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 3d98_1_A DATA FIRST_RESID 2 DATA SEQUENCE TFPGDTAVLV LAAGPGTRMR SDTPKVLHTL AGRSMLSHVL HAIAKLAPQR DATA SEQUENCE LIVVLGHDHQ RIAPLVGELA DTLGRTIDVA LQDRPLGTGH AVLCGLSALP DATA SEQUENCE DDYAGNVVVT SGDTPLLDAD TLADLIATHR AVSAAVTVLT TTLDDPFGYG DATA SEQUENCE RILRTQDHEV MAIVEQTDAT PSQREIREVN AGVYAFDIAA LRSALSRLSS DATA SEQUENCE NNAQQELYLT DVIAILRSDG QTVHASHVDD SALVAGVNNR VQLAELASEL DATA SEQUENCE NRRVVAAHQL AGVTVVDPAT TWIDVDVTIG RDTVIHPGTQ LLGRTQIGGR DATA SEQUENCE CVVGPDTTLT DVAVGDGASV VRTHGSSSSI GDGAAVGPFT YLRPGTALGA DATA SEQUENCE DGKLGAFVEV KNSTIGTGTK VPHLTYVGDA DIGEYSNIGA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.702 174.700 0.003 0.000 1.109 2 T CA 0.000 62.041 62.100 -0.099 0.000 1.349 2 T CB 0.000 68.816 68.868 -0.086 0.000 0.612 3 F N 2.621 122.585 119.950 0.023 0.000 2.628 3 F HA 0.335 4.864 4.527 0.002 0.000 0.362 3 F C -0.925 174.892 175.800 0.029 0.000 1.148 3 F CA -1.079 56.938 58.000 0.028 0.000 1.352 3 F CB -0.355 38.665 39.000 0.035 0.000 1.081 3 F HN 0.466 nan 8.300 nan 0.000 0.605 4 P HA 0.111 nan 4.420 nan 0.000 0.215 4 P C 0.128 177.486 177.300 0.097 0.000 1.157 4 P CA 1.318 64.501 63.100 0.138 0.000 0.859 4 P CB -0.094 31.669 31.700 0.105 0.000 0.786 5 G N -1.031 107.814 108.800 0.074 0.000 2.716 5 G HA2 0.057 4.020 3.960 0.003 0.000 0.686 5 G HA3 0.057 4.020 3.960 0.003 0.000 0.686 5 G C -0.303 174.603 174.900 0.010 0.000 1.337 5 G CA -0.433 44.693 45.100 0.043 0.000 0.829 5 G HN 0.465 nan 8.290 nan 0.000 0.599 6 D N 1.156 121.546 120.400 -0.016 0.000 2.470 6 D HA 0.585 5.227 4.640 0.003 0.000 0.226 6 D C 0.994 177.339 176.300 0.074 0.000 1.196 6 D CA 0.671 54.688 54.000 0.028 0.000 0.979 6 D CB -0.138 40.654 40.800 -0.013 0.000 1.059 6 D HN 0.848 nan 8.370 nan 0.000 0.515 7 T N 0.660 115.212 114.554 -0.003 0.000 2.851 7 T HA 0.553 4.905 4.350 0.003 0.000 0.298 7 T C 0.387 175.044 174.700 -0.071 0.000 0.977 7 T CA -0.134 61.886 62.100 -0.133 0.000 1.126 7 T CB 1.369 69.912 68.868 -0.543 0.000 0.916 7 T HN 0.729 nan 8.240 nan 0.000 0.529 8 A N 3.295 126.099 122.820 -0.027 0.000 2.303 8 A HA 0.671 4.993 4.320 0.003 0.000 0.320 8 A C -0.387 177.135 177.584 -0.103 0.000 1.192 8 A CA -0.714 51.271 52.037 -0.088 0.000 0.821 8 A CB 0.844 19.702 19.000 -0.235 0.000 1.188 8 A HN 0.689 nan 8.150 nan 0.000 0.492 9 V N 3.667 123.537 119.914 -0.074 0.000 2.370 9 V HA 0.331 4.453 4.120 0.003 0.000 0.283 9 V C -0.650 175.448 176.094 0.006 0.000 1.023 9 V CA -0.480 61.809 62.300 -0.018 0.000 0.857 9 V CB 1.109 32.960 31.823 0.047 0.000 0.985 9 V HN 0.728 nan 8.190 nan 0.000 0.443 10 L N 5.897 127.138 121.223 0.029 0.000 2.264 10 L HA 0.463 4.805 4.340 0.003 0.000 0.289 10 L C -0.044 176.868 176.870 0.069 0.000 1.044 10 L CA 0.165 55.028 54.840 0.037 0.000 0.807 10 L CB 1.671 43.752 42.059 0.037 0.000 1.192 10 L HN 0.431 nan 8.230 nan 0.000 0.425 11 V N 5.604 125.554 119.914 0.060 0.000 2.350 11 V HA 0.334 4.456 4.120 0.003 0.000 0.276 11 V C 0.180 176.315 176.094 0.068 0.000 1.028 11 V CA -0.600 61.744 62.300 0.072 0.000 0.860 11 V CB 1.306 33.170 31.823 0.068 0.000 0.990 11 V HN 0.444 nan 8.190 nan 0.000 0.453 12 L N 5.015 126.285 121.223 0.078 0.000 2.268 12 L HA 0.646 4.988 4.340 0.003 0.000 0.289 12 L C 0.534 177.444 176.870 0.066 0.000 1.064 12 L CA -0.149 54.734 54.840 0.072 0.000 0.824 12 L CB 1.017 43.127 42.059 0.084 0.000 1.202 12 L HN 0.743 nan 8.230 nan 0.000 0.433 13 A N 2.957 125.814 122.820 0.062 0.000 3.365 13 A HA 0.641 4.963 4.320 0.003 0.000 0.258 13 A C 0.588 178.215 177.584 0.071 0.000 0.964 13 A CA 0.052 52.128 52.037 0.065 0.000 0.988 13 A CB 0.587 19.629 19.000 0.069 0.000 1.193 13 A HN 0.729 nan 8.150 nan 0.000 0.508 14 A N -0.480 122.379 122.820 0.064 0.000 2.585 14 A HA 0.613 4.935 4.320 0.003 0.000 0.266 14 A C 0.969 178.597 177.584 0.073 0.000 1.178 14 A CA 0.550 52.630 52.037 0.072 0.000 0.966 14 A CB -0.019 19.008 19.000 0.046 0.000 1.170 14 A HN 1.074 nan 8.150 nan 0.000 0.558 15 G N 0.552 109.383 108.800 0.051 0.000 2.462 15 G HA2 0.571 4.533 3.960 0.003 0.000 0.319 15 G HA3 0.571 4.533 3.960 0.003 0.000 0.319 15 G C -3.017 171.888 174.900 0.007 0.000 1.171 15 G CA -1.514 43.591 45.100 0.008 0.000 0.920 15 G HN 0.098 nan 8.290 nan 0.000 0.499 16 P HA 0.291 nan 4.420 nan 0.000 0.292 16 P C 0.322 177.579 177.300 -0.072 0.000 1.287 16 P CA -0.297 62.703 63.100 -0.166 0.000 0.800 16 P CB 1.583 32.999 31.700 -0.473 0.000 0.945 17 G N 1.773 110.564 108.800 -0.015 0.000 3.581 17 G HA2 0.048 4.010 3.960 0.003 0.000 0.255 17 G HA3 0.048 4.010 3.960 0.003 0.000 0.255 17 G C 0.887 175.761 174.900 -0.042 0.000 1.121 17 G CA -0.212 44.865 45.100 -0.038 0.000 1.739 17 G HN 0.401 nan 8.290 nan 0.000 0.646 18 T N 0.528 115.053 114.554 -0.050 0.000 2.714 18 T HA -0.250 4.102 4.350 0.003 0.000 0.268 18 T C 2.356 177.041 174.700 -0.025 0.000 1.036 18 T CA 1.129 63.207 62.100 -0.037 0.000 1.148 18 T CB -0.074 68.766 68.868 -0.048 0.000 0.856 18 T HN 0.441 nan 8.240 nan 0.000 0.462 19 R N 0.029 120.511 120.500 -0.030 0.000 2.316 19 R HA 0.162 4.504 4.340 0.003 0.000 0.202 19 R C 2.150 178.428 176.300 -0.037 0.000 1.029 19 R CA 0.388 56.474 56.100 -0.023 0.000 1.018 19 R CB -0.156 30.138 30.300 -0.011 0.000 0.888 19 R HN 0.319 nan 8.270 nan 0.000 0.471 20 M N 0.268 119.830 119.600 -0.063 0.000 2.229 20 M HA -0.063 4.419 4.480 0.003 0.000 0.264 20 M C 0.355 176.632 176.300 -0.039 0.000 1.063 20 M CA 1.045 56.284 55.300 -0.102 0.000 1.114 20 M CB -0.343 32.121 32.600 -0.226 0.000 1.387 20 M HN 0.033 nan 8.290 nan 0.000 0.420 21 R N 0.532 121.026 120.500 -0.009 0.000 3.267 21 R HA -0.109 4.233 4.340 0.003 0.000 0.254 21 R C -0.136 176.190 176.300 0.044 0.000 0.993 21 R CA 0.581 56.691 56.100 0.016 0.000 0.670 21 R CB -2.666 27.641 30.300 0.012 0.000 1.125 21 R HN 0.422 nan 8.270 nan 0.000 0.434 22 S N -1.016 114.722 115.700 0.064 0.000 2.595 22 S HA 0.456 4.928 4.470 0.003 0.000 0.281 22 S C 0.271 174.933 174.600 0.104 0.000 1.117 22 S CA -0.789 57.481 58.200 0.116 0.000 0.873 22 S CB 1.635 64.986 63.200 0.252 0.000 1.108 22 S HN 0.161 nan 8.310 nan 0.000 0.477 23 D N 1.439 121.892 120.400 0.089 0.000 2.349 23 D HA 0.159 4.801 4.640 0.003 0.000 0.215 23 D C 0.050 176.393 176.300 0.072 0.000 1.016 23 D CA 0.630 54.670 54.000 0.066 0.000 0.870 23 D CB 0.242 41.064 40.800 0.036 0.000 0.917 23 D HN 0.430 nan 8.370 nan 0.000 0.524 24 T N 2.295 116.920 114.554 0.119 0.000 2.837 24 T HA 0.347 4.699 4.350 0.003 0.000 0.285 24 T C -2.494 172.340 174.700 0.224 0.000 0.984 24 T CA -1.487 60.684 62.100 0.118 0.000 1.049 24 T CB 1.981 70.849 68.868 0.001 0.000 0.947 24 T HN -0.165 nan 8.240 nan 0.000 0.472 25 P HA 0.125 nan 4.420 nan 0.000 0.268 25 P C 0.871 178.295 177.300 0.206 0.000 1.204 25 P CA -0.315 62.875 63.100 0.150 0.000 0.768 25 P CB 0.667 32.423 31.700 0.093 0.000 0.842 26 K N 3.362 123.825 120.400 0.105 0.000 2.032 26 K HA -0.228 4.094 4.320 0.003 0.000 0.218 26 K C 1.403 178.064 176.600 0.103 0.000 1.054 26 K CA 2.605 58.892 56.287 0.000 0.000 0.941 26 K CB -0.674 31.798 32.500 -0.046 0.000 0.720 26 K HN 0.329 nan 8.250 nan 0.000 0.449 27 V N -0.870 119.106 119.914 0.104 0.000 3.241 27 V HA -0.081 4.041 4.120 0.003 0.000 0.269 27 V C 1.660 177.834 176.094 0.133 0.000 1.151 27 V CA 1.010 63.374 62.300 0.107 0.000 1.158 27 V CB -0.331 31.546 31.823 0.090 0.000 0.764 27 V HN 0.160 nan 8.190 nan 0.000 0.508 28 L N -0.251 121.070 121.223 0.163 0.000 2.558 28 L HA 0.370 4.712 4.340 0.003 0.000 0.225 28 L C 0.971 177.925 176.870 0.140 0.000 1.128 28 L CA 0.288 55.206 54.840 0.130 0.000 0.868 28 L CB -1.253 40.860 42.059 0.090 0.000 1.006 28 L HN 0.414 nan 8.230 nan 0.000 0.454 29 H N -0.573 118.523 119.070 0.043 0.000 2.790 29 H HA 0.323 4.881 4.556 0.003 0.000 0.358 29 H C 0.754 176.115 175.328 0.055 0.000 1.103 29 H CA 0.089 56.161 56.048 0.039 0.000 1.426 29 H CB 0.500 30.283 29.762 0.034 0.000 1.424 29 H HN 0.102 nan 8.280 nan 0.000 0.599 30 T N 0.371 114.991 114.554 0.110 0.000 2.952 30 T HA 0.564 4.916 4.350 0.003 0.000 0.286 30 T C -0.720 174.051 174.700 0.119 0.000 1.024 30 T CA -0.990 61.168 62.100 0.097 0.000 1.029 30 T CB 1.323 70.210 68.868 0.032 0.000 1.094 30 T HN 0.319 nan 8.240 nan 0.000 0.515 31 L N 1.480 122.803 121.223 0.168 0.000 2.661 31 L HA 0.598 4.940 4.340 0.003 0.000 0.263 31 L C 0.307 177.343 176.870 0.277 0.000 0.956 31 L CA 0.687 55.640 54.840 0.188 0.000 0.918 31 L CB 0.791 42.943 42.059 0.155 0.000 1.280 31 L HN 1.488 nan 8.230 nan 0.000 0.416 32 A N 3.604 126.544 122.820 0.200 0.000 2.832 32 A HA 0.219 4.541 4.320 0.003 0.000 0.280 32 A C 1.639 179.319 177.584 0.160 0.000 1.464 32 A CA 1.637 53.801 52.037 0.212 0.000 0.804 32 A CB -2.199 16.936 19.000 0.224 0.000 1.020 32 A HN 2.695 nan 8.150 nan 0.000 0.563 33 G N -2.778 106.083 108.800 0.101 0.000 2.157 33 G HA2 -0.122 3.840 3.960 0.003 0.000 0.239 33 G HA3 -0.122 3.840 3.960 0.003 0.000 0.239 33 G C -0.036 174.839 174.900 -0.041 0.000 0.982 33 G CA 0.709 45.827 45.100 0.029 0.000 0.650 33 G HN 1.462 nan 8.290 nan 0.000 0.527 34 R N -0.179 120.291 120.500 -0.049 0.000 2.707 34 R HA 0.585 4.927 4.340 0.003 0.000 0.272 34 R C 0.267 176.540 176.300 -0.045 0.000 1.011 34 R CA -0.155 55.822 56.100 -0.206 0.000 0.893 34 R CB 1.472 31.346 30.300 -0.710 0.000 1.233 34 R HN 0.499 nan 8.270 nan 0.000 0.464 35 S N 1.224 116.916 115.700 -0.013 0.000 2.593 35 S HA 0.112 4.584 4.470 0.003 0.000 0.269 35 S C 1.460 176.173 174.600 0.188 0.000 1.334 35 S CA -0.524 57.731 58.200 0.092 0.000 1.015 35 S CB 0.703 63.944 63.200 0.068 0.000 0.912 35 S HN 0.639 nan 8.310 nan 0.000 0.541 36 M N 0.595 120.328 119.600 0.222 0.000 2.106 36 M HA -0.128 4.355 4.480 0.003 0.000 0.259 36 M C 2.059 178.478 176.300 0.198 0.000 1.068 36 M CA 1.545 56.985 55.300 0.234 0.000 1.100 36 M CB -0.833 31.855 32.600 0.148 0.000 1.351 36 M HN 0.764 nan 8.290 nan 0.000 0.404 37 L N -0.055 121.253 121.223 0.142 0.000 1.989 37 L HA -0.171 4.171 4.340 0.003 0.000 0.211 37 L C 2.649 179.594 176.870 0.125 0.000 1.071 37 L CA 2.140 57.050 54.840 0.118 0.000 0.749 37 L CB -0.950 41.164 42.059 0.092 0.000 0.890 37 L HN 0.230 nan 8.230 nan 0.000 0.431 38 S N -1.452 114.311 115.700 0.105 0.000 2.365 38 S HA -0.276 4.196 4.470 0.003 0.000 0.225 38 S C 2.092 176.794 174.600 0.169 0.000 1.039 38 S CA 1.435 59.711 58.200 0.126 0.000 1.033 38 S CB -0.516 62.692 63.200 0.013 0.000 0.887 38 S HN 0.666 nan 8.310 nan 0.000 0.447 39 H N 0.315 119.455 119.070 0.117 0.000 2.265 39 H HA -0.076 4.483 4.556 0.004 0.000 0.295 39 H C 2.384 177.784 175.328 0.120 0.000 1.084 39 H CA 1.914 58.012 56.048 0.084 0.000 1.261 39 H CB -0.915 28.876 29.762 0.048 0.000 1.360 39 H HN 0.297 nan 8.280 nan 0.000 0.487 40 V N 1.069 121.123 119.914 0.233 0.000 2.255 40 V HA -0.238 3.884 4.120 0.003 0.000 0.247 40 V C 2.779 178.957 176.094 0.140 0.000 1.051 40 V CA 1.415 63.810 62.300 0.158 0.000 1.018 40 V CB -0.655 31.243 31.823 0.126 0.000 0.641 40 V HN 0.175 nan 8.190 nan 0.000 0.445 41 L N -0.559 120.740 121.223 0.127 0.000 2.079 41 L HA -0.200 4.142 4.340 0.003 0.000 0.210 41 L C 2.316 179.208 176.870 0.037 0.000 1.081 41 L CA 1.958 56.839 54.840 0.068 0.000 0.752 41 L CB -1.398 40.679 42.059 0.031 0.000 0.896 41 L HN 0.444 nan 8.230 nan 0.000 0.433 42 H N -1.321 117.770 119.070 0.034 0.000 2.321 42 H HA -0.054 4.505 4.556 0.005 0.000 0.300 42 H C 2.128 177.471 175.328 0.025 0.000 1.087 42 H CA 1.627 57.688 56.048 0.022 0.000 1.319 42 H CB -0.106 29.662 29.762 0.010 0.000 1.379 42 H HN 0.356 nan 8.280 nan 0.000 0.501 43 A N 0.544 123.460 122.820 0.161 0.000 1.902 43 A HA -0.120 4.202 4.320 0.003 0.000 0.217 43 A C 2.387 179.988 177.584 0.030 0.000 1.181 43 A CA 1.433 53.517 52.037 0.079 0.000 0.623 43 A CB -0.652 18.391 19.000 0.071 0.000 0.818 43 A HN 0.357 nan 8.150 nan 0.000 0.443 44 I N -0.346 120.262 120.570 0.063 0.000 2.142 44 I HA -0.279 3.893 4.170 0.003 0.000 0.240 44 I C 3.051 179.209 176.117 0.068 0.000 1.078 44 I CA 1.057 62.409 61.300 0.087 0.000 1.343 44 I CB -0.572 37.505 38.000 0.129 0.000 1.046 44 I HN 0.367 nan 8.210 nan 0.000 0.405 45 A N 1.268 124.110 122.820 0.037 0.000 1.903 45 A HA -0.363 3.959 4.320 0.003 0.000 0.219 45 A C 2.550 180.136 177.584 0.003 0.000 1.191 45 A CA 3.132 55.176 52.037 0.012 0.000 0.638 45 A CB -1.176 17.792 19.000 -0.053 0.000 0.823 45 A HN 0.438 nan 8.150 nan 0.000 0.451 46 K N -0.496 119.895 120.400 -0.016 0.000 2.360 46 K HA 0.146 4.468 4.320 0.003 0.000 0.201 46 K C 1.706 178.257 176.600 -0.082 0.000 1.046 46 K CA 1.632 57.899 56.287 -0.032 0.000 0.940 46 K CB -0.936 31.553 32.500 -0.020 0.000 0.748 46 K HN 0.578 nan 8.250 nan 0.000 0.465 47 L N -1.582 119.553 121.223 -0.146 0.000 2.416 47 L HA 0.333 4.675 4.340 0.003 0.000 0.216 47 L C 1.281 178.152 176.870 0.003 0.000 1.098 47 L CA 0.434 55.092 54.840 -0.302 0.000 0.840 47 L CB 0.036 41.453 42.059 -1.070 0.000 0.981 47 L HN 0.432 nan 8.230 nan 0.000 0.462 48 A N 0.412 123.299 122.820 0.112 0.000 2.429 48 A HA -0.108 4.214 4.320 0.003 0.000 0.290 48 A C -2.046 175.703 177.584 0.275 0.000 1.439 48 A CA -0.392 51.741 52.037 0.159 0.000 0.731 48 A CB -2.136 16.920 19.000 0.093 0.000 1.138 48 A HN 0.217 nan 8.150 nan 0.000 0.384 49 P HA 0.347 nan 4.420 nan 0.000 0.271 49 P C 1.193 178.561 177.300 0.114 0.000 1.238 49 P CA 0.852 64.071 63.100 0.198 0.000 0.794 49 P CB 0.339 32.104 31.700 0.107 0.000 0.959 50 Q N 1.674 121.525 119.800 0.084 0.000 1.990 50 Q HA -0.099 4.243 4.340 0.003 0.000 0.200 50 Q C 1.275 177.313 176.000 0.064 0.000 0.980 50 Q CA 1.316 57.179 55.803 0.099 0.000 0.832 50 Q CB -0.389 28.451 28.738 0.170 0.000 