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 1uwa_1_V DATA FIRST_RESID 11 DATA SEQUENCE AGFKAGVKDY RLTYYTPDYV VRDTDILAAF RMTPQPGVPP EECGAAVAAE DATA SEQUENCE SSTGTWTTVW TDGLTSLDRY KGRCYDIEPV PGEDNQYIAY VAYXIDLFEE DATA SEQUENCE GSVTNMFTSI VGNVFGFKAL RALRLEDLRI PPAYVKTFVG XPHGIQVERD DATA SEQUENCE KLNKYGRGLL GCTIKPKLGL SAKNYGRAVY ECLRGGLDFT XDDENVNSQP DATA SEQUENCE FMRWRDRFLF VAEAIYKAQA ETGEVKGHYL NATAGTCEEM MKRAVXAKEL DATA SEQUENCE GVPIIMHDYL TGGFTANTSL AIYCRDNGLF LHIHRAMHAV IDRQRNHGIH DATA SEQUENCE FRVLAKALRM SGGDHLHSGT VVGKLEGERE VTLGFVDLMR DDYVEKDRSR DATA SEQUENCE GIYFTQDWXS MPGVMPVASG GIHVWHMPAL VEIFGDDACL QFGGGTLGHP DATA SEQUENCE WGNAPGAAAN RVALEACTQA RNEGRDLARE GGDVIRSAcK WSPELAAAcE DATA SEQUENCE VWKEIKFEFD TIDKL 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.615 177.584 0.052 0.000 1.274 11 A CA 0.000 52.054 52.037 0.028 0.000 0.836 11 A CB 0.000 19.014 19.000 0.023 0.000 0.831 12 G N 0.119 108.951 108.800 0.053 0.000 2.543 12 G HA2 0.541 4.501 3.960 -0.000 0.000 0.290 12 G HA3 0.541 4.501 3.960 -0.000 0.000 0.290 12 G C -0.204 174.788 174.900 0.153 0.000 1.310 12 G CA -0.631 44.524 45.100 0.091 0.000 1.025 12 G HN 1.208 nan 8.290 nan 0.000 0.502 13 F N 0.782 120.753 119.950 0.035 0.000 2.445 13 F HA 0.493 5.020 4.527 -0.000 0.000 0.359 13 F C 0.247 176.063 175.800 0.027 0.000 1.101 13 F CA -1.026 57.005 58.000 0.052 0.000 1.177 13 F CB 1.018 40.077 39.000 0.097 0.000 1.110 13 F HN 0.078 nan 8.300 nan 0.000 0.522 14 K N 6.329 126.469 120.400 -0.434 0.000 2.449 14 K HA 0.539 4.859 4.320 -0.000 0.000 0.257 14 K C -0.737 175.447 176.600 -0.694 0.000 0.989 14 K CA -0.501 55.457 56.287 -0.547 0.000 0.916 14 K CB 1.209 33.577 32.500 -0.220 0.000 1.136 14 K HN 0.835 nan 8.250 nan 0.000 0.439 15 A N 2.240 124.498 122.820 -0.937 0.000 2.483 15 A HA 0.554 4.874 4.320 -0.000 0.000 0.238 15 A C 0.560 178.013 177.584 -0.217 0.000 1.070 15 A CA 1.008 52.750 52.037 -0.493 0.000 0.770 15 A CB -0.019 18.792 19.000 -0.315 0.000 1.008 15 A HN 0.933 nan 8.150 nan 0.000 0.497 16 G N -0.763 107.961 108.800 -0.126 0.000 2.381 16 G HA2 0.313 4.273 3.960 -0.000 0.000 0.672 16 G HA3 0.313 4.273 3.960 -0.000 0.000 0.672 16 G C -0.894 173.945 174.900 -0.101 0.000 1.324 16 G CA -0.458 44.586 45.100 -0.093 0.000 0.975 16 G HN 1.442 nan 8.290 nan 0.000 0.593 17 V N 1.680 121.562 119.914 -0.052 0.000 2.546 17 V HA 0.642 4.762 4.120 -0.000 0.000 0.284 17 V C 0.732 176.796 176.094 -0.050 0.000 1.050 17 V CA 0.633 62.907 62.300 -0.043 0.000 0.981 17 V CB 1.120 32.987 31.823 0.074 0.000 0.990 17 V HN 1.059 nan 8.190 nan 0.000 0.474 18 K N 1.964 122.313 120.400 -0.084 0.000 2.439 18 K HA 0.614 4.934 4.320 -0.000 0.000 0.260 18 K C -1.401 175.135 176.600 -0.106 0.000 1.032 18 K CA -1.081 55.166 56.287 -0.066 0.000 0.882 18 K CB 1.628 34.100 32.500 -0.047 0.000 1.420 18 K HN 0.321 nan 8.250 nan 0.000 0.455 19 D N 0.775 121.145 120.400 -0.051 0.000 2.414 19 D HA 0.055 4.695 4.640 -0.000 0.000 0.242 19 D C 0.615 176.920 176.300 0.007 0.000 1.129 19 D CA 0.121 54.105 54.000 -0.026 0.000 0.885 19 D CB 0.246 41.066 40.800 0.033 0.000 1.198 19 D HN 0.438 nan 8.370 nan 0.000 0.437 20 Y N 1.293 121.651 120.300 0.097 0.000 2.207 20 Y HA -0.214 4.336 4.550 -0.000 0.000 0.287 20 Y C 2.399 178.424 175.900 0.207 0.000 1.156 20 Y CA 1.236 59.434 58.100 0.163 0.000 1.182 20 Y CB -0.276 38.215 38.460 0.051 0.000 0.979 20 Y HN 0.461 nan 8.280 nan 0.000 0.521 21 R N 0.503 121.167 120.500 0.274 0.000 2.193 21 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 21 R C 1.617 178.034 176.300 0.196 0.000 1.110 21 R CA 1.574 57.811 56.100 0.228 0.000 0.988 21 R CB -1.032 29.343 30.300 0.125 0.000 0.871 21 R HN 0.365 nan 8.270 nan 0.000 0.458 22 L N 0.676 121.979 121.223 0.134 0.000 2.201 22 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 22 L C 1.493 178.371 176.870 0.014 0.000 1.105 22 L CA 1.408 56.288 54.840 0.068 0.000 0.775 22 L CB -0.135 41.946 42.059 0.037 0.000 0.913 22 L HN 0.309 nan 8.230 nan 0.000 0.440 23 T N -3.152 111.402 114.554 0.001 0.000 2.987 23 T HA 0.057 4.407 4.350 -0.000 0.000 0.248 23 T C 0.961 175.439 174.700 -0.369 0.000 0.997 23 T CA 0.262 62.210 62.100 -0.252 0.000 1.013 23 T CB 0.174 68.772 68.868 -0.450 0.000 1.077 23 T HN 0.120 nan 8.240 nan 0.000 0.483 24 Y N -0.349 119.995 120.300 0.074 0.000 2.481 24 Y HA 0.419 4.969 4.550 -0.000 0.000 0.247 24 Y C -0.017 175.937 175.900 0.091 0.000 1.151 24 Y CA -1.169 56.959 58.100 0.047 0.000 1.238 24 Y CB 0.495 38.980 38.460 0.042 0.000 1.179 24 Y HN 0.162 nan 8.280 nan 0.000 0.524 25 Y N 2.297 122.648 120.300 0.085 0.000 2.385 25 Y HA 0.426 4.976 4.550 -0.000 0.000 0.341 25 Y C -0.009 175.910 175.900 0.031 0.000 0.965 25 Y CA -1.522 56.608 58.100 0.049 0.000 1.180 25 Y CB 0.698 39.181 38.460 0.038 0.000 1.139 25 Y HN 0.038 nan 8.280 nan 0.000 0.502 26 T N 5.708 120.087 114.554 -0.293 0.000 3.317 26 T HA 0.275 4.625 4.350 -0.000 0.000 0.361 26 T C -2.333 172.217 174.700 -0.250 0.000 1.499 26 T CA -1.774 60.167 62.100 -0.264 0.000 1.529 26 T CB 1.057 69.849 68.868 -0.126 0.000 0.997 26 T HN 0.467 nan 8.240 nan 0.000 0.624 27 P HA 0.044 nan 4.420 nan 0.000 0.230 27 P C 0.198 177.463 177.300 -0.058 0.000 1.158 27 P CA 0.728 63.658 63.100 -0.283 0.000 0.769 27 P CB 0.247 31.715 31.700 -0.385 0.000 0.807 28 D N -1.987 118.386 120.400 -0.046 0.000 2.369 28 D HA 0.009 4.649 4.640 -0.000 0.000 0.211 28 D C 0.385 176.711 176.300 0.043 0.000 1.077 28 D CA -0.349 53.650 54.000 -0.001 0.000 0.842 28 D CB -0.440 40.348 40.800 -0.020 0.000 0.947 28 D HN 0.181 nan 8.370 nan 0.000 0.509 29 Y N 1.884 122.148 120.300 -0.060 0.000 2.526 29 Y HA 0.097 4.647 4.550 -0.000 0.000 0.330 29 Y C -0.095 175.739 175.900 -0.110 0.000 1.156 29 Y CA -0.159 57.894 58.100 -0.079 0.000 1.419 29 Y CB 0.610 39.027 38.460 -0.072 0.000 1.250 29 Y HN -0.330 nan 8.280 nan 0.000 0.540 30 V N 8.548 128.048 119.914 -0.691 0.000 2.364 30 V HA 0.195 4.314 4.120 -0.000 0.000 0.272 30 V C -0.264 175.179 176.094 -1.085 0.000 1.036 30 V CA -0.769 61.144 62.300 -0.645 0.000 0.880 30 V CB 0.683 32.279 31.823 -0.379 0.000 0.991 30 V HN 0.735 nan 8.190 nan 0.000 0.460 31 V N 4.429 123.857 119.914 -0.810 0.000 2.763 31 V HA 0.384 4.504 4.120 -0.000 0.000 0.306 31 V C 0.432 176.287 176.094 -0.397 0.000 1.059 31 V CA -0.474 61.438 62.300 -0.646 0.000 1.138 31 V CB 0.122 31.653 31.823 -0.487 0.000 0.940 31 V HN 0.845 nan 8.190 nan 0.000 0.489 32 R N 2.745 123.099 120.500 -0.243 0.000 2.500 32 R HA 0.358 4.698 4.340 -0.000 0.000 0.277 32 R C 0.255 176.501 176.300 -0.090 0.000 1.026 32 R CA -0.603 55.416 56.100 -0.135 0.000 1.058 32 R CB 0.670 30.937 30.300 -0.055 0.000 1.078 32 R HN 0.746 nan 8.270 nan 0.000 0.509 33 D N 0.516 120.876 120.400 -0.067 0.000 2.348 33 D HA -0.094 4.546 4.640 -0.000 0.000 0.216 33 D C 1.381 177.665 176.300 -0.027 0.000 0.970 33 D CA 1.352 55.325 54.000 -0.047 0.000 0.889 33 D CB 0.125 40.907 40.800 -0.031 0.000 0.912 33 D HN 0.640 nan 8.370 nan 0.000 0.524 34 T N -2.618 111.929 114.554 -0.012 0.000 3.060 34 T HA 0.031 4.381 4.350 -0.000 0.000 0.249 34 T C 0.521 175.230 174.700 0.015 0.000 1.079 34 T CA -0.495 61.613 62.100 0.012 0.000 1.013 34 T CB 0.341 69.229 68.868 0.033 0.000 0.975 34 T HN -0.239 nan 8.240 nan 0.000 0.518 35 D N 1.736 122.140 120.400 0.006 0.000 2.414 35 D HA 0.309 4.949 4.640 -0.000 0.000 0.242 35 D C -0.161 176.129 176.300 -0.016 0.000 1.129 35 D CA -0.409 53.614 54.000 0.038 0.000 0.885 35 D CB 0.650 41.477 40.800 0.044 0.000 1.198 35 D HN 0.190 nan 8.370 nan 0.000 0.437 36 I N 2.265 122.851 120.570 0.026 0.000 2.416 36 I HA 0.115 4.285 4.170 -0.000 0.000 0.288 36 I C 0.105 176.254 176.117 0.053 0.000 1.051 36 I CA -0.064 61.194 61.300 -0.071 0.000 1.375 36 I CB 0.406 38.235 38.000 -0.286 0.000 1.407 36 I HN 0.054 nan 8.210 nan 0.000 0.516 37 L N 6.106 127.226 121.223 -0.172 0.000 2.331 37 L HA 0.903 5.243 4.340 -0.000 0.000 0.275 37 L C -0.032 176.717 176.870 -0.202 0.000 1.022 37 L CA -0.802 53.921 54.840 -0.195 0.000 0.812 37 L CB 1.503 43.229 42.059 -0.554 0.000 1.257 37 L HN 0.653 nan 8.230 nan 0.000 0.435 38 A N 1.766 124.670 122.820 0.139 0.000 2.393 38 A HA 0.864 5.184 4.320 -0.000 0.000 0.306 38 A C -0.758 176.900 177.584 0.124 0.000 1.050 38 A CA -0.540 51.546 52.037 0.082 0.000 0.724 38 A CB 1.738 20.742 19.000 0.006 0.000 1.248 38 A HN 0.758 nan 8.150 nan 0.000 0.424 39 A N 1.890 124.649 122.820 -0.102 0.000 2.267 39 A HA 0.716 5.036 4.320 -0.000 0.000 0.315 39 A C -1.151 176.088 177.584 -0.575 0.000 1.297 39 A CA -0.275 51.473 52.037 -0.482 0.000 0.865 39 A CB -0.222 18.321 19.000 -0.762 0.000 1.165 39 A HN 0.624 nan 8.150 nan 0.000 0.513 40 F N 1.659 121.416 119.950 -0.321 0.000 2.415 40 F HA 0.431 4.958 4.527 -0.000 0.000 0.348 40 F C 1.007 176.668 175.800 -0.231 0.000 1.119 40 F CA -0.314 57.537 58.000 -0.249 0.000 1.069 40 F CB 1.500 40.363 39.000 -0.227 0.000 1.124 40 F HN 0.606 nan 8.300 nan 0.000 0.472 41 R N 5.591 126.083 120.500 -0.014 0.000 2.242 41 R HA 0.369 4.709 4.340 -0.000 0.000 0.334 41 R C -0.794 175.527 176.300 0.035 0.000 1.071 41 R CA -0.192 55.913 56.100 0.008 0.000 0.922 41 R CB 0.393 30.698 30.300 0.008 0.000 1.023 41 R HN 0.842 nan 8.270 nan 0.000 0.458 42 M N 4.016 123.645 119.600 0.049 0.000 2.243 42 M HA 0.289 4.769 4.480 -0.000 0.000 0.324 42 M C -1.288 175.069 176.300 0.095 0.000 1.031 42 M CA -0.270 55.046 55.300 0.026 0.000 0.949 42 M CB 2.187 34.777 32.600 -0.017 0.000 1.615 42 M HN 0.416 nan 8.290 nan 0.000 0.430 43 T N 6.479 121.074 114.554 0.067 0.000 2.963 43 T HA 0.469 4.819 4.350 -0.000 0.000 0.343 43 T C -2.641 172.102 174.700 0.072 0.000 1.146 43 T CA -1.138 61.016 62.100 0.090 0.000 1.016 43 T CB 0.706 69.617 68.868 0.072 0.000 1.046 43 T HN 0.453 nan 8.240 nan 0.000 0.496 44 P HA 0.155 nan 4.420 nan 0.000 0.274 44 P C 0.093 177.421 177.300 0.046 0.000 1.231 44 P CA -0.627 62.498 63.100 0.041 0.000 0.790 44 P CB 0.565 32.279 31.700 0.023 0.000 0.951 45 Q N 2.541 122.359 119.800 0.031 0.000 2.421 45 Q HA 0.132 4.472 4.340 -0.000 0.000 0.255 45 Q C -1.901 174.117 176.000 0.029 0.000 1.013 45 Q CA -1.258 54.563 55.803 0.031 0.000 0.895 45 Q CB -0.580 28.175 28.738 0.028 0.000 1.271 45 Q HN 0.365 nan 8.270 nan 0.000 0.460 46 P HA -0.053 nan 4.420 nan 0.000 0.265 46 P C 0.518 177.830 177.300 0.020 0.000 1.193 46 P CA 0.851 63.967 63.100 0.026 0.000 0.765 46 P CB 0.313 32.026 31.700 0.022 0.000 0.823 47 G N 1.336 110.146 108.800 0.017 0.000 2.176 47 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.253 47 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.253 47 G C -0.135 174.767 174.900 0.004 0.000 0.979 47 G CA -0.071 45.035 45.100 0.010 0.000 0.641 47 G HN 0.545 nan 8.290 nan 0.000 0.530 48 V N 2.176 122.090 119.914 -0.001 0.000 2.347 48 V HA 0.474 4.594 4.120 -0.000 0.000 0.280 48 V C -1.669 174.390 176.094 -0.058 0.000 1.021 48 V CA -1.683 60.607 62.300 -0.018 0.000 0.847 48 V CB 1.574 33.392 31.823 -0.008 0.000 0.990 48 V HN 0.128 nan 8.190 nan 0.000 0.444 49 P HA 0.201 nan 4.420 nan 0.000 0.268 49 P C -2.106 175.048 177.300 -0.243 0.000 1.205 49 P CA -1.292 61.723 63.100 -0.143 0.000 0.771 49 P CB 0.267 31.892 31.700 -0.125 0.000 0.858 50 P HA -0.185 nan 4.420 nan 0.000 0.216 50 P C 1.051 178.071 177.300 -0.466 0.000 1.150 50 P CA 1.486 64.229 63.100 -0.595 0.000 0.837 50 P CB 0.061 31.114 31.700 -1.078 0.000 0.786 51 E N -0.494 119.417 120.200 -0.482 0.000 2.110 51 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 51 E C 2.011 178.366 176.600 -0.409 0.000 0.988 51 E CA 1.155 57.154 56.400 -0.668 0.000 0.804 51 E CB -0.591 28.605 29.700 -0.840 0.000 0.745 51 E HN 0.273 nan 8.360 nan 0.000 0.458 52 E N -0.141 119.913 120.200 -0.243 0.000 2.158 52 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 52 E C 1.772 178.302 176.600 -0.115 0.000 0.982 52 E CA 0.696 57.039 56.400 -0.095 0.000 0.823 52 E CB -0.453 29.230 29.700 -0.028 0.000 0.766 52 E HN 0.265 nan 8.360 nan 0.000 0.468 53 C N -0.396 118.795 119.300 -0.181 0.000 2.453 53 C HA 0.065 4.525 4.460 -0.000 0.000 0.277 53 C C 2.649 177.465 174.990 -0.290 0.000 1.262 53 C CA 1.363 60.250 59.018 -0.218 0.000 1.718 53 C CB -1.315 26.306 27.740 -0.198 0.000 2.031 53 C HN 0.662 nan 8.230 nan 0.000 0.480 54 G N -0.208 108.433 108.800 -0.266 0.000 2.418 54 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.217 54 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.217 54 G C 1.922 176.691 174.900 -0.217 0.000 1.158 54 G CA 1.049 46.007 45.100 -0.237 0.000 0.771 54 G HN 0.691 nan 8.290 nan 0.000 0.545 55 A N 1.125 123.855 122.820 -0.150 0.000 1.933 55 A HA 0.297 4.617 4.320 -0.000 0.000 0.218 55 A C 2.801 180.192 177.584 -0.320 0.000 1.175 55 A CA 2.146 54.153 52.037 -0.050 0.000 0.628 55 A CB -0.711 18.365 19.000 0.127 0.000 0.814 55 A HN 0.735 nan 8.150 nan 0.000 0.444 56 A N -0.551 121.947 122.820 -0.537 0.000 1.902 56 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 56 A C 2.230 179.214 177.584 -1.000 0.000 1.181 56 A CA 1.777 53.115 52.037 -1.164 0.000 0.623 56 A CB -0.940 17.500 19.000 -0.934 0.000 0.818 56 A HN 0.375 nan 8.150 nan 0.000 0.443 57 V N -0.133 119.334 119.914 -0.745 0.000 2.343 57 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 57 V C 3.062 178.834 176.094 -0.537 0.000 1.051 57 V CA 1.963 63.822 62.300 -0.733 0.000 1.036 57 V CB -1.194 30.133 31.823 -0.827 0.000 0.654 57 V HN 0.620 nan 8.190 nan 0.000 0.451 58 A N -0.173 122.403 122.820 -0.407 0.000 1.902 58 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 58 A C 2.399 179.783 177.584 -0.333 0.000 1.181 58 A CA 2.142 54.028 52.037 -0.252 0.000 0.623 58 A CB -0.712 18.216 19.000 -0.120 0.000 0.818 58 A HN 0.565 nan 8.150 nan 0.000 0.443 59 A N -0.533 121.876 122.820 -0.684 0.000 1.855 59 A HA -0.092 4.227 4.320 -0.000 0.000 0.215 59 A C 1.855 179.109 177.584 -0.550 0.000 1.191 59 A CA 1.429 52.795 52.037 -1.118 0.000 0.613 59 A CB -0.354 17.803 19.000 -1.404 0.000 0.829 59 A HN 0.465 nan 8.150 nan 0.000 0.442 60 E N 0.395 120.289 120.200 -0.510 0.000 2.502 60 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 60 E C 1.266 177.784 176.600 -0.137 0.000 1.062 60 E CA 0.810 57.045 56.400 -0.274 0.000 0.867 60 E CB -0.012 29.470 29.700 -0.365 0.000 0.888 60 E HN 0.693 nan 8.360 nan 0.000 0.510 61 S N -0.775 114.855 115.700 -0.117 0.000 2.568 61 S HA 0.133 4.603 4.470 -0.000 0.000 0.232 61 S C 1.316 175.988 174.600 0.120 0.000 0.975 61 S CA 0.239 58.463 58.200 0.039 0.000 0.949 61 S CB 0.298 63.578 63.200 0.134 0.000 0.829 61 S HN 0.140 nan 8.310 nan 0.000 0.479 62 S N 1.294 117.029 115.700 0.058 0.000 4.640 62 S HA 0.165 4.635 4.470 -0.000 0.000 0.157 62 S C 1.322 175.943 174.600 0.035 0.000 0.963 62 S CA 0.574 58.827 58.200 0.089 0.000 1.235 62 S CB -0.223 63.096 63.200 0.197 0.000 1.848 62 S HN 0.544 nan 8.310 nan 0.000 0.751 63 T N -0.930 113.664 114.554 0.067 0.000 2.986 63 T HA 0.494 4.844 4.350 -0.000 0.000 0.264 63 T C 0.754 175.507 174.700 0.088 0.000 0.964 63 T CA 0.405 62.556 62.100 0.085 0.000 0.895 63 T CB 0.244 69.210 68.868 0.163 0.000 1.163 63 T HN 0.752 nan 8.240 nan 0.000 0.517 64 G N 0.261 109.076 108.800 0.025 0.000 2.434 64 G HA2 0.572 4.532 3.960 -0.000 0.000 0.330 64 G HA3 0.572 4.532 3.960 -0.000 0.000 0.330 64 G C -0.905 174.046 174.900 0.085 0.000 1.155 64 G CA -0.326 44.814 45.100 0.066 0.000 0.917 64 G HN 0.267 nan 8.290 nan 0.000 0.493 65 T N -0.823 113.812 114.554 0.135 0.000 2.724 65 T HA 0.434 4.784 4.350 -0.000 0.000 0.274 65 T C 0.699 175.528 174.700 0.215 0.000 0.984 65 T CA -0.560 61.664 62.100 0.207 0.000 1.024 65 T CB 0.840 69.782 68.868 0.124 0.000 1.320 65 T HN 0.676 nan 8.240 nan 0.000 0.555 66 W N 0.711 122.111 121.300 0.166 0.000 2.800 66 W HA 0.293 4.953 4.660 -0.000 0.000 0.249 66 W C 0.307 176.806 176.519 -0.033 0.000 1.294 66 W CA 0.336 57.739 57.345 0.097 0.000 1.402 66 W CB -0.993 28.541 29.460 0.124 0.000 1.126 66 W HN 0.542 nan 8.180 nan 0.000 0.652 67 T N 0.745 114.849 114.554 -0.750 0.000 2.883 67 T HA 0.341 4.691 4.350 -0.000 0.000 0.296 67 T C -0.477 173.993 174.700 -0.382 0.000 1.117 67 