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_B 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 0.000 177.619 177.584 0.058 0.000 1.274 11 A CA 0.000 52.057 52.037 0.033 0.000 0.836 11 A CB 0.000 19.014 19.000 0.023 0.000 0.831 12 G N -0.984 107.849 108.800 0.055 0.000 2.580 12 G HA2 0.531 4.492 3.960 0.001 0.000 0.278 12 G HA3 0.531 4.492 3.960 0.001 0.000 0.278 12 G C -0.399 174.590 174.900 0.148 0.000 1.212 12 G CA -0.158 44.994 45.100 0.087 0.000 0.939 12 G HN 1.411 nan 8.290 nan 0.000 0.513 13 F N 0.940 120.910 119.950 0.033 0.000 2.445 13 F HA 0.468 4.995 4.527 0.001 0.000 0.359 13 F C 0.266 176.082 175.800 0.027 0.000 1.101 13 F CA -1.000 57.031 58.000 0.052 0.000 1.177 13 F CB 0.993 40.050 39.000 0.096 0.000 1.110 13 F HN 0.105 nan 8.300 nan 0.000 0.522 14 K N 6.340 126.497 120.400 -0.405 0.000 2.449 14 K HA 0.547 4.868 4.320 0.001 0.000 0.257 14 K C -0.785 175.416 176.600 -0.664 0.000 0.989 14 K CA -0.503 55.469 56.287 -0.526 0.000 0.916 14 K CB 1.215 33.590 32.500 -0.207 0.000 1.136 14 K HN 0.830 nan 8.250 nan 0.000 0.439 15 A N 2.211 124.484 122.820 -0.912 0.000 2.445 15 A HA 0.604 4.925 4.320 0.001 0.000 0.242 15 A C 0.490 177.949 177.584 -0.209 0.000 1.075 15 A CA 0.890 52.640 52.037 -0.478 0.000 0.777 15 A CB 0.100 18.909 19.000 -0.318 0.000 1.013 15 A HN 0.908 nan 8.150 nan 0.000 0.493 16 G N -0.772 107.958 108.800 -0.116 0.000 2.357 16 G HA2 0.343 4.303 3.960 0.001 0.000 0.643 16 G HA3 0.343 4.303 3.960 0.001 0.000 0.643 16 G C -0.968 173.877 174.900 -0.092 0.000 1.358 16 G CA -0.443 44.607 45.100 -0.084 0.000 0.986 16 G HN 1.385 nan 8.290 nan 0.000 0.620 17 V N 1.661 121.548 119.914 -0.045 0.000 2.498 17 V HA 0.616 4.736 4.120 0.001 0.000 0.279 17 V C 0.729 176.797 176.094 -0.044 0.000 1.048 17 V CA 0.576 62.854 62.300 -0.036 0.000 0.967 17 V CB 1.082 32.953 31.823 0.080 0.000 0.988 17 V HN 1.037 nan 8.190 nan 0.000 0.473 18 K N 2.013 122.365 120.400 -0.079 0.000 2.433 18 K HA 0.598 4.918 4.320 0.001 0.000 0.252 18 K C -1.340 175.198 176.600 -0.103 0.000 1.015 18 K CA -1.078 55.171 56.287 -0.063 0.000 0.860 18 K CB 1.654 34.128 32.500 -0.044 0.000 1.359 18 K HN 0.329 nan 8.250 nan 0.000 0.452 19 D N 1.048 121.419 120.400 -0.048 0.000 2.455 19 D HA 0.010 4.651 4.640 0.001 0.000 0.241 19 D C 0.632 176.936 176.300 0.006 0.000 1.138 19 D CA 0.260 54.247 54.000 -0.023 0.000 0.877 19 D CB 0.190 41.010 40.800 0.033 0.000 1.187 19 D HN 0.441 nan 8.370 nan 0.000 0.451 20 Y N 1.434 121.790 120.300 0.094 0.000 2.207 20 Y HA -0.231 4.319 4.550 0.001 0.000 0.287 20 Y C 2.420 178.440 175.900 0.201 0.000 1.156 20 Y CA 1.314 59.507 58.100 0.156 0.000 1.182 20 Y CB -0.284 38.201 38.460 0.042 0.000 0.979 20 Y HN 0.470 nan 8.280 nan 0.000 0.521 21 R N 0.504 121.166 120.500 0.270 0.000 2.193 21 R HA -0.139 4.201 4.340 0.001 0.000 0.229 21 R C 1.676 178.092 176.300 0.194 0.000 1.110 21 R CA 1.578 57.813 56.100 0.225 0.000 0.988 21 R CB -1.060 29.313 30.300 0.122 0.000 0.871 21 R HN 0.363 nan 8.270 nan 0.000 0.458 22 L N 0.718 122.019 121.223 0.131 0.000 2.191 22 L HA -0.086 4.255 4.340 0.001 0.000 0.212 22 L C 1.478 178.357 176.870 0.016 0.000 1.103 22 L CA 1.496 56.376 54.840 0.068 0.000 0.769 22 L CB -0.169 41.913 42.059 0.038 0.000 0.908 22 L HN 0.332 nan 8.230 nan 0.000 0.438 23 T N -3.298 111.258 114.554 0.004 0.000 2.987 23 T HA 0.062 4.412 4.350 0.001 0.000 0.248 23 T C 0.908 175.393 174.700 -0.359 0.000 0.997 23 T CA 0.181 62.134 62.100 -0.246 0.000 1.013 23 T CB 0.198 68.801 68.868 -0.442 0.000 1.077 23 T HN 0.116 nan 8.240 nan 0.000 0.483 24 Y N -0.224 120.119 120.300 0.071 0.000 2.481 24 Y HA 0.422 4.972 4.550 0.001 0.000 0.247 24 Y C -0.057 175.895 175.900 0.087 0.000 1.151 24 Y CA -1.127 56.999 58.100 0.043 0.000 1.238 24 Y CB 0.478 38.961 38.460 0.038 0.000 1.179 24 Y HN 0.168 nan 8.280 nan 0.000 0.524 25 Y N 2.263 122.613 120.300 0.083 0.000 2.417 25 Y HA 0.417 4.967 4.550 0.001 0.000 0.336 25 Y C -0.026 175.894 175.900 0.034 0.000 0.961 25 Y CA -1.577 56.553 58.100 0.049 0.000 1.215 25 Y CB 0.643 39.126 38.460 0.038 0.000 1.120 25 Y HN 0.039 nan 8.280 nan 0.000 0.499 26 T N 5.574 119.947 114.554 -0.301 0.000 3.327 26 T HA 0.285 4.636 4.350 0.001 0.000 0.373 26 T C -2.339 172.210 174.700 -0.252 0.000 1.589 26 T CA -1.871 60.072 62.100 -0.262 0.000 1.497 26 T CB 1.070 69.865 68.868 -0.123 0.000 1.032 26 T HN 0.457 nan 8.240 nan 0.000 0.640 27 P HA 0.058 nan 4.420 nan 0.000 0.230 27 P C 0.267 177.533 177.300 -0.055 0.000 1.158 27 P CA 0.692 63.620 63.100 -0.287 0.000 0.769 27 P CB 0.266 31.738 31.700 -0.380 0.000 0.807 28 D N -1.942 118.433 120.400 -0.042 0.000 2.369 28 D HA 0.003 4.644 4.640 0.001 0.000 0.211 28 D C 0.360 176.682 176.300 0.036 0.000 1.077 28 D CA -0.301 53.698 54.000 -0.001 0.000 0.842 28 D CB -0.414 40.376 40.800 -0.018 0.000 0.947 28 D HN 0.181 nan 8.370 nan 0.000 0.509 29 Y N 1.955 122.220 120.300 -0.058 0.000 2.526 29 Y HA 0.111 4.661 4.550 0.001 0.000 0.330 29 Y C -0.156 175.679 175.900 -0.109 0.000 1.156 29 Y CA -0.212 57.841 58.100 -0.077 0.000 1.419 29 Y CB 0.572 38.990 38.460 -0.070 0.000 1.250 29 Y HN -0.338 nan 8.280 nan 0.000 0.540 30 V N 8.599 128.084 119.914 -0.715 0.000 2.364 30 V HA 0.203 4.323 4.120 0.001 0.000 0.272 30 V C -0.236 175.209 176.094 -1.081 0.000 1.036 30 V CA -0.762 61.145 62.300 -0.655 0.000 0.880 30 V CB 0.737 32.335 31.823 -0.375 0.000 0.991 30 V HN 0.734 nan 8.190 nan 0.000 0.460 31 V N 4.351 123.775 119.914 -0.817 0.000 2.740 31 V HA 0.421 4.542 4.120 0.001 0.000 0.303 31 V C 0.422 176.281 176.094 -0.392 0.000 1.054 31 V CA -0.550 61.355 62.300 -0.657 0.000 1.106 31 V CB 0.186 