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 2v67_1_H DATA FIRST_RESID 10 DATA SEQUENCE GAGFKAGVKD YRLTYYTPDY VVRDTDILAA FRMTPQPGVP PEECGAAVAA DATA SEQUENCE ESSTGTWTTV WTDGLTSLDR YKGRCYDIEP VPGEDNQYIA YVAYXIDLFE DATA SEQUENCE EGSVTNMFTS IVGNVFGFKA LRALRLEDLR IPPAYVKTFV GXPHGIQVER DATA SEQUENCE DKLNKYGRGL LGCTIKPKLG LSAKNYGRAV YECLRGGLDF TXDDENVNSQ DATA SEQUENCE PFMRWRDRFL FVAEAIYKAQ AETGEVKGHY LNATAGTCEE MMKRAVXAKE DATA SEQUENCE LGVPIIMHDY LTGGFTANTS LAIYCRDNGL LLHIHRAMHA VIDRQRNHGI DATA SEQUENCE HFRVLAKALR MSGGDHLHSG TVVGKLEGER EVILGFVDLM RDDYVEKDRS DATA SEQUENCE RGIYFTQDWX SMPGVMPVAS GGIHVWHMPA LVEIFGDDAC LQFGGGTLGH DATA SEQUENCE PWGNAPGAAA NRVALEACTQ ARNEGRDLAR EGGDVIRSAc KWSPELAAAc DATA SEQUENCE EVWKEIKFEF DTIDKL 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 174.916 174.900 0.027 0.000 0.946 10 G CA 0.000 45.112 45.100 0.021 0.000 0.502 11 A N -1.747 121.091 122.820 0.030 0.000 2.435 11 A HA 0.517 4.837 4.320 0.001 0.000 0.686 11 A C 0.610 178.231 177.584 0.061 0.000 0.138 11 A CA 0.523 52.582 52.037 0.036 0.000 0.024 11 A CB -1.179 17.839 19.000 0.029 0.000 3.974 11 A HN 2.509 nan 8.150 nan 0.000 0.548 12 G N 0.850 109.684 108.800 0.057 0.000 2.664 12 G HA2 0.568 4.529 3.960 0.001 0.000 0.242 12 G HA3 0.568 4.529 3.960 0.001 0.000 0.242 12 G C 0.036 175.026 174.900 0.149 0.000 1.225 12 G CA 0.297 45.450 45.100 0.088 0.000 0.849 12 G HN 1.917 nan 8.290 nan 0.000 0.581 13 F N 1.093 121.064 119.950 0.035 0.000 2.467 13 F HA 0.409 4.936 4.527 0.001 0.000 0.362 13 F C 0.465 176.282 175.800 0.027 0.000 1.090 13 F CA -0.761 57.270 58.000 0.053 0.000 1.202 13 F CB 0.843 39.904 39.000 0.101 0.000 1.113 13 F HN 0.225 nan 8.300 nan 0.000 0.541 14 K N 6.394 126.562 120.400 -0.387 0.000 2.425 14 K HA 0.620 4.940 4.320 0.001 0.000 0.259 14 K C -0.810 175.384 176.600 -0.678 0.000 0.978 14 K CA -0.667 55.310 56.287 -0.517 0.000 0.883 14 K CB 1.087 33.460 32.500 -0.212 0.000 1.110 14 K HN 0.832 nan 8.250 nan 0.000 0.436 15 A N 2.570 124.839 122.820 -0.918 0.000 2.445 15 A HA 0.631 4.951 4.320 0.001 0.000 0.242 15 A C 0.427 177.871 177.584 -0.234 0.000 1.075 15 A CA 0.811 52.531 52.037 -0.528 0.000 0.777 15 A CB 0.181 18.963 19.000 -0.364 0.000 1.013 15 A HN 0.975 nan 8.150 nan 0.000 0.493 16 G N -0.888 107.828 108.800 -0.141 0.000 2.355 16 G HA2 0.339 4.299 3.960 0.001 0.000 0.619 16 G HA3 0.339 4.299 3.960 0.001 0.000 0.619 16 G C -0.951 173.882 174.900 -0.112 0.000 1.337 16 G CA -0.444 44.594 45.100 -0.103 0.000 0.993 16 G HN 1.413 nan 8.290 nan 0.000 0.599 17 V N 1.406 121.281 119.914 -0.065 0.000 2.498 17 V HA 0.625 4.745 4.120 0.001 0.000 0.279 17 V C 0.701 176.761 176.094 -0.056 0.000 1.048 17 V CA 0.598 62.864 62.300 -0.057 0.000 0.967 17 V CB 1.058 32.915 31.823 0.056 0.000 0.988 17 V HN 1.054 nan 8.190 nan 0.000 0.473 18 K N 1.895 122.243 120.400 -0.087 0.000 2.433 18 K HA 0.616 4.936 4.320 0.001 0.000 0.252 18 K C -1.351 175.191 176.600 -0.097 0.000 1.015 18 K CA -1.090 55.158 56.287 -0.064 0.000 0.860 18 K CB 1.634 34.107 32.500 -0.044 0.000 1.359 18 K HN 0.330 nan 8.250 nan 0.000 0.452 19 D N 1.135 121.512 120.400 -0.040 0.000 2.455 19 D HA 0.005 4.646 4.640 0.001 0.000 0.241 19 D C 0.553 176.873 176.300 0.032 0.000 1.138 19 D CA 0.258 54.254 54.000 -0.008 0.000 0.877 19 D CB 0.185 41.009 40.800 0.040 0.000 1.187 19 D HN 0.453 nan 8.370 nan 0.000 0.451 20 Y N 1.550 121.907 120.300 0.094 0.000 2.207 20 Y HA -0.239 4.311 4.550 0.001 0.000 0.287 20 Y C 2.424 178.450 175.900 0.209 0.000 1.156 20 Y CA 1.338 59.534 58.100 0.159 0.000 1.182 20 Y CB -0.267 38.221 38.460 0.045 0.000 0.979 20 Y HN 0.470 nan 8.280 nan 0.000 0.521 21 R N 0.479 121.146 120.500 0.278 0.000 2.152 21 R HA -0.143 4.198 4.340 0.001 0.000 0.232 21 R C 1.724 178.143 176.300 0.198 0.000 1.117 21 R CA 1.621 57.858 56.100 0.230 0.000 0.981 21 R CB -1.109 29.265 30.300 0.123 0.000 0.870 21 R HN 0.364 nan 8.270 nan 0.000 0.451 22 L N 0.827 122.132 121.223 0.137 0.000 2.191 22 L HA -0.096 4.244 4.340 0.001 0.000 0.212 22 L C 1.559 178.441 176.870 0.020 0.000 1.103 22 L CA 1.589 56.473 54.840 0.072 0.000 0.769 22 L CB -0.233 41.852 42.059 0.043 0.000 0.908 22 L HN 0.326 nan 8.230 nan 0.000 0.438 23 T N -3.275 111.284 114.554 0.008 0.000 2.987 23 T HA 0.054 4.404 4.350 0.001 0.000 0.248 23 T C 1.017 175.494 174.700 -0.372 0.000 0.997 23 T CA 0.238 62.191 62.100 -0.245 0.000 1.013 23 T CB 0.148 68.752 68.868 -0.440 0.000 1.077 23 T HN 0.127 nan 8.240 nan 0.000 0.483 24 Y N -0.391 119.951 120.300 0.072 0.000 2.444 24 Y HA 0.412 4.963 4.550 0.001 0.000 0.249 24 Y C 0.072 176.021 175.900 0.082 0.000 1.134 24 Y CA -1.128 56.997 58.100 0.041 0.000 1.261 24 Y CB 0.466 38.946 38.460 0.034 0.000 1.143 24 Y HN 0.166 nan 8.280 nan 0.000 0.523 25 Y N 2.316 122.667 120.300 0.086 0.000 2.434 25 Y HA 0.392 4.942 4.550 0.001 0.000 0.341 25 Y C 0.077 175.996 175.900 0.033 0.000 0.965 25 Y CA -1.437 56.692 58.100 0.048 0.000 1.205 25 Y CB 0.609 39.091 38.460 0.037 0.000 1.121 25 Y HN 0.031 nan 8.280 nan 0.000 0.507 26 T N 5.527 119.892 114.554 -0.314 0.000 3.401 26 T HA 0.285 4.635 4.350 0.001 0.000 0.341 26 T C -2.305 172.239 174.700 -0.259 0.000 1.674 26 T CA -1.881 60.063 62.100 -0.259 0.000 1.600 26 T CB 0.977 69.777 68.868 -0.114 0.000 0.974 26 T HN 0.454 nan 8.240 nan 0.000 0.672 27 P HA 0.041 nan 4.420 nan 0.000 0.230 27 P C 0.284 177.550 177.300 -0.058 0.000 1.158 27 P CA 0.731 63.653 63.100 -0.297 0.000 0.769 27 P CB 0.235 31.708 31.700 -0.377 0.000 0.807 28 D N -1.933 118.440 120.400 -0.045 0.000 2.340 28 D HA 0.007 4.647 4.640 0.001 0.000 0.217 28 D C 0.324 176.642 176.300 0.030 0.000 1.081 28 D CA -0.312 53.685 54.000 -0.005 0.000 0.842 28 D CB -0.430 40.357 40.800 -0.022 0.000 0.934 28 D HN 0.195 nan 8.370 nan 0.000 0.511 29 Y N 1.787 122.051 120.300 -0.059 0.000 2.526 29 Y HA 0.143 4.693 4.550 0.001 0.000 0.330 29 Y C -0.194 175.641 175.900 -0.108 0.000 1.156 29 Y CA -0.213 57.841 58.100 -0.077 0.000 1.419 29 Y CB 0.621 39.040 38.460 -0.069 0.000 1.250 29 Y HN -0.336 nan 8.280 nan 0.000 0.540 30 V N 8.590 128.050 119.914 -0.757 0.000 2.364 30 V HA 0.218 4.338 4.120 0.001 0.000 0.272 30 V C -0.259 175.187 176.094 -1.080 0.000 1.036 30 V CA -0.791 61.108 62.300 -0.668 0.000 0.880 30 V CB 0.821 32.414 31.823 -0.383 0.000 0.991 30 V HN 0.742 nan 8.190 nan 0.000 0.460 31 V N 4.365 123.805 119.914 -0.789 0.000 2.843 31 V HA 0.429 4.550 4.120 0.001 0.000 0.305 31 V C 0.455 176.331 176.094 -0.365 0.000 1.065 31 V CA -0.554 61.385 62.300 -0.601 0.000 1.116 31 V CB 0.259 31.806 31.823 -0.459 0.000 0.968 31 V HN 0.831 nan 8.190 nan 0.000 0.487 32 R N 2.658 123.037 120.500 -0.203 0.000 2.500 32 R HA 0.299 4.639 4.340 0.001 0.000 0.275 32 R C 0.230 176.484 176.300 -0.078 0.000 1.051 32 R CA -0.551 55.482 56.100 -0.111 0.000 1.088 32 R CB 0.692 30.973 30.300 -0.032 0.000 1.063 32 R HN 0.772 nan 8.270 nan 0.000 0.511 33 D N 0.485 120.849 120.400 -0.060 0.000 2.371 33 D HA -0.088 4.553 4.640 0.001 0.000 0.221 33 D C 1.406 177.691 176.300 -0.026 0.000 0.986 33 D CA 1.296 55.270 54.000 -0.044 0.000 0.899 33 D CB 0.163 40.946 40.800 -0.029 0.000 0.902 33 D HN 0.628 nan 8.370 nan 0.000 0.530 34 T N -2.878 111.670 114.554 -0.011 0.000 3.040 34 T HA 0.041 4.391 4.350 0.001 0.000 0.250 34 T C 0.512 175.221 174.700 0.015 0.000 1.058 34 T CA -0.515 61.592 62.100 0.012 0.000 0.988 34 T CB 0.377 69.264 68.868 0.032 0.000 0.993 34 T HN -0.242 nan 8.240 nan 0.000 0.519 35 D N 1.859 122.265 120.400 0.010 0.000 2.414 35 D HA 0.292 4.933 4.640 0.001 0.000 0.242 35 D C -0.160 176.131 176.300 -0.014 0.000 1.129 35 D CA -0.333 53.691 54.000 0.040 0.000 0.885 35 D CB 0.640 41.470 40.800 0.050 0.000 1.198 35 D HN 0.196 nan 8.370 nan 0.000 0.437 36 I N 2.417 123.001 120.570 0.024 0.000 2.416 36 I HA 0.111 4.281 4.170 0.001 0.000 0.288 36 I C 0.186 176.334 176.117 0.051 0.000 1.051 36 I CA -0.051 61.200 61.300 -0.083 0.000 1.375 36 I CB 0.416 38.228 38.000 -0.312 0.000 1.407 36 I HN 0.064 nan 8.210 nan 0.000 0.516 37 L N 6.055 127.179 121.223 -0.164 0.000 2.331 37 L HA 0.881 5.221 4.340 0.001 0.000 0.275 37 L C -0.060 176.690 176.870 -0.200 0.000 1.022 37 L CA -0.807 53.932 54.840 -0.169 0.000 0.812 37 L CB 1.574 43.320 42.059 -0.523 0.000 1.257 37 L HN 0.662 nan 8.230 nan 0.000 0.435 38 A N 1.883 124.778 122.820 0.124 0.000 2.371 38 A HA 0.855 5.176 4.320 0.001 0.000 0.311 38 A C -0.704 176.934 177.584 0.089 0.000 1.068 38 A CA -0.534 51.523 52.037 0.033 0.000 0.744 38 A CB 1.701 20.676 19.000 -0.043 0.000 1.239 38 A HN 0.745 nan 8.150 nan 0.000 0.435 39 A N 1.937 124.700 122.820 -0.095 0.000 2.256 39 A HA 0.713 5.033 4.320 0.001 0.000 0.317 39 A C -1.198 176.037 177.584 -0.582 0.000 1.318 39 A CA -0.258 51.495 52.037 -0.474 0.000 0.894 39 A CB -0.233 18.322 19.000 -0.742 0.000 1.165 39 A HN 0.623 nan 8.150 nan 0.000 0.525 40 F N 1.738 121.486 119.950 -0.338 0.000 2.411 40 F HA 0.420 4.947 4.527 0.001 0.000 0.352 40 F C 0.967 176.619 175.800 -0.247 0.000 1.123 40 F CA -0.318 57.526 58.000 -0.260 0.000 1.044 40 F CB 1.527 40.389 39.000 -0.230 0.000 1.135 40 F HN 0.606 nan 8.300 nan 0.000 0.461 41 R N 5.449 125.933 120.500 -0.027 0.000 2.242 41 R HA 0.362 4.702 4.340 0.001 0.000 0.334 41 R C -0.779 175.529 176.300 0.015 0.000 1.071 41 R CA -0.134 55.961 56.100 -0.008 0.000 0.922 41 R CB 0.386 30.684 30.300 -0.004 0.000 1.023 41 R HN 0.812 nan 8.270 nan 0.000 0.458 42 M N 3.951 123.570 119.600 0.032 0.000 2.243 42 M HA 0.279 4.759 4.480 0.001 0.000 0.324 42 M C -1.222 175.127 176.300 0.082 0.000 1.031 42 M CA -0.301 55.006 55.300 0.012 0.000 0.949 42 M CB 2.140 34.729 32.600 -0.019 0.000 1.615 42 M HN 0.426 nan 8.290 nan 0.000 0.430 43 T N 6.407 120.993 114.554 0.054 0.000 2.963 43 T HA 0.462 4.812 4.350 0.001 0.000 0.343 43 T C -2.638 172.102 174.700 0.066 0.000 1.146 43 T CA -1.170 60.978 62.100 0.080 0.000 1.016 43 T CB 0.610 69.516 68.868 0.062 0.000 1.046 43 T HN 0.431 nan 8.240 nan 0.000 0.496 44 P HA 0.164 nan 4.420 nan 0.000 0.274 44 P C 0.131 177.458 177.300 0.045 0.000 1.237 44 P CA -0.639 62.484 63.100 0.039 0.000 0.793 44 P CB 0.589 32.299 31.700 0.018 0.000 0.977 45 Q N 1.793 121.611 119.800 0.030 0.000 2.454 45 Q HA 0.163 4.503 4.340 0.001 0.000 0.247 45 Q C -1.987 174.031 176.000 0.030 0.000 1.028 45 Q CA -1.357 54.464 55.803 0.031 0.000 0.910 45 Q CB -0.748 28.007 28.738 0.028 0.000 1.276 45 Q HN 0.324 nan 8.270 nan 0.000 0.489 46 P HA -0.033 nan 4.420 nan 0.000 0.261 46 P C 0.484 177.796 177.300 0.019 0.000 1.183 46 P CA 1.103 64.218 63.100 0.025 0.000 0.761 46 P CB 0.186 31.898 31.700 0.021 0.000 0.785 47 G N 1.464 110.274 108.800 0.017 0.000 2.175 47 G HA2 -0.195 3.765 3.960 0.001 0.000 0.244 47 G HA3 -0.195 3.765 3.960 0.001 0.000 0.244 47 G C -0.074 174.829 174.900 0.004 0.000 0.982 47 G CA -0.198 44.908 45.100 0.010 0.000 0.641 47 G HN 0.527 nan 8.290 nan 0.000 0.527 48 V N 2.547 122.461 119.914 -0.000 0.000 2.333 48 V HA 0.449 4.570 4.120 0.001 0.000 0.274 48 V C -1.566 174.494 176.094 -0.056 0.000 1.028 48 V CA -1.590 60.701 62.300 -0.016 0.000 0.851 48 V CB 1.402 33.220 31.823 -0.007 0.000 1.000 48 V HN 0.129 nan 8.190 nan 0.000 0.456 49 P HA 0.160 nan 4.420 nan 0.000 0.267 49 P C -2.069 175.089 177.300 -0.236 0.000 1.200 49 P CA -1.131 61.884 63.100 -0.142 0.000 0.772 49 P CB 0.206 31.829 31.700 -0.128 0.000 0.855 50 P HA -0.178 nan 4.420 nan 0.000 0.216 50 P C 1.056 178.086 177.300 -0.449 0.000 1.150 50 P CA 1.470 64.233 63.100 -0.562 0.000 0.837 50 P CB 0.061 31.147 31.700 -1.022 0.000 0.786 51 E N -0.548 119.365 120.200 -0.478 0.000 2.110 51 E HA -0.207 4.143 4.350 0.001 0.000 0.193 51 E C 2.007 178.363 176.600 -0.407 0.000 0.988 51 E CA 1.114 57.110 56.400 -0.674 0.000 0.804 51 E CB -0.594 28.609 29.700 -0.828 0.000 0.745 51 E HN 0.256 nan 8.360 nan 0.000 0.458 52 E N -0.078 119.976 120.200 -0.243 0.000 2.107 52 E HA -0.107 4.244 4.350 0.001 0.000 0.191 52 E C 1.863 178.389 176.600 -0.123 0.000 0.982 52 E CA 0.862 57.202 56.400 -0.100 0.000 0.809 52 E CB -0.530 29.149 29.700 -0.035 0.000 0.756 52 E HN 0.288 nan 8.360 nan 0.000 0.459 53 C N -0.294 118.896 119.300 -0.182 0.000 2.446 53 C HA 0.102 4.563 4.460 0.001 0.000 0.277 53 C C 2.664 177.482 174.990 -0.285 0.000 1.275 53 C CA 1.310 60.200 59.018 -0.214 0.000 1.727 53 C CB -1.362 26.267 27.740 -0.185 0.000 2.010 53 C HN 0.633 nan 8.230 nan 0.000 0.486 54 G N -0.067 108.578 108.800 -0.259 0.000 2.418 54 G HA2 -0.047 3.913 3.960 0.001 0.000 0.217 54 G HA3 -0.047 3.913 3.960 0.001 0.000 0.217 54 G C 1.941 176.719 174.900 -0.203 0.000 1.158 54 G CA 1.054 46.019 45.100 -0.225 0.000 0.771 54 G HN 0.704 nan 8.290 nan 0.000 0.545 55 A N 1.083 123.817 122.820 -0.143 0.000 1.930 55 A HA 0.317 4.638 4.320 0.001 0.000 0.217 55 A C 2.791 180.178 177.584 -0.329 0.000 1.175 55 A CA 2.109 54.115 52.037 -0.052 0.000 0.627 55 A CB -0.681 18.394 19.000 0.125 0.000 0.815 55 A HN 0.732 nan 8.150 nan 0.000 0.443 56 A N -0.555 121.936 122.820 -0.548 0.000 1.898 56 A HA 0.020 4.340 4.320 0.001 0.000 0.216 56 A C 2.214 179.192 177.584 -1.010 0.000 1.181 56 A CA 1.705 53.034 52.037 -1.180 0.000 0.620 56 A CB -0.876 17.548 19.000 -0.960 0.000 0.819 56 A HN 0.362 nan 8.150 nan 0.000 0.442 57 V N -0.128 119.341 119.914 -0.741 0.000 2.343 57 V HA -0.250 3.870 4.120 0.001 0.000 0.247 57 V C 3.055 178.831 176.094 -0.531 0.000 1.051 57 V CA 1.957 63.822 62.300 -0.724 0.000 1.036 57 V CB -1.188 30.148 31.823 -0.813 0.000 0.654 57 V HN 0.616 nan 8.190 nan 0.000 0.451 58 A N -0.123 122.454 122.820 -0.406 0.000 1.902 58 A HA -0.098 4.223 4.320 0.001 0.000 0.217 58 A C 2.415 179.790 177.584 -0.350 0.000 1.181 58 A CA 2.103 53.982 52.037 -0.264 0.000 0.623 58 A CB -0.767 18.155 19.000 -0.130 0.000 0.818 58 A HN 0.559 nan 8.150 nan 0.000 0.443 59 A N -0.486 121.915 122.820 -0.699 0.000 1.873 59 A HA -0.114 4.206 4.320 0.001 0.000 0.215 59 A C 1.841 179.105 177.584 -0.533 0.000 1.186 59 A CA 1.503 52.870 52.037 -1.118 0.000 0.616 59 A CB -0.372 17.805 19.000 -1.372 0.000 0.823 59 A HN 0.466 nan 8.150 nan 0.000 0.442 60 E N 0.363 120.264 120.200 -0.498 0.000 2.502 60 E HA -0.016 4.334 4.350 0.001 0.000 0.194 60 E C 1.205 177.726 176.600 -0.131 0.000 1.062 60 E CA 0.804 57.044 56.400 -0.266 0.000 0.867 60 E CB -0.020 29.451 29.700 -0.381 0.000 0.888 60 E HN 0.699 nan 8.360 nan 0.000 0.510 61 S N -0.850 114.785 115.700 -0.109 0.000 2.568 61 S HA 0.145 4.615 4.470 0.001 0.000 0.232 61 S C 1.289 175.971 174.600 0.136 0.000 0.975 61 S CA 0.208 58.442 58.200 0.057 0.000 0.949 61 S CB 0.302 63.603 63.200 0.169 0.000 0.829 61 S HN 0.139 nan 8.310 nan 0.000 0.479 62 S N 1.359 117.095 115.700 0.061 0.000 4.640 62 S HA 0.169 4.639 4.470 0.001 0.000 0.157 62 S C 1.318 175.937 174.600 0.033 0.000 0.963 62 S CA 0.577 58.829 58.200 0.086 0.000 1.235 62 S CB -0.226 63.079 63.200 0.175 0.000 1.848 62 S HN 0.529 nan 8.310 nan 0.000 0.751 63 T N -0.947 113.644 114.554 0.061 0.000 2.986 63 T HA 0.493 4.844 4.350 0.001 0.000 0.264 63 T C 0.781 175.532 174.700 0.084 0.000 0.964 63 T CA 0.411 62.561 62.100 0.083 0.000 0.895 63 T CB 0.203 69.176 68.868 0.174 0.000 1.163 63 T HN 0.760 nan 8.240 nan 0.000 0.517 64 G N 0.217 109.028 108.800 0.019 0.000 2.434 64 G HA2 0.575 4.535 3.960 0.001 0.000 0.330 64 G HA3 0.575 4.535 3.960 0.001 0.000 0.330 64 G C -0.926 174.026 174.900 0.087 0.000 1.155 64 G CA -0.320 44.813 45.100 0.054 0.000 0.917 64 G HN 0.262 nan 8.290 nan 0.000 0.493 65 T N -0.886 113.748 114.554 0.134 0.000 2.693 65 T HA 0.423 4.774 4.350 0.001 0.000 0.278 65 T C 0.730 175.552 174.700 0.203 0.000 0.994 65 T CA -0.496 61.726 62.100 0.204 0.000 1.033 65 T CB 0.799 69.739 68.868 0.121 0.000 1.342 65 T HN 0.674 nan 8.240 nan 0.000 0.538 66 W N 0.691 122.078 121.300 0.146 0.000 2.678 66 W HA 0.271 4.931 4.660 0.001 0.000 0.256 66 W C 