T CA -0.303 61.373 62.100 -0.706 0.000 1.006 67 T CB 1.924 69.978 68.868 -1.357 0.000 1.191 67 T HN -0.229 nan 8.240 nan 0.000 0.508 68 T N 2.455 116.894 114.554 -0.192 0.000 2.851 68 T HA 0.479 4.829 4.350 -0.000 0.000 0.298 68 T C 0.127 174.887 174.700 0.100 0.000 0.977 68 T CA -0.363 61.732 62.100 -0.007 0.000 1.126 68 T CB 0.229 69.134 68.868 0.060 0.000 0.916 68 T HN 0.666 nan 8.240 nan 0.000 0.529 69 V N 3.250 123.188 119.914 0.040 0.000 2.581 69 V HA 0.485 4.605 4.120 -0.000 0.000 0.303 69 V C 1.214 177.192 176.094 -0.193 0.000 1.041 69 V CA -1.144 61.105 62.300 -0.085 0.000 0.907 69 V CB 1.307 32.987 31.823 -0.237 0.000 0.994 69 V HN 1.053 nan 8.190 nan 0.000 0.442 70 W N 2.631 123.517 121.300 -0.690 0.000 2.425 70 W HA -0.110 4.550 4.660 -0.000 0.000 0.277 70 W C 1.421 177.713 176.519 -0.379 0.000 1.231 70 W CA 1.542 58.312 57.345 -0.960 0.000 1.248 70 W CB -1.645 26.893 29.460 -1.537 0.000 1.117 70 W HN 0.749 nan 8.180 nan 0.000 0.568 71 T N -1.057 112.873 114.554 -1.040 0.000 3.007 71 T HA -0.193 4.157 4.350 -0.000 0.000 0.270 71 T C 1.107 175.588 174.700 -0.365 0.000 1.107 71 T CA 1.491 63.021 62.100 -0.950 0.000 1.118 71 T CB -0.584 67.629 68.868 -1.092 0.000 0.889 71 T HN -0.070 nan 8.240 nan 0.000 0.506 72 D N 2.096 122.358 120.400 -0.230 0.000 2.158 72 D HA -0.053 4.587 4.640 -0.000 0.000 0.197 72 D C 2.323 178.606 176.300 -0.028 0.000 0.995 72 D CA 1.432 55.379 54.000 -0.087 0.000 0.846 72 D CB -0.863 39.922 40.800 -0.024 0.000 0.941 72 D HN 0.607 nan 8.370 nan 0.000 0.456 73 G N 0.025 108.829 108.800 0.007 0.000 2.534 73 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.217 73 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.217 73 G C 1.619 176.550 174.900 0.052 0.000 1.128 73 G CA -0.024 45.109 45.100 0.056 0.000 0.784 73 G HN 0.271 nan 8.290 nan 0.000 0.542 74 L N -0.282 120.957 121.223 0.027 0.000 2.395 74 L HA 0.144 4.484 4.340 -0.000 0.000 0.218 74 L C 1.777 178.660 176.870 0.021 0.000 1.130 74 L CA 0.596 55.453 54.840 0.030 0.000 0.826 74 L CB -0.003 42.058 42.059 0.003 0.000 0.941 74 L HN 0.255 nan 8.230 nan 0.000 0.451 75 T N -2.511 112.055 114.554 0.019 0.000 2.678 75 T HA 0.285 4.635 4.350 -0.000 0.000 0.260 75 T C -0.483 174.270 174.700 0.090 0.000 0.932 75 T CA -0.440 61.700 62.100 0.066 0.000 1.043 75 T CB 1.931 70.827 68.868 0.047 0.000 1.413 75 T HN -0.118 nan 8.240 nan 0.000 0.568 76 S N 1.464 117.260 115.700 0.160 0.000 2.667 76 S HA 0.384 4.854 4.470 -0.000 0.000 0.304 76 S C 0.774 175.429 174.600 0.093 0.000 1.135 76 S CA -0.707 57.539 58.200 0.076 0.000 1.125 76 S CB 0.424 63.623 63.200 -0.001 0.000 0.996 76 S HN 0.563 nan 8.310 nan 0.000 0.474 77 L N 4.156 125.411 121.223 0.052 0.000 2.083 77 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 77 L C 1.808 178.657 176.870 -0.036 0.000 1.083 77 L CA 1.938 56.799 54.840 0.035 0.000 0.752 77 L CB -0.545 41.501 42.059 -0.022 0.000 0.899 77 L HN 0.617 nan 8.230 nan 0.000 0.433 78 D N -0.980 119.372 120.400 -0.079 0.000 2.190 78 D HA -0.244 4.396 4.640 -0.000 0.000 0.200 78 D C 2.309 178.520 176.300 -0.149 0.000 0.992 78 D CA 1.061 54.992 54.000 -0.115 0.000 0.854 78 D CB -0.071 40.674 40.800 -0.092 0.000 0.936 78 D HN 0.327 nan 8.370 nan 0.000 0.462 79 R N -0.987 119.383 120.500 -0.217 0.000 2.119 79 R HA -0.085 4.255 4.340 -0.000 0.000 0.222 79 R C 1.330 177.351 176.300 -0.464 0.000 1.088 79 R CA 0.882 56.733 56.100 -0.415 0.000 0.984 79 R CB 0.107 30.001 30.300 -0.678 0.000 0.884 79 R HN 0.207 nan 8.270 nan 0.000 0.447 80 Y N 0.497 120.778 120.300 -0.032 0.000 2.498 80 Y HA 0.154 4.704 4.550 -0.000 0.000 0.259 80 Y C 0.140 176.036 175.900 -0.007 0.000 1.086 80 Y CA -0.279 57.807 58.100 -0.023 0.000 1.287 80 Y CB 0.219 38.663 38.460 -0.026 0.000 1.146 80 Y HN -0.081 nan 8.280 nan 0.000 0.523 81 K N 1.281 121.744 120.400 0.105 0.000 2.436 81 K HA 0.319 4.639 4.320 -0.000 0.000 0.275 81 K C 0.604 177.243 176.600 0.066 0.000 0.999 81 K CA 0.095 56.460 56.287 0.129 0.000 0.980 81 K CB 0.641 33.149 32.500 0.014 0.000 0.919 81 K HN 0.138 nan 8.250 nan 0.000 0.484 82 G N 2.530 111.405 108.800 0.125 0.000 2.527 82 G HA2 0.219 4.179 3.960 -0.000 0.000 0.248 82 G HA3 0.219 4.179 3.960 -0.000 0.000 0.248 82 G C -0.809 174.066 174.900 -0.042 0.000 1.231 82 G CA -0.860 44.198 45.100 -0.070 0.000 0.838 82 G HN 0.653 nan 8.290 nan 0.000 0.570 83 R N 0.181 120.582 120.500 -0.165 0.000 2.502 83 R HA 0.289 4.629 4.340 -0.000 0.000 0.300 83 R C -0.968 175.366 176.300 0.057 0.000 0.984 83 R CA -0.616 55.429 56.100 -0.091 0.000 0.882 83 R CB 1.785 31.874 30.300 -0.353 0.000 1.180 83 R HN 0.540 nan 8.270 nan 0.000 0.444 84 C N 5.231 124.596 119.300 0.107 0.000 2.442 84 C HA 0.225 4.685 4.460 -0.000 0.000 0.362 84 C C 0.962 176.083 174.990 0.217 0.000 1.242 84 C CA -0.398 58.713 59.018 0.155 0.000 1.741 84 C CB -1.120 26.721 27.740 0.168 0.000 2.378 84 C HN 0.994 nan 8.230 nan 0.000 0.549 85 Y N 2.063 122.460 120.300 0.163 0.000 2.445 85 Y HA 0.542 5.092 4.550 -0.000 0.000 0.247 85 Y C 0.144 176.128 175.900 0.139 0.000 1.129 85 Y CA -0.434 57.737 58.100 0.119 0.000 1.251 85 Y CB 0.032 38.610 38.460 0.197 0.000 1.176 85 Y HN 0.531 nan 8.280 nan 0.000 0.522 86 D N 0.468 120.820 120.400 -0.081 0.000 2.745 86 D HA 0.445 5.085 4.640 -0.000 0.000 0.221 86 D C -1.747 174.658 176.300 0.176 0.000 1.237 86 D CA -0.348 53.665 54.000 0.021 0.000 0.781 86 D CB 1.834 42.521 40.800 -0.189 0.000 1.575 86 D HN 0.174 nan 8.370 nan 0.000 0.482 87 I N 2.250 122.944 120.570 0.207 0.000 2.478 87 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 87 I C -0.321 175.933 176.117 0.227 0.000 1.042 87 I CA -0.598 60.825 61.300 0.204 0.000 1.067 87 I CB 1.994 40.045 38.000 0.085 0.000 1.233 87 I HN 0.162 nan 8.210 nan 0.000 0.431 88 E N 7.709 128.077 120.200 0.279 0.000 2.191 88 E HA 0.382 4.732 4.350 -0.000 0.000 0.278 88 E C -2.386 174.351 176.600 0.229 0.000 0.972 88 E CA -1.830 54.709 56.400 0.231 0.000 0.804 88 E CB 1.512 31.357 29.700 0.241 0.000 1.110 88 E HN 0.260 nan 8.360 nan 0.000 0.394 89 P HA 0.035 nan 4.420 nan 0.000 0.274 89 P C -0.558 176.717 177.300 -0.042 0.000 1.231 89 P CA -0.289 62.822 63.100 0.018 0.000 0.790 89 P CB 0.832 32.545 31.700 0.021 0.000 0.951 90 V N 4.560 124.388 119.914 -0.145 0.000 2.383 90 V HA 0.218 4.338 4.120 -0.000 0.000 0.275 90 V C -1.786 174.262 176.094 -0.076 0.000 1.036 90 V CA -1.853 60.399 62.300 -0.079 0.000 0.889 90 V CB 0.722 32.498 31.823 -0.079 0.000 0.985 90 V HN 0.571 nan 8.190 nan 0.000 0.459 91 P HA 0.198 nan 4.420 nan 0.000 0.267 91 P C 0.864 178.145 177.300 -0.032 0.000 1.209 91 P CA 0.984 64.064 63.100 -0.033 0.000 0.763 91 P CB 0.938 32.626 31.700 -0.021 0.000 0.816 92 G N 1.758 110.539 108.800 -0.032 0.000 2.176 92 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.232 92 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.232 92 G C -0.176 174.703 174.900 -0.035 0.000 0.986 92 G CA -0.302 44.782 45.100 -0.025 0.000 0.643 92 G HN 0.566 nan 8.290 nan 0.000 0.522 93 E N 0.265 120.428 120.200 -0.062 0.000 2.256 93 E HA 0.422 4.772 4.350 -0.000 0.000 0.268 93 E C -0.098 176.430 176.600 -0.120 0.000 0.877 93 E CA -0.333 56.018 56.400 -0.082 0.000 0.757 93 E CB 1.506 31.147 29.700 -0.098 0.000 1.183 93 E HN 0.256 nan 8.360 nan 0.000 0.418 94 D N 0.979 121.326 120.400 -0.089 0.000 2.249 94 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 94 D C 0.830 177.062 176.300 -0.113 0.000 0.962 94 D CA 0.615 54.568 54.000 -0.079 0.000 0.860 94 D CB 0.236 41.017 40.800 -0.031 0.000 0.955 94 D HN 0.168 nan 8.370 nan 0.000 0.505 95 N N -0.201 118.421 118.700 -0.130 0.000 2.466 95 N HA 0.094 4.834 4.740 -0.000 0.000 0.272 95 N C -1.281 174.147 175.510 -0.137 0.000 1.455 95 N CA -0.106 52.895 53.050 -0.082 0.000 0.875 95 N CB 0.437 38.940 38.487 0.025 0.000 1.372 95 N HN -0.046 nan 8.380 nan 0.000 0.492 96 Q N 0.343 119.921 119.800 -0.370 0.000 2.353 96 Q HA 0.403 4.743 4.340 -0.000 0.000 0.268 96 Q C -1.503 174.164 176.000 -0.554 0.000 1.045 96 Q CA -0.679 54.966 55.803 -0.263 0.000 0.811 96 Q CB 1.866 30.528 28.738 -0.126 0.000 1.305 96 Q HN 0.231 nan 8.270 nan 0.000 0.447 97 Y N 1.117 121.416 120.300 -0.002 0.000 2.524 97 Y HA 0.411 4.961 4.550 -0.000 0.000 0.347 97 Y C -0.309 175.584 175.900 -0.011 0.000 1.005 97 Y CA -1.123 56.977 58.100 -0.000 0.000 1.025 97 Y CB 1.391 39.842 38.460 -0.015 0.000 1.275 97 Y HN 0.423 nan 8.280 nan 0.000 0.460 98 I N 2.813 123.469 120.570 0.144 0.000 2.301 98 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 98 I C 0.177 176.285 176.117 -0.014 0.000 1.046 98 I CA -0.585 60.719 61.300 0.007 0.000 1.282 98 I CB 0.172 38.169 38.000 -0.005 0.000 1.409 98 I HN 0.687 nan 8.210 nan 0.000 0.484 99 A N 7.603 130.383 122.820 -0.066 0.000 2.260 99 A HA 0.611 4.930 4.320 -0.000 0.000 0.314 99 A C -1.109 176.409 177.584 -0.110 0.000 1.257 99 A CA -0.378 51.645 52.037 -0.022 0.000 0.871 99 A CB 0.248 19.237 19.000 -0.019 0.000 1.166 99 A HN 0.524 nan 8.150 nan 0.000 0.522 100 Y N 1.676 121.921 120.300 -0.093 0.000 2.326 100 Y HA 0.474 5.024 4.550 -0.000 0.000 0.337 100 Y C 0.152 175.909 175.900 -0.240 0.000 1.023 100 Y CA -0.357 57.622 58.100 -0.203 0.000 1.143 100 Y CB 1.733 39.833 38.460 -0.600 0.000 1.183 100 Y HN 0.388 nan 8.280 nan 0.000 0.485 101 V N 3.110 123.152 119.914 0.214 0.000 2.540 101 V HA 0.778 4.898 4.120 -0.000 0.000 0.302 101 V C -0.317 175.906 176.094 0.215 0.000 1.035 101 V CA -1.092 61.300 62.300 0.152 0.000 0.873 101 V CB 1.614 33.451 31.823 0.024 0.000 0.992 101 V HN 0.850 nan 8.190 nan 0.000 0.428 102 A N 4.391 127.307 122.820 0.160 0.000 2.288 102 A HA 0.864 5.184 4.320 -0.000 0.000 0.320 102 A C -1.217 176.259 177.584 -0.181 0.000 1.217 102 A CA -0.308 51.768 52.037 0.066 0.000 0.840 102 A CB 0.453 19.525 19.000 0.119 0.000 1.179 102 A HN 0.723 nan 8.150 nan 0.000 0.504 106 D N 1.635 122.121 120.400 0.144 0.000 2.309 106 D HA -0.039 4.601 4.640 -0.000 0.000 0.212 106 D C 2.015 178.346 176.300 0.052 0.000 0.968 106 D CA 1.236 55.319 54.000 0.139 0.000 0.882 106 D CB 0.028 40.970 40.800 0.237 0.000 0.918 106 D HN 0.434 nan 8.370 nan 0.000 0.503 107 L N -0.911 120.251 121.223 -0.103 0.000 2.376 107 L HA 0.013 4.353 4.340 -0.000 0.000 0.219 107 L C 0.132 176.643 176.870 -0.600 0.000 1.133 107 L CA 0.334 54.909 54.840 -0.441 0.000 0.816 107 L CB -0.139 41.487 42.059 -0.723 0.000 0.933 107 L HN -0.103 nan 8.230 nan 0.000 0.449 108 F N -0.287 119.623 119.950 -0.067 0.000 2.469 108 F HA 0.297 4.823 4.527 -0.000 0.000 0.332 108 F C 0.644 176.475 175.800 0.051 0.000 1.103 108 F CA -1.198 56.758 58.000 -0.073 0.000 0.979 108 F CB 1.043 39.823 39.000 -0.366 0.000 1.137 108 F HN -0.179 nan 8.300 nan 0.000 0.463 109 E N 2.140 122.493 120.200 0.256 0.000 2.366 109 E HA 0.061 4.410 4.350 -0.000 0.000 0.266 109 E C -0.662 176.078 176.600 0.233 0.000 1.015 109 E CA -0.429 56.082 56.400 0.185 0.000 0.906 109 E CB 0.496 30.262 29.700 0.109 0.000 0.979 109 E HN 0.506 nan 8.360 nan 0.000 0.443 110 E N 2.632 122.906 120.200 0.123 0.000 2.465 110 E HA 0.146 4.496 4.350 -0.000 0.000 0.260 110 E C 0.921 177.301 176.600 -0.368 0.000 0.980 110 E CA 1.344 57.708 56.400 -0.060 0.000 0.927 110 E CB 0.527 30.193 29.700 -0.057 0.000 0.934 110 E HN 0.805 nan 8.360 nan 0.000 0.459 111 G N 2.519 110.692 108.800 -1.045 0.000 2.162 111 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 111 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 111 G C 0.339 174.835 174.900 -0.674 0.000 0.976 111 G CA 0.412 44.733 45.100 -1.300 0.000 0.655 111 G HN 0.564 nan 8.290 nan 0.000 0.533 112 S N -0.362 115.167 115.700 -0.284 0.000 2.577 112 S HA 0.544 5.014 4.470 -0.000 0.000 0.294 112 S C 1.485 176.273 174.600 0.313 0.000 1.161 112 S CA 0.132 58.398 58.200 0.110 0.000 1.143 112 S CB 1.265 64.520 63.200 0.092 0.000 0.991 112 S HN 0.567 nan 8.310 nan 0.000 0.475 113 V N 4.777 124.863 119.914 0.286 0.000 2.407 113 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 113 V C 2.604 178.613 176.094 -0.141 0.000 1.055 113 V CA 2.419 64.698 62.300 -0.036 0.000 1.049 113 V CB -1.025 30.506 31.823 -0.487 0.000 0.662 113 V HN 0.839 nan 8.190 nan 0.000 0.455 114 T N 0.173 114.689 114.554 -0.063 0.000 2.653 114 T HA -0.283 4.067 4.350 -0.000 0.000 0.268 114 T C 1.923 176.700 174.700 0.128 0.000 1.035 114 T CA 2.095 64.215 62.100 0.034 0.000 1.154 114 T CB -0.495 68.434 68.868 0.101 0.000 0.862 114 T HN 0.593 nan 8.240 nan 0.000 0.441 115 N N 0.388 119.187 118.700 0.164 0.000 2.142 115 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 115 N C 2.122 177.798 175.510 0.276 0.000 1.023 115 N CA 1.083 54.249 53.050 0.195 0.000 0.852 115 N CB -0.222 38.380 38.487 0.191 0.000 0.998 115 N HN 0.408 nan 8.380 nan 0.000 0.424 116 M N -0.266 119.549 119.600 0.359 0.000 2.086 116 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 116 M C 1.527 177.992 176.300 0.276 0.000 1.067 116 M CA 1.528 57.053 55.300 0.374 0.000 1.116 116 M CB -0.186 32.568 32.600 0.257 0.000 1.348 116 M HN 0.028 nan 8.290 nan 0.000 0.407 117 F N 0.533 120.485 119.950 0.003 0.000 2.171 117 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 117 F C 2.509 178.336 175.800 0.044 0.000 1.090 117 F CA 1.821 59.817 58.000 -0.006 0.000 1.293 117 F CB -1.200 37.773 39.000 -0.045 0.000 1.013 117 F HN 0.188 nan 8.300 nan 0.000 0.486 118 T N -1.311 113.385 114.554 0.236 0.000 2.746 118 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 118 T C 2.354 177.115 174.700 0.101 0.000 1.039 118 T CA 1.676 63.868 62.100 0.154 0.000 1.142 118 T CB -0.414 68.529 68.868 0.125 0.000 0.866 118 T HN 0.147 nan 8.240 nan 0.000 0.444 119 S N 0.773 116.518 115.700 0.074 0.000 2.335 119 S HA 0.089 4.559 4.470 -0.000 0.000 0.217 119 S C 2.053 176.659 174.600 0.009 0.000 1.032 119 S CA 0.825 59.024 58.200 -0.001 0.000 0.985 119 S CB -0.314 62.819 63.200 -0.113 0.000 0.896 119 S HN 0.397 nan 8.310 nan 0.000 0.445 120 I N 1.439 121.994 120.570 -0.025 0.000 2.439 120 I HA -0.060 4.110 4.170 -0.000 0.000 0.251 120 I C 1.600 177.847 176.117 0.217 0.000 1.139 120 I CA 0.954 62.261 61.300 0.012 0.000 1.438 120 I CB -0.066 37.840 38.000 -0.158 0.000 1.085 120 I HN 0.260 nan 8.210 nan 0.000 0.427 121 V N -3.049 116.943 119.914 0.130 0.000 3.253 121 V HA 0.470 4.590 4.120 -0.000 0.000 0.320 121 V C 1.597 177.805 176.094 0.190 0.000 1.442 121 V CA 0.288 62.730 62.300 0.238 0.000 1.097 121 V CB -0.328 31.445 31.823 -0.084 0.000 1.008 121 V HN 0.213 nan 8.190 nan 0.000 0.463 122 G N 1.802 110.703 108.800 0.168 0.000 2.453 122 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.215 122 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.215 122 G C 1.203 176.206 174.900 0.172 0.000 1.201 122 G CA 1.411 46.597 45.100 0.145 0.000 0.784 122 G HN 0.548 nan 8.290 nan 0.000 0.545 123 N N -0.633 118.189 118.700 0.203 0.000 2.360 123 N HA 0.006 4.746 4.740 -0.000 0.000 0.211 123 N C 2.245 177.958 175.510 0.337 0.000 1.147 123 N CA 0.866 54.063 53.050 0.244 0.000 0.866 123 N CB 0.355 38.986 38.487 0.240 0.000 1.206 123 N HN 0.269 nan 8.380 nan 0.000 0.478 124 V N -1.129 118.921 119.914 0.226 0.000 2.720 124 V HA -0.043 4.077 4.120 -0.000 0.000 0.256 124 V C 1.594 177.725 176.094 0.061 0.000 1.082 124 V CA 1.276 63.578 62.300 0.004 0.000 1.101 124 V CB -1.166 30.433 31.823 -0.374 0.000 0.693 124 V HN -0.064 nan 8.190 nan 0.000 0.479 125 F N 2.404 122.407 119.950 0.089 0.000 2.604 125 F HA 0.311 4.838 4.527 -0.000 0.000 0.298 125 F C 2.299 178.225 175.800 0.210 0.000 1.131 125 F CA 1.061 59.138 58.000 0.128 0.000 1.457 125 F CB -0.623 38.435 39.000 0.096 0.000 1.095 125 F HN 0.341 nan 8.300 nan 0.000 0.574 126 G N -1.679 107.332 108.800 0.353 0.000 3.126 126 G HA2 0.041 4.001 3.960 -0.000 0.000 0.224 126 G HA3 0.041 4.001 3.960 -0.000 0.000 0.224 126 G C 0.136 175.126 174.900 0.150 0.000 1.142 126 G CA -0.206 45.026 45.100 0.220 0.000 0.759 126 G HN 0.019 nan 8.290 nan 0.000 0.550 127 F N 1.524 121.484 119.950 0.016 0.000 2.578 127 F HA 0.203 4.730 4.527 -0.000 0.000 0.376 127 F C 1.766 177.558 175.800 -0.013 0.000 1.085 127 F CA 0.135 58.124 58.000 -0.018 