0.897 50 Q HN 0.425 nan 8.270 nan 0.000 0.427 51 R N -1.028 119.484 120.500 0.020 0.000 2.720 51 R HA 0.792 5.134 4.340 0.003 0.000 0.272 51 R C -1.071 175.212 176.300 -0.028 0.000 0.991 51 R CA -0.842 55.233 56.100 -0.041 0.000 1.010 51 R CB 1.453 31.656 30.300 -0.161 0.000 1.141 51 R HN 0.471 nan 8.270 nan 0.000 0.494 52 L N 2.762 123.973 121.223 -0.021 0.000 2.482 52 L HA 0.513 4.855 4.340 0.003 0.000 0.269 52 L C -1.454 175.410 176.870 -0.010 0.000 0.967 52 L CA -0.508 54.332 54.840 0.001 0.000 0.851 52 L CB 1.370 43.445 42.059 0.027 0.000 1.242 52 L HN 0.546 nan 8.230 nan 0.000 0.404 53 I N 5.313 125.877 120.570 -0.010 0.000 2.476 53 I HA 0.295 4.467 4.170 0.003 0.000 0.281 53 I C -0.463 175.659 176.117 0.008 0.000 1.040 53 I CA -0.513 60.779 61.300 -0.013 0.000 1.094 53 I CB 2.041 40.017 38.000 -0.040 0.000 1.219 53 I HN 0.148 nan 8.210 nan 0.000 0.450 54 V N 7.055 126.980 119.914 0.017 0.000 2.461 54 V HA 0.257 4.379 4.120 0.003 0.000 0.275 54 V C 0.212 176.323 176.094 0.029 0.000 1.047 54 V CA -0.592 61.727 62.300 0.031 0.000 0.955 54 V CB 1.543 33.388 31.823 0.037 0.000 0.988 54 V HN 0.351 nan 8.190 nan 0.000 0.471 55 V N 7.052 126.988 119.914 0.035 0.000 2.385 55 V HA 0.330 4.452 4.120 0.003 0.000 0.269 55 V C 0.105 176.224 176.094 0.043 0.000 1.043 55 V CA -0.348 61.971 62.300 0.033 0.000 0.906 55 V CB 1.096 32.940 31.823 0.035 0.000 0.995 55 V HN 0.503 nan 8.190 nan 0.000 0.467 56 L N 3.789 125.036 121.223 0.039 0.000 2.397 56 L HA 0.995 5.337 4.340 0.003 0.000 0.266 56 L C 0.919 177.813 176.870 0.041 0.000 1.040 56 L CA 0.778 55.657 54.840 0.065 0.000 0.800 56 L CB 1.367 43.489 42.059 0.106 0.000 1.324 56 L HN 0.737 nan 8.230 nan 0.000 0.469 57 G N -2.122 106.731 108.800 0.088 0.000 3.141 57 G HA2 0.014 3.976 3.960 0.003 0.000 0.140 57 G HA3 0.014 3.976 3.960 0.003 0.000 0.140 57 G C -0.400 174.603 174.900 0.171 0.000 1.162 57 G CA -0.446 44.695 45.100 0.069 0.000 1.485 57 G HN 0.587 nan 8.290 nan 0.000 0.713 58 H N 2.147 121.256 119.070 0.064 0.000 3.157 58 H HA 0.163 4.722 4.556 0.004 0.000 0.299 58 H C 0.037 175.418 175.328 0.087 0.000 0.961 58 H CA 1.371 57.461 56.048 0.070 0.000 1.428 58 H CB 0.245 30.028 29.762 0.035 0.000 1.459 58 H HN 0.463 nan 8.280 nan 0.000 0.566 59 D N 2.468 122.710 120.400 -0.263 0.000 2.945 59 D HA -0.248 4.394 4.640 0.003 0.000 0.225 59 D C 1.148 177.385 176.300 -0.105 0.000 1.158 59 D CA 1.415 55.274 54.000 -0.235 0.000 0.805 59 D CB -1.664 38.989 40.800 -0.244 0.000 1.098 59 D HN 0.898 nan 8.370 nan 0.000 0.426 60 H N -1.519 117.519 119.070 -0.052 0.000 2.456 60 H HA -0.096 4.461 4.556 0.002 0.000 0.296 60 H C 1.833 177.151 175.328 -0.017 0.000 1.079 60 H CA 1.841 57.879 56.048 -0.017 0.000 1.322 60 H CB -0.394 29.366 29.762 -0.004 0.000 1.388 60 H HN 0.238 nan 8.280 nan 0.000 0.538 61 Q N 0.861 120.236 119.800 -0.708 0.000 2.369 61 Q HA 0.077 4.419 4.340 0.003 0.000 0.206 61 Q C 1.918 177.803 176.000 -0.191 0.000 0.963 61 Q CA 1.163 56.701 55.803 -0.441 0.000 0.894 61 Q CB -0.424 28.030 28.738 -0.473 0.000 0.965 61 Q HN 0.747 nan 8.270 nan 0.000 0.475 62 R N -0.465 119.942 120.500 -0.155 0.000 2.254 62 R HA 0.366 4.708 4.340 0.003 0.000 0.195 62 R C 1.959 178.237 176.300 -0.036 0.000 0.957 62 R CA 0.789 56.839 56.100 -0.082 0.000 1.024 62 R CB 0.109 30.363 30.300 -0.076 0.000 0.952 62 R HN 0.414 nan 8.270 nan 0.000 0.484 63 I N -0.179 120.380 120.570 -0.018 0.000 3.172 63 I HA 0.059 4.231 4.170 0.003 0.000 0.278 63 I C 2.353 178.485 176.117 0.025 0.000 1.174 63 I CA 0.289 61.600 61.300 0.018 0.000 1.445 63 I CB -0.168 37.858 38.000 0.044 0.000 1.175 63 I HN 0.005 nan 8.210 nan 0.000 0.447 64 A N 2.358 125.196 122.820 0.029 0.000 1.884 64 A HA -0.178 4.144 4.320 0.003 0.000 0.219 64 A C -0.013 177.584 177.584 0.021 0.000 1.197 64 A CA 2.140 54.199 52.037 0.037 0.000 0.637 64 A CB -2.096 16.937 19.000 0.055 0.000 0.827 64 A HN 0.239 nan 8.150 nan 0.000 0.450 65 P HA -0.183 nan 4.420 nan 0.000 0.217 65 P C 1.307 178.613 177.300 0.009 0.000 1.158 65 P CA 1.193 64.296 63.100 0.005 0.000 0.887 65 P CB -0.174 31.524 31.700 -0.004 0.000 0.792 66 L N -1.466 119.764 121.223 0.012 0.000 2.093 66 L HA -0.084 4.258 4.340 0.003 0.000 0.208 66 L C 2.480 179.362 176.870 0.019 0.000 1.085 66 L CA 1.483 56.332 54.840 0.016 0.000 0.755 66 L CB -2.080 39.992 42.059 0.021 0.000 0.904 66 L HN -0.087 nan 8.230 nan 0.000 0.435 67 V N 0.735 120.663 119.914 0.022 0.000 2.332 67 V HA -0.213 3.909 4.120 0.003 0.000 0.248 67 V C 2.700 178.800 176.094 0.010 0.000 1.055 67 V CA 1.936 64.248 62.300 0.019 0.000 1.038 67 V CB -1.339 30.499 31.823 0.026 0.000 0.651 67 V HN 0.535 nan 8.190 nan 0.000 0.450 68 G N -0.804 108.002 108.800 0.011 0.000 2.418 68 G HA2 -0.216 3.746 3.960 0.003 0.000 0.217 68 G HA3 -0.216 3.746 3.960 0.003 0.000 0.217 68 G C 1.441 176.343 174.900 0.003 0.000 1.158 68 G CA 0.809 45.913 45.100 0.006 0.000 0.771 68 G HN 0.556 nan 8.290 nan 0.000 0.545 69 E N 0.059 120.262 120.200 0.005 0.000 2.049 69 E HA -0.129 4.223 4.350 0.003 0.000 0.198 69 E C 2.577 179.177 176.600 0.000 0.000 1.007 69 E CA 0.872 57.275 56.400 0.005 0.000 0.809 69 E CB -0.277 29.429 29.700 0.010 0.000 0.749 69 E HN 0.369 nan 8.360 nan 0.000 0.450 70 L N 0.471 121.693 121.223 -0.002 0.000 2.079 70 L HA -0.232 4.110 4.340 0.003 0.000 0.210 70 L C 2.552 179.391 176.870 -0.050 0.000 1.081 70 L CA 1.034 55.859 54.840 -0.025 0.000 0.752 70 L CB -0.416 41.631 42.059 -0.020 0.000 0.896 70 L HN 0.166 nan 8.230 nan 0.000 0.433 71 A N 0.103 122.906 122.820 -0.029 0.000 1.877 71 A HA -0.271 4.051 4.320 0.003 0.000 0.216 71 A C 2.157 179.726 177.584 -0.025 0.000 1.186 71 A CA 2.204 54.224 52.037 -0.028 0.000 0.620 71 A CB -1.317 17.676 19.000 -0.012 0.000 0.822 71 A HN 0.499 nan 8.150 nan 0.000 0.443 72 D N -1.654 118.737 120.400 -0.015 0.000 2.178 72 D HA -0.049 4.593 4.640 0.003 0.000 0.202 72 D C 1.937 178.229 176.300 -0.012 0.000 0.974 72 D CA 1.811 55.805 54.000 -0.010 0.000 0.841 72 D CB -1.004 39.794 40.800 -0.003 0.000 0.953 72 D HN 0.433 nan 8.370 nan 0.000 0.478 73 T N -0.096 114.447 114.554 -0.017 0.000 2.821 73 T HA 0.068 4.420 4.350 0.003 0.000 0.267 73 T C 1.912 176.591 174.700 -0.034 0.000 1.046 73 T CA 0.600 62.692 62.100 -0.013 0.000 1.139 73 T CB -0.142 68.726 68.868 -0.000 0.000 0.871 73 T HN 0.400 nan 8.240 nan 0.000 0.454 74 L N 0.544 121.722 121.223 -0.074 0.000 2.611 74 L HA 0.312 4.654 4.340 0.003 0.000 0.229 74 L C 1.507 178.351 176.870 -0.045 0.000 1.137 74 L CA -0.175 54.609 54.840 -0.092 0.000 0.901 74 L CB -0.451 41.510 42.059 -0.165 0.000 1.098 74 L HN 0.342 nan 8.230 nan 0.000 0.456 75 G N 1.665 110.449 108.800 -0.027 0.000 2.395 75 G HA2 -0.315 3.647 3.960 0.003 0.000 0.300 75 G HA3 -0.315 3.647 3.960 0.003 0.000 0.300 75 G C 0.130 175.024 174.900 -0.010 0.000 0.998 75 G CA 0.500 45.592 45.100 -0.013 0.000 1.046 75 G HN 0.477 nan 8.290 nan 0.000 0.513 76 R N -1.046 119.446 120.500 -0.014 0.000 2.680 76 R HA 0.579 4.921 4.340 0.003 0.000 0.269 76 R C -0.422 175.875 176.300 -0.005 0.000 1.026 76 R CA -0.164 55.932 56.100 -0.007 0.000 0.889 76 R CB 1.312 31.606 30.300 -0.010 0.000 1.241 76 R HN 0.263 nan 8.270 nan 0.000 0.463 77 T N 3.592 118.148 114.554 0.002 0.000 2.749 77 T HA 0.446 4.798 4.350 0.003 0.000 0.295 77 T C -0.162 174.539 174.700 0.001 0.000 0.936 77 T CA -0.257 61.844 62.100 0.002 0.000 1.060 77 T CB 0.017 68.888 68.868 0.005 0.000 0.904 77 T HN 0.361 nan 8.240 nan 0.000 0.500 78 I N 5.135 125.705 120.570 -0.001 0.000 2.410 78 I HA 0.327 4.499 4.170 0.003 0.000 0.286 78 I C -0.074 176.043 176.117 0.001 0.000 1.009 78 I CA -0.974 60.326 61.300 0.001 0.000 1.111 78 I CB 1.689 39.689 38.000 -0.000 0.000 1.262 78 I HN 0.565 nan 8.210 nan 0.000 0.443 79 D N 5.536 125.934 120.400 -0.003 0.000 2.313 79 D HA 0.357 4.999 4.640 0.003 0.000 0.247 79 D C -0.470 175.831 176.300 0.001 0.000 1.094 79 D CA -0.070 53.928 54.000 -0.005 0.000 0.925 79 D CB 2.823 43.613 40.800 -0.017 0.000 1.188 79 D HN 0.058 nan 8.370 nan 0.000 0.430 80 V N 1.158 121.075 119.914 0.005 0.000 2.487 80 V HA 0.563 4.685 4.120 0.003 0.000 0.298 80 V C -0.131 175.965 176.094 0.003 0.000 1.028 80 V CA -0.711 61.597 62.300 0.012 0.000 0.860 80 V CB 1.600 33.439 31.823 0.027 0.000 0.991 80 V HN 0.669 nan 8.190 nan 0.000 0.427 81 A N 6.257 129.077 122.820 0.001 0.000 2.318 81 A HA 0.863 5.185 4.320 0.003 0.000 0.324 81 A C -0.760 176.816 177.584 -0.015 0.000 1.170 81 A CA -0.560 51.471 52.037 -0.009 0.000 0.810 81 A CB 0.760 19.755 19.000 -0.009 0.000 1.198 81 A HN 0.793 nan 8.150 nan 0.000 0.484 82 L N 1.771 122.971 121.223 -0.039 0.000 2.307 82 L HA 0.422 4.764 4.340 0.003 0.000 0.282 82 L C 0.527 177.369 176.870 -0.046 0.000 1.051 82 L CA -0.431 54.357 54.840 -0.087 0.000 0.804 82 L CB 1.273 43.225 42.059 -0.177 0.000 1.197 82 L HN 0.792 nan 8.230 nan 0.000 0.431 83 Q N 1.436 121.207 119.800 -0.048 0.000 2.337 83 Q HA 0.128 4.470 4.340 0.003 0.000 0.255 83 Q C 0.896 176.868 176.000 -0.046 0.000 0.997 83 Q CA 0.500 56.295 55.803 -0.012 0.000 0.925 83 Q CB 1.430 30.138 28.738 -0.050 0.000 1.212 83 Q HN 0.857 nan 8.270 nan 0.000 0.436 84 D N 2.981 123.395 120.400 0.023 0.000 2.177 84 D HA -0.218 4.424 4.640 0.003 0.000 0.189 84 D C 0.895 177.176 176.300 -0.032 0.000 1.002 84 D CA 2.346 56.351 54.000 0.008 0.000 0.845 84 D CB -0.180 40.671 40.800 0.084 0.000 0.960 84 D HN 0.673 nan 8.370 nan 0.000 0.447 85 R N -0.119 120.333 120.500 -0.079 0.000 2.923 85 R HA 0.676 5.018 4.340 0.003 0.000 0.252 85 R C -2.836 173.319 176.300 -0.242 0.000 1.130 85 R CA -0.814 55.218 56.100 -0.114 0.000 1.043 85 R CB 0.275 30.537 30.300 -0.063 0.000 1.205 85 R HN 0.395 nan 8.270 nan 0.000 0.495 86 P HA 0.338 nan 4.420 nan 0.000 0.226 86 P C -0.053 177.153 177.300 -0.157 0.000 1.832 86 P CA 0.026 63.031 63.100 -0.159 0.000 1.092 86 P CB 0.158 31.814 31.700 -0.072 0.000 1.873 87 L N 0.818 121.877 121.223 -0.274 0.000 2.791 87 L HA 0.668 5.010 4.340 0.003 0.000 0.239 87 L C 0.999 177.864 176.870 -0.007 0.000 1.203 87 L CA 0.287 55.061 54.840 -0.111 0.000 1.002 87 L CB -1.110 40.937 42.059 -0.020 0.000 1.295 87 L HN 0.554 nan 8.230 nan 0.000 0.504 88 G N -2.092 106.699 108.800 -0.014 0.000 2.525 88 G HA2 0.058 4.020 3.960 0.003 0.000 0.685 88 G HA3 0.058 4.020 3.960 0.003 0.000 0.685 88 G C 0.722 175.668 174.900 0.077 0.000 1.290 88 G CA 0.282 45.427 45.100 0.075 0.000 0.915 88 G HN 1.467 nan 8.290 nan 0.000 0.548 89 T N -1.992 112.618 114.554 0.093 0.000 2.867 89 T HA 0.153 4.505 4.350 0.003 0.000 0.268 89 T C 2.535 177.275 174.700 0.066 0.000 1.057 89 T CA 2.182 64.326 62.100 0.072 0.000 1.136 89 T CB -0.510 68.396 68.868 0.064 0.000 0.874 89 T HN 1.889 nan 8.240 nan 0.000 0.466 90 G N 1.310 110.157 108.800 0.078 0.000 2.453 90 G HA2 -0.298 3.664 3.960 0.003 0.000 0.215 90 G HA3 -0.298 3.664 3.960 0.003 0.000 0.215 90 G C 1.512 176.438 174.900 0.045 0.000 1.201 90 G CA 0.923 46.039 45.100 0.026 0.000 0.784 90 G HN 0.609 nan 8.290 nan 0.000 0.545 91 H N 1.787 120.844 119.070 -0.023 0.000 2.289 91 H HA -0.137 4.421 4.556 0.003 0.000 0.294 91 H C 2.752 178.063 175.328 -0.028 0.000 1.095 91 H CA 2.145 58.177 56.048 -0.027 0.000 1.256 91 H CB -0.723 29.031 29.762 -0.014 0.000 1.359 91 H HN 0.273 nan 8.280 nan 0.000 0.487 92 A N 0.469 123.440 122.820 0.251 0.000 1.917 92 A HA -0.162 4.160 4.320 0.003 0.000 0.219 92 A C 3.029 180.659 177.584 0.078 0.000 1.182 92 A CA 2.275 54.402 52.037 0.150 0.000 0.633 92 A CB -1.077 17.968 19.000 0.074 0.000 0.819 92 A HN 0.336 nan 8.150 nan 0.000 0.448 93 V N -0.032 119.899 119.914 0.028 0.000 2.407 93 V HA -0.242 3.880 4.120 0.003 0.000 0.248 93 V C 2.521 178.582 176.094 -0.056 0.000 1.055 93 V CA 1.747 64.030 62.300 -0.028 0.000 1.049 93 V CB -0.761 31.004 31.823 -0.096 0.000 0.662 93 V HN 0.562 nan 8.190 nan 0.000 0.455 94 L N -0.587 120.596 121.223 -0.067 0.000 1.989 94 L HA -0.244 4.098 4.340 0.003 0.000 0.211 94 L C 2.725 179.545 176.870 -0.083 0.000 1.071 94 L CA 2.013 56.787 54.840 -0.111 0.000 0.749 94 L CB -0.765 41.177 42.059 -0.194 0.000 0.890 94 L HN 0.405 nan 8.230 nan 0.000 0.431 95 C N -0.073 119.206 119.300 -0.036 0.000 2.398 95 C HA -0.167 4.295 4.460 0.003 0.000 0.276 95 C C 2.878 177.855 174.990 -0.021 0.000 1.222 95 C CA 0.687 59.700 59.018 -0.007 0.000 1.746 95 C CB -1.858 25.920 27.740 0.065 0.000 2.039 95 C HN 0.739 nan 8.230 nan 0.000 0.470 96 G N 0.911 109.702 108.800 -0.016 0.000 2.529 96 G HA2 -0.235 3.727 3.960 0.003 0.000 0.219 96 G HA3 -0.235 3.727 3.960 0.003 0.000 0.219 96 G C 1.492 176.356 174.900 -0.060 0.000 1.177 96 G CA 1.149 46.231 45.100 -0.030 0.000 0.773 96 G HN 0.581 nan 8.290 nan 0.000 0.573 97 L N 0.809 121.989 121.223 -0.071 0.000 2.083 97 L HA 0.017 4.359 4.340 0.003 0.000 0.209 97 L C 3.410 180.233 176.870 -0.078 0.000 1.083 97 L CA 1.130 55.918 54.840 -0.086 0.000 0.752 97 L CB -0.705 41.303 42.059 -0.085 0.000 0.899 97 L HN 0.342 nan 8.230 nan 0.000 0.433 98 S N 0.379 116.039 115.700 -0.065 0.000 2.559 98 S HA 0.019 4.491 4.470 0.003 0.000 0.250 98 S C 1.867 176.437 174.600 -0.050 0.000 0.977 98 S CA 1.324 59.492 58.200 -0.054 0.000 0.958 98 S CB -0.437 62.733 63.200 -0.050 0.000 0.751 98 S HN 0.417 nan 8.310 nan 0.000 0.534 99 A N -0.353 122.428 122.820 -0.064 0.000 2.348 99 A HA 0.623 4.945 4.320 0.003 0.000 0.224 99 A C 0.595 178.123 177.584 -0.094 0.000 1.227 99 A CA -0.173 51.824 52.037 -0.066 0.000 0.885 99 A CB 0.251 19.212 19.000 -0.065 0.000 0.933 99 A HN 0.448 nan 8.150 nan 0.000 0.506 100 L N 0.271 121.426 121.223 -0.113 0.000 2.334 100 L HA 0.418 4.760 4.340 0.003 0.000 0.270 100 L C -2.527 174.317 176.870 -0.042 0.000 1.018 100 