0.329 176.814 176.519 -0.057 0.000 1.280 66 W CA 0.494 57.876 57.345 0.061 0.000 1.345 66 W CB -1.006 28.518 29.460 0.106 0.000 1.118 66 W HN 0.530 nan 8.180 nan 0.000 0.629 67 T N 0.904 114.996 114.554 -0.771 0.000 2.896 67 T HA 0.340 4.690 4.350 0.001 0.000 0.297 67 T C -0.463 174.008 174.700 -0.381 0.000 1.108 67 T CA -0.336 61.337 62.100 -0.711 0.000 1.004 67 T CB 1.850 69.933 68.868 -1.308 0.000 1.159 67 T HN -0.211 nan 8.240 nan 0.000 0.499 68 T N 2.634 117.075 114.554 -0.189 0.000 2.870 68 T HA 0.451 4.801 4.350 0.001 0.000 0.300 68 T C 0.253 175.019 174.700 0.110 0.000 0.989 68 T CA -0.395 61.702 62.100 -0.005 0.000 1.139 68 T CB 0.185 69.091 68.868 0.063 0.000 0.920 68 T HN 0.658 nan 8.240 nan 0.000 0.537 69 V N 2.886 122.823 119.914 0.039 0.000 2.547 69 V HA 0.483 4.603 4.120 0.001 0.000 0.299 69 V C 1.206 177.149 176.094 -0.251 0.000 1.040 69 V CA -1.159 61.080 62.300 -0.102 0.000 0.913 69 V CB 1.296 32.970 31.823 -0.247 0.000 0.992 69 V HN 1.049 nan 8.190 nan 0.000 0.449 70 W N 2.310 123.146 121.300 -0.773 0.000 2.425 70 W HA -0.086 4.574 4.660 0.001 0.000 0.277 70 W C 1.422 177.691 176.519 -0.417 0.000 1.231 70 W CA 1.396 58.103 57.345 -1.063 0.000 1.248 70 W CB -1.623 26.897 29.460 -1.566 0.000 1.117 70 W HN 0.743 nan 8.180 nan 0.000 0.568 71 T N -0.888 113.030 114.554 -1.060 0.000 2.962 71 T HA -0.196 4.154 4.350 0.001 0.000 0.270 71 T C 1.116 175.585 174.700 -0.384 0.000 1.088 71 T CA 1.504 63.023 62.100 -0.970 0.000 1.127 71 T CB -0.612 67.601 68.868 -1.091 0.000 0.883 71 T HN -0.091 nan 8.240 nan 0.000 0.493 72 D N 2.148 122.399 120.400 -0.249 0.000 2.172 72 D HA -0.078 4.562 4.640 0.001 0.000 0.196 72 D C 2.333 178.611 176.300 -0.037 0.000 0.999 72 D CA 1.519 55.460 54.000 -0.098 0.000 0.856 72 D CB -0.939 39.841 40.800 -0.034 0.000 0.934 72 D HN 0.600 nan 8.370 nan 0.000 0.453 73 G N 0.063 108.859 108.800 -0.006 0.000 2.471 73 G HA2 -0.144 3.817 3.960 0.001 0.000 0.219 73 G HA3 -0.144 3.817 3.960 0.001 0.000 0.219 73 G C 1.627 176.555 174.900 0.047 0.000 1.125 73 G CA 0.085 45.214 45.100 0.049 0.000 0.775 73 G HN 0.284 nan 8.290 nan 0.000 0.548 74 L N -0.329 120.906 121.223 0.021 0.000 2.313 74 L HA 0.157 4.498 4.340 0.001 0.000 0.214 74 L C 1.730 178.611 176.870 0.019 0.000 1.119 74 L CA 0.478 55.334 54.840 0.027 0.000 0.809 74 L CB -0.034 42.027 42.059 0.004 0.000 0.933 74 L HN 0.206 nan 8.230 nan 0.000 0.449 75 T N -2.306 112.257 114.554 0.014 0.000 2.762 75 T HA 0.292 4.643 4.350 0.001 0.000 0.272 75 T C -0.380 174.372 174.700 0.086 0.000 0.982 75 T CA -0.461 61.677 62.100 0.064 0.000 1.013 75 T CB 1.939 70.834 68.868 0.045 0.000 1.309 75 T HN -0.119 nan 8.240 nan 0.000 0.572 76 S N 1.661 117.453 115.700 0.154 0.000 2.577 76 S HA 0.351 4.822 4.470 0.001 0.000 0.294 76 S C 0.877 175.534 174.600 0.096 0.000 1.161 76 S CA -0.701 57.543 58.200 0.072 0.000 1.143 76 S CB 0.221 63.418 63.200 -0.005 0.000 0.991 76 S HN 0.569 nan 8.310 nan 0.000 0.475 77 L N 4.245 125.502 121.223 0.057 0.000 2.131 77 L HA 0.000 4.341 4.340 0.001 0.000 0.210 77 L C 1.773 178.622 176.870 -0.035 0.000 1.092 77 L CA 1.878 56.742 54.840 0.039 0.000 0.759 77 L CB -0.455 41.593 42.059 -0.018 0.000 0.903 77 L HN 0.591 nan 8.230 nan 0.000 0.435 78 D N -0.921 119.435 120.400 -0.074 0.000 2.158 78 D HA -0.241 4.400 4.640 0.001 0.000 0.197 78 D C 2.309 178.522 176.300 -0.144 0.000 0.995 78 D CA 1.093 55.027 54.000 -0.110 0.000 0.846 78 D CB -0.071 40.677 40.800 -0.087 0.000 0.941 78 D HN 0.310 nan 8.370 nan 0.000 0.456 79 R N -0.952 119.421 120.500 -0.211 0.000 2.115 79 R HA -0.103 4.237 4.340 0.001 0.000 0.226 79 R C 1.340 177.362 176.300 -0.463 0.000 1.100 79 R CA 1.015 56.868 56.100 -0.413 0.000 0.980 79 R CB 0.067 29.955 30.300 -0.687 0.000 0.875 79 R HN 0.231 nan 8.270 nan 0.000 0.445 80 Y N 0.343 120.622 120.300 -0.036 0.000 2.444 80 Y HA 0.156 4.706 4.550 0.001 0.000 0.252 80 Y C 0.072 175.963 175.900 -0.014 0.000 1.091 80 Y CA -0.353 57.730 58.100 -0.027 0.000 1.276 80 Y CB 0.254 38.696 38.460 -0.029 0.000 1.170 80 Y HN -0.075 nan 8.280 nan 0.000 0.517 81 K N 1.230 121.689 120.400 0.098 0.000 2.436 81 K HA 0.325 4.645 4.320 0.001 0.000 0.275 81 K C 0.612 177.239 176.600 0.045 0.000 0.999 81 K CA 0.077 56.434 56.287 0.116 0.000 0.980 81 K CB 0.628 33.127 32.500 -0.001 0.000 0.919 81 K HN 0.137 nan 8.250 nan 0.000 0.484 82 G N 2.666 111.524 108.800 0.097 0.000 2.483 82 G HA2 0.198 4.158 3.960 0.001 0.000 0.248 82 G HA3 0.198 4.158 3.960 0.001 0.000 0.248 82 G C -0.778 174.088 174.900 -0.057 0.000 1.248 82 G CA -0.867 44.167 45.100 -0.111 0.000 0.838 82 G HN 0.655 nan 8.290 nan 0.000 0.566 83 R N 0.546 120.936 120.500 -0.184 0.000 2.483 83 R HA 0.264 4.604 4.340 0.001 0.000 0.303 83 R C -0.975 175.347 176.300 0.036 0.000 0.987 83 R CA -0.639 55.397 56.100 -0.107 0.000 0.881 83 R CB 1.751 31.827 30.300 -0.373 0.000 1.177 83 R HN 0.519 nan 8.270 nan 0.000 0.451 84 C N 5.351 124.706 119.300 0.091 0.000 2.520 84 C HA 0.173 4.633 4.460 0.001 0.000 0.369 84 C C 1.096 176.198 174.990 0.186 0.000 1.244 84 C CA -0.409 58.693 59.018 0.141 0.000 1.677 84 C CB -1.231 26.614 27.740 0.176 0.000 2.324 84 C HN 0.977 nan 8.230 nan 0.000 0.557 85 Y N 1.959 122.342 120.300 0.138 0.000 2.444 85 Y HA 0.523 5.074 4.550 0.001 0.000 0.249 85 Y C 0.271 176.245 175.900 0.124 0.000 1.134 85 Y CA -0.391 57.768 58.100 0.098 0.000 1.261 85 Y CB 0.006 38.580 38.460 0.191 0.000 1.143 85 Y HN 0.509 nan 8.280 nan 0.000 0.523 86 D N 0.425 120.737 120.400 -0.147 0.000 2.769 86 D HA 0.469 5.109 4.640 0.001 0.000 0.219 86 D C -1.668 174.730 176.300 0.163 0.000 1.245 86 D CA -0.407 53.590 54.000 -0.005 0.000 0.801 86 D CB 2.036 42.718 40.800 -0.196 0.000 1.598 86 D HN 0.165 nan 8.370 nan 0.000 0.485 87 I N 2.141 122.832 120.570 0.201 0.000 2.478 87 I HA 0.298 4.468 4.170 0.001 0.000 0.287 87 I C -0.384 175.864 176.117 0.217 0.000 1.042 87 I CA -0.624 60.794 61.300 0.196 0.000 1.067 87 I CB 2.012 40.056 38.000 0.074 0.000 1.233 87 I HN 0.134 nan 8.210 nan 0.000 0.431 88 E N 7.591 127.954 120.200 0.272 0.000 2.179 88 E HA 0.411 4.762 4.350 0.001 0.000 0.275 88 E C -2.451 174.289 176.600 0.234 0.000 0.945 88 E CA -1.866 54.674 56.400 0.234 0.000 0.792 88 E CB 1.790 31.642 29.700 0.253 0.000 1.125 88 E HN 0.263 nan 8.360 nan 0.000 0.397 89 P HA 0.058 nan 4.420 nan 0.000 0.274 89 P C -0.508 176.781 177.300 -0.018 0.000 1.237 89 P CA -0.356 62.776 63.100 0.055 0.000 0.793 89 P CB 0.835 32.562 31.700 0.045 0.000 0.977 90 V N 4.014 123.853 119.914 -0.124 0.000 2.383 90 V HA 0.231 4.352 4.120 0.001 0.000 0.275 90 V C -1.840 174.213 176.094 -0.068 0.000 1.036 90 V CA -1.853 60.406 62.300 -0.069 0.000 0.889 90 V CB 0.805 32.584 31.823 -0.074 0.000 0.985 90 V HN 0.572 nan 8.190 nan 0.000 0.459 91 P HA 0.219 nan 4.420 nan 0.000 0.267 91 P C 0.853 178.136 177.300 -0.028 0.000 1.209 91 P CA 0.939 64.022 63.100 -0.028 0.000 0.763 91 P CB 0.960 32.650 31.700 -0.017 0.000 0.816 92 G N 1.895 110.677 108.800 -0.030 0.000 2.194 92 G HA2 -0.150 3.810 3.960 0.001 0.000 0.236 92 G HA3 -0.150 3.810 3.960 0.001 0.000 0.236 92 G C -0.164 174.716 174.900 -0.033 0.000 0.987 92 G CA -0.322 44.764 45.100 -0.023 0.000 0.635 92 G HN 0.564 nan 8.290 nan 0.000 0.520 93 E N 0.303 120.468 120.200 -0.059 0.000 2.248 93 E HA 0.456 4.807 4.350 0.001 0.000 0.267 93 E C -0.092 176.438 176.600 -0.116 0.000 0.877 93 E CA -0.468 55.884 56.400 -0.080 0.000 0.759 93 E CB 1.603 31.245 29.700 -0.097 0.000 1.182 93 E HN 0.192 nan 8.360 nan 0.000 0.418 94 D N 0.899 121.246 120.400 -0.089 0.000 2.194 94 D HA -0.093 4.547 4.640 0.001 0.000 0.204 94 D C 0.812 177.037 176.300 -0.124 0.000 0.964 94 D CA 0.787 54.738 54.000 -0.081 0.000 0.846 94 D CB 0.233 41.014 40.800 -0.033 0.000 0.962 94 D HN 0.181 nan 8.370 nan 0.000 0.490 95 N N -0.128 118.489 118.700 -0.139 0.000 2.451 95 N HA 0.104 4.845 4.740 0.001 0.000 0.271 95 N C -1.289 174.119 175.510 -0.169 0.000 1.410 95 N CA -0.091 52.897 53.050 -0.103 0.000 0.884 95 N CB 0.401 38.897 38.487 0.016 0.000 1.332 95 N HN -0.033 nan 8.380 nan 0.000 0.498 96 Q N 0.302 119.869 119.800 -0.388 0.000 2.353 96 Q HA 0.414 4.754 4.340 0.001 0.000 0.268 96 Q C -1.469 174.198 176.000 -0.555 0.000 1.045 96 Q CA -0.674 54.957 55.803 -0.286 0.000 0.811 96 Q CB 1.929 30.587 28.738 -0.133 0.000 1.305 96 Q HN 0.237 nan 8.270 nan 0.000 0.447 97 Y N 1.070 121.367 120.300 -0.005 0.000 2.524 97 Y HA 0.416 4.966 4.550 0.001 0.000 0.347 97 Y C -0.379 175.509 175.900 -0.020 0.000 1.005 97 Y CA -1.123 56.974 58.100 -0.005 0.000 1.025 97 Y CB 1.433 39.882 38.460 -0.019 0.000 1.275 97 Y HN 0.416 nan 8.280 nan 0.000 0.460 98 I N 2.790 123.442 120.570 0.136 0.000 2.297 98 I HA 0.420 4.590 4.170 0.001 0.000 0.291 98 I C 0.147 176.241 176.117 -0.039 0.000 1.033 98 I CA -0.650 60.640 61.300 -0.017 0.000 1.253 98 I CB 0.310 38.283 38.000 -0.045 0.000 1.396 98 I HN 0.693 nan 8.210 nan 0.000 0.476 99 A N 7.499 130.274 122.820 -0.075 0.000 2.274 99 A HA 0.586 4.907 4.320 0.001 0.000 0.309 99 A C -1.100 176.416 177.584 -0.114 0.000 1.226 99 A CA -0.329 51.688 52.037 -0.033 0.000 0.853 99 A CB 0.178 19.163 19.000 -0.025 0.000 1.146 99 A HN 0.535 nan 8.150 nan 0.000 0.518 100 Y N 1.774 122.017 120.300 -0.094 0.000 2.335 100 Y HA 0.464 5.015 4.550 0.001 0.000 0.339 100 Y C 0.111 175.870 175.900 -0.235 0.000 0.987 100 Y CA -0.315 57.664 58.100 -0.201 0.000 1.140 100 Y CB 1.758 39.867 38.460 -0.584 0.000 1.173 100 Y HN 0.391 nan 8.280 nan 0.000 0.486 101 V N 3.272 123.320 119.914 0.223 0.000 2.495 101 V HA 0.766 4.886 4.120 0.001 0.000 0.298 101 V C -0.277 175.945 176.094 0.214 0.000 1.031 101 V CA -1.067 61.329 62.300 0.160 0.000 0.871 101 V CB 1.567 33.416 31.823 0.044 0.000 0.988 101 V HN 0.844 nan 8.190 nan 0.000 0.432 102 A N 4.509 127.418 122.820 0.149 0.000 2.288 102 A HA 0.858 5.178 4.320 0.001 0.000 0.320 102 A C -1.179 176.285 177.584 -0.200 0.000 1.217 102 A CA -0.309 51.760 52.037 0.052 0.000 0.840 102 A CB 0.436 19.477 19.000 0.069 0.000 1.179 102 A HN 0.726 nan 8.150 nan 0.000 0.504 106 D N 1.652 122.137 120.400 0.141 0.000 2.311 106 D HA -0.041 4.599 4.640 0.001 0.000 0.212 106 D C 2.005 178.343 176.300 0.063 0.000 0.972 106 D CA 1.210 55.295 54.000 0.143 0.000 0.887 106 D CB 0.037 40.979 40.800 0.236 0.000 0.915 106 D HN 0.430 nan 8.370 nan 0.000 0.497 107 L N -0.881 120.293 121.223 -0.082 0.000 2.395 107 L HA 0.023 4.364 4.340 0.001 0.000 0.218 107 L C 0.141 176.660 176.870 -0.585 0.000 1.130 107 L CA 0.304 54.898 54.840 -0.410 0.000 0.826 107 L CB -0.080 41.575 42.059 -0.674 0.000 0.941 107 L HN -0.100 nan 8.230 nan 0.000 0.451 108 F N -0.424 119.487 119.950 -0.064 0.000 2.480 108 F HA 0.304 4.831 4.527 0.001 0.000 0.329 108 F C 0.627 176.457 175.800 0.050 0.000 1.091 108 F CA -1.129 56.826 58.000 -0.074 0.000 0.972 108 F CB 1.091 39.870 39.000 -0.369 0.000 1.150 108 F HN -0.194 nan 8.300 nan 0.000 0.467 109 E N 1.783 122.145 120.200 0.270 0.000 2.290 109 E HA 0.116 4.466 4.350 0.001 0.000 0.277 109 E C -0.782 175.968 176.600 0.250 0.000 1.035 109 E CA -0.543 55.972 56.400 0.193 0.000 0.873 109 E CB 0.555 30.322 29.700 0.113 0.000 1.029 109 E HN 0.504 nan 8.360 nan 0.000 0.419 110 E N 2.532 122.814 120.200 0.137 0.000 2.465 110 E HA 0.149 4.500 4.350 0.001 0.000 0.260 110 E C 0.881 177.260 176.600 -0.369 0.000 0.980 110 E CA 1.298 57.671 56.400 -0.045 0.000 0.927 110 E CB 0.506 30.178 29.700 -0.046 0.000 0.934 110 E HN 0.811 nan 8.360 nan 0.000 0.459 111 G N 2.646 110.813 108.800 -1.054 0.000 2.155 111 G HA2 -0.329 3.632 3.960 0.001 0.000 0.257 111 G HA3 -0.329 3.632 3.960 0.001 0.000 0.257 111 G C 0.332 174.769 174.900 -0.772 0.000 0.983 111 G CA 0.447 44.681 45.100 -1.443 0.000 0.676 111 G HN 0.561 nan 8.290 nan 0.000 0.528 112 S N -0.372 115.135 115.700 -0.322 0.000 2.577 112 S HA 0.541 5.012 4.470 0.001 0.000 0.294 112 S C 1.541 176.328 174.600 0.313 0.000 1.161 112 S CA 0.127 58.383 58.200 0.092 0.000 1.143 112 S CB 1.223 64.477 63.200 0.090 0.000 0.991 112 S HN 0.568 nan 8.310 nan 0.000 0.475 113 V N 4.831 124.929 119.914 0.307 0.000 2.343 113 V HA -0.147 3.974 4.120 0.001 0.000 0.247 113 V C 2.610 178.660 176.094 -0.073 0.000 1.051 113 V CA 2.532 64.841 62.300 0.014 0.000 1.036 113 V CB -1.143 30.412 31.823 -0.447 0.000 0.654 113 V HN 0.847 nan 8.190 nan 0.000 0.451 114 T N 0.187 114.719 114.554 -0.037 0.000 2.624 114 T HA -0.311 4.039 4.350 0.001 0.000 0.268 114 T C 1.910 176.699 174.700 0.150 0.000 1.041 114 T CA 2.150 64.287 62.100 0.060 0.000 1.159 114 T CB -0.549 68.386 68.868 0.112 0.000 0.863 114 T HN 0.597 nan 8.240 nan 0.000 0.434 115 N N 0.424 119.231 118.700 0.178 0.000 2.142 115 N HA -0.086 4.654 4.740 0.001 0.000 0.186 115 N C 2.135 177.817 175.510 0.287 0.000 1.023 115 N CA 1.276 54.449 53.050 0.205 0.000 0.852 115 N CB -0.246 38.364 38.487 0.205 0.000 0.998 115 N HN 0.405 nan 8.380 nan 0.000 0.424 116 M N -0.143 119.680 119.600 0.372 0.000 2.073 116 M HA -0.211 4.269 4.480 0.001 0.000 0.258 116 M C 1.664 178.114 176.300 0.250 0.000 1.070 116 M CA 1.733 57.250 55.300 0.362 0.000 1.103 116 M CB -0.226 32.510 32.600 0.227 0.000 1.321 116 M HN 0.058 nan 8.290 nan 0.000 0.405 117 F N 0.398 120.355 119.950 0.010 0.000 2.171 117 F HA -0.187 4.340 4.527 0.001 0.000 0.300 117 F C 2.521 178.349 175.800 0.047 0.000 1.090 117 F CA 1.920 59.920 58.000 -0.000 0.000 1.293 117 F CB -1.230 37.750 39.000 -0.034 0.000 1.013 117 F HN 0.205 nan 8.300 nan 0.000 0.486 118 T N -1.145 113.551 114.554 0.237 0.000 2.720 118 T HA -0.186 4.164 4.350 0.001 0.000 0.268 118 T C 2.313 177.075 174.700 0.103 0.000 1.037 118 T CA 1.704 63.896 62.100 0.153 0.000 1.144 118 T CB -0.477 68.465 68.868 0.123 0.000 0.864 118 T HN 0.161 nan 8.240 nan 0.000 0.444 119 S N 0.958 116.702 115.700 0.074 0.000 2.335 119 S HA 0.059 4.529 4.470 0.001 0.000 0.216 119 S C 2.095 176.708 174.600 0.022 0.000 1.032 119 S CA 0.923 59.125 58.200 0.004 0.000 1.000 119 S CB -0.396 62.734 63.200 -0.116 0.000 0.928 119 S HN 0.398 nan 8.310 nan 0.000 0.434 120 I N 1.510 122.067 120.570 -0.021 0.000 2.286 120 I HA -0.089 4.081 4.170 0.001 0.000 0.248 120 I C 1.701 177.965 176.117 0.246 0.000 1.115 120 I CA 1.111 62.422 61.300 0.019 0.000 1.392 120 I CB -0.185 37.713 38.000 -0.170 0.000 1.065 120 I HN 0.269 nan 8.210 nan 0.000 0.418 121 V N -2.931 117.075 119.914 0.153 0.000 3.253 121 V HA 0.467 4.588 4.120 0.001 0.000 0.320 121 V C 1.604 177.806 176.094 0.181 0.000 1.442 121 V CA 0.275 62.722 62.300 0.244 0.000 1.097 121 V CB -0.342 31.433 31.823 -0.079 0.000 1.008 121 V HN 0.227 nan 8.190 nan 0.000 0.463 122 G N 1.901 110.804 108.800 0.173 0.000 2.484 122 G HA2 -0.173 3.787 3.960 0.001 0.000 0.215 122 G HA3 -0.173 3.787 3.960 0.001 0.000 0.215 122 G C 1.188 176.193 174.900 0.175 0.000 1.219 122 G CA 1.435 46.623 45.100 0.148 0.000 0.791 122 G HN 0.554 nan 8.290 nan 0.000 0.550 123 N N -0.518 118.310 118.700 0.214 0.000 2.297 123 N HA 0.009 4.750 4.740 0.001 0.000 0.208 123 N C 2.214 177.948 175.510 0.374 0.000 1.176 123 N CA 0.844 54.050 53.050 0.261 0.000 0.882 123 N CB 0.475 39.119 38.487 0.261 0.000 1.134 123 N HN 0.290 nan 8.380 nan 0.000 0.489 124 V N -1.282 118.796 119.914 0.274 0.000 2.759 124 V HA -0.023 4.097 4.120 0.001 0.000 0.256 124 V C 1.621 177.778 176.094 0.104 0.000 1.080 124 V CA 1.237 63.566 62.300 0.049 0.000 1.101 124 V CB -1.131 30.481 31.823 -0.352 0.000 0.698 124 V HN -0.078 nan 8.190 nan 0.000 0.477 125 F N 2.401 122.412 119.950 0.101 0.000 2.502 125 F HA 0.320 4.848 4.527 0.001 0.000 0.298 125 F C 2.318 178.247 175.800 0.215 0.000 1.111 125 F CA 1.084 59.161 58.000 0.129 0.000 1.445 125 F CB -0.574 38.485 39.000 0.098 0.000 1.081 125 F HN 0.337 nan 8.300 nan 0.000 0.558 126 G N -1.607 107.410 108.800 0.362 0.000 3.126 126 G HA2 0.036 3.997 3.960 0.001 0.000 0.224 126 G HA3 0.036 