0.000 1.260 127 F CB 1.117 40.076 39.000 -0.069 0.000 1.095 127 F HN -0.053 nan 8.300 nan 0.000 0.573 128 K N 2.694 123.101 120.400 0.011 0.000 2.152 128 K HA -0.179 4.140 4.320 -0.000 0.000 0.206 128 K C 1.922 178.562 176.600 0.067 0.000 1.048 128 K CA 1.330 57.626 56.287 0.015 0.000 0.933 128 K CB -0.147 32.328 32.500 -0.042 0.000 0.721 128 K HN 0.712 nan 8.250 nan 0.000 0.447 129 A N 1.059 123.958 122.820 0.133 0.000 2.209 129 A HA 0.028 4.348 4.320 -0.000 0.000 0.212 129 A C 0.698 178.320 177.584 0.063 0.000 1.158 129 A CA 0.444 52.544 52.037 0.105 0.000 0.742 129 A CB -0.441 18.647 19.000 0.146 0.000 0.790 129 A HN 0.232 nan 8.150 nan 0.000 0.472 130 L N -5.744 115.522 121.223 0.071 0.000 2.333 130 L HA 0.683 5.023 4.340 -0.000 0.000 0.269 130 L C 0.576 177.478 176.870 0.055 0.000 1.010 130 L CA -0.790 54.071 54.840 0.036 0.000 0.818 130 L CB 1.352 43.400 42.059 -0.018 0.000 1.306 130 L HN -0.033 nan 8.230 nan 0.000 0.430 131 R N 1.175 121.706 120.500 0.051 0.000 2.206 131 R HA 0.673 5.013 4.340 -0.000 0.000 0.198 131 R C -0.024 176.323 176.300 0.079 0.000 0.986 131 R CA 0.642 56.773 56.100 0.051 0.000 1.029 131 R CB 0.490 30.815 30.300 0.041 0.000 0.966 131 R HN 0.853 nan 8.270 nan 0.000 0.487 132 A N 0.736 123.631 122.820 0.124 0.000 2.605 132 A HA 0.610 4.930 4.320 -0.000 0.000 0.294 132 A C -2.093 175.603 177.584 0.186 0.000 1.062 132 A CA -0.614 51.587 52.037 0.273 0.000 0.682 132 A CB 1.687 20.816 19.000 0.214 0.000 1.278 132 A HN 0.040 nan 8.150 nan 0.000 0.410 133 L N 0.590 121.933 121.223 0.200 0.000 2.526 133 L HA 0.757 5.097 4.340 -0.000 0.000 0.263 133 L C -0.681 176.123 176.870 -0.110 0.000 0.943 133 L CA -0.071 54.675 54.840 -0.155 0.000 0.859 133 L CB 1.954 43.647 42.059 -0.610 0.000 1.313 133 L HN 0.837 nan 8.230 nan 0.000 0.406 134 R N 4.088 124.606 120.500 0.029 0.000 2.532 134 R HA 0.562 4.902 4.340 -0.000 0.000 0.297 134 R C -1.674 174.698 176.300 0.119 0.000 0.984 134 R CA -0.918 55.270 56.100 0.147 0.000 0.884 134 R CB 1.642 32.003 30.300 0.101 0.000 1.182 134 R HN 0.665 nan 8.270 nan 0.000 0.442 135 L N 4.600 125.929 121.223 0.176 0.000 2.369 135 L HA 0.171 4.510 4.340 -0.000 0.000 0.279 135 L C 0.753 177.523 176.870 -0.166 0.000 1.108 135 L CA 0.677 55.430 54.840 -0.145 0.000 0.852 135 L CB 0.955 42.918 42.059 -0.159 0.000 1.169 135 L HN 0.717 nan 8.230 nan 0.000 0.452 136 E N 2.328 122.324 120.200 -0.340 0.000 2.216 136 E HA 0.098 4.448 4.350 -0.000 0.000 0.192 136 E C -0.202 176.178 176.600 -0.368 0.000 0.973 136 E CA 0.466 56.623 56.400 -0.406 0.000 0.851 136 E CB 0.425 29.606 29.700 -0.865 0.000 0.804 136 E HN 0.682 nan 8.360 nan 0.000 0.477 137 D N -1.124 119.068 120.400 -0.346 0.000 2.653 137 D HA 0.391 5.030 4.640 -0.000 0.000 0.258 137 D C -1.556 174.793 176.300 0.081 0.000 1.252 137 D CA -0.454 53.496 54.000 -0.083 0.000 0.777 137 D CB 1.363 42.138 40.800 -0.043 0.000 1.339 137 D HN -0.153 nan 8.370 nan 0.000 0.422 138 L N 1.285 122.585 121.223 0.129 0.000 2.431 138 L HA 0.490 4.830 4.340 -0.000 0.000 0.266 138 L C -0.313 176.491 176.870 -0.109 0.000 0.978 138 L CA -0.892 53.932 54.840 -0.026 0.000 0.822 138 L CB 2.280 44.262 42.059 -0.128 0.000 1.310 138 L HN 0.186 nan 8.230 nan 0.000 0.409 139 R N 4.348 124.545 120.500 -0.504 0.000 2.205 139 R HA 0.362 4.702 4.340 -0.000 0.000 0.342 139 R C -0.890 175.201 176.300 -0.349 0.000 1.058 139 R CA -0.616 55.194 56.100 -0.484 0.000 0.904 139 R CB 0.343 30.162 30.300 -0.801 0.000 1.089 139 R HN 0.425 nan 8.270 nan 0.000 0.471 140 I N 7.729 128.103 120.570 -0.328 0.000 2.301 140 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 140 I C -1.932 174.041 176.117 -0.239 0.000 1.046 140 I CA -2.775 58.365 61.300 -0.267 0.000 1.282 140 I CB 0.882 38.689 38.000 -0.322 0.000 1.409 140 I HN 0.243 nan 8.210 nan 0.000 0.484 141 P HA 0.223 nan 4.420 nan 0.000 0.275 141 P C -2.240 175.048 177.300 -0.020 0.000 1.228 141 P CA -1.468 61.587 63.100 -0.076 0.000 0.786 141 P CB 0.441 32.122 31.700 -0.031 0.000 0.927 142 P HA -0.228 nan 4.420 nan 0.000 0.217 142 P C 1.491 178.836 177.300 0.075 0.000 1.151 142 P CA 2.367 65.486 63.100 0.032 0.000 0.849 142 P CB -0.472 31.252 31.700 0.040 0.000 0.787 143 A N -2.303 120.567 122.820 0.083 0.000 2.019 143 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 143 A C 2.183 179.883 177.584 0.193 0.000 1.164 143 A CA 1.325 53.429 52.037 0.112 0.000 0.644 143 A CB -1.581 17.476 19.000 0.094 0.000 0.805 143 A HN 0.159 nan 8.150 nan 0.000 0.449 144 Y N -0.090 120.239 120.300 0.048 0.000 2.301 144 Y HA -0.002 4.548 4.550 -0.000 0.000 0.295 144 Y C 2.365 178.409 175.900 0.240 0.000 1.119 144 Y CA 0.915 59.078 58.100 0.104 0.000 1.162 144 Y CB -0.319 38.163 38.460 0.038 0.000 1.046 144 Y HN 0.045 nan 8.280 nan 0.000 0.538 145 V N 0.889 120.884 119.914 0.135 0.000 2.324 145 V HA -0.355 3.765 4.120 -0.000 0.000 0.250 145 V C 2.297 178.506 176.094 0.192 0.000 1.060 145 V CA 2.192 64.567 62.300 0.125 0.000 1.042 145 V CB -0.558 31.317 31.823 0.086 0.000 0.650 145 V HN 0.254 nan 8.190 nan 0.000 0.450 146 K N 0.515 120.991 120.400 0.127 0.000 2.360 146 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 146 K C 2.117 178.745 176.600 0.046 0.000 1.046 146 K CA 1.622 57.964 56.287 0.092 0.000 0.945 146 K CB -0.852 31.692 32.500 0.073 0.000 0.750 146 K HN 0.783 nan 8.250 nan 0.000 0.464 147 T N -2.006 112.542 114.554 -0.011 0.000 3.118 147 T HA 0.038 4.388 4.350 -0.000 0.000 0.260 147 T C 0.589 175.086 174.700 -0.338 0.000 1.139 147 T CA 0.000 61.985 62.100 -0.192 0.000 1.085 147 T CB -0.240 68.440 68.868 -0.314 0.000 0.934 147 T HN -0.148 nan 8.240 nan 0.000 0.518 148 F N 0.509 120.379 119.950 -0.134 0.000 2.421 148 F HA 0.522 5.049 4.527 -0.000 0.000 0.337 148 F C 1.374 177.137 175.800 -0.062 0.000 1.105 148 F CA -1.301 56.632 58.000 -0.112 0.000 1.049 148 F CB 1.534 40.456 39.000 -0.130 0.000 1.139 148 F HN -0.266 nan 8.300 nan 0.000 0.479 149 V N 2.306 122.278 119.914 0.097 0.000 2.343 149 V HA -0.012 4.108 4.120 -0.000 0.000 0.247 149 V C 1.367 177.494 176.094 0.055 0.000 1.051 149 V CA 1.615 63.944 62.300 0.048 0.000 1.036 149 V CB -1.332 30.500 31.823 0.014 0.000 0.654 149 V HN 1.159 nan 8.190 nan 0.000 0.451 153 H N -0.894 118.218 119.070 0.071 0.000 1.855 153 H HA 0.475 5.031 4.556 -0.000 0.000 0.178 153 H C 1.020 176.382 175.328 0.056 0.000 0.923 153 H CA 1.112 57.225 56.048 0.108 0.000 0.993 153 H CB 0.513 30.439 29.762 0.273 0.000 1.078 153 H HN 0.290 nan 8.280 nan 0.000 0.349 154 G N 1.257 110.136 108.800 0.133 0.000 2.756 154 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.678 154 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.678 154 G C 0.795 175.718 174.900 0.039 0.000 1.349 154 G CA -0.023 45.101 45.100 0.040 0.000 0.847 154 G HN 0.207 nan 8.290 nan 0.000 0.548 155 I N 0.286 120.860 120.570 0.006 0.000 2.163 155 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 155 I C 2.947 179.085 176.117 0.035 0.000 1.085 155 I CA 2.446 63.747 61.300 0.002 0.000 1.347 155 I CB -0.216 37.783 38.000 -0.003 0.000 1.044 155 I HN 0.766 nan 8.210 nan 0.000 0.408 156 Q N 0.942 120.779 119.800 0.062 0.000 2.050 156 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 156 Q C 2.341 178.414 176.000 0.123 0.000 0.980 156 Q CA 2.224 58.085 55.803 0.097 0.000 0.840 156 Q CB -0.046 28.745 28.738 0.088 0.000 0.898 156 Q HN 0.378 nan 8.270 nan 0.000 0.424 157 V N 1.406 121.400 119.914 0.134 0.000 2.427 157 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 157 V C 2.340 178.555 176.094 0.201 0.000 1.051 157 V CA 2.126 64.536 62.300 0.183 0.000 1.048 157 V CB -0.715 31.256 31.823 0.246 0.000 0.666 157 V HN 0.479 nan 8.190 nan 0.000 0.456 158 E N 0.377 120.639 120.200 0.104 0.000 2.058 158 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 158 E C 2.507 179.097 176.600 -0.017 0.000 0.997 158 E CA 1.409 57.736 56.400 -0.122 0.000 0.801 158 E CB -0.064 29.354 29.700 -0.470 0.000 0.746 158 E HN 0.502 nan 8.360 nan 0.000 0.450 159 R N 0.367 120.856 120.500 -0.018 0.000 2.091 159 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 159 R C 2.018 178.249 176.300 -0.116 0.000 1.136 159 R CA 1.552 57.589 56.100 -0.105 0.000 0.959 159 R CB -0.205 30.079 30.300 -0.026 0.000 0.856 159 R HN 0.277 nan 8.270 nan 0.000 0.437 160 D N 0.479 120.947 120.400 0.114 0.000 2.117 160 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 160 D C 1.723 178.107 176.300 0.139 0.000 0.982 160 D CA 1.252 55.373 54.000 0.200 0.000 0.828 160 D CB 0.002 40.928 40.800 0.210 0.000 0.967 160 D HN 0.200 nan 8.370 nan 0.000 0.464 161 K N 0.108 120.607 120.400 0.164 0.000 2.103 161 K HA 0.029 4.348 4.320 -0.000 0.000 0.204 161 K C 2.163 178.845 176.600 0.138 0.000 1.052 161 K CA 0.471 56.849 56.287 0.152 0.000 0.945 161 K CB 0.042 32.644 32.500 0.171 0.000 0.722 161 K HN 0.133 nan 8.250 nan 0.000 0.443 162 L N 0.478 121.788 121.223 0.145 0.000 2.418 162 L HA -0.015 4.325 4.340 -0.000 0.000 0.218 162 L C 0.618 177.456 176.870 -0.053 0.000 1.125 162 L CA 0.130 55.018 54.840 0.080 0.000 0.835 162 L CB -0.449 41.660 42.059 0.083 0.000 0.953 162 L HN 0.397 nan 8.230 nan 0.000 0.454 163 N N 1.333 119.949 118.700 -0.140 0.000 2.756 163 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 163 N C -0.550 174.722 175.510 -0.398 0.000 1.062 163 N CA 0.406 53.335 53.050 -0.200 0.000 0.696 163 N CB -0.408 38.086 38.487 0.012 0.000 0.946 163 N HN 0.371 nan 8.380 nan 0.000 0.548 164 K N 1.562 121.534 120.400 -0.713 0.000 2.502 164 K HA 0.393 4.713 4.320 -0.000 0.000 0.254 164 K C -1.441 174.765 176.600 -0.658 0.000 0.947 164 K CA -0.357 55.630 56.287 -0.499 0.000 0.834 164 K CB 1.064 33.406 32.500 -0.263 0.000 1.112 164 K HN 0.120 nan 8.250 nan 0.000 0.427 165 Y N -0.630 119.677 120.300 0.013 0.000 2.562 165 Y HA 0.450 5.000 4.550 -0.000 0.000 0.345 165 Y C 1.042 176.947 175.900 0.009 0.000 1.045 165 Y CA -0.760 57.348 58.100 0.014 0.000 1.028 165 Y CB 2.500 40.970 38.460 0.017 0.000 1.297 165 Y HN 0.741 nan 8.280 nan 0.000 0.463 166 G N 1.290 110.199 108.800 0.180 0.000 2.175 166 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 166 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 166 G C -0.221 174.717 174.900 0.064 0.000 0.982 166 G CA 0.189 45.352 45.100 0.104 0.000 0.641 166 G HN 0.923 nan 8.290 nan 0.000 0.527 167 R N -1.369 119.163 120.500 0.054 0.000 2.712 167 R HA 0.622 4.962 4.340 -0.000 0.000 0.272 167 R C 0.382 176.698 176.300 0.026 0.000 1.032 167 R CA -0.500 55.621 56.100 0.035 0.000 0.874 167 R CB 0.116 30.429 30.300 0.022 0.000 1.256 167 R HN 1.021 nan 8.270 nan 0.000 0.468 168 G N 1.362 110.179 108.800 0.028 0.000 2.554 168 G HA2 0.328 4.288 3.960 -0.000 0.000 0.238 168 G HA3 0.328 4.288 3.960 -0.000 0.000 0.238 168 G C -0.161 174.742 174.900 0.005 0.000 1.259 168 G CA -0.755 44.355 45.100 0.017 0.000 0.843 168 G HN 0.386 nan 8.290 nan 0.000 0.582 169 L N 0.220 121.443 121.223 -0.000 0.000 2.399 169 L HA 0.431 4.771 4.340 -0.000 0.000 0.266 169 L C 0.224 177.122 176.870 0.046 0.000 1.114 169 L CA -0.515 54.332 54.840 0.012 0.000 0.804 169 L CB 1.063 43.175 42.059 0.089 0.000 1.146 169 L HN 0.226 nan 8.230 nan 0.000 0.451 170 L N 1.463 122.708 121.223 0.036 0.000 2.341 170 L HA 0.709 5.049 4.340 -0.000 0.000 0.278 170 L C 0.277 177.215 176.870 0.112 0.000 1.005 170 L CA -0.260 54.636 54.840 0.094 0.000 0.818 170 L CB 1.751 43.848 42.059 0.064 0.000 1.259 170 L HN 0.727 nan 8.230 nan 0.000 0.418 171 G N 0.869 109.754 108.800 0.142 0.000 3.015 171 G HA2 0.649 4.609 3.960 -0.000 0.000 0.281 171 G HA3 0.649 4.609 3.960 -0.000 0.000 0.281 171 G C -1.854 173.079 174.900 0.056 0.000 1.386 171 G CA -0.524 44.632 45.100 0.093 0.000 0.959 171 G HN 0.681 nan 8.290 nan 0.000 0.522 172 C N -0.127 119.152 119.300 -0.033 0.000 3.178 172 C HA 0.617 5.077 4.460 -0.000 0.000 0.428 172 C C -0.322 174.633 174.990 -0.058 0.000 0.967 172 C CA -0.489 58.526 59.018 -0.005 0.000 1.205 172 C CB 0.397 28.155 27.740 0.031 0.000 1.584 172 C HN 0.841 nan 8.230 nan 0.000 0.591 173 T N 7.126 121.670 114.554 -0.016 0.000 2.780 173 T HA 0.392 4.742 4.350 -0.000 0.000 0.294 173 T C 0.561 175.263 174.700 0.003 0.000 0.949 173 T CA -0.228 61.873 62.100 0.002 0.000 1.074 173 T CB 0.340 69.240 68.868 0.054 0.000 0.910 173 T HN 0.578 nan 8.240 nan 0.000 0.501 174 I N 4.072 124.632 120.570 -0.018 0.000 2.692 174 I HA 0.195 4.364 4.170 -0.000 0.000 0.284 174 I C 0.699 176.797 176.117 -0.033 0.000 1.159 174 I CA 0.168 61.397 61.300 -0.118 0.000 1.423 174 I CB -0.010 37.708 38.000 -0.470 0.000 1.380 174 I HN 0.459 nan 8.210 nan 0.000 0.580 175 K N 6.378 126.758 120.400 -0.033 0.000 2.443 175 K HA 0.569 4.889 4.320 -0.000 0.000 0.251 175 K C -2.415 174.190 176.600 0.009 0.000 0.972 175 K CA -1.608 54.691 56.287 0.020 0.000 0.833 175 K CB 1.458 33.982 32.500 0.039 0.000 1.317 175 K HN 0.282 nan 8.250 nan 0.000 0.441 176 P HA 0.109 nan 4.420 nan 0.000 0.270 176 P C 0.310 177.644 177.300 0.056 0.000 1.227 176 P CA -0.131 62.986 63.100 0.028 0.000 0.788 176 P CB 0.837 32.535 31.700 -0.003 0.000 0.926 177 K N -0.128 120.302 120.400 0.051 0.000 2.020 177 K HA -0.070 4.250 4.320 -0.000 0.000 0.212 177 K C 0.792 177.457 176.600 0.107 0.000 1.050 177 K CA 1.261 57.599 56.287 0.084 0.000 0.929 177 K CB -0.288 32.244 32.500 0.053 0.000 0.714 177 K HN 0.374 nan 8.250 nan 0.000 0.443 178 L N -1.973 119.244 121.223 -0.010 0.000 2.333 178 L HA 0.416 4.756 4.340 -0.000 0.000 0.263 178 L C 0.725 177.283 176.870 -0.520 0.000 1.014 178 L CA -0.333 54.391 54.840 -0.193 0.000 0.820 178 L CB 2.224 44.195 42.059 -0.148 0.000 1.352 178 L HN 0.493 nan 8.230 nan 0.000 0.421 179 G N 1.114 109.128 108.800 -1.310 0.000 2.231 179 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.206 179 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.206 179 G C -0.152 174.560 174.900 -0.313 0.000 0.996 179 G CA -0.581 43.965 45.100 -0.925 0.000 0.645 179 G HN 0.315 nan 8.290 nan 0.000 0.498 180 L N 2.529 123.728 121.223 -0.041 0.000 2.371 180 L HA 0.531 4.871 4.340 -0.000 0.000 0.272 180 L C 1.517 178.586 176.870 0.332 0.000 1.124 180 L CA 0.024 54.972 54.840 0.181 0.000 0.816 180 L CB 1.383 43.612 42.059 0.284 0.000 1.129 180 L HN 0.474 nan 8.230 nan 0.000 0.448 181 S N 1.889 117.724 115.700 0.225 0.000 2.600 181 S HA 0.259 4.729 4.470 -0.000 0.000 0.265 181 S C 1.120 175.825 174.600 0.174 0.000 1.325 181 S CA -0.146 58.169 58.200 0.191 0.000 1.002 181 S CB 1.550 64.805 63.200 0.091 0.000 0.921 181 S HN 0.712 nan 8.310 nan 0.000 0.554 182 A N 1.782 124.684 122.820 0.136 0.000 1.892 182 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 182 A C 2.129 179.703 177.584 -0.017 0.000 1.188 182 A CA 2.241 54.384 52.037 0.176 0.000 0.631 182 A CB -1.163 18.035 19.000 0.330 0.000 0.822 182 A HN 0.975 nan 8.150 nan 0.000 0.447 183 K N -0.013 120.142 120.400 -0.409 0.000 2.057 183 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 183 K C 1.696 178.105 176.600 -0.319 0.000 1.049 183 K CA 1.887 57.656 56.287 -0.863 0.000 0.931 183 K CB -0.267 31.747 32.500 -0.808 0.000 0.714 183 K HN 0.430 nan 8.250 nan 0.000 0.440 184 N N -0.441 118.191 118.700 -0.112 0.000 2.244 184 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 184 N C 1.507 177.041 175.510 0.041 0.000 1.016 184 N CA 0.981 54.020 53.050 -0.019 0.000 0.866 184 N CB -0.348 38.151 38.487 0.020 0.000 0.980 184 N HN 0.244 nan 8.380 nan 0.000 0.430 185 Y N 1.277 121.573 120.300 -0.008 0.000 2.128 185 Y HA -0.166 4.384 4.550 -0.000 0.000 0.284 185 Y C 2.463 178.368 175.900 0.009 0.000 1.154 185 Y CA 1.954 60.075 58.100 0.034 0.000 1.149 185 Y CB -0.658 37.851 38.460 0.082 0.000 0.976 185 Y HN 0.084 nan 8.280 nan 0.000 0.505 186 G N -0.896 107.989 108.800 0.140 0.000 2.408 186 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.217 186 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.217 186 G C 1.734 176.681 174.900 0.080 0.000 1.150 186 G CA 0.714 45.878 45.100 0.107 0.000 0.776 186 G HN 0.333 nan 8.290 nan 0.000 0.542 187 R N 0.603 121.125 120.500 0.036 0.000 2.083 187 R HA -0.026 4.314 4.340 -0.000 0.000 0.237 