L CA -2.476 52.275 54.840 -0.148 0.000 0.811 100 L CB 1.619 43.510 42.059 -0.279 0.000 1.271 100 L HN -0.047 nan 8.230 nan 0.000 0.443 101 P HA 0.054 nan 4.420 nan 0.000 0.268 101 P C -0.424 176.922 177.300 0.077 0.000 1.204 101 P CA -0.204 62.936 63.100 0.066 0.000 0.768 101 P CB 0.479 32.250 31.700 0.119 0.000 0.842 102 D N 1.329 121.754 120.400 0.041 0.000 2.389 102 D HA -0.143 4.499 4.640 0.003 0.000 0.221 102 D C 0.736 177.064 176.300 0.047 0.000 0.974 102 D CA 1.241 55.261 54.000 0.032 0.000 0.923 102 D CB -0.280 40.528 40.800 0.012 0.000 0.892 102 D HN 0.522 nan 8.370 nan 0.000 0.518 103 D N -1.424 119.014 120.400 0.062 0.000 2.424 103 D HA -0.084 4.558 4.640 0.003 0.000 0.220 103 D C 0.108 176.446 176.300 0.064 0.000 1.150 103 D CA -0.729 53.299 54.000 0.048 0.000 0.831 103 D CB -1.000 39.815 40.800 0.024 0.000 0.981 103 D HN 0.110 nan 8.370 nan 0.000 0.500 104 Y N 1.045 121.339 120.300 -0.010 0.000 2.526 104 Y HA 0.349 4.901 4.550 0.002 0.000 0.330 104 Y C 1.211 177.108 175.900 -0.006 0.000 1.156 104 Y CA 0.268 58.363 58.100 -0.009 0.000 1.419 104 Y CB 1.351 39.804 38.460 -0.012 0.000 1.250 104 Y HN 0.048 nan 8.280 nan 0.000 0.540 105 A N 4.382 126.897 122.820 -0.508 0.000 2.026 105 A HA 0.293 4.615 4.320 0.003 0.000 0.201 105 A C 1.332 178.764 177.584 -0.252 0.000 1.318 105 A CA 0.463 52.336 52.037 -0.273 0.000 0.857 105 A CB -0.919 17.951 19.000 -0.215 0.000 0.939 105 A HN 0.928 nan 8.150 nan 0.000 0.476 106 G N 0.991 109.479 108.800 -0.520 0.000 2.568 106 G HA2 0.234 4.196 3.960 0.003 0.000 0.231 106 G HA3 0.234 4.196 3.960 0.003 0.000 0.231 106 G C -0.161 174.796 174.900 0.095 0.000 1.261 106 G CA -0.263 44.736 45.100 -0.168 0.000 0.855 106 G HN 0.356 nan 8.290 nan 0.000 0.576 107 N N -1.243 117.504 118.700 0.077 0.000 2.307 107 N HA 0.178 4.920 4.740 0.003 0.000 0.230 107 N C -0.087 175.476 175.510 0.088 0.000 1.297 107 N CA -0.048 53.062 53.050 0.100 0.000 0.884 107 N CB 1.161 39.699 38.487 0.085 0.000 1.115 107 N HN 0.172 nan 8.380 nan 0.000 0.436 108 V N 1.391 121.350 119.914 0.075 0.000 2.443 108 V HA 0.258 4.380 4.120 0.003 0.000 0.293 108 V C -0.253 175.871 176.094 0.050 0.000 1.021 108 V CA -0.803 61.535 62.300 0.063 0.000 0.848 108 V CB 1.846 33.732 31.823 0.105 0.000 0.998 108 V HN 0.269 nan 8.190 nan 0.000 0.424 109 V N 6.055 125.959 119.914 -0.016 0.000 2.383 109 V HA 0.422 4.544 4.120 0.003 0.000 0.275 109 V C 0.005 176.163 176.094 0.105 0.000 1.036 109 V CA -0.432 61.876 62.300 0.013 0.000 0.889 109 V CB 1.727 33.530 31.823 -0.034 0.000 0.985 109 V HN 0.615 nan 8.190 nan 0.000 0.459 110 V N 4.403 124.440 119.914 0.205 0.000 2.435 110 V HA 0.696 4.819 4.120 0.003 0.000 0.290 110 V C 0.191 176.431 176.094 0.244 0.000 1.030 110 V CA -0.104 62.352 62.300 0.260 0.000 0.881 110 V CB 1.643 33.703 31.823 0.395 0.000 0.983 110 V HN 0.957 nan 8.190 nan 0.000 0.445 111 T N 2.399 117.060 114.554 0.178 0.000 2.787 111 T HA 0.575 4.927 4.350 0.003 0.000 0.297 111 T C -0.676 174.096 174.700 0.121 0.000 1.221 111 T CA -0.204 61.974 62.100 0.131 0.000 1.006 111 T CB 2.175 71.104 68.868 0.101 0.000 1.328 111 T HN 0.739 nan 8.240 nan 0.000 0.509 112 S N -0.960 114.796 115.700 0.093 0.000 2.739 112 S HA 0.669 5.141 4.470 0.003 0.000 0.306 112 S C 1.230 175.875 174.600 0.075 0.000 1.115 112 S CA 0.080 58.329 58.200 0.082 0.000 0.985 112 S CB 1.056 64.297 63.200 0.068 0.000 1.133 112 S HN 0.922 nan 8.310 nan 0.000 0.541 113 G N 0.173 109.015 108.800 0.069 0.000 2.985 113 G HA2 0.094 4.056 3.960 0.003 0.000 0.209 113 G HA3 0.094 4.056 3.960 0.003 0.000 0.209 113 G C -0.008 174.936 174.900 0.074 0.000 1.165 113 G CA 0.303 45.448 45.100 0.075 0.000 0.776 113 G HN 0.764 nan 8.290 nan 0.000 0.541 114 D N -0.299 120.135 120.400 0.057 0.000 2.788 114 D HA 0.118 4.760 4.640 0.003 0.000 0.289 114 D C 0.519 176.844 176.300 0.042 0.000 1.340 114 D CA -0.465 53.563 54.000 0.046 0.000 0.831 114 D CB -0.180 40.632 40.800 0.021 0.000 1.103 114 D HN 0.035 nan 8.370 nan 0.000 0.476 115 T N -1.951 112.633 114.554 0.049 0.000 3.401 115 T HA 0.325 4.677 4.350 0.003 0.000 0.341 115 T C -1.941 172.776 174.700 0.028 0.000 1.674 115 T CA -1.380 60.742 62.100 0.038 0.000 1.600 115 T CB 1.537 70.428 68.868 0.038 0.000 0.974 115 T HN -0.191 nan 8.240 nan 0.000 0.672 116 P HA 0.038 nan 4.420 nan 0.000 0.225 116 P C 0.985 178.209 177.300 -0.127 0.000 1.148 116 P CA 0.285 63.353 63.100 -0.055 0.000 0.779 116 P CB 0.221 31.838 31.700 -0.139 0.000 0.780 117 L N -1.534 119.643 121.223 -0.076 0.000 2.585 117 L HA 0.153 4.495 4.340 0.003 0.000 0.226 117 L C 1.106 177.958 176.870 -0.030 0.000 1.113 117 L CA -0.227 54.571 54.840 -0.070 0.000 0.876 117 L CB -0.838 41.186 42.059 -0.059 0.000 1.072 117 L HN -0.072 nan 8.230 nan 0.000 0.468 118 L N 1.873 123.091 121.223 -0.009 0.000 2.667 118 L HA 0.023 4.365 4.340 0.003 0.000 0.278 118 L C 0.082 176.957 176.870 0.009 0.000 1.217 118 L CA 0.301 55.142 54.840 0.002 0.000 0.935 118 L CB -0.408 41.663 42.059 0.019 0.000 1.193 118 L HN 0.309 nan 8.230 nan 0.000 0.493 119 D N 3.405 123.802 120.400 -0.005 0.000 2.467 119 D HA 0.533 5.175 4.640 0.003 0.000 0.245 119 D C 0.691 176.975 176.300 -0.027 0.000 1.038 119 D CA -0.126 53.869 54.000 -0.009 0.000 1.038 119 D CB 0.926 41.716 40.800 -0.017 0.000 1.278 119 D HN 0.490 nan 8.370 nan 0.000 0.564 120 A N 0.279 123.074 122.820 -0.042 0.000 1.883 120 A HA -0.226 4.096 4.320 0.003 0.000 0.217 120 A C 1.565 179.101 177.584 -0.081 0.000 1.186 120 A CA 2.047 54.033 52.037 -0.085 0.000 0.624 120 A CB -0.936 18.012 19.000 -0.087 0.000 0.822 120 A HN 0.616 nan 8.150 nan 0.000 0.444 121 D N -0.615 119.753 120.400 -0.052 0.000 2.123 121 D HA -0.094 4.548 4.640 0.003 0.000 0.196 121 D C 2.049 178.332 176.300 -0.028 0.000 0.992 121 D CA 1.826 55.803 54.000 -0.039 0.000 0.833 121 D CB -0.771 40.011 40.800 -0.030 0.000 0.954 121 D HN 0.438 nan 8.370 nan 0.000 0.455 122 T N 0.869 115.407 114.554 -0.025 0.000 2.746 122 T HA -0.081 4.271 4.350 0.003 0.000 0.267 122 T C 2.216 176.915 174.700 -0.001 0.000 1.039 122 T CA 0.639 62.729 62.100 -0.016 0.000 1.142 122 T CB -0.263 68.592 68.868 -0.022 0.000 0.866 122 T HN 0.116 nan 8.240 nan 0.000 0.444 123 L N 0.564 121.785 121.223 -0.003 0.000 2.109 123 L HA 0.019 4.361 4.340 0.003 0.000 0.207 123 L C 2.989 179.899 176.870 0.068 0.000 1.086 123 L CA 1.033 55.899 54.840 0.043 0.000 0.760 123 L CB -0.563 41.510 42.059 0.023 0.000 0.910 123 L HN 0.228 nan 8.230 nan 0.000 0.437 124 A N -0.254 122.555 122.820 -0.018 0.000 1.930 124 A HA -0.215 4.107 4.320 0.003 0.000 0.217 124 A C 1.879 179.492 177.584 0.048 0.000 1.175 124 A CA 1.882 53.925 52.037 0.010 0.000 0.627 124 A CB -0.468 18.504 19.000 -0.047 0.000 0.815 124 A HN 0.327 nan 8.150 nan 0.000 0.443 125 D N -0.365 120.050 120.400 0.026 0.000 2.097 125 D HA -0.136 4.506 4.640 0.003 0.000 0.195 125 D C 1.853 178.176 176.300 0.038 0.000 0.989 125 D CA 1.327 55.342 54.000 0.025 0.000 0.827 125 D CB -0.464 40.343 40.800 0.012 0.000 0.966 125 D HN 0.367 nan 8.370 nan 0.000 0.456 126 L N 0.381 121.632 121.223 0.046 0.000 2.042 126 L HA -0.159 4.183 4.340 0.003 0.000 0.210 126 L C 1.890 178.807 176.870 0.077 0.000 1.076 126 L CA 1.438 56.306 54.840 0.047 0.000 0.749 126 L CB -0.302 41.778 42.059 0.034 0.000 0.893 126 L HN -0.023 nan 8.230 nan 0.000 0.432 127 I N -0.000 120.642 120.570 0.121 0.000 2.233 127 I HA -0.175 3.997 4.170 0.003 0.000 0.243 127 I C 2.657 178.850 176.117 0.127 0.000 1.093 127 I CA 1.428 62.816 61.300 0.147 0.000 1.380 127 I CB -1.698 36.436 38.000 0.222 0.000 1.067 127 I HN 0.395 nan 8.210 nan 0.000 0.413 128 A N 0.127 122.999 122.820 0.087 0.000 1.902 128 A HA -0.194 4.128 4.320 0.003 0.000 0.217 128 A C 2.391 179.980 177.584 0.009 0.000 1.181 128 A CA 2.370 54.435 52.037 0.047 0.000 0.623 128 A CB -1.065 17.955 19.000 0.032 0.000 0.818 128 A HN 0.412 nan 8.150 nan 0.000 0.443 129 T N -1.225 113.326 114.554 -0.005 0.000 2.708 129 T HA -0.184 4.168 4.350 0.003 0.000 0.266 129 T C 1.894 176.526 174.700 -0.113 0.000 1.037 129 T CA 1.924 63.969 62.100 -0.091 0.000 1.146 129 T CB -0.478 68.324 68.868 -0.111 0.000 0.865 129 T HN 0.793 nan 8.240 nan 0.000 0.435 130 H N 1.216 120.218 119.070 -0.113 0.000 2.387 130 H HA 0.046 4.604 4.556 0.003 0.000 0.299 130 H C 2.431 177.724 175.328 -0.058 0.000 1.090 130 H CA 1.521 57.516 56.048 -0.087 0.000 1.332 130 H CB 0.034 29.771 29.762 -0.041 0.000 1.386 130 H HN 0.192 nan 8.280 nan 0.000 0.516 131 R N -0.249 120.222 120.500 -0.048 0.000 2.073 131 R HA 0.023 4.365 4.340 0.003 0.000 0.229 131 R C 2.612 178.849 176.300 -0.105 0.000 1.120 131 R CA 0.823 56.870 56.100 -0.088 0.000 0.967 131 R CB -0.286 30.017 30.300 0.005 0.000 0.862 131 R HN 0.378 nan 8.270 nan 0.000 0.436 132 A N 0.948 123.718 122.820 -0.082 0.000 1.849 132 A HA -0.155 4.167 4.320 0.003 0.000 0.217 132 A C 2.113 179.640 177.584 -0.095 0.000 1.202 132 A CA 1.913 53.904 52.037 -0.076 0.000 0.629 132 A CB -0.714 18.244 19.000 -0.069 0.000 0.834 132 A HN 0.157 nan 8.150 nan 0.000 0.447 133 V N 0.092 119.921 119.914 -0.141 0.000 3.510 133 V HA 0.005 4.127 4.120 0.003 0.000 0.270 133 V C 0.807 176.833 176.094 -0.115 0.000 1.201 133 V CA 0.734 62.966 62.300 -0.114 0.000 1.166 133 V CB -1.517 30.218 31.823 -0.146 0.000 0.825 133 V HN 0.551 nan 8.190 nan 0.000 0.484 134 S N 0.660 116.261 115.700 -0.165 0.000 3.447 134 S HA -0.175 4.297 4.470 0.003 0.000 0.371 134 S C 0.643 175.127 174.600 -0.192 0.000 0.951 134 S CA 0.378 58.467 58.200 -0.184 0.000 1.269 134 S CB -1.127 62.015 63.200 -0.096 0.000 0.919 134 S HN 1.090 nan 8.310 nan 0.000 0.516 135 A N 0.676 123.302 122.820 -0.323 0.000 2.287 135 A HA 0.844 5.166 4.320 0.003 0.000 0.273 135 A C 1.259 178.797 177.584 -0.077 0.000 1.091 135 A CA 0.107 52.056 52.037 -0.147 0.000 0.817 135 A CB 0.360 19.351 19.000 -0.016 0.000 1.069 135 A HN 1.030 nan 8.150 nan 0.000 0.492 136 A N 0.108 122.992 122.820 0.107 0.000 1.871 136 A HA 0.424 4.746 4.320 0.003 0.000 0.211 136 A C 0.855 178.652 177.584 0.354 0.000 1.207 136 A CA 1.476 53.635 52.037 0.202 0.000 0.620 136 A CB -0.542 18.554 19.000 0.160 0.000 0.860 136 A HN 1.620 nan 8.150 nan 0.000 0.450 137 V N 0.428 120.504 119.914 0.270 0.000 2.656 137 V HA 0.604 4.726 4.120 0.003 0.000 0.307 137 V C -1.084 175.101 176.094 0.152 0.000 1.051 137 V CA -0.339 62.041 62.300 0.134 0.000 0.893 137 V CB 2.028 33.879 31.823 0.047 0.000 0.999 137 V HN 0.327 nan 8.190 nan 0.000 0.426 138 T N 5.748 120.358 114.554 0.092 0.000 2.823 138 T HA 0.584 4.936 4.350 0.003 0.000 0.279 138 T C -0.877 173.817 174.700 -0.011 0.000 0.998 138 T CA -0.296 61.883 62.100 0.132 0.000 0.994 138 T CB 1.507 70.485 68.868 0.182 0.000 0.960 138 T HN 0.827 nan 8.240 nan 0.000 0.448 139 V N 5.365 125.297 119.914 0.030 0.000 2.531 139 V HA 0.532 4.654 4.120 0.003 0.000 0.301 139 V C -0.769 175.275 176.094 -0.084 0.000 1.034 139 V CA -1.044 61.208 62.300 -0.079 0.000 0.865 139 V CB 1.153 32.970 31.823 -0.011 0.000 0.995 139 V HN 0.816 nan 8.190 nan 0.000 0.424 140 L N 6.994 128.116 121.223 -0.168 0.000 2.410 140 L HA 0.436 4.778 4.340 0.003 0.000 0.273 140 L C 0.813 177.594 176.870 -0.149 0.000 1.144 140 L CA 0.446 55.209 54.840 -0.130 0.000 0.863 140 L CB 1.193 43.168 42.059 -0.140 0.000 1.140 140 L HN 0.935 nan 8.230 nan 0.000 0.463 141 T N -0.275 114.203 114.554 -0.127 0.000 2.883 141 T HA 0.751 5.103 4.350 0.003 0.000 0.284 141 T C -0.303 174.203 174.700 -0.324 0.000 1.041 141 T CA -0.605 61.408 62.100 -0.144 0.000 1.007 141 T CB 2.573 71.426 68.868 -0.024 0.000 1.220 141 T HN 0.586 nan 8.240 nan 0.000 0.552 142 T N -0.827 113.519 114.554 -0.346 0.000 2.663 142 T HA 0.540 4.892 4.350 0.003 0.000 0.305 142 T C -1.779 172.816 174.700 -0.176 0.000 1.660 142 T CA -0.548 61.203 62.100 -0.582 0.000 0.976 142 T CB 1.265 69.876 68.868 -0.429 0.000 1.705 142 T HN 0.945 nan 8.240 nan 0.000 0.494 143 T N 2.498 117.038 114.554 -0.024 0.000 2.812 143 T HA 0.730 5.082 4.350 0.003 0.000 0.282 143 T C -0.752 173.922 174.700 -0.043 0.000 0.990 143 T CA -0.559 61.566 62.100 0.042 0.000 0.960 143 T CB 0.723 69.686 68.868 0.158 0.000 0.948 143 T HN 0.449 nan 8.240 nan 0.000 0.438 144 L N 1.912 123.090 121.223 -0.075 0.000 2.341 144 L HA 0.492 4.834 4.340 0.003 0.000 0.267 144 L C 0.526 177.384 176.870 -0.020 0.000 1.009 144 L CA -1.049 53.747 54.840 -0.075 0.000 0.819 144 L CB 1.703 43.673 42.059 -0.147 0.000 1.323 144 L HN 0.492 nan 8.230 nan 0.000 0.425 145 D N -0.031 120.367 120.400 -0.002 0.000 2.269 145 D HA -0.068 4.574 4.640 0.003 0.000 0.208 145 D C 0.044 176.365 176.300 0.034 0.000 0.963 145 D CA 1.323 55.333 54.000 0.015 0.000 0.864 145 D CB 0.181 40.990 40.800 0.015 0.000 0.936 145 D HN 0.374 nan 8.370 nan 0.000 0.505 146 D N -0.716 119.713 120.400 0.049 0.000 2.364 146 D HA 0.108 4.750 4.640 0.003 0.000 0.251 146 D C -2.099 174.290 176.300 0.148 0.000 1.282 146 D CA -1.654 52.405 54.000 0.099 0.000 0.927 146 D CB 1.458 42.320 40.800 0.102 0.000 1.267 146 D HN -0.136 nan 8.370 nan 0.000 0.531 147 P HA -0.024 nan 4.420 nan 0.000 0.236 147 P C 0.648 178.116 177.300 0.280 0.000 1.172 147 P CA -0.251 62.933 63.100 0.140 0.000 0.759 147 P CB -0.276 31.469 31.700 0.075 0.000 0.843 148 F N 1.806 121.846 119.950 0.151 0.000 2.635 148 F HA 0.222 4.751 4.527 0.003 0.000 0.379 148 F C 1.700 177.565 175.800 0.109 0.000 1.094 148 F CA 2.043 60.108 58.000 0.109 0.000 1.300 148 F CB 0.096 39.133 39.000 0.061 0.000 1.035 148 F HN 0.267 nan 8.300 nan 0.000 0.581 149 G N 3.333 111.692 108.800 -0.735 0.000 2.284 149 G HA2 -0.347 3.615 3.960 0.003 0.000 0.247 149 G HA3 -0.347 3.615 3.960 0.003 0.000 0.247 149 G C -0.083 