3.997 3.960 0.001 0.000 0.224 126 G C 0.129 175.115 174.900 0.142 0.000 1.142 126 G CA -0.221 45.011 45.100 0.219 0.000 0.759 126 G HN 0.011 nan 8.290 nan 0.000 0.550 127 F N 1.470 121.431 119.950 0.018 0.000 2.578 127 F HA 0.186 4.713 4.527 0.001 0.000 0.381 127 F C 1.754 177.548 175.800 -0.011 0.000 1.069 127 F CA 0.175 58.166 58.000 -0.016 0.000 1.231 127 F CB 1.082 40.042 39.000 -0.066 0.000 1.086 127 F HN -0.041 nan 8.300 nan 0.000 0.564 128 K N 2.717 123.133 120.400 0.028 0.000 2.152 128 K HA -0.183 4.138 4.320 0.001 0.000 0.206 128 K C 2.010 178.651 176.600 0.069 0.000 1.048 128 K CA 1.304 57.605 56.287 0.024 0.000 0.933 128 K CB -0.152 32.331 32.500 -0.028 0.000 0.721 128 K HN 0.727 nan 8.250 nan 0.000 0.447 129 A N 1.144 124.041 122.820 0.128 0.000 2.172 129 A HA -0.014 4.307 4.320 0.001 0.000 0.216 129 A C 0.767 178.386 177.584 0.059 0.000 1.154 129 A CA 0.640 52.738 52.037 0.102 0.000 0.701 129 A CB -0.535 18.551 19.000 0.143 0.000 0.789 129 A HN 0.257 nan 8.150 nan 0.000 0.465 130 L N -5.793 115.469 121.223 0.066 0.000 2.333 130 L HA 0.685 5.026 4.340 0.001 0.000 0.269 130 L C 0.576 177.477 176.870 0.052 0.000 1.010 130 L CA -0.780 54.078 54.840 0.030 0.000 0.818 130 L CB 1.371 43.415 42.059 -0.026 0.000 1.306 130 L HN -0.026 nan 8.230 nan 0.000 0.430 131 R N 1.394 121.923 120.500 0.049 0.000 2.189 131 R HA 0.662 5.002 4.340 0.001 0.000 0.203 131 R C -0.051 176.299 176.300 0.084 0.000 1.012 131 R CA 0.654 56.786 56.100 0.053 0.000 1.015 131 R CB 0.438 30.764 30.300 0.042 0.000 0.938 131 R HN 0.850 nan 8.270 nan 0.000 0.472 132 A N 0.807 123.699 122.820 0.120 0.000 2.594 132 A HA 0.581 4.902 4.320 0.001 0.000 0.296 132 A C -2.074 175.596 177.584 0.144 0.000 1.061 132 A CA -0.630 51.560 52.037 0.256 0.000 0.689 132 A CB 1.645 20.769 19.000 0.207 0.000 1.280 132 A HN 0.047 nan 8.150 nan 0.000 0.406 133 L N 0.935 122.229 121.223 0.118 0.000 2.493 133 L HA 0.771 5.111 4.340 0.001 0.000 0.265 133 L C -0.617 176.137 176.870 -0.194 0.000 0.954 133 L CA -0.109 54.593 54.840 -0.230 0.000 0.844 133 L CB 1.900 43.545 42.059 -0.690 0.000 1.302 133 L HN 0.811 nan 8.230 nan 0.000 0.405 134 R N 4.184 124.674 120.500 -0.018 0.000 2.532 134 R HA 0.520 4.861 4.340 0.001 0.000 0.297 134 R C -1.712 174.661 176.300 0.121 0.000 0.984 134 R CA -0.923 55.254 56.100 0.128 0.000 0.884 134 R CB 1.695 32.055 30.300 0.100 0.000 1.182 134 R HN 0.668 nan 8.270 nan 0.000 0.442 135 L N 4.618 125.962 121.223 0.202 0.000 2.315 135 L HA 0.183 4.524 4.340 0.001 0.000 0.283 135 L C 0.828 177.616 176.870 -0.137 0.000 1.089 135 L CA 0.638 55.420 54.840 -0.096 0.000 0.833 135 L CB 0.957 42.955 42.059 -0.101 0.000 1.170 135 L HN 0.689 nan 8.230 nan 0.000 0.442 136 E N 2.296 122.306 120.200 -0.317 0.000 2.166 136 E HA 0.097 4.447 4.350 0.001 0.000 0.192 136 E C -0.218 176.181 176.600 -0.334 0.000 0.967 136 E CA 0.505 56.679 56.400 -0.378 0.000 0.840 136 E CB 0.405 29.601 29.700 -0.840 0.000 0.795 136 E HN 0.689 nan 8.360 nan 0.000 0.470 137 D N -1.133 119.072 120.400 -0.326 0.000 2.648 137 D HA 0.387 5.027 4.640 0.001 0.000 0.244 137 D C -1.527 174.825 176.300 0.087 0.000 1.244 137 D CA -0.446 53.519 54.000 -0.058 0.000 0.772 137 D CB 1.382 42.194 40.800 0.020 0.000 1.379 137 D HN -0.150 nan 8.370 nan 0.000 0.428 138 L N 1.351 122.636 121.223 0.102 0.000 2.431 138 L HA 0.502 4.843 4.340 0.001 0.000 0.266 138 L C -0.226 176.538 176.870 -0.176 0.000 0.978 138 L CA -0.896 53.896 54.840 -0.079 0.000 0.822 138 L CB 2.301 44.255 42.059 -0.176 0.000 1.310 138 L HN 0.175 nan 8.230 nan 0.000 0.409 139 R N 4.292 124.463 120.500 -0.550 0.000 2.230 139 R HA 0.363 4.704 4.340 0.001 0.000 0.337 139 R C -0.909 175.170 176.300 -0.369 0.000 1.063 139 R CA -0.638 55.153 56.100 -0.515 0.000 0.935 139 R CB 0.367 30.189 30.300 -0.797 0.000 1.121 139 R HN 0.425 nan 8.270 nan 0.000 0.486 140 I N 7.556 127.919 120.570 -0.345 0.000 2.301 140 I HA 0.260 4.430 4.170 0.001 0.000 0.292 140 I C -1.950 174.019 176.117 -0.247 0.000 1.046 140 I CA -2.876 58.257 61.300 -0.277 0.000 1.282 140 I CB 0.824 38.634 38.000 -0.317 0.000 1.409 140 I HN 0.232 nan 8.210 nan 0.000 0.484 141 P HA 0.240 nan 4.420 nan 0.000 0.275 141 P C -2.239 175.048 177.300 -0.023 0.000 1.228 141 P CA -1.519 61.531 63.100 -0.083 0.000 0.786 141 P CB 0.490 32.167 31.700 -0.038 0.000 0.927 142 P HA -0.238 nan 4.420 nan 0.000 0.216 142 P C 1.494 178.838 177.300 0.074 0.000 1.154 142 P CA 2.402 65.520 63.100 0.031 0.000 0.865 142 P CB -0.502 31.222 31.700 0.040 0.000 0.789 143 A N -2.348 120.522 122.820 0.083 0.000 2.019 143 A HA -0.222 4.098 4.320 0.001 0.000 0.219 143 A C 2.185 179.885 177.584 0.194 0.000 1.164 143 A CA 1.401 53.506 52.037 0.113 0.000 0.644 143 A CB -1.571 17.487 19.000 0.096 0.000 0.805 143 A HN 0.173 nan 8.150 nan 0.000 0.449 144 Y N -0.234 120.098 120.300 0.053 0.000 2.301 144 Y HA 0.020 4.570 4.550 0.001 0.000 0.295 144 Y C 2.339 178.386 175.900 0.245 0.000 1.119 144 Y CA 0.865 59.033 58.100 0.112 0.000 1.162 144 Y CB -0.235 38.249 38.460 0.040 0.000 1.046 144 Y HN 0.039 nan 8.280 nan 0.000 0.538 145 V N 0.914 120.906 119.914 0.130 0.000 2.317 145 V HA -0.352 3.769 4.120 0.001 0.000 0.251 145 V C 2.239 178.445 176.094 0.188 0.000 1.065 145 V CA 2.171 64.539 62.300 0.114 0.000 1.049 145 V CB -0.550 31.329 31.823 0.094 0.000 0.651 145 V HN 0.256 nan 8.190 nan 0.000 0.450 146 K N 0.481 120.958 120.400 0.129 0.000 2.442 146 K HA -0.079 4.242 4.320 0.001 0.000 0.198 146 K C 2.072 178.703 176.600 0.050 0.000 1.042 146 K CA 1.516 57.859 56.287 0.094 0.000 0.958 146 K CB -0.699 31.845 32.500 0.074 0.000 0.766 146 K HN 0.773 nan 8.250 nan 0.000 0.474 147 T N -2.118 112.437 114.554 0.003 0.000 3.113 147 T HA 0.088 4.439 4.350 0.001 0.000 0.256 147 T C 0.518 175.009 174.700 -0.348 0.000 1.131 147 T CA -0.139 61.850 62.100 -0.183 0.000 1.074 147 T CB -0.229 68.463 68.868 -0.294 0.000 0.944 147 T HN -0.164 nan 8.240 nan 0.000 0.516 148 F N 0.464 120.330 119.950 -0.141 0.000 2.422 148 F HA 0.528 5.055 4.527 0.001 0.000 0.333 148 F C 1.363 177.120 175.800 -0.071 0.000 1.095 148 F CA -1.297 56.633 58.000 -0.118 0.000 1.038 148 F CB 1.594 40.512 39.000 -0.136 0.000 1.156 148 F HN -0.263 nan 8.300 nan 0.000 0.483 149 V N 2.261 122.228 119.914 0.087 0.000 2.343 149 V HA -0.011 4.110 4.120 0.001 0.000 0.247 149 V C 1.379 177.498 176.094 0.043 0.000 1.051 149 V CA 1.571 63.893 62.300 0.037 0.000 1.036 149 V CB -1.331 30.494 31.823 0.003 0.000 0.654 149 V HN 1.154 nan 8.190 nan 0.000 0.451 153 H N -0.717 118.330 119.070 -0.039 0.000 1.955 153 H HA 0.496 5.052 4.556 0.001 0.000 0.196 153 H C 1.015 176.333 175.328 -0.018 0.000 0.891 153 H CA 1.189 57.225 56.048 -0.021 0.000 1.001 153 H CB 0.598 30.352 29.762 -0.013 0.000 1.195 153 H HN 0.292 nan 8.280 nan 0.000 0.384 154 G N 0.988 109.843 108.800 0.092 0.000 2.663 154 G HA2 -0.191 3.770 3.960 0.001 0.000 0.686 154 G HA3 -0.191 3.770 3.960 0.001 0.000 0.686 154 G C 0.722 175.663 174.900 0.069 0.000 1.288 154 G CA -0.073 45.049 45.100 0.038 0.000 0.836 154 G HN 0.188 nan 8.290 nan 0.000 0.584 155 I N 0.274 120.870 120.570 0.045 0.000 2.127 155 I HA -0.249 3.921 4.170 0.001 0.000 0.241 155 I C 3.005 179.168 176.117 0.078 0.000 1.075 155 I CA 2.419 63.754 61.300 0.059 0.000 1.334 155 I CB -0.375 37.648 38.000 0.038 0.000 1.040 155 I HN 0.672 nan 8.210 nan 0.000 0.405 156 Q N 0.161 120.007 119.800 0.077 0.000 2.061 156 Q HA -0.166 4.174 4.340 0.001 0.000 0.204 156 Q C 2.308 178.373 176.000 0.108 0.000 0.984 156 Q CA 1.745 57.608 55.803 0.099 0.000 0.846 156 Q CB -0.436 28.352 28.738 0.083 0.000 0.902 156 Q HN 0.355 nan 8.270 nan 0.000 0.421 157 V N 0.763 120.735 119.914 0.097 0.000 2.427 157 V HA -0.270 3.850 4.120 0.001 0.000 0.248 157 V C 2.209 178.343 176.094 0.067 0.000 1.051 157 V CA 2.041 64.400 62.300 0.099 0.000 1.048 157 V CB -0.617 31.288 31.823 0.138 0.000 0.666 157 V HN 0.466 nan 8.190 nan 0.000 0.456 158 E N 0.515 120.758 120.200 0.073 0.000 2.051 158 E HA -0.258 4.092 4.350 0.001 0.000 0.192 158 E C 2.440 179.058 176.600 0.029 0.000 0.991 158 E CA 1.521 57.952 56.400 0.051 0.000 0.799 158 E CB -0.152 29.617 29.700 0.114 0.000 0.748 158 E HN 0.500 nan 8.360 nan 0.000 0.449 159 R N 0.350 120.864 120.500 0.022 0.000 2.091 159 R HA -0.137 4.203 4.340 0.001 0.000 0.238 159 R C 2.078 178.266 176.300 -0.186 0.000 1.136 159 R CA 1.609 57.645 56.100 -0.107 0.000 0.959 159 R CB -0.262 30.020 30.300 -0.030 0.000 0.856 159 R HN 0.331 nan 8.270 nan 0.000 0.437 160 D N 0.512 120.937 120.400 0.042 0.000 2.117 160 D HA -0.136 4.504 4.640 0.001 0.000 0.197 160 D C 1.717 178.039 176.300 0.036 0.000 0.987 160 D CA 1.279 55.353 54.000 0.124 0.000 0.829 160 D CB -0.033 40.861 40.800 0.156 0.000 0.961 160 D HN 0.223 nan 8.370 nan 0.000 0.460 161 K N 0.084 120.486 120.400 0.002 0.000 2.062 161 K HA 0.027 4.347 4.320 0.001 0.000 0.205 161 K C 2.173 178.759 176.600 -0.022 0.000 1.051 161 K CA 0.502 56.781 56.287 -0.013 0.000 0.941 161 K CB -0.007 32.461 32.500 -0.053 0.000 0.719 161 K HN 0.150 nan 8.250 nan 0.000 0.440 162 L N 0.450 121.644 121.223 -0.047 0.000 2.492 162 L HA -0.003 4.338 4.340 0.001 0.000 0.223 162 L C 0.566 177.360 176.870 -0.125 0.000 1.132 162 L CA 0.129 54.932 54.840 -0.061 0.000 0.850 162 L CB -0.509 41.526 42.059 -0.040 0.000 0.966 162 L HN 0.398 nan 8.230 nan 0.000 0.454 163 N N 1.214 119.799 118.700 -0.191 0.000 2.758 163 N HA -0.183 4.558 4.740 0.001 0.000 0.248 163 N C -0.510 174.759 175.510 -0.402 0.000 1.076 163 N CA 0.376 53.291 53.050 -0.224 0.000 0.696 163 N CB -0.384 38.086 38.487 -0.028 0.000 0.979 163 N HN 0.366 nan 8.380 nan 0.000 0.550 164 K N 1.553 121.532 120.400 -0.702 0.000 2.502 164 K HA 0.378 4.698 4.320 0.001 0.000 0.254 164 K C -1.483 174.743 176.600 -0.622 0.000 0.947 164 K CA -0.339 55.660 56.287 -0.480 0.000 0.834 164 K CB 1.025 33.370 32.500 -0.258 0.000 1.112 164 K HN 0.111 nan 8.250 nan 0.000 0.427 165 Y N -0.559 119.749 120.300 0.012 0.000 2.562 165 Y HA 0.451 5.001 4.550 0.001 0.000 0.345 165 Y C 1.018 176.925 175.900 0.012 0.000 1.045 165 Y CA -0.768 57.341 58.100 0.016 0.000 1.028 165 Y CB 2.554 41.024 38.460 0.016 0.000 1.297 165 Y HN 0.740 nan 8.280 nan 0.000 0.463 166 G N 1.443 110.353 108.800 0.183 0.000 2.157 166 G HA2 -0.174 3.787 3.960 0.001 0.000 0.239 166 G HA3 -0.174 3.787 3.960 0.001 0.000 0.239 166 G C -0.264 174.678 174.900 0.070 0.000 0.982 166 G CA 0.080 45.245 45.100 0.108 0.000 0.650 166 G HN 0.904 nan 8.290 nan 0.000 0.527 167 R N -1.233 119.305 120.500 0.063 0.000 2.690 167 R HA 0.620 4.961 4.340 0.001 0.000 0.269 167 R C 0.364 176.689 176.300 0.041 0.000 1.037 167 R CA -0.512 55.615 56.100 0.045 0.000 0.877 167 R CB 0.192 30.510 30.300 0.031 0.000 1.255 167 R HN 1.008 nan 8.270 nan 0.000 0.467 168 G N 1.654 110.480 108.800 0.043 0.000 2.554 168 G HA2 0.303 4.263 3.960 0.001 0.000 0.238 168 G HA3 0.303 4.263 3.960 0.001 0.000 0.238 168 G C -0.072 174.843 174.900 0.026 0.000 1.259 168 G CA -0.738 44.383 45.100 0.034 0.000 0.843 168 G HN 0.392 nan 8.290 nan 0.000 0.582 169 L N 0.231 121.470 121.223 0.026 0.000 2.418 169 L HA 0.420 4.761 4.340 0.001 0.000 0.265 169 L C 0.253 177.167 176.870 0.074 0.000 1.143 169 L CA -0.476 54.392 54.840 0.047 0.000 0.809 169 L CB 0.955 43.101 42.059 0.144 0.000 1.124 169 L HN 0.228 nan 8.230 nan 0.000 0.456 170 L N 1.247 122.511 121.223 0.068 0.000 2.341 170 L HA 0.685 5.026 4.340 0.001 0.000 0.278 170 L C 0.246 177.199 176.870 0.139 0.000 1.005 170 L CA -0.278 54.632 54.840 0.116 0.000 0.818 170 L CB 1.810 43.919 42.059 0.082 0.000 1.259 170 L HN 0.719 nan 8.230 nan 0.000 0.418 171 G N 0.799 109.694 108.800 0.158 0.000 3.140 171 G HA2 0.651 4.611 3.960 0.001 0.000 0.271 171 G HA3 0.651 4.611 3.960 0.001 0.000 0.271 171 G C -1.823 173.116 174.900 0.065 0.000 1.370 171 G CA -0.525 44.636 45.100 0.102 0.000 1.014 171 G HN 0.672 nan 8.290 nan 0.000 0.541 172 C N -0.124 119.160 119.300 -0.026 0.000 3.135 172 C HA 0.599 5.059 4.460 0.001 0.000 0.428 172 C C -0.307 174.651 174.990 -0.054 0.000 0.972 172 C CA -0.508 58.511 59.018 0.002 0.000 1.218 172 C CB 0.353 28.112 27.740 0.032 0.000 1.595 172 C HN 0.848 nan 8.230 nan 0.000 0.576 173 T N 7.150 121.695 114.554 -0.015 0.000 2.794 173 T HA 0.386 4.736 4.350 0.001 0.000 0.296 173 T C 0.558 175.261 174.700 0.004 0.000 0.949 173 T CA -0.244 61.857 62.100 0.001 0.000 1.101 173 T CB 0.335 69.233 68.868 0.050 0.000 0.905 173 T HN 0.571 nan 8.240 nan 0.000 0.516 174 I N 3.963 124.524 120.570 -0.015 0.000 2.692 174 I HA 0.209 4.379 4.170 0.001 0.000 0.284 174 I C 0.678 176.776 176.117 -0.031 0.000 1.159 174 I CA 0.137 61.367 61.300 -0.117 0.000 1.423 174 I CB -0.010 37.693 38.000 -0.494 0.000 1.380 174 I HN 0.454 nan 8.210 nan 0.000 0.580 175 K N 6.370 126.749 120.400 -0.034 0.000 2.435 175 K HA 0.545 4.866 4.320 0.001 0.000 0.251 175 K C -2.464 174.140 176.600 0.007 0.000 0.954 175 K CA -1.608 54.691 56.287 0.019 0.000 0.820 175 K CB 1.811 34.335 32.500 0.039 0.000 1.292 175 K HN 0.299 nan 8.250 nan 0.000 0.436 176 P HA 0.142 nan 4.420 nan 0.000 0.269 176 P C 0.272 177.602 177.300 0.050 0.000 1.215 176 P CA -0.153 62.962 63.100 0.025 0.000 0.780 176 P CB 0.928 32.624 31.700 -0.005 0.000 0.898 177 K N 0.498 120.927 120.400 0.048 0.000 2.015 177 K HA -0.103 4.217 4.320 0.001 0.000 0.216 177 K C 0.827 177.488 176.600 0.101 0.000 1.052 177 K CA 1.327 57.661 56.287 0.080 0.000 0.937 177 K CB -0.324 32.205 32.500 0.050 0.000 0.719 177 K HN 0.408 nan 8.250 nan 0.000 0.446 178 L N -2.189 119.024 121.223 -0.018 0.000 2.301 178 L HA 0.429 4.769 4.340 0.001 0.000 0.264 178 L C 0.847 177.404 176.870 -0.521 0.000 1.016 178 L CA -0.299 54.411 54.840 -0.216 0.000 0.821 178 L CB 2.165 44.121 42.059 -0.171 0.000 1.346 178 L HN 0.488 nan 8.230 nan 0.000 0.429 179 G N 0.848 108.877 108.800 -1.284 0.000 2.253 179 G HA2 -0.180 3.780 3.960 0.001 0.000 0.209 179 G HA3 -0.180 3.780 3.960 0.001 0.000 0.209 179 G C -0.148 174.571 174.900 -0.303 0.000 0.997 179 G CA -0.576 44.029 45.100 -0.826 0.000 0.640 179 G HN 0.309 nan 8.290 nan 0.000 0.496 180 L N 2.557 123.753 121.223 -0.045 0.000 2.371 180 L HA 0.542 4.883 4.340 0.001 0.000 0.272 180 L C 1.516 178.581 176.870 0.325 0.000 1.124 180 L CA -0.027 54.921 54.840 0.179 0.000 0.816 180 L CB 1.419 43.651 42.059 0.288 0.000 1.129 180 L HN 0.474 nan 8.230 nan 0.000 0.448 181 S N 1.808 117.641 115.700 0.221 0.000 2.600 181 S HA 0.241 4.711 4.470 0.001 0.000 0.265 181 S C 1.137 175.845 174.600 0.179 0.000 1.325 181 S CA -0.141 58.173 58.200 0.189 0.000 1.002 181 S CB 1.509 64.763 63.200 0.089 0.000 0.921 181 S HN 0.713 nan 8.310 nan 0.000 0.554 182 A N 1.726 124.631 122.820 0.141 0.000 1.917 182 A HA -0.161 4.159 4.320 0.001 0.000 0.219 182 A C 2.133 179.724 177.584 0.011 0.000 1.182 182 A CA 2.206 54.352 52.037 0.181 0.000 0.633 182 A CB -1.092 18.099 19.000 0.318 0.000 0.819 182 A HN 0.969 nan 8.150 nan 0.000 0.448 183 K N -0.068 120.109 120.400 -0.372 0.000 2.057 183 K HA -0.116 4.205 4.320 0.001 0.000 0.206 183 K C 1.682 178.103 176.600 -0.298 0.000 1.050 183 K CA 1.756 57.549 56.287 -0.824 0.000 0.935 183 K CB -0.248 31.773 32.500 -0.799 0.000 0.715 183 K HN 0.409 nan 8.250 nan 0.000 0.439 184 N N -0.375 118.263 118.700 -0.104 0.000 2.244 184 N HA -0.152 4.588 4.740 0.001 0.000 0.183 184 N C 1.492 177.027 175.510 0.041 0.000 1.016 184 N CA 0.980 54.020 53.050 -0.015 0.000 0.866 184 N CB -0.321 38.179 38.487 0.022 0.000 0.980 184 N HN 0.250 nan 8.380 nan 0.000 0.430 185 Y N 1.292 121.587 120.300 -0.008 0.000 2.114 185 Y HA -0.133 4.418 4.550 0.001 0.000 0.284 185 Y C 2.481 178.383 175.900 0.003 0.000 1.143 185 Y CA 1.940 60.059 58.100 0.031 0.000 1.135 185 Y CB -0.697 37.810 38.460 0.078 0.000 0.980 185 Y HN 0.074 nan 8.280 nan 0.000 0.499 186 G N -0.620 108.273 108.800 0.154 0.000 