31.708 31.823 -0.502 0.000 0.957 31 V HN 0.841 nan 8.190 nan 0.000 0.486 32 R N 2.661 123.021 120.500 -0.234 0.000 2.500 32 R HA 0.349 4.690 4.340 0.001 0.000 0.277 32 R C 0.157 176.405 176.300 -0.086 0.000 1.026 32 R CA -0.618 55.406 56.100 -0.126 0.000 1.058 32 R CB 0.663 30.936 30.300 -0.045 0.000 1.078 32 R HN 0.742 nan 8.270 nan 0.000 0.509 33 D N 0.504 120.866 120.400 -0.064 0.000 2.371 33 D HA -0.079 4.561 4.640 0.001 0.000 0.221 33 D C 1.278 177.561 176.300 -0.027 0.000 0.986 33 D CA 1.230 55.203 54.000 -0.046 0.000 0.899 33 D CB 0.183 40.965 40.800 -0.030 0.000 0.902 33 D HN 0.630 nan 8.370 nan 0.000 0.530 34 T N -2.879 111.668 114.554 -0.012 0.000 3.069 34 T HA 0.055 4.405 4.350 0.001 0.000 0.252 34 T C 0.495 175.204 174.700 0.015 0.000 1.053 34 T CA -0.539 61.568 62.100 0.012 0.000 0.964 34 T CB 0.448 69.335 68.868 0.032 0.000 1.005 34 T HN -0.246 nan 8.240 nan 0.000 0.532 35 D N 1.763 122.167 120.400 0.008 0.000 2.414 35 D HA 0.329 4.970 4.640 0.001 0.000 0.242 35 D C -0.159 176.135 176.300 -0.011 0.000 1.129 35 D CA -0.407 53.617 54.000 0.041 0.000 0.885 35 D CB 0.684 41.514 40.800 0.049 0.000 1.198 35 D HN 0.186 nan 8.370 nan 0.000 0.437 36 I N 2.111 122.700 120.570 0.033 0.000 2.395 36 I HA 0.129 4.299 4.170 0.001 0.000 0.289 36 I C 0.076 176.232 176.117 0.065 0.000 1.023 36 I CA -0.101 61.157 61.300 -0.070 0.000 1.350 36 I CB 0.497 38.327 38.000 -0.284 0.000 1.409 36 I HN 0.057 nan 8.210 nan 0.000 0.507 37 L N 6.095 127.226 121.223 -0.153 0.000 2.334 37 L HA 0.878 5.218 4.340 0.001 0.000 0.276 37 L C -0.091 176.671 176.870 -0.181 0.000 1.014 37 L CA -0.813 53.928 54.840 -0.165 0.000 0.815 37 L CB 1.555 43.289 42.059 -0.541 0.000 1.268 37 L HN 0.651 nan 8.230 nan 0.000 0.428 38 A N 1.986 124.911 122.820 0.174 0.000 2.371 38 A HA 0.866 5.187 4.320 0.001 0.000 0.311 38 A C -0.627 177.069 177.584 0.187 0.000 1.068 38 A CA -0.540 51.567 52.037 0.117 0.000 0.744 38 A CB 1.681 20.727 19.000 0.077 0.000 1.239 38 A HN 0.760 nan 8.150 nan 0.000 0.435 39 A N 1.913 124.714 122.820 -0.032 0.000 2.256 39 A HA 0.723 5.043 4.320 0.001 0.000 0.317 39 A C -1.150 176.108 177.584 -0.543 0.000 1.318 39 A CA -0.261 51.522 52.037 -0.423 0.000 0.894 39 A CB -0.178 18.398 19.000 -0.707 0.000 1.165 39 A HN 0.629 nan 8.150 nan 0.000 0.525 40 F N 1.610 121.369 119.950 -0.318 0.000 2.427 40 F HA 0.446 4.974 4.527 0.001 0.000 0.346 40 F C 0.921 176.584 175.800 -0.228 0.000 1.120 40 F CA -0.356 57.499 58.000 -0.242 0.000 1.033 40 F CB 1.655 40.523 39.000 -0.219 0.000 1.126 40 F HN 0.614 nan 8.300 nan 0.000 0.462 41 R N 5.421 125.914 120.500 -0.012 0.000 2.242 41 R HA 0.393 4.734 4.340 0.001 0.000 0.334 41 R C -0.816 175.505 176.300 0.034 0.000 1.071 41 R CA -0.177 55.929 56.100 0.009 0.000 0.922 41 R CB 0.440 30.746 30.300 0.010 0.000 1.023 41 R HN 0.840 nan 8.270 nan 0.000 0.458 42 M N 3.899 123.527 119.600 0.048 0.000 2.311 42 M HA 0.300 4.780 4.480 0.001 0.000 0.325 42 M C -1.316 175.039 176.300 0.092 0.000 1.061 42 M CA -0.289 55.026 55.300 0.025 0.000 0.957 42 M CB 2.256 34.847 32.600 -0.016 0.000 1.646 42 M HN 0.434 nan 8.290 nan 0.000 0.434 43 T N 6.275 120.868 114.554 0.065 0.000 2.963 43 T HA 0.478 4.828 4.350 0.001 0.000 0.343 43 T C -2.657 172.085 174.700 0.070 0.000 1.146 43 T CA -1.124 61.030 62.100 0.089 0.000 1.016 43 T CB 0.807 69.719 68.868 0.072 0.000 1.046 43 T HN 0.442 nan 8.240 nan 0.000 0.496 44 P HA 0.175 nan 4.420 nan 0.000 0.274 44 P C 0.063 177.390 177.300 0.044 0.000 1.237 44 P CA -0.671 62.451 63.100 0.038 0.000 0.793 44 P CB 0.575 32.285 31.700 0.017 0.000 0.977 45 Q N 2.220 122.038 119.800 0.030 0.000 2.421 45 Q HA 0.152 4.493 4.340 0.001 0.000 0.255 45 Q C -1.915 174.102 176.000 0.029 0.000 1.013 45 Q CA -1.334 54.488 55.803 0.030 0.000 0.895 45 Q CB -0.570 28.185 28.738 0.028 0.000 1.271 45 Q HN 0.360 nan 8.270 nan 0.000 0.460 46 P HA -0.049 nan 4.420 nan 0.000 0.265 46 P C 0.511 177.822 177.300 0.019 0.000 1.193 46 P CA 0.853 63.969 63.100 0.026 0.000 0.765 46 P CB 0.328 32.041 31.700 0.022 0.000 0.823 47 G N 1.340 110.150 108.800 0.016 0.000 2.176 47 G HA2 -0.191 3.769 3.960 0.001 0.000 0.253 47 G HA3 -0.191 3.769 3.960 0.001 0.000 0.253 47 G C -0.142 174.760 174.900 0.003 0.000 0.979 47 G CA -0.077 45.029 45.100 0.009 0.000 0.641 47 G HN 0.545 nan 8.290 nan 0.000 0.530 48 V N 2.289 122.201 119.914 -0.002 0.000 2.328 48 V HA 0.467 4.587 4.120 0.001 0.000 0.278 48 V C -1.657 174.401 176.094 -0.059 0.000 1.021 48 V CA -1.669 60.619 62.300 -0.019 0.000 0.838 48 V CB 1.515 33.333 31.823 -0.009 0.000 0.999 48 V HN 0.128 nan 8.190 nan 0.000 0.447 49 P HA 0.188 nan 4.420 nan 0.000 0.269 49 P C -2.081 175.074 177.300 -0.242 0.000 1.209 49 P CA -1.248 61.765 63.100 -0.144 0.000 0.776 49 P CB 0.244 31.867 31.700 -0.127 0.000 0.876 50 P HA -0.183 nan 4.420 nan 0.000 0.216 50 P C 1.069 178.095 177.300 -0.458 0.000 1.150 50 P CA 1.480 64.232 63.100 -0.579 0.000 0.837 50 P CB 0.073 31.143 31.700 -1.049 0.000 0.786 51 E N -0.582 119.329 120.200 -0.481 0.000 2.110 51 E HA -0.202 4.149 4.350 0.001 0.000 0.193 51 E C 2.011 178.369 176.600 -0.402 0.000 0.988 51 E CA 1.090 57.089 56.400 -0.669 0.000 0.804 51 E CB -0.561 28.618 29.700 -0.869 0.000 0.745 51 E HN 0.257 nan 8.360 nan 0.000 0.458 52 E N -0.146 119.909 120.200 -0.243 0.000 2.112 52 E HA -0.096 4.255 4.350 0.001 0.000 0.190 52 E C 1.810 178.339 176.600 -0.118 0.000 0.979 52 E CA 0.760 57.103 56.400 -0.096 0.000 0.814 52 E CB -0.506 29.176 29.700 -0.031 0.000 0.762 52 E HN 0.265 nan 8.360 nan 0.000 0.460 53 C N -0.340 118.851 119.300 -0.182 0.000 2.453 53 C HA 0.060 4.520 4.460 0.001 0.000 0.277 