174.599 174.900 -0.362 0.000 1.012 149 G CA 0.202 44.987 45.100 -0.524 0.000 0.618 149 G HN 0.704 nan 8.290 nan 0.000 0.521 150 Y N 1.330 121.530 120.300 -0.167 0.000 2.307 150 Y HA 0.515 5.067 4.550 0.003 0.000 0.324 150 Y C 1.466 177.302 175.900 -0.108 0.000 1.238 150 Y CA 0.090 58.128 58.100 -0.104 0.000 1.280 150 Y CB 1.092 39.518 38.460 -0.057 0.000 1.248 150 Y HN 0.312 nan 8.280 nan 0.000 0.508 151 G N 3.153 112.005 108.800 0.087 0.000 2.432 151 G HA2 0.204 4.166 3.960 0.003 0.000 0.239 151 G HA3 0.204 4.166 3.960 0.003 0.000 0.239 151 G C -0.278 174.662 174.900 0.067 0.000 1.291 151 G CA -0.721 44.405 45.100 0.044 0.000 0.863 151 G HN 0.390 nan 8.290 nan 0.000 0.560 152 R N 1.143 121.667 120.500 0.040 0.000 2.428 152 R HA 0.300 4.642 4.340 0.003 0.000 0.294 152 R C -0.058 176.266 176.300 0.040 0.000 1.000 152 R CA -0.943 55.179 56.100 0.036 0.000 0.960 152 R CB 1.564 31.880 30.300 0.026 0.000 1.076 152 R HN 0.295 nan 8.270 nan 0.000 0.475 153 I N 4.386 124.977 120.570 0.035 0.000 2.342 153 I HA 0.240 4.412 4.170 0.003 0.000 0.291 153 I C 0.441 176.577 176.117 0.032 0.000 1.010 153 I CA -0.474 60.849 61.300 0.038 0.000 1.308 153 I CB 0.517 38.540 38.000 0.038 0.000 1.400 153 I HN 0.293 nan 8.210 nan 0.000 0.488 154 L N 7.574 128.817 121.223 0.033 0.000 2.272 154 L HA 0.485 4.827 4.340 0.003 0.000 0.289 154 L C 0.206 177.086 176.870 0.017 0.000 1.032 154 L CA -0.480 54.374 54.840 0.023 0.000 0.810 154 L CB 0.814 42.889 42.059 0.027 0.000 1.205 154 L HN 0.509 nan 8.230 nan 0.000 0.422 155 R N 1.405 121.907 120.500 0.004 0.000 2.561 155 R HA 0.439 4.781 4.340 0.003 0.000 0.297 155 R C -0.201 176.075 176.300 -0.040 0.000 0.969 155 R CA -0.683 55.411 56.100 -0.010 0.000 0.879 155 R CB 2.409 32.708 30.300 -0.002 0.000 1.178 155 R HN 0.642 nan 8.270 nan 0.000 0.445 156 T N -0.224 114.303 114.554 -0.045 0.000 2.726 156 T HA 0.004 4.356 4.350 0.003 0.000 0.294 156 T C 1.130 175.745 174.700 -0.142 0.000 1.013 156 T CA -0.556 61.504 62.100 -0.067 0.000 0.996 156 T CB 0.601 69.443 68.868 -0.044 0.000 1.016 156 T HN 0.471 nan 8.240 nan 0.000 0.529 157 Q N 0.690 120.402 119.800 -0.146 0.000 2.368 157 Q HA -0.038 4.304 4.340 0.003 0.000 0.210 157 Q C 1.318 177.110 176.000 -0.347 0.000 0.982 157 Q CA 1.360 57.027 55.803 -0.227 0.000 0.884 157 Q CB -0.333 28.327 28.738 -0.131 0.000 0.933 157 Q HN 0.851 nan 8.270 nan 0.000 0.460 158 D N -1.511 118.768 120.400 -0.202 0.000 2.370 158 D HA -0.029 4.613 4.640 0.003 0.000 0.230 158 D C -0.506 175.811 176.300 0.028 0.000 1.143 158 D CA -0.298 53.655 54.000 -0.077 0.000 0.834 158 D CB -0.399 40.401 40.800 0.001 0.000 0.944 158 D HN 0.332 nan 8.370 nan 0.000 0.504 159 H N -2.101 116.953 119.070 -0.026 0.000 3.284 159 H HA -0.219 4.339 4.556 0.003 0.000 0.257 159 H C 0.001 175.303 175.328 -0.043 0.000 1.091 159 H CA 1.136 57.162 56.048 -0.037 0.000 1.190 159 H CB -2.000 27.733 29.762 -0.048 0.000 1.268 159 H HN 0.270 nan 8.280 nan 0.000 0.322 160 E N 1.109 121.337 120.200 0.046 0.000 2.414 160 E HA 0.270 4.622 4.350 0.003 0.000 0.263 160 E C -0.325 176.281 176.600 0.011 0.000 1.000 160 E CA -0.094 56.318 56.400 0.019 0.000 0.914 160 E CB 0.628 30.337 29.700 0.015 0.000 0.948 160 E HN 0.245 nan 8.360 nan 0.000 0.444 161 V N 6.752 126.670 119.914 0.007 0.000 2.488 161 V HA 0.022 4.144 4.120 0.003 0.000 0.277 161 V C 0.999 177.110 176.094 0.028 0.000 1.046 161 V CA -0.211 62.099 62.300 0.017 0.000 0.986 161 V CB 1.214 33.047 31.823 0.017 0.000 0.989 161 V HN 0.820 nan 8.190 nan 0.000 0.475 162 M N 3.285 122.902 119.600 0.029 0.000 2.552 162 M HA 0.445 4.927 4.480 0.003 0.000 0.264 162 M C 0.566 176.893 176.300 0.046 0.000 1.159 162 M CA 0.854 56.173 55.300 0.032 0.000 1.176 162 M CB -0.080 32.533 32.600 0.022 0.000 1.327 162 M HN 0.771 nan 8.290 nan 0.000 0.481 163 A N 0.059 122.911 122.820 0.052 0.000 2.456 163 A HA 0.700 5.022 4.320 0.003 0.000 0.294 163 A C -1.657 175.972 177.584 0.075 0.000 1.057 163 A CA -0.729 51.348 52.037 0.068 0.000 0.623 163 A CB 0.689 19.726 19.000 0.062 0.000 1.338 163 A HN 0.156 nan 8.150 nan 0.000 0.464 164 I N 0.777 121.402 120.570 0.092 0.000 2.439 164 I HA 0.479 4.651 4.170 0.003 0.000 0.285 164 I C -0.726 175.442 176.117 0.085 0.000 1.021 164 I CA -0.909 60.446 61.300 0.091 0.000 1.091 164 I CB 1.732 39.805 38.000 0.122 0.000 1.242 164 I HN 0.418 nan 8.210 nan 0.000 0.439 165 V N 6.729 126.681 119.914 0.062 0.000 2.370 165 V HA 0.331 4.453 4.120 0.003 0.000 0.279 165 V C 0.274 176.378 176.094 0.018 0.000 1.029 165 V CA -0.307 62.026 62.300 0.056 0.000 0.870 165 V CB 1.451 33.303 31.823 0.047 0.000 0.984 165 V HN 0.590 nan 8.190 nan 0.000 0.451 166 E N 3.759 123.952 120.200 -0.011 0.000 2.383 166 E HA 0.031 4.383 4.350 0.003 0.000 0.264 166 E C 0.718 177.260 176.600 -0.096 0.000 1.050 166 E CA 0.109 56.442 56.400 -0.112 0.000 0.896 166 E CB 1.365 30.876 29.700 -0.315 0.000 0.982 166 E HN 0.830 nan 8.360 nan 0.000 0.424 167 Q N 2.118 121.829 119.800 -0.148 0.000 2.173 167 Q HA -0.219 4.123 4.340 0.003 0.000 0.208 167 Q C 1.659 177.576 176.000 -0.137 0.000 0.989 167 Q CA 2.931 58.623 55.803 -0.185 0.000 0.872 167 Q CB -0.374 28.154 28.738 -0.350 0.000 0.909 167 Q HN 0.761 nan 8.270 nan 0.000 0.420 168 T N -2.327 112.158 114.554 -0.114 0.000 2.777 168 T HA -0.113 4.239 4.350 0.003 0.000 0.266 168 T C 0.857 175.561 174.700 0.007 0.000 1.040 168 T CA 1.424 63.496 62.100 -0.046 0.000 1.141 168 T CB -0.336 68.522 68.868 -0.018 0.000 0.868 168 T HN 0.270 nan 8.240 nan 0.000 0.444 169 D N 1.928 122.347 120.400 0.033 0.000 2.328 169 D HA 0.480 5.122 4.640 0.003 0.000 0.221 169 D C 0.548 176.873 176.300 0.040 0.000 1.072 169 D CA 0.033 54.074 54.000 0.068 0.000 0.850 169 D CB -0.104 40.785 40.800 0.148 0.000 0.922 169 D HN 0.674 nan 8.370 nan 0.000 0.516 170 A N 0.797 123.624 122.820 0.012 0.000 2.354 170 A HA 0.491 4.813 4.320 0.003 0.000 0.269 170 A C 0.871 178.465 177.584 0.016 0.000 1.109 170 A CA -0.512 51.531 52.037 0.011 0.000 0.800 170 A CB 0.205 19.200 19.000 -0.008 0.000 1.045 170 A HN 0.174 nan 8.150 nan 0.000 0.489 171 T N 0.201 114.767 114.554 0.020 0.000 2.882 171 T HA 0.401 4.753 4.350 0.003 0.000 0.287 171 T C -1.933 172.780 174.700 0.022 0.000 1.014 171 T CA -1.409 60.704 62.100 0.021 0.000 1.049 171 T CB 0.762 69.642 68.868 0.020 0.000 1.001 171 T HN 0.313 nan 8.240 nan 0.000 0.525 172 P HA -0.158 nan 4.420 nan 0.000 0.217 172 P C 1.768 179.085 177.300 0.027 0.000 1.148 172 P CA 1.493 64.611 63.100 0.030 0.000 0.834 172 P CB -0.087 31.630 31.700 0.028 0.000 0.783 173 S N -1.590 114.123 115.700 0.022 0.000 2.425 173 S HA -0.095 4.377 4.470 0.003 0.000 0.225 173 S C 1.972 176.584 174.600 0.020 0.000 1.024 173 S CA 0.472 58.683 58.200 0.020 0.000 0.951 173 S CB -1.000 62.209 63.200 0.015 0.000 0.796 173 S HN 0.184 nan 8.310 nan 0.000 0.498 174 Q N 0.990 120.802 119.800 0.020 0.000 2.119 174 Q HA 0.081 4.423 4.340 0.003 0.000 0.201 174 Q C 2.370 178.383 176.000 0.021 0.000 0.972 174 Q CA 0.957 56.772 55.803 0.019 0.000 0.847 174 Q CB -0.196 28.553 28.738 0.019 0.000 0.903 174 Q HN 0.549 nan 8.270 nan 0.000 0.433 175 R N 0.270 120.785 120.500 0.024 0.000 2.200 175 R HA -0.120 4.222 4.340 0.003 0.000 0.234 175 R C 2.022 178.348 176.300 0.044 0.000 1.127 175 R CA 1.151 57.270 56.100 0.033 0.000 0.989 175 R CB -0.008 30.319 30.300 0.045 0.000 0.869 175 R HN 0.133 nan 8.270 nan 0.000 0.459 176 E N 0.380 120.602 120.200 0.037 0.000 2.347 176 E HA 0.023 4.375 4.350 0.003 0.000 0.196 176 E C 0.790 177.408 176.600 0.030 0.000 1.008 176 E CA 0.280 56.702 56.400 0.035 0.000 0.852 176 E CB -0.143 29.574 29.700 0.027 0.000 0.783 176 E HN 0.316 nan 8.360 nan 0.000 0.505 177 I N 1.621 122.206 120.570 0.026 0.000 2.683 177 I HA 0.050 4.222 4.170 0.003 0.000 0.286 177 I C 1.814 177.945 176.117 0.024 0.000 1.175 177 I CA 0.517 61.830 61.300 0.022 0.000 1.429 177 I CB 0.533 38.545 38.000 0.020 0.000 1.371 177 I HN 0.073 nan 8.210 nan 0.000 0.569 178 R N 3.635 124.147 120.500 0.020 0.000 2.265 178 R HA 0.070 4.412 4.340 0.003 0.000 0.194 178 R C 0.470 176.771 176.300 0.002 0.000 0.931 178 R CA 0.033 56.141 56.100 0.014 0.000 1.032 178 R CB 0.200 30.510 30.300 0.015 0.000 0.980 178 R HN 0.615 nan 8.270 nan 0.000 0.497 179 E N 2.368 122.579 120.200 0.017 0.000 2.299 179 E HA 0.091 4.443 4.350 0.003 0.000 0.272 179 E C -0.502 176.093 176.600 -0.008 0.000 1.043 179 E CA -0.260 56.156 56.400 0.027 0.000 0.895 179 E CB 0.819 30.557 29.700 0.063 0.000 1.011 179 E HN -0.073 nan 8.360 nan 0.000 0.432 180 V N 2.183 122.054 119.914 -0.071 0.000 2.850 180 V HA 0.419 4.542 4.120 0.003 0.000 0.315 180 V C -0.132 175.922 176.094 -0.066 0.000 1.064 180 V CA -1.243 61.002 62.300 -0.092 0.000 0.979 180 V CB 1.714 33.349 31.823 -0.312 0.000 1.039 180 V HN 0.632 nan 8.190 nan 0.000 0.452 181 N N 2.133 120.841 118.700 0.012 0.000 2.401 181 N HA 0.443 5.185 4.740 0.003 0.000 0.255 181 N C 0.883 176.403 175.510 0.017 0.000 1.110 181 N CA 0.393 53.447 53.050 0.006 0.000 0.949 181 N CB 1.418 39.940 38.487 0.058 0.000 1.110 181 N HN 0.983 nan 8.380 nan 0.000 0.490 182 A N 3.443 126.210 122.820 -0.089 0.000 1.972 182 A HA 0.125 4.447 4.320 0.003 0.000 0.219 182 A C 1.514 179.051 177.584 -0.079 0.000 1.169 182 A CA 1.229 53.221 52.037 -0.075 0.000 0.635 182 A CB -0.992 17.923 19.000 -0.141 0.000 0.810 182 A HN 1.289 nan 8.150 nan 0.000 0.446 183 G N -2.370 106.281 108.800 -0.248 0.000 2.137 183 G HA2 -0.132 3.830 3.960 0.003 0.000 0.237 183 G HA3 -0.132 3.830 3.960 0.003 0.000 0.237 183 G C -0.017 174.661 174.900 -0.371 0.000 1.002 183 G CA 0.119 45.059 45.100 -0.268 0.000 0.702 183 G HN 1.024 nan 8.290 nan 0.000 0.515 184 V N 0.874 120.476 119.914 -0.519 0.000 2.357 184 V HA 0.674 4.796 4.120 0.003 0.000 0.284 184 V C -0.240 175.564 176.094 -0.484 0.000 1.018 184 V CA -0.951 61.151 62.300 -0.330 0.000 0.841 184 V CB 0.731 32.463 31.823 -0.151 0.000 0.991 184 V HN 0.281 nan 8.190 nan 0.000 0.437 185 Y N 2.216 122.458 120.300 -0.097 0.000 2.509 185 Y HA 0.818 5.369 4.550 0.003 0.000 0.341 185 Y C 0.315 176.018 175.900 -0.328 0.000 1.038 185 Y CA -1.040 56.878 58.100 -0.304 0.000 1.089 185 Y CB 2.109 40.266 38.460 -0.506 0.000 1.241 185 Y HN 0.622 nan 8.280 nan 0.000 0.468 186 A N 2.507 125.117 122.820 -0.349 0.000 2.340 186 A HA 0.750 5.072 4.320 0.003 0.000 0.297 186 A C -1.772 175.396 177.584 -0.694 0.000 1.195 186 A CA -0.479 51.278 52.037 -0.468 0.000 0.769 186 A CB -0.053 18.629 19.000 -0.530 0.000 1.163 186 A HN 0.555 nan 8.150 nan 0.000 0.472 187 F N 0.647 120.465 119.950 -0.220 0.000 2.443 187 F HA 0.498 5.027 4.527 0.003 0.000 0.335 187 F C 0.906 176.716 175.800 0.017 0.000 1.104 187 F CA 0.036 57.999 58.000 -0.062 0.000 1.013 187 F CB 1.589 40.577 39.000 -0.020 0.000 1.136 187 F HN 0.696 nan 8.300 nan 0.000 0.470 188 D N 3.164 123.791 120.400 0.378 0.000 2.383 188 D HA 0.172 4.814 4.640 0.003 0.000 0.252 188 D C 1.258 177.676 176.300 0.197 0.000 1.166 188 D CA -0.199 53.969 54.000 0.280 0.000 0.879 188 D CB 0.659 41.598 40.800 0.231 0.000 1.164 188 D HN 0.840 nan 8.370 nan 0.000 0.462 189 I N 1.304 121.960 120.570 0.145 0.000 2.163 189 I HA -0.129 4.043 4.170 0.003 0.000 0.243 189 I C 2.737 178.884 176.117 0.049 0.000 1.085 189 I CA 2.113 63.471 61.300 0.097 0.000 1.347 189 I CB -0.013 38.063 38.000 0.127 0.000 1.044 189 I HN 0.559 nan 8.210 nan 0.000 0.408 190 A N 0.831 123.682 122.820 0.051 0.000 1.865 190 A HA -0.222 4.100 4.320 0.003 0.000 0.217 190 A C 2.518 180.113 177.584 0.018 0.000 1.191 190 A CA 2.036 54.089 52.037 0.027 0.000 0.623 190 A CB -1.306 17.710 19.000 0.027 0.000 0.826 190 A HN 0.598 nan 8.150 nan 0.000 0.444 191 A N -0.491 122.357 122.820 0.047 0.000 1.892 191 A HA -0.136 4.186 4.320 0.003 0.000 0.218 191 A C 2.162 179.748 177.584 0.004 0.000 1.188 191 A CA 2.048 54.116 52.037 0.052 0.000 0.631 191 A CB -0.739 18.329 19.000 0.112 0.000 0.822 191 A HN 0.799 nan 8.150 nan 0.000 0.447 192 L N -0.021 121.184 121.223 -0.031 0.000 1.976 192 L HA -0.164 4.178 4.340 0.003 0.000 0.209 192 L C 2.448 179.197 176.870 -0.202 0.000 1.071 192 L CA 2.279 56.982 54.840 -0.230 0.000 0.746 192 L CB -1.026 40.836 42.059 -0.329 0.000 0.890 192 L HN 0.419 nan 8.230 nan 0.000 0.432 193 R N -0.504 119.921 120.500 -0.126 0.000 2.113 193 R HA -0.212 4.130 4.340 0.003 0.000 0.244 193 R C 2.506 178.753 176.300 -0.088 0.000 1.142 193 R CA 1.804 57.842 56.100 -0.104 0.000 0.953 193 R CB -1.021 29.243 30.300 -0.061 0.000 0.860 193 R HN 0.620 nan 8.270 nan 0.000 0.438 194 S N 0.701 116.365 115.700 -0.061 0.000 2.359 194 S HA -0.213 4.259 4.470 0.003 0.000 0.223 194 S C 2.185 176.752 174.600 -0.054 0.000 1.039 194 S CA 1.503 59.676 58.200 -0.045 0.000 1.042 194 S CB -0.293 62.894 63.200 -0.022 0.000 0.915 194 S HN 0.448 nan 8.310 nan 0.000 0.439 195 A N 1.221 124.003 122.820 -0.064 0.000 2.024 195 A HA 0.066 4.388 4.320 0.003 0.000 0.220 195 A C 2.302 179.835 177.584 -0.085 0.000 1.164 195 A CA 1.504 53.503 52.037 -0.062 0.000 0.643 195 A CB -0.761 18.204 19.000 -0.059 0.000 0.806 195 A HN 0.628 nan 8.150 nan 0.000 0.451 196 L N 0.226 121.377 121.223 -0.120 0.000 2.156 196 L HA -0.117 4.225 4.340 0.003 0.000 0.208 196 L C 2.708 179.526 176.870 -0.087 0.000 1.095 196 L CA 1.363 56.131 54.840 -0.120 0.000 0.770 196 L CB -0.410 41.557 42.059 -0.152 0.000 0.914 196 L HN 0.575 nan 8.230 nan 0.000 0.439 197 S N -0.457 115.197 115.700 -0.076 0.000 2.603 197 S HA -0.062 4.410 4.470 0.003 0.000 0.229 197 S C 1.540 176.111 174.600 -0.049 0.000 0.972 197 S CA 0.310 58.472 58.200 -0.062 0.000 0.935 197 S CB -0.209 62.958 63.200 -0.054 0.000 0.769 197 S HN 0.436 nan 8.310 nan 0.000 