2.422 186 G HA2 -0.300 3.660 3.960 0.001 0.000 0.218 186 G HA3 -0.300 3.660 3.960 0.001 0.000 0.218 186 G C 1.738 176.679 174.900 0.069 0.000 1.146 186 G CA 0.879 46.040 45.100 0.100 0.000 0.769 186 G HN 0.357 nan 8.290 nan 0.000 0.547 187 R N 0.587 121.102 120.500 0.026 0.000 2.080 187 R HA -0.001 4.339 4.340 0.001 0.000 0.236 187 R C 2.824 179.166 176.300 0.070 0.000 1.137 187 R CA 1.710 57.846 56.100 0.061 0.000 0.943 187 R CB -0.496 29.809 30.300 0.008 0.000 0.846 187 R HN 0.246 nan 8.270 nan 0.000 0.431 188 A N 0.371 123.185 122.820 -0.010 0.000 1.902 188 A HA -0.101 4.219 4.320 0.001 0.000 0.217 188 A C 2.322 179.875 177.584 -0.052 0.000 1.181 188 A CA 1.641 53.646 52.037 -0.054 0.000 0.623 188 A CB -0.615 18.305 19.000 -0.133 0.000 0.818 188 A HN 0.255 nan 8.150 nan 0.000 0.443 189 V N -1.113 118.773 119.914 -0.047 0.000 2.287 189 V HA -0.298 3.822 4.120 0.001 0.000 0.248 189 V C 2.394 178.514 176.094 0.042 0.000 1.053 189 V CA 2.260 64.558 62.300 -0.004 0.000 1.027 189 V CB -1.032 30.769 31.823 -0.037 0.000 0.646 189 V HN 0.759 nan 8.190 nan 0.000 0.447 190 Y N 1.428 121.714 120.300 -0.024 0.000 2.128 190 Y HA -0.224 4.326 4.550 0.001 0.000 0.284 190 Y C 2.553 178.447 175.900 -0.010 0.000 1.154 190 Y CA 1.998 60.092 58.100 -0.010 0.000 1.149 190 Y CB -0.374 38.087 38.460 0.002 0.000 0.976 190 Y HN 0.280 nan 8.280 nan 0.000 0.505 191 E N -0.362 119.639 120.200 -0.331 0.000 2.110 191 E HA -0.205 4.146 4.350 0.001 0.000 0.193 191 E C 2.485 178.930 176.600 -0.259 0.000 0.988 191 E CA 1.361 57.522 56.400 -0.399 0.000 0.804 191 E CB -0.890 28.710 29.700 -0.167 0.000 0.745 191 E HN 0.557 nan 8.360 nan 0.000 0.458 192 C N 0.714 119.925 119.300 -0.149 0.000 2.436 192 C HA -0.088 4.372 4.460 0.001 0.000 0.277 192 C C 2.893 177.819 174.990 -0.107 0.000 1.241 192 C CA 0.430 59.389 59.018 -0.098 0.000 1.721 192 C CB -1.166 26.545 27.740 -0.048 0.000 2.043 192 C HN 0.360 nan 8.230 nan 0.000 0.472 193 L N 1.223 122.388 121.223 -0.096 0.000 2.083 193 L HA -0.160 4.180 4.340 0.001 0.000 0.209 193 L C 2.887 179.693 176.870 -0.107 0.000 1.083 193 L CA 1.802 56.596 54.840 -0.076 0.000 0.752 193 L CB -0.741 41.305 42.059 -0.022 0.000 0.899 193 L HN 0.486 nan 8.230 nan 0.000 0.433 194 R N 0.423 120.806 120.500 -0.194 0.000 2.237 194 R HA -0.060 4.280 4.340 0.001 0.000 0.219 194 R C 1.873 178.088 176.300 -0.141 0.000 1.080 194 R CA 1.264 57.251 56.100 -0.189 0.000 0.995 194 R CB -0.644 29.421 30.300 -0.392 0.000 0.875 194 R HN 0.260 nan 8.270 nan 0.000 0.462 195 G N -0.574 108.139 108.800 -0.144 0.000 2.880 195 G HA2 0.253 4.213 3.960 0.001 0.000 0.209 195 G HA3 0.253 4.213 3.960 0.001 0.000 0.209 195 G C 0.886 175.736 174.900 -0.083 0.000 1.157 195 G CA 0.275 45.309 45.100 -0.110 0.000 0.779 195 G HN 0.574 nan 8.290 nan 0.000 0.539 196 G N -0.742 108.011 108.800 -0.078 0.000 2.370 196 G HA2 -0.158 3.802 3.960 0.001 0.000 0.174 196 G HA3 -0.158 3.802 3.960 0.001 0.000 0.174 196 G C 0.230 175.088 174.900 -0.070 0.000 1.002 196 G CA -0.413 44.648 45.100 -0.065 0.000 0.730 196 G HN 0.303 nan 8.290 nan 0.000 0.497 197 L N 1.509 122.688 121.223 -0.072 0.000 2.397 197 L HA 0.341 4.682 4.340 0.001 0.000 0.271 197 L C 1.055 177.851 176.870 -0.124 0.000 1.148 197 L CA -0.674 54.127 54.840 -0.066 0.000 0.825 197 L CB 0.676 42.715 42.059 -0.035 0.000 1.117 197 L HN 0.010 nan 8.230 nan 0.000 0.456 198 D N 1.853 122.135 120.400 -0.197 0.000 2.162 198 D HA 0.008 4.649 4.640 0.001 0.000 0.203 198 D C -0.051 175.891 176.300 -0.596 0.000 0.967 198 D CA 1.590 55.317 54.000 -0.456 0.000 0.840 198 D CB 0.258 40.664 40.800 -0.657 0.000 0.972 198 D HN 0.153 nan 8.370 nan 0.000 0.482 199 F N -0.215 119.697 119.950 -0.062 0.000 2.588 199 F HA 0.316 4.844 4.527 0.001 0.000 0.314 199 F C 0.687 176.340 175.800 -0.245 0.000 1.069 199 F CA -1.011 56.886 58.000 -0.171 0.000 0.931 199 F CB 1.795 40.637 39.000 -0.263 0.000 1.260 199 F HN -0.336 nan 8.300 nan 0.000 0.465 203 D N 1.131 121.655 120.400 0.208 0.000 2.400 203 D HA -0.029 4.611 4.640 0.001 0.000 0.238 203 D C 1.555 177.842 176.300 -0.021 0.000 1.157 203 D CA 0.086 54.136 54.000 0.084 0.000 0.889 203 D CB 1.038 41.903 40.800 0.108 0.000 1.199 203 D HN 0.416 nan 8.370 nan 0.000 0.436 204 E N 2.260 122.328 120.200 -0.220 0.000 2.160 204 E HA -0.264 4.087 4.350 0.001 0.000 0.195 204 E C 0.743 177.242 176.600 -0.168 0.000 0.991 204 E CA 1.247 57.411 56.400 -0.393 0.000 0.810 204 E CB -0.399 28.718 29.700 -0.971 0.000 0.742 204 E HN 0.495 nan 8.360 nan 0.000 0.466 205 N N 1.017 119.669 118.700 -0.081 0.000 2.336 205 N HA 0.004 4.744 4.740 0.001 0.000 0.189 205 N C 0.022 175.567 175.510 0.058 0.000 1.113 205 N CA -0.074 52.969 53.050 -0.012 0.000 0.858 205 N CB 0.120 38.610 38.487 0.005 0.000 0.970 205 N HN -0.048 nan 8.380 nan 0.000 0.471 206 V N 1.902 121.863 119.914 0.078 0.000 2.370 206 V HA 0.160 4.280 4.120 0.001 0.000 0.257 206 V C 0.343 176.478 176.094 0.068 0.000 1.064 206 V CA -0.146 62.219 62.300 0.109 0.000 0.975 206 V CB -0.543 31.356 31.823 0.125 0.000 1.067 206 V HN 0.318 nan 8.190 nan 0.000 0.485 207 N N 2.545 121.269 118.700 0.040 0.000 2.690 207 N HA 0.263 5.003 4.740 0.001 0.000 0.187 207 N C -0.170 175.361 175.510 0.034 0.000 1.295 207 N CA -0.354 52.713 53.050 0.028 0.000 1.100 207 N CB 0.607 39.090 38.487 -0.008 0.000 1.336 207 N HN 0.505 nan 8.380 nan 0.000 0.458 208 S N 0.132 115.828 115.700 -0.006 0.000 2.619 208 S HA 0.476 4.946 4.470 0.001 0.000 0.280 208 S C -1.740 172.780 174.600 -0.133 0.000 1.150 208 S CA -0.416 57.780 58.200 -0.007 0.000 0.978 208 S CB 1.321 64.635 63.200 0.190 0.000 1.041 208 S HN 0.277 nan 8.310 nan 0.000 0.485 209 Q N 3.212 122.816 119.800 -0.326 0.000 2.553 209 Q HA 0.474 4.814 4.340 0.001 0.000 0.293 209 Q C -2.129 173.609 176.000 -0.436 0.000 1.038 209 Q CA -1.749 53.798 55.803 -0.427 0.000 0.777 209 Q CB 1.755 30.061 28.738 -0.720 0.000 1.487 209 Q HN 0.285 nan 8.270 nan 0.000 0.426 210 P HA -0.174 nan 4.420 nan 0.000 0.216 210 P C 0.584 177.835 177.300 -0.082 0.000 1.150 210 P CA 1.355 64.392 63.100 -0.105 0.000 0.843 210 P CB 0.041 31.749 31.700 0.014 0.000 0.787 211 F N -2.439 117.522 119.950 0.019 0.000 2.456 211 F HA 0.257 4.785 4.527 0.001 0.000 0.298 211 F C 0.998 176.813 175.800 0.024 0.000 1.104 211 F CA 0.165 58.179 58.000 0.024 0.000 1.435 211 F CB -0.558 38.461 39.000 0.031 0.000 1.078 211 F HN -0.187 nan 8.300 nan 0.000 0.546 212 M N 1.373 120.712 119.600 -0.435 0.000 2.331 212 M HA 0.336 4.816 4.480 0.001 0.000 0.228 212 M C -1.438 174.692 176.300 -0.283 0.000 0.986 212 M CA -0.531 54.641 55.300 -0.214 0.000 0.972 212 M CB 1.027 33.606 32.600 -0.035 0.000 2.359 212 M HN -0.192 nan 8.290 nan 0.000 0.459 213 R N 3.782 124.178 120.500 -0.174 0.000 2.490 213 R HA 0.228 4.569 4.340 0.001 0.000 0.278 213 R C 1.120 177.321 176.300 -0.164 0.000 1.069 213 R CA -0.149 55.845 56.100 -0.178 0.000 1.080 213 R CB 0.553 30.725 30.300 -0.214 0.000 1.030 213 R HN 0.951 nan 8.270 nan 0.000 0.491 214 W N 4.285 125.469 121.300 -0.193 0.000 2.338 214 W HA -0.190 4.471 4.660 0.001 0.000 0.304 214 W C 1.126 177.455 176.519 -0.316 0.000 1.212 214 W CA 0.849 58.047 57.345 -0.245 0.000 1.264 214 W CB -0.484 28.750 29.460 -0.377 0.000 1.142 214 W HN 0.561 nan 8.180 nan 0.000 0.512 215 R N 1.017 120.740 120.500 -1.294 0.000 2.115 215 R HA -0.126 4.215 4.340 0.001 0.000 0.226 215 R C 1.826 177.863 176.300 -0.437 0.000 1.100 215 R CA 1.859 57.247 56.100 -1.187 0.000 0.980 215 R CB -0.327 29.034 30.300 -1.564 0.000 0.875 215 R HN -0.004 nan 8.270 nan 0.000 0.445 216 D N 0.097 120.306 120.400 -0.318 0.000 2.097 216 D HA -0.207 4.433 4.640 0.001 0.000 0.195 216 D C 1.847 178.198 176.300 0.086 0.000 0.989 216 D CA 1.113 55.043 54.000 -0.116 0.000 0.827 216 D CB -0.247 40.550 40.800 -0.005 0.000 0.966 216 D HN 0.230 nan 8.370 nan 0.000 0.456 217 R N -0.274 120.318 120.500 0.153 0.000 2.083 217 R HA -0.158 4.183 4.340 0.001 0.000 0.237 217 R C 2.280 178.782 176.300 0.337 0.000 1.137 217 R CA 1.098 57.355 56.100 0.261 0.000 0.951 217 R CB -0.339 30.068 30.300 0.179 0.000 0.851 217 R HN 0.043 nan 8.270 nan 0.000 0.434 218 F N 0.976 120.963 119.950 0.062 0.000 2.126 218 F HA -0.178 4.350 4.527 0.001 0.000 0.299 218 F C 2.216 178.028 175.800 0.020 0.000 1.096 218 F CA 1.018 59.070 58.000 0.088 0.000 1.255 218 F CB -0.661 38.443 39.000 0.174 0.000 0.997 218 F HN 0.060 nan 8.300 nan 0.000 0.479 219 L N -1.853 119.442 121.223 0.120 0.000 2.027 219 L HA -0.232 4.108 4.340 0.001 0.000 0.206 219 L C 2.463 179.288 176.870 -0.074 0.000 1.074 219 L CA 1.251 56.056 54.840 -0.057 0.000 0.745 219 L CB -0.562 41.342 42.059 -0.259 0.000 0.898 219 L HN 0.037 nan 8.230 nan 0.000 0.433 220 F N -0.921 119.062 119.950 0.055 0.000 2.186 220 F HA -0.169 4.358 4.527 0.001 0.000 0.299 220 F C 2.378 178.186 175.800 0.013 0.000 1.090 220 F CA 0.916 58.939 58.000 0.037 0.000 1.307 220 F CB -0.928 38.102 39.000 0.050 0.000 1.019 220 F HN -0.209 nan 8.300 nan 0.000 0.489 221 V N -0.045 119.970 119.914 0.168 0.000 2.343 221 V HA -0.313 3.807 4.120 0.001 0.000 0.247 221 V C 2.618 178.680 176.094 -0.054 0.000 1.051 221 V CA 1.683 63.975 62.300 -0.013 0.000 1.036 221 V CB -1.373 30.337 31.823 -0.188 0.000 0.654 221 V HN 0.349 nan 8.190 nan 0.000 0.451 222 A N -0.415 122.383 122.820 -0.037 0.000 1.892 222 A HA -0.341 3.979 4.320 0.001 0.000 0.218 222 A C 2.291 179.839 177.584 -0.060 0.000 1.188 222 A CA 2.343 54.315 52.037 -0.109 0.000 0.631 222 A CB -0.644 18.382 19.000 0.043 0.000 0.822 222 A HN 0.632 nan 8.150 nan 0.000 0.447 223 E N -0.376 119.869 120.200 0.075 0.000 2.058 223 E HA -0.183 4.167 4.350 0.001 0.000 0.194 223 E C 2.189 178.833 176.600 0.073 0.000 0.997 223 E CA 1.196 57.668 56.400 0.119 0.000 0.801 223 E CB -0.267 29.510 29.700 0.129 0.000 0.746 223 E HN 0.564 nan 8.360 nan 0.000 0.450 224 A N 0.933 123.787 122.820 0.056 0.000 1.902 224 A HA -0.156 4.165 4.320 0.001 0.000 0.217 224 A C 2.160 179.793 177.584 0.082 0.000 1.181 224 A CA 1.268 53.356 52.037 0.086 0.000 0.623 224 A CB -0.589 18.479 19.000 0.113 0.000 0.818 224 A HN 0.313 nan 8.150 nan 0.000 0.443 225 I N -1.713 118.826 120.570 -0.051 0.000 2.127 225 I HA -0.296 3.874 4.170 0.001 0.000 0.241 225 I C 2.375 178.457 176.117 -0.059 0.000 1.075 225 I CA 1.548 62.775 61.300 -0.121 0.000 1.334 225 I CB -0.462 37.335 38.000 -0.338 0.000 1.040 225 I HN 0.386 nan 8.210 nan 0.000 0.405 226 Y N 0.730 121.070 120.300 0.067 0.000 2.242 226 Y HA -0.195 4.356 4.550 0.001 0.000 0.291 226 Y C 2.527 178.456 175.900 0.048 0.000 1.137 226 Y CA 1.032 59.162 58.100 0.049 0.000 1.181 226 Y CB -0.727 37.754 38.460 0.034 0.000 0.989 226 Y HN 0.111 nan 8.280 nan 0.000 0.527 227 K N 0.244 120.748 120.400 0.174 0.000 2.025 227 K HA -0.136 4.184 4.320 0.001 0.000 0.207 227 K C 2.298 179.024 176.600 0.209 0.000 1.049 227 K CA 1.193 57.540 56.287 0.100 0.000 0.933 227 K CB -0.250 32.177 32.500 -0.121 0.000 0.714 227 K HN 0.210 nan 8.250 nan 0.000 0.438 228 A N 0.985 123.974 122.820 0.282 0.000 1.898 228 A HA -0.215 4.106 4.320 0.001 0.000 0.216 228 A C 2.089 179.752 177.584 0.131 0.000 1.181 228 A CA 1.580 53.762 52.037 0.241 0.000 0.620 228 A CB -0.606 18.495 19.000 0.167 0.000 0.819 228 A HN 0.552 nan 8.150 nan 0.000 0.442 229 Q N -0.528 119.345 119.800 0.122 0.000 2.084 229 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 229 Q C 2.187 178.244 176.000 0.095 0.000 0.978 229 Q CA 1.660 57.523 55.803 0.100 0.000 0.844 229 Q CB -0.341 28.480 28.738 0.139 0.000 0.898 229 Q HN 0.612 nan 8.270 nan 0.000 0.426 230 A N 0.629 123.516 122.820 0.113 0.000 1.902 230 A HA -0.239 4.082 4.320 0.001 0.000 0.217 230 A C 1.880 179.509 177.584 0.075 0.000 1.181 230 A CA 1.652 53.739 52.037 0.084 0.000 0.623 230 A CB -0.646 18.401 19.000 0.078 0.000 0.818 230 A HN 0.609 nan 8.150 nan 0.000 0.443 231 E N -0.485 119.774 120.200 0.098 0.000 2.072 231 E HA -0.165 4.185 4.350 0.001 0.000 0.191 231 E C 2.023 178.659 176.600 0.060 0.000 0.985 231 E CA 1.832 58.288 56.400 0.092 0.000 0.801 231 E CB -0.071 29.719 29.700 0.150 0.000 0.750 231 E HN 0.733 nan 8.360 nan 0.000 0.452 232 T N -3.849 110.736 114.554 0.050 0.000 3.051 232 T HA 0.222 4.573 4.350 0.001 0.000 0.255 232 T C 1.562 176.275 174.700 0.022 0.000 1.085 232 T CA 0.613 62.728 62.100 0.025 0.000 1.109 232 T CB 0.420 69.292 68.868 0.007 0.000 0.921 232 T HN 0.333 nan 8.240 nan 0.000 0.488 233 G N 1.245 110.063 108.800 0.030 0.000 2.168 233 G HA2 -0.236 3.725 3.960 0.001 0.000 0.263 233 G HA3 -0.236 3.725 3.960 0.001 0.000 0.263 233 G C -0.241 174.668 174.900 0.015 0.000 0.977 233 G CA 0.331 45.447 45.100 0.025 0.000 0.659 233 G HN 0.675 nan 8.290 nan 0.000 0.533 234 E N -0.609 119.594 120.200 0.005 0.000 2.207 234 E HA 0.530 4.880 4.350 0.001 0.000 0.270 234 E C 0.283 176.871 176.600 -0.019 0.000 0.927 234 E CA -1.052 55.338 56.400 -0.017 0.000 0.799 234 E CB 2.380 32.056 29.700 -0.040 0.000 1.172 234 E HN 0.060 nan 8.360 nan 0.000 0.404 235 V N 3.816 123.710 119.914 -0.033 0.000 2.599 235 V HA -0.000 4.120 4.120 0.001 0.000 0.300 235 V C 0.250 176.298 176.094 -0.076 0.000 1.034 235 V CA 0.444 62.728 62.300 -0.026 0.000 1.115 235 V CB 0.080 31.886 31.823 -0.029 0.000 0.934 235 V HN 0.514 nan 8.190 nan 0.000 0.485 236 K N 3.078 123.456 120.400 -0.036 0.000 2.340 236 K HA 0.845 5.166 4.320 0.001 0.000 0.244 236 K C 0.024 176.628 176.600 0.007 0.000 0.973 236 K CA -0.439 55.808 56.287 -0.067 0.000 0.828 236 K CB 2.394 34.877 32.500 -0.028 0.000 1.226 236 K HN 0.840 nan 8.250 nan 0.000 0.437 237 G N 0.021 108.869 108.800 0.080 0.000 2.684 237 G HA2 0.388 4.349 3.960 0.001 0.000 0.290 237 G HA3 0.388 4.349 3.960 0.001 0.000 0.290 237 G C -1.933 173.148 174.900 0.302 0.000 1.425 237 G CA -0.291 44.966 45.100 0.262 0.000 0.822 237 G HN 0.553 nan 8.290 nan 0.000 0.482 238 H N 0.245 119.378 119.070 0.105 0.000 2.877 238 H HA 0.336 4.893 4.556 0.001 0.000 0.347 238 H C -1.161 174.183 175.328 0.026 0.000 1.042 238 H CA -0.571 55.468 56.048 -0.014 0.000 1.276 238 H CB 1.453 31.200 29.762 -0.025 0.000 1.681 238 H HN 0.368 nan 8.280 nan 0.000 0.521 239 Y N 5.464 125.528 120.300 -0.394 0.000 2.674 239 Y HA 0.122 4.672 4.550 0.001 0.000 0.354 239 Y C 0.649 176.428 175.900 -0.201 0.000 1.089 239 Y CA -0.570 57.352 58.100 -0.296 0.000 1.444 239 Y CB -0.564 37.677 38.460 -0.366 0.000 1.187 239 Y HN 0.321 nan 8.280 nan 0.000 0.523 240 L N 3.786 125.032 121.223 0.037 0.000 2.319 240 L HA 0.185 4.525 4.340 0.001 0.000 0.280 240 L C 0.644 177.522 176.870 0.013 0.000 1.099 240 L CA -0.021 54.752 54.840 -0.112 0.000 0.828 240 L CB 0.480 42.094 42.059 -0.742 0.000 1.150 240 L HN 0.623 nan 8.230 nan 0.000 0.442 241 N N 1.889 120.683 118.700 0.157 0.000 2.411 241 N HA 0.205 4.945 4.740 0.001 0.000 0.259 241 N C 0.586 176.236 175.510 0.233 0.000 1.103 241 N CA -0.116 53.044 53.050 0.184 0.000 0.954 241 N CB 1.147 39.725 38.487 0.152 0.000 1.085 241 N HN 0.777 nan 8.380 nan 0.000 0.485 242 A N 2.696 125.609 122.820 0.156 0.000 2.195 242 A HA 0.060 4.380 4.320 0.001 0.000 0.210 242 A C 0.755 178.354 177.584 0.024 0.000 1.165 242 A CA 0.092 52.160 52.037 0.051 0.000 0.806 242 A CB -0.009 18.993 19.000 0.005 0.000 0.847 242 A HN 0.598 nan 8.150 nan 0.000 0.482 243 T N 1.748 116.379 114.554 0.128 0.000 2.905 243 T HA 0.413 4.764 4.350 0.001 0.000 0.299 243 T C 0.181 174.878 174.700 -0.004 0.000 1.024 243 T CA 0.969 63.145 62.100 0.125 0.000 1.151 243 T CB 0.492 69.370 68.868 0.017 0.000 0.987 243 T HN 0.785 nan 8.240 nan 0.000 0.535 244 A N 2.366 125.178 122.820 -0.013 0.000 2.588 244 A HA 0.786 5.106 4.320 0.001 0.000 0.290 244 A C 1.275 178.829 177.584 -0.050 0.000 1.136 244 A CA -0.305 51.687 52.037 -0.076 0.000 0.681 244 A CB 0.646 19.552 19.000 -0.156 0.000 1.282 244 A HN 0.765 nan 8.150 nan 0.000 0.421 245 G N -0.597 108.168 