187 R C 2.789 179.131 176.300 0.071 0.000 1.137 187 R CA 1.709 57.852 56.100 0.072 0.000 0.951 187 R CB -0.458 29.851 30.300 0.015 0.000 0.851 187 R HN 0.251 nan 8.270 nan 0.000 0.434 188 A N 0.303 123.119 122.820 -0.007 0.000 1.933 188 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 188 A C 2.301 179.857 177.584 -0.046 0.000 1.175 188 A CA 1.561 53.568 52.037 -0.051 0.000 0.628 188 A CB -0.515 18.408 19.000 -0.128 0.000 0.814 188 A HN 0.251 nan 8.150 nan 0.000 0.444 189 V N -1.118 118.775 119.914 -0.034 0.000 2.295 189 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 189 V C 2.402 178.529 176.094 0.054 0.000 1.049 189 V CA 2.187 64.493 62.300 0.009 0.000 1.024 189 V CB -1.053 30.758 31.823 -0.020 0.000 0.648 189 V HN 0.759 nan 8.190 nan 0.000 0.447 190 Y N 1.470 121.761 120.300 -0.014 0.000 2.165 190 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 190 Y C 2.506 178.405 175.900 -0.002 0.000 1.155 190 Y CA 1.927 60.027 58.100 -0.000 0.000 1.164 190 Y CB -0.307 38.159 38.460 0.010 0.000 0.978 190 Y HN 0.293 nan 8.280 nan 0.000 0.513 191 E N -0.566 119.438 120.200 -0.326 0.000 2.150 191 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 191 E C 2.435 178.884 176.600 -0.253 0.000 0.985 191 E CA 1.225 57.382 56.400 -0.405 0.000 0.814 191 E CB -0.708 28.882 29.700 -0.183 0.000 0.752 191 E HN 0.555 nan 8.360 nan 0.000 0.466 192 C N 0.732 119.945 119.300 -0.144 0.000 2.462 192 C HA -0.045 4.415 4.460 -0.000 0.000 0.278 192 C C 2.854 177.783 174.990 -0.102 0.000 1.253 192 C CA 0.273 59.235 59.018 -0.094 0.000 1.713 192 C CB -1.146 26.568 27.740 -0.043 0.000 2.049 192 C HN 0.350 nan 8.230 nan 0.000 0.477 193 L N 1.431 122.603 121.223 -0.084 0.000 2.083 193 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 193 L C 2.913 179.730 176.870 -0.088 0.000 1.083 193 L CA 1.846 56.650 54.840 -0.060 0.000 0.752 193 L CB -0.747 41.311 42.059 -0.001 0.000 0.899 193 L HN 0.494 nan 8.230 nan 0.000 0.433 194 R N 0.426 120.825 120.500 -0.168 0.000 2.189 194 R HA -0.063 4.277 4.340 -0.000 0.000 0.223 194 R C 1.883 178.108 176.300 -0.124 0.000 1.092 194 R CA 1.292 57.296 56.100 -0.160 0.000 0.989 194 R CB -0.658 29.444 30.300 -0.330 0.000 0.876 194 R HN 0.261 nan 8.270 nan 0.000 0.457 195 G N -0.635 108.086 108.800 -0.132 0.000 2.880 195 G HA2 0.265 4.225 3.960 -0.000 0.000 0.209 195 G HA3 0.265 4.225 3.960 -0.000 0.000 0.209 195 G C 0.864 175.716 174.900 -0.079 0.000 1.157 195 G CA 0.255 45.292 45.100 -0.104 0.000 0.779 195 G HN 0.578 nan 8.290 nan 0.000 0.539 196 G N -0.745 108.011 108.800 -0.073 0.000 2.370 196 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.174 196 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.174 196 G C 0.240 175.097 174.900 -0.070 0.000 1.002 196 G CA -0.404 44.659 45.100 -0.062 0.000 0.730 196 G HN 0.308 nan 8.290 nan 0.000 0.497 197 L N 1.444 122.624 121.223 -0.072 0.000 2.397 197 L HA 0.359 4.698 4.340 -0.000 0.000 0.271 197 L C 1.090 177.882 176.870 -0.130 0.000 1.148 197 L CA -0.676 54.122 54.840 -0.071 0.000 0.825 197 L CB 0.634 42.671 42.059 -0.037 0.000 1.117 197 L HN 0.005 nan 8.230 nan 0.000 0.456 198 D N 1.508 121.777 120.400 -0.219 0.000 2.162 198 D HA 0.019 4.658 4.640 -0.000 0.000 0.203 198 D C -0.140 175.805 176.300 -0.591 0.000 0.967 198 D CA 1.569 55.278 54.000 -0.486 0.000 0.840 198 D CB 0.275 40.633 40.800 -0.737 0.000 0.972 198 D HN 0.141 nan 8.370 nan 0.000 0.482 199 F N -0.160 119.757 119.950 -0.055 0.000 2.599 199 F HA 0.301 4.828 4.527 -0.000 0.000 0.311 199 F C 0.569 176.218 175.800 -0.253 0.000 1.076 199 F CA -1.072 56.827 58.000 -0.167 0.000 0.937 199 F CB 1.789 40.632 39.000 -0.262 0.000 1.282 199 F HN -0.339 nan 8.300 nan 0.000 0.460 203 D N 1.215 121.751 120.400 0.227 0.000 2.400 203 D HA -0.033 4.607 4.640 -0.000 0.000 0.238 203 D C 1.579 177.876 176.300 -0.004 0.000 1.157 203 D CA 0.097 54.160 54.000 0.106 0.000 0.889 203 D CB 1.020 41.895 40.800 0.125 0.000 1.199 203 D HN 0.422 nan 8.370 nan 0.000 0.436 204 E N 2.611 122.688 120.200 -0.204 0.000 2.147 204 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 204 E C 0.747 177.240 176.600 -0.178 0.000 1.005 204 E CA 1.422 57.579 56.400 -0.406 0.000 0.810 204 E CB -0.426 28.656 29.700 -1.029 0.000 0.736 204 E HN 0.529 nan 8.360 nan 0.000 0.460 205 N N 0.962 119.611 118.700 -0.084 0.000 2.336 205 N HA 0.001 4.741 4.740 -0.000 0.000 0.189 205 N C 0.150 175.692 175.510 0.054 0.000 1.113 205 N CA -0.004 53.037 53.050 -0.016 0.000 0.858 205 N CB 0.012 38.501 38.487 0.004 0.000 0.970 205 N HN -0.032 nan 8.380 nan 0.000 0.471 206 V N 1.998 121.960 119.914 0.079 0.000 2.397 206 V HA 0.136 4.256 4.120 -0.000 0.000 0.262 206 V C 0.310 176.444 176.094 0.066 0.000 1.047 206 V CA -0.023 62.340 62.300 0.107 0.000 1.003 206 V CB -0.604 31.295 31.823 0.126 0.000 1.037 206 V HN 0.328 nan 8.190 nan 0.000 0.480 207 N N 2.638 121.361 118.700 0.037 0.000 2.833 207 N HA 0.249 4.989 4.740 -0.000 0.000 0.168 207 N C -0.236 175.294 175.510 0.033 0.000 1.383 207 N CA -0.400 52.667 53.050 0.028 0.000 1.103 207 N CB 0.602 39.081 38.487 -0.013 0.000 1.235 207 N HN 0.498 nan 8.380 nan 0.000 0.437 208 S N 0.222 115.916 115.700 -0.010 0.000 2.672 208 S HA 0.468 4.938 4.470 -0.000 0.000 0.291 208 S C -1.746 172.775 174.600 -0.131 0.000 1.145 208 S CA -0.395 57.803 58.200 -0.003 0.000 1.013 208 S CB 1.206 64.517 63.200 0.184 0.000 1.017 208 S HN 0.259 nan 8.310 nan 0.000 0.487 209 Q N 3.335 122.942 119.800 -0.322 0.000 2.501 209 Q HA 0.471 4.811 4.340 -0.000 0.000 0.288 209 Q C -2.093 173.642 176.000 -0.441 0.000 1.051 209 Q CA -1.803 53.734 55.803 -0.443 0.000 0.788 209 Q CB 1.770 30.051 28.738 -0.761 0.000 1.469 209 Q HN 0.261 nan 8.270 nan 0.000 0.416 210 P HA -0.195 nan 4.420 nan 0.000 0.216 210 P C 0.590 177.843 177.300 -0.079 0.000 1.150 210 P CA 1.443 64.483 63.100 -0.099 0.000 0.843 210 P CB 0.039 31.752 31.700 0.022 0.000 0.787 211 F N -2.685 117.278 119.950 0.022 0.000 2.558 211 F HA 0.255 4.782 4.527 -0.000 0.000 0.298 211 F C 0.996 176.812 175.800 0.027 0.000 1.119 211 F CA 0.199 58.215 58.000 0.026 0.000 1.451 211 F CB -0.549 38.471 39.000 0.033 0.000 1.091 211 F HN -0.181 nan 8.300 nan 0.000 0.563 212 M N 1.402 120.734 119.600 -0.447 0.000 2.331 212 M HA 0.327 4.807 4.480 -0.000 0.000 0.228 212 M C -1.437 174.698 176.300 -0.275 0.000 0.986 212 M CA -0.527 54.636 55.300 -0.228 0.000 0.972 212 M CB 0.989 33.553 32.600 -0.060 0.000 2.359 212 M HN -0.197 nan 8.290 nan 0.000 0.459 213 R N 3.863 124.264 120.500 -0.166 0.000 2.441 213 R HA 0.229 4.569 4.340 -0.000 0.000 0.284 213 R C 1.099 177.303 176.300 -0.161 0.000 1.070 213 R CA -0.184 55.814 56.100 -0.169 0.000 1.047 213 R CB 0.536 30.712 30.300 -0.207 0.000 1.016 213 R HN 0.938 nan 8.270 nan 0.000 0.477 214 W N 4.277 125.462 121.300 -0.191 0.000 2.338 214 W HA -0.166 4.494 4.660 -0.000 0.000 0.304 214 W C 1.070 177.399 176.519 -0.315 0.000 1.212 214 W CA 0.767 57.969 57.345 -0.239 0.000 1.264 214 W CB -0.443 28.794 29.460 -0.372 0.000 1.142 214 W HN 0.550 nan 8.180 nan 0.000 0.512 215 R N 0.958 120.693 120.500 -1.274 0.000 2.115 215 R HA -0.112 4.228 4.340 -0.000 0.000 0.226 215 R C 1.777 177.809 176.300 -0.446 0.000 1.100 215 R CA 1.712 57.090 56.100 -1.204 0.000 0.980 215 R CB -0.291 29.079 30.300 -1.550 0.000 0.875 215 R HN -0.028 nan 8.270 nan 0.000 0.445 216 D N 0.125 120.335 120.400 -0.316 0.000 2.097 216 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 216 D C 1.841 178.201 176.300 0.101 0.000 0.989 216 D CA 1.056 54.992 54.000 -0.107 0.000 0.827 216 D CB -0.199 40.603 40.800 0.004 0.000 0.966 216 D HN 0.227 nan 8.370 nan 0.000 0.456 217 R N -0.224 120.372 120.500 0.159 0.000 2.083 217 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 217 R C 2.252 178.756 176.300 0.340 0.000 1.137 217 R CA 1.122 57.383 56.100 0.268 0.000 0.951 217 R CB -0.370 30.040 30.300 0.184 0.000 0.851 217 R HN 0.028 nan 8.270 nan 0.000 0.434 218 F N 0.752 120.739 119.950 0.063 0.000 2.126 218 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 218 F C 2.138 177.951 175.800 0.022 0.000 1.096 218 F CA 1.014 59.067 58.000 0.088 0.000 1.255 218 F CB -0.787 38.311 39.000 0.163 0.000 0.997 218 F HN 0.063 nan 8.300 nan 0.000 0.479 219 L N -1.484 119.816 121.223 0.128 0.000 2.027 219 L HA -0.194 4.146 4.340 -0.000 0.000 0.206 219 L C 2.293 179.120 176.870 -0.070 0.000 1.074 219 L CA 1.563 56.372 54.840 -0.053 0.000 0.745 219 L CB -0.911 40.994 42.059 -0.256 0.000 0.898 219 L HN -0.046 nan 8.230 nan 0.000 0.433 220 F N -1.537 118.447 119.950 0.057 0.000 2.146 220 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 220 F C 2.407 178.219 175.800 0.020 0.000 1.096 220 F CA 1.091 59.116 58.000 0.042 0.000 1.275 220 F CB -1.020 38.012 39.000 0.055 0.000 1.008 220 F HN -0.185 nan 8.300 nan 0.000 0.480 221 V N -0.179 119.839 119.914 0.173 0.000 2.343 221 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 221 V C 2.583 178.655 176.094 -0.038 0.000 1.051 221 V CA 1.706 64.004 62.300 -0.005 0.000 1.036 221 V CB -1.297 30.415 31.823 -0.185 0.000 0.654 221 V HN 0.347 nan 8.190 nan 0.000 0.451 222 A N -0.568 122.242 122.820 -0.018 0.000 1.908 222 A HA -0.300 4.019 4.320 -0.000 0.000 0.218 222 A C 2.286 179.853 177.584 -0.027 0.000 1.181 222 A CA 2.106 54.095 52.037 -0.081 0.000 0.627 222 A CB -0.559 18.470 19.000 0.050 0.000 0.818 222 A HN 0.623 nan 8.150 nan 0.000 0.445 223 E N -0.262 119.991 120.200 0.087 0.000 2.085 223 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 223 E C 2.140 178.788 176.600 0.081 0.000 0.994 223 E CA 1.107 57.583 56.400 0.126 0.000 0.801 223 E CB -0.231 29.544 29.700 0.126 0.000 0.743 223 E HN 0.564 nan 8.360 nan 0.000 0.453 224 A N 0.871 123.729 122.820 0.064 0.000 1.898 224 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 224 A C 2.134 179.771 177.584 0.089 0.000 1.181 224 A CA 0.996 53.087 52.037 0.091 0.000 0.620 224 A CB -0.511 18.562 19.000 0.123 0.000 0.819 224 A HN 0.288 nan 8.150 nan 0.000 0.442 225 I N -1.590 118.960 120.570 -0.034 0.000 2.127 225 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 225 I C 2.337 178.419 176.117 -0.059 0.000 1.075 225 I CA 1.578 62.815 61.300 -0.106 0.000 1.334 225 I CB -0.456 37.360 38.000 -0.306 0.000 1.040 225 I HN 0.390 nan 8.210 nan 0.000 0.405 226 Y N 0.667 121.011 120.300 0.074 0.000 2.293 226 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 226 Y C 2.510 178.440 175.900 0.050 0.000 1.137 226 Y CA 0.992 59.124 58.100 0.054 0.000 1.202 226 Y CB -0.662 37.820 38.460 0.036 0.000 0.990 226 Y HN 0.110 nan 8.280 nan 0.000 0.537 227 K N 0.260 120.761 120.400 0.168 0.000 2.025 227 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 227 K C 2.318 179.038 176.600 0.200 0.000 1.049 227 K CA 1.137 57.478 56.287 0.091 0.000 0.933 227 K CB -0.247 32.172 32.500 -0.135 0.000 0.714 227 K HN 0.212 nan 8.250 nan 0.000 0.438 228 A N 1.074 124.065 122.820 0.285 0.000 1.933 228 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 228 A C 2.088 179.756 177.584 0.140 0.000 1.175 228 A CA 1.641 53.828 52.037 0.251 0.000 0.628 228 A CB -0.606 18.507 19.000 0.188 0.000 0.814 228 A HN 0.549 nan 8.150 nan 0.000 0.444 229 Q N -0.613 119.266 119.800 0.131 0.000 2.050 229 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 229 Q C 2.215 178.278 176.000 0.105 0.000 0.980 229 Q CA 1.608 57.478 55.803 0.111 0.000 0.840 229 Q CB -0.345 28.482 28.738 0.148 0.000 0.898 229 Q HN 0.610 nan 8.270 nan 0.000 0.424 230 A N 0.661 123.553 122.820 0.120 0.000 1.933 230 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 230 A C 1.875 179.507 177.584 0.079 0.000 1.175 230 A CA 1.700 53.790 52.037 0.089 0.000 0.628 230 A CB -0.635 18.413 19.000 0.080 0.000 0.814 230 A HN 0.616 nan 8.150 nan 0.000 0.444 231 E N -0.482 119.779 120.200 0.102 0.000 2.072 231 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 231 E C 2.034 178.674 176.600 0.066 0.000 0.982 231 E CA 1.749 58.207 56.400 0.097 0.000 0.803 231 E CB -0.066 29.727 29.700 0.155 0.000 0.755 231 E HN 0.730 nan 8.360 nan 0.000 0.453 232 T N -3.822 110.768 114.554 0.059 0.000 3.044 232 T HA 0.226 4.576 4.350 -0.000 0.000 0.255 232 T C 1.590 176.309 174.700 0.031 0.000 1.073 232 T CA 0.695 62.815 62.100 0.034 0.000 1.125 232 T CB 0.419 69.298 68.868 0.018 0.000 0.908 232 T HN 0.337 nan 8.240 nan 0.000 0.480 233 G N 1.255 110.078 108.800 0.039 0.000 2.179 233 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 233 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 233 G C -0.236 174.680 174.900 0.027 0.000 0.977 233 G CA 0.233 45.353 45.100 0.035 0.000 0.641 233 G HN 0.676 nan 8.290 nan 0.000 0.533 234 E N -0.287 119.923 120.200 0.018 0.000 2.202 234 E HA 0.529 4.879 4.350 -0.000 0.000 0.272 234 E C 0.296 176.896 176.600 0.001 0.000 0.951 234 E CA -1.040 55.359 56.400 -0.001 0.000 0.813 234 E CB 2.463 32.147 29.700 -0.027 0.000 1.151 234 E HN 0.073 nan 8.360 nan 0.000 0.398 235 V N 3.782 123.693 119.914 -0.005 0.000 2.599 235 V HA -0.023 4.097 4.120 -0.000 0.000 0.300 235 V C 0.287 176.361 176.094 -0.033 0.000 1.034 235 V CA 0.470 62.777 62.300 0.011 0.000 1.115 235 V CB -0.061 31.777 31.823 0.025 0.000 0.934 235 V HN 0.521 nan 8.190 nan 0.000 0.485 236 K N 3.120 123.524 120.400 0.007 0.000 2.340 236 K HA 0.837 5.157 4.320 -0.000 0.000 0.244 236 K C 0.015 176.664 176.600 0.082 0.000 0.973 236 K CA -0.434 55.844 56.287 -0.015 0.000 0.828 236 K CB 2.422 34.925 32.500 0.005 0.000 1.226 236 K HN 0.843 nan 8.250 nan 0.000 0.437 237 G N 0.138 109.047 108.800 0.181 0.000 2.692 237 G HA2 0.393 4.353 3.960 -0.000 0.000 0.291 237 G HA3 0.393 4.353 3.960 -0.000 0.000 0.291 237 G C -1.917 173.197 174.900 0.356 0.000 1.423 237 G CA -0.286 45.031 45.100 0.361 0.000 0.843 237 G HN 0.554 nan 8.290 nan 0.000 0.486 238 H N 0.409 119.562 119.070 0.139 0.000 2.877 238 H HA 0.331 4.887 4.556 -0.000 0.000 0.347 238 H C -1.150 174.207 175.328 0.048 0.000 1.042 238 H CA -0.583 55.471 56.048 0.011 0.000 1.276 238 H CB 1.416 31.175 29.762 -0.003 0.000 1.681 238 H HN 0.368 nan 8.280 nan 0.000 0.521 239 Y N 5.544 125.610 120.300 -0.390 0.000 2.674 239 Y HA 0.119 4.668 4.550 -0.000 0.000 0.354 239 Y C 0.660 176.458 175.900 -0.171 0.000 1.089 239 Y CA -0.570 57.365 58.100 -0.275 0.000 1.444 239 Y CB -0.589 37.657 38.460 -0.356 0.000 1.187 239 Y HN 0.324 nan 8.280 nan 0.000 0.523 240 L N 3.709 124.967 121.223 0.058 0.000 2.319 240 L HA 0.182 4.522 4.340 -0.000 0.000 0.280 240 L C 0.658 177.539 176.870 0.018 0.000 1.099 240 L CA -0.040 54.740 54.840 -0.101 0.000 0.828 240 L CB 0.466 42.093 42.059 -0.720 0.000 1.150 240 L HN 0.615 nan 8.230 nan 0.000 0.442 241 N N 1.821 120.612 118.700 0.152 0.000 2.420 241 N HA 0.192 4.932 4.740 -0.000 0.000 0.262 241 N C 0.548 176.198 175.510 0.234 0.000 1.144 241 N CA -0.094 53.068 53.050 0.186 0.000 0.952 241 N CB 1.092 39.672 38.487 0.155 0.000 1.081 241 N HN 0.774 nan 8.380 nan 0.000 0.480 242 A N 2.693 125.607 122.820 0.158 0.000 2.267 242 A HA 0.077 4.397 4.320 -0.000 0.000 0.213 242 A C 0.697 178.301 177.584 0.032 0.000 1.192 242 A CA 0.002 52.074 52.037 0.059 0.000 0.851 242 A CB 0.060 19.066 19.000 0.010 0.000 0.881 242 A HN 0.590 nan 8.150 nan 0.000 0.494 243 T N 1.797 116.424 114.554 0.121 0.000 2.905 243 T HA 0.437 4.787 4.350 -0.000 0.000 0.299 243 T C 0.214 174.906 174.700 -0.012 0.000 1.024 243 T CA 0.982 63.145 62.100 0.105 0.000 1.151 243 T CB 0.591 69.459 68.868 -0.000 0.000 0.987 243 T HN 0.767 nan 8.240 nan 0.000 0.535 244 A N 2.391 125.200 122.820 -0.020 0.000 2.581 244 A HA 0.792 5.112 4.320 -0.000 0.000 0.290 244 A C 1.268 178.820 177.584 -0.052 0.000 1.119 244 A CA -0.279 51.711 52.037 -0.078 0.000 0.670 244 A CB 0.538 19.444 19.000 -0.158 0.000 1.280 244 A HN 0.753 nan 8.150 nan 0.000 0.425 245 G N -0.725 108.039 108.800 -0.061 0.000 2.448 245 G HA2 0.340 4.300 3.960 -0.000 0.000 0.218 245 G HA3 0.340 4.300 3.960 -0.000 0.000 0.218 245 G C 0.691 175.567 174.900 -0.039 0.000 1.135 245 G CA 1.860 46.934 45.100 -0.044 0.000 0.784 245 G HN 1.678 nan 8.290 nan 0.000 0.543 246 T N -4.359 110.164 114.554 -0.053 0.000 2.896 