0.536 198 R N 0.287 120.759 120.500 -0.047 0.000 2.586 198 R HA 0.428 4.770 4.340 0.003 0.000 0.336 198 R C -0.648 175.630 176.300 -0.038 0.000 1.060 198 R CA -0.228 55.850 56.100 -0.036 0.000 1.079 198 R CB 0.204 30.488 30.300 -0.027 0.000 1.317 198 R HN 0.351 nan 8.270 nan 0.000 0.568 199 L N 1.095 122.291 121.223 -0.045 0.000 2.397 199 L HA 0.305 4.647 4.340 0.003 0.000 0.271 199 L C 0.644 177.480 176.870 -0.057 0.000 1.148 199 L CA 0.009 54.820 54.840 -0.049 0.000 0.825 199 L CB 1.217 43.248 42.059 -0.046 0.000 1.117 199 L HN 0.192 nan 8.230 nan 0.000 0.456 200 S N 0.149 115.803 115.700 -0.075 0.000 2.456 200 S HA 0.389 4.861 4.470 0.003 0.000 0.316 200 S C 0.770 175.291 174.600 -0.131 0.000 1.089 200 S CA -0.612 57.537 58.200 -0.085 0.000 1.101 200 S CB 0.968 64.123 63.200 -0.075 0.000 0.995 200 S HN 0.670 nan 8.310 nan 0.000 0.468 201 S N 2.053 117.689 115.700 -0.106 0.000 2.595 201 S HA -0.047 4.425 4.470 0.003 0.000 0.235 201 S C 0.643 175.161 174.600 -0.138 0.000 0.974 201 S CA 0.112 58.238 58.200 -0.124 0.000 0.942 201 S CB -0.478 62.682 63.200 -0.067 0.000 0.766 201 S HN 0.698 nan 8.310 nan 0.000 0.536 202 N N 3.767 122.393 118.700 -0.124 0.000 2.466 202 N HA 0.307 5.049 4.740 0.003 0.000 0.263 202 N C -0.113 175.317 175.510 -0.133 0.000 1.178 202 N CA 1.279 54.268 53.050 -0.101 0.000 0.983 202 N CB -1.563 36.882 38.487 -0.070 0.000 1.331 202 N HN 0.707 nan 8.380 nan 0.000 0.500 203 N N 0.782 119.403 118.700 -0.133 0.000 4.268 203 N HA 0.163 4.905 4.740 0.003 0.000 0.332 203 N C -0.092 175.263 175.510 -0.259 0.000 2.196 203 N CA -0.024 52.953 53.050 -0.121 0.000 2.816 203 N CB -1.317 nan 38.487 nan 0.000 0.347 203 N HN 0.793 nan 8.380 nan 0.000 0.618 204 A N -0.171 122.636 122.820 -0.022 0.000 2.603 204 A HA 0.463 4.786 4.320 0.003 0.000 0.277 204 A C 0.837 178.472 177.584 0.084 0.000 1.158 204 A CA 0.984 53.049 52.037 0.048 0.000 0.962 204 A CB 0.286 19.339 19.000 0.087 0.000 1.189 204 A HN 0.796 nan 8.150 nan 0.000 0.552 205 Q N -0.389 119.486 119.800 0.124 0.000 2.129 205 Q HA 0.138 4.480 4.340 0.003 0.000 0.274 205 Q C -0.496 175.534 176.000 0.050 0.000 0.854 205 Q CA -0.283 55.585 55.803 0.109 0.000 1.123 205 Q CB 0.738 29.580 28.738 0.174 0.000 1.226 205 Q HN 0.408 nan 8.270 nan 0.000 0.454 206 Q N -0.217 119.570 119.800 -0.022 0.000 2.411 206 Q HA -0.226 4.116 4.340 0.003 0.000 0.305 206 Q C -0.525 175.450 176.000 -0.042 0.000 1.273 206 Q CA 1.523 57.296 55.803 -0.050 0.000 0.895 206 Q CB -1.827 26.897 28.738 -0.023 0.000 1.198 206 Q HN 0.581 nan 8.270 nan 0.000 0.470 207 E N -1.307 118.851 120.200 -0.069 0.000 2.355 207 E HA 0.643 4.995 4.350 0.003 0.000 0.261 207 E C -0.659 175.870 176.600 -0.120 0.000 0.943 207 E CA -1.280 55.118 56.400 -0.004 0.000 0.806 207 E CB 0.949 30.759 29.700 0.183 0.000 1.286 207 E HN 0.100 nan 8.360 nan 0.000 0.424 208 L N 2.590 123.820 121.223 0.012 0.000 2.288 208 L HA 0.211 4.553 4.340 0.003 0.000 0.283 208 L C -1.025 175.945 176.870 0.167 0.000 1.072 208 L CA -0.261 54.585 54.840 0.010 0.000 0.862 208 L CB -0.635 41.451 42.059 0.045 0.000 1.245 208 L HN 0.348 nan 8.230 nan 0.000 0.432 209 Y N 3.094 123.396 120.300 0.002 0.000 2.496 209 Y HA 0.014 4.566 4.550 0.003 0.000 0.334 209 Y C 1.163 177.058 175.900 -0.008 0.000 1.080 209 Y CA -0.777 57.327 58.100 0.005 0.000 1.355 209 Y CB 0.543 39.012 38.460 0.014 0.000 1.193 209 Y HN 0.473 nan 8.280 nan 0.000 0.523 210 L N 3.090 124.392 121.223 0.133 0.000 2.187 210 L HA -0.181 4.161 4.340 0.003 0.000 0.213 210 L C 2.070 178.953 176.870 0.022 0.000 1.100 210 L CA 2.351 57.194 54.840 0.006 0.000 0.765 210 L CB -0.806 41.216 42.059 -0.061 0.000 0.904 210 L HN 0.793 nan 8.230 nan 0.000 0.437 211 T N -4.747 109.877 114.554 0.118 0.000 2.962 211 T HA -0.129 4.223 4.350 0.003 0.000 0.270 211 T C 1.549 176.343 174.700 0.157 0.000 1.088 211 T CA 1.054 63.251 62.100 0.161 0.000 1.127 211 T CB -0.570 68.388 68.868 0.151 0.000 0.883 211 T HN 0.271 nan 8.240 nan 0.000 0.493 212 D N 0.983 121.481 120.400 0.163 0.000 2.310 212 D HA 0.010 4.652 4.640 0.003 0.000 0.212 212 D C 2.070 178.418 176.300 0.080 0.000 0.965 212 D CA 0.196 54.268 54.000 0.120 0.000 0.879 212 D CB -0.341 40.513 40.800 0.090 0.000 0.921 212 D HN 0.276 nan 8.370 nan 0.000 0.510 213 V N 0.460 120.415 119.914 0.069 0.000 2.490 213 V HA -0.247 3.875 4.120 0.003 0.000 0.250 213 V C 2.622 178.788 176.094 0.119 0.000 1.061 213 V CA 0.871 63.206 62.300 0.059 0.000 1.064 213 V CB -0.364 31.467 31.823 0.013 0.000 0.670 213 V HN 0.181 nan 8.190 nan 0.000 0.461 214 I N -0.033 120.627 120.570 0.149 0.000 2.142 214 I HA -0.204 3.969 4.170 0.003 0.000 0.240 214 I C 2.760 178.941 176.117 0.107 0.000 1.078 214 I CA 1.247 62.638 61.300 0.152 0.000 1.343 214 I CB -1.635 36.463 38.000 0.163 0.000 1.046 214 I HN 0.535 nan 8.210 nan 0.000 0.405 215 A N 0.528 123.402 122.820 0.090 0.000 1.908 215 A HA -0.175 4.147 4.320 0.003 0.000 0.218 215 A C 2.235 179.852 177.584 0.055 0.000 1.181 215 A CA 1.776 53.852 52.037 0.066 0.000 0.627 215 A CB -0.646 18.390 19.000 0.059 0.000 0.818 215 A HN 0.480 nan 8.150 nan 0.000 0.445 216 I N -0.124 120.477 120.570 0.053 0.000 2.127 216 I HA -0.261 3.911 4.170 0.003 0.000 0.241 216 I C 2.510 178.654 176.117 0.046 0.000 1.075 216 I CA 1.484 62.807 61.300 0.038 0.000 1.334 216 I CB -1.408 36.607 38.000 0.025 0.000 1.040 216 I HN 0.310 nan 8.210 nan 0.000 0.405 217 L N -0.033 121.230 121.223 0.067 0.000 2.093 217 L HA -0.192 4.150 4.340 0.003 0.000 0.208 217 L C 2.757 179.668 176.870 0.068 0.000 1.085 217 L CA 0.817 55.703 54.840 0.076 0.000 0.755 217 L CB -0.631 41.498 42.059 0.116 0.000 0.904 217 L HN 0.205 nan 8.230 nan 0.000 0.435 218 R N 0.699 121.240 120.500 0.068 0.000 2.103 218 R HA -0.213 4.129 4.340 0.003 0.000 0.234 218 R C 2.549 178.874 176.300 0.042 0.000 1.132 218 R CA 2.306 58.439 56.100 0.055 0.000 0.925 218 R CB -1.187 29.144 30.300 0.052 0.000 0.842 218 R HN 0.273 nan 8.270 nan 0.000 0.430 219 S N 0.748 116.470 115.700 0.037 0.000 2.389 219 S HA -0.220 4.252 4.470 0.003 0.000 0.229 219 S C 0.683 175.298 174.600 0.025 0.000 1.048 219 S CA 1.850 60.067 58.200 0.028 0.000 1.117 219 S CB -0.861 62.353 63.200 0.024 0.000 1.020 219 S HN 0.682 nan 8.310 nan 0.000 0.430 220 D N 0.803 121.219 120.400 0.027 0.000 3.032 220 D HA 0.283 4.925 4.640 0.003 0.000 0.241 220 D C 0.822 177.138 176.300 0.027 0.000 1.196 220 D CA 0.491 54.504 54.000 0.023 0.000 0.927 220 D CB -1.370 39.441 40.800 0.020 0.000 1.129 220 D HN 0.606 nan 8.370 nan 0.000 0.458 221 G N 0.669 109.485 108.800 0.026 0.000 2.369 221 G HA2 -0.271 3.692 3.960 0.003 0.000 0.286 221 G HA3 -0.271 3.692 3.960 0.003 0.000 0.286 221 G C -0.176 174.744 174.900 0.032 0.000 0.938 221 G CA 0.475 45.591 45.100 0.026 0.000 1.271 221 G HN 0.692 nan 8.290 nan 0.000 0.488 222 Q N -0.326 119.499 119.800 0.042 0.000 2.423 222 Q HA 0.696 5.038 4.340 0.003 0.000 0.278 222 Q C 0.311 176.347 176.000 0.060 0.000 1.097 222 Q CA -0.085 55.749 55.803 0.052 0.000 0.809 222 Q CB 1.440 30.215 28.738 0.062 0.000 1.391 222 Q HN 0.525 nan 8.270 nan 0.000 0.428 223 T N -0.202 114.389 114.554 0.063 0.000 2.761 223 T HA 0.591 4.943 4.350 0.003 0.000 0.296 223 T C -0.388 174.371 174.700 0.098 0.000 0.934 223 T CA -0.561 61.579 62.100 0.068 0.000 1.091 223 T CB 0.355 69.251 68.868 0.048 0.000 0.896 223 T HN 0.295 nan 8.240 nan 0.000 0.515 224 V N 4.284 124.259 119.914 0.103 0.000 2.409 224 V HA 0.369 4.491 4.120 0.003 0.000 0.290 224 V C -0.497 175.676 176.094 0.132 0.000 1.017 224 V CA -0.880 61.493 62.300 0.122 0.000 0.841 224 V CB 1.014 32.896 31.823 0.098 0.000 1.003 224 V HN 1.066 nan 8.190 nan 0.000 0.426 225 H N 3.310 122.419 119.070 0.066 0.000 2.529 225 H HA 0.814 5.372 4.556 0.003 0.000 0.348 225 H C -0.189 175.170 175.328 0.051 0.000 1.152 225 H CA -0.199 55.883 56.048 0.055 0.000 1.202 225 H CB 1.843 31.636 29.762 0.052 0.000 1.562 225 H HN 0.773 nan 8.280 nan 0.000 0.515 226 A N 3.735 126.407 122.820 -0.247 0.000 2.363 226 A HA 0.353 4.675 4.320 0.003 0.000 0.296 226 A C -0.755 176.826 177.584 -0.005 0.000 1.237 226 A CA -0.590 51.422 52.037 -0.041 0.000 0.773 226 A CB 0.789 19.762 19.000 -0.045 0.000 1.153 226 A HN 0.574 nan 8.150 nan 0.000 0.473 227 S N 1.886 117.696 115.700 0.183 0.000 2.465 227 S HA 0.253 4.725 4.470 0.003 0.000 0.279 227 S C -0.188 174.471 174.600 0.099 0.000 1.201 227 S CA -0.368 57.944 58.200 0.186 0.000 1.053 227 S CB -0.010 63.296 63.200 0.178 0.000 0.953 227 S HN 0.707 nan 8.310 nan 0.000 0.488 228 H N 5.331 124.407 119.070 0.011 0.000 2.652 228 H HA 0.326 4.884 4.556 0.004 0.000 0.298 228 H C -0.869 174.448 175.328 -0.019 0.000 1.076 228 H CA -0.384 55.654 56.048 -0.018 0.000 1.360 228 H CB 0.635 30.381 29.762 -0.027 0.000 1.421 228 H HN 0.368 nan 8.280 nan 0.000 0.464 229 V N 7.280 126.994 119.914 -0.334 0.000 2.372 229 V HA -0.042 4.080 4.120 0.003 0.000 0.261 229 V C 1.103 177.045 176.094 -0.254 0.000 1.055 229 V CA -0.300 61.872 62.300 -0.214 0.000 0.930 229 V CB 0.851 32.569 31.823 -0.175 0.000 1.031 229 V HN 0.831 nan 8.190 nan 0.000 0.479 230 D N 2.157 122.539 120.400 -0.030 0.000 2.178 230 D HA -0.086 4.556 4.640 0.003 0.000 0.202 230 D C 0.858 177.150 176.300 -0.015 0.000 0.974 230 D CA 1.108 55.140 54.000 0.053 0.000 0.841 230 D CB 0.214 41.073 40.800 0.098 0.000 0.953 230 D HN 0.590 nan 8.370 nan 0.000 0.478 231 D N 0.109 120.486 120.400 -0.039 0.000 2.422 231 D HA 0.104 4.746 4.640 0.003 0.000 0.227 231 D C 0.780 177.039 176.300 -0.069 0.000 1.190 231 D CA -0.038 53.937 54.000 -0.042 0.000 0.905 231 D CB 0.824 41.603 40.800 -0.034 0.000 1.034 231 D HN -0.212 nan 8.370 nan 0.000 0.507 232 S N 2.446 118.102 115.700 -0.073 0.000 2.368 232 S HA -0.137 4.335 4.470 0.003 0.000 0.224 232 S C 2.144 176.702 174.600 -0.070 0.000 1.029 232 S CA 0.817 58.958 58.200 -0.098 0.000 0.988 232 S CB -0.139 63.003 63.200 -0.097 0.000 0.838 232 S HN 0.642 nan 8.310 nan 0.000 0.462 233 A N 2.054 124.847 122.820 -0.046 0.000 1.997 233 A HA -0.133 4.189 4.320 0.003 0.000 0.221 233 A C 2.042 179.606 177.584 -0.033 0.000 1.172 233 A CA 1.354 53.373 52.037 -0.030 0.000 0.645 233 A CB -0.983 18.002 19.000 -0.026 0.000 0.813 233 A HN 0.493 nan 8.150 nan 0.000 0.454 234 L N -1.575 119.623 121.223 -0.042 0.000 2.265 234 L HA -0.091 4.252 4.340 0.003 0.000 0.215 234 L C 1.926 178.774 176.870 -0.036 0.000 1.117 234 L CA 1.250 56.066 54.840 -0.040 0.000 0.782 234 L CB -0.204 41.828 42.059 -0.044 0.000 0.914 234 L HN 0.366 nan 8.230 nan 0.000 0.441 235 V N -1.253 118.635 119.914 -0.043 0.000 3.337 235 V HA 0.383 4.505 4.120 0.003 0.000 0.307 235 V C 0.870 176.963 176.094 -0.003 0.000 1.505 235 V CA -0.002 62.275 62.300 -0.039 0.000 1.072 235 V CB 0.689 32.462 31.823 -0.082 0.000 0.929 235 V HN 0.179 nan 8.190 nan 0.000 0.455 236 A N 0.281 123.107 122.820 0.011 0.000 2.445 236 A HA 0.684 5.006 4.320 0.003 0.000 0.242 236 A C 0.643 178.304 177.584 0.127 0.000 1.075 236 A CA 0.637 52.727 52.037 0.089 0.000 0.777 236 A CB 0.283 19.320 19.000 0.063 0.000 1.013 236 A HN 0.788 nan 8.150 nan 0.000 0.493 237 G N -0.623 108.307 108.800 0.218 0.000 2.454 237 G HA2 0.536 4.498 3.960 0.003 0.000 0.329 237 G HA3 0.536 4.498 3.960 0.003 0.000 0.329 237 G C -1.044 173.885 174.900 0.049 0.000 1.177 237 G CA -0.463 44.693 45.100 0.093 0.000 0.951 237 G HN 0.801 nan 8.290 nan 0.000 0.485 238 V N 1.912 121.832 119.914 0.009 0.000 2.347 238 V HA 0.282 4.404 4.120 0.003 0.000 0.280 238 V C 0.007 176.076 176.094 -0.041 0.000 1.021 238 V CA -0.708 61.589 62.300 -0.004 0.000 0.847 238 V CB 1.337 33.162 31.823 0.003 0.000 0.990 238 V HN 0.777 nan 8.190 nan 0.000 0.444 239 N N 3.250 121.922 118.700 -0.047 0.000 2.382 239 N HA 0.103 4.845 4.740 0.003 0.000 0.200 239 N C 0.187 175.666 175.510 -0.051 0.000 1.122 239 N CA 0.221 53.235 53.050 -0.061 0.000 0.870 239 N CB 0.802 39.247 38.487 -0.070 0.000 1.176 239 N HN 0.855 nan 8.380 nan 0.000 0.474 240 N N -1.117 117.562 118.700 -0.035 0.000 2.697 240 N HA 0.321 5.063 4.740 0.003 0.000 0.272 240 N C 0.175 175.667 175.510 -0.030 0.000 1.381 240 N CA -0.668 52.361 53.050 -0.035 0.000 0.797 240 N CB 1.261 39.740 38.487 -0.013 0.000 1.523 240 N HN -0.304 nan 8.380 nan 0.000 0.518 241 R N -0.429 120.057 120.500 -0.023 0.000 2.235 241 R HA 0.071 4.413 4.340 0.003 0.000 0.213 241 R C 0.956 177.266 176.300 0.016 0.000 1.059 241 R CA 0.483 56.583 56.100 -0.001 0.000 0.997 241 R CB -0.443 29.866 30.300 0.015 0.000 0.884 241 R HN 0.383 nan 8.270 nan 0.000 0.462 242 V N 1.359 121.281 119.914 0.013 0.000 2.307 242 V HA -0.244 3.878 4.120 0.003 0.000 0.245 242 V C 2.256 178.370 176.094 0.034 0.000 1.045 242 V CA 1.696 64.009 62.300 0.022 0.000 1.024 242 V CB -0.395 31.436 31.823 0.014 0.000 0.651 242 V HN 0.325 nan 8.190 nan 0.000 0.449 243 Q N -0.727 119.092 119.800 0.032 0.000 2.084 243 Q HA -0.211 4.131 4.340 0.003 0.000 0.202 243 Q C 2.273 178.299 176.000 0.043 0.000 0.978 243 Q CA 1.614 57.443 55.803 0.043 0.000 0.844 243 Q CB -0.344 28.421 28.738 0.044 0.000 0.898 243 Q HN 0.495 nan 8.270 nan 0.000 0.426 244 L N 0.949 122.192 121.223 0.033 0.000 1.990 244 L HA -0.224 4.118 4.340 0.003 0.000 0.213 244 L C 2.209 179.117 176.870 0.063 0.000 1.072 244 L CA 2.359 57.226 54.840 0.044 0.000 0.755 244 L CB -0.927 41.158 42.059 0.043 0.000 0.889 244 L HN 0.159 nan 8.230 nan 0.000 0.432 245 A N -1.121 121.737 122.820 0.062 0.000 1.933 245 A HA -0.231 4.091 4.320 0.003 0.000 0.218 245 A C 2.148 179.800 177.584 0.113 0.000 1.175 245 A CA 1.796 53.885 52.037 0.086 0.000 0.628 245 A CB -0.665 18.376 19.000 0.069 0.000 0.814 245 A HN 0.640 nan 8.150 nan 0.000 0.444 246 E N -0.230 