 317 I CB -1.335 36.719 38.000 0.090 0.000 1.071 317 I HN 0.132 nan 8.210 nan 0.000 0.419 318 A N 0.925 123.752 122.820 0.011 0.000 1.972 318 A HA -0.093 4.408 4.320 0.301 0.000 0.219 318 A C 2.560 180.141 177.584 -0.004 0.000 1.169 318 A CA 1.850 53.882 52.037 -0.008 0.000 0.635 318 A CB -0.596 18.390 19.000 -0.022 0.000 0.810 318 A HN 0.412 nan 8.150 nan 0.000 0.446 319 A N -1.058 121.768 122.820 0.011 0.000 1.872 319 A HA -0.034 4.467 4.320 0.301 0.000 0.214 319 A C 2.292 179.897 177.584 0.036 0.000 1.187 319 A CA 2.124 54.171 52.037 0.016 0.000 0.614 319 A CB -1.251 17.761 19.000 0.020 0.000 0.826 319 A HN 0.403 nan 8.150 nan 0.000 0.442 320 T N -0.171 114.437 114.554 0.090 0.000 2.665 320 T HA -0.229 4.302 4.350 0.301 0.000 0.268 320 T C 1.925 176.643 174.700 0.030 0.000 1.035 320 T CA 2.109 64.261 62.100 0.086 0.000 1.151 320 T CB -0.297 68.648 68.868 0.128 0.000 0.862 320 T HN 0.433 nan 8.240 nan 0.000 0.438 321 M N 1.263 120.865 119.600 0.003 0.000 2.175 321 M HA 0.025 4.686 4.480 0.301 0.000 0.264 321 M C 2.080 178.320 176.300 -0.100 0.000 1.063 321 M CA 1.519 56.787 55.300 -0.053 0.000 1.119 321 M CB -0.409 32.130 32.600 -0.103 0.000 1.377 321 M HN 0.257 nan 8.290 nan 0.000 0.415 322 E N -0.523 119.632 120.200 -0.074 0.000 2.072 322 E HA -0.215 4.316 4.350 0.301 0.000 0.191 322 E C 1.628 178.174 176.600 -0.091 0.000 0.985 322 E CA 1.288 57.637 56.400 -0.086 0.000 0.801 322 E CB -0.083 29.583 29.700 -0.055 0.000 0.750 322 E HN 0.560 nan 8.360 nan 0.000 0.452 323 N N 0.291 118.957 118.700 -0.057 0.000 2.188 323 N HA -0.112 4.808 4.740 0.301 0.000 0.184 323 N C 1.640 177.114 175.510 -0.060 0.000 1.018 323 N CA 1.123 54.144 53.050 -0.048 0.000 0.858 323 N CB -0.175 38.299 38.487 -0.020 0.000 0.989 323 N HN 0.216 nan 8.380 nan 0.000 0.426 324 A N 1.189 123.973 122.820 -0.059 0.000 1.898 324 A HA -0.128 4.372 4.320 0.301 0.000 0.216 324 A C 2.122 179.537 177.584 -0.282 0.000 1.181 324 A CA 1.091 53.097 52.037 -0.053 0.000 0.620 324 A CB -0.470 18.569 19.000 0.065 0.000 0.819 324 A HN 0.307 nan 8.150 nan 0.000 0.442 325 Q N -0.510 119.028 119.800 -0.438 0.000 2.224 325 Q HA -0.085 4.436 4.340 0.301 0.000 0.203 325 Q C 1.592 177.377 176.000 -0.359 0.000 0.970 325 Q CA 1.355 56.754 55.803 -0.673 0.000 0.865 325 Q CB -0.096 28.335 28.738 -0.512 0.000 0.922 325 Q HN 0.596 nan 8.270 nan 0.000 0.445 326 K N -0.036 120.240 120.400 -0.206 0.000 2.426 326 K HA 0.065 4.565 4.320 0.301 0.000 0.193 326 K C 0.851 