53 C C 2.659 177.476 174.990 -0.289 0.000 1.262 53 C CA 1.383 60.270 59.018 -0.219 0.000 1.718 53 C CB -1.338 26.284 27.740 -0.198 0.000 2.031 53 C HN 0.657 nan 8.230 nan 0.000 0.480 54 G N -0.251 108.392 108.800 -0.262 0.000 2.422 54 G HA2 -0.038 3.922 3.960 0.001 0.000 0.218 54 G HA3 -0.038 3.922 3.960 0.001 0.000 0.218 54 G C 1.916 176.690 174.900 -0.209 0.000 1.146 54 G CA 1.035 45.996 45.100 -0.232 0.000 0.769 54 G HN 0.694 nan 8.290 nan 0.000 0.547 55 A N 1.099 123.833 122.820 -0.144 0.000 1.930 55 A HA 0.308 4.629 4.320 0.001 0.000 0.217 55 A C 2.790 180.178 177.584 -0.327 0.000 1.175 55 A CA 2.133 54.141 52.037 -0.049 0.000 0.627 55 A CB -0.680 18.398 19.000 0.130 0.000 0.815 55 A HN 0.710 nan 8.150 nan 0.000 0.443 56 A N -0.563 121.930 122.820 -0.545 0.000 1.898 56 A HA 0.029 4.350 4.320 0.001 0.000 0.216 56 A C 2.223 179.194 177.584 -1.023 0.000 1.181 56 A CA 1.680 53.010 52.037 -1.178 0.000 0.620 56 A CB -0.935 17.498 19.000 -0.944 0.000 0.819 56 A HN 0.360 nan 8.150 nan 0.000 0.442 57 V N -0.017 119.442 119.914 -0.758 0.000 2.287 57 V HA -0.278 3.843 4.120 0.001 0.000 0.248 57 V C 3.075 178.840 176.094 -0.548 0.000 1.053 57 V CA 2.055 63.913 62.300 -0.736 0.000 1.027 57 V CB -1.256 30.073 31.823 -0.822 0.000 0.646 57 V HN 0.621 nan 8.190 nan 0.000 0.447 58 A N -0.124 122.444 122.820 -0.420 0.000 1.877 58 A HA -0.136 4.184 4.320 0.001 0.000 0.216 58 A C 2.435 179.807 177.584 -0.353 0.000 1.186 58 A CA 2.232 54.106 52.037 -0.271 0.000 0.620 58 A CB -0.860 18.060 19.000 -0.134 0.000 0.822 58 A HN 0.579 nan 8.150 nan 0.000 0.443 59 A N -0.478 121.922 122.820 -0.698 0.000 1.858 59 A HA -0.155 4.165 4.320 0.001 0.000 0.216 59 A C 1.849 179.109 177.584 -0.540 0.000 1.190 59 A CA 1.614 52.978 52.037 -1.120 0.000 0.617 59 A CB -0.416 17.777 19.000 -1.345 0.000 0.827 59 A HN 0.493 nan 8.150 nan 0.000 0.443 60 E N 0.173 120.072 120.200 -0.503 0.000 2.489 60 E HA -0.004 4.346 4.350 0.001 0.000 0.193 60 E C 1.195 177.714 176.600 -0.135 0.000 1.057 60 E CA 0.757 56.994 56.400 -0.272 0.000 0.866 60 E CB 0.009 29.486 29.700 -0.372 0.000 0.916 60 E HN 0.707 nan 8.360 nan 0.000 0.500 61 S N -0.920 114.712 115.700 -0.114 0.000 2.568 61 S HA 0.135 4.605 4.470 0.001 0.000 0.232 61 S C 1.310 175.986 174.600 0.127 0.000 0.975 61 S CA 0.209 58.437 58.200 0.047 0.000 0.949 61 S CB 0.328 63.616 63.200 0.147 0.000 0.829 61 S HN 0.135 nan 8.310 nan 0.000 0.479 62 S N 1.429 117.166 115.700 0.060 0.000 4.640 62 S HA 0.171 4.641 4.470 0.001 0.000 0.157 62 S C 1.337 175.957 174.600 0.034 0.000 0.963 62 S CA 0.596 58.849 58.200 0.089 0.000 1.235 62 S CB -0.224 63.089 63.200 0.188 0.000 1.848 62 S HN 0.536 nan 8.310 nan 0.000 0.751 63 T N -0.952 113.641 114.554 0.065 0.000 2.975 63 T HA 0.506 4.856 4.350 0.001 0.000 0.261 63 T C 0.739 175.491 174.700 0.086 0.000 0.984 63 T CA 0.396 62.547 62.100 0.085 0.000 0.911 63 T CB 0.266 69.234 68.868 0.166 0.000 1.127 63 T HN 0.760 nan 8.240 nan 0.000 0.514 64 G N 0.137 108.949 108.800 0.021 0.000 2.441 64 G HA2 0.585 4.545 3.960 0.001 0.000 0.334 64 G HA3 0.585 4.545 3.960 0.001 0.000 0.334 64 G C -0.977 173.975 174.900 0.088 0.000 1.161 64 G CA -0.365 44.773 45.100 0.064 0.000 0.935 64 G HN 0.262 nan 8.290 nan 0.000 0.488 65 T N -1.029 113.608 114.554 0.138 0.000 2.645 65 T HA 0.428 4.779 4.350 0.001 0.000 0.273 65 T C 0.606 175.441 174.700 0.224 0.000 0.960 65 T CA -0.510 61.715 62.100 0.209 0.000 1.051 65 T CB 0.832 69.770 68.868 0.116 0.000 1.366 65 T HN 0.684 nan 8.240 nan 0.000 0.536 66 W N 0.783 122.183 121.300 0.167 0.000 2.800 66 W HA 0.302 4.962 4.660 0.000 0.000 0.249 66 W C 0.268 176.766 176.519 -0.035 0.000 1.294 66 W CA 0.384 57.782 57.345 0.089 0.000 1.402 66 W CB -0.960 28.574 29.460 0.124 0.000 1.126 66 W HN 0.545 nan 8.180 nan 0.000 0.652 67 T N 0.725 114.849 114.554 -0.717 0.000 2.864 67 T HA 0.328 4.679 4.350 0.001 0.000 0.299 67 T C -0.508 173.968 174.700 -0.374 0.000 1.166 67 T CA -0.310 61.385 62.100 -0.676 0.000 1.007 67 T CB 1.858 69.934 68.868 -1.319 0.000 1.219 67 T HN -0.222 nan 8.240 nan 0.000 0.506 68 T N 2.517 116.962 114.554 -0.183 0.000 2.870 68 T HA 0.476 4.826 4.350 0.001 0.000 0.300 68 T C 0.203 174.957 174.700 0.089 0.000 0.989 68 T CA -0.361 61.736 62.100 -0.006 0.000 1.139 68 T CB 0.255 69.165 68.868 0.070 0.000 0.920 68 T HN 0.681 nan 8.240 nan 0.000 0.537 69 V N 3.054 122.981 119.914 0.023 0.000 2.581 69 V HA 0.500 4.620 4.120 0.001 0.000 0.303 69 V C 1.166 177.119 176.094 -0.234 0.000 1.041 69 V CA -1.123 61.110 62.300 -0.111 0.000 0.907 69 V CB 1.334 33.005 31.823 -0.253 0.000 0.994 69 V HN 1.053 nan 8.190 nan 0.000 0.442 70 W N 2.379 123.257 121.300 -0.702 0.000 2.467 70 W HA -0.085 4.575 4.660 0.001 0.000 0.275 70 W C 1.482 177.766 176.519 -0.393 0.000 1.239 70 W CA 1.429 58.193 57.345 -0.969 0.000 1.266 70 W CB -1.646 26.896 29.460 -1.530 0.000 1.112 70 W HN 0.750 nan 8.180 nan 0.000 0.576 71 T N -0.893 113.007 114.554 -1.091 0.000 2.977 71 T HA -0.219 4.131 4.350 0.001 0.000 0.271 71 T C 1.101 175.578 174.700 -0.372 0.000 1.105 71 T CA 1.594 63.122 62.100 -0.954 0.000 1.116 71 T CB -0.621 67.595 68.868 -1.086 0.000 0.878 71 T HN -0.065 nan 8.240 nan 0.000 0.509 72 D N 2.077 122.335 120.400 -0.236 0.000 2.158 72 D HA -0.058 4.583 4.640 0.001 0.000 0.197 72 D C 2.334 178.616 176.300 -0.030 0.000 0.995 72 D CA 1.459 55.404 54.000 -0.091 0.000 0.846 72 D CB -0.907 39.875 40.800 -0.030 0.000 0.941 72 D HN 0.610 nan 8.370 nan 0.000 0.456 73 G N 0.099 108.901 108.800 0.004 0.000 2.509 73 G HA2 -0.131 3.829 3.960 0.001 0.000 0.218 73 G HA3 -0.131 3.829 3.960 0.001 0.000 0.218 73 G C 1.633 176.563 