120.019 120.200 0.082 0.000 2.077 246 E HA -0.163 4.189 4.350 0.003 0.000 0.193 246 E C 1.942 178.585 176.600 0.071 0.000 0.989 246 E CA 1.307 57.751 56.400 0.074 0.000 0.800 246 E CB -0.280 29.453 29.700 0.056 0.000 0.746 246 E HN 0.642 nan 8.360 nan 0.000 0.452 247 L N 0.385 121.646 121.223 0.063 0.000 2.109 247 L HA -0.098 4.244 4.340 0.003 0.000 0.207 247 L C 2.602 179.510 176.870 0.063 0.000 1.086 247 L CA 0.673 55.540 54.840 0.044 0.000 0.760 247 L CB -0.482 41.593 42.059 0.026 0.000 0.910 247 L HN 0.132 nan 8.230 nan 0.000 0.437 248 A N -0.201 122.687 122.820 0.113 0.000 1.873 248 A HA -0.308 4.014 4.320 0.003 0.000 0.218 248 A C 2.573 180.318 177.584 0.267 0.000 1.193 248 A CA 2.437 54.597 52.037 0.205 0.000 0.629 248 A CB -0.933 18.214 19.000 0.244 0.000 0.826 248 A HN 0.401 nan 8.150 nan 0.000 0.447 249 S N -0.750 115.102 115.700 0.253 0.000 2.368 249 S HA -0.221 4.251 4.470 0.003 0.000 0.225 249 S C 2.043 176.630 174.600 -0.023 0.000 1.030 249 S CA 1.914 60.176 58.200 0.104 0.000 0.999 249 S CB -0.352 62.925 63.200 0.128 0.000 0.844 249 S HN 0.580 nan 8.310 nan 0.000 0.459 250 E N 0.872 121.079 120.200 0.013 0.000 2.077 250 E HA -0.082 4.270 4.350 0.003 0.000 0.193 250 E C 1.908 178.490 176.600 -0.030 0.000 0.989 250 E CA 1.229 57.619 56.400 -0.017 0.000 0.800 250 E CB -0.703 28.993 29.700 -0.006 0.000 0.746 250 E HN 0.498 nan 8.360 nan 0.000 0.452 251 L N 0.766 121.982 121.223 -0.011 0.000 2.093 251 L HA -0.057 4.285 4.340 0.003 0.000 0.208 251 L C 1.915 178.775 176.870 -0.017 0.000 1.085 251 L CA 1.910 56.739 54.840 -0.018 0.000 0.755 251 L CB -0.858 41.185 42.059 -0.025 0.000 0.904 251 L HN 0.157 nan 8.230 nan 0.000 0.435 252 N N -0.336 118.346 118.700 -0.029 0.000 2.120 252 N HA -0.224 4.518 4.740 0.003 0.000 0.188 252 N C 2.132 177.555 175.510 -0.145 0.000 1.024 252 N CA 1.279 54.264 53.050 -0.109 0.000 0.852 252 N CB -0.219 38.042 38.487 -0.377 0.000 1.003 252 N HN 0.231 nan 8.380 nan 0.000 0.424 253 R N 0.408 120.816 120.500 -0.153 0.000 2.105 253 R HA -0.041 4.301 4.340 0.003 0.000 0.239 253 R C 1.895 178.148 176.300 -0.078 0.000 1.135 253 R CA 1.261 57.286 56.100 -0.125 0.000 0.967 253 R CB -0.052 30.184 30.300 -0.106 0.000 0.861 253 R HN 0.288 nan 8.270 nan 0.000 0.442 254 R N -0.581 119.883 120.500 -0.060 0.000 2.073 254 R HA -0.034 4.308 4.340 0.003 0.000 0.229 254 R C 2.339 178.611 176.300 -0.047 0.000 1.120 254 R CA 1.156 57.226 56.100 -0.049 0.000 0.967 254 R CB -0.211 30.063 30.300 -0.043 0.000 0.862 254 R HN 0.030 nan 8.270 nan 0.000 0.436 255 V N 0.314 120.211 119.914 -0.028 0.000 2.261 255 V HA -0.248 3.874 4.120 0.003 0.000 0.246 255 V C 2.280 178.402 176.094 0.046 0.000 1.047 255 V CA 1.786 64.084 62.300 -0.002 0.000 1.015 255 V CB -0.449 31.411 31.823 0.061 0.000 0.642 255 V HN 0.119 nan 8.190 nan 0.000 0.446 256 V N 0.338 120.279 119.914 0.046 0.000 2.252 256 V HA -0.321 3.801 4.120 0.003 0.000 0.249 256 V C 2.763 178.877 176.094 0.033 0.000 1.056 256 V CA 2.261 64.596 62.300 0.058 0.000 1.022 256 V CB -1.282 30.514 31.823 -0.045 0.000 0.641 256 V HN 0.578 nan 8.190 nan 0.000 0.445 257 A N -0.068 122.740 122.820 -0.020 0.000 1.917 257 A HA -0.233 4.089 4.320 0.003 0.000 0.219 257 A C 2.428 179.992 177.584 -0.034 0.000 1.182 257 A CA 2.556 54.575 52.037 -0.029 0.000 0.633 257 A CB -0.919 18.056 19.000 -0.042 0.000 0.819 257 A HN 0.639 nan 8.150 nan 0.000 0.448 258 A N -1.398 121.381 122.820 -0.069 0.000 1.902 258 A HA -0.206 4.116 4.320 0.003 0.000 0.217 258 A C 2.050 179.557 177.584 -0.129 0.000 1.181 258 A CA 1.629 53.593 52.037 -0.122 0.000 0.623 258 A CB -0.930 17.957 19.000 -0.188 0.000 0.818 258 A HN 0.679 nan 8.150 nan 0.000 0.443 259 H N -0.460 118.592 119.070 -0.031 0.000 2.387 259 H HA -0.109 4.449 4.556 0.003 0.000 0.299 259 H C 2.228 177.536 175.328 -0.034 0.000 1.090 259 H CA 1.820 57.850 56.048 -0.030 0.000 1.332 259 H CB -0.183 29.559 29.762 -0.032 0.000 1.386 259 H HN 0.682 nan 8.280 nan 0.000 0.516 260 Q N 0.228 120.073 119.800 0.074 0.000 2.050 260 Q HA -0.083 4.259 4.340 0.003 0.000 0.202 260 Q C 2.583 178.586 176.000 0.006 0.000 0.980 260 Q CA 0.937 56.754 55.803 0.023 0.000 0.840 260 Q CB -0.004 28.733 28.738 -0.001 0.000 0.898 260 Q HN 0.368 nan 8.270 nan 0.000 0.424 261 L N -0.122 121.097 121.223 -0.007 0.000 2.275 261 L HA -0.097 4.245 4.340 0.003 0.000 0.215 261 L C 1.996 178.860 176.870 -0.011 0.000 1.119 261 L CA 0.607 55.438 54.840 -0.015 0.000 0.790 261 L CB -0.299 41.745 42.059 -0.026 0.000 0.919 261 L HN 0.156 nan 8.230 nan 0.000 0.443 262 A N -0.506 122.310 122.820 -0.005 0.000 2.278 262 A HA 0.383 4.705 4.320 0.003 0.000 0.212 262 A C 1.585 179.179 177.584 0.017 0.000 1.213 262 A CA 0.683 52.721 52.037 0.003 0.000 0.840 262 A CB -0.290 18.711 19.000 0.001 0.000 0.866 262 A HN 0.493 nan 8.150 nan 0.000 0.489 263 G N -1.968 106.840 108.800 0.014 0.000 2.154 263 G HA2 -0.128 3.834 3.960 0.003 0.000 0.186 263 G HA3 -0.128 3.834 3.960 0.003 0.000 0.186 263 G C -0.067 174.836 174.900 0.005 0.000 1.000 263 G CA -0.072 45.032 45.100 0.007 0.000 0.664 263 G HN 0.732 nan 8.290 nan 0.000 0.513 264 V N 1.786 121.709 119.914 0.015 0.000 2.370 264 V HA 0.541 4.663 4.120 0.003 0.000 0.279 264 V C 0.806 176.884 176.094 -0.027 0.000 1.029 264 V CA -0.227 62.069 62.300 -0.006 0.000 0.870 264 V CB 1.501 33.325 31.823 0.001 0.000 0.984 264 V HN 0.248 nan 8.190 nan 0.000 0.451 265 T N 5.285 119.808 114.554 -0.052 0.000 2.769 265 T HA 0.304 4.656 4.350 0.003 0.000 0.293 265 T C -0.064 174.576 174.700 -0.099 0.000 0.931 265 T CA 0.098 62.155 62.100 -0.071 0.000 1.139 265 T CB 0.435 69.251 68.868 -0.086 0.000 0.881 265 T HN 0.416 nan 8.240 nan 0.000 0.532 266 V N 5.962 125.827 119.914 -0.083 0.000 2.350 266 V HA 0.167 4.289 4.120 0.003 0.000 0.285 266 V C 1.221 177.263 176.094 -0.088 0.000 1.014 266 V CA -0.553 61.690 62.300 -0.094 0.000 0.831 266 V CB 1.411 33.191 31.823 -0.073 0.000 1.000 266 V HN 0.748 nan 8.190 nan 0.000 0.433 267 V N 2.240 122.089 119.914 -0.108 0.000 2.270 267 V HA -0.078 4.044 4.120 0.003 0.000 0.245 267 V C 0.965 177.034 176.094 -0.041 0.000 1.043 267 V CA 2.036 64.293 62.300 -0.072 0.000 1.014 267 V CB -0.075 31.710 31.823 -0.064 0.000 0.645 267 V HN 0.984 nan 8.190 nan 0.000 0.447 268 D N -1.301 119.075 120.400 -0.039 0.000 2.404 268 D HA 0.269 4.911 4.640 0.003 0.000 0.267 268 D C -1.961 174.297 176.300 -0.069 0.000 1.194 268 D CA -2.223 51.755 54.000 -0.038 0.000 0.910 268 D CB 1.762 42.555 40.800 -0.012 0.000 1.090 268 D HN 0.030 nan 8.370 nan 0.000 0.511 269 P HA -0.172 nan 4.420 nan 0.000 0.216 269 P C 1.214 178.393 177.300 -0.202 0.000 1.154 269 P CA 1.652 64.670 63.100 -0.136 0.000 0.865 269 P CB 0.256 31.889 31.700 -0.113 0.000 0.789 270 A N -0.728 122.002 122.820 -0.151 0.000 1.978 270 A HA -0.177 4.145 4.320 0.003 0.000 0.220 270 A C 1.965 179.437 177.584 -0.187 0.000 1.170 270 A CA 2.415 54.352 52.037 -0.166 0.000 0.636 270 A CB -1.718 17.237 19.000 -0.074 0.000 0.810 270 A HN 0.382 nan 8.150 nan 0.000 0.448 271 T N -3.986 110.502 114.554 -0.110 0.000 3.174 271 T HA 0.303 4.655 4.350 0.003 0.000 0.269 271 T C 0.044 174.734 174.700 -0.017 0.000 1.017 271 T CA 0.238 62.333 62.100 -0.007 0.000 0.899 271 T CB -0.162 68.751 68.868 0.076 0.000 1.077 271 T HN 0.077 nan 8.240 nan 0.000 0.552 272 T N 2.453 116.896 114.554 -0.185 0.000 2.788 272 T HA 0.445 4.797 4.350 0.003 0.000 0.296 272 T C -1.259 173.303 174.700 -0.231 0.000 1.009 272 T CA -0.552 61.484 62.100 -0.106 0.000 0.949 272 T CB 0.344 69.159 68.868 -0.089 0.000 0.946 272 T HN 0.416 nan 8.240 nan 0.000 0.453 273 W N 3.905 125.208 121.300 0.004 0.000 2.349 273 W HA 0.645 5.306 4.660 0.003 0.000 0.309 273 W C -0.285 176.236 176.519 0.004 0.000 1.083 273 W CA -0.853 56.498 57.345 0.010 0.000 1.224 273 W CB 0.676 30.144 29.460 0.014 0.000 1.256 273 W HN 0.425 nan 8.180 nan 0.000 0.461 274 I N 4.061 124.746 120.570 0.192 0.000 2.439 274 I HA 0.155 4.327 4.170 0.003 0.000 0.285 274 I C -0.334 175.875 176.117 0.153 0.000 1.021 274 I CA -1.007 60.368 61.300 0.126 0.000 1.091 274 I CB 1.183 39.219 38.000 0.060 0.000 1.242 274 I HN 0.188 nan 8.210 nan 0.000 0.439 275 D N 3.686 124.165 120.400 0.131 0.000 2.368 275 D HA 0.033 4.675 4.640 0.003 0.000 0.240 275 D C 1.452 177.817 176.300 0.107 0.000 1.169 275 D CA -0.112 53.958 54.000 0.118 0.000 0.906 275 D CB 1.672 42.518 40.800 0.077 0.000 1.187 275 D HN 0.418 nan 8.370 nan 0.000 0.435 276 V N -0.997 118.973 119.914 0.094 0.000 2.626 276 V HA -0.146 3.976 4.120 0.003 0.000 0.252 276 V C 1.082 177.206 176.094 0.051 0.000 1.067 276 V CA 1.398 63.743 62.300 0.076 0.000 1.081 276 V CB -0.234 31.630 31.823 0.069 0.000 0.686 276 V HN 0.333 nan 8.190 nan 0.000 0.468 277 D N 0.578 120.997 120.400 0.032 0.000 2.347 277 D HA 0.134 4.776 4.640 0.003 0.000 0.213 277 D C 0.869 177.198 176.300 0.048 0.000 0.985 277 D CA 0.347 54.362 54.000 0.024 0.000 0.879 277 D CB 0.408 41.209 40.800 0.001 0.000 0.919 277 D HN 0.425 nan 8.370 nan 0.000 0.526 278 V N 2.179 122.134 119.914 0.069 0.000 2.599 278 V HA 0.037 4.159 4.120 0.003 0.000 0.300 278 V C 0.886 177.041 176.094 0.102 0.000 1.034 278 V CA 0.250 62.585 62.300 0.059 0.000 1.115 278 V CB 0.919 32.762 31.823 0.033 0.000 0.934 278 V HN 0.174 nan 8.190 nan 0.000 0.485 279 T N 4.000 118.588 114.554 0.058 0.000 2.823 279 T HA 0.811 5.163 4.350 0.003 0.000 0.279 279 T C -0.738 173.965 174.700 0.006 0.000 0.998 279 T CA -0.647 61.505 62.100 0.086 0.000 0.994 279 T CB 1.429 70.332 68.868 0.058 0.000 0.960 279 T HN 0.373 nan 8.240 nan 0.000 0.448 280 I N 1.638 122.217 120.570 0.015 0.000 2.582 280 I HA 0.560 4.732 4.170 0.003 0.000 0.292 280 I C 0.782 176.904 176.117 0.009 0.000 1.066 280 I CA -1.248 60.017 61.300 -0.059 0.000 1.053 280 I CB 2.246 40.105 38.000 -0.235 0.000 1.241 280 I HN 0.919 nan 8.210 nan 0.000 0.421 281 G N 3.496 112.291 108.800 -0.008 0.000 2.507 281 G HA2 0.361 4.323 3.960 0.003 0.000 0.271 281 G HA3 0.361 4.323 3.960 0.003 0.000 0.271 281 G C -0.194 174.707 174.900 0.001 0.000 1.189 281 G CA -0.550 44.552 45.100 0.003 0.000 0.859 281 G HN 0.758 nan 8.290 nan 0.000 0.542 282 R N 0.801 121.304 120.500 0.006 0.000 2.619 282 R HA -0.032 4.310 4.340 0.003 0.000 0.268 282 R C 0.027 176.323 176.300 -0.007 0.000 0.990 282 R CA 0.757 56.858 56.100 0.002 0.000 1.092 282 R CB 0.072 30.373 30.300 0.003 0.000 0.935 282 R HN 0.627 nan 8.270 nan 0.000 0.415 283 D N 0.696 121.089 120.400 -0.010 0.000 3.067 283 D HA -0.173 4.469 4.640 0.003 0.000 0.216 283 D C -0.484 175.801 176.300 -0.026 0.000 1.162 283 D CA 1.805 55.794 54.000 -0.017 0.000 0.960 283 D CB -1.060 39.733 40.800 -0.012 0.000 1.129 283 D HN 0.664 nan 8.370 nan 0.000 0.408 284 T N 0.242 114.778 114.554 -0.030 0.000 2.932 284 T HA 0.283 4.635 4.350 0.003 0.000 0.312 284 T C 0.594 175.254 174.700 -0.068 0.000 1.071 284 T CA -0.128 61.946 62.100 -0.043 0.000 1.128 284 T CB 1.503 70.342 68.868 -0.047 0.000 0.984 284 T HN -0.128 nan 8.240 nan 0.000 0.549 285 V N 4.707 124.569 119.914 -0.087 0.000 2.448 285 V HA 0.478 4.601 4.120 0.003 0.000 0.295 285 V C -0.071 175.898 176.094 -0.208 0.000 1.025 285 V CA -0.718 61.481 62.300 -0.168 0.000 0.859 285 V CB 1.516 33.213 31.823 -0.210 0.000 0.988 285 V HN 0.711 nan 8.190 nan 0.000 0.431 286 I N 4.843 125.273 120.570 -0.233 0.000 2.355 286 I HA 0.438 4.610 4.170 0.003 0.000 0.288 286 I C 0.047 176.023 176.117 -0.235 0.000 0.999 286 I CA -0.467 60.727 61.300 -0.176 0.000 1.163 286 I CB 0.996 38.932 38.000 -0.106 0.000 1.316 286 I HN 0.582 nan 8.210 nan 0.000 0.454 287 H N 5.885 124.940 119.070 -0.025 0.000 2.508 287 H HA 0.355 4.913 4.556 0.003 0.000 0.358 287 H C -2.233 173.089 175.328 -0.011 0.000 1.212 287 H CA -1.786 54.250 56.048 -0.020 0.000 1.356 287 H CB 0.944 30.692 29.762 -0.022 0.000 1.525 287 H HN 0.218 nan 8.280 nan 0.000 0.578 288 P HA -0.004 nan 4.420 nan 0.000 0.269 288 P C 0.553 177.900 177.300 0.079 0.000 1.217 288 P CA 0.689 63.833 63.100 0.073 0.000 0.783 288 P CB 0.276 32.015 31.700 0.065 0.000 0.898 289 G N 0.114 108.966 108.800 0.087 0.000 2.246 289 G HA2 -0.186 3.776 3.960 0.003 0.000 0.273 289 G HA3 -0.186 3.776 3.960 0.003 0.000 0.273 289 G C -0.103 174.863 174.900 0.110 0.000 1.055 289 G CA 0.020 45.185 45.100 0.108 0.000 0.851 289 G HN 0.613 nan 8.290 nan 0.000 0.500 290 T N 0.214 114.836 114.554 0.114 0.000 2.797 290 T HA 0.618 4.970 4.350 0.003 0.000 0.279 290 T C -0.112 174.673 174.700 0.141 0.000 0.991 290 T CA -0.377 61.781 62.100 0.096 0.000 0.979 290 T CB 1.710 70.612 68.868 0.058 0.000 0.943 290 T HN 0.361 nan 8.240 nan 0.000 0.444 291 Q N 2.134 122.006 119.800 0.120 0.000 2.337 291 Q HA 0.669 5.011 4.340 0.003 0.000 0.266 291 Q C -0.983 175.055 176.000 0.064 0.000 1.023 291 Q CA -0.499 55.387 55.803 0.138 0.000 0.829 291 Q CB 2.010 30.817 28.738 0.116 0.000 1.306 291 Q HN 0.531 nan 8.270 nan 0.000 0.449 292 L N 3.756 125.019 121.223 0.068 0.000 2.342 292 L HA 0.583 4.925 4.340 0.003 0.000 0.276 292 L C -0.977 175.915 176.870 0.036 0.000 0.997 292 L CA -0.413 54.441 54.840 0.023 0.000 0.838 292 L CB 0.526 42.578 42.059 -0.011 0.000 1.224 292 L HN 0.405 nan 8.230 nan 0.000 0.416 293 L N 1.751 122.984 121.223 0.016 0.000 2.301 293 L HA 0.867 5.210 4.340 0.003 0.000 0.264 293 L C 1.085 177.960 176.870 0.009 0.000 1.016 293 L CA -0.560 54.292 54.840 0.020 0.000 0.821 293 L CB 1.698 43.761 42.059 0.006 0.000 1.346 293 L HN 0.743 nan 8.230 nan 0.000 0.429 294 G N 0.882 109.688 108.800 0.011 0.000 2.583 294 G HA2 -0.309 3.653 3.960 0.003 0.000 0.292 294 G HA3 -0.309 3.653 3.960 0.003 0.000 0.292 294 G C 0.469 175.372 174.900 0.005 0.000 1.203 294 G CA 0.228 