177.402 176.600 -0.081 0.000 1.028 326 K CA 0.172 56.387 56.287 -0.120 0.000 1.047 326 K CB 0.480 32.929 32.500 -0.084 0.000 0.821 326 K HN 0.124 nan 8.250 nan 0.000 0.513 327 G N 0.971 109.725 108.800 -0.078 0.000 2.543 327 G HA2 0.097 4.238 3.960 0.301 0.000 0.267 327 G HA3 0.097 4.238 3.960 0.301 0.000 0.267 327 G C -1.131 173.802 174.900 0.055 0.000 1.406 327 G CA -0.374 44.722 45.100 -0.006 0.000 1.048 327 G HN 0.109 nan 8.290 nan 0.000 0.548 328 E N -0.196 120.089 120.200 0.142 0.000 2.185 328 E HA 0.278 4.809 4.350 0.301 0.000 0.261 328 E C -0.264 176.573 176.600 0.396 0.000 0.879 328 E CA -0.799 55.753 56.400 0.252 0.000 0.756 328 E CB 1.043 30.910 29.700 0.278 0.000 1.152 328 E HN 0.116 nan 8.360 nan 0.000 0.416 329 I N 4.636 125.394 120.570 0.314 0.000 2.741 329 I HA -0.063 4.287 4.170 0.301 0.000 0.288 329 I C 0.924 177.256 176.117 0.357 0.000 1.192 329 I CA 0.586 62.064 61.300 0.296 0.000 1.426 329 I CB 0.179 38.253 38.000 0.123 0.000 1.367 329 I HN 0.783 nan 8.210 nan 0.000 0.563 330 M N 9.127 128.952 119.600 0.374 0.000 2.269 330 M HA 0.122 4.783 4.480 0.301 0.000 0.350 330 M C -2.116 174.244 176.300 0.101 0.000 1.429 330 M CA -1.028 54.322 55.300 0.082 0.000 1.063 330 M CB 0.445 33.050 32.600 0.009 0.000 1.841 330 M HN 0.249 nan 8.290 nan 0.000 0.455 331 P HA 0.033 nan 4.420 nan 0.000 0.268 331 P C -0.806 176.387 177.300 -0.178 0.000 1.204 331 P CA 0.244 63.128 63.100 -0.360 0.000 0.768 331 P CB 0.198 31.450 31.700 -0.747 0.000 0.842 332 N N 2.795 121.487 118.700 -0.012 0.000 2.270 332 N HA 0.063 4.983 4.740 0.301 0.000 0.198 332 N C 0.525 176.077 175.510 0.068 0.000 1.117 332 N CA -0.271 52.822 53.050 0.071 0.000 0.845 332 N CB -0.111 38.525 38.487 0.248 0.000 0.980 332 N HN 0.354 nan 8.380 nan 0.000 0.486 333 I N -3.003 117.529 120.570 -0.063 0.000 2.834 333 I HA 0.405 4.755 4.170 0.301 0.000 0.305 333 I C -1.683 174.381 176.117 -0.087 0.000 1.008 333 I CA -2.236 59.041 61.300 -0.039 0.000 1.273 333 I CB 0.882 38.756 38.000 -0.209 0.000 1.432 333 I HN -0.300 nan 8.210 nan 0.000 0.557 334 P HA -0.163 nan 4.420 nan 0.000 0.216 334 P C 1.120 178.399 177.300 -0.035 0.000 1.153 334 P CA 1.454 64.543 63.100 -0.019 0.000 0.858 334 P CB 0.046 31.750 31.700 0.007 0.000 0.789 335 Q N -1.744 117.984 119.800 -0.120 0.000 2.291 335 Q HA -0.113 4.408 4.340 0.301 0.000 0.206 335 Q C 2.001 178.069 176.000 0.113 0.000 0.976 335 Q CA 1.009 56.782 55.803 -0.050 0.000 0.875 335 Q CB -0.972 27.642 28.738 -0.207 0.000 