174.900 0.050 0.000 1.124 73 G CA 0.003 45.135 45.100 0.053 0.000 0.776 73 G HN 0.274 nan 8.290 nan 0.000 0.547 74 L N -0.244 120.995 121.223 0.026 0.000 2.395 74 L HA 0.135 4.475 4.340 0.001 0.000 0.218 74 L C 1.800 178.681 176.870 0.020 0.000 1.130 74 L CA 0.610 55.467 54.840 0.028 0.000 0.826 74 L CB -0.051 42.009 42.059 0.002 0.000 0.941 74 L HN 0.255 nan 8.230 nan 0.000 0.451 75 T N -2.554 112.011 114.554 0.017 0.000 2.678 75 T HA 0.283 4.633 4.350 0.001 0.000 0.260 75 T C -0.432 174.319 174.700 0.086 0.000 0.932 75 T CA -0.448 61.692 62.100 0.065 0.000 1.043 75 T CB 1.934 70.831 68.868 0.049 0.000 1.413 75 T HN -0.130 nan 8.240 nan 0.000 0.568 76 S N 1.478 117.269 115.700 0.152 0.000 2.622 76 S HA 0.377 4.847 4.470 0.001 0.000 0.283 76 S C 0.832 175.481 174.600 0.082 0.000 1.197 76 S CA -0.698 57.542 58.200 0.067 0.000 1.146 76 S CB 0.302 63.496 63.200 -0.010 0.000 1.007 76 S HN 0.566 nan 8.310 nan 0.000 0.478 77 L N 4.101 125.352 121.223 0.048 0.000 2.042 77 L HA -0.031 4.309 4.340 0.001 0.000 0.210 77 L C 1.843 178.684 176.870 -0.048 0.000 1.076 77 L CA 1.961 56.818 54.840 0.027 0.000 0.749 77 L CB -0.537 41.504 42.059 -0.030 0.000 0.893 77 L HN 0.601 nan 8.230 nan 0.000 0.432 78 D N -1.032 119.315 120.400 -0.088 0.000 2.158 78 D HA -0.247 4.394 4.640 0.001 0.000 0.197 78 D C 2.331 178.535 176.300 -0.161 0.000 0.995 78 D CA 1.135 55.060 54.000 -0.125 0.000 0.846 78 D CB -0.082 40.658 40.800 -0.100 0.000 0.941 78 D HN 0.323 nan 8.370 nan 0.000 0.456 79 R N -0.954 119.409 120.500 -0.227 0.000 2.119 79 R HA -0.091 4.249 4.340 0.001 0.000 0.222 79 R C 1.403 177.409 176.300 -0.491 0.000 1.088 79 R CA 0.909 56.755 56.100 -0.423 0.000 0.984 79 R CB 0.074 29.977 30.300 -0.663 0.000 0.884 79 R HN 0.220 nan 8.270 nan 0.000 0.447 80 Y N 0.577 120.855 120.300 -0.037 0.000 2.498 80 Y HA 0.149 4.699 4.550 0.001 0.000 0.259 80 Y C 0.181 176.074 175.900 -0.011 0.000 1.086 80 Y CA -0.251 57.833 58.100 -0.027 0.000 1.287 80 Y CB 0.191 38.634 38.460 -0.029 0.000 1.146 80 Y HN -0.071 nan 8.280 nan 0.000 0.523 81 K N 1.255 121.709 120.400 0.090 0.000 2.382 81 K HA 0.337 4.657 4.320 0.001 0.000 0.275 81 K C 0.598 177.233 176.600 0.058 0.000 1.009 81 K CA 0.031 56.390 56.287 0.121 0.000 0.970 81 K CB 0.671 33.173 32.500 0.003 0.000 0.934 81 K HN 0.132 nan 8.250 nan 0.000 0.479 82 G N 2.482 111.352 108.800 0.118 0.000 2.527 82 G HA2 0.220 4.180 3.960 0.001 0.000 0.248 82 G HA3 0.220 4.180 3.960 0.001 0.000 0.248 82 G C -0.807 174.069 174.900 -0.040 0.000 1.231 82 G CA -0.859 44.192 45.100 -0.082 0.000 0.838 82 G HN 0.650 nan 8.290 nan 0.000 0.570 83 R N 0.309 120.714 120.500 -0.159 0.000 2.483 83 R HA 0.269 4.609 4.340 0.001 0.000 0.303 83 R C -0.975 175.360 176.300 0.058 0.000 0.987 83 R CA -0.619 55.432 56.100 -0.082 0.000 0.881 83 R CB 1.733 31.835 30.300 -0.330 0.000 1.177 83 R HN 0.541 nan 8.270 nan 0.000 0.451 84 C N 5.262 124.623 119.300 0.101 0.000 2.540 84 C HA 0.194 4.654 4.460 0.001 0.000 0.377 84 C C 1.035 176.145 174.990 0.201 0.000 1.274 84 C CA -0.358 58.747 59.018 0.146 0.000 1.718 84 C CB -1.145 26.694 27.740 0.164 0.000 2.391 84 C HN 0.988 nan 8.230 nan 0.000 0.565 85 Y N 2.043 122.437 120.300 0.156 0.000 2.445 85 Y HA 0.533 5.083 4.550 0.001 0.000 0.247 85 Y C 0.199 176.178 175.900 0.132 0.000 1.129 85 Y CA -0.407 57.761 58.100 0.114 0.000 1.251 85 Y CB 0.037 38.618 38.460 0.203 0.000 1.176 85 Y HN 0.516 nan 8.280 nan 0.000 0.522 86 D N 0.473 120.785 120.400 -0.147 0.000 2.803 86 D HA 0.470 5.110 4.640 0.001 0.000 0.218 86 D C -1.686 174.720 176.300 0.177 0.000 1.245 86 D CA -0.380 53.621 54.000 0.003 0.000 0.821 86 D CB 2.074 42.755 40.800 -0.200 0.000 1.626 86 D HN 0.168 nan 8.370 nan 0.000 0.487 87 I N 2.151 122.848 120.570 0.211 0.000 2.468 87 I HA 0.293 4.463 4.170 0.001 0.000 0.285 87 I C -0.322 175.933 176.117 0.230 0.000 1.039 87 I CA -0.598 60.827 61.300 0.208 0.000 1.074 87 I CB 1.960 40.014 38.000 0.090 0.000 1.228 87 I HN 0.145 nan 8.210 nan 0.000 0.436 88 E N 7.730 128.099 120.200 0.282 0.000 2.191 88 E HA 0.392 4.742 4.350 0.001 0.000 0.278 88 E C -2.387 174.347 176.600 0.223 0.000 0.972 88 E CA -1.821 54.719 56.400 0.233 0.000 0.804 88 E CB 1.616 31.464 29.700 0.246 0.000 1.110 88 E HN 0.262 nan 8.360 nan 0.000 0.394 89 P HA 0.051 nan 4.420 nan 0.000 0.274 89 P C -0.590 176.685 177.300 -0.042 0.000 1.237 89 P CA -0.328 62.783 63.100 0.017 0.000 0.793 89 P CB 0.845 32.556 31.700 0.019 0.000 0.977 90 V N 4.099 123.925 119.914 -0.147 0.000 2.370 90 V HA 0.232 4.353 4.120 0.001 0.000 0.279 90 V C -1.853 174.194 176.094 -0.079 0.000 1.029 90 V CA -1.886 60.365 62.300 -0.083 0.000 0.870 90 V CB 0.804 32.578 31.823 -0.082 0.000 0.984 90 V HN 0.566 nan 8.190 nan 0.000 0.451 91 P HA 0.214 nan 4.420 nan 0.000 0.267 91 P C 0.873 178.154 177.300 -0.033 0.000 1.209 91 P CA 0.955 64.034 63.100 -0.035 0.000 0.763 91 P CB 0.958 32.645 31.700 -0.023 0.000 0.816 92 G N 1.806 110.586 108.800 -0.033 0.000 2.176 92 G HA2 -0.154 3.807 3.960 0.001 0.000 0.232 92 G HA3 -0.154 3.807 3.960 0.001 0.000 0.232 92 G C -0.166 174.713 174.900 -0.035 0.000 0.986 92 G CA -0.302 44.783 45.100 -0.026 0.000 0.643 92 G HN 0.564 nan 8.290 nan 0.000 0.522 93 E N 0.292 120.455 120.200 -0.062 0.000 2.234 93 E HA 0.422 4.773 4.350 0.001 0.000 0.266 93 E C -0.116 176.413 176.600 -0.119 0.000 0.877 93 E CA -0.331 56.020 56.400 -0.081 0.000 0.758 93 E CB 1.505 31.146 29.700 -0.097 0.000 1.170 93 E HN 0.263 nan 8.360 nan 0.000 0.415 94 D N 0.980 121.329 120.400 -0.086 0.000 2.234 94 D HA -0.086 4.555 4.640 0.001 0.000 0.205 94 D C 0.840 177.076 176.300 -0.108 0.000 0.962 94 D CA 