45.329 45.100 0.003 0.000 0.987 294 G HN 0.678 nan 8.290 nan 0.000 0.554 295 R N 0.942 121.443 120.500 0.001 0.000 2.586 295 R HA 0.246 4.588 4.340 0.003 0.000 0.306 295 R C 0.444 176.744 176.300 0.000 0.000 1.079 295 R CA 0.332 56.434 56.100 0.003 0.000 1.083 295 R CB -0.047 30.254 30.300 0.002 0.000 1.306 295 R HN 0.454 nan 8.270 nan 0.000 0.567 296 T N 2.418 116.970 114.554 -0.003 0.000 2.891 296 T HA -0.073 4.279 4.350 0.003 0.000 0.296 296 T C 0.244 174.938 174.700 -0.011 0.000 1.025 296 T CA 0.977 63.071 62.100 -0.011 0.000 1.149 296 T CB 0.466 69.325 68.868 -0.015 0.000 1.007 296 T HN 0.214 nan 8.240 nan 0.000 0.528 297 Q N 2.436 122.227 119.800 -0.014 0.000 2.330 297 Q HA 0.523 4.865 4.340 0.003 0.000 0.269 297 Q C -0.713 175.274 176.000 -0.022 0.000 1.022 297 Q CA -0.808 54.987 55.803 -0.013 0.000 0.796 297 Q CB 1.841 30.575 28.738 -0.005 0.000 1.271 297 Q HN 0.483 nan 8.270 nan 0.000 0.450 298 I N 1.828 122.380 120.570 -0.030 0.000 2.406 298 I HA 0.415 4.587 4.170 0.003 0.000 0.290 298 I C 0.826 176.928 176.117 -0.025 0.000 0.999 298 I CA -0.345 60.934 61.300 -0.034 0.000 1.124 298 I CB 1.123 39.091 38.000 -0.054 0.000 1.289 298 I HN 0.714 nan 8.210 nan 0.000 0.441 299 G N 4.072 112.861 108.800 -0.019 0.000 2.486 299 G HA2 0.459 4.421 3.960 0.003 0.000 0.272 299 G HA3 0.459 4.421 3.960 0.003 0.000 0.272 299 G C 0.210 175.102 174.900 -0.014 0.000 1.426 299 G CA -0.278 44.814 45.100 -0.012 0.000 1.058 299 G HN 0.753 nan 8.290 nan 0.000 0.531 300 G N -2.591 106.204 108.800 -0.009 0.000 2.451 300 G HA2 0.473 4.435 3.960 0.003 0.000 0.303 300 G HA3 0.473 4.435 3.960 0.003 0.000 0.303 300 G C 0.398 175.292 174.900 -0.010 0.000 1.166 300 G CA -0.531 44.563 45.100 -0.009 0.000 0.884 300 G HN 0.704 nan 8.290 nan 0.000 0.514 301 R N -1.510 118.983 120.500 -0.012 0.000 3.758 301 R HA -0.193 4.149 4.340 0.003 0.000 0.299 301 R C 0.223 176.517 176.300 -0.009 0.000 1.182 301 R CA 0.470 56.563 56.100 -0.010 0.000 0.809 301 R CB -2.565 27.732 30.300 -0.005 0.000 1.249 301 R HN 0.464 nan 8.270 nan 0.000 0.497 302 C N -0.424 118.867 119.300 -0.014 0.000 2.480 302 C HA 0.531 4.993 4.460 0.003 0.000 0.358 302 C C 1.105 176.092 174.990 -0.005 0.000 1.309 302 C CA -0.551 58.460 59.018 -0.011 0.000 2.465 302 C CB 1.374 29.104 27.740 -0.018 0.000 2.379 302 C HN 0.200 nan 8.230 nan 0.000 0.642 303 V N 2.343 122.264 119.914 0.012 0.000 2.409 303 V HA 0.433 4.555 4.120 0.003 0.000 0.290 303 V C -0.418 175.709 176.094 0.055 0.000 1.017 303 V CA -0.207 62.122 62.300 0.048 0.000 0.841 303 V CB 1.314 33.185 31.823 0.080 0.000 1.003 303 V HN 0.690 nan 8.190 nan 0.000 0.426 304 V N 4.015 123.964 119.914 0.058 0.000 2.555 304 V HA 0.993 5.115 4.120 0.003 0.000 0.302 304 V C 0.688 176.844 176.094 0.105 0.000 1.038 304 V CA 0.343 62.671 62.300 0.047 0.000 0.887 304 V CB 1.016 32.839 31.823 0.001 0.000 0.991 304 V HN 1.292 nan 8.190 nan 0.000 0.434 305 G N 5.796 114.636 108.800 0.066 0.000 2.698 305 G HA2 -0.080 3.882 3.960 0.003 0.000 0.225 305 G HA3 -0.080 3.882 3.960 0.003 0.000 0.225 305 G C -2.981 171.929 174.900 0.017 0.000 1.345 305 G CA -0.393 44.745 45.100 0.064 0.000 0.871 305 G HN 0.704 nan 8.290 nan 0.000 0.540 306 P HA 0.322 nan 4.420 nan 0.000 0.277 306 P C -0.379 176.918 177.300 -0.004 0.000 1.271 306 P CA 0.557 63.669 63.100 0.020 0.000 0.795 306 P CB 0.346 32.036 31.700 -0.017 0.000 1.101 307 D N -1.906 118.512 120.400 0.029 0.000 2.697 307 D HA -0.104 4.538 4.640 0.003 0.000 0.238 307 D C -0.600 175.723 176.300 0.038 0.000 1.152 307 D CA 1.212 55.234 54.000 0.036 0.000 0.666 307 D CB -1.759 39.050 40.800 0.016 0.000 1.037 307 D HN 0.318 nan 8.370 nan 0.000 0.423 308 T N 0.630 115.212 114.554 0.046 0.000 2.824 308 T HA 0.493 4.845 4.350 0.003 0.000 0.282 308 T C 0.064 174.784 174.700 0.033 0.000 0.993 308 T CA -0.310 61.812 62.100 0.037 0.000 0.967 308 T CB 1.948 70.827 68.868 0.018 0.000 0.960 308 T HN -0.101 nan 8.240 nan 0.000 0.441 309 T N 4.463 119.015 114.554 -0.003 0.000 2.864 309 T HA 0.563 4.915 4.350 0.003 0.000 0.299 309 T C -0.712 173.888 174.700 -0.167 0.000 1.011 309 T CA -0.521 61.526 62.100 -0.088 0.000 0.975 309 T CB 0.308 69.090 68.868 -0.142 0.000 0.962 309 T HN 0.327 nan 8.240 nan 0.000 0.448 310 L N 3.191 124.358 121.223 -0.094 0.000 2.376 310 L HA 0.573 4.915 4.340 0.003 0.000 0.275 310 L C -0.163 176.671 176.870 -0.061 0.000 0.987 310 L CA -0.740 54.053 54.840 -0.078 0.000 0.828 310 L CB 2.058 44.092 42.059 -0.042 0.000 1.249 310 L HN 0.541 nan 8.230 nan 0.000 0.409 311 T N 1.046 115.562 114.554 -0.063 0.000 2.809 311 T HA 0.246 4.598 4.350 0.003 0.000 0.284 311 T C -0.553 174.132 174.700 -0.025 0.000 0.992 311 T CA -0.470 61.608 62.100 -0.037 0.000 0.957 311 T CB 1.069 69.915 68.868 -0.036 0.000 0.942 311 T HN 0.604 nan 8.240 nan 0.000 0.439 312 D N 1.246 121.636 120.400 -0.016 0.000 2.689 312 D HA -0.126 4.516 4.640 0.003 0.000 0.237 312 D C -0.256 176.034 176.300 -0.017 0.000 1.148 312 D CA 0.598 54.591 54.000 -0.013 0.000 0.656 312 D CB -1.304 39.491 40.800 -0.010 0.000 1.050 312 D HN 0.303 nan 8.370 nan 0.000 0.426 313 V N -0.204 119.698 119.914 -0.020 0.000 2.483 313 V HA 0.732 4.854 4.120 0.003 0.000 0.295 313 V C 0.599 176.681 176.094 -0.020 0.000 1.035 313 V CA -0.695 61.592 62.300 -0.022 0.000 0.896 313 V CB 2.087 33.894 31.823 -0.026 0.000 0.986 313 V HN 0.357 nan 8.190 nan 0.000 0.447 314 A N 4.534 127.342 122.820 -0.019 0.000 2.288 314 A HA 0.815 5.137 4.320 0.003 0.000 0.320 314 A C -0.751 176.821 177.584 -0.020 0.000 1.217 314 A CA -0.452 51.574 52.037 -0.017 0.000 0.840 314 A CB 1.032 20.023 19.000 -0.015 0.000 1.179 314 A HN 0.694 nan 8.150 nan 0.000 0.504 315 V N 2.662 122.565 119.914 -0.019 0.000 2.487 315 V HA 0.641 4.763 4.120 0.003 0.000 0.298 315 V C 1.015 177.098 176.094 -0.018 0.000 1.028 315 V CA -0.213 62.075 62.300 -0.020 0.000 0.860 315 V CB 1.457 33.267 31.823 -0.022 0.000 0.991 315 V HN 1.138 nan 8.190 nan 0.000 0.427 316 G N 2.238 111.027 108.800 -0.018 0.000 2.588 316 G HA2 0.302 4.264 3.960 0.003 0.000 0.278 316 G HA3 0.302 4.264 3.960 0.003 0.000 0.278 316 G C -0.476 174.416 174.900 -0.013 0.000 1.307 316 G CA -0.460 44.631 45.100 -0.015 0.000 1.016 316 G HN 0.649 nan 8.290 nan 0.000 0.503 317 D N -0.638 119.756 120.400 -0.010 0.000 2.372 317 D HA 0.374 5.016 4.640 0.003 0.000 0.243 317 D C 1.335 177.630 176.300 -0.008 0.000 1.121 317 D CA 1.149 55.144 54.000 -0.008 0.000 0.898 317 D CB 1.034 41.831 40.800 -0.005 0.000 1.202 317 D HN 0.808 nan 8.370 nan 0.000 0.428 318 G N 0.688 109.484 108.800 -0.007 0.000 2.233 318 G HA2 -0.169 3.793 3.960 0.003 0.000 0.270 318 G HA3 -0.169 3.793 3.960 0.003 0.000 0.270 318 G C 0.495 175.391 174.900 -0.007 0.000 1.011 318 G CA 0.537 45.633 45.100 -0.005 0.000 0.762 318 G HN 0.783 nan 8.290 nan 0.000 0.511 319 A N -0.660 122.154 122.820 -0.010 0.000 2.287 319 A HA 0.821 5.143 4.320 0.003 0.000 0.273 319 A C 0.708 178.286 177.584 -0.009 0.000 1.091 319 A CA 0.707 52.736 52.037 -0.013 0.000 0.817 319 A CB 1.190 20.179 19.000 -0.017 0.000 1.069 319 A HN 1.565 nan 8.150 nan 0.000 0.492 320 S N 0.177 115.869 115.700 -0.012 0.000 2.596 320 S HA 0.535 5.007 4.470 0.003 0.000 0.318 320 S C -1.178 173.412 174.600 -0.017 0.000 1.097 320 S CA -0.501 57.693 58.200 -0.010 0.000 1.080 320 S CB 0.473 63.665 63.200 -0.014 0.000 0.991 320 S HN 0.860 nan 8.310 nan 0.000 0.471 321 V N 6.150 126.057 119.914 -0.011 0.000 2.327 321 V HA 0.446 4.568 4.120 0.003 0.000 0.272 321 V C -0.616 175.466 176.094 -0.021 0.000 1.019 321 V CA -0.631 61.659 62.300 -0.016 0.000 0.814 321 V CB 1.042 32.858 31.823 -0.011 0.000 1.040 321 V HN 0.698 nan 8.190 nan 0.000 0.440 322 V N 4.166 124.050 119.914 -0.050 0.000 2.495 322 V HA 0.541 4.663 4.120 0.003 0.000 0.298 322 V C 0.769 176.786 176.094 -0.128 0.000 1.031 322 V CA -1.030 61.218 62.300 -0.088 0.000 0.871 322 V CB 1.561 33.311 31.823 -0.122 0.000 0.988 322 V HN 0.894 nan 8.190 nan 0.000 0.432 323 R N 1.664 122.085 120.500 -0.132 0.000 3.158 323 R HA -0.152 4.190 4.340 0.003 0.000 0.244 323 R C -0.149 176.112 176.300 -0.065 0.000 0.900 323 R CA 0.650 56.655 56.100 -0.157 0.000 0.618 323 R CB -1.281 28.765 30.300 -0.424 0.000 1.061 323 R HN 0.783 nan 8.270 nan 0.000 0.471 324 T N -0.123 114.438 114.554 0.011 0.000 2.829 324 T HA 0.233 4.585 4.350 0.003 0.000 0.280 324 T C -0.552 174.234 174.700 0.143 0.000 0.999 324 T CA -0.576 61.571 62.100 0.078 0.000 0.983 324 T CB 1.810 70.701 68.868 0.039 0.000 0.968 324 T HN 0.221 nan 8.240 nan 0.000 0.446 325 H N 1.594 120.742 119.070 0.131 0.000 2.595 325 H HA 0.595 5.153 4.556 0.003 0.000 0.313 325 H C -0.265 175.214 175.328 0.251 0.000 1.023 325 H CA -0.204 55.941 56.048 0.162 0.000 1.218 325 H CB 0.844 30.680 29.762 0.123 0.000 1.403 325 H HN 0.876 nan 8.280 nan 0.000 0.477 326 G N 2.103 110.903 108.800 -0.001 0.000 2.659 326 G HA2 0.468 4.430 3.960 0.003 0.000 0.296 326 G HA3 0.468 4.430 3.960 0.003 0.000 0.296 326 G C -1.430 173.449 174.900 -0.034 0.000 1.369 326 G CA -0.586 44.534 45.100 0.033 0.000 0.937 326 G HN 0.588 nan 8.290 nan 0.000 0.485 327 S N -1.098 114.597 115.700 -0.009 0.000 2.556 327 S HA 0.653 5.125 4.470 0.003 0.000 0.271 327 S C 0.062 174.650 174.600 -0.020 0.000 1.135 327 S CA -0.050 58.140 58.200 -0.016 0.000 0.858 327 S CB 1.541 64.745 63.200 0.007 0.000 1.114 327 S HN 1.757 nan 8.310 nan 0.000 0.468 328 S N 0.836 116.525 115.700 -0.018 0.000 3.405 328 S HA -0.071 4.401 4.470 0.003 0.000 0.373 328 S C 0.071 174.655 174.600 -0.026 0.000 0.939 328 S CA 0.980 59.169 58.200 -0.018 0.000 1.295 328 S CB -2.014 61.179 63.200 -0.013 0.000 0.919 328 S HN 1.037 nan 8.310 nan 0.000 0.535 329 S N 0.071 115.754 115.700 -0.028 0.000 2.671 329 S HA 0.852 5.324 4.470 0.003 0.000 0.277 329 S C -0.456 174.126 174.600 -0.030 0.000 1.165 329 S CA -0.402 57.777 58.200 -0.034 0.000 0.822 329 S CB 2.297 65.472 63.200 -0.042 0.000 1.150 329 S HN 0.867 nan 8.310 nan 0.000 0.479 330 S N 0.218 115.899 115.700 -0.032 0.000 2.548 330 S HA 0.836 5.308 4.470 0.003 0.000 0.286 330 S C -1.295 173.285 174.600 -0.033 0.000 1.098 330 S CA -0.731 57.452 58.200 -0.029 0.000 0.930 330 S CB 0.797 63.981 63.200 -0.026 0.000 1.070 330 S HN 0.597 nan 8.310 nan 0.000 0.480 331 I N 2.036 122.587 120.570 -0.030 0.000 2.478 331 I HA 0.517 4.689 4.170 0.003 0.000 0.287 331 I C 0.852 176.950 176.117 -0.031 0.000 1.042 331 I CA -0.840 60.440 61.300 -0.033 0.000 1.067 331 I CB 1.954 39.936 38.000 -0.029 0.000 1.233 331 I HN 0.937 nan 8.210 nan 0.000 0.431 332 G N 3.575 112.353 108.800 -0.037 0.000 2.634 332 G HA2 0.141 4.103 3.960 0.003 0.000 0.255 332 G HA3 0.141 4.103 3.960 0.003 0.000 0.255 332 G C -0.330 174.553 174.900 -0.028 0.000 1.205 332 G CA -0.413 44.667 45.100 -0.034 0.000 0.884 332 G HN 0.555 nan 8.290 nan 0.000 0.549 333 D N -0.308 120.079 120.400 -0.022 0.000 2.525 333 D HA 0.282 4.924 4.640 0.003 0.000 0.235 333 D C 1.522 177.811 176.300 -0.017 0.000 1.137 333 D CA 1.686 55.676 54.000 -0.016 0.000 0.868 333 D CB 0.766 41.561 40.800 -0.009 0.000 1.180 333 D HN 0.856 nan 8.370 nan 0.000 0.465 334 G N 1.243 110.035 108.800 -0.014 0.000 2.180 334 G HA2 -0.230 3.732 3.960 0.003 0.000 0.263 334 G HA3 -0.230 3.732 3.960 0.003 0.000 0.263 334 G C 0.568 175.456 174.900 -0.020 0.000 0.989 334 G CA 0.579 45.672 45.100 -0.012 0.000 0.692 334 G HN 0.845 nan 8.290 nan 0.000 0.526 335 A N -0.459 122.345 122.820 -0.027 0.000 2.366 335 A HA 0.847 5.169 4.320 0.003 0.000 0.249 335 A C 0.662 178.229 177.584 -0.029 0.000 1.084 335 A CA 0.853 52.868 52.037 -0.036 0.000 0.794 335 A CB 0.855 19.829 19.000 -0.042 0.000 1.034 335 A HN 2.085 nan 8.150 nan 0.000 0.491 336 A N 0.996 123.796 122.820 -0.032 0.000 2.330 336 A HA 0.633 4.955 4.320 0.003 0.000 0.313 336 A C -0.888 176.677 177.584 -0.032 0.000 1.124 336 A CA -0.414 51.606 52.037 -0.029 0.000 0.774 336 A CB 1.092 20.077 19.000 -0.026 0.000 1.198 336 A HN 1.123 nan 8.150 nan 0.000 0.465 337 V N 1.879 121.775 119.914 -0.031 0.000 2.638 337 V HA 0.859 4.981 4.120 0.003 0.000 0.306 337 V C 0.597 176.666 176.094 -0.041 0.000 1.052 337 V CA 0.581 62.864 62.300 -0.029 0.000 0.885 337 V CB 1.127 32.938 31.823 -0.020 0.000 0.999 337 V HN 2.277 nan 8.190 nan 0.000 0.424 338 G N 5.793 114.566 108.800 -0.045 0.000 2.655 338 G HA2 -0.026 3.936 3.960 0.003 0.000 0.680 338 G HA3 -0.026 3.936 3.960 0.003 0.000 0.680 338 G C -3.111 171.719 174.900 -0.118 0.000 1.302 338 G CA -0.457 44.590 45.100 -0.088 0.000 0.872 338 G HN 0.709 nan 8.290 nan 0.000 0.540 339 P HA 0.598 nan 4.420 nan 0.000 0.279 339 P C -0.100 177.028 177.300 -0.286 0.000 1.252 339 P CA -0.029 62.830 63.100 -0.401 0.000 0.811 339 P CB 0.284 31.569 31.700 -0.692 0.000 1.035 340 F N -2.514 117.402 119.950 -0.056 0.000 2.950 340 F HA -0.147 4.382 4.527 0.003 0.000 0.334 340 F C -0.015 175.799 175.800 0.024 0.000 0.979 340 F CA 0.516 58.511 58.000 -0.008 0.000 1.140 340 F CB -2.930 36.028 39.000 -0.069 0.000 1.281 340 F HN 0.149 nan 8.300 nan 0.000 0.734 341 T N -0.150 114.509 114.554 0.175 0.000 2.856 341 T HA 0.568 4.920 4.350 0.003 0.000 0.283 341 T C -1.237 173.634 174.700 0.285 0.000 1.008 341 T CA -0.682 61.528 62.100 0.184 0.000 0.997 341 T CB 2.265 71.184 68.868 0.086 0.000 0.992 341 T HN 0.138 nan 8.240 nan 0.000 0.454 342 Y N 3.316 123.694 120.300 0.129 0.000 2.338 342 Y HA 0.576 5.128 4.550 0.003 0.000 0.328 342 Y C -1.566 174.400 175.900 0.111 0.000 0.965 342 Y CA -1.968 56.219 58.100 0.145 0.000 1.208 342 Y CB 0.504 39.057 38.460 0.156 0.000 1.132 342 Y HN 0.516 nan 8.280 nan 0.000 0.469 343 L N 7.635 128.849 121.223 -0.015 0.000 2.276 343 L HA 0.587 4.929 4.340 