246 T HA 0.301 4.651 4.350 -0.000 0.000 0.297 246 T C 0.871 175.533 174.700 -0.065 0.000 1.108 246 T CA -0.247 61.824 62.100 -0.048 0.000 1.004 246 T CB 1.378 70.219 68.868 -0.046 0.000 1.159 246 T HN -0.080 nan 8.240 nan 0.000 0.499 247 C N 0.714 119.980 119.300 -0.057 0.000 2.413 247 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 247 C C 2.619 177.548 174.990 -0.102 0.000 1.265 247 C CA 1.025 59.998 59.018 -0.075 0.000 1.752 247 C CB -1.335 26.372 27.740 -0.054 0.000 1.998 247 C HN 1.019 nan 8.230 nan 0.000 0.489 248 E N 0.743 120.891 120.200 -0.086 0.000 2.072 248 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 248 E C 2.247 178.770 176.600 -0.128 0.000 0.985 248 E CA 0.902 57.248 56.400 -0.091 0.000 0.801 248 E CB -0.267 29.397 29.700 -0.059 0.000 0.750 248 E HN 0.510 nan 8.360 nan 0.000 0.452 249 E N 0.267 120.384 120.200 -0.139 0.000 2.051 249 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 249 E C 2.029 178.443 176.600 -0.310 0.000 0.991 249 E CA 0.854 57.129 56.400 -0.210 0.000 0.799 249 E CB -0.318 29.272 29.700 -0.183 0.000 0.748 249 E HN 0.310 nan 8.360 nan 0.000 0.449 250 M N -0.214 119.242 119.600 -0.239 0.000 2.082 250 M HA -0.225 4.255 4.480 -0.000 0.000 0.258 250 M C 1.979 178.103 176.300 -0.294 0.000 1.069 250 M CA 1.524 56.676 55.300 -0.246 0.000 1.102 250 M CB -0.035 32.459 32.600 -0.177 0.000 1.336 250 M HN 0.040 nan 8.290 nan 0.000 0.404 251 M N 0.109 119.543 119.600 -0.277 0.000 2.117 251 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 251 M C 2.014 178.119 176.300 -0.325 0.000 1.065 251 M CA 1.759 56.852 55.300 -0.346 0.000 1.114 251 M CB -1.277 31.161 32.600 -0.270 0.000 1.361 251 M HN 0.276 nan 8.290 nan 0.000 0.408 252 K N -0.186 120.057 120.400 -0.262 0.000 2.063 252 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 252 K C 2.119 178.550 176.600 -0.282 0.000 1.048 252 K CA 1.479 57.646 56.287 -0.200 0.000 0.928 252 K CB 0.008 32.415 32.500 -0.154 0.000 0.713 252 K HN 0.286 nan 8.250 nan 0.000 0.442 253 R N -0.331 119.824 120.500 -0.575 0.000 2.075 253 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 253 R C 2.359 178.636 176.300 -0.038 0.000 1.126 253 R CA 1.155 56.875 56.100 -0.633 0.000 0.963 253 R CB -0.313 29.491 30.300 -0.825 0.000 0.858 253 R HN 0.175 nan 8.270 nan 0.000 0.435 254 A N 1.292 124.026 122.820 -0.142 0.000 1.902 254 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 254 A C 1.442 179.026 177.584 -0.000 0.000 1.181 254 A CA 0.906 52.883 52.037 -0.100 0.000 0.623 254 A CB -0.530 18.222 19.000 -0.414 0.000 0.818 254 A HN 0.055 nan 8.150 nan 0.000 0.443 258 K N 0.803 121.328 120.400 0.209 0.000 2.032 258 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 258 K C 1.467 178.153 176.600 0.143 0.000 1.048 258 K CA 2.024 58.416 56.287 0.174 0.000 0.927 258 K CB -0.188 32.448 32.500 0.226 0.000 0.712 258 K HN 0.621 nan 8.250 nan 0.000 0.441 259 E N 0.355 120.648 120.200 0.155 0.000 2.204 259 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 259 E C 1.878 178.553 176.600 0.125 0.000 0.989 259 E CA 0.685 57.160 56.400 0.125 0.000 0.824 259 E CB 0.044 29.815 29.700 0.118 0.000 0.756 259 E HN 0.341 nan 8.360 nan 0.000 0.477 260 L N -0.566 120.752 121.223 0.159 0.000 2.554 260 L HA 0.099 4.439 4.340 -0.000 0.000 0.226 260 L C 1.489 178.491 176.870 0.218 0.000 1.137 260 L CA 0.402 55.350 54.840 0.180 0.000 0.863 260 L CB 0.006 42.181 42.059 0.193 0.000 0.985 260 L HN 0.269 nan 8.230 nan 0.000 0.451 261 G N 0.595 109.498 108.800 0.171 0.000 2.155 261 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 261 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 261 G C 0.461 175.477 174.900 0.194 0.000 0.983 261 G CA 0.333 45.535 45.100 0.170 0.000 0.676 261 G HN 0.289 nan 8.290 nan 0.000 0.528 262 V N -1.812 118.191 119.914 0.147 0.000 2.924 262 V HA 0.594 4.714 4.120 -0.000 0.000 0.305 262 V C 0.139 176.265 176.094 0.054 0.000 1.073 262 V CA -0.631 61.710 62.300 0.068 0.000 1.098 262 V CB 1.046 32.872 31.823 0.004 0.000 1.000 262 V HN 0.073 nan 8.190 nan 0.000 0.484 263 P HA 0.200 nan 4.420 nan 0.000 0.222 263 P C 0.190 177.514 177.300 0.041 0.000 1.153 263 P CA 0.901 64.017 63.100 0.026 0.000 0.798 263 P CB 0.431 32.228 31.700 0.161 0.000 0.796 264 I N -0.305 120.333 120.570 0.114 0.000 2.692 264 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 264 I C -0.999 175.165 176.117 0.078 0.000 1.200 264 I CA -1.588 59.786 61.300 0.123 0.000 1.036 264 I CB 2.266 40.362 38.000 0.161 0.000 1.258 264 I HN -0.247 nan 8.210 nan 0.000 0.421 265 I N 4.701 125.302 120.570 0.051 0.000 3.067 265 I HA 0.696 4.866 4.170 -0.000 0.000 0.312 265 I C -0.855 175.285 176.117 0.039 0.000 1.073 265 I CA -0.943 60.385 61.300 0.048 0.000 1.016 265 I CB 2.149 40.187 38.000 0.064 0.000 1.227 265 I HN 0.713 nan 8.210 nan 0.000 0.456 266 M N 1.777 121.434 119.600 0.094 0.000 2.644 266 M HA 0.635 5.115 4.480 -0.000 0.000 0.304 266 M C -1.561 174.856 176.300 0.194 0.000 1.215 266 M CA -0.534 54.853 55.300 0.144 0.000 0.871 266 M CB 2.213 34.953 32.600 0.233 0.000 1.740 266 M HN 0.794 nan 8.290 nan 0.000 0.464 267 H N -0.166 118.939 119.070 0.059 0.000 2.954 267 H HA 0.438 4.994 4.556 -0.000 0.000 0.361 267 H C -1.959 173.411 175.328 0.070 0.000 1.122 267 H CA -0.517 55.553 56.048 0.037 0.000 1.217 267 H CB 1.727 31.495 29.762 0.010 0.000 1.776 267 H HN 0.767 nan 8.280 nan 0.000 0.533 268 D N 5.065 125.209 120.400 -0.427 0.000 2.422 268 D HA -0.002 4.638 4.640 -0.000 0.000 0.227 268 D C 0.778 176.764 176.300 -0.524 0.000 1.190 268 D CA -0.147 53.666 54.000 -0.311 0.000 0.905 268 D CB -0.075 40.575 40.800 -0.249 0.000 1.034 268 D HN 0.628 nan 8.370 nan 0.000 0.507 269 Y N 1.129 121.170 120.300 -0.432 0.000 2.352 269 Y HA -0.035 4.515 4.550 -0.000 0.000 0.292 269 Y C 1.356 176.968 175.900 -0.480 0.000 1.136 269 Y CA 0.802 58.664 58.100 -0.396 0.000 1.227 269 Y CB -0.470 37.839 38.460 -0.252 0.000 0.991 269 Y HN 0.222 nan 8.280 nan 0.000 0.545 270 L N 0.441 121.131 121.223 -0.888 0.000 2.162 270 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 270 L C 2.600 179.213 176.870 -0.428 0.000 1.086 270 L CA 1.472 55.840 54.840 -0.786 0.000 0.778 270 L CB -0.752 40.871 42.059 -0.726 0.000 0.928 270 L HN 0.413 nan 8.230 nan 0.000 0.446 271 T N -3.510 110.847 114.554 -0.329 0.000 2.978 271 T HA 0.010 4.360 4.350 -0.000 0.000 0.262 271 T C 1.915 176.500 174.700 -0.192 0.000 1.063 271 T CA 0.768 62.737 62.100 -0.218 0.000 1.140 271 T CB -0.514 68.252 68.868 -0.169 0.000 0.886 271 T HN 0.306 nan 8.240 nan 0.000 0.470 272 G N 1.485 110.135 108.800 -0.250 0.000 2.394 272 G HA2 0.420 4.380 3.960 -0.000 0.000 0.214 272 G HA3 0.420 4.380 3.960 -0.000 0.000 0.214 272 G C 0.875 175.743 174.900 -0.053 0.000 1.176 272 G CA 0.269 45.300 45.100 -0.115 0.000 0.786 272 G HN 1.250 nan 8.290 nan 0.000 0.533 273 G N -2.045 106.668 108.800 -0.145 0.000 2.587 273 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.686 273 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.686 273 G C 0.128 174.976 174.900 -0.087 0.000 1.236 273 G CA -0.153 44.847 45.100 -0.167 0.000 0.820 273 G HN 0.091 nan 8.290 nan 0.000 0.645 274 F N 0.612 120.563 119.950 0.002 0.000 2.171 274 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 274 F C 3.124 178.946 175.800 0.038 0.000 1.090 274 F CA 2.342 60.354 58.000 0.020 0.000 1.293 274 F CB -0.603 38.353 39.000 -0.074 0.000 1.013 274 F HN 0.561 nan 8.300 nan 0.000 0.486 275 T N -0.142 114.532 114.554 0.200 0.000 2.674 275 T HA -0.208 4.142 4.350 -0.000 0.000 0.265 275 T C 2.320 177.065 174.700 0.075 0.000 1.039 275 T CA 1.503 63.675 62.100 0.120 0.000 1.150 275 T CB -0.756 68.163 68.868 0.085 0.000 0.864 275 T HN 0.281 nan 8.240 nan 0.000 0.427 276 A N 1.945 124.800 122.820 0.059 0.000 1.933 276 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 276 A C 2.257 179.800 177.584 -0.068 0.000 1.175 276 A CA 1.671 53.707 52.037 -0.002 0.000 0.628 276 A CB -0.776 18.239 19.000 0.026 0.000 0.814 276 A HN 0.553 nan 8.150 nan 0.000 0.444 277 N N -0.588 118.143 118.700 0.051 0.000 2.142 277 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 277 N C 1.584 177.105 175.510 0.019 0.000 1.023 277 N CA 1.944 55.012 53.050 0.030 0.000 0.852 277 N CB -0.129 38.502 38.487 0.241 0.000 0.998 277 N HN 0.436 nan 8.380 nan 0.000 0.424 278 T N 0.049 114.652 114.554 0.081 0.000 2.746 278 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 278 T C 2.123 176.842 174.700 0.032 0.000 1.039 278 T CA 1.136 63.282 62.100 0.076 0.000 1.142 278 T CB -0.321 68.615 68.868 0.114 0.000 0.866 278 T HN 0.180 nan 8.240 nan 0.000 0.444 279 S N 1.281 116.989 115.700 0.012 0.000 2.365 279 S HA -0.088 4.382 4.470 -0.000 0.000 0.225 279 S C 1.939 176.537 174.600 -0.004 0.000 1.039 279 S CA 0.952 59.151 58.200 -0.001 0.000 1.033 279 S CB -0.537 62.648 63.200 -0.024 0.000 0.887 279 S HN 0.247 nan 8.310 nan 0.000 0.447 280 L N 1.649 122.829 121.223 -0.073 0.000 2.046 280 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 280 L C 2.362 179.241 176.870 0.015 0.000 1.077 280 L CA 1.867 56.658 54.840 -0.081 0.000 0.747 280 L CB -1.075 40.827 42.059 -0.262 0.000 0.896 280 L HN 0.257 nan 8.230 nan 0.000 0.432 281 A N -0.495 122.320 122.820 -0.007 0.000 1.933 281 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 281 A C 2.273 179.859 177.584 0.004 0.000 1.175 281 A CA 2.078 54.115 52.037 0.000 0.000 0.628 281 A CB -0.831 18.164 19.000 -0.008 0.000 0.814 281 A HN 0.502 nan 8.150 nan 0.000 0.444 282 I N -2.244 118.339 120.570 0.021 0.000 2.315 282 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 282 I C 2.411 178.541 176.117 0.021 0.000 1.117 282 I CA 1.458 62.763 61.300 0.009 0.000 1.404 282 I CB -0.328 37.683 38.000 0.018 0.000 1.071 282 I HN 0.540 nan 8.210 nan 0.000 0.419 283 Y N 0.945 121.221 120.300 -0.041 0.000 2.181 283 Y HA -0.325 4.225 4.550 -0.000 0.000 0.288 283 Y C 2.725 178.612 175.900 -0.021 0.000 1.146 283 Y CA 1.667 59.749 58.100 -0.031 0.000 1.164 283 Y CB -0.382 38.057 38.460 -0.035 0.000 0.982 283 Y HN 0.179 nan 8.280 nan 0.000 0.515 284 C N 0.266 119.631 119.300 0.108 0.000 2.429 284 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 284 C C 2.742 177.698 174.990 -0.056 0.000 1.262 284 C CA 1.481 60.534 59.018 0.059 0.000 1.733 284 C CB -1.258 26.546 27.740 0.106 0.000 2.010 284 C HN 0.588 nan 8.230 nan 0.000 0.483 285 R N 1.821 122.241 120.500 -0.132 0.000 2.083 285 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 285 R C 1.470 177.682 176.300 -0.146 0.000 1.137 285 R CA 2.107 58.084 56.100 -0.206 0.000 0.951 285 R CB -0.873 29.325 30.300 -0.169 0.000 0.851 285 R HN 0.443 nan 8.270 nan 0.000 0.434 286 D N -0.436 119.862 120.400 -0.171 0.000 2.312 286 D HA -0.037 4.603 4.640 -0.000 0.000 0.211 286 D C 0.489 176.649 176.300 -0.233 0.000 0.964 286 D CA 0.845 54.734 54.000 -0.186 0.000 0.877 286 D CB 0.007 40.688 40.800 -0.198 0.000 0.924 286 D HN 0.378 nan 8.370 nan 0.000 0.515 287 N N -0.682 117.840 118.700 -0.297 0.000 2.159 287 N HA 0.116 4.856 4.740 -0.000 0.000 0.217 287 N C 0.801 176.241 175.510 -0.117 0.000 1.223 287 N CA 0.366 53.254 53.050 -0.270 0.000 0.896 287 N CB 1.910 40.087 38.487 -0.517 0.000 1.064 287 N HN 0.059 nan 8.380 nan 0.000 0.518 288 G N 1.798 110.579 108.800 -0.032 0.000 2.221 288 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.265 288 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.265 288 G C -0.215 174.625 174.900 -0.101 0.000 1.041 288 G CA 0.072 45.180 45.100 0.014 0.000 0.807 288 G HN 0.231 nan 8.290 nan 0.000 0.502 289 L N -0.276 120.965 121.223 0.030 0.000 2.309 289 L HA 0.610 4.950 4.340 -0.000 0.000 0.282 289 L C 0.909 177.828 176.870 0.082 0.000 1.036 289 L CA -1.123 53.703 54.840 -0.023 0.000 0.806 289 L CB 0.983 43.096 42.059 0.091 0.000 1.220 289 L HN 0.144 nan 8.230 nan 0.000 0.429 290 F N 3.125 123.072 119.950 -0.005 0.000 2.459 290 F HA 0.176 4.703 4.527 -0.000 0.000 0.346 290 F C 0.162 175.909 175.800 -0.089 0.000 1.128 290 F CA -0.558 57.411 58.000 -0.051 0.000 1.268 290 F CB 0.961 39.847 39.000 -0.190 0.000 1.161 290 F HN 0.235 nan 8.300 nan 0.000 0.583 291 L N 3.919 125.194 121.223 0.086 0.000 2.345 291 L HA 0.304 4.644 4.340 -0.000 0.000 0.274 291 L C -0.978 175.761 176.870 -0.217 0.000 0.999 291 L CA -0.507 54.306 54.840 -0.044 0.000 0.849 291 L CB 0.553 42.614 42.059 0.002 0.000 1.220 291 L HN 0.504 nan 8.230 nan 0.000 0.422 292 H N 5.409 124.236 119.070 -0.405 0.000 2.562 292 H HA 0.534 5.090 4.556 -0.000 0.000 0.314 292 H C -0.777 174.445 175.328 -0.177 0.000 1.079 292 H CA -0.522 55.225 56.048 -0.502 0.000 1.349 292 H CB 0.711 29.876 29.762 -0.994 0.000 1.432 292 H HN 0.495 nan 8.280 nan 0.000 0.479 293 I N 5.834 126.079 120.570 -0.541 0.000 2.321 293 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 293 I C 0.283 176.246 176.117 -0.257 0.000 0.998 293 I CA -0.382 60.747 61.300 -0.285 0.000 1.227 293 I CB 0.759 38.578 38.000 -0.301 0.000 1.368 293 I HN 0.724 nan 8.210 nan 0.000 0.466 294 H N 7.573 126.568 119.070 -0.126 0.000 2.473 294 H HA 0.311 4.867 4.556 -0.000 0.000 0.327 294 H C 0.393 175.678 175.328 -0.071 0.000 1.105 294 H CA -0.393 55.534 56.048 -0.202 0.000 1.280 294 H CB 1.437 31.111 29.762 -0.145 0.000 1.450 294 H HN 0.589 nan 8.280 nan 0.000 0.492 295 R N 3.025 123.318 120.500 -0.345 0.000 2.515 295 R HA 0.401 4.741 4.340 -0.000 0.000 0.294 295 R C 0.214 176.526 176.300 0.019 0.000 1.021 295 R CA -0.378 55.702 56.100 -0.034 0.000 1.081 295 R CB 0.017 30.267 30.300 -0.084 0.000 1.263 295 R HN 0.396 nan 8.270 nan 0.000 0.557 296 A N 1.714 124.656 122.820 0.204 0.000 2.608 296 A HA -0.048 4.272 4.320 -0.000 0.000 0.246 296 A C 0.998 178.581 177.584 -0.001 0.000 0.998 296 A CA 1.198 53.340 52.037 0.175 0.000 0.796 296 A CB -0.278 18.791 19.000 0.115 0.000 0.895 296 A HN 0.860 nan 8.150 nan 0.000 0.508 297 M N 0.272 119.857 119.600 -0.025 0.000 2.995 297 M HA -0.316 4.164 4.480 -0.000 0.000 0.207 297 M C 1.143 177.381 176.300 -0.104 0.000 0.593 297 M CA 1.948 57.194 55.300 -0.091 0.000 0.791 297 M CB -1.997 30.533 32.600 -0.116 0.000 2.827 297 M HN 1.307 nan 8.290 nan 0.000 0.293 298 H N -0.669 118.332 119.070 -0.116 0.000 2.353 298 H HA 0.102 4.657 4.556 -0.000 0.000 0.298 298 H C 1.679 176.973 175.328 -0.058 0.000 1.103 298 H CA 2.233 58.241 56.048 -0.067 0.000 1.293 298 H CB -0.582 29.175 29.762 -0.009 0.000 1.372 298 H HN 0.508 nan 8.280 nan 0.000 0.501 299 A N 1.045 123.352 122.820 -0.854 0.000 2.119 299 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 299 A C 2.490 179.921 177.584 -0.256 0.000 1.153 299 A CA 0.910 52.586 52.037 -0.602 0.000 0.692 299 A CB -0.615 18.001 19.000 -0.640 0.000 0.799 299 A HN 0.362 nan 8.150 nan 0.000 0.458 300 V N -0.194 119.604 119.914 -0.195 0.000 2.490 300 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 300 V C 2.203 178.263 176.094 -0.056 0.000 1.061 300 V CA 2.168 64.407 62.300 -0.102 0.000 1.064 300 V CB -0.490 31.282 31.823 -0.085 0.000 0.670 300 V HN 0.624 nan 8.190 nan 0.000 0.461 301 I N 0.430 120.968 120.570 -0.054 0.000 2.927 301 I HA -0.006 4.164 4.170 -0.000 0.000 0.268 301 I C 1.697 177.818 176.117 0.007 0.000 1.153 301 I CA 1.049 62.342 61.300 -0.012 0.000 1.459 301 I CB -0.053 37.951 38.000 0.006 0.000 1.149 301 I HN 0.447 nan 8.210 nan 0.000 0.443 302 D N -0.386 120.010 120.400 -0.006 0.000 2.433 302 D HA -0.028 4.612 4.640 -0.000 0.000 0.211 302 D C 1.835 178.122 176.300 -0.022 0.000 1.114 302 D CA -0.023 53.980 54.000 0.006 0.000 0.837 302 D CB 0.046 40.885 40.800 0.066 0.000 0.984 302 D HN -0.058 nan 8.370 nan 0.000 0.505 303 R N 0.233 120.714 120.500 -0.032 0.000 2.062 303 R HA 0.053 4.393 4.340 -0.000 0.000 0.229 303 R C 0.433 176.750 176.300 0.028 0.000 1.128 303 R CA 1.107 57.192 56.100 -0.025 0.000 0.960 303 R CB -0.185 30.080 30.300 -0.058 0.000 0.855 303 R HN 0.023 nan 8.270 nan 0.000 0.432 304 Q N 0.725 120.555 119.800 0.050 0.000 2.286 304 Q HA 0.059 4.399 4.340 -0.000 0.000 0.257 304 Q C 0.405 176.471 176.000 0.111 0.000 0.941 304 Q CA 0.173 56.023 55.803 0.079 0.000 0.912 304 Q CB 