0.927 335 Q HN 0.192 nan 8.270 nan 0.000 0.450 336 M N -0.167 119.436 119.600 0.006 0.000 2.346 336 M HA -0.136 4.525 4.480 0.301 0.000 0.263 336 M C 1.421 177.821 176.300 0.167 0.000 1.064 336 M CA 1.320 56.666 55.300 0.077 0.000 1.083 336 M CB -0.166 32.366 32.600 -0.114 0.000 1.399 336 M HN 0.107 nan 8.290 nan 0.000 0.435 337 S N 0.225 116.049 115.700 0.206 0.000 2.355 337 S HA -0.040 4.611 4.470 0.301 0.000 0.222 337 S C 2.112 176.882 174.600 0.283 0.000 1.031 337 S CA 1.162 59.531 58.200 0.282 0.000 0.993 337 S CB -0.895 62.406 63.200 0.170 0.000 0.859 337 S HN 0.669 nan 8.310 nan 0.000 0.453 338 A N 1.417 124.369 122.820 0.221 0.000 1.908 338 A HA -0.076 4.425 4.320 0.301 0.000 0.218 338 A C 1.894 179.611 177.584 0.221 0.000 1.181 338 A CA 1.498 53.658 52.037 0.206 0.000 0.627 338 A CB -0.933 18.174 19.000 0.179 0.000 0.818 338 A HN 0.479 nan 8.150 nan 0.000 0.445 339 F N -0.761 119.211 119.950 0.036 0.000 2.069 339 F HA -0.226 4.479 4.527 0.298 0.000 0.298 339 F C 2.075 177.811 175.800 -0.106 0.000 1.113 339 F CA 1.967 59.871 58.000 -0.160 0.000 1.214 339 F CB -0.590 38.159 39.000 -0.419 0.000 0.978 339 F HN 0.411 nan 8.300 nan 0.000 0.474 340 W N -1.120 120.240 121.300 0.101 0.000 2.333 340 W HA -0.284 4.537 4.660 0.267 0.000 0.316 340 W C 2.544 179.021 176.519 -0.069 0.000 1.215 340 W CA 1.511 58.842 57.345 -0.023 0.000 1.278 340 W CB -1.121 28.397 29.460 0.096 0.000 1.154 340 W HN 0.175 nan 8.180 nan 0.000 0.486 341 Y N 0.861 121.272 120.300 0.186 0.000 2.181 341 Y HA -0.235 4.495 4.550 0.300 0.000 0.288 341 Y C 2.294 178.204 175.900 0.016 0.000 1.146 341 Y CA 2.082 60.236 58.100 0.091 0.000 1.164 341 Y CB -0.828 37.680 38.460 0.080 0.000 0.982 341 Y HN -0.075 nan 8.280 nan 0.000 0.515 342 A N -0.971 121.936 122.820 0.144 0.000 1.898 342 A HA -0.106 4.394 4.320 0.301 0.000 0.216 342 A C 2.284 179.795 177.584 -0.122 0.000 1.181 342 A CA 1.834 53.894 52.037 0.038 0.000 0.620 342 A CB -1.185 17.829 19.000 0.023 0.000 0.819 342 A HN 0.300 nan 8.150 nan 0.000 0.442 343 V N 0.104 119.858 119.914 -0.267 0.000 2.453 343 V HA -0.203 4.097 4.120 0.301 0.000 0.247 343 V C 2.590 178.623 176.094 -0.102 0.000 1.048 343 V CA 2.045 64.186 62.300 -0.266 0.000 1.049 343 V CB -0.847 30.619 31.823 -0.594 0.000 0.672 343 V HN 0.676 nan 8.190 nan 0.000 0.457 344 R N 0.208 120.658 120.500 -0.084 0.000 2.083 344 R HA -0.187 4.334 4.340 0.301 0.000 0.237 344 R C 2.355 178.591 176.300 -0.107 0.000 1.137 344 R CA 2.273 