0.003 0.000 0.286 343 L C 0.078 176.772 176.870 -0.293 0.000 1.024 343 L CA -0.636 54.108 54.840 -0.159 0.000 0.826 343 L CB 1.190 43.223 42.059 -0.043 0.000 1.211 343 L HN 0.543 nan 8.230 nan 0.000 0.422 344 R N 3.065 123.327 120.500 -0.397 0.000 2.532 344 R HA 0.408 4.750 4.340 0.003 0.000 0.272 344 R C -2.334 173.890 176.300 -0.126 0.000 1.032 344 R CA -1.765 54.163 56.100 -0.287 0.000 1.089 344 R CB 0.526 30.649 30.300 -0.294 0.000 1.098 344 R HN 0.262 nan 8.270 nan 0.000 0.526 345 P HA -0.118 nan 4.420 nan 0.000 0.264 345 P C 0.335 177.608 177.300 -0.045 0.000 1.173 345 P CA 1.314 64.391 63.100 -0.039 0.000 0.761 345 P CB 0.383 32.074 31.700 -0.015 0.000 0.794 346 G N 1.172 109.948 108.800 -0.040 0.000 2.143 346 G HA2 -0.214 3.748 3.960 0.003 0.000 0.249 346 G HA3 -0.214 3.748 3.960 0.003 0.000 0.249 346 G C 0.190 175.058 174.900 -0.054 0.000 0.981 346 G CA 0.005 45.081 45.100 -0.041 0.000 0.665 346 G HN 0.605 nan 8.290 nan 0.000 0.528 347 T N 1.142 115.658 114.554 -0.064 0.000 2.794 347 T HA 0.600 4.952 4.350 0.003 0.000 0.296 347 T C 0.377 175.043 174.700 -0.056 0.000 0.949 347 T CA 0.800 62.857 62.100 -0.071 0.000 1.101 347 T CB 1.551 70.370 68.868 -0.082 0.000 0.905 347 T HN 1.444 nan 8.240 nan 0.000 0.516 348 A N 4.108 126.894 122.820 -0.056 0.000 2.410 348 A HA 0.637 4.959 4.320 0.003 0.000 0.289 348 A C -0.750 176.800 177.584 -0.055 0.000 1.200 348 A CA -0.709 51.298 52.037 -0.049 0.000 0.751 348 A CB 0.503 19.478 19.000 -0.042 0.000 1.161 348 A HN 0.728 nan 8.150 nan 0.000 0.459 349 L N 3.281 124.471 121.223 -0.055 0.000 2.287 349 L HA 0.747 5.089 4.340 0.003 0.000 0.287 349 L C 0.714 177.546 176.870 -0.065 0.000 1.022 349 L CA 0.180 54.982 54.840 -0.063 0.000 0.814 349 L CB 1.265 43.288 42.059 -0.060 0.000 1.217 349 L HN 0.700 nan 8.230 nan 0.000 0.420 350 G N 3.521 112.273 108.800 -0.080 0.000 2.667 350 G HA2 0.436 4.398 3.960 0.003 0.000 0.250 350 G HA3 0.436 4.398 3.960 0.003 0.000 0.250 350 G C -0.183 174.665 174.900 -0.087 0.000 1.212 350 G CA -0.205 44.844 45.100 -0.084 0.000 0.874 350 G HN 1.121 nan 8.290 nan 0.000 0.561 351 A N 0.203 122.979 122.820 -0.073 0.000 2.561 351 A HA 0.347 4.669 4.320 0.003 0.000 0.234 351 A C 1.027 178.557 177.584 -0.089 0.000 1.055 351 A CA 0.836 52.837 52.037 -0.060 0.000 0.756 351 A CB -0.065 18.916 19.000 -0.032 0.000 0.986 351 A HN 0.968 nan 8.150 nan 0.000 0.505 352 D N -0.061 120.300 120.400 -0.064 0.000 3.039 352 D HA -0.171 4.471 4.640 0.003 0.000 0.222 352 D C 0.691 176.927 176.300 -0.107 0.000 1.179 352 D CA 1.597 55.557 54.000 -0.066 0.000 0.880 352 D CB -1.590 39.187 40.800 -0.039 0.000 1.115 352 D HN 1.024 nan 8.370 nan 0.000 0.416 353 G N 0.483 109.213 108.800 -0.117 0.000 2.539 353 G HA2 0.355 4.317 3.960 0.003 0.000 0.258 353 G HA3 0.355 4.317 3.960 0.003 0.000 0.258 353 G C -0.141 174.711 174.900 -0.079 0.000 1.202 353 G CA -0.315 44.713 45.100 -0.120 0.000 0.851 353 G HN 0.089 nan 8.290 nan 0.000 0.556 354 K N 0.610 120.967 120.400 -0.073 0.000 2.426 354 K HA 0.487 4.809 4.320 0.003 0.000 0.254 354 K C -1.147 175.423 176.600 -0.050 0.000 0.936 354 K CA -0.646 55.609 56.287 -0.052 0.000 0.801 354 K CB 1.296 33.771 32.500 -0.042 0.000 1.139 354 K HN 0.337 nan 8.250 nan 0.000 0.424 355 L N 4.073 125.273 121.223 -0.039 0.000 2.353 355 L HA 0.409 4.751 4.340 0.003 0.000 0.270 355 L C 0.708 177.567 176.870 -0.018 0.000 1.003 355 L CA -0.868 53.956 54.840 -0.028 0.000 0.862 355 L CB 1.551 43.598 42.059 -0.021 0.000 1.221 355 L HN 0.805 nan 8.230 nan 0.000 0.430 356 G N 1.691 110.482 108.800 -0.015 0.000 2.489 356 G HA2 0.553 4.515 3.960 0.003 0.000 0.271 356 G HA3 0.553 4.515 3.960 0.003 0.000 0.271 356 G C 0.025 174.907 174.900 -0.029 0.000 1.427 356 G CA -0.207 44.886 45.100 -0.013 0.000 1.057 356 G HN 0.659 nan 8.290 nan 0.000 0.532 357 A N -1.720 121.038 122.820 -0.104 0.000 2.462 357 A HA 0.515 4.837 4.320 0.003 0.000 0.243 357 A C -0.114 177.268 177.584 -0.337 0.000 1.076 357 A CA -0.139 51.652 52.037 -0.411 0.000 0.773 357 A CB -0.614 17.908 19.000 -0.795 0.000 1.010 357 A HN 1.277 nan 8.150 nan 0.000 0.493 358 F N -0.623 119.453 119.950 0.211 0.000 3.074 358 F HA -0.149 4.380 4.527 0.003 0.000 0.287 358 F C -0.004 175.891 175.800 0.158 0.000 0.932 358 F CA 0.202 58.290 58.000 0.147 0.000 0.995 358 F CB -2.528 36.517 39.000 0.075 0.000 0.966 358 F HN 0.249 nan 8.300 nan 0.000 0.721 359 V N 0.172 120.227 119.914 0.236 0.000 2.513 359 V HA 0.580 4.702 4.120 0.003 0.000 0.299 359 V C 0.101 176.322 176.094 0.210 0.000 1.035 359 V CA -0.976 61.436 62.300 0.187 0.000 0.889 359 V CB 2.280 34.163 31.823 0.099 0.000 0.988 359 V HN 0.314 nan 8.190 nan 0.000 0.440 360 E N 3.528 123.858 120.200 0.216 0.000 2.234 360 E HA 0.682 5.034 4.350 0.003 0.000 0.266 360 E C -1.977 174.643 176.600 0.032 0.000 0.877 360 E CA -0.472 56.059 56.400 0.218 0.000 0.758 360 E CB 2.252 32.205 29.700 0.421 0.000 1.170 360 E HN 0.440 nan 8.360 nan 0.000 0.415 361 V N 4.675 124.539 119.914 -0.083 0.000 2.540 361 V HA 0.455 4.577 4.120 0.003 0.000 0.302 361 V C -0.409 175.570 176.094 -0.192 0.000 1.035 361 V CA -0.774 61.414 62.300 -0.187 0.000 0.873 361 V CB 1.791 33.531 31.823 -0.138 0.000 0.992 361 V HN 0.615 nan 8.190 nan 0.000 0.428 362 K N 3.704 123.977 120.400 -0.211 0.000 2.378 362 K HA 0.396 4.718 4.320 0.003 0.000 0.252 362 K C 0.203 176.738 176.600 -0.109 0.000 0.931 362 K CA -0.712 55.505 56.287 -0.117 0.000 0.794 362 K CB 1.170 33.676 32.500 0.011 0.000 1.181 362 K HN 0.649 nan 8.250 nan 0.000 0.425 363 N N 1.564 120.219 118.700 -0.074 0.000 2.699 363 N HA -0.183 4.559 4.740 0.003 0.000 0.256 363 N C -1.912 173.557 175.510 -0.068 0.000 0.993 363 N CA 1.136 54.152 53.050 -0.056 0.000 0.759 363 N CB -0.695 37.774 38.487 -0.030 0.000 0.906 363 N HN 0.522 nan 8.380 nan 0.000 0.541 364 S N -0.431 115.219 115.700 -0.083 0.000 2.549 364 S HA 0.561 5.033 4.470 0.003 0.000 0.280 364 S C -0.533 174.024 174.600 -0.072 0.000 1.109 364 S CA -0.693 57.456 58.200 -0.086 0.000 0.905 364 S CB 2.020 65.147 63.200 -0.122 0.000 1.081 364 S HN 0.189 nan 8.310 nan 0.000 0.477 365 T N 2.710 117.227 114.554 -0.062 0.000 2.758 365 T HA 0.544 4.896 4.350 0.003 0.000 0.285 365 T C -0.475 174.187 174.700 -0.063 0.000 0.981 365 T CA -0.289 61.777 62.100 -0.056 0.000 0.965 365 T CB 0.127 68.968 68.868 -0.044 0.000 0.927 365 T HN 0.406 nan 8.240 nan 0.000 0.448 366 I N 3.147 123.675 120.570 -0.069 0.000 2.382 366 I HA 0.380 4.552 4.170 0.003 0.000 0.285 366 I C 1.206 177.272 176.117 -0.086 0.000 1.007 366 I CA -0.893 60.361 61.300 -0.077 0.000 1.142 366 I CB 1.389 39.339 38.000 -0.083 0.000 1.289 366 I HN 0.673 nan 8.210 nan 0.000 0.453 367 G N 4.119 112.867 108.800 -0.086 0.000 2.699 367 G HA2 0.106 4.068 3.960 0.003 0.000 0.246 367 G HA3 0.106 4.068 3.960 0.003 0.000 0.246 367 G C 0.125 174.918 174.900 -0.179 0.000 1.219 367 G CA -0.233 44.806 45.100 -0.102 0.000 0.866 367 G HN 0.551 nan 8.290 nan 0.000 0.572 368 T N 0.290 114.716 114.554 -0.212 0.000 2.905 368 T HA 0.344 4.696 4.350 0.003 0.000 0.299 368 T C 1.603 175.825 174.700 -0.797 0.000 1.024 368 T CA 1.482 63.365 62.100 -0.361 0.000 1.151 368 T CB 0.454 69.176 68.868 -0.243 0.000 0.987 368 T HN 1.835 nan 8.240 nan 0.000 0.535 369 G N 3.379 111.786 108.800 -0.654 0.000 2.166 369 G HA2 -0.287 3.675 3.960 0.003 0.000 0.260 369 G HA3 -0.287 3.675 3.960 0.003 0.000 0.260 369 G C 0.342 174.995 174.900 -0.411 0.000 0.986 369 G CA 0.329 45.014 45.100 -0.693 0.000 0.683 369 G HN 0.833 nan 8.290 nan 0.000 0.527 370 T N 0.984 115.355 114.554 -0.304 0.000 2.851 370 T HA 0.475 4.827 4.350 0.003 0.000 0.298 370 T C 0.475 175.109 174.700 -0.109 0.000 0.977 370 T CA 0.201 62.206 62.100 -0.158 0.000 1.126 370 T CB 0.988 69.780 68.868 -0.128 0.000 0.916 370 T HN 0.394 nan 8.240 nan 0.000 0.529 371 K N 2.005 122.361 120.400 -0.073 0.000 2.206 371 K HA 0.579 4.902 4.320 0.003 0.000 0.264 371 K C -0.933 175.626 176.600 -0.069 0.000 0.967 371 K CA -0.773 55.475 56.287 -0.064 0.000 0.844 371 K CB 1.777 34.248 32.500 -0.048 0.000 1.099 371 K HN 0.253 nan 8.250 nan 0.000 0.441 372 V N 4.888 124.759 119.914 -0.072 0.000 2.266 372 V HA 0.127 4.249 4.120 0.003 0.000 0.266 372 V C -1.925 174.110 176.094 -0.099 0.000 1.036 372 V CA -1.605 60.647 62.300 -0.080 0.000 0.828 372 V CB 0.786 32.574 31.823 -0.060 0.000 1.081 372 V HN 0.620 nan 8.190 nan 0.000 0.449 373 P HA -0.139 nan 4.420 nan 0.000 0.215 373 P C 0.291 177.505 177.300 -0.143 0.000 1.163 373 P CA 1.745 64.712 63.100 -0.222 0.000 0.894 373 P CB 0.068 31.495 31.700 -0.456 0.000 0.791 374 H N -5.888 113.207 119.070 0.041 0.000 2.969 374 H HA 0.224 4.782 4.556 0.003 0.000 0.304 374 H C -0.459 174.944 175.328 0.125 0.000 1.400 374 H CA -1.196 54.895 56.048 0.072 0.000 1.182 374 H CB 0.120 29.934 29.762 0.086 0.000 1.865 374 H HN -0.219 nan 8.280 nan 0.000 0.512 375 L N 0.420 121.881 121.223 0.397 0.000 3.762 375 L HA -0.197 4.145 4.340 0.003 0.000 0.460 375 L C -0.946 176.059 176.870 0.224 0.000 1.255 375 L CA 1.210 56.253 54.840 0.339 0.000 0.783 375 L CB -1.602 40.657 42.059 0.334 0.000 1.600 375 L HN 0.863 nan 8.230 nan 0.000 0.862 376 T N -1.358 113.313 114.554 0.195 0.000 2.982 376 T HA 0.436 4.788 4.350 0.003 0.000 0.321 376 T C -1.217 173.595 174.700 0.186 0.000 1.229 376 T CA -0.652 61.538 62.100 0.150 0.000 1.044 376 T CB 1.949 70.861 68.868 0.073 0.000 1.184 376 T HN 0.110 nan 8.240 nan 0.000 0.477 377 Y N 2.414 122.747 120.300 0.055 0.000 2.360 377 Y HA 0.690 5.242 4.550 0.003 0.000 0.337 377 Y C -1.192 174.721 175.900 0.022 0.000 1.039 377 Y CA -0.882 57.245 58.100 0.045 0.000 1.109 377 Y CB 1.107 39.596 38.460 0.048 0.000 1.201 377 Y HN 0.411 nan 8.280 nan 0.000 0.458 378 V N 6.273 125.751 119.914 -0.728 0.000 2.357 378 V HA 0.587 4.709 4.120 0.003 0.000 0.281 378 V C 0.035 175.650 176.094 -0.798 0.000 1.015 378 V CA -0.421 61.534 62.300 -0.575 0.000 0.827 378 V CB 1.145 32.800 31.823 -0.280 0.000 1.018 378 V HN 1.019 nan 8.190 nan 0.000 0.432 379 G N 1.749 110.115 108.800 -0.723 0.000 2.416 379 G HA2 0.581 4.543 3.960 0.003 0.000 0.329 379 G HA3 0.581 4.543 3.960 0.003 0.000 0.329 379 G C -0.259 174.555 174.900 -0.144 0.000 1.173 379 G CA -0.411 44.446 45.100 -0.405 0.000 0.929 379 G HN 0.710 nan 8.290 nan 0.000 0.475 380 D N -0.894 119.453 120.400 -0.088 0.000 2.686 380 D HA -0.161 4.481 4.640 0.003 0.000 0.235 380 D C 0.636 176.907 176.300 -0.049 0.000 1.160 380 D CA 1.443 55.417 54.000 -0.044 0.000 0.645 380 D CB -0.956 39.840 40.800 -0.006 0.000 1.039 380 D HN 0.807 nan 8.370 nan 0.000 0.423 381 A N 0.260 123.037 122.820 -0.072 0.000 2.430 381 A HA 0.614 4.936 4.320 0.003 0.000 0.300 381 A C -0.753 176.798 177.584 -0.055 0.000 1.124 381 A CA -0.633 51.367 52.037 -0.063 0.000 0.766 381 A CB 2.260 21.210 19.000 -0.084 0.000 1.328 381 A HN 0.018 nan 8.150 nan 0.000 0.424 382 D N 0.928 121.303 120.400 -0.043 0.000 2.421 382 D HA 0.495 5.137 4.640 0.003 0.000 0.254 382 D C -1.259 175.020 176.300 -0.035 0.000 1.238 382 D CA 0.020 53.997 54.000 -0.038 0.000 0.919 382 D CB 0.400 41.183 40.800 -0.027 0.000 1.152 382 D HN 0.373 nan 8.370 nan 0.000 0.552 383 I N 2.663 123.207 120.570 -0.043 0.000 2.336 383 I HA 0.460 4.632 4.170 0.003 0.000 0.292 383 I C 1.499 177.595 176.117 -0.035 0.000 0.991 383 I CA -0.803 60.474 61.300 -0.040 0.000 1.227 383 I CB 1.895 39.864 38.000 -0.051 0.000 1.366 383 I HN 0.321 nan 8.210 nan 0.000 0.466 384 G N 4.890 113.678 108.800 -0.020 0.000 2.631 384 G HA2 0.146 4.108 3.960 0.003 0.000 0.271 384 G HA3 0.146 4.108 3.960 0.003 0.000 0.271 384 G C -0.092 174.799 174.900 -0.014 0.000 1.302 384 G CA -0.459 44.636 45.100 -0.008 0.000 1.002 384 G HN 0.654 nan 8.290 nan 0.000 0.519 385 E N -1.243 118.968 120.200 0.018 0.000 2.408 385 E HA 0.107 4.459 4.350 0.003 0.000 0.259 385 E C -0.563 176.088 176.600 0.084 0.000 1.110 385 E CA -0.143 56.264 56.400 0.012 0.000 0.929 385 E CB 0.341 30.142 29.700 0.168 0.000 0.971 385 E HN 0.406 nan 8.360 nan 0.000 0.438 386 Y N -0.389 119.902 120.300 -0.015 0.000 3.007 386 Y HA -0.288 4.264 4.550 0.003 0.000 0.212 386 Y C 0.200 176.091 175.900 -0.015 0.000 1.180 386 Y CA 0.111 58.203 58.100 -0.015 0.000 1.076 386 Y CB -1.773 36.680 38.460 -0.012 0.000 1.254 386 Y HN 0.182 nan 8.280 nan 0.000 0.534 387 S N -0.405 115.317 115.700 0.037 0.000 2.745 387 S HA 0.503 4.975 4.470 0.003 0.000 0.292 387 S C 0.059 174.659 174.600 -0.001 0.000 1.133 387 S CA -1.068 57.145 58.200 0.022 0.000 0.998 387 S CB 1.786 64.987 63.200 0.000 0.000 1.087 387 S HN 0.481 nan 8.310 nan 0.000 0.551 388 N N 0.710 119.407 118.700 -0.005 0.000 2.265 388 N HA 0.531 5.273 4.740 0.003 0.000 0.300 388 N C -1.883 173.609 175.510 -0.030 0.000 1.148 388 N CA -0.392 52.645 53.050 -0.022 0.000 0.772 388 N CB 1.217 39.695 38.487 -0.015 0.000 1.434 388 N HN 0.414 nan 8.380 nan 0.000 0.481 389 I N 0.851 121.393 120.570 -0.047 0.000 2.586 389 I HA 0.523 4.695 4.170 0.003 0.000 0.288 389 I C 0.055 176.137 176.117 -0.058 0.000 1.147 389 I CA -0.523 60.750 61.300 -0.045 0.000 1.047 389 I CB 0.983 38.954 38.000 -0.049 0.000 1.244 389 I HN 0.658 nan 8.210 nan 0.000 0.429 390 G N 3.659 112.437 108.800 -0.037 0.000 2.238 390 G HA2 0.592 4.554 3.960 0.003 0.000 0.276 390 G HA3 0.592 4.554 3.960 0.003 0.000 0.276 390 G C -1.568 173.334 174.900 0.003 0.000 1.744 390 G CA -0.091 44.992 45.100 -0.029 0.000 0.912 390 G HN 0.910 nan 8.290 nan 0.000 0.744 391 A N 0.000 122.839 122.820 0.031 0.000 2.254 391 A HA 0.000 4.322 4.320 0.003 0.000 0.244 391 A CA 0.000 52.065 52.037 0.046 0.000 0.836 391 A CB 0.000 19.048 19.000 0.079 0.000 0.831 391 A HN 0.000 nan 8.150 nan 0.000 0.486