1.286 30.077 28.738 0.089 0.000 1.192 304 Q HN 0.251 nan 8.270 nan 0.000 0.410 305 R N 2.472 123.038 120.500 0.109 0.000 2.105 305 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 305 R C 1.334 177.708 176.300 0.124 0.000 1.135 305 R CA 1.816 57.990 56.100 0.123 0.000 0.967 305 R CB 0.259 30.620 30.300 0.101 0.000 0.861 305 R HN 0.669 nan 8.270 nan 0.000 0.442 306 N N -1.087 117.690 118.700 0.128 0.000 2.415 306 N HA -0.109 4.631 4.740 -0.000 0.000 0.176 306 N C -0.347 175.293 175.510 0.216 0.000 1.042 306 N CA 0.811 53.945 53.050 0.140 0.000 0.902 306 N CB 0.095 38.652 38.487 0.116 0.000 0.986 306 N HN 0.281 nan 8.380 nan 0.000 0.447 307 H N -1.461 117.679 119.070 0.116 0.000 3.026 307 H HA 0.571 5.127 4.556 -0.000 0.000 0.352 307 H C 0.001 175.430 175.328 0.169 0.000 1.090 307 H CA 0.323 56.471 56.048 0.166 0.000 1.268 307 H CB 1.369 31.216 29.762 0.142 0.000 1.816 307 H HN 0.342 nan 8.280 nan 0.000 0.518 308 G N 2.614 111.381 108.800 -0.055 0.000 2.236 308 G HA2 0.029 3.989 3.960 -0.000 0.000 0.231 308 G HA3 0.029 3.989 3.960 -0.000 0.000 0.231 308 G C -1.617 173.287 174.900 0.008 0.000 1.334 308 G CA -0.322 44.762 45.100 -0.027 0.000 1.137 308 G HN 0.623 nan 8.290 nan 0.000 0.482 309 I N 1.016 121.584 120.570 -0.003 0.000 2.499 309 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 309 I C 0.172 176.335 176.117 0.077 0.000 1.048 309 I CA -0.876 60.436 61.300 0.020 0.000 1.062 309 I CB 1.987 39.965 38.000 -0.036 0.000 1.238 309 I HN 0.662 nan 8.210 nan 0.000 0.426 310 H N 4.870 123.957 119.070 0.029 0.000 2.871 310 H HA -0.017 4.539 4.556 -0.000 0.000 0.355 310 H C 0.496 175.880 175.328 0.093 0.000 1.092 310 H CA 0.693 56.791 56.048 0.084 0.000 1.420 310 H CB 1.018 30.823 29.762 0.072 0.000 1.400 310 H HN 0.657 nan 8.280 nan 0.000 0.604 311 F N 5.290 124.988 119.950 -0.419 0.000 2.202 311 F HA -0.229 4.298 4.527 -0.000 0.000 0.301 311 F C 2.601 178.322 175.800 -0.132 0.000 1.082 311 F CA 1.795 59.632 58.000 -0.272 0.000 1.313 311 F CB -0.120 38.576 39.000 -0.506 0.000 1.024 311 F HN 0.683 nan 8.300 nan 0.000 0.495 312 R N -0.322 120.230 120.500 0.087 0.000 2.127 312 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 312 R C 1.776 178.035 176.300 -0.067 0.000 1.134 312 R CA 1.936 58.049 56.100 0.022 0.000 0.975 312 R CB -1.408 29.100 30.300 0.348 0.000 0.865 312 R HN 0.303 nan 8.270 nan 0.000 0.447 313 V N 1.913 121.822 119.914 -0.008 0.000 2.379 313 V HA -0.148 3.971 4.120 -0.000 0.000 0.245 313 V C 2.477 178.596 176.094 0.041 0.000 1.044 313 V CA 1.441 63.745 62.300 0.007 0.000 1.036 313 V CB -0.397 31.415 31.823 -0.019 0.000 0.664 313 V HN 0.269 nan 8.190 nan 0.000 0.453 314 L N 0.301 121.509 121.223 -0.025 0.000 2.127 314 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 314 L C 2.655 179.440 176.870 -0.143 0.000 1.089 314 L CA 1.515 56.391 54.840 0.061 0.000 0.757 314 L CB -0.799 41.289 42.059 0.049 0.000 0.899 314 L HN 0.371 nan 8.230 nan 0.000 0.434 315 A N 0.008 122.469 122.820 -0.598 0.000 1.897 315 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 315 A C 2.356 179.831 177.584 -0.181 0.000 1.181 315 A CA 1.149 52.867 52.037 -0.532 0.000 0.620 315 A CB -0.212 18.350 19.000 -0.731 0.000 0.821 315 A HN 0.262 nan 8.150 nan 0.000 0.443 316 K N -0.149 120.233 120.400 -0.029 0.000 2.057 316 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 316 K C 2.303 178.960 176.600 0.096 0.000 1.049 316 K CA 1.111 57.508 56.287 0.184 0.000 0.931 316 K CB -0.318 32.324 32.500 0.237 0.000 0.714 316 K HN 0.426 nan 8.250 nan 0.000 0.440 317 A N 1.868 124.727 122.820 0.065 0.000 1.902 317 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 317 A C 2.049 179.628 177.584 -0.007 0.000 1.181 317 A CA 1.091 53.122 52.037 -0.010 0.000 0.623 317 A CB -0.559 18.444 19.000 0.005 0.000 0.818 317 A HN 0.250 nan 8.150 nan 0.000 0.443 318 L N -0.439 120.790 121.223 0.010 0.000 2.056 318 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 318 L C 2.489 179.232 176.870 -0.212 0.000 1.078 318 L CA 2.267 56.993 54.840 -0.190 0.000 0.749 318 L CB -0.796 40.891 42.059 -0.620 0.000 0.901 318 L HN 0.545 nan 8.230 nan 0.000 0.433 319 R N -0.513 119.849 120.500 -0.231 0.000 2.096 319 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 319 R C 2.305 178.458 176.300 -0.245 0.000 1.127 319 R CA 1.721 57.635 56.100 -0.310 0.000 0.968 319 R CB -0.100 29.865 30.300 -0.559 0.000 0.861 319 R HN 0.355 nan 8.270 nan 0.000 0.440 320 M N -0.845 118.619 119.600 -0.226 0.000 2.099 320 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 320 M C 2.500 178.690 176.300 -0.184 0.000 1.067 320 M CA 1.755 56.825 55.300 -0.382 0.000 1.124 320 M CB -0.244 31.811 32.600 -0.908 0.000 1.353 320 M HN 0.119 nan 8.290 nan 0.000 0.410 321 S N -0.293 115.351 115.700 -0.093 0.000 2.368 321 S HA 0.073 4.543 4.470 -0.000 0.000 0.225 321 S C 0.855 175.481 174.600 0.043 0.000 1.030 321 S CA 1.238 59.483 58.200 0.075 0.000 0.999 321 S CB -0.381 62.947 63.200 0.212 0.000 0.844 321 S HN 0.673 nan 8.310 nan 0.000 0.459 322 G N -1.490 107.286 108.800 -0.041 0.000 3.239 322 G HA2 0.421 4.381 3.960 -0.000 0.000 0.666 322 G HA3 0.421 4.381 3.960 -0.000 0.000 0.666 322 G C -0.323 174.515 174.900 -0.103 0.000 1.313 322 G CA -0.463 44.599 45.100 -0.064 0.000 1.001 322 G HN 1.035 nan 8.290 nan 0.000 0.573 323 G N 0.717 109.438 108.800 -0.131 0.000 2.691 323 G HA2 0.591 4.551 3.960 -0.000 0.000 0.298 323 G HA3 0.591 4.551 3.960 -0.000 0.000 0.298 323 G C -0.098 174.726 174.900 -0.128 0.000 1.471 323 G CA 0.176 45.188 45.100 -0.146 0.000 0.912 323 G HN 0.331 nan 8.290 nan 0.000 0.553 324 D N -0.147 120.184 120.400 -0.115 0.000 2.213 324 D HA 0.070 4.710 4.640 -0.000 0.000 0.205 324 D C 0.418 176.723 176.300 0.009 0.000 0.961 324 D CA 1.130 55.081 54.000 -0.082 0.000 0.853 324 D CB 0.308 41.037 40.800 -0.119 0.000 0.967 324 D HN 0.578 nan 8.370 nan 0.000 0.496 325 H N -0.887 118.025 119.070 -0.262 0.000 2.747 325 H HA 0.539 5.095 4.556 -0.000 0.000 0.371 325 H C -1.169 173.943 175.328 -0.361 0.000 1.161 325 H CA -1.062 54.803 56.048 -0.306 0.000 1.167 325 H CB 2.719 32.270 29.762 -0.351 0.000 1.732 325 H HN -0.132 nan 8.280 nan 0.000 0.544 326 L N 1.978 123.106 121.223 -0.158 0.000 2.464 326 L HA 0.223 4.563 4.340 -0.000 0.000 0.266 326 L C -0.777 176.050 176.870 -0.072 0.000 0.965 326 L CA -0.392 54.356 54.840 -0.153 0.000 0.833 326 L CB 1.522 43.503 42.059 -0.129 0.000 1.296 326 L HN 0.711 nan 8.230 nan 0.000 0.405 327 H N 2.737 121.673 119.070 -0.224 0.000 3.034 327 H HA 0.114 4.670 4.556 -0.000 0.000 0.324 327 H C 0.359 175.589 175.328 -0.164 0.000 1.015 327 H CA 0.868 56.790 56.048 -0.210 0.000 1.429 327 H CB 0.914 30.486 29.762 -0.317 0.000 1.429 327 H HN 0.778 nan 8.280 nan 0.000 0.585 328 S N 1.905 117.594 115.700 -0.019 0.000 2.578 328 S HA 0.292 4.762 4.470 -0.000 0.000 0.228 328 S C 1.000 175.704 174.600 0.172 0.000 1.022 328 S CA 0.084 58.394 58.200 0.184 0.000 0.967 328 S CB 1.052 64.461 63.200 0.348 0.000 0.914 328 S HN 1.086 nan 8.310 nan 0.000 0.515 329 G N 1.196 109.990 108.800 -0.010 0.000 2.746 329 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.685 329 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.685 329 G C 0.275 175.230 174.900 0.093 0.000 1.350 329 G CA 0.117 45.231 45.100 0.024 0.000 0.837 329 G HN 0.976 nan 8.290 nan 0.000 0.564 330 T N -3.055 111.529 114.554 0.049 0.000 2.971 330 T HA 0.443 4.793 4.350 -0.000 0.000 0.252 330 T C 1.882 176.646 174.700 0.106 0.000 1.022 330 T CA 1.339 63.478 62.100 0.065 0.000 0.980 330 T CB 0.415 69.211 68.868 -0.120 0.000 1.044 330 T HN 2.275 nan 8.240 nan 0.000 0.501 331 V N 0.898 120.847 119.914 0.058 0.000 0.489 331 V HA -0.337 3.783 4.120 -0.000 0.000 0.092 331 V C 2.083 178.181 176.094 0.006 0.000 2.367 331 V CA 2.042 64.356 62.300 0.023 0.000 3.630 331 V CB -1.985 29.833 31.823 -0.007 0.000 0.914 331 V HN 0.719 nan 8.190 nan 0.000 0.957 332 V N -1.049 118.841 119.914 -0.040 0.000 3.647 332 V HA 0.674 4.794 4.120 -0.000 0.000 0.279 332 V C 1.212 177.203 176.094 -0.171 0.000 1.314 332 V CA 1.296 63.552 62.300 -0.072 0.000 1.125 332 V CB -0.085 31.686 31.823 -0.086 0.000 0.907 332 V HN 0.920 nan 8.190 nan 0.000 0.434 333 G N 1.253 109.917 108.800 -0.227 0.000 2.574 333 G HA2 0.298 4.257 3.960 -0.000 0.000 0.248 333 G HA3 0.298 4.257 3.960 -0.000 0.000 0.248 333 G C 0.716 175.340 174.900 -0.459 0.000 1.422 333 G CA 0.008 44.903 45.100 -0.342 0.000 1.051 333 G HN 0.449 nan 8.290 nan 0.000 0.560 334 K N -1.164 118.732 120.400 -0.839 0.000 2.366 334 K HA 0.144 4.464 4.320 -0.000 0.000 0.198 334 K C 0.167 176.545 176.600 -0.369 0.000 1.044 334 K CA 0.384 56.102 56.287 -0.949 0.000 0.973 334 K CB -0.220 31.692 32.500 -0.980 0.000 0.767 334 K HN 0.177 nan 8.250 nan 0.000 0.475 335 L N 1.770 122.843 121.223 -0.250 0.000 2.334 335 L HA 0.304 4.644 4.340 -0.000 0.000 0.273 335 L C -0.054 176.773 176.870 -0.072 0.000 1.013 335 L CA -0.929 53.826 54.840 -0.141 0.000 0.816 335 L CB 1.840 43.832 42.059 -0.111 0.000 1.278 335 L HN 0.096 nan 8.230 nan 0.000 0.431 336 E N 0.829 121.003 120.200 -0.044 0.000 2.392 336 E HA 0.470 4.819 4.350 -0.000 0.000 0.264 336 E C -0.345 176.278 176.600 0.037 0.000 1.024 336 E CA -0.031 56.372 56.400 0.006 0.000 0.903 336 E CB 0.804 30.507 29.700 0.004 0.000 0.963 336 E HN 0.747 nan 8.360 nan 0.000 0.432 337 G N 4.157 112.997 108.800 0.066 0.000 1.974 337 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.303 337 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.303 337 G C -1.007 173.942 174.900 0.081 0.000 2.080 337 G CA -0.732 44.431 45.100 0.105 0.000 0.896 337 G HN 0.470 nan 8.290 nan 0.000 0.514 338 E N 2.214 122.471 120.200 0.095 0.000 2.392 338 E HA 0.104 4.454 4.350 -0.000 0.000 0.264 338 E C 1.515 178.116 176.600 0.002 0.000 1.024 338 E CA -0.494 55.941 56.400 0.058 0.000 0.903 338 E CB 0.963 30.709 29.700 0.078 0.000 0.963 338 E HN 0.587 nan 8.360 nan 0.000 0.432 339 R N 3.279 123.762 120.500 -0.027 0.000 2.115 339 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 339 R C 1.480 177.707 176.300 -0.122 0.000 1.133 339 R CA 1.930 57.979 56.100 -0.086 0.000 0.935 339 R CB 0.030 30.290 30.300 -0.067 0.000 0.853 339 R HN 0.514 nan 8.270 nan 0.000 0.433 340 E N 0.056 120.211 120.200 -0.075 0.000 2.072 340 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 340 E C 2.169 178.712 176.600 -0.095 0.000 0.985 340 E CA 1.066 57.417 56.400 -0.081 0.000 0.801 340 E CB -0.388 29.285 29.700 -0.046 0.000 0.750 340 E HN 0.219 nan 8.360 nan 0.000 0.452 341 V N 1.504 121.393 119.914 -0.042 0.000 2.324 341 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 341 V C 2.354 178.286 176.094 -0.271 0.000 1.060 341 V CA 2.307 64.613 62.300 0.010 0.000 1.042 341 V CB -0.856 31.092 31.823 0.209 0.000 0.650 341 V HN 0.299 nan 8.190 nan 0.000 0.450 342 T N 0.002 114.292 114.554 -0.440 0.000 2.770 342 T HA -0.052 4.298 4.350 -0.000 0.000 0.263 342 T C 1.888 176.096 174.700 -0.819 0.000 1.039 342 T CA 1.304 62.820 62.100 -0.974 0.000 1.142 342 T CB -0.263 68.342 68.868 -0.439 0.000 0.868 342 T HN 0.291 nan 8.240 nan 0.000 0.435 343 L N 0.804 121.760 121.223 -0.446 0.000 2.079 343 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 343 L C 2.938 179.679 176.870 -0.216 0.000 1.081 343 L CA 1.336 55.992 54.840 -0.307 0.000 0.752 343 L CB -1.053 40.875 42.059 -0.218 0.000 0.896 343 L HN 0.364 nan 8.230 nan 0.000 0.433 344 G N 1.109 109.790 108.800 -0.197 0.000 2.480 344 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.216 344 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.216 344 G C 1.271 176.194 174.900 0.039 0.000 1.200 344 G CA 1.122 46.186 45.100 -0.061 0.000 0.782 344 G HN 0.488 nan 8.290 nan 0.000 0.554 345 F N 0.574 120.604 119.950 0.133 0.000 2.558 345 F HA 0.269 4.795 4.527 -0.000 0.000 0.298 345 F C 2.156 178.039 175.800 0.138 0.000 1.119 345 F CA -0.061 58.034 58.000 0.158 0.000 1.451 345 F CB -0.851 38.286 39.000 0.228 0.000 1.091 345 F HN 0.002 nan 8.300 nan 0.000 0.563 346 V N 1.284 121.278 119.914 0.133 0.000 2.358 346 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 346 V C 2.153 178.320 176.094 0.121 0.000 1.047 346 V CA 2.293 64.694 62.300 0.169 0.000 1.035 346 V CB -0.671 31.190 31.823 0.063 0.000 0.658 346 V HN 0.216 nan 8.190 nan 0.000 0.452 347 D N 0.156 120.603 120.400 0.078 0.000 2.104 347 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 347 D C 2.113 178.496 176.300 0.139 0.000 0.994 347 D CA 1.260 55.313 54.000 0.088 0.000 0.830 347 D CB -0.328 40.513 40.800 0.068 0.000 0.959 347 D HN 0.329 nan 8.370 nan 0.000 0.452 348 L N -0.228 121.115 121.223 0.199 0.000 2.127 348 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 348 L C 2.469 179.428 176.870 0.149 0.000 1.089 348 L CA 0.863 55.884 54.840 0.301 0.000 0.757 348 L CB -0.272 41.989 42.059 0.337 0.000 0.899 348 L HN 0.063 nan 8.230 nan 0.000 0.434 349 M N -1.496 118.143 119.600 0.064 0.000 2.236 349 M HA -0.092 4.388 4.480 -0.000 0.000 0.266 349 M C 2.282 178.472 176.300 -0.184 0.000 1.070 349 M CA 1.497 56.739 55.300 -0.097 0.000 1.137 349 M CB -0.051 32.559 32.600 0.018 0.000 1.378 349 M HN 0.097 nan 8.290 nan 0.000 0.426 350 R N -0.477 119.981 120.500 -0.070 0.000 2.146 350 R HA 0.090 4.430 4.340 -0.000 0.000 0.206 350 R C -0.066 176.202 176.300 -0.054 0.000 1.049 350 R CA 0.351 56.415 56.100 -0.060 0.000 1.029 350 R CB 0.240 30.544 30.300 0.007 0.000 0.949 350 R HN 0.238 nan 8.270 nan 0.000 0.471 351 D N 0.133 120.536 120.400 0.006 0.000 2.312 351 D HA 0.006 4.646 4.640 -0.000 0.000 0.248 351 D C 0.267 176.657 176.300 0.151 0.000 1.086 351 D CA -0.075 53.977 54.000 0.086 0.000 0.948 351 D CB 1.295 42.177 40.800 0.138 0.000 1.162 351 D HN -0.105 nan 8.370 nan 0.000 0.446 352 D N -0.786 119.736 120.400 0.204 0.000 2.194 352 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 352 D C -0.635 175.928 176.300 0.438 0.000 0.964 352 D CA 0.741 54.921 54.000 0.299 0.000 0.846 352 D CB 0.241 41.169 40.800 0.214 0.000 0.962 352 D HN 0.314 nan 8.370 nan 0.000 0.490 353 Y N -0.353 120.071 120.300 0.206 0.000 2.362 353 Y HA 0.429 4.979 4.550 -0.000 0.000 0.326 353 Y C -1.680 174.299 175.900 0.132 0.000 1.083 353 Y CA -0.960 57.228 58.100 0.147 0.000 1.073 353 Y CB 1.617 40.131 38.460 0.090 0.000 1.211 353 Y HN -0.330 nan 8.280 nan 0.000 0.433 354 V N 6.002 125.826 119.914 -0.150 0.000 2.409 354 V HA 0.316 4.436 4.120 -0.000 0.000 0.290 354 V C -0.458 175.529 176.094 -0.179 0.000 1.017 354 V CA -1.004 61.266 62.300 -0.050 0.000 0.841 354 V CB 1.449 33.306 31.823 0.058 0.000 1.003 354 V HN 0.705 nan 8.190 nan 0.000 0.426 355 E N 2.889 123.050 120.200 -0.067 0.000 2.383 355 E HA 0.156 4.506 4.350 -0.000 0.000 0.264 355 E C 0.069 176.654 176.600 -0.025 0.000 1.050 355 E CA -0.509 55.863 56.400 -0.046 0.000 0.896 355 E CB 1.282 31.017 29.700 0.058 0.000 0.982 355 E HN 0.539 nan 8.360 nan 0.000 0.424 356 K N 2.027 122.416 120.400 -0.019 0.000 2.569 356 K HA -0.166 4.154 4.320 -0.000 0.000 0.280 356 K C -0.594 175.986 176.600 -0.034 0.000 0.984 356 K CA 0.874 57.150 56.287 -0.018 0.000 1.064 356 K CB 0.283 32.778 32.500 -0.010 0.000 0.866 356 K HN 0.383 nan 8.250 nan 0.000 0.492 357 D N 3.668 124.031 120.400 -0.061 0.000 2.362 357 D HA 0.122 4.762 4.640 -0.000 0.000 0.228 357 D C 0.197 176.427 176.300 -0.117 0.000 1.326 357 D CA -0.450 53.508 54.000 -0.069 0.000 0.927 357 D CB 0.525 41.302 40.800 -0.038 0.000 1.501 357 D HN 0.498 nan 8.370 nan 0.000 0.519 358 R N 0.682 121.078 120.500 -0.173 0.000 2.189 358 R HA -0.053 4.287 4.340 -0.000 0.000 0.223 358 R C 1.774 177.967 176.300 -0.178 0.000 1.092 358 R CA 1.099 57.040 56.100 -0.265 0.000 0.989 358 R CB -0.427 29.687 30.300 -0.310 0.000 0.876 358 R HN 0.479 nan 8.270 nan 0.000 0.457 359 S N 0.047 115.679 115.700 -0.113 0.000 2.555 359 S HA -0.014 4.455 4.470 -0.000 0.000 0.230 359 S C 1.494 176.056 174.600 -0.064 0.000 0.978 359 S CA 0.510 58.664 58.200 -0.078 0.000 0.934 359 S CB 0.039 63.204 63.200 -0.058 0.000 0.766 359 S HN 0.250 nan 8.310 nan 0.000 0.533 360 R N -0.093 120.367 120.500 -0.067 0.000 