58.340 56.100 -0.055 0.000 0.951 344 R CB -0.581 29.658 30.300 -0.102 0.000 0.851 344 R HN 0.491 nan 8.270 nan 0.000 0.434 345 T N 0.684 115.121 114.554 -0.195 0.000 2.720 345 T HA -0.133 4.398 4.350 0.301 0.000 0.268 345 T C 1.802 176.459 174.700 -0.072 0.000 1.037 345 T CA 1.449 63.455 62.100 -0.157 0.000 1.144 345 T CB -0.333 68.430 68.868 -0.175 0.000 0.864 345 T HN 0.504 nan 8.240 nan 0.000 0.444 346 A N 0.946 123.732 122.820 -0.056 0.000 1.877 346 A HA -0.057 4.444 4.320 0.301 0.000 0.216 346 A C 2.600 180.176 177.584 -0.013 0.000 1.186 346 A CA 1.500 53.521 52.037 -0.027 0.000 0.620 346 A CB -1.065 17.921 19.000 -0.024 0.000 0.822 346 A HN 0.347 nan 8.150 nan 0.000 0.443 347 V N 0.185 120.099 119.914 0.000 0.000 2.295 347 V HA -0.274 4.026 4.120 0.301 0.000 0.246 347 V C 2.418 178.512 176.094 0.000 0.000 1.049 347 V CA 2.082 64.393 62.300 0.019 0.000 1.024 347 V CB -0.682 31.180 31.823 0.064 0.000 0.648 347 V HN 0.566 nan 8.190 nan 0.000 0.447 348 I N 0.393 120.957 120.570 -0.011 0.000 2.394 348 I HA -0.197 4.153 4.170 0.301 0.000 0.251 348 I C 2.261 178.364 176.117 -0.023 0.000 1.136 348 I CA 1.248 62.535 61.300 -0.021 0.000 1.425 348 I CB -0.378 37.602 38.000 -0.033 0.000 1.079 348 I HN 0.368 nan 8.210 nan 0.000 0.425 349 N N 0.992 119.679 118.700 -0.022 0.000 2.216 349 N HA -0.056 4.865 4.740 0.301 0.000 0.183 349 N C 1.848 177.349 175.510 -0.016 0.000 1.017 349 N CA 1.453 54.492 53.050 -0.018 0.000 0.861 349 N CB -0.301 38.178 38.487 -0.015 0.000 0.986 349 N HN 0.293 nan 8.380 nan 0.000 0.428 350 A N 0.364 123.175 122.820 -0.015 0.000 2.014 350 A HA 0.191 4.691 4.320 0.301 0.000 0.218 350 A C 2.190 179.761 177.584 -0.021 0.000 1.163 350 A CA 1.523 53.551 52.037 -0.015 0.000 0.652 350 A CB -0.509 18.484 19.000 -0.012 0.000 0.808 350 A HN 0.287 nan 8.150 nan 0.000 0.449 351 A N 0.134 122.940 122.820 -0.024 0.000 1.970 351 A HA 0.026 4.526 4.320 0.301 0.000 0.216 351 A C 2.389 179.954 177.584 -0.032 0.000 1.170 351 A CA 1.855 53.873 52.037 -0.032 0.000 0.645 351 A CB -0.607 18.372 19.000 -0.035 0.000 0.816 351 A HN 0.875 nan 8.150 nan 0.000 0.447 352 S N -2.554 113.130 115.700 -0.027 0.000 2.501 352 S HA 0.386 5.037 4.470 0.301 0.000 0.220 352 S C 1.510 176.097 174.600 -0.022 0.000 0.997 352 S CA 1.182 59.367 58.200 -0.025 0.000 0.919 352 S CB 0.132 63.318 63.200 -0.022 0.000 0.778 352 S HN 1.783 nan 8.310 nan 0.000 0.523 353 G N 1.937 110.725 108.800 -0.020 0.000 2.238 353 G HA2 -0.326 3.815 3.960 0.301 