108.800 -0.058 0.000 2.443 245 G HA2 0.320 4.281 3.960 0.001 0.000 0.219 245 G HA3 0.320 4.281 3.960 0.001 0.000 0.219 245 G C 0.696 175.572 174.900 -0.041 0.000 1.131 245 G CA 1.877 46.951 45.100 -0.043 0.000 0.775 245 G HN 1.672 nan 8.290 nan 0.000 0.547 246 T N -4.355 110.166 114.554 -0.055 0.000 2.883 246 T HA 0.305 4.656 4.350 0.001 0.000 0.296 246 T C 0.901 175.558 174.700 -0.071 0.000 1.117 246 T CA -0.212 61.856 62.100 -0.052 0.000 1.006 246 T CB 1.387 70.226 68.868 -0.048 0.000 1.191 246 T HN -0.066 nan 8.240 nan 0.000 0.508 247 C N 0.677 119.939 119.300 -0.064 0.000 2.425 247 C HA -0.024 4.436 4.460 0.001 0.000 0.277 247 C C 2.618 177.542 174.990 -0.110 0.000 1.280 247 C CA 0.909 59.876 59.018 -0.085 0.000 1.744 247 C CB -1.365 26.336 27.740 -0.064 0.000 1.989 247 C HN 1.013 nan 8.230 nan 0.000 0.491 248 E N 1.005 121.151 120.200 -0.089 0.000 2.051 248 E HA -0.156 4.194 4.350 0.001 0.000 0.192 248 E C 2.224 178.746 176.600 -0.130 0.000 0.991 248 E CA 1.066 57.410 56.400 -0.094 0.000 0.799 248 E CB -0.310 29.354 29.700 -0.061 0.000 0.748 248 E HN 0.537 nan 8.360 nan 0.000 0.449 249 E N 0.125 120.241 120.200 -0.139 0.000 2.072 249 E HA -0.164 4.187 4.350 0.001 0.000 0.191 249 E C 2.041 178.451 176.600 -0.315 0.000 0.985 249 E CA 0.762 57.036 56.400 -0.210 0.000 0.801 249 E CB -0.289 29.302 29.700 -0.181 0.000 0.750 249 E HN 0.325 nan 8.360 nan 0.000 0.452 250 M N -0.136 119.315 119.600 -0.247 0.000 2.082 250 M HA -0.213 4.267 4.480 0.001 0.000 0.258 250 M C 1.977 178.090 176.300 -0.312 0.000 1.069 250 M CA 1.480 56.624 55.300 -0.261 0.000 1.102 250 M CB -0.008 32.472 32.600 -0.200 0.000 1.336 250 M HN 0.034 nan 8.290 nan 0.000 0.404 251 M N 0.061 119.485 119.600 -0.293 0.000 2.175 251 M HA -0.169 4.311 4.480 0.001 0.000 0.264 251 M C 1.937 178.040 176.300 -0.328 0.000 1.063 251 M CA 1.695 56.782 55.300 -0.354 0.000 1.119 251 M CB -1.194 31.236 32.600 -0.283 0.000 1.377 251 M HN 0.273 nan 8.290 nan 0.000 0.415 252 K N -0.160 120.079 120.400 -0.269 0.000 2.063 252 K HA -0.157 4.163 4.320 0.001 0.000 0.208 252 K C 2.162 178.575 176.600 -0.311 0.000 1.048 252 K CA 1.388 57.551 56.287 -0.207 0.000 0.928 252 K CB -0.050 32.365 32.500 -0.142 0.000 0.713 252 K HN 0.315 nan 8.250 nan 0.000 0.442 253 R N 0.036 120.163 120.500 -0.621 0.000 2.066 253 R HA -0.050 4.290 4.340 0.001 0.000 0.232 253 R C 2.425 178.685 176.300 -0.066 0.000 1.131 253 R CA 1.180 56.847 56.100 -0.721 0.000 0.955 253 R CB -0.409 29.348 30.300 -0.904 0.000 0.851 253 R HN 0.163 nan 8.270 nan 0.000 0.432 254 A N 1.322 124.059 122.820 -0.138 0.000 1.917 254 A HA -0.097 4.223 4.320 0.001 0.000 0.219 254 A C 1.455 179.059 177.584 0.033 0.000 1.182 254 A CA 1.131 53.126 52.037 -0.071 0.000 0.633 254 A CB -0.662 18.125 19.000 -0.355 0.000 0.819 254 A HN 0.077 nan 8.150 nan 0.000 0.448 258 K N 0.800 121.337 120.400 0.228 0.000 2.032 258 K HA -0.185 4.136 4.320 0.001 0.000 0.209 258 K C 1.462 178.160 176.600 0.163 0.000 1.048 258 K CA 2.036 58.441 56.287 0.196 0.000 0.927 258 K CB -0.180 32.465 32.500 0.242 0.000 0.712 258 K HN 0.628 nan 8.250 nan 0.000 0.441 259 E N 0.292 120.594 120.200 0.170 0.000 2.274 259 E HA -0.098 4.252 4.350 0.001 0.000 0.194 259 E C 1.824 178.508 176.600 0.140 0.000 0.996 259 E CA 0.585 57.068 56.400 0.138 0.000 0.840 259 E CB 0.077 29.854 29.700 0.129 0.000 0.772 259 E HN 0.338 nan 8.360 nan 0.000 0.491 260 L N -0.516 120.812 121.223 0.174 0.000 2.554 260 L HA 0.122 4.463 4.340 0.001 0.000 0.226 260 L C 1.452 178.466 176.870 0.240 0.000 1.137 260 L CA 0.370 55.328 54.840 0.196 0.000 0.863 260 L CB 0.051 42.233 42.059 0.205 0.000 0.985 260 L HN 0.262 nan 8.230 nan 0.000 0.451 261 G N 0.644 109.561 108.800 0.195 0.000 2.148 261 G HA2 -0.272 3.688 3.960 0.001 0.000 0.254 261 G HA3 -0.272 3.688 3.960 0.001 0.000 0.254 261 G C 0.412 175.452 174.900 0.234 0.000 0.981 261 G CA 0.319 45.539 45.100 0.200 0.000 0.670 261 G HN 0.272 nan 8.290 nan 0.000 0.528 262 V N -2.064 117.958 119.914 0.180 0.000 2.834 262 V HA 0.698 4.818 4.120 0.001 0.000 0.301 262 V C 0.021 176.168 176.094 0.089 0.000 1.066 262 V CA -0.880 61.476 62.300 0.093 0.000 1.052 262 V CB 1.231 33.053 31.823 -0.001 0.000 1.021 262 V HN 0.046 nan 8.190 nan 0.000 0.480 263 P HA 0.222 nan 4.420 nan 0.000 0.224 263 P C 0.138 177.474 177.300 0.060 0.000 1.157 263 P CA 0.847 63.997 63.100 0.083 0.000 0.799 263 P CB 0.485 32.261 31.700 0.128 0.000 0.809 264 I N -0.256 120.353 120.570 0.066 0.000 2.680 264 I HA 0.345 4.515 4.170 0.001 0.000 0.291 264 I C -1.058 175.071 176.117 0.021 0.000 1.244 264 I CA -1.519 59.794 61.300 0.021 0.000 1.042 264 I CB 2.195 40.202 38.000 0.012 0.000 1.277 264 I HN -0.244 nan 8.210 nan 0.000 0.423 265 I N 4.742 125.305 120.570 -0.011 0.000 3.023 265 I HA 0.704 4.874 4.170 0.001 0.000 0.312 265 I C -0.824 175.289 176.117 -0.008 0.000 1.056 265 I CA -0.937 60.368 61.300 0.008 0.000 1.033 265 I CB 2.142 40.165 38.000 0.040 0.000 1.233 265 I HN 0.708 nan 8.210 nan 0.000 0.462 266 M N 1.746 121.384 119.600 0.063 0.000 2.690 266 M HA 0.639 5.120 4.480 0.001 0.000 0.302 266 M C -1.545 174.856 176.300 0.168 0.000 1.234 266 M CA -0.548 54.818 55.300 0.110 0.000 0.853 266 M CB 2.227 34.956 32.600 0.214 0.000 1.748 266 M HN 0.808 nan 8.290 nan 0.000 0.469 267 H N -0.259 118.832 119.070 0.035 0.000 2.954 267 H HA 0.442 4.999 4.556 0.001 0.000 0.361 267 H C -1.997 173.365 175.328 0.056 0.000 1.122 267 H CA -0.506 55.555 56.048 0.022 0.000 1.217 267 H CB 1.745 31.503 29.762 -0.006 0.000 1.776 267 H HN 0.769 nan 8.280 nan 0.000 0.533 268 D N 5.029 125.153 120.400 -0.459 0.000 2.422 268 D HA 0.004 4.644 4.640 0.001 0.000 0.227 268 D C 0.736 176.698 176.300 -0.565 0.000 1.190 268 D CA -0.160 53.643 54.000 -0.329 0.000 0.905 268 D CB -0.034 40.624 40.800 -0.237 0.000 1.034 268 D HN 0.632 nan 8.370 nan 0.000 0.507 269 Y N 1.135 121.151 120.300 -0.474 0.000 2.352 269 Y HA -0.016 4.535 4.550 0.001 0.000 0.292 269 Y C 1.319 176.917 175.900 -0.502 0.000 1.136 269 Y CA 0.801 58.644 58.100 -0.429 0.000 1.227 269 Y CB -0.412 37.889 38.460 -0.266 0.000 0.991 269 Y HN 0.232 nan 8.280 nan 0.000 0.545 270 L N 0.376 121.062 121.223 -0.896 0.000 2.202 270 L HA -0.023 4.318 4.340 0.001 0.000 0.205 270 L C 2.568 179.171 176.870 -0.445 0.000 1.083 270 L CA 1.362 55.710 54.840 -0.820 0.000 0.790 270 L CB -0.658 40.942 42.059 -0.766 0.000 0.942 270 L HN 0.414 nan 8.230 nan 0.000 0.452 271 T N -3.572 110.779 114.554 -0.339 0.000 2.978 271 T HA 0.010 4.360 4.350 0.001 0.000 0.262 271 T C 1.902 176.487 174.700 -0.191 0.000 1.063 271 T CA 0.784 62.751 62.100 -0.222 0.000 1.140 271 T CB -0.455 68.312 68.868 -0.168 0.000 0.886 271 T HN 0.293 nan 8.240 nan 0.000 0.470 272 G N 1.474 110.128 108.800 -0.243 0.000 2.394 272 G HA2 0.421 4.382 3.960 0.001 0.000 0.214 272 G HA3 0.421 4.382 3.960 0.001 0.000 0.214 272 G C 0.875 175.744 174.900 -0.051 0.000 1.176 272 G CA 0.271 45.313 45.100 -0.096 0.000 0.786 272 G HN 1.267 nan 8.290 nan 0.000 0.533 273 G N -2.050 106.659 108.800 -0.151 0.000 2.539 273 G HA2 0.002 3.963 3.960 0.001 0.000 0.686 273 G HA3 0.002 3.963 3.960 0.001 0.000 0.686 273 G C 0.125 174.958 174.900 -0.111 0.000 1.258 273 G CA -0.164 44.828 45.100 -0.180 0.000 0.846 273 G HN 0.091 nan 8.290 nan 0.000 0.647 274 F N 0.629 120.572 119.950 -0.012 0.000 2.171 274 F HA -0.025 4.503 4.527 0.001 0.000 0.300 274 F C 3.111 178.934 175.800 0.037 0.000 1.090 274 F CA 2.338 60.348 58.000 0.017 0.000 1.293 274 F CB -0.586 38.374 39.000 -0.067 0.000 1.013 274 F HN 0.557 nan 8.300 nan 0.000 0.486 275 T N -0.183 114.488 114.554 0.196 0.000 2.674 275 T HA -0.194 4.157 4.350 0.001 0.000 0.265 275 T C 2.324 177.067 174.700 0.071 0.000 1.039 275 T CA 1.457 63.629 62.100 0.119 0.000 1.150 275 T CB -0.725 68.191 68.868 0.081 0.000 0.864 275 T HN 0.285 nan 8.240 nan 0.000 0.427 276 A N 1.973 124.825 122.820 0.052 0.000 1.902 276 A HA -0.147 4.174 4.320 0.001 0.000 0.217 276 A C 2.266 179.806 177.584 -0.073 0.000 1.181 276 A CA 1.639 53.668 52.037 -0.013 0.000 0.623 276 A CB -0.790 18.213 19.000 0.004 0.000 0.818 276 A HN 0.549 nan 8.150 nan 0.000 0.443 277 N N -0.547 118.184 118.700 0.051 0.000 2.142 277 N HA -0.138 4.602 4.740 0.001 0.000 0.186 277 N C 1.606 177.137 175.510 0.034 0.000 1.023 277 N CA 1.983 55.061 53.050 0.047 0.000 0.852 277 N CB -0.150 38.494 38.487 0.261 0.000 0.998 277 N HN 0.433 nan 8.380 nan 0.000 0.424 278 T N 0.123 114.734 114.554 0.095 0.000 2.746 278 T HA -0.061 4.290 4.350 0.001 0.000 0.267 278 T C 2.120 176.839 174.700 0.032 0.000 1.039 278 T CA 1.246 63.396 62.100 0.083 0.000 1.142 278 T CB -0.337 68.603 68.868 0.120 0.000 0.866 278 T HN 0.199 nan 8.240 nan 0.000 0.444 279 S N 1.279 116.985 115.700 0.011 0.000 2.365 279 S HA -0.090 4.381 4.470 0.001 0.000 0.225 279 S C 1.937 176.533 174.600 -0.008 0.000 1.039 279 S CA 0.943 59.141 58.200 -0.005 0.000 1.033 279 S CB -0.538 62.645 63.200 -0.028 0.000 0.887 279 S HN 0.247 nan 8.310 nan 0.000 0.447 280 L N 1.635 122.814 121.223 -0.074 0.000 2.046 280 L HA 0.019 4.360 4.340 0.001 0.000 0.208 280 L C 2.367 179.244 176.870 0.012 0.000 1.077 280 L CA 1.826 56.619 54.840 -0.078 0.000 0.747 280 L CB -1.072 40.836 42.059 -0.252 0.000 0.896 280 L HN 0.254 nan 8.230 nan 0.000 0.432 281 A N -0.317 122.496 122.820 -0.011 0.000 1.902 281 A HA -0.208 4.113 4.320 0.001 0.000 0.217 281 A C 2.269 179.847 177.584 -0.009 0.000 1.181 281 A CA 2.139 54.169 52.037 -0.012 0.000 0.623 281 A CB -0.889 18.100 19.000 -0.019 0.000 0.818 281 A HN 0.492 nan 8.150 nan 0.000 0.443 282 I N -2.101 118.475 120.570 0.009 0.000 2.208 282 I HA -0.284 3.886 4.170 0.001 0.000 0.245 282 I C 2.458 178.584 176.117 0.015 0.000 1.097 282 I CA 1.843 63.144 61.300 0.002 0.000 1.363 282 I CB -0.415 37.593 38.000 0.013 0.000 1.051 282 I HN 0.546 nan 8.210 nan 0.000 0.413 283 Y N 0.838 121.112 120.300 -0.044 0.000 2.181 283 Y HA -0.323 4.227 4.550 0.001 0.000 0.288 283 Y C 2.701 178.590 175.900 -0.017 0.000 1.146 283 Y CA 1.645 59.727 58.100 -0.030 0.000 1.164 283 Y CB -0.377 38.061 38.460 -0.036 0.000 0.982 283 Y HN 0.190 nan 8.280 nan 0.000 0.515 284 C N 0.100 119.452 119.300 0.086 0.000 2.429 284 C HA -0.128 4.332 4.460 0.001 0.000 0.277 284 C C 2.748 177.708 174.990 -0.050 0.000 1.262 284 C CA 1.359 60.405 59.018 0.048 0.000 1.733 284 C CB -1.181 26.608 27.740 0.082 0.000 2.010 284 C HN 0.581 nan 8.230 nan 0.000 0.483 285 R N 1.888 122.303 120.500 -0.141 0.000 2.080 285 R HA -0.118 4.222 4.340 0.001 0.000 0.236 285 R C 1.502 177.715 176.300 -0.144 0.000 1.137 285 R CA 2.111 58.080 56.100 -0.217 0.000 0.943 285 R CB -0.903 29.288 30.300 -0.183 0.000 0.846 285 R HN 0.434 nan 8.270 nan 0.000 0.431 286 D N -0.422 119.880 120.400 -0.163 0.000 2.312 286 D HA -0.045 4.595 4.640 0.001 0.000 0.211 286 D C 0.449 176.626 176.300 -0.204 0.000 0.964 286 D CA 0.814 54.712 54.000 -0.170 0.000 0.877 286 D CB 0.027 40.721 40.800 -0.177 0.000 0.924 286 D HN 0.370 nan 8.370 nan 0.000 0.515 287 N N -0.833 117.714 118.700 -0.255 0.000 2.159 287 N HA 0.106 4.846 4.740 0.001 0.000 0.217 287 N C 0.857 176.337 175.510 -0.050 0.000 1.223 287 N CA 0.408 53.324 53.050 -0.222 0.000 0.896 287 N CB 1.924 40.124 38.487 -0.478 0.000 1.064 287 N HN 0.062 nan 8.380 nan 0.000 0.518 288 G N 1.780 110.609 108.800 0.048 0.000 2.198 288 G HA2 -0.258 3.703 3.960 0.001 0.000 0.257 288 G HA3 -0.258 3.703 3.960 0.001 0.000 0.257 288 G C -0.241 174.719 174.900 0.100 0.000 1.042 288 G CA 0.036 45.230 45.100 0.156 0.000 0.791 288 G HN 0.221 nan 8.290 nan 0.000 0.502 289 L N -0.113 121.209 121.223 0.166 0.000 2.307 289 L HA 0.567 4.908 4.340 0.001 0.000 0.282 289 L C 1.150 178.100 176.870 0.133 0.000 1.051 289 L CA -1.041 53.865 54.840 0.110 0.000 0.804 289 L CB 1.266 43.404 42.059 0.132 0.000 1.197 289 L HN 0.084 nan 8.230 nan 0.000 0.431 290 L N 3.611 124.821 121.223 -0.021 0.000 2.417 290 L HA 0.244 4.585 4.340 0.001 0.000 0.268 290 L C -0.448 176.366 176.870 -0.094 0.000 1.158 290 L CA -0.302 54.504 54.840 -0.056 0.000 0.819 290 L CB 1.006 42.965 42.059 -0.166 0.000 1.112 290 L HN 0.382 nan 8.230 nan 0.000 0.458 291 L N 2.692 123.826 121.223 -0.149 0.000 2.377 291 L HA 0.336 4.677 4.340 0.001 0.000 0.270 291 L C -0.595 176.079 176.870 -0.326 0.000 0.991 291 L CA -0.256 54.481 54.840 -0.171 0.000 0.851 291 L CB 1.022 43.035 42.059 -0.078 0.000 1.218 291 L HN 0.455 nan 8.230 nan 0.000 0.420 292 H N 5.371 124.136 119.070 -0.510 0.000 2.620 292 H HA 0.550 5.106 4.556 0.001 0.000 0.313 292 H C -0.804 174.383 175.328 -0.234 0.000 1.075 292 H CA -0.424 55.266 56.048 -0.597 0.000 1.397 292 H CB 0.717 29.820 29.762 -1.098 0.000 1.446 292 H HN 0.493 nan 8.280 nan 0.000 0.493 293 I N 5.825 126.012 120.570 -0.639 0.000 2.354 293 I HA 0.116 4.286 4.170 0.001 0.000 0.292 293 I C 0.138 176.069 176.117 -0.311 0.000 0.989 293 I CA -0.384 60.709 61.300 -0.345 0.000 1.188 293 I CB 0.865 38.658 38.000 -0.345 0.000 1.342 293 I HN 0.727 nan 8.210 nan 0.000 0.457 294 H N 7.403 126.378 119.070 -0.158 0.000 2.467 294 H HA 0.314 4.870 4.556 0.001 0.000 0.326 294 H C 0.357 175.649 175.328 -0.060 0.000 1.094 294 H CA -0.478 55.448 56.048 -0.202 0.000 1.253 294 H CB 1.434 31.107 29.762 -0.148 0.000 1.439 294 H HN 0.574 nan 8.280 nan 0.000 0.479 295 R N 3.155 123.458 120.500 -0.328 0.000 2.555 295 R HA 0.383 4.724 4.340 0.001 0.000 0.272 295 R C 0.207 176.500 176.300 -0.011 0.000 1.089 295 R CA -0.404 55.676 56.100 -0.032 0.000 1.126 295 R CB -0.087 30.152 30.300 -0.102 0.000 1.250 295 R HN 0.364 nan 8.270 nan 0.000 0.551 296 A N 1.645 124.568 122.820 0.171 0.000 2.598 296 A HA 0.017 4.338 4.320 0.001 0.000 0.239 296 A C 0.970 178.552 177.584 -0.003 0.000 1.032 296 A CA 1.021 53.156 52.037 0.162 0.000 0.760 296 A CB -0.194 18.879 19.000 0.121 0.000 0.946 296 A HN 0.875 nan 8.150 nan 0.000 0.512 297 M N 0.534 120.122 119.600 -0.020 0.000 3.007 297 M HA -0.301 4.180 4.480 0.001 0.000 0.210 297 M C 1.009 177.250 176.300 -0.100 0.000 0.585 297 M CA 1.923 57.171 55.300 -0.087 0.000 0.804 297 M CB -2.119 30.414 32.600 -0.112 0.000 2.870 297 M HN 1.290 nan 8.290 nan 0.000 0.297 298 H N -0.487 118.510 119.070 -0.121 0.000 2.353 298 H HA 0.148 4.704 4.556 0.001 0.000 0.298 298 H C 1.715 177.004 175.328 -0.065 0.000 1.103 298 H CA 2.231 58.233 56.048 -0.077 0.000 1.293 298 H CB -0.594 29.141 29.762 -0.045 0.000 1.372 298 H HN 0.508 nan 8.280 nan 0.000 0.501 299 A N 1.079 123.373 122.820 -0.877 0.000 2.119 299 A HA 0.025 4.345 4.320 0.001 0.000 0.217 299 A C 2.494 179.924 177.584 -0.255 0.000 1.153 299 A CA 0.941 52.614 52.037 -0.606 0.000 0.692 299 A CB -0.652 17.967 19.000 -0.634 0.000 0.799 299 A HN 0.362 nan 8.150 nan 0.000 0.458 300 V N -0.104 119.695 119.914 -0.192 0.000 2.407 300 V HA -0.265 3.855 4.120 0.001 0.000 0.248 300 V C 2.259 178.323 176.094 -0.050 0.000 1.055 300 V CA 2.237 64.478 62.300 -0.098 0.000 1.049 300 V CB -0.535 31.240 31.823 -0.081 0.000 0.662 300 V HN 0.622 nan 8.190 nan 0.000 0.455 301 I N 0.618 121.160 120.570 -0.046 0.000 2.731 301 I HA -0.036 4.134 4.170 0.001 0.000 0.260 301 I C 1.746 177.877 176.117 0.023 0.000 1.138 301 I CA 1.199 62.500 61.300 0.002 0.000 1.461 301 I CB -0.133 37.878 38.000 0.018 0.000 1.128 301 I HN 0.464 nan 8.210 nan 0.000 0.438 302 D N -0.382 120.017 120.400 -0.001 0.000 2.433 302 D HA -0.036 4.605 4.640 0.001 0.000 0.211 302 D C 1.842 178.130 176.300 -0.020 0.000 1.114 302 D CA -0.008 54.001 54.000 0.015 0.000 0.837 302 D CB 0.047 40.897 40.800 0.083 0.000 0.984 302 D HN -0.040 nan 8.370 nan 0.000 0.505 303 R N 0.196 120.677 120.500 -0.032 0.000 2.075 303 R HA 0.075 4.416 4.340 0.001 0.000 0.226 303 R C 0.461 176.778 176.300 0.029 0.000 1.114 303 R CA 1.015 57.099 56.100 -0.026 0.000 0.972 303 R CB -0.119 30.145 30.300 -0.061 0.000 0.869 303 R HN 0.025 nan 8.270 nan 