0.621 54.575 54.000 -0.077 0.000 0.855 94 D CB 0.232 41.014 40.800 -0.030 0.000 0.951 94 D HN 0.172 nan 8.370 nan 0.000 0.500 95 N N -0.243 118.381 118.700 -0.126 0.000 2.387 95 N HA 0.091 4.832 4.740 0.001 0.000 0.259 95 N C -1.257 174.179 175.510 -0.123 0.000 1.369 95 N CA -0.099 52.907 53.050 -0.073 0.000 0.867 95 N CB 0.458 38.962 38.487 0.029 0.000 1.341 95 N HN -0.045 nan 8.380 nan 0.000 0.495 96 Q N 0.249 119.841 119.800 -0.348 0.000 2.365 96 Q HA 0.423 4.763 4.340 0.001 0.000 0.269 96 Q C -1.514 174.169 176.000 -0.528 0.000 1.061 96 Q CA -0.687 54.966 55.803 -0.250 0.000 0.816 96 Q CB 1.930 30.596 28.738 -0.120 0.000 1.325 96 Q HN 0.220 nan 8.270 nan 0.000 0.446 97 Y N 0.970 121.269 120.300 -0.002 0.000 2.524 97 Y HA 0.406 4.956 4.550 0.000 0.000 0.347 97 Y C -0.430 175.461 175.900 -0.014 0.000 1.005 97 Y CA -1.084 57.014 58.100 -0.002 0.000 1.025 97 Y CB 1.397 39.847 38.460 -0.017 0.000 1.275 97 Y HN 0.422 nan 8.280 nan 0.000 0.460 98 I N 2.807 123.460 120.570 0.137 0.000 2.301 98 I HA 0.428 4.598 4.170 0.001 0.000 0.292 98 I C 0.149 176.243 176.117 -0.037 0.000 1.046 98 I CA -0.636 60.658 61.300 -0.009 0.000 1.282 98 I CB 0.314 38.298 38.000 -0.027 0.000 1.409 98 I HN 0.699 nan 8.210 nan 0.000 0.484 99 A N 7.575 130.349 122.820 -0.078 0.000 2.276 99 A HA 0.611 4.932 4.320 0.001 0.000 0.316 99 A C -1.116 176.399 177.584 -0.114 0.000 1.229 99 A CA -0.363 51.654 52.037 -0.034 0.000 0.851 99 A CB 0.235 19.219 19.000 -0.027 0.000 1.165 99 A HN 0.528 nan 8.150 nan 0.000 0.513 100 Y N 1.614 121.862 120.300 -0.087 0.000 2.328 100 Y HA 0.480 5.031 4.550 0.001 0.000 0.337 100 Y C 0.133 175.897 175.900 -0.228 0.000 1.008 100 Y CA -0.360 57.627 58.100 -0.188 0.000 1.129 100 Y CB 1.785 39.899 38.460 -0.577 0.000 1.185 100 Y HN 0.385 nan 8.280 nan 0.000 0.476 101 V N 3.107 123.165 119.914 0.241 0.000 2.540 101 V HA 0.782 4.902 4.120 0.001 0.000 0.302 101 V C -0.364 175.866 176.094 0.228 0.000 1.035 101 V CA -1.067 61.336 62.300 0.171 0.000 0.873 101 V CB 1.593 33.436 31.823 0.033 0.000 0.992 101 V HN 0.853 nan 8.190 nan 0.000 0.428 102 A N 4.400 127.318 122.820 0.164 0.000 2.304 102 A HA 0.890 5.210 4.320 0.001 0.000 0.323 102 A C -1.279 176.205 177.584 -0.165 0.000 1.195 102 A CA -0.323 51.765 52.037 0.085 0.000 0.826 102 A CB 0.594 19.671 19.000 0.128 0.000 1.184 102 A HN 0.728 nan 8.150 nan 0.000 0.496 106 D N 1.556 122.044 120.400 0.146 0.000 2.309 106 D HA -0.030 4.610 4.640 0.001 0.000 0.212 106 D C 2.016 178.349 176.300 0.055 0.000 0.968 106 D CA 1.224 55.309 54.000 0.142 0.000 0.882 106 D CB 0.048 40.990 40.800 0.238 0.000 0.918 106 D HN 0.431 nan 8.370 nan 0.000 0.503 107 L N -0.899 120.268 121.223 -0.092 0.000 2.376 107 L HA 0.016 4.357 4.340 0.001 0.000 0.219 107 L C 0.125 176.648 176.870 -0.578 0.000 1.133 107 L CA 0.324 54.910 54.840 -0.423 0.000 0.816 107 L CB -0.102 41.531 42.059 -0.710 0.000 0.933 107 L HN -0.099 nan 8.230 nan 0.000 0.449 108 F N -0.375 119.535 119.950 -0.066 0.000 2.469 108 F HA 0.299 4.826 4.527 0.001 0.000 0.332 108 F C 0.623 176.452 175.800 0.048 0.000 1.103 108 F CA -1.148 56.809 58.000 -0.072 0.000 0.979 108 F CB 1.058 39.845 39.000 -0.355 0.000 1.137 108 F HN -0.187 nan 8.300 nan 0.000 0.463 109 E N 2.042 122.399 120.200 0.261 0.000 2.324 109 E HA 0.084 4.434 4.350 0.001 0.000 0.271 109 E C -0.691 176.057 176.600 0.247 0.000 1.028 109 E CA -0.488 56.024 56.400 0.187 0.000 0.890 109 E CB 0.524 30.290 29.700 0.110 0.000 1.004 109 E HN 0.502 nan 8.360 nan 0.000 0.431 110 E N 2.582 122.865 120.200 0.137 0.000 2.465 110 E HA 0.138 4.489 4.350 0.001 0.000 0.260 110 E C 0.940 177.319 176.600 -0.368 0.000 0.980 110 E CA 1.326 57.698 56.400 -0.047 0.000 0.927 110 E CB 0.475 30.145 29.700 -0.050 0.000 0.934 110 E HN 0.808 nan 8.360 nan 0.000 0.459 111 G N 2.545 110.717 108.800 -1.048 0.000 2.168 111 G HA2 -0.333 3.627 3.960 0.001 0.000 0.263 111 G HA3 -0.333 3.627 3.960 0.001 0.000 0.263 111 G C 0.360 174.816 174.900 -0.740 0.000 0.977 111 G CA 0.480 44.755 45.100 -1.376 0.000 0.659 111 G HN 0.569 nan 8.290 nan 0.000 0.533 112 S N -0.331 115.183 115.700 -0.310 0.000 2.577 112 S HA 0.541 5.011 4.470 0.001 0.000 0.294 112 S C 1.555 176.335 174.600 0.299 0.000 1.161 112 S CA 0.145 58.401 58.200 0.093 0.000 1.143 112 S CB 1.178 64.429 63.200 0.085 0.000 0.991 112 S HN 0.565 nan 8.310 nan 0.000 0.475 113 V N 4.763 124.852 119.914 0.291 0.000 2.332 113 V HA -0.154 3.966 4.120 0.001 0.000 0.248 113 V C 2.634 178.649 176.094 -0.132 0.000 1.055 113 V CA 2.561 64.843 62.300 -0.030 0.000 1.038 113 V CB -1.116 30.425 31.823 -0.469 0.000 0.651 113 V HN 0.841 nan 8.190 nan 0.000 0.450 114 T N 0.144 114.652 114.554 -0.078 0.000 2.653 114 T HA -0.301 4.050 4.350 0.001 0.000 0.268 114 T C 1.916 176.693 174.700 0.128 0.000 1.035 114 T CA 2.123 64.240 62.100 0.029 0.000 1.154 114 T CB -0.534 68.392 68.868 0.096 0.000 0.862 114 T HN 0.601 nan 8.240 nan 0.000 0.441 115 N N 0.363 119.161 118.700 0.162 0.000 2.188 115 N HA -0.066 4.674 4.740 0.001 0.000 0.184 115 N C 2.106 177.784 175.510 0.281 0.000 1.018 115 N CA 1.082 54.249 53.050 0.194 0.000 0.858 115 N CB -0.223 38.377 38.487 0.188 0.000 0.989 115 N HN 0.425 nan 8.380 nan 0.000 0.426 116 M N -0.274 119.542 119.600 0.361 0.000 2.080 116 M HA -0.175 4.306 4.480 0.001 0.000 0.260 116 M C 1.547 178.016 176.300 0.280 0.000 1.068 116 M CA 1.581 57.108 55.300 0.379 0.000 1.109 116 M CB -0.192 32.564 32.600 0.261 0.000 1.342 116 M HN 0.020 nan 8.290 nan 0.000 0.405 117 F N 0.536 120.492 119.950 0.010 0.000 2.134 117 F HA -0.173 4.354 4.527 0.001 0.000 0.299 117 F C 2.516 178.346 175.800 0.050 0.000 