0.000 0.217 353 G HA3 -0.326 3.815 3.960 0.301 0.000 0.217 353 G C 0.915 175.808 174.900 -0.012 0.000 0.996 353 G CA 0.460 45.550 45.100 -0.016 0.000 0.632 353 G HN 0.556 nan 8.290 nan 0.000 0.503 354 R N 0.817 121.310 120.500 -0.011 0.000 2.174 354 R HA -0.040 4.480 4.340 0.301 0.000 0.253 354 R C 1.014 177.311 176.300 -0.005 0.000 1.165 354 R CA 2.606 58.702 56.100 -0.008 0.000 0.984 354 R CB -0.163 30.132 30.300 -0.008 0.000 0.873 354 R HN 0.586 nan 8.270 nan 0.000 0.456 355 Q N -1.844 117.952 119.800 -0.006 0.000 2.534 355 Q HA 0.229 4.750 4.340 0.301 0.000 0.290 355 Q C -1.125 174.871 176.000 -0.006 0.000 0.991 355 Q CA -0.310 55.490 55.803 -0.004 0.000 0.783 355 Q CB 2.249 30.986 28.738 -0.002 0.000 1.470 355 Q HN 0.284 nan 8.270 nan 0.000 0.406 356 T N -2.768 111.784 114.554 -0.003 0.000 2.847 356 T HA 0.299 4.830 4.350 0.301 0.000 0.279 356 T C 1.168 175.866 174.700 -0.003 0.000 0.984 356 T CA -0.576 61.521 62.100 -0.004 0.000 0.988 356 T CB 0.668 69.535 68.868 -0.001 0.000 1.040 356 T HN 0.293 nan 8.240 nan 0.000 0.528 357 V N 1.248 121.160 119.914 -0.003 0.000 2.307 357 V HA -0.107 4.194 4.120 0.301 0.000 0.245 357 V C 2.510 178.605 176.094 0.001 0.000 1.045 357 V CA 2.199 64.498 62.300 -0.003 0.000 1.024 357 V CB -1.047 30.774 31.823 -0.002 0.000 0.651 357 V HN 0.916 nan 8.190 nan 0.000 0.449 358 D N -0.028 120.374 120.400 0.003 0.000 2.123 358 D HA -0.219 4.601 4.640 0.301 0.000 0.196 358 D C 2.226 178.529 176.300 0.005 0.000 0.992 358 D CA 1.681 55.684 54.000 0.005 0.000 0.833 358 D CB -0.105 40.699 40.800 0.007 0.000 0.954 358 D HN 0.791 nan 8.370 nan 0.000 0.455 359 E N 0.417 120.620 120.200 0.004 0.000 2.076 359 E HA -0.039 4.492 4.350 0.301 0.000 0.190 359 E C 2.083 178.686 176.600 0.005 0.000 0.979 359 E CA 0.890 57.293 56.400 0.006 0.000 0.807 359 E CB -0.189 29.514 29.700 0.005 0.000 0.761 359 E HN 0.167 nan 8.360 nan 0.000 0.454 360 A N 2.024 124.845 122.820 0.002 0.000 1.883 360 A HA -0.128 4.373 4.320 0.301 0.000 0.217 360 A C 2.338 179.922 177.584 0.000 0.000 1.186 360 A CA 1.484 53.522 52.037 0.000 0.000 0.624 360 A CB -0.820 18.178 19.000 -0.003 0.000 0.822 360 A HN 0.304 nan 8.150 nan 0.000 0.444 361 L N -0.897 120.326 121.223 0.001 0.000 2.156 361 L HA -0.141 4.380 4.340 0.301 0.000 0.208 361 L C 2.580 179.451 176.870 0.002 0.000 1.095 361 L CA 1.629 56.469 54.840 0.001 0.000 0.770 361 L CB -0.370 41.691 42.059 0.003 0.000 0.914 361 L HN 0.490 nan 8.230 nan 0.000 0.439 362 K N 