0.000 0.437 304 Q N 0.560 120.393 119.800 0.055 0.000 2.288 304 Q HA 0.074 4.414 4.340 0.001 0.000 0.254 304 Q C 0.328 176.397 176.000 0.115 0.000 0.932 304 Q CA 0.089 55.941 55.803 0.083 0.000 0.902 304 Q CB 1.348 30.141 28.738 0.092 0.000 1.203 304 Q HN 0.234 nan 8.270 nan 0.000 0.415 305 R N 2.299 122.866 120.500 0.111 0.000 2.115 305 R HA -0.128 4.212 4.340 0.001 0.000 0.230 305 R C 1.256 177.631 176.300 0.125 0.000 1.111 305 R CA 1.578 57.753 56.100 0.125 0.000 0.976 305 R CB 0.291 30.654 30.300 0.104 0.000 0.870 305 R HN 0.650 nan 8.270 nan 0.000 0.445 306 N N -1.112 117.666 118.700 0.129 0.000 2.392 306 N HA -0.101 4.640 4.740 0.001 0.000 0.177 306 N C -0.387 175.249 175.510 0.209 0.000 1.066 306 N CA 0.621 53.754 53.050 0.138 0.000 0.895 306 N CB 0.126 38.682 38.487 0.116 0.000 0.988 306 N HN 0.284 nan 8.380 nan 0.000 0.457 307 H N -1.524 117.617 119.070 0.119 0.000 3.086 307 H HA 0.546 5.103 4.556 0.001 0.000 0.353 307 H C 0.024 175.464 175.328 0.187 0.000 1.134 307 H CA 0.336 56.487 56.048 0.171 0.000 1.248 307 H CB 1.362 31.212 29.762 0.145 0.000 1.878 307 H HN 0.325 nan 8.280 nan 0.000 0.527 308 G N 2.406 111.190 108.800 -0.026 0.000 2.255 308 G HA2 -0.010 3.950 3.960 0.001 0.000 0.216 308 G HA3 -0.010 3.950 3.960 0.001 0.000 0.216 308 G C -1.555 173.388 174.900 0.072 0.000 1.307 308 G CA -0.331 44.790 45.100 0.036 0.000 1.162 308 G HN 0.649 nan 8.290 nan 0.000 0.494 309 I N 0.973 121.571 120.570 0.047 0.000 2.499 309 I HA 0.329 4.499 4.170 0.001 0.000 0.288 309 I C 0.192 176.378 176.117 0.115 0.000 1.048 309 I CA -0.889 60.452 61.300 0.067 0.000 1.062 309 I CB 1.969 39.984 38.000 0.024 0.000 1.238 309 I HN 0.675 nan 8.210 nan 0.000 0.426 310 H N 4.927 124.033 119.070 0.061 0.000 2.897 310 H HA -0.014 4.542 4.556 0.001 0.000 0.347 310 H C 0.450 175.853 175.328 0.124 0.000 1.068 310 H CA 0.701 56.816 56.048 0.112 0.000 1.426 310 H CB 1.021 30.841 29.762 0.097 0.000 1.410 310 H HN 0.660 nan 8.280 nan 0.000 0.597 311 F N 5.440 125.195 119.950 -0.324 0.000 2.250 311 F HA -0.201 4.326 4.527 0.001 0.000 0.301 311 F C 2.554 178.264 175.800 -0.150 0.000 1.077 311 F CA 1.577 59.444 58.000 -0.222 0.000 1.348 311 F CB -0.100 38.650 39.000 -0.418 0.000 1.040 311 F HN 0.677 nan 8.300 nan 0.000 0.509 312 R N -0.372 120.186 120.500 0.096 0.000 2.127 312 R HA -0.125 4.215 4.340 0.001 0.000 0.238 312 R C 1.754 178.010 176.300 -0.073 0.000 1.134 312 R CA 1.953 58.055 56.100 0.002 0.000 0.975 312 R CB -1.425 29.079 30.300 0.340 0.000 0.865 312 R HN 0.298 nan 8.270 nan 0.000 0.447 313 V N 1.851 121.764 119.914 -0.003 0.000 2.379 313 V HA -0.140 3.981 4.120 0.001 0.000 0.245 313 V C 2.462 178.581 176.094 0.041 0.000 1.044 313 V CA 1.391 63.696 62.300 0.008 0.000 1.036 313 V CB -0.384 31.432 31.823 -0.013 0.000 0.664 313 V HN 0.274 nan 8.190 nan 0.000 0.453 314 L N 0.193 121.406 121.223 -0.017 0.000 2.191 314 L HA -0.134 4.207 4.340 0.001 0.000 0.212 314 L C 2.655 179.441 176.870 -0.140 0.000 1.103 314 L CA 1.394 56.281 54.840 0.078 0.000 0.769 314 L CB -0.753 41.364 42.059 0.098 0.000 0.908 314 L HN 0.373 nan 8.230 nan 0.000 0.438 315 A N 0.071 122.528 122.820 -0.605 0.000 1.897 315 A HA -0.148 4.172 4.320 0.001 0.000 0.215 315 A C 2.350 179.818 177.584 -0.195 0.000 1.181 315 A CA 1.145 52.848 52.037 -0.557 0.000 0.620 315 A CB -0.215 18.325 19.000 -0.767 0.000 0.821 315 A HN 0.246 nan 8.150 nan 0.000 0.443 316 K N -0.136 120.241 120.400 -0.038 0.000 2.032 316 K HA -0.124 4.197 4.320 0.001 0.000 0.209 316 K C 2.343 178.999 176.600 0.093 0.000 1.048 316 K CA 1.206 57.599 56.287 0.176 0.000 0.927 316 K CB -0.379 32.248 32.500 0.210 0.000 0.712 316 K HN 0.428 nan 8.250 nan 0.000 0.441 317 A N 2.056 124.920 122.820 0.073 0.000 1.892 317 A HA -0.192 4.129 4.320 0.001 0.000 0.218 317 A C 2.082 179.670 177.584 0.007 0.000 1.188 317 A CA 1.266 53.313 52.037 0.017 0.000 0.631 317 A CB -0.681 18.372 19.000 0.089 0.000 0.822 317 A HN 0.270 nan 8.150 nan 0.000 0.447 318 L N -0.395 120.845 121.223 0.028 0.000 2.046 318 L HA -0.154 4.186 4.340 0.001 0.000 0.208 318 L C 2.513 179.256 176.870 -0.211 0.000 1.077 318 L CA 2.442 57.172 54.840 -0.183 0.000 0.747 318 L CB -0.874 40.814 42.059 -0.619 0.000 0.896 318 L HN 0.563 nan 8.230 nan 0.000 0.432 319 R N -0.578 119.779 120.500 -0.238 0.000 2.105 319 R HA -0.192 4.148 4.340 0.001 0.000 0.239 319 R C 2.322 178.465 176.300 -0.263 0.000 1.135 319 R CA 1.825 57.728 56.100 -0.328 0.000 0.967 319 R CB -0.112 29.827 30.300 -0.602 0.000 0.861 319 R HN 0.370 nan 8.270 nan 0.000 0.442 320 M N -0.961 118.499 119.600 -0.232 0.000 2.123 320 M HA -0.114 4.367 4.480 0.001 0.000 0.263 320 M C 2.507 178.706 176.300 -0.168 0.000 1.069 320 M CA 1.769 56.838 55.300 -0.386 0.000 1.133 320 M CB -0.214 31.862 32.600 -0.874 0.000 1.356 320 M HN 0.142 nan 8.290 nan 0.000 0.415 321 S N -0.332 115.324 115.700 -0.072 0.000 2.368 321 S HA 0.099 4.569 4.470 0.001 0.000 0.224 321 S C 0.834 175.467 174.600 0.055 0.000 1.029 321 S CA 1.210 59.468 58.200 0.097 0.000 0.988 321 S CB -0.284 63.064 63.200 0.247 0.000 0.838 321 S HN 0.648 nan 8.310 nan 0.000 0.462 322 G N -1.475 107.304 108.800 -0.035 0.000 2.873 322 G HA2 0.424 4.384 3.960 0.001 0.000 0.507 322 G HA3 0.424 4.384 3.960 0.001 0.000 0.507 322 G C -0.359 174.472 174.900 -0.114 0.000 1.440 322 G CA -0.438 44.620 45.100 -0.069 0.000 1.016 322 G HN 0.991 nan 8.290 nan 0.000 0.615 323 G N 0.648 109.359 108.800 -0.150 0.000 2.733 323 G HA2 0.587 4.547 3.960 0.001 0.000 0.297 323 G HA3 0.587 4.547 3.960 0.001 0.000 0.297 323 G C -0.140 174.672 174.900 -0.147 0.000 1.452 323 G CA 0.084 45.081 45.100 -0.171 0.000 0.940 323 G HN 0.319 nan 8.290 nan 0.000 0.547 324 D N -0.156 120.161 120.400 -0.137 0.000 2.240 324 D HA 0.076 4.716 4.640 0.001 0.000 0.206 324 D C 0.428 176.768 176.300 0.066 0.000 0.963 324 D CA 1.098 55.060 54.000 -0.063 0.000 0.863 324 D CB 0.306 41.060 40.800 -0.078 0.000 0.973 324 D HN 0.601 nan 8.370 nan 0.000 0.501 325 H N -0.854 118.083 119.070 -0.221 0.000 2.679 325 H HA 0.568 5.125 4.556 0.001 0.000 0.367 325 H C -1.083 174.046 175.328 -0.333 0.000 1.162 325 H CA -1.096 54.799 56.048 -0.256 0.000 1.181 325 H CB 2.701 32.298 29.762 -0.275 0.000 1.693 325 H HN -0.129 nan 8.280 nan 0.000 0.538 326 L N 1.577 122.727 121.223 -0.122 0.000 2.482 326 L HA 0.232 4.572 4.340 0.001 0.000 0.263 326 L C -0.864 175.982 176.870 -0.041 0.000 0.957 326 L CA -0.414 54.348 54.840 -0.131 0.000 0.836 326 L CB 1.702 43.686 42.059 -0.125 0.000 1.324 326 L HN 0.710 nan 8.230 nan 0.000 0.406 327 H N 2.520 121.479 119.070 -0.186 0.000 2.928 327 H HA 0.179 4.736 4.556 0.001 0.000 0.338 327 H C 0.270 175.527 175.328 -0.118 0.000 1.047 327 H CA 0.814 56.754 56.048 -0.179 0.000 1.435 327 H CB 1.045 30.624 29.762 -0.306 0.000 1.428 327 H HN 0.783 nan 8.280 nan 0.000 0.590 328 S N 1.749 117.468 115.700 0.031 0.000 2.559 328 S HA 0.310 4.780 4.470 0.001 0.000 0.226 328 S C 1.002 175.746 174.600 0.241 0.000 1.030 328 S CA 0.120 58.483 58.200 0.272 0.000 0.956 328 S CB 1.246 64.687 63.200 0.403 0.000 0.900 328 S HN 1.071 nan 8.310 nan 0.000 0.510 329 G N 1.044 109.875 108.800 0.051 0.000 2.661 329 G HA2 -0.007 3.953 3.960 0.001 0.000 0.685 329 G HA3 -0.007 3.953 3.960 0.001 0.000 0.685 329 G C 0.214 175.186 174.900 0.120 0.000 1.298 329 G CA 0.232 45.368 45.100 0.060 0.000 0.855 329 G HN 0.981 nan 8.290 nan 0.000 0.560 330 T N -3.492 111.105 114.554 0.071 0.000 2.958 330 T HA 0.471 4.822 4.350 0.001 0.000 0.256 330 T C 1.784 176.534 174.700 0.083 0.000 0.983 330 T CA 1.330 63.471 62.100 0.069 0.000 0.924 330 T CB 0.492 69.295 68.868 -0.109 0.000 1.136 330 T HN 2.281 nan 8.240 nan 0.000 0.506 331 V N 0.903 120.843 119.914 0.043 0.000 0.481 331 V HA -0.336 3.785 4.120 0.001 0.000 0.092 331 V C 2.038 178.131 176.094 -0.003 0.000 2.400 331 V CA 2.098 64.406 62.300 0.013 0.000 3.646 331 V CB -1.906 29.910 31.823 -0.012 0.000 0.927 331 V HN 0.751 nan 8.190 nan 0.000 0.973 332 V N -1.405 118.471 119.914 -0.062 0.000 3.660 332 V HA 0.690 4.810 4.120 0.001 0.000 0.276 332 V C 1.264 177.239 176.094 -0.197 0.000 1.317 332 V CA 1.255 63.489 62.300 -0.109 0.000 1.097 332 V CB 0.043 31.763 31.823 -0.171 0.000 0.863 332 V HN 0.898 nan 8.190 nan 0.000 0.438 333 G N 1.393 110.043 108.800 -0.249 0.000 2.531 333 G HA2 0.260 4.221 3.960 0.001 0.000 0.253 333 G HA3 0.260 4.221 3.960 0.001 0.000 0.253 333 G C 0.748 175.347 174.900 -0.502 0.000 1.439 333 G CA 0.076 44.956 45.100 -0.367 0.000 1.056 333 G HN 0.493 nan 8.290 nan 0.000 0.555 334 K N -1.224 118.664 120.400 -0.854 0.000 2.432 334 K HA 0.159 4.479 4.320 0.001 0.000 0.196 334 K C 0.113 176.520 176.600 -0.322 0.000 1.038 334 K CA 0.330 56.081 56.287 -0.893 0.000 0.986 334 K CB -0.198 31.762 32.500 -0.900 0.000 0.782 334 K HN 0.183 nan 8.250 nan 0.000 0.485 335 L N 1.839 122.927 121.223 -0.224 0.000 2.334 335 L HA 0.316 4.656 4.340 0.001 0.000 0.273 335 L C -0.134 176.702 176.870 -0.058 0.000 1.013 335 L CA -0.930 53.838 54.840 -0.120 0.000 0.816 335 L CB 1.902 43.905 42.059 -0.094 0.000 1.278 335 L HN 0.093 nan 8.230 nan 0.000 0.431 336 E N 1.097 121.278 120.200 -0.032 0.000 2.392 336 E HA 0.488 4.839 4.350 0.001 0.000 0.264 336 E C -0.340 176.286 176.600 0.043 0.000 1.024 336 E CA -0.014 56.394 56.400 0.014 0.000 0.903 336 E CB 0.792 30.498 29.700 0.009 0.000 0.963 336 E HN 0.763 nan 8.360 nan 0.000 0.432 337 G N 3.968 112.809 108.800 0.068 0.000 1.895 337 G HA2 -0.028 3.932 3.960 0.001 0.000 0.302 337 G HA3 -0.028 3.932 3.960 0.001 0.000 0.302 337 G C -1.127 173.819 174.900 0.077 0.000 1.691 337 G CA -0.775 44.386 45.100 0.103 0.000 0.929 337 G HN 0.479 nan 8.290 nan 0.000 0.629 338 E N 2.127 122.377 120.200 0.084 0.000 2.373 338 E HA 0.161 4.511 4.350 0.001 0.000 0.267 338 E C 1.512 178.109 176.600 -0.006 0.000 1.032 338 E CA -0.625 55.803 56.400 0.047 0.000 0.889 338 E CB 1.047 30.785 29.700 0.063 0.000 0.984 338 E HN 0.582 nan 8.360 nan 0.000 0.425 339 R N 2.960 123.440 120.500 -0.032 0.000 2.112 339 R HA -0.210 4.130 4.340 0.001 0.000 0.242 339 R C 1.436 177.664 176.300 -0.119 0.000 1.137 339 R CA 1.910 57.956 56.100 -0.090 0.000 0.944 339 R CB 0.040 30.296 30.300 -0.073 0.000 0.857 339 R HN 0.513 nan 8.270 nan 0.000 0.435 340 E N 0.032 120.187 120.200 -0.075 0.000 2.106 340 E HA -0.121 4.229 4.350 0.001 0.000 0.192 340 E C 2.143 178.689 176.600 -0.090 0.000 0.984 340 E CA 1.068 57.422 56.400 -0.078 0.000 0.806 340 E CB -0.256 29.418 29.700 -0.044 0.000 0.750 340 E HN 0.242 nan 8.360 nan 0.000 0.458 341 V N 1.654 121.540 119.914 -0.047 0.000 2.287 341 V HA -0.244 3.876 4.120 0.001 0.000 0.248 341 V C 2.428 178.347 176.094 -0.291 0.000 1.053 341 V CA 1.546 63.846 62.300 0.000 0.000 1.027 341 V CB -0.430 31.508 31.823 0.191 0.000 0.646 341 V HN 0.196 nan 8.190 nan 0.000 0.447 342 I N -0.695 119.619 120.570 -0.426 0.000 2.286 342 I HA -0.200 3.971 4.170 0.001 0.000 0.245 342 I C 2.309 177.990 176.117 -0.727 0.000 1.104 342 I CA 1.320 62.085 61.300 -0.891 0.000 1.397 342 I CB -0.249 37.523 38.000 -0.380 0.000 1.072 342 I HN 0.255 nan 8.210 nan 0.000 0.417 343 L N 0.456 121.436 121.223 -0.406 0.000 2.079 343 L HA -0.167 4.173 4.340 0.001 0.000 0.210 343 L C 2.642 179.392 176.870 -0.200 0.000 1.081 343 L CA 1.555 56.227 54.840 -0.280 0.000 0.752 343 L CB -1.126 40.811 42.059 -0.204 0.000 0.896 343 L HN 0.328 nan 8.230 nan 0.000 0.433 344 G N 0.925 109.610 108.800 -0.192 0.000 2.433 344 G HA2 -0.311 3.649 3.960 0.001 0.000 0.216 344 G HA3 -0.311 3.649 3.960 0.001 0.000 0.216 344 G C 1.293 176.220 174.900 0.045 0.000 1.186 344 G CA 0.978 46.044 45.100 -0.057 0.000 0.779 344 G HN 0.476 nan 8.290 nan 0.000 0.543 345 F N 0.666 120.694 119.950 0.130 0.000 2.456 345 F HA 0.240 4.767 4.527 0.001 0.000 0.298 345 F C 2.179 178.057 175.800 0.130 0.000 1.104 345 F CA -0.033 58.056 58.000 0.148 0.000 1.435 345 F CB -0.886 38.231 39.000 0.195 0.000 1.078 345 F HN -0.010 nan 8.300 nan 0.000 0.546 346 V N 1.363 121.359 119.914 0.136 0.000 2.343 346 V HA -0.267 3.854 4.120 0.001 0.000 0.247 346 V C 2.129 178.300 176.094 0.128 0.000 1.051 346 V CA 2.336 64.739 62.300 0.172 0.000 1.036 346 V CB -0.696 31.178 31.823 0.086 0.000 0.654 346 V HN 0.244 nan 8.190 nan 0.000 0.451 347 D N 0.026 120.481 120.400 0.090 0.000 2.117 347 D HA -0.120 4.520 4.640 0.001 0.000 0.197 347 D C 2.104 178.497 176.300 0.155 0.000 0.987 347 D CA 1.156 55.216 54.000 0.100 0.000 0.829 347 D CB -0.272 40.576 40.800 0.079 0.000 0.961 347 D HN 0.336 nan 8.370 nan 0.000 0.460 348 L N -0.197 121.154 121.223 0.213 0.000 2.131 348 L HA -0.120 4.221 4.340 0.001 0.000 0.210 348 L C 2.431 179.417 176.870 0.194 0.000 1.092 348 L CA 0.761 55.798 54.840 0.329 0.000 0.759 348 L CB -0.234 42.033 42.059 0.347 0.000 0.903 348 L HN 0.051 nan 8.230 nan 0.000 0.435 349 M N -1.417 118.234 119.600 0.085 0.000 2.236 349 M HA -0.094 4.386 4.480 0.001 0.000 0.266 349 M C 2.277 178.476 176.300 -0.169 0.000 1.070 349 M CA 1.550 56.801 55.300 -0.081 0.000 1.137 349 M CB -0.055 32.562 32.600 0.029 0.000 1.378 349 M HN 0.095 nan 8.290 nan 0.000 0.426 350 R N -0.483 119.984 120.500 -0.054 0.000 2.146 350 R HA 0.092 4.432 4.340 0.001 0.000 0.206 350 R C -0.070 176.208 176.300 -0.036 0.000 1.049 350 R CA 0.334 56.407 56.100 -0.044 0.000 1.029 350 R CB 0.200 30.514 30.300 0.023 0.000 0.949 350 R HN 0.245 nan 8.270 nan 0.000 0.471 351 D N 0.168 120.583 120.400 0.024 0.000 2.348 351 D HA 0.008 4.649 4.640 0.001 0.000 0.249 351 D C 0.277 176.680 176.300 0.172 0.000 1.110 351 D CA -0.085 53.976 54.000 0.102 0.000 0.967 351 D CB 1.226 42.115 40.800 0.148 0.000 1.139 351 D HN -0.110 nan 8.370 nan 0.000 0.466 352 D N -0.922 119.607 120.400 0.216 0.000 2.213 352 D HA -0.085 4.555 4.640 0.001 0.000 0.205 352 D C -0.626 175.931 176.300 0.429 0.000 0.961 352 D CA 0.666 54.848 54.000 0.304 0.000 0.853 352 D CB 0.257 41.185 40.800 0.214 0.000 0.967 352 D HN 0.329 nan 8.370 nan 0.000 0.496 353 Y N -0.200 120.220 120.300 0.200 0.000 2.361 353 Y HA 0.452 5.003 4.550 0.001 0.000 0.328 353 Y C -1.678 174.297 175.900 0.125 0.000 1.044 353 Y CA -0.959 57.223 58.100 0.137 0.000 1.085 353 Y CB 1.633 40.143 38.460 0.083 0.000 1.194 353 Y HN -0.329 nan 8.280 nan 0.000 0.438 354 V N 6.041 125.856 119.914 -0.166 0.000 2.443 354 V HA 0.322 4.442 4.120 0.001 0.000 0.293 354 V C -0.490 175.493 176.094 -0.185 0.000 1.021 354 V CA -0.997 61.269 62.300 -0.057 0.000 0.848 354 V CB 1.473 33.328 31.823 0.053 0.000 0.998 354 V HN 0.716 nan 8.190 nan 0.000 0.424 355 E N 2.859 123.024 120.200 -0.059 0.000 2.366 355 E HA 0.180 4.530 4.350 0.001 0.000 0.266 355 E C 0.009 176.593 176.600 -0.026 0.000 1.051 355 E CA -0.576 55.801 56.400 -0.040 0.000 0.884 355 E CB 1.366 31.107 29.700 0.068 0.000 1.006 355 E HN 0.539 nan 8.360 nan 0.000 0.417 356 K N 2.061 122.448 120.400 -0.022 0.000 2.569 356 K HA -0.157 4.164 4.320 0.001 0.000 0.280 356 K C -0.676 175.900 176.600 -0.039 0.000 0.984 356 K CA 0.823 57.095 56.287 -0.025 0.000 1.064 356 K CB 0.275 32.763 32.500 -0.019 0.000 0.866 356 K HN 0.376 nan 8.250 nan 0.000 0.492 357 D N 3.659 124.018 120.400 -0.067 0.000 2.362 357 D HA 0.141 4.782 4.640 0.001 0.000 0.232 357 D C 0.189 176.413 176.300 -0.127 0.000 1.329 357 D CA -0.479 53.476 54.000 -0.075 0.000 0.944 357 D CB 0.584 41.359 40.800 -0.042 0.000 1.471 357 D HN 0.482 nan 8.370 nan 0.000 0.533 358 R N 0.854 121.246 120.500 -0.180 0.000 2.189 358 R HA -0.048 4.292 4.340 0.001 0.000 0.223 358 R C 1.780 177.967 176.300 -0.189 0.000 1.092 358 R CA 1.094 57.028 56.100 -0.277 0.000 0.989 358 R CB -0.440 29.675 30.300 -0.309 0.000 0.876 358 R HN 0.499 nan 8.270 nan 0.000 0.457 359 S N 0.128 115.756 115.700 -0.119 0.000 2.515 359 S HA -0.025 4.445 4.470 0.001 0.000 0.231 359 S C 1.506 176.065 174.600 -0.067 0.000 0.987 359 S CA 0.535 58.687 58.200 -0.081 0.000 0.936 359 S CB 0.034 63.198 63.200 -0.059 0.000 0.766 359 S HN 0.251 nan 8.310 nan 0.000 0.528 360 R N 0.153 120.610 120.500 -0.073 0.000 2.543 360 R HA 0.313 4.653 4.340 0.001 0.000 0.323 360 R C 1.101 177.376 176.300 -0.040 0.000 1.002 360 R CA 0.301 56.369 56.100 -0.053 0.000 1.106 360 R CB 0.400 30.672 30.300 -0.047 0.000 1.280 360 R HN 0.505 nan 8.270 nan 0.000 0.549 361 G N 1.904 110.656 108.800 -0.081 0.000 2.160 361 G HA2 -0.271 3.689 3.960 0.001 0.000 0.251 361 G HA3 -0.271 3.689 3.960 0.001 0.000 0.251 361 G C 0.093 175.006 174.900 0.023 0.000 1.008 361 G CA -0.069 44.996 45.100 -0.058 0.000 0.724 361 G HN 0.281 nan 8.290 nan 0.000 0.514 362 I N 0.568 121.111 120.570 -0.044 0.000 2.287 362 I HA 0.329 4.500 4.170 0.001 0.000 0.290 362 I C 1.262 177.335 176.117 -0.073 0.000 1.069 362 I CA -0.947 60.367 61.300 0.024 0.000 1.237 362 I CB 0.506 38.519 38.000 0.020 0.000 1.418 362 I HN 0.067 nan 8.210 nan 0.000 0.481 363 Y N 5.197 125.379 120.300 -0.197 0.000 2.420 363 Y HA 0.153 4.703 4.550 0.001 0.000 0.292 363 Y C 0.295 175.859 175.900 -0.561 0.000 1.119 363 Y CA 0.610 58.458 58.100 -0.420 0.000 1.229 363 Y CB 0.026 38.095 38.460 -0.652 0.000 1.026 363 Y HN 0.303 nan 8.280 nan 0.000 0.554 364 F N -1.694 118.349 119.950 0.155 0.000 2.576 364 F HA 0.382 4.909 4.527 0.001 0.000 0.313 364 F C 0.240 176.018 175.800 -0.038 0.000 1.078 364 F CA -1.793 56.245 58.000 0.062 0.000 0.921 364 F CB 0.979 40.007 39.000 0.046 0.000 1.232 364 F HN -0.498 nan 8.300 nan 0.000 0.459 365 T N 1.775 116.398 114.554 0.116 0.000 2.888 365 T HA 0.218 4.569 4.350 0.001 0.000 0.301 365 T C -0.408 174.177 174.700 -0.192 0.000 1.001 365 T CA 0.020 62.062 62.100 -0.095 0.000 1.147 365 T CB 0.501 69.294 68.868 -0.125 0.000 0.931 365 T HN 0.407 nan 8.240 nan 0.000 0.541 366 Q N 2.789 122.386 119.800 -0.339 0.000 2.341 366 Q HA 0.323 4.663 4.340 0.001 0.000 0.268 366 Q C -1.418 174.243 176.000 -0.566 0.000 1.013 366 Q CA -0.657 54.878 55.803 -0.447 0.000 0.798 366 Q CB 1.173 29.663 28.738 -0.414 0.000 1.253 366 Q HN 0.494 nan 8.270 nan 0.000 0.457 367 D N 3.885 124.006 120.400 -0.465 0.000 2.349 367 D HA 0.254 4.895 4.640 0.001 0.000 0.232 367 D C -1.061 175.126 176.300 -0.189 0.000 1.071 367 D CA -0.215 53.681 54.000 -0.175 0.000 0.832 367 D CB 0.413 41.246 40.800 0.054 0.000 1.086 367 D HN 0.468 nan 8.370 nan 0.000 0.504 371 M N 3.846 123.520 119.600 0.124 0.000 2.252 371 M HA 0.188 4.668 4.480 0.001 0.000 0.348 371 M C -2.573 173.703 176.300 -0.040 0.000 1.334 371 M CA -0.863 54.469 55.300 0.053 0.000 1.071 371 M CB 0.287 32.944 32.600 0.096 0.000 1.763 371 M HN -0.132 nan 8.290 nan 0.000 0.452 372 P HA 0.123 nan 4.420 nan 0.000 0.267 372 P C -0.473 176.731 177.300 -0.160 0.000 1.200 372 P CA -0.139 62.917 63.100 -0.075 0.000 0.772 372 P CB 0.350 32.018 31.700 -0.053 0.000 0.855 373 G N 0.927 109.651 108.800 -0.127 0.000 2.476 373 G HA2 0.433 4.393 3.960 0.001 0.000 0.269 373 G HA3 0.433 4.393 3.960 0.001 0.000 0.269 373 G C -0.779 174.041 174.900 -0.132 0.000 1.195 373 G CA -0.398 44.601 45.100 -0.168 0.000 0.843 373 G HN 0.359 nan 8.290 nan 0.000 0.545 374 V N 2.862 122.681 119.914 -0.158 0.000 2.427 374 V HA 0.312 4.432 4.120 0.001 0.000 0.286 374 V C 0.506 176.566 176.094 -0.058 0.000 1.034 374 V CA -0.654 61.580 62.300 -0.111 0.000 0.893 374 V CB 1.568 33.292 31.823 -0.166 0.000 0.982 374 V HN 0.836 nan 8.190 nan 0.000 0.452 375 M N 8.712 128.295 119.600 -0.027 0.000 2.227 375 M HA 0.296 4.776 4.480 0.001 0.000 0.349 375 M C -2.286 173.951 176.300 -0.105 0.000 1.443 375 M CA -1.383 53.877 55.300 -0.068 0.000 1.110 375 M CB 1.121 33.639 32.600 -0.137 0.000 1.773 375 M HN 0.383 nan 8.290 nan 0.000 0.463 376 P HA 0.109 nan 4.420 nan 0.000 0.271 376 P C -1.269 175.880 177.300 -0.251 0.000 1.216 376 P CA -0.235 62.823 63.100 -0.070 0.000 0.776 376 P CB 0.748 32.494 31.700 0.077 0.000 0.881 377 V N 2.804 122.541 119.914 -0.295 0.000 2.378 377 V HA 0.484 4.605 4.120 0.001 0.000 0.288 377 V C 0.441 176.235 176.094 -0.500 0.000 1.016 377 V CA -0.845 61.187 62.300 -0.446 0.000 0.840 377 V CB 1.210 32.718 31.823 -0.524 0.000 0.994 377 V HN 0.680 nan 8.190 nan 0.000 0.431 378 A N 3.848 126.317 122.820 -0.584 0.000 2.269 378 A HA 0.797 5.118 4.320 0.001 0.000 0.302 378 A C 0.093 177.425 177.584 -0.419 0.000 1.266 378 A CA -0.167 51.560 52.037 -0.516 0.000 0.894 378 A CB 0.881 19.450 19.000 -0.719 0.000 1.147 378 A HN 0.811 nan 8.150 nan 0.000 0.537 379 S N 1.564 117.088 115.700 -0.294 0.000 2.533 379 S HA 0.744 5.214 4.470 0.001 0.000 0.271 379 S C -0.503 174.002 174.600 -0.158 0.000 1.143 379 S CA 0.371 58.432 58.200 -0.232 0.000 0.891 379 S CB 1.312 64.452 63.200 -0.100 0.000 1.105 379 S HN 2.556 nan 8.310 nan 0.000 0.468 380 G N 1.815 110.504 108.800 -0.185 0.000 3.152 380 G HA2 0.444 4.404 3.960 0.001 0.000 0.666 380 G HA3 0.444 4.404 3.960 0.001 0.000 0.666 380 G C 0.805 175.547 174.900 -0.263 0.000 1.205 380 G CA 0.258 45.258 45.100 -0.167 0.000 1.178 380 G HN 2.103 nan 8.290 nan 0.000 0.510 381 G N 0.261 108.927 108.800 -0.223 0.000 2.198 381 G HA2 -0.005 3.955 3.960 0.001 0.000 0.260 381 G HA3 -0.005 3.955 3.960 0.001 0.000 0.260 381 G C 0.579 175.446 174.900 -0.055 0.000 1.025 381 G CA 0.985 45.935 45.100 -0.250 0.000 0.769 381 G HN 2.302 nan 8.290 nan 0.000 0.507 382 I N -1.993 118.537 120.570 -0.067 0.000 2.525 382 I HA 0.956 5.127 4.170 0.001 0.000 0.301 382 I C 0.192 176.519 176.117 0.350 0.000 0.992 382 I CA -1.348 60.004 61.300 0.086 0.000 1.162 382 I CB 1.618 39.502 38.000 -0.194 0.000 1.332 382 I HN 0.344 nan 8.210 nan 0.000 0.458 383 H N 1.745 121.163 119.070 0.580 0.000 2.947 383 H HA 0.469 5.026 4.556 0.001 0.000 0.290 383 H C 0.644 176.088 175.328 0.192 0.000 1.430 383 H CA -0.432 55.736 56.048 0.199 0.000 1.189 383 H CB 0.531 30.126 29.762 -0.279 0.000 1.875 383 H HN 0.344 nan 8.280 nan 0.000 0.568 384 V N -2.859 117.195 119.914 0.232 0.000 2.380 384 V HA -0.248 3.873 4.120 0.001 0.000 0.251 384 V C 1.400 177.486 176.094 -0.014 0.000 1.063 384 V CA 1.856 64.147 62.300 -0.014 0.000 1.055 384 V CB -1.276 30.462 31.823 -0.143 0.000 0.657 384 V HN 0.782 nan 8.190 nan 0.000 0.455 385 W N -0.216 121.205 121.300 0.202 0.000 2.465 385 W HA 0.003 4.663 4.660 0.001 0.000 0.268 385 W C 2.599 179.089 176.519 -0.048 0.000 1.242 385 W CA 1.178 58.558 57.345 0.059 0.000 1.248 385 W CB -0.454 29.072 29.460 0.110 0.000 1.118 385 W HN 0.361 nan 8.180 nan 0.000 0.587 386 H N -0.891 118.293 119.070 0.191 0.000 2.548 386 H HA 0.009 4.566 4.556 0.001 0.000 0.268 386 H C 1.872 177.292 175.328 0.153 0.000 0.975 386 H CA 0.986 57.105 56.048 0.119 0.000 1.195 386 H CB -0.400 29.377 29.762 0.024 0.000 1.397 386 H HN 0.188 nan 8.280 nan 0.000 0.572 387 M N 1.478 121.227 119.600 0.248 0.000 2.080 387 M HA -0.056 4.424 4.480 0.001 0.000 0.260 387 M C -0.952 175.445 176.300 0.162 0.000 1.068 387 M CA 1.513 56.933 55.300 0.199 0.000 1.109 387 M CB -0.836 31.821 32.600 0.094 0.000 1.342 387 M HN 0.041 nan 8.290 nan 0.000 0.405 388 P HA -0.105 nan 4.420 nan 0.000 0.215 388 P C 1.163 178.538 177.300 0.124 0.000 1.157 388 P CA 2.269 65.439 63.100 0.117 0.000 0.868 388 P CB -0.362 31.408 31.700 0.116 0.000 0.788 389 A N -0.695 122.214 122.820 0.148 0.000 1.902 389 A HA -0.179 4.142 4.320 0.001 0.000 0.217 389 A C 2.248 179.911 177.584 0.133 0.000 1.181 389 A CA 1.538 53.650 52.037 0.126 0.000 0.623 389 A CB -1.694 17.391 19.000 0.143 0.000 0.818 389 A HN 0.104 nan 8.150 nan 0.000 0.443 390 L N -0.619 120.720 121.223 0.194 0.000 2.017 390 L HA -0.166 4.174 4.340 0.001 0.000 0.208 390 L C 2.517 179.563 176.870 0.293 0.000 1.073 390 L CA 1.211 56.224 54.840 0.289 0.000 0.745 390 L CB -0.613 41.597 42.059 0.251 0.000 0.894 390 L HN 0.245 nan 8.230 nan 0.000 0.432 391 V N -0.406 119.624 119.914 0.192 0.000 2.407 391 V HA -0.244 3.876 4.120 0.001 0.000 0.248 391 V C 2.562 178.723 176.094 0.112 0.000 1.055 391 V CA 1.704 64.094 62.300 0.150 0.000 1.049 391 V CB -0.506 31.381 31.823 0.107 0.000 0.662 391 V HN 0.483 nan 8.190 nan 0.000 0.455 392 E N 0.302 120.552 120.200 0.083 0.000 2.072 392 E HA -0.167 4.184 4.350 0.001 0.000 0.191 392 E C 2.171 178.758 176.600 -0.020 0.000 0.985 392 E CA 1.397 57.818 56.400 0.034 0.000 0.801 392 E CB -0.060 29.657 29.700 0.029 0.000 0.750 392 E HN 0.611 nan 8.360 nan 0.000 0.452 393 I N -0.384 120.147 120.570 -0.066 0.000 2.202 393 I HA -0.226 3.944 4.170 0.001 0.000 0.242 393 I C 1.873 177.758 176.117 -0.387 0.000 1.091 393 I CA 1.082 62.202 61.300 -0.300 0.000 1.368 393 I CB -0.168 37.517 38.000 -0.525 0.000 1.058 393 I HN 0.028 nan 8.210 nan 0.000 0.410 394 F N 0.172 120.119 119.950 -0.004 0.000 2.622 394 F HA 0.350 4.877 4.527 0.001 0.000 0.288 394 F C 1.651 177.453 175.800 0.003 0.000 1.120 394 F CA 0.531 58.527 58.000 -0.007 0.000 1.423 394 F CB -0.541 38.451 39.000 -0.012 0.000 1.127 394 F HN 0.129 nan 8.300 nan 0.000 0.588 395 G N 0.858 109.758 108.800 0.166 0.000 2.645 395 G HA2 -0.312 3.648 3.960 0.001 0.000 0.246 395 G HA3 -0.312 3.648 3.960 0.001 0.000 0.246 395 G C 0.301 175.273 174.900 0.120 0.000 1.322 395 G CA 0.279 45.448 45.100 0.114 0.000 0.898 395 G HN 0.179 nan 8.290 nan 0.000 0.573 396 D N 0.550 121.002 120.400 0.087 0.000 2.224 396 D HA 0.081 4.721 4.640 0.001 0.000 0.205 396 D C 0.910 177.249 176.300 0.065 0.000 0.965 396 D CA 1.143 55.187 54.000 0.074 0.000 0.852 396 D CB -0.079 40.762 40.800 0.069 0.000 0.947 396 D HN 0.357 nan 8.370 nan 0.000 0.494 397 D N 0.755 121.198 120.400 0.072 0.000 2.619 397 D HA 0.479 5.119 4.640 0.001 0.000 0.224 397 D C -0.395 175.923 176.300 0.030 0.000 1.133 397 D CA 0.100 54.131 54.000 0.051 0.000 1.017 397 D CB 0.188 41.022 40.800 0.057 0.000 1.077 397 D HN 0.012 nan 8.370 nan 0.000 0.503 398 A N 0.208 123.016 122.820 -0.019 0.000 2.608 398 A HA 0.497 4.817 4.320 0.001 0.000 0.292 398 A C -1.155 176.336 177.584 -0.156 0.000 1.066 398 A CA -0.754 51.208 52.037 -0.125 0.000 0.676 398 A CB 1.421 20.317 19.000 -0.173 0.000 1.277 398 A HN 0.374 nan 8.150 nan 0.000 0.413 399 C N 2.077 121.230 119.300 -0.246 0.000 2.303 399 C HA 0.766 5.226 4.460 0.001 0.000 0.326 399 C C -0.644 174.204 174.990 -0.237 0.000 1.285 399 C CA -0.538 58.376 59.018 -0.173 0.000 1.675 399 C CB -1.057 26.576 27.740 -0.179 0.000 2.289 399 C HN 0.644 nan 8.230 nan 0.000 0.512 400 L N 6.569 127.710 121.223 -0.137 0.000 2.287 400 L HA 0.509 4.849 4.340 0.001 0.000 0.287 400 L C -0.148 176.588 176.870 -0.223 0.000 1.022 400 L CA -0.105 54.602 54.840 -0.221 0.000 0.814 400 L CB 1.101 43.141 42.059 -0.031 0.000 1.217 400 L HN 0.635 nan 8.230 nan 0.000 0.420 401 Q N 3.584 123.105 119.800 -0.465 0.000 2.331 401 Q HA 0.526 4.867 4.340 0.001 0.000 0.267 401 Q C -1.487 174.175 176.000 -0.563 0.000 1.006 401 Q CA -0.436 55.175 55.803 -0.320 0.000 0.818 401 Q CB 2.480 31.114 28.738 -0.173 0.000 1.276 401 Q HN 0.427 nan 8.270 nan 0.000 0.450 402 F N 1.024 120.953 119.950 -0.035 0.000 2.443 402 F HA 0.348 4.876 4.527 0.001 0.000 0.369 402 F C 0.907 176.691 175.800 -0.027 0.000 1.090 402 F CA -0.677 57.300 58.000 -0.039 0.000 1.129 402 F CB 1.226 40.205 39.000 -0.035 0.000 1.367 402 F HN 0.745 nan 8.300 nan 0.000 0.465 403 G N 1.532 110.378 108.800 0.077 0.000 2.658 403 G HA2 0.040 4.000 3.960 0.001 0.000 0.217 403 G HA3 0.040 4.000 3.960 0.001 0.000 0.217 403 G C 1.792 176.744 174.900 0.087 0.000 1.319 403 G CA 0.601 45.740 45.100 0.066 0.000 0.885 403 G HN 0.728 nan 8.290 nan 0.000 0.553 404 G N 0.710 109.553 108.800 0.072 0.000 2.469 404 G HA2 -0.002 3.958 3.960 0.001 0.000 0.220 404 G HA3 -0.002 3.958 3.960 0.001 0.000 0.220 404 G C 1.688 176.634 174.900 0.076 0.000 1.136 404 G CA 1.429 46.588 45.100 0.097 0.000 0.759 404 G HN 0.742 nan 8.290 nan 0.000 0.562 405 G N -0.928 107.859 108.800 -0.020 0.000 2.625 405 G HA2 0.137 4.097 3.960 0.001 0.000 0.214 405 G HA3 0.137 4.097 3.960 0.001 0.000 0.214 405 G C 1.435 176.397 174.900 0.103 0.000 1.132 405 G CA 1.608 46.596 45.100 -0.186 0.000 0.782 405 G HN 0.433 nan 8.290 nan 0.000 0.538 406 T N 0.060 114.729 114.554 0.191 0.000 3.182 406 T HA 0.100 4.450 4.350 0.001 0.000 0.244 406 T C 1.919 176.744 174.700 0.209 0.000 0.981 406 T CA -0.152 62.058 62.100 0.183 0.000 1.182 406 T CB -0.035 68.897 68.868 0.106 0.000 1.043 406 T HN 0.050 nan 8.240 nan 0.000 0.424 407 L N 1.619 122.942 121.223 0.166 0.000 2.622 407 L HA 0.271 4.611 4.340 0.001 0.000 0.233 407 L C 2.154 179.146 176.870 0.203 0.000 1.156 407 L CA 0.768 55.694 54.840 0.143 0.000 0.866 407 L CB -0.197 41.912 42.059 0.083 0.000 0.980 407 L HN 0.366 nan 8.230 nan 0.000 0.448 408 G N -3.088 105.908 108.800 0.327 0.000 3.126 408 G HA2 -0.059 3.902 3.960 0.001 0.000 0.224 408 G HA3 -0.059 3.902 3.960 0.001 0.000 0.224 408 G C 0.490 175.607 174.900 0.361 0.000 1.142 408 G CA -0.302 45.040 45.100 0.404 0.000 0.759 408 G HN 0.267 nan 8.290 nan 0.000 0.550 409 H N 2.038 121.260 119.070 0.252 0.000 2.848 409 H HA 0.084 4.640 4.556 0.001 0.000 0.341 409 H C -1.090 174.198 175.328 -0.067 0.000 1.060 409 H CA -1.060 54.986 56.048 -0.004 0.000 1.444 409 H CB 2.034 31.815 29.762 0.032 0.000 1.446 409 H HN 0.007 nan 8.280 nan 0.000 0.583 410 P HA -0.138 nan 4.420 nan 0.000 0.221 410 P C 0.665 178.181 177.300 0.360 0.000 1.145 410 P CA 1.107 64.178 63.100 -0.048 0.000 0.795 410 P CB 0.089 31.661 31.700 -0.214 0.000 0.775 411 W N 0.152 121.643 121.300 0.318 0.000 3.220 411 W HA 0.506 5.167 4.660 0.001 0.000 0.328 411 W C 1.107 177.675 176.519 0.082 0.000 1.205 411 W CA 0.425 57.874 57.345 0.172 0.000 1.773 411 W CB -0.604 28.949 29.460 0.155 0.000 1.086 411 W HN 0.050 nan 8.180 nan 0.000 0.622 412 G N 0.990 109.968 108.800 0.297 0.000 2.549 412 G HA2 -0.283 3.677 3.960 0.001 0.000 0.404 412 G HA3 -0.283 3.677 3.960 0.001 0.000 0.404 412 G C 0.636 175.567 174.900 0.053 0.000 1.292 412 G CA -0.168 45.015 45.100 0.139 0.000 0.935 412 G HN -0.033 nan 8.290 nan 0.000 0.512 413 N N 0.007 118.714 118.700 0.011 0.000 2.142 413 N HA 0.044 4.785 4.740 0.001 0.000 0.186 413 N C 2.696 178.152 175.510 -0.090 0.000 1.023 413 N CA 2.442 55.474 53.050 -0.030 0.000 0.852 413 N CB -0.694 37.769 38.487 -0.041 0.000 0.998 413 N HN 1.066 nan 8.380 nan 0.000 0.424 414 A N 1.573 124.329 122.820 -0.106 0.000 1.877 414 A HA -0.038 4.283 4.320 0.001 0.000 0.216 414 A C -0.212 177.287 177.584 -0.143 0.000 1.186 414 A CA 1.335 53.292 52.037 -0.132 0.000 0.620 414 A CB -1.517 17.401 19.000 -0.138 0.000 0.822 414 A HN 0.222 nan 8.150 nan 0.000 0.443 415 P HA -0.059 nan 4.420 nan 0.000 0.218 415 P C 1.689 178.634 177.300 -0.591 0.000 1.149 415 P CA 1.603 64.538 63.100 -0.274 0.000 0.817 415 P CB -0.330 31.292 31.700 -0.129 0.000 0.785 416 G N 0.253 108.701 108.800 -0.587 0.000 2.418 416 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 416 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 416 G C 1.654 176.457 174.900 -0.162 0.000 1.158 416 G CA 0.927 45.818 45.100 -0.350 0.000 0.771 416 G HN 0.315 nan 8.290 nan 0.000 0.545 417 A N 1.144 123.880 122.820 -0.140 0.000 1.898 417 A HA 0.309 4.630 4.320 0.001 0.000 0.216 417 A C 2.809 180.322 177.584 -0.118 0.000 1.181 417 A CA 2.174 54.147 52.037 -0.107 0.000 0.620 417 A CB -0.764 18.180 19.000 -0.093 0.000 0.819 417 A HN 0.764 nan 8.150 nan 0.000 0.442 418 A N -0.120 122.623 122.820 -0.129 0.000 1.933 418 A HA 0.175 4.495 4.320 0.001 0.000 0.218 418 A C 2.487 180.014 177.584 -0.096 0.000 1.175 418 A CA 2.009 53.987 52.037 -0.097 0.000 0.628 418 A CB -0.966 17.983 19.000 -0.086 0.000 0.814 418 A HN 1.015 nan 8.150 nan 0.000 0.444 419 A N 0.475 123.215 122.820 -0.134 0.000 1.877 419 A HA -0.242 4.079 4.320 0.001 0.000 0.216 419 A C 1.896 179.397 177.584 -0.137 0.000 1.186 419 A CA 1.878 53.851 52.037 -0.107 0.000 0.620 419 A CB -0.903 18.067 19.000 -0.051 0.000 0.822 