1.097 117 F CA 1.848 59.849 58.000 0.002 0.000 1.264 117 F CB -1.230 37.749 39.000 -0.035 0.000 1.001 117 F HN 0.195 nan 8.300 nan 0.000 0.479 118 T N -1.090 113.610 114.554 0.242 0.000 2.720 118 T HA -0.192 4.159 4.350 0.001 0.000 0.268 118 T C 2.333 177.097 174.700 0.107 0.000 1.037 118 T CA 1.759 63.953 62.100 0.157 0.000 1.144 118 T CB -0.485 68.458 68.868 0.126 0.000 0.864 118 T HN 0.160 nan 8.240 nan 0.000 0.444 119 S N 0.865 116.612 115.700 0.079 0.000 2.338 119 S HA 0.059 4.529 4.470 0.001 0.000 0.218 119 S C 2.080 176.696 174.600 0.026 0.000 1.032 119 S CA 0.941 59.146 58.200 0.009 0.000 0.999 119 S CB -0.355 62.780 63.200 -0.108 0.000 0.905 119 S HN 0.403 nan 8.310 nan 0.000 0.439 120 I N 1.375 121.943 120.570 -0.003 0.000 2.439 120 I HA -0.058 4.112 4.170 0.001 0.000 0.251 120 I C 1.675 177.935 176.117 0.238 0.000 1.139 120 I CA 0.990 62.309 61.300 0.031 0.000 1.438 120 I CB -0.093 37.821 38.000 -0.143 0.000 1.085 120 I HN 0.261 nan 8.210 nan 0.000 0.427 121 V N -2.939 117.062 119.914 0.145 0.000 3.253 121 V HA 0.466 4.586 4.120 0.001 0.000 0.320 121 V C 1.613 177.826 176.094 0.198 0.000 1.442 121 V CA 0.292 62.739 62.300 0.246 0.000 1.097 121 V CB -0.352 31.417 31.823 -0.090 0.000 1.008 121 V HN 0.221 nan 8.190 nan 0.000 0.463 122 G N 1.925 110.831 108.800 0.177 0.000 2.484 122 G HA2 -0.183 3.777 3.960 0.001 0.000 0.215 122 G HA3 -0.183 3.777 3.960 0.001 0.000 0.215 122 G C 1.204 176.211 174.900 0.179 0.000 1.219 122 G CA 1.459 46.650 45.100 0.152 0.000 0.791 122 G HN 0.550 nan 8.290 nan 0.000 0.550 123 N N -0.407 118.419 118.700 0.209 0.000 2.382 123 N HA 0.006 4.747 4.740 0.001 0.000 0.200 123 N C 2.280 177.999 175.510 0.348 0.000 1.122 123 N CA 0.899 54.099 53.050 0.251 0.000 0.870 123 N CB 0.287 38.921 38.487 0.245 0.000 1.176 123 N HN 0.286 nan 8.380 nan 0.000 0.474 124 V N -1.195 118.870 119.914 0.251 0.000 2.720 124 V HA -0.059 4.062 4.120 0.001 0.000 0.256 124 V C 1.639 177.783 176.094 0.083 0.000 1.082 124 V CA 1.283 63.605 62.300 0.038 0.000 1.101 124 V CB -1.159 30.457 31.823 -0.345 0.000 0.693 124 V HN -0.069 nan 8.190 nan 0.000 0.479 125 F N 2.420 122.436 119.950 0.109 0.000 2.502 125 F HA 0.296 4.824 4.527 0.001 0.000 0.298 125 F C 2.350 178.280 175.800 0.217 0.000 1.111 125 F CA 1.136 59.224 58.000 0.145 0.000 1.445 125 F CB -0.648 38.426 39.000 0.123 0.000 1.081 125 F HN 0.336 nan 8.300 nan 0.000 0.558 126 G N -1.615 107.397 108.800 0.355 0.000 3.088 126 G HA2 0.022 3.982 3.960 0.001 0.000 0.217 126 G HA3 0.022 3.982 3.960 0.001 0.000 0.217 126 G C 0.166 175.151 174.900 0.142 0.000 1.159 126 G CA -0.229 45.001 45.100 0.216 0.000 0.760 126 G HN 0.019 nan 8.290 nan 0.000 0.550 127 F N 1.390 121.350 119.950 0.017 0.000 2.578 127 F HA 0.183 4.710 4.527 0.001 0.000 0.376 127 F C 1.757 177.550 175.800 -0.012 0.000 1.085 127 F CA 0.202 58.192 58.000 -0.017 0.000 1.260 127 F CB 1.079 40.038 39.000 -0.068 0.000 1.095 127 F HN -0.046 nan 8.300 nan 0.000 0.573 128 K N 2.645 123.050 120.400 0.009 0.000 2.211 128 K HA -0.153 4.167 4.320 0.001 0.000 0.204 128 K C 1.868 178.509 176.600 0.068 0.000 1.047 128 K CA 1.222 57.518 56.287 0.015 0.000 0.935 128 K CB -0.112 32.365 32.500 -0.039 0.000 0.728 128 K HN 0.704 nan 8.250 nan 0.000 0.452 129 A N 0.970 123.872 122.820 0.136 0.000 2.206 129 A HA 0.057 4.377 4.320 0.001 0.000 0.211 129 A C 0.625 178.247 177.584 0.063 0.000 1.158 129 A CA 0.322 52.423 52.037 0.108 0.000 0.761 129 A CB -0.370 18.720 19.000 0.150 0.000 0.801 129 A HN 0.219 nan 8.150 nan 0.000 0.473 130 L N -5.770 115.496 121.223 0.071 0.000 2.323 130 L HA 0.690 5.030 4.340 0.001 0.000 0.265 130 L C 0.543 177.447 176.870 0.055 0.000 1.012 130 L CA -0.781 54.080 54.840 0.036 0.000 0.820 130 L CB 1.342 43.391 42.059 -0.018 0.000 1.334 130 L HN -0.037 nan 8.230 nan 0.000 0.427 131 R N 1.047 121.579 120.500 0.053 0.000 2.206 131 R HA 0.692 5.032 4.340 0.001 0.000 0.198 131 R C -0.082 176.267 176.300 0.082 0.000 0.986 131 R CA 0.609 56.741 56.100 0.053 0.000 1.029 131 R CB 0.568 30.894 30.300 0.043 0.000 0.966 131 R HN 0.851 nan 8.270 nan 0.000 0.487 132 A N 0.774 123.671 122.820 0.128 0.000 2.605 132 A HA 0.591 4.911 4.320 0.001 0.000 0.294 132 A C -2.105 175.589 177.584 0.183 0.000 1.062 132 A CA -0.620 51.586 52.037 0.281 0.000 0.682 132 A CB 1.634 20.768 19.000 0.222 0.000 1.278 132 A HN 0.041 nan 8.150 nan 0.000 0.410 133 L N 0.793 122.123 121.223 0.178 0.000 2.493 133 L HA 0.764 5.105 4.340 0.001 0.000 0.265 133 L C -0.598 176.187 176.870 -0.141 0.000 0.954 133 L CA -0.109 54.622 54.840 -0.183 0.000 0.844 133 L CB 1.915 43.582 42.059 -0.653 0.000 1.302 133 L HN 0.815 nan 8.230 nan 0.000 0.405 134 R N 4.206 124.714 120.500 0.013 0.000 2.532 134 R HA 0.515 4.855 4.340 0.001 0.000 0.297 134 R C -1.656 174.705 176.300 0.101 0.000 0.984 134 R CA -0.932 55.246 56.100 0.131 0.000 0.884 134 R CB 1.644 32.001 30.300 0.094 0.000 1.182 134 R HN 0.664 nan 8.270 nan 0.000 0.442 135 L N 4.861 126.175 121.223 0.152 0.000 2.385 135 L HA 0.158 4.498 4.340 0.001 0.000 0.281 135 L C 0.840 177.599 176.870 -0.185 0.000 1.106 135 L CA 0.668 55.400 54.840 -0.180 0.000 0.856 135 L CB 0.865 42.807 42.059 -0.195 0.000 1.186 135 L HN 0.696 nan 8.230 nan 0.000 0.453 136 E N 2.298 122.289 120.200 -0.349 0.000 2.190 136 E HA 0.078 4.428 4.350 0.001 0.000 0.191 136 E C -0.161 176.212 176.600 -0.379 0.000 0.978 136 E CA 0.517 56.673 56.400 -0.406 0.000 0.839 136 E CB 0.393 29.580 29.700 -0.854 0.000 0.787 136 E HN 0.675 nan 8.360 nan 0.000 0.473 137 D N -1.121 119.061 120.400 -0.363 0.000 2.653 137 D HA 0.404 5.044 4.640 0.001 0.000 0.258 137 D C -1.517 174.829 