0.347 120.750 120.400 0.005 0.000 2.026 362 K HA -0.198 4.303 4.320 0.301 0.000 0.208 362 K C 1.601 178.208 176.600 0.011 0.000 1.048 362 K CA 1.819 58.111 56.287 0.008 0.000 0.929 362 K CB 0.061 32.566 32.500 0.009 0.000 0.713 362 K HN 0.189 nan 8.250 nan 0.000 0.439 363 D N 0.448 120.855 120.400 0.013 0.000 2.117 363 D HA -0.117 4.704 4.640 0.301 0.000 0.198 363 D C 1.802 178.115 176.300 0.021 0.000 0.982 363 D CA 1.319 55.331 54.000 0.019 0.000 0.828 363 D CB -0.302 40.511 40.800 0.021 0.000 0.967 363 D HN 0.363 nan 8.370 nan 0.000 0.464 364 A N 0.826 123.652 122.820 0.009 0.000 1.883 364 A HA -0.271 4.229 4.320 0.301 0.000 0.217 364 A C 2.187 179.771 177.584 0.001 0.000 1.186 364 A CA 2.130 54.166 52.037 -0.003 0.000 0.624 364 A CB -0.828 18.150 19.000 -0.036 0.000 0.822 364 A HN 0.188 nan 8.150 nan 0.000 0.444 365 Q N -0.399 119.401 119.800 0.000 0.000 2.135 365 Q HA -0.147 4.374 4.340 0.301 0.000 0.204 365 Q C 1.963 177.977 176.000 0.023 0.000 0.981 365 Q CA 2.647 58.452 55.803 0.004 0.000 0.856 365 Q CB -0.846 27.893 28.738 0.000 0.000 0.902 365 Q HN 0.585 nan 8.270 nan 0.000 0.425 366 T N -0.007 114.563 114.554 0.026 0.000 2.777 366 T HA -0.070 4.460 4.350 0.301 0.000 0.266 366 T C 1.681 176.407 174.700 0.044 0.000 1.040 366 T CA 1.376 63.497 62.100 0.034 0.000 1.141 366 T CB -0.137 68.749 68.868 0.030 0.000 0.868 366 T HN 0.321 nan 8.240 nan 0.000 0.444 367 R N 0.308 120.836 120.500 0.047 0.000 2.075 367 R HA 0.088 4.609 4.340 0.301 0.000 0.232 367 R C 2.429 178.773 176.300 0.073 0.000 1.126 367 R CA 1.122 57.257 56.100 0.058 0.000 0.963 367 R CB -0.417 29.925 30.300 0.071 0.000 0.858 367 R HN 0.395 nan 8.270 nan 0.000 0.435 368 I N 0.348 120.963 120.570 0.076 0.000 2.252 368 I HA -0.207 4.144 4.170 0.301 0.000 0.245 368 I C 2.031 178.236 176.117 0.147 0.000 1.102 368 I CA 1.520 62.889 61.300 0.116 0.000 1.385 368 I CB -0.438 37.611 38.000 0.082 0.000 1.064 368 I HN 0.262 nan 8.210 nan 0.000 0.414 369 T N -1.894 112.726 114.554 0.111 0.000 3.169 369 T HA 0.088 4.618 4.350 0.301 0.000 0.250 369 T C 0.788 175.545 174.700 0.095 0.000 1.111 369 T CA -0.247 61.927 62.100 0.122 0.000 1.010 369 T CB -0.106 68.821 68.868 0.098 0.000 0.984 369 T HN -0.046 nan 8.240 nan 0.000 0.537 370 K N 0.000 120.450 120.400 0.083 0.000 2.780 370 K HA 0.000 4.501 4.320 0.301 0.000 0.191 370 K CA 0.000 56.324 56.287 0.062 0.000 0.838 370 K CB 0.000 32.531 32.500 0.052 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543