2.543 360 R HA 0.315 4.655 4.340 -0.000 0.000 0.323 360 R C 1.195 177.477 176.300 -0.031 0.000 1.002 360 R CA 0.315 56.386 56.100 -0.048 0.000 1.106 360 R CB 0.457 30.730 30.300 -0.046 0.000 1.280 360 R HN 0.496 nan 8.270 nan 0.000 0.549 361 G N 1.788 110.551 108.800 -0.061 0.000 2.148 361 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 361 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 361 G C 0.128 175.066 174.900 0.063 0.000 0.981 361 G CA -0.036 45.050 45.100 -0.023 0.000 0.670 361 G HN 0.257 nan 8.290 nan 0.000 0.528 362 I N 0.712 121.281 120.570 -0.002 0.000 2.308 362 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 362 I C 1.257 177.361 176.117 -0.022 0.000 1.078 362 I CA -0.831 60.502 61.300 0.055 0.000 1.292 362 I CB 0.467 38.489 38.000 0.037 0.000 1.423 362 I HN 0.061 nan 8.210 nan 0.000 0.493 363 Y N 5.351 125.529 120.300 -0.204 0.000 2.517 363 Y HA 0.201 4.751 4.550 -0.000 0.000 0.281 363 Y C 0.175 175.730 175.900 -0.576 0.000 1.125 363 Y CA 0.298 58.141 58.100 -0.429 0.000 1.283 363 Y CB -0.027 38.031 38.460 -0.671 0.000 1.042 363 Y HN 0.304 nan 8.280 nan 0.000 0.547 364 F N -1.792 118.253 119.950 0.159 0.000 2.588 364 F HA 0.375 4.902 4.527 -0.000 0.000 0.310 364 F C 0.200 175.982 175.800 -0.030 0.000 1.082 364 F CA -1.781 56.260 58.000 0.068 0.000 0.929 364 F CB 0.994 40.026 39.000 0.053 0.000 1.254 364 F HN -0.501 nan 8.300 nan 0.000 0.455 365 T N 1.878 116.510 114.554 0.130 0.000 2.853 365 T HA 0.221 4.571 4.350 -0.000 0.000 0.298 365 T C -0.407 174.189 174.700 -0.173 0.000 0.978 365 T CA 0.059 62.110 62.100 -0.080 0.000 1.152 365 T CB 0.449 69.259 68.868 -0.097 0.000 0.914 365 T HN 0.417 nan 8.240 nan 0.000 0.539 366 Q N 2.944 122.555 119.800 -0.315 0.000 2.341 366 Q HA 0.311 4.651 4.340 -0.000 0.000 0.268 366 Q C -1.371 174.313 176.000 -0.527 0.000 1.013 366 Q CA -0.657 54.901 55.803 -0.408 0.000 0.798 366 Q CB 1.144 29.668 28.738 -0.356 0.000 1.253 366 Q HN 0.478 nan 8.270 nan 0.000 0.457 367 D N 3.888 124.029 120.400 -0.431 0.000 2.329 367 D HA 0.253 4.893 4.640 -0.000 0.000 0.232 367 D C -1.051 175.134 176.300 -0.192 0.000 1.088 367 D CA -0.194 53.716 54.000 -0.150 0.000 0.835 367 D CB 0.413 41.252 40.800 0.064 0.000 1.078 367 D HN 0.466 nan 8.370 nan 0.000 0.495 371 M N 3.978 123.662 119.600 0.139 0.000 2.260 371 M HA 0.169 4.649 4.480 -0.000 0.000 0.348 371 M C -2.595 173.696 176.300 -0.016 0.000 1.342 371 M CA -0.736 54.610 55.300 0.078 0.000 1.040 371 M CB 0.255 32.937 32.600 0.137 0.000 1.810 371 M HN -0.140 nan 8.290 nan 0.000 0.453 372 P HA 0.114 nan 4.420 nan 0.000 0.267 372 P C -0.439 176.769 177.300 -0.153 0.000 1.200 372 P CA -0.092 62.971 63.100 -0.062 0.000 0.772 372 P CB 0.349 32.028 31.700 -0.035 0.000 0.855 373 G N 0.946 109.669 108.800 -0.128 0.000 2.507 373 G HA2 0.432 4.392 3.960 -0.000 0.000 0.271 373 G HA3 0.432 4.392 3.960 -0.000 0.000 0.271 373 G C -0.834 173.980 174.900 -0.144 0.000 1.189 373 G CA -0.400 44.595 45.100 -0.175 0.000 0.859 373 G HN 0.360 nan 8.290 nan 0.000 0.542 374 V N 2.563 122.375 119.914 -0.170 0.000 2.398 374 V HA 0.264 4.384 4.120 -0.000 0.000 0.286 374 V C 0.376 176.417 176.094 -0.089 0.000 1.026 374 V CA -0.733 61.488 62.300 -0.132 0.000 0.868 374 V CB 1.435 33.151 31.823 -0.177 0.000 0.982 374 V HN 0.815 nan 8.190 nan 0.000 0.443 375 M N 9.990 129.546 119.600 -0.074 0.000 2.307 375 M HA 0.271 4.751 4.480 -0.000 0.000 0.346 375 M C -2.275 173.929 176.300 -0.160 0.000 1.552 375 M CA -1.207 54.019 55.300 -0.125 0.000 1.116 375 M CB 0.462 32.937 32.600 -0.209 0.000 1.889 375 M HN 0.351 nan 8.290 nan 0.000 0.460 376 P HA 0.098 nan 4.420 nan 0.000 0.271 376 P C -1.235 175.894 177.300 -0.285 0.000 1.216 376 P CA -0.201 62.837 63.100 -0.103 0.000 0.771 376 P CB 0.622 32.359 31.700 0.061 0.000 0.864 377 V N 3.120 122.838 119.914 -0.326 0.000 2.378 377 V HA 0.488 4.607 4.120 -0.000 0.000 0.288 377 V C 0.490 176.270 176.094 -0.523 0.000 1.016 377 V CA -0.800 61.221 62.300 -0.463 0.000 0.840 377 V CB 1.165 32.675 31.823 -0.522 0.000 0.994 377 V HN 0.682 nan 8.190 nan 0.000 0.431 378 A N 3.915 126.368 122.820 -0.612 0.000 2.260 378 A HA 0.816 5.136 4.320 -0.000 0.000 0.308 378 A C 0.060 177.369 177.584 -0.457 0.000 1.254 378 A CA -0.233 51.466 52.037 -0.564 0.000 0.874 378 A CB 0.986 19.498 19.000 -0.815 0.000 1.153 378 A HN 0.853 nan 8.150 nan 0.000 0.527 379 S N 1.627 117.127 115.700 -0.333 0.000 2.543 379 S HA 0.716 5.186 4.470 -0.000 0.000 0.273 379 S C -0.550 173.940 174.600 -0.185 0.000 1.152 379 S CA 0.403 58.440 58.200 -0.272 0.000 0.910 379 S CB 1.174 64.279 63.200 -0.158 0.000 1.105 379 S HN 2.589 nan 8.310 nan 0.000 0.465 380 G N 1.899 110.573 108.800 -0.210 0.000 2.881 380 G HA2 0.453 4.412 3.960 -0.000 0.000 0.597 380 G HA3 0.453 4.412 3.960 -0.000 0.000 0.597 380 G C 0.808 175.546 174.900 -0.269 0.000 1.188 380 G CA 0.311 45.302 45.100 -0.180 0.000 1.218 380 G HN 2.145 nan 8.290 nan 0.000 0.544 381 G N 0.190 108.854 108.800 -0.226 0.000 2.176 381 G HA2 0.002 3.962 3.960 -0.000 0.000 0.252 381 G HA3 0.002 3.962 3.960 -0.000 0.000 0.252 381 G C 0.549 175.416 174.900 -0.055 0.000 1.024 381 G CA 0.914 45.872 45.100 -0.237 0.000 0.755 381 G HN 2.252 nan 8.290 nan 0.000 0.507 382 I N -2.078 118.442 120.570 -0.082 0.000 2.607 382 I HA 0.976 5.145 4.170 -0.000 0.000 0.305 382 I C 0.212 176.540 176.117 0.353 0.000 0.995 382 I CA -1.374 59.962 61.300 0.061 0.000 1.148 382 I CB 1.704 39.568 38.000 -0.227 0.000 1.323 382 I HN 0.350 nan 8.210 nan 0.000 0.461 383 H N 1.185 120.630 119.070 0.625 0.000 2.947 383 H HA 0.454 5.010 4.556 -0.000 0.000 0.290 383 H C 0.596 176.065 175.328 0.235 0.000 1.430 383 H CA -0.424 55.780 56.048 0.260 0.000 1.189 383 H CB 0.483 30.130 29.762 -0.192 0.000 1.875 383 H HN 0.348 nan 8.280 nan 0.000 0.568 384 V N -2.823 117.250 119.914 0.265 0.000 2.380 384 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 384 V C 1.388 177.485 176.094 0.004 0.000 1.063 384 V CA 1.873 64.172 62.300 -0.002 0.000 1.055 384 V CB -1.263 30.475 31.823 -0.142 0.000 0.657 384 V HN 0.771 nan 8.190 nan 0.000 0.455 385 W N -0.236 121.207 121.300 0.237 0.000 2.465 385 W HA 0.021 4.681 4.660 -0.000 0.000 0.268 385 W C 2.644 179.139 176.519 -0.041 0.000 1.242 385 W CA 1.181 58.569 57.345 0.073 0.000 1.248 385 W CB -0.509 29.020 29.460 0.115 0.000 1.118 385 W HN 0.344 nan 8.180 nan 0.000 0.587 386 H N -0.722 118.470 119.070 0.202 0.000 2.547 386 H HA -0.031 4.525 4.556 -0.000 0.000 0.272 386 H C 1.890 177.314 175.328 0.159 0.000 0.989 386 H CA 1.158 57.283 56.048 0.127 0.000 1.214 386 H CB -0.466 29.316 29.762 0.034 0.000 1.389 386 H HN 0.185 nan 8.280 nan 0.000 0.577 387 M N 1.472 121.225 119.600 0.254 0.000 2.073 387 M HA -0.079 4.401 4.480 -0.000 0.000 0.258 387 M C -0.945 175.453 176.300 0.163 0.000 1.070 387 M CA 1.627 57.049 55.300 0.204 0.000 1.103 387 M CB -0.923 31.733 32.600 0.094 0.000 1.321 387 M HN 0.047 nan 8.290 nan 0.000 0.405 388 P HA -0.117 nan 4.420 nan 0.000 0.215 388 P C 1.181 178.555 177.300 0.122 0.000 1.157 388 P CA 2.367 65.534 63.100 0.113 0.000 0.874 388 P CB -0.399 31.369 31.700 0.112 0.000 0.790 389 A N -0.844 122.065 122.820 0.148 0.000 1.940 389 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 389 A C 2.256 179.923 177.584 0.139 0.000 1.176 389 A CA 1.511 53.625 52.037 0.130 0.000 0.631 389 A CB -1.680 17.411 19.000 0.152 0.000 0.814 389 A HN 0.111 nan 8.150 nan 0.000 0.446 390 L N -0.686 120.656 121.223 0.198 0.000 2.027 390 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 390 L C 2.519 179.565 176.870 0.294 0.000 1.074 390 L CA 1.130 56.141 54.840 0.285 0.000 0.745 390 L CB -0.561 41.644 42.059 0.243 0.000 0.898 390 L HN 0.242 nan 8.230 nan 0.000 0.433 391 V N -0.388 119.640 119.914 0.190 0.000 2.407 391 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 391 V C 2.549 178.709 176.094 0.109 0.000 1.055 391 V CA 1.743 64.131 62.300 0.146 0.000 1.049 391 V CB -0.517 31.367 31.823 0.102 0.000 0.662 391 V HN 0.483 nan 8.190 nan 0.000 0.455 392 E N 0.216 120.465 120.200 0.080 0.000 2.107 392 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 392 E C 2.168 178.754 176.600 -0.024 0.000 0.982 392 E CA 1.284 57.702 56.400 0.031 0.000 0.809 392 E CB -0.037 29.680 29.700 0.027 0.000 0.756 392 E HN 0.612 nan 8.360 nan 0.000 0.459 393 I N -0.346 120.182 120.570 -0.069 0.000 2.233 393 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 393 I C 1.909 177.797 176.117 -0.381 0.000 1.093 393 I CA 1.070 62.190 61.300 -0.300 0.000 1.380 393 I CB -0.174 37.517 38.000 -0.516 0.000 1.067 393 I HN 0.026 nan 8.210 nan 0.000 0.413 394 F N 0.186 120.128 119.950 -0.014 0.000 2.505 394 F HA 0.339 4.866 4.527 -0.000 0.000 0.289 394 F C 1.618 177.413 175.800 -0.008 0.000 1.101 394 F CA 0.620 58.609 58.000 -0.018 0.000 1.446 394 F CB -0.557 38.428 39.000 -0.025 0.000 1.123 394 F HN 0.143 nan 8.300 nan 0.000 0.564 395 G N 0.750 109.646 108.800 0.159 0.000 2.642 395 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.231 395 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.231 395 G C 0.146 175.110 174.900 0.106 0.000 1.338 395 G CA 0.109 45.270 45.100 0.102 0.000 0.883 395 G HN 0.147 nan 8.290 nan 0.000 0.570 396 D N 0.510 120.955 120.400 0.075 0.000 2.234 396 D HA 0.079 4.719 4.640 -0.000 0.000 0.205 396 D C 0.883 177.211 176.300 0.047 0.000 0.962 396 D CA 1.081 55.117 54.000 0.060 0.000 0.855 396 D CB -0.085 40.749 40.800 0.056 0.000 0.951 396 D HN 0.360 nan 8.370 nan 0.000 0.500 397 D N 0.893 121.325 120.400 0.053 0.000 2.713 397 D HA 0.448 5.088 4.640 -0.000 0.000 0.229 397 D C -0.312 175.993 176.300 0.007 0.000 1.136 397 D CA 0.126 54.142 54.000 0.027 0.000 1.010 397 D CB 0.100 40.921 40.800 0.034 0.000 1.084 397 D HN 0.020 nan 8.370 nan 0.000 0.495 398 A N 0.132 122.929 122.820 -0.039 0.000 2.612 398 A HA 0.528 4.848 4.320 -0.000 0.000 0.293 398 A C -1.132 176.350 177.584 -0.170 0.000 1.075 398 A CA -0.753 51.200 52.037 -0.139 0.000 0.680 398 A CB 1.544 20.434 19.000 -0.182 0.000 1.279 398 A HN 0.374 nan 8.150 nan 0.000 0.411 399 C N 1.804 120.948 119.300 -0.260 0.000 2.329 399 C HA 0.777 5.237 4.460 -0.000 0.000 0.329 399 C C -0.720 174.125 174.990 -0.241 0.000 1.275 399 C CA -0.554 58.355 59.018 -0.182 0.000 1.726 399 C CB -1.006 26.623 27.740 -0.185 0.000 2.291 399 C HN 0.650 nan 8.230 nan 0.000 0.514 400 L N 6.498 127.637 121.223 -0.140 0.000 2.296 400 L HA 0.518 4.858 4.340 -0.000 0.000 0.286 400 L C -0.144 176.600 176.870 -0.211 0.000 1.023 400 L CA -0.135 54.573 54.840 -0.221 0.000 0.812 400 L CB 1.174 43.212 42.059 -0.035 0.000 1.223 400 L HN 0.630 nan 8.230 nan 0.000 0.421 401 Q N 3.522 123.044 119.800 -0.463 0.000 2.333 401 Q HA 0.533 4.872 4.340 -0.000 0.000 0.267 401 Q C -1.499 174.158 176.000 -0.572 0.000 1.012 401 Q CA -0.462 55.149 55.803 -0.321 0.000 0.824 401 Q CB 2.554 31.180 28.738 -0.187 0.000 1.290 401 Q HN 0.431 nan 8.270 nan 0.000 0.449 402 F N 0.908 120.833 119.950 -0.042 0.000 2.552 402 F HA 0.338 4.865 4.527 -0.000 0.000 0.369 402 F C 0.898 176.679 175.800 -0.031 0.000 1.112 402 F CA -0.691 57.284 58.000 -0.043 0.000 1.129 402 F CB 1.232 40.212 39.000 -0.035 0.000 1.360 402 F HN 0.749 nan 8.300 nan 0.000 0.473 403 G N 1.527 110.372 108.800 0.074 0.000 2.654 403 G HA2 0.037 3.997 3.960 -0.000 0.000 0.215 403 G HA3 0.037 3.997 3.960 -0.000 0.000 0.215 403 G C 1.786 176.734 174.900 0.081 0.000 1.310 403 G CA 0.621 45.758 45.100 0.061 0.000 0.866 403 G HN 0.728 nan 8.290 nan 0.000 0.558 404 G N 0.702 109.539 108.800 0.062 0.000 2.469 404 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.220 404 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.220 404 G C 1.691 176.623 174.900 0.053 0.000 1.136 404 G CA 1.424 46.573 45.100 0.082 0.000 0.759 404 G HN 0.746 nan 8.290 nan 0.000 0.562 405 G N -0.937 107.838 108.800 -0.041 0.000 2.708 405 G HA2 0.139 4.099 3.960 -0.000 0.000 0.210 405 G HA3 0.139 4.099 3.960 -0.000 0.000 0.210 405 G C 1.437 176.408 174.900 0.118 0.000 1.141 405 G CA 1.576 46.560 45.100 -0.193 0.000 0.788 405 G HN 0.429 nan 8.290 nan 0.000 0.531 406 T N 0.063 114.730 114.554 0.189 0.000 3.138 406 T HA 0.105 4.455 4.350 -0.000 0.000 0.245 406 T C 1.965 176.791 174.700 0.209 0.000 0.982 406 T CA -0.109 62.102 62.100 0.184 0.000 1.134 406 T CB -0.010 68.923 68.868 0.109 0.000 1.032 406 T HN 0.061 nan 8.240 nan 0.000 0.442 407 L N 1.510 122.832 121.223 0.166 0.000 2.552 407 L HA 0.279 4.619 4.340 -0.000 0.000 0.227 407 L C 2.231 179.223 176.870 0.204 0.000 1.146 407 L CA 0.732 55.658 54.840 0.144 0.000 0.858 407 L CB -0.192 41.916 42.059 0.083 0.000 0.969 407 L HN 0.351 nan 8.230 nan 0.000 0.451 408 G N -2.919 106.075 108.800 0.323 0.000 3.088 408 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.217 408 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.217 408 G C 0.541 175.661 174.900 0.365 0.000 1.159 408 G CA -0.289 45.056 45.100 0.408 0.000 0.760 408 G HN 0.274 nan 8.290 nan 0.000 0.550 409 H N 1.994 121.218 119.070 0.256 0.000 2.848 409 H HA 0.081 4.637 4.556 -0.000 0.000 0.341 409 H C -1.109 174.185 175.328 -0.058 0.000 1.060 409 H CA -1.101 54.950 56.048 0.005 0.000 1.444 409 H CB 2.021 31.802 29.762 0.031 0.000 1.446 409 H HN 0.015 nan 8.280 nan 0.000 0.583 410 P HA -0.128 nan 4.420 nan 0.000 0.225 410 P C 0.614 178.131 177.300 0.362 0.000 1.148 410 P CA 1.052 64.118 63.100 -0.056 0.000 0.779 410 P CB 0.098 31.660 31.700 -0.231 0.000 0.780 411 W N 0.198 121.682 121.300 0.308 0.000 3.127 411 W HA 0.511 5.171 4.660 -0.000 0.000 0.344 411 W C 1.095 177.667 176.519 0.089 0.000 1.151 411 W CA 0.408 57.859 57.345 0.178 0.000 1.765 411 W CB -0.517 29.041 29.460 0.163 0.000 1.085 411 W HN 0.049 nan 8.180 nan 0.000 0.596 412 G N 0.914 109.898 108.800 0.307 0.000 2.483 412 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.521 412 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.521 412 G C 0.587 175.523 174.900 0.061 0.000 1.278 412 G CA -0.162 45.024 45.100 0.144 0.000 0.965 412 G HN -0.046 nan 8.290 nan 0.000 0.504 413 N N -0.051 118.657 118.700 0.013 0.000 2.171 413 N HA 0.088 4.828 4.740 -0.000 0.000 0.184 413 N C 2.697 178.155 175.510 -0.087 0.000 1.021 413 N CA 2.363 55.397 53.050 -0.026 0.000 0.854 413 N CB -0.632 37.831 38.487 -0.040 0.000 0.994 413 N HN 1.041 nan 8.380 nan 0.000 0.426 414 A N 1.410 124.166 122.820 -0.106 0.000 1.902 414 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 414 A C -0.244 177.254 177.584 -0.143 0.000 1.181 414 A CA 1.255 53.213 52.037 -0.132 0.000 0.623 414 A CB -1.460 17.456 19.000 -0.139 0.000 0.818 414 A HN 0.222 nan 8.150 nan 0.000 0.443 415 P HA -0.056 nan 4.420 nan 0.000 0.217 415 P C 1.716 178.646 177.300 -0.617 0.000 1.150 415 P CA 1.585 64.507 63.100 -0.297 0.000 0.832 415 P CB -0.297 31.308 31.700 -0.158 0.000 0.787 416 G N 0.263 108.708 108.800 -0.591 0.000 2.418 416 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 416 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 416 G C 1.653 176.464 174.900 -0.149 0.000 1.158 416 G CA 0.955 45.870 45.100 -0.310 0.000 0.771 416 G HN 0.308 nan 8.290 nan 0.000 0.545 417 A N 1.173 123.914 122.820 -0.132 0.000 1.902 417 A HA 0.287 4.607 4.320 -0.000 0.000 0.217 417 A C 2.824 180.337 177.584 -0.117 0.000 1.181 417 A CA 2.251 54.226 52.037 -0.103 0.000 0.623 417 A CB -0.817 18.129 19.000 -0.090 0.000 0.818 417 A HN 0.794 nan 8.150 nan 0.000 0.443 418 A N -0.133 122.609 122.820 -0.131 0.000 1.933 418 A HA 0.156 4.476 4.320 -0.000 0.000 0.218 418 A C 2.493 180.016 177.584 -0.102 0.000 1.175 418 A CA 2.083 54.059 52.037 -0.101 0.000 0.628 418 A CB -0.984 17.960 19.000 -0.093 0.000 0.814 418 A HN 1.045 nan 8.150 nan 0.000 0.444 419 A N 0.309 123.045 122.820 -0.140 0.000 1.902 419 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 419 A C 1.903 179.405 177.584 -0.137 0.000 1.181 419 A CA 1.856 53.826 52.037 -0.113 0.000 0.623 419 A CB -0.848 18.113 19.000 -0.065 0.000 0.818 419 A HN 0.704 nan 8.150 nan 0.000 0.443 420 N N -1.212 117.372 118.700 -0.194 0.000 2.142 420 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 