176.300 0.077 0.000 1.252 137 D CA -0.471 53.476 54.000 -0.089 0.000 0.777 137 D CB 1.457 42.233 40.800 -0.041 0.000 1.339 137 D HN -0.158 nan 8.370 nan 0.000 0.422 138 L N 1.294 122.587 121.223 0.116 0.000 2.431 138 L HA 0.497 4.837 4.340 0.001 0.000 0.266 138 L C -0.241 176.551 176.870 -0.130 0.000 0.978 138 L CA -0.896 53.919 54.840 -0.041 0.000 0.822 138 L CB 2.288 44.264 42.059 -0.139 0.000 1.310 138 L HN 0.168 nan 8.230 nan 0.000 0.409 139 R N 4.358 124.546 120.500 -0.521 0.000 2.230 139 R HA 0.359 4.699 4.340 0.001 0.000 0.337 139 R C -0.861 175.226 176.300 -0.356 0.000 1.063 139 R CA -0.624 55.181 56.100 -0.491 0.000 0.935 139 R CB 0.324 30.152 30.300 -0.786 0.000 1.121 139 R HN 0.440 nan 8.270 nan 0.000 0.486 140 I N 7.588 127.959 120.570 -0.333 0.000 2.322 140 I HA 0.240 4.410 4.170 0.001 0.000 0.292 140 I C -1.905 174.064 176.117 -0.247 0.000 1.060 140 I CA -2.664 58.471 61.300 -0.273 0.000 1.309 140 I CB 0.814 38.618 38.000 -0.327 0.000 1.415 140 I HN 0.234 nan 8.210 nan 0.000 0.492 141 P HA 0.227 nan 4.420 nan 0.000 0.274 141 P C -2.262 175.023 177.300 -0.025 0.000 1.231 141 P CA -1.495 61.556 63.100 -0.080 0.000 0.790 141 P CB 0.445 32.125 31.700 -0.033 0.000 0.951 142 P HA -0.212 nan 4.420 nan 0.000 0.216 142 P C 1.507 178.850 177.300 0.072 0.000 1.150 142 P CA 2.299 65.416 63.100 0.028 0.000 0.843 142 P CB -0.460 31.262 31.700 0.037 0.000 0.787 143 A N -2.166 120.703 122.820 0.081 0.000 2.019 143 A HA -0.224 4.097 4.320 0.001 0.000 0.219 143 A C 2.186 179.886 177.584 0.193 0.000 1.164 143 A CA 1.378 53.482 52.037 0.112 0.000 0.644 143 A CB -1.614 17.443 19.000 0.095 0.000 0.805 143 A HN 0.161 nan 8.150 nan 0.000 0.449 144 Y N -0.091 120.238 120.300 0.047 0.000 2.301 144 Y HA 0.001 4.552 4.550 0.001 0.000 0.295 144 Y C 2.371 178.410 175.900 0.233 0.000 1.119 144 Y CA 0.893 59.054 58.100 0.103 0.000 1.162 144 Y CB -0.346 38.133 38.460 0.030 0.000 1.046 144 Y HN 0.043 nan 8.280 nan 0.000 0.538 145 V N 0.930 120.919 119.914 0.126 0.000 2.324 145 V HA -0.352 3.768 4.120 0.001 0.000 0.250 145 V C 2.274 178.480 176.094 0.186 0.000 1.060 145 V CA 2.195 64.560 62.300 0.107 0.000 1.042 145 V CB -0.554 31.312 31.823 0.073 0.000 0.650 145 V HN 0.259 nan 8.190 nan 0.000 0.450 146 K N 0.500 120.977 120.400 0.128 0.000 2.442 146 K HA -0.096 4.224 4.320 0.001 0.000 0.198 146 K C 2.079 178.710 176.600 0.052 0.000 1.044 146 K CA 1.565 57.909 56.287 0.095 0.000 0.948 146 K CB -0.774 31.770 32.500 0.074 0.000 0.762 146 K HN 0.779 nan 8.250 nan 0.000 0.472 147 T N -2.057 112.498 114.554 0.002 0.000 3.113 147 T HA 0.061 4.412 4.350 0.001 0.000 0.256 147 T C 0.564 175.061 174.700 -0.339 0.000 1.131 147 T CA -0.060 61.933 62.100 -0.178 0.000 1.074 147 T CB -0.241 68.455 68.868 -0.286 0.000 0.944 147 T HN -0.153 nan 8.240 nan 0.000 0.516 148 F N 0.464 120.335 119.950 -0.133 0.000 2.422 148 F HA 0.520 5.047 4.527 0.001 0.000 0.333 148 F C 1.369 177.131 175.800 -0.064 0.000 1.095 148 F CA -1.252 56.680 58.000 -0.113 0.000 1.038 148 F CB 1.574 40.494 39.000 -0.134 0.000 1.156 148 F HN -0.264 nan 8.300 nan 0.000 0.483 149 V N 2.288 122.259 119.914 0.095 0.000 2.295 149 V HA 0.004 4.124 4.120 0.001 0.000 0.246 149 V C 1.340 177.467 176.094 0.054 0.000 1.049 149 V CA 1.615 63.943 62.300 0.046 0.000 1.024 149 V CB -1.292 30.538 31.823 0.012 0.000 0.648 149 V HN 1.152 nan 8.190 nan 0.000 0.447 153 H N -0.836 118.275 119.070 0.068 0.000 1.855 153 H HA 0.481 5.037 4.556 0.001 0.000 0.178 153 H C 1.015 176.373 175.328 0.050 0.000 0.923 153 H CA 1.120 57.231 56.048 0.105 0.000 0.993 153 H CB 0.542 30.466 29.762 0.269 0.000 1.078 153 H HN 0.295 nan 8.280 nan 0.000 0.349 154 G N 1.183 110.057 108.800 0.124 0.000 2.746 154 G HA2 -0.207 3.754 3.960 0.001 0.000 0.685 154 G HA3 -0.207 3.754 3.960 0.001 0.000 0.685 154 G C 0.760 175.678 174.900 0.030 0.000 1.350 154 G CA -0.041 45.079 45.100 0.033 0.000 0.837 154 G HN 0.206 nan 8.290 nan 0.000 0.564 155 I N 0.128 120.698 120.570 -0.000 0.000 2.163 155 I HA -0.244 3.926 4.170 0.001 0.000 0.243 155 I C 2.985 179.118 176.117 0.028 0.000 1.085 155 I CA 2.313 63.611 61.300 -0.004 0.000 1.347 155 I CB -0.280 37.715 38.000 -0.008 0.000 1.044 155 I HN 0.613 nan 8.210 nan 0.000 0.408 156 Q N 0.066 119.899 119.800 0.056 0.000 2.050 156 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 156 Q C 2.293 178.363 176.000 0.117 0.000 0.980 156 Q CA 1.464 57.322 55.803 0.092 0.000 0.840 156 Q CB -0.457 28.333 28.738 0.087 0.000 0.898 156 Q HN 0.345 nan 8.270 nan 0.000 0.424 157 V N 0.615 120.605 119.914 0.127 0.000 2.427 157 V HA -0.237 3.883 4.120 0.001 0.000 0.248 157 V C 2.175 178.384 176.094 0.191 0.000 1.051 157 V CA 1.923 64.329 62.300 0.177 0.000 1.048 157 V CB -0.506 31.463 31.823 0.244 0.000 0.666 157 V HN 0.445 nan 8.190 nan 0.000 0.456 158 E N 0.357 120.608 120.200 0.085 0.000 2.031 158 E HA -0.246 4.104 4.350 0.001 0.000 0.193 158 E C 2.510 179.100 176.600 -0.017 0.000 0.994 158 E CA 1.396 57.712 56.400 -0.141 0.000 0.800 158 E CB -0.066 29.352 29.700 -0.470 0.000 0.752 158 E HN 0.489 nan 8.360 nan 0.000 0.447 159 R N 0.359 120.842 120.500 -0.029 0.000 2.091 159 R HA -0.138 4.202 4.340 0.001 0.000 0.238 159 R C 2.033 178.250 176.300 -0.137 0.000 1.136 159 R CA 1.554 57.581 56.100 -0.120 0.000 0.959 159 R CB -0.209 30.061 30.300 -0.050 0.000 0.856 159 R HN 0.283 nan 8.270 nan 0.000 0.437 160 D N 0.487 120.945 120.400 0.096 0.000 2.117 160 D HA -0.129 4.511 4.640 0.001 0.000 0.197 160 D C 1.694 178.071 176.300 0.128 0.000 0.987 160 D CA 1.293 55.403 54.000 0.183 0.000 0.829 160 D CB -0.009 40.913 40.800 0.203 0.000 0.961 160 D HN 0.205 