419 A HN 0.701 nan 8.150 nan 0.000 0.443 420 N N -1.179 117.401 118.700 -0.200 0.000 2.120 420 N HA -0.175 4.565 4.740 0.001 0.000 0.188 420 N C 1.972 177.357 175.510 -0.208 0.000 1.024 420 N CA 1.397 54.241 53.050 -0.342 0.000 0.852 420 N CB -0.134 38.042 38.487 -0.518 0.000 1.003 420 N HN 0.431 nan 8.380 nan 0.000 0.424 421 R N 1.124 121.551 120.500 -0.122 0.000 2.066 421 R HA 0.011 4.351 4.340 0.001 0.000 0.232 421 R C 1.785 178.066 176.300 -0.032 0.000 1.131 421 R CA 1.007 57.070 56.100 -0.062 0.000 0.955 421 R CB -0.762 29.511 30.300 -0.046 0.000 0.851 421 R HN 0.005 nan 8.270 nan 0.000 0.432 422 V N 1.013 120.920 119.914 -0.013 0.000 2.287 422 V HA -0.248 3.872 4.120 0.001 0.000 0.248 422 V C 2.371 178.466 176.094 0.002 0.000 1.053 422 V CA 2.057 64.384 62.300 0.045 0.000 1.027 422 V CB -1.043 30.855 31.823 0.126 0.000 0.646 422 V HN 0.553 nan 8.190 nan 0.000 0.447 423 A N -0.162 122.628 122.820 -0.050 0.000 1.883 423 A HA -0.242 4.079 4.320 0.001 0.000 0.217 423 A C 2.188 179.747 177.584 -0.041 0.000 1.186 423 A CA 2.327 54.321 52.037 -0.072 0.000 0.624 423 A CB -0.689 18.230 19.000 -0.135 0.000 0.822 423 A HN 0.472 nan 8.150 nan 0.000 0.444 424 L N 0.089 121.289 121.223 -0.038 0.000 1.989 424 L HA -0.187 4.153 4.340 0.001 0.000 0.211 424 L C 2.219 179.091 176.870 0.004 0.000 1.071 424 L CA 2.624 57.465 54.840 0.002 0.000 0.749 424 L CB -0.741 41.326 42.059 0.014 0.000 0.890 424 L HN 0.538 nan 8.230 nan 0.000 0.431 425 E N -0.421 119.775 120.200 -0.007 0.000 2.110 425 E HA -0.209 4.141 4.350 0.001 0.000 0.193 425 E C 2.151 178.735 176.600 -0.027 0.000 0.988 425 E CA 1.043 57.436 56.400 -0.012 0.000 0.804 425 E CB -0.308 29.385 29.700 -0.013 0.000 0.745 425 E HN 0.686 nan 8.360 nan 0.000 0.458 426 A N 0.953 123.753 122.820 -0.033 0.000 1.877 426 A HA -0.211 4.109 4.320 0.001 0.000 0.216 426 A C 2.470 180.036 177.584 -0.029 0.000 1.186 426 A CA 1.333 53.340 52.037 -0.050 0.000 0.620 426 A CB -0.929 18.043 19.000 -0.047 0.000 0.822 426 A HN 0.359 nan 8.150 nan 0.000 0.443 427 C N -1.096 118.198 119.300 -0.009 0.000 2.429 427 C HA -0.082 4.378 4.460 0.001 0.000 0.277 427 C C 3.065 178.063 174.990 0.014 0.000 1.262 427 C CA 1.567 60.592 59.018 0.011 0.000 1.733 427 C CB -1.529 26.229 27.740 0.031 0.000 2.010 427 C HN 0.657 nan 8.230 nan 0.000 0.483 428 T N 0.016 114.578 114.554 0.013 0.000 2.746 428 T HA -0.252 4.098 4.350 0.001 0.000 0.267 428 T C 1.864 176.566 174.700 0.004 0.000 1.039 428 T CA 1.676 63.786 62.100 0.016 0.000 1.142 428 T CB -0.384 68.496 68.868 0.019 0.000 0.866 428 T HN 0.661 nan 8.240 nan 0.000 0.444 429 Q N 0.563 120.355 119.800 -0.012 0.000 2.050 429 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 429 Q C 2.542 178.530 176.000 -0.020 0.000 0.980 429 Q CA 1.519 57.307 55.803 -0.024 0.000 0.840 429 Q CB -0.308 28.401 28.738 -0.050 0.000 0.898 429 Q HN 0.537 nan 8.270 nan 0.000 0.424 430 A N 1.438 124.247 122.820 -0.018 0.000 1.883 430 A HA -0.249 4.072 4.320 0.001 0.000 0.217 430 A C 2.146 179.730 177.584 0.000 0.000 1.186 430 A CA 1.665 53.696 52.037 -0.011 0.000 0.624 430 A CB -0.797 18.200 19.000 -0.005 0.000 0.822 430 A HN 0.439 nan 8.150 nan 0.000 0.444 431 R N 0.068 120.573 120.500 0.008 0.000 2.080 431 R HA -0.186 4.155 4.340 0.001 0.000 0.236 431 R C 1.943 178.249 176.300 0.009 0.000 1.137 431 R CA 2.032 58.140 56.100 0.013 0.000 0.943 431 R CB -0.616 29.697 30.300 0.022 0.000 0.846 431 R HN 0.745 nan 8.270 nan 0.000 0.431 432 N N 0.031 118.734 118.700 0.006 0.000 2.205 432 N HA -0.172 4.569 4.740 0.001 0.000 0.186 432 N C 1.100 176.610 175.510 -0.001 0.000 1.015 432 N CA 1.188 54.240 53.050 0.004 0.000 0.862 432 N CB -0.030 38.458 38.487 0.002 0.000 0.986 432 N HN 0.449 nan 8.380 nan 0.000 0.429 433 E N -0.434 119.764 120.200 -0.005 0.000 2.502 433 E HA 0.045 4.395 4.350 0.001 0.000 0.194 433 E C 0.907 177.505 176.600 -0.003 0.000 1.062 433 E CA 0.100 56.495 56.400 -0.007 0.000 0.867 433 E CB 0.355 30.046 29.700 -0.014 0.000 0.888 433 E HN 0.458 nan 8.360 nan 0.000 0.510 434 G N 1.730 110.530 108.800 0.001 0.000 2.163 434 G HA2 -0.234 3.726 3.960 0.001 0.000 0.213 434 G HA3 -0.234 3.726 3.960 0.001 0.000 0.213 434 G C 0.115 175.018 174.900 0.005 0.000 0.991 434 G CA -0.482 44.620 45.100 0.003 0.000 0.653 434 G HN 0.057 nan 8.290 nan 0.000 0.518 435 R N 0.529 121.033 120.500 0.006 0.000 2.490 435 R HA 0.360 4.700 4.340 0.001 0.000 0.280 435 R C -0.817 175.492 176.300 0.014 0.000 1.077 435 R CA -0.469 55.636 56.100 0.009 0.000 1.065 435 R CB 0.769 31.075 30.300 0.009 0.000 1.003 435 R HN 0.193 nan 8.270 nan 0.000 0.470 436 D N 3.162 123.571 120.400 0.017 0.000 2.380 436 D HA 0.072 4.712 4.640 0.001 0.000 0.230 436 D C 1.032 177.348 176.300 0.027 0.000 1.154 436 D CA -0.177 53.834 54.000 0.019 0.000 0.859 436 D CB 0.746 41.556 40.800 0.017 0.000 1.045 436 D HN 0.414 nan 8.370 nan 0.000 0.495 437 L N 2.996 124.238 121.223 0.030 0.000 2.275 437 L HA -0.086 4.255 4.340 0.001 0.000 0.215 437 L C 2.284 179.183 176.870 0.048 0.000 1.119 437 L CA 0.900 55.765 54.840 0.042 0.000 0.790 437 L CB -0.228 41.860 42.059 0.047 0.000 0.919 437 L HN 0.450 nan 8.230 nan 0.000 0.443 438 A N -0.135 122.707 122.820 0.037 0.000 1.969 438 A HA -0.156 4.164 4.320 0.001 0.000 0.218 438 A C 2.323 179.929 177.584 0.038 0.000 1.169 438 A CA 1.446 53.504 52.037 0.035 0.000 0.635 438 A CB -0.204 18.808 19.000 0.021 0.000 0.810 438 A HN 0.243 nan 8.150 nan 0.000 0.445 439 R N -0.848 119.672 120.500 0.034 0.000 2.250 439 R HA 0.206 4.546 4.340 0.001 0.000 0.194 439 R C 1.130 177.454 176.300 0.041 0.000 0.927 439 R CA 0.999 57.119 56.100 0.033 0.000 1.052 439 R CB 0.150 30.464 30.300 0.024 0.000 1.055 439 R HN 0.614 nan 8.270 nan 0.000 0.537 440 E N -1.089 119.137 120.200 0.043 0.000 2.526 440 E HA 0.180 4.531 4.350 0.001 0.000 0.208 440 E C 1.309 177.946 176.600 0.062 0.000 0.997 440 E CA 0.284 56.712 56.400 0.046 0.000 0.961 440 E CB 0.860 30.580 29.700 0.034 0.000 1.030 440 E HN 0.332 nan 8.360 nan 0.000 0.483 441 G N 1.641 110.485 108.800 0.073 0.000 2.476 441 G HA2 -0.308 3.652 3.960 0.001 0.000 0.218 441 G HA3 -0.308 3.652 3.960 0.001 0.000 0.218 441 G C 1.515 176.491 174.900 0.127 0.000 1.164 441 G CA 0.974 46.130 45.100 0.093 0.000 0.768 441 G HN 0.389 nan 8.290 nan 0.000 0.560 442 G N 0.686 109.581 108.800 0.158 0.000 2.440 442 G HA2 -0.209 3.751 3.960 0.001 0.000 0.218 442 G HA3 -0.209 3.751 3.960 0.001 0.000 0.218 442 G C 1.495 176.510 174.900 0.191 0.000 1.154 442 G CA 1.392 46.632 45.100 0.234 0.000 0.767 442 G HN 0.351 nan 8.290 nan 0.000 0.552 443 D N 0.196 120.667 120.400 0.119 0.000 2.117 443 D HA -0.090 4.551 4.640 0.001 0.000 0.197 443 D C 2.817 179.156 176.300 0.065 0.000 0.987 443 D CA 0.848 54.901 54.000 0.087 0.000 0.829 443 D CB -0.510 40.326 40.800 0.060 0.000 0.961 443 D HN 0.211 nan 8.370 nan 0.000 0.460 444 V N 1.562 121.508 119.914 0.052 0.000 2.287 444 V HA -0.227 3.893 4.120 0.001 0.000 0.248 444 V C 2.486 178.581 176.094 0.001 0.000 1.053 444 V CA 1.059 63.372 62.300 0.022 0.000 1.027 444 V CB -0.267 31.568 31.823 0.019 0.000 0.646 444 V HN 0.179 nan 8.190 nan 0.000 0.447 445 I N -0.147 120.419 120.570 -0.007 0.000 2.202 445 I HA -0.172 3.998 4.170 0.001 0.000 0.242 445 I C 2.674 178.713 176.117 -0.129 0.000 1.091 445 I CA 1.592 62.815 61.300 -0.128 0.000 1.368 445 I CB -1.188 36.655 38.000 -0.262 0.000 1.058 445 I HN 0.312 nan 8.210 nan 0.000 0.410 446 R N 0.274 120.778 120.500 0.008 0.000 2.091 446 R HA -0.135 4.206 4.340 0.001 0.000 0.238 446 R C 2.467 178.797 176.300 0.050 0.000 1.136 446 R CA 1.744 57.887 56.100 0.072 0.000 0.959 446 R CB -0.285 30.114 30.300 0.164 0.000 0.856 446 R HN 0.288 nan 8.270 nan 0.000 0.437 447 S N 0.529 116.257 115.700 0.045 0.000 2.382 447 S HA -0.146 4.324 4.470 0.001 0.000 0.228 447 S C 2.018 176.664 174.600 0.078 0.000 1.027 447 S CA 1.269 59.500 58.200 0.052 0.000 0.991 447 S CB -0.118 63.098 63.200 0.026 0.000 0.823 447 S HN 0.488 nan 8.310 nan 0.000 0.469 448 A N 0.733 123.582 122.820 0.048 0.000 1.897 448 A HA -0.105 4.215 4.320 0.001 0.000 0.215 448 A C 2.384 180.035 177.584 0.112 0.000 1.181 448 A CA 1.434 53.533 52.037 0.104 0.000 0.620 448 A CB -1.205 17.815 19.000 0.032 0.000 0.821 448 A HN 0.658 nan 8.150 nan 0.000 0.443 449 c N -0.216 118.381 118.600 -0.005 0.000 2.422 449 c HA -0.057 4.513 4.570 0.001 0.000 0.279 449 c C 2.535 176.638 174.090 0.021 0.000 1.305 449 c CA 1.048 57.354 56.329 -0.037 0.000 1.757 449 c CB -1.166 41.286 42.510 -0.098 0.000 1.962 449 c HN 0.572 nan 8.230 nan 0.000 0.499 450 K N -0.624 119.817 120.400 0.069 0.000 2.148 450 K HA -0.169 4.151 4.320 0.001 0.000 0.204 450 K C 1.848 178.521 176.600 0.122 0.000 1.050 450 K CA 1.623 57.961 56.287 0.085 0.000 0.942 450 K CB -0.166 32.391 32.500 0.095 0.000 0.724 450 K HN 0.741 nan 8.250 nan 0.000 0.446 451 W N 1.192 122.484 121.300 -0.014 0.000 2.525 451 W HA 0.073 4.733 4.660 0.001 0.000 0.288 451 W C 0.587 177.103 176.519 -0.004 0.000 1.200 451 W CA 0.468 57.808 57.345 -0.008 0.000 1.349 451 W CB 0.280 29.733 29.460 -0.013 0.000 1.102 451 W HN -0.256 nan 8.180 nan 0.000 0.558 452 S N 0.927 116.529 115.700 -0.164 0.000 2.438 452 S HA 0.302 4.772 4.470 0.001 0.000 0.316 452 S C -1.604 172.879 174.600 -0.196 0.000 1.084 452 S CA -1.553 56.417 58.200 -0.384 0.000 1.107 452 S CB 1.347 64.460 63.200 -0.144 0.000 0.981 452 S HN -0.137 nan 8.310 nan 0.000 0.466 453 P HA -0.025 nan 4.420 nan 0.000 0.217 453 P C 0.891 178.121 177.300 -0.116 0.000 1.150 453 P CA 0.906 64.000 63.100 -0.010 0.000 0.832 453 P CB 0.208 32.003 31.700 0.160 0.000 0.787 454 E N -0.567 119.575 120.200 -0.097 0.000 2.051 454 E HA -0.158 4.192 4.350 0.001 0.000 0.192 454 E C 1.836 178.317 176.600 -0.197 0.000 0.991 454 E CA 0.841 57.108 56.400 -0.221 0.000 0.799 454 E CB -1.251 28.389 29.700 -0.101 0.000 0.748 454 E HN 0.101 nan 8.360 nan 0.000 0.449 455 L N 0.377 121.514 121.223 -0.144 0.000 2.056 455 L HA -0.005 4.335 4.340 0.001 0.000 0.207 455 L C 2.019 178.779 176.870 -0.182 0.000 1.078 455 L CA 1.966 56.728 54.840 -0.130 0.000 0.749 455 L CB -0.926 41.077 42.059 -0.092 0.000 0.901 455 L HN 0.110 nan 8.230 nan 0.000 0.433 456 A N -0.327 122.386 122.820 -0.178 0.000 1.908 456 A HA -0.159 4.161 4.320 0.001 0.000 0.218 456 A C 2.469 179.908 177.584 -0.242 0.000 1.181 456 A CA 1.962 53.904 52.037 -0.159 0.000 0.627 456 A CB -1.192 17.750 19.000 -0.096 0.000 0.818 456 A HN 0.577 nan 8.150 nan 0.000 0.445 457 A N -0.272 122.292 122.820 -0.427 0.000 1.902 457 A HA 0.142 4.462 4.320 0.001 0.000 0.217 457 A C 2.495 179.663 177.584 -0.693 0.000 1.181 457 A CA 2.176 53.814 52.037 -0.666 0.000 0.623 457 A CB -0.951 17.244 19.000 -1.341 0.000 0.818 457 A HN 1.058 nan 8.150 nan 0.000 0.443 458 A N -0.953 121.537 122.820 -0.549 0.000 1.898 458 A HA -0.119 4.202 4.320 0.001 0.000 0.216 458 A C 2.308 179.790 177.584 -0.169 0.000 1.181 458 A CA 1.531 53.337 52.037 -0.384 0.000 0.620 458 A CB -1.298 17.730 19.000 0.046 0.000 0.819 458 A HN 0.601 nan 8.150 nan 0.000 0.442 459 c N -0.705 117.812 118.600 -0.139 0.000 2.398 459 c HA -0.131 4.439 4.570 0.001 0.000 0.276 459 c C 2.704 176.957 174.090 0.271 0.000 1.222 459 c CA 1.311 57.661 56.329 0.034 0.000 1.746 459 c CB -1.092 41.349 42.510 -0.114 0.000 2.039 459 c HN 0.661 nan 8.230 nan 0.000 0.470 460 E N 0.695 120.897 120.200 0.004 0.000 2.051 460 E HA -0.154 4.196 4.350 0.001 0.000 0.192 460 E C 2.231 178.742 176.600 -0.148 0.000 0.991 460 E CA 1.329 57.701 56.400 -0.046 0.000 0.799 460 E CB -0.194 29.436 29.700 -0.116 0.000 0.748 460 E HN 0.481 nan 8.360 nan 0.000 0.449 461 V N -0.055 119.640 119.914 -0.366 0.000 2.343 461 V HA -0.203 3.918 4.120 0.001 0.000 0.247 461 V C 1.621 177.437 176.094 -0.464 0.000 1.051 461 V CA 1.428 63.378 62.300 -0.583 0.000 1.036 461 V CB -0.364 30.789 31.823 -1.117 0.000 0.654 461 V HN 0.381 nan 8.190 nan 0.000 0.451 462 W N -0.353 120.880 121.300 -0.111 0.000 2.991 462 W HA 0.335 4.996 4.660 0.001 0.000 0.391 462 W C 1.855 178.245 176.519 -0.215 0.000 1.054 462 W CA -0.855 56.330 57.345 -0.265 0.000 1.856 462 W CB -0.298 28.793 29.460 -0.615 0.000 1.132 462 W HN 0.271 nan 8.180 nan 0.000 0.601 463 K N 1.228 121.659 120.400 0.052 0.000 2.074 463 K HA -0.192 4.128 4.320 0.001 0.000 0.209 463 K C 1.256 177.645 176.600 -0.352 0.000 1.048 463 K CA 1.560 57.678 56.287 -0.282 0.000 0.926 463 K CB 0.292 32.686 32.500 -0.177 0.000 0.713 463 K HN -0.125 nan 8.250 nan 0.000 0.444 464 E N 0.417 120.510 120.200 -0.178 0.000 2.479 464 E HA 0.028 4.378 4.350 0.001 0.000 0.193 464 E C -0.068 176.466 176.600 -0.110 0.000 1.049 464 E CA 0.116 56.423 56.400 -0.155 0.000 0.870 464 E CB 0.366 29.997 29.700 -0.116 0.000 0.944 464 E HN 0.251 nan 8.360 nan 0.000 0.492 465 I N 1.973 122.508 120.570 -0.058 0.000 2.312 465 I HA 0.202 4.372 4.170 0.001 0.000 0.291 465 I C 0.368 176.501 176.117 0.026 0.000 1.031 465 I CA -0.078 61.203 61.300 -0.031 0.000 1.293 465 I CB 0.234 38.263 38.000 0.048 0.000 1.403 465 I HN -0.281 nan 8.210 nan 0.000 0.484 466 K N 5.650 125.939 120.400 -0.185 0.000 2.443 466 K HA 0.620 4.941 4.320 0.001 0.000 0.251 466 K C -1.440 174.936 176.600 -0.373 0.000 0.972 466 K CA -0.591 55.635 56.287 -0.102 0.000 0.833 466 K CB 2.581 35.056 32.500 -0.043 0.000 1.317 466 K HN 0.170 nan 8.250 nan 0.000 0.441 467 F N 1.577 121.620 119.950 0.155 0.000 2.434 467 F HA 0.301 4.828 4.527 0.001 0.000 0.367 467 F C -0.433 175.430 175.800 0.105 0.000 1.093 467 F CA -0.548 57.556 58.000 0.173 0.000 1.085 467 F CB 1.464 40.600 39.000 0.226 0.000 1.322 467 F HN 0.289 nan 8.300 nan 0.000 0.452 468 E N 3.801 123.990 120.200 -0.017 0.000 2.255 468 E HA 0.547 4.897 4.350 0.001 0.000 0.256 468 E C -1.303 175.084 176.600 -0.356 0.000 0.887 468 E CA -0.469 55.883 56.400 -0.079 0.000 0.782 468 E CB 1.834 31.477 29.700 -0.095 0.000 1.214 468 E HN 0.325 nan 8.360 nan 0.000 0.417 469 F N 0.366 120.364 119.950 0.080 0.000 2.643 469 F HA 0.210 4.737 4.527 0.001 0.000 0.314 469 F C 0.125 175.956 175.800 0.051 0.000 1.096 469 F CA -1.187 56.851 58.000 0.064 0.000 0.953 469 F CB 1.422 40.465 39.000 0.072 0.000 1.345 469 F HN 0.251 nan 8.300 nan 0.000 0.468 470 D N 0.816 121.367 120.400 0.252 0.000 2.458 470 D HA 0.128 4.768 4.640 0.001 0.000 0.243 470 D C -0.487 175.898 176.300 0.142 0.000 1.146 470 D CA 0.544 54.636 54.000 0.153 0.000 0.877 470 D CB 0.779 41.650 40.800 0.119 0.000 1.176 470 D HN 0.412 nan 8.370 nan 0.000 0.461 471 T N 5.651 120.270 114.554 0.107 0.000 2.780 471 T HA 0.138 4.488 4.350 0.001 0.000 0.294 471 T C 1.396 176.143 174.700 0.077 0.000 0.949 471 T CA -0.782 61.373 62.100 0.093 0.000 1.074 471 T CB 0.819 69.739 68.868 0.087 0.000 0.910 471 T HN 0.280 nan 8.240 nan 0.000 0.501 472 I N 1.798 122.409 120.570 0.067 0.000 2.270 472 I HA 0.009 4.180 4.170 0.001 0.000 0.239 472 I C 1.468 177.631 176.117 0.076 0.000 1.080 472 I CA 0.936 62.272 61.300 0.059 0.000 1.383 472 I CB -0.773 37.250 38.000 0.038 0.000 1.097 472 I HN 0.582 nan 8.210 nan 0.000 0.420 473 D N 2.939 123.391 120.400 0.087 0.000 2.600 473 D HA 0.033 4.673 4.640 0.001 0.000 0.226 473 D C 0.096 176.484 176.300 0.147 0.000 1.119 473 D CA 0.182 54.258 54.000 0.127 0.000 1.051 473 D CB -0.267 40.611 40.800 0.130 0.000 1.106 473 D HN 0.104 nan 8.370 nan 0.000 0.491 474 K N 1.568 122.040 120.400 0.119 0.000 2.154 474 K HA 0.294 4.614 4.320 0.001 0.000 0.264 474 K C 0.680 177.348 176.600 0.114 0.000 1.008 474 K CA -0.826 55.523 56.287 0.103 0.000 0.937 474 K CB 1.470 34.014 32.500 0.074 0.000 1.002 474 K HN 0.270 nan 8.250 nan 0.000 0.469 475 L N 0.000 121.278 121.223 0.091 0.000 2.949 475 L HA 0.000 4.340 4.340 0.001 0.000 0.249 475 L CA 0.000 54.886 54.840 0.076 0.000 0.813 475 L CB 0.000 42.079 42.059 0.033 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502