420 N C 1.977 177.363 175.510 -0.207 0.000 1.023 420 N CA 1.307 54.158 53.050 -0.331 0.000 0.852 420 N CB -0.129 38.057 38.487 -0.503 0.000 0.998 420 N HN 0.416 nan 8.380 nan 0.000 0.424 421 R N 1.188 121.614 120.500 -0.124 0.000 2.073 421 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 421 R C 1.771 178.051 176.300 -0.034 0.000 1.134 421 R CA 1.067 57.128 56.100 -0.066 0.000 0.952 421 R CB -0.796 29.475 30.300 -0.048 0.000 0.850 421 R HN 0.007 nan 8.270 nan 0.000 0.433 422 V N 1.020 120.926 119.914 -0.014 0.000 2.255 422 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 422 V C 2.393 178.488 176.094 0.001 0.000 1.051 422 V CA 2.131 64.458 62.300 0.045 0.000 1.018 422 V CB -1.132 30.760 31.823 0.115 0.000 0.641 422 V HN 0.560 nan 8.190 nan 0.000 0.445 423 A N -0.186 122.602 122.820 -0.053 0.000 1.883 423 A HA -0.243 4.076 4.320 -0.000 0.000 0.217 423 A C 2.198 179.754 177.584 -0.047 0.000 1.186 423 A CA 2.348 54.338 52.037 -0.078 0.000 0.624 423 A CB -0.672 18.242 19.000 -0.143 0.000 0.822 423 A HN 0.490 nan 8.150 nan 0.000 0.444 424 L N -0.070 121.126 121.223 -0.045 0.000 2.046 424 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 424 L C 2.188 179.057 176.870 -0.001 0.000 1.077 424 L CA 2.520 57.357 54.840 -0.005 0.000 0.747 424 L CB -0.568 41.495 42.059 0.007 0.000 0.896 424 L HN 0.519 nan 8.230 nan 0.000 0.432 425 E N -0.459 119.735 120.200 -0.010 0.000 2.152 425 E HA -0.152 4.197 4.350 -0.000 0.000 0.192 425 E C 2.162 178.746 176.600 -0.026 0.000 0.983 425 E CA 0.902 57.294 56.400 -0.013 0.000 0.818 425 E CB -0.243 29.450 29.700 -0.012 0.000 0.758 425 E HN 0.677 nan 8.360 nan 0.000 0.467 426 A N 0.853 123.653 122.820 -0.032 0.000 1.902 426 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 426 A C 2.423 179.990 177.584 -0.029 0.000 1.181 426 A CA 1.153 53.161 52.037 -0.048 0.000 0.623 426 A CB -0.817 18.156 19.000 -0.045 0.000 0.818 426 A HN 0.340 nan 8.150 nan 0.000 0.443 427 C N -1.177 118.117 119.300 -0.011 0.000 2.446 427 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 427 C C 3.052 178.049 174.990 0.011 0.000 1.275 427 C CA 1.494 60.517 59.018 0.008 0.000 1.727 427 C CB -1.458 26.299 27.740 0.028 0.000 2.010 427 C HN 0.648 nan 8.230 nan 0.000 0.486 428 T N 0.190 114.749 114.554 0.009 0.000 2.708 428 T HA -0.263 4.087 4.350 -0.000 0.000 0.266 428 T C 1.877 176.578 174.700 0.001 0.000 1.037 428 T CA 1.775 63.882 62.100 0.012 0.000 1.146 428 T CB -0.426 68.450 68.868 0.014 0.000 0.865 428 T HN 0.667 nan 8.240 nan 0.000 0.435 429 Q N 0.629 120.420 119.800 -0.014 0.000 2.096 429 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 429 Q C 2.487 178.474 176.000 -0.022 0.000 0.982 429 Q CA 1.636 57.423 55.803 -0.026 0.000 0.850 429 Q CB -0.316 28.391 28.738 -0.050 0.000 0.901 429 Q HN 0.536 nan 8.270 nan 0.000 0.422 430 A N 1.417 124.225 122.820 -0.020 0.000 1.877 430 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 430 A C 2.170 179.753 177.584 -0.002 0.000 1.186 430 A CA 1.560 53.590 52.037 -0.013 0.000 0.620 430 A CB -0.773 18.222 19.000 -0.008 0.000 0.822 430 A HN 0.436 nan 8.150 nan 0.000 0.443 431 R N 0.145 120.648 120.500 0.005 0.000 2.083 431 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 431 R C 1.845 178.149 176.300 0.006 0.000 1.137 431 R CA 1.982 58.089 56.100 0.010 0.000 0.951 431 R CB -0.575 29.736 30.300 0.018 0.000 0.851 431 R HN 0.748 nan 8.270 nan 0.000 0.434 432 N N 0.025 118.727 118.700 0.004 0.000 2.289 432 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 432 N C 1.026 176.534 175.510 -0.003 0.000 1.016 432 N CA 0.937 53.988 53.050 0.002 0.000 0.872 432 N CB 0.015 38.502 38.487 0.000 0.000 0.973 432 N HN 0.422 nan 8.380 nan 0.000 0.433 433 E N -0.387 119.809 120.200 -0.007 0.000 2.502 433 E HA 0.044 4.394 4.350 -0.000 0.000 0.194 433 E C 0.941 177.538 176.600 -0.005 0.000 1.062 433 E CA 0.097 56.491 56.400 -0.009 0.000 0.867 433 E CB 0.353 30.043 29.700 -0.016 0.000 0.888 433 E HN 0.457 nan 8.360 nan 0.000 0.510 434 G N 1.610 110.409 108.800 -0.001 0.000 2.179 434 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 434 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 434 G C 0.172 175.074 174.900 0.003 0.000 0.990 434 G CA -0.508 44.592 45.100 0.001 0.000 0.646 434 G HN 0.046 nan 8.290 nan 0.000 0.517 435 R N 0.790 121.292 120.500 0.004 0.000 2.543 435 R HA 0.316 4.656 4.340 -0.000 0.000 0.277 435 R C -0.772 175.535 176.300 0.012 0.000 1.074 435 R CA -0.420 55.685 56.100 0.007 0.000 1.076 435 R CB 0.728 31.032 30.300 0.007 0.000 0.993 435 R HN 0.214 nan 8.270 nan 0.000 0.459 436 D N 3.435 123.843 120.400 0.014 0.000 2.380 436 D HA 0.054 4.694 4.640 -0.000 0.000 0.230 436 D C 1.092 177.407 176.300 0.024 0.000 1.154 436 D CA -0.156 53.854 54.000 0.017 0.000 0.859 436 D CB 0.819 41.628 40.800 0.015 0.000 1.045 436 D HN 0.418 nan 8.370 nan 0.000 0.495 437 L N 3.166 124.405 121.223 0.028 0.000 2.201 437 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 437 L C 2.378 179.275 176.870 0.045 0.000 1.105 437 L CA 0.945 55.808 54.840 0.039 0.000 0.775 437 L CB -0.201 41.884 42.059 0.044 0.000 0.913 437 L HN 0.436 nan 8.230 nan 0.000 0.440 438 A N 0.028 122.868 122.820 0.034 0.000 1.969 438 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 438 A C 2.340 179.946 177.584 0.037 0.000 1.169 438 A CA 1.514 53.571 52.037 0.034 0.000 0.635 438 A CB -0.236 18.776 19.000 0.020 0.000 0.810 438 A HN 0.298 nan 8.150 nan 0.000 0.445 439 R N -1.014 119.506 120.500 0.033 0.000 2.167 439 R HA 0.171 4.511 4.340 -0.000 0.000 0.201 439 R C 1.240 177.564 176.300 0.040 0.000 1.024 439 R CA 1.001 57.120 56.100 0.032 0.000 1.053 439 R CB 0.145 30.459 30.300 0.023 0.000 0.987 439 R HN 0.542 nan 8.270 nan 0.000 0.493 440 E N -0.512 119.713 120.200 0.041 0.000 2.501 440 E HA 0.139 4.489 4.350 -0.000 0.000 0.201 440 E C 1.285 177.920 176.600 0.059 0.000 1.016 440 E CA 0.143 56.569 56.400 0.045 0.000 0.920 440 E CB 0.944 30.663 29.700 0.032 0.000 1.023 440 E HN 0.389 nan 8.360 nan 0.000 0.474 441 G N 1.441 110.284 108.800 0.072 0.000 2.446 441 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 441 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 441 G C 1.506 176.482 174.900 0.126 0.000 1.168 441 G CA 0.884 46.040 45.100 0.092 0.000 0.771 441 G HN 0.395 nan 8.290 nan 0.000 0.551 442 G N 0.720 109.616 108.800 0.158 0.000 2.440 442 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 442 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 442 G C 1.487 176.501 174.900 0.190 0.000 1.154 442 G CA 1.362 46.604 45.100 0.236 0.000 0.767 442 G HN 0.351 nan 8.290 nan 0.000 0.552 443 D N 0.186 120.656 120.400 0.116 0.000 2.117 443 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 443 D C 2.786 179.122 176.300 0.060 0.000 0.987 443 D CA 0.710 54.761 54.000 0.084 0.000 0.829 443 D CB -0.385 40.450 40.800 0.057 0.000 0.961 443 D HN 0.220 nan 8.370 nan 0.000 0.460 444 V N 1.653 121.596 119.914 0.048 0.000 2.295 444 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 444 V C 2.500 178.590 176.094 -0.006 0.000 1.049 444 V CA 0.976 63.287 62.300 0.017 0.000 1.024 444 V CB -0.241 31.591 31.823 0.015 0.000 0.648 444 V HN 0.155 nan 8.190 nan 0.000 0.447 445 I N 0.003 120.562 120.570 -0.018 0.000 2.163 445 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 445 I C 2.655 178.686 176.117 -0.144 0.000 1.085 445 I CA 1.696 62.908 61.300 -0.146 0.000 1.347 445 I CB -1.269 36.553 38.000 -0.297 0.000 1.044 445 I HN 0.314 nan 8.210 nan 0.000 0.408 446 R N 0.304 120.802 120.500 -0.004 0.000 2.091 446 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 446 R C 2.458 178.784 176.300 0.044 0.000 1.136 446 R CA 1.744 57.882 56.100 0.063 0.000 0.959 446 R CB -0.267 30.128 30.300 0.158 0.000 0.856 446 R HN 0.310 nan 8.270 nan 0.000 0.437 447 S N 0.496 116.220 115.700 0.040 0.000 2.382 447 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 447 S C 1.987 176.632 174.600 0.076 0.000 1.027 447 S CA 1.224 59.453 58.200 0.048 0.000 0.991 447 S CB -0.059 63.155 63.200 0.023 0.000 0.823 447 S HN 0.476 nan 8.310 nan 0.000 0.469 448 A N 0.616 123.464 122.820 0.046 0.000 1.930 448 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 448 A C 2.352 180.003 177.584 0.111 0.000 1.176 448 A CA 1.184 53.283 52.037 0.104 0.000 0.632 448 A CB -1.134 17.885 19.000 0.032 0.000 0.819 448 A HN 0.635 nan 8.150 nan 0.000 0.445 449 c N -0.175 118.422 118.600 -0.005 0.000 2.425 449 c HA -0.077 4.493 4.570 -0.000 0.000 0.277 449 c C 2.570 176.673 174.090 0.022 0.000 1.280 449 c CA 1.144 57.452 56.329 -0.034 0.000 1.744 449 c CB -1.107 41.353 42.510 -0.083 0.000 1.989 449 c HN 0.573 nan 8.230 nan 0.000 0.491 450 K N -0.791 119.650 120.400 0.069 0.000 2.148 450 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 450 K C 1.852 178.524 176.600 0.119 0.000 1.050 450 K CA 1.691 58.029 56.287 0.084 0.000 0.942 450 K CB -0.174 32.383 32.500 0.096 0.000 0.724 450 K HN 0.749 nan 8.250 nan 0.000 0.446 451 W N 1.049 122.339 121.300 -0.017 0.000 2.481 451 W HA 0.065 4.725 4.660 -0.000 0.000 0.293 451 W C 0.628 177.143 176.519 -0.007 0.000 1.201 451 W CA 0.496 57.835 57.345 -0.011 0.000 1.328 451 W CB 0.197 29.647 29.460 -0.016 0.000 1.112 451 W HN -0.262 nan 8.180 nan 0.000 0.546 452 S N 0.970 116.551 115.700 -0.199 0.000 2.438 452 S HA 0.298 4.768 4.470 -0.000 0.000 0.316 452 S C -1.581 172.897 174.600 -0.203 0.000 1.084 452 S CA -1.549 56.408 58.200 -0.404 0.000 1.107 452 S CB 1.311 64.378 63.200 -0.222 0.000 0.981 452 S HN -0.138 nan 8.310 nan 0.000 0.466 453 P HA -0.052 nan 4.420 nan 0.000 0.217 453 P C 0.890 178.119 177.300 -0.117 0.000 1.150 453 P CA 0.992 64.083 63.100 -0.015 0.000 0.832 453 P CB 0.195 31.981 31.700 0.142 0.000 0.787 454 E N -0.617 119.520 120.200 -0.104 0.000 2.051 454 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 454 E C 1.843 178.321 176.600 -0.202 0.000 0.991 454 E CA 0.840 57.101 56.400 -0.231 0.000 0.799 454 E CB -1.262 28.366 29.700 -0.120 0.000 0.748 454 E HN 0.108 nan 8.360 nan 0.000 0.449 455 L N 0.377 121.509 121.223 -0.152 0.000 2.056 455 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 455 L C 2.015 178.775 176.870 -0.183 0.000 1.078 455 L CA 1.938 56.697 54.840 -0.135 0.000 0.749 455 L CB -0.930 41.071 42.059 -0.097 0.000 0.901 455 L HN 0.109 nan 8.230 nan 0.000 0.433 456 A N -0.292 122.420 122.820 -0.179 0.000 1.908 456 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 456 A C 2.476 179.913 177.584 -0.245 0.000 1.181 456 A CA 2.005 53.946 52.037 -0.160 0.000 0.627 456 A CB -1.232 17.709 19.000 -0.100 0.000 0.818 456 A HN 0.571 nan 8.150 nan 0.000 0.445 457 A N -0.258 122.307 122.820 -0.426 0.000 1.908 457 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 457 A C 2.500 179.673 177.584 -0.685 0.000 1.181 457 A CA 2.270 53.913 52.037 -0.656 0.000 0.627 457 A CB -0.983 17.236 19.000 -1.301 0.000 0.818 457 A HN 1.075 nan 8.150 nan 0.000 0.445 458 A N -0.970 121.524 122.820 -0.544 0.000 1.873 458 A HA -0.139 4.180 4.320 -0.000 0.000 0.215 458 A C 2.308 179.782 177.584 -0.183 0.000 1.186 458 A CA 1.569 53.369 52.037 -0.396 0.000 0.616 458 A CB -1.332 17.690 19.000 0.036 0.000 0.823 458 A HN 0.606 nan 8.150 nan 0.000 0.442 459 c N -0.654 117.865 118.600 -0.134 0.000 2.401 459 c HA -0.126 4.444 4.570 -0.000 0.000 0.276 459 c C 2.678 176.932 174.090 0.272 0.000 1.233 459 c CA 1.265 57.630 56.329 0.059 0.000 1.753 459 c CB -1.171 41.285 42.510 -0.090 0.000 2.029 459 c HN 0.632 nan 8.230 nan 0.000 0.478 460 E N 0.361 120.553 120.200 -0.014 0.000 2.072 460 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 460 E C 2.230 178.733 176.600 -0.162 0.000 0.985 460 E CA 1.217 57.580 56.400 -0.062 0.000 0.801 460 E CB -0.074 29.546 29.700 -0.133 0.000 0.750 460 E HN 0.497 nan 8.360 nan 0.000 0.452 461 V N -0.069 119.616 119.914 -0.382 0.000 2.427 461 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 461 V C 1.437 177.238 176.094 -0.488 0.000 1.051 461 V CA 1.144 63.088 62.300 -0.594 0.000 1.048 461 V CB -0.261 30.905 31.823 -1.095 0.000 0.666 461 V HN 0.392 nan 8.190 nan 0.000 0.456 462 W N -0.435 120.791 121.300 -0.125 0.000 2.991 462 W HA 0.340 5.000 4.660 -0.000 0.000 0.391 462 W C 1.842 178.208 176.519 -0.254 0.000 1.054 462 W CA -0.952 56.221 57.345 -0.285 0.000 1.856 462 W CB -0.291 28.778 29.460 -0.651 0.000 1.132 462 W HN 0.251 nan 8.180 nan 0.000 0.601 463 K N 1.225 121.634 120.400 0.015 0.000 2.089 463 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 463 K C 1.237 177.620 176.600 -0.361 0.000 1.048 463 K CA 1.666 57.761 56.287 -0.320 0.000 0.926 463 K CB 0.282 32.659 32.500 -0.205 0.000 0.714 463 K HN -0.101 nan 8.250 nan 0.000 0.448 464 E N 0.297 120.386 120.200 -0.185 0.000 2.479 464 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 464 E C -0.008 176.524 176.600 -0.114 0.000 1.049 464 E CA 0.142 56.448 56.400 -0.157 0.000 0.870 464 E CB 0.347 29.976 29.700 -0.117 0.000 0.944 464 E HN 0.242 nan 8.360 nan 0.000 0.492 465 I N 1.814 122.348 120.570 -0.059 0.000 2.312 465 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 465 I C 0.303 176.421 176.117 0.001 0.000 1.031 465 I CA -0.122 61.157 61.300 -0.035 0.000 1.293 465 I CB 0.289 38.331 38.000 0.070 0.000 1.403 465 I HN -0.275 nan 8.210 nan 0.000 0.484 466 K N 5.348 125.612 120.400 -0.227 0.000 2.477 466 K HA 0.610 4.929 4.320 -0.000 0.000 0.255 466 K C -1.503 174.864 176.600 -0.389 0.000 0.952 466 K CA -0.551 55.657 56.287 -0.131 0.000 0.826 466 K CB 2.621 35.085 32.500 -0.060 0.000 1.331 466 K HN 0.173 nan 8.250 nan 0.000 0.437 467 F N 1.651 121.699 119.950 0.163 0.000 2.434 467 F HA 0.320 4.847 4.527 -0.000 0.000 0.367 467 F C -0.464 175.412 175.800 0.128 0.000 1.093 467 F CA -0.522 57.593 58.000 0.192 0.000 1.085 467 F CB 1.521 40.665 39.000 0.239 0.000 1.322 467 F HN 0.274 nan 8.300 nan 0.000 0.452 468 E N 3.758 123.958 120.200 -0.000 0.000 2.255 468 E HA 0.556 4.906 4.350 -0.000 0.000 0.256 468 E C -1.348 175.060 176.600 -0.321 0.000 0.887 468 E CA -0.470 55.892 56.400 -0.063 0.000 0.782 468 E CB 1.829 31.473 29.700 -0.093 0.000 1.214 468 E HN 0.328 nan 8.360 nan 0.000 0.417 469 F N 0.436 120.433 119.950 0.079 0.000 2.626 469 F HA 0.192 4.719 4.527 -0.000 0.000 0.311 469 F C 0.017 175.847 175.800 0.051 0.000 1.088 469 F CA -1.180 56.859 58.000 0.064 0.000 0.949 469 F CB 1.499 40.543 39.000 0.074 0.000 1.322 469 F HN 0.253 nan 8.300 nan 0.000 0.461 470 D N 1.060 121.607 120.400 0.246 0.000 2.487 470 D HA 0.101 4.741 4.640 -0.000 0.000 0.243 470 D C -0.401 175.982 176.300 0.140 0.000 1.154 470 D CA 0.544 54.635 54.000 0.150 0.000 0.876 470 D CB 0.740 41.611 40.800 0.118 0.000 1.161 470 D HN 0.415 nan 8.370 nan 0.000 0.478 471 T N 5.907 120.525 114.554 0.107 0.000 2.814 471 T HA 0.097 4.447 4.350 -0.000 0.000 0.297 471 T C 1.458 176.205 174.700 0.077 0.000 0.956 471 T CA -0.737 61.418 62.100 0.093 0.000 1.123 471 T CB 0.738 69.657 68.868 0.086 0.000 0.902 471 T HN 0.298 nan 8.240 nan 0.000 0.528 472 I N 1.816 122.427 120.570 0.067 0.000 2.296 472 I HA 0.011 4.181 4.170 -0.000 0.000 0.242 472 I C 1.454 177.617 176.117 0.076 0.000 1.087 472 I CA 0.908 62.244 61.300 0.060 0.000 1.393 472 I CB -0.730 37.293 38.000 0.038 0.000 1.093 472 I HN 0.574 nan 8.210 nan 0.000 0.421 473 D N 2.771 123.224 120.400 0.089 0.000 2.600 473 D HA 0.052 4.692 4.640 -0.000 0.000 0.226 473 D C 0.095 176.485 176.300 0.151 0.000 1.119 473 D CA 0.198 54.276 54.000 0.130 0.000 1.051 473 D CB -0.268 40.614 40.800 0.136 0.000 1.106 473 D HN 0.069 nan 8.370 nan 0.000 0.491 474 K N 1.636 122.109 120.400 0.121 0.000 2.118 474 K HA 0.343 4.663 4.320 -0.000 0.000 0.264 474 K C 0.603 177.269 176.600 0.110 0.000 1.000 474 K CA -0.848 55.501 56.287 0.103 0.000 0.929 474 K CB 1.408 33.952 32.500 0.074 0.000 1.021 474 K HN 0.274 nan 8.250 nan 0.000 0.463 475 L N 0.000 121.275 121.223 0.087 0.000 2.949 475 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 475 L CA 0.000 54.882 54.840 0.070 0.000 0.813 475 L CB 0.000 42.076 42.059 0.029 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502