nan 8.370 nan 0.000 0.460 161 K N 0.009 120.505 120.400 0.160 0.000 2.155 161 K HA 0.053 4.373 4.320 0.001 0.000 0.203 161 K C 2.123 178.805 176.600 0.136 0.000 1.052 161 K CA 0.404 56.783 56.287 0.153 0.000 0.948 161 K CB 0.086 32.695 32.500 0.181 0.000 0.728 161 K HN 0.131 nan 8.250 nan 0.000 0.448 162 L N 0.451 121.760 121.223 0.142 0.000 2.418 162 L HA 0.001 4.341 4.340 0.001 0.000 0.218 162 L C 0.570 177.411 176.870 -0.049 0.000 1.125 162 L CA 0.091 54.980 54.840 0.081 0.000 0.835 162 L CB -0.412 41.700 42.059 0.088 0.000 0.953 162 L HN 0.391 nan 8.230 nan 0.000 0.454 163 N N 1.384 120.004 118.700 -0.133 0.000 2.738 163 N HA -0.184 4.556 4.740 0.001 0.000 0.249 163 N C -0.555 174.730 175.510 -0.375 0.000 1.047 163 N CA 0.403 53.339 53.050 -0.189 0.000 0.707 163 N CB -0.393 38.105 38.487 0.017 0.000 0.937 163 N HN 0.371 nan 8.380 nan 0.000 0.545 164 K N 1.526 121.511 120.400 -0.692 0.000 2.502 164 K HA 0.402 4.723 4.320 0.001 0.000 0.254 164 K C -1.460 174.766 176.600 -0.623 0.000 0.947 164 K CA -0.360 55.646 56.287 -0.468 0.000 0.834 164 K CB 1.104 33.457 32.500 -0.246 0.000 1.112 164 K HN 0.120 nan 8.250 nan 0.000 0.427 165 Y N -0.644 119.664 120.300 0.014 0.000 2.562 165 Y HA 0.446 4.996 4.550 0.001 0.000 0.345 165 Y C 1.004 176.910 175.900 0.009 0.000 1.045 165 Y CA -0.703 57.406 58.100 0.015 0.000 1.028 165 Y CB 2.550 41.021 38.460 0.017 0.000 1.297 165 Y HN 0.741 nan 8.280 nan 0.000 0.463 166 G N 1.297 110.203 108.800 0.176 0.000 2.175 166 G HA2 -0.178 3.782 3.960 0.001 0.000 0.244 166 G HA3 -0.178 3.782 3.960 0.001 0.000 0.244 166 G C -0.226 174.712 174.900 0.063 0.000 0.982 166 G CA 0.139 45.300 45.100 0.102 0.000 0.641 166 G HN 0.912 nan 8.290 nan 0.000 0.527 167 R N -1.245 119.287 120.500 0.053 0.000 2.712 167 R HA 0.623 4.963 4.340 0.001 0.000 0.272 167 R C 0.361 176.676 176.300 0.026 0.000 1.032 167 R CA -0.501 55.620 56.100 0.035 0.000 0.874 167 R CB 0.144 30.458 30.300 0.023 0.000 1.256 167 R HN 0.999 nan 8.270 nan 0.000 0.468 168 G N 1.363 110.180 108.800 0.029 0.000 2.554 168 G HA2 0.338 4.299 3.960 0.001 0.000 0.238 168 G HA3 0.338 4.299 3.960 0.001 0.000 0.238 168 G C -0.145 174.759 174.900 0.006 0.000 1.259 168 G CA -0.785 44.326 45.100 0.018 0.000 0.843 168 G HN 0.382 nan 8.290 nan 0.000 0.582 169 L N 0.221 121.444 121.223 -0.001 0.000 2.418 169 L HA 0.425 4.766 4.340 0.001 0.000 0.265 169 L C 0.239 177.135 176.870 0.043 0.000 1.143 169 L CA -0.490 54.355 54.840 0.009 0.000 0.809 169 L CB 1.027 43.134 42.059 0.080 0.000 1.124 169 L HN 0.224 nan 8.230 nan 0.000 0.456 170 L N 1.353 122.595 121.223 0.031 0.000 2.341 170 L HA 0.716 5.057 4.340 0.001 0.000 0.278 170 L C 0.246 177.181 176.870 0.109 0.000 1.005 170 L CA -0.267 54.627 54.840 0.090 0.000 0.818 170 L CB 1.796 43.892 42.059 0.061 0.000 1.259 170 L HN 0.726 nan 8.230 nan 0.000 0.418 171 G N 0.829 109.714 108.800 0.143 0.000 3.015 171 G HA2 0.650 4.610 3.960 0.001 0.000 0.281 171 G HA3 0.650 4.610 3.960 0.001 0.000 0.281 171 G C -1.900 173.037 174.900 0.061 0.000 1.386 171 G CA -0.517 44.640 45.100 0.096 0.000 0.959 171 G HN 0.683 nan 8.290 nan 0.000 0.522 172 C N -0.188 119.097 119.300 -0.026 0.000 3.178 172 C HA 0.625 5.085 4.460 0.001 0.000 0.428 172 C C -0.348 174.613 174.990 -0.048 0.000 0.967 172 C CA -0.472 58.548 59.018 0.002 0.000 1.205 172 C CB 0.453 28.215 27.740 0.036 0.000 1.584 172 C HN 0.844 nan 8.230 nan 0.000 0.591 173 T N 7.135 121.684 114.554 -0.008 0.000 2.780 173 T HA 0.393 4.744 4.350 0.001 0.000 0.294 173 T C 0.570 175.275 174.700 0.008 0.000 0.949 173 T CA -0.237 61.868 62.100 0.009 0.000 1.074 173 T CB 0.318 69.222 68.868 0.059 0.000 0.910 173 T HN 0.575 nan 8.240 nan 0.000 0.501 174 I N 4.070 124.631 120.570 -0.014 0.000 2.752 174 I HA 0.174 4.344 4.170 0.001 0.000 0.287 174 I C 0.689 176.786 176.117 -0.034 0.000 1.188 174 I CA 0.256 61.484 61.300 -0.119 0.000 1.427 174 I CB -0.084 37.623 38.000 -0.488 0.000 1.365 174 I HN 0.459 nan 8.210 nan 0.000 0.585 175 K N 6.319 126.698 120.400 -0.035 0.000 2.477 175 K HA 0.555 4.875 4.320 0.001 0.000 0.255 175 K C -2.457 174.148 176.600 0.009 0.000 0.952 175 K CA -1.583 54.716 56.287 0.019 0.000 0.826 175 K CB 1.708 34.231 32.500 0.039 0.000 1.331 175 K HN 0.289 nan 8.250 nan 0.000 0.437 176 P HA 0.155 nan 4.420 nan 0.000 0.270 176 P C 0.270 177.603 177.300 0.055 0.000 1.223 176 P CA -0.204 62.912 63.100 0.027 0.000 0.785 176 P CB 0.903 32.601 31.700 -0.004 0.000 0.923 177 K N 0.150 120.581 120.400 0.052 0.000 2.020 177 K HA -0.085 4.235 4.320 0.001 0.000 0.212 177 K C 0.811 177.476 176.600 0.109 0.000 1.050 177 K CA 1.280 57.619 56.287 0.086 0.000 0.929 177 K CB -0.331 32.203 32.500 0.055 0.000 0.714 177 K HN 0.386 nan 8.250 nan 0.000 0.443 178 L N -2.070 119.148 121.223 -0.007 0.000 2.309 178 L HA 0.431 4.771 4.340 0.001 0.000 0.261 178 L C 0.794 177.355 176.870 -0.517 0.000 1.021 178 L CA -0.329 54.398 54.840 -0.189 0.000 0.823 178 L CB 2.188 44.165 42.059 -0.137 0.000 1.366 178 L HN 0.495 nan 8.230 nan 0.000 0.423 179 G N 0.911 108.924 108.800 -1.311 0.000 2.253 179 G HA2 -0.177 3.784 3.960 0.001 0.000 0.209 179 G HA3 -0.177 3.784 3.960 0.001 0.000 0.209 179 G C -0.173 174.525 174.900 -0.337 0.000 0.997 179 G CA -0.584 43.976 45.100 -0.900 0.000 0.640 179 G HN 0.308 nan 8.290 nan 0.000 0.496 180 L N 2.571 123.759 121.223 -0.059 0.000 2.350 180 L HA 0.543 4.884 4.340 0.001 0.000 0.275 180 L C 1.512 178.578 176.870 0.326 0.000 1.099 180 L CA -0.043 54.901 54.840 0.173 0.000 0.808 180 L CB 1.434 43.663 42.059 0.283 0.000 1.149 180 L HN 0.472 nan 8.230 nan 0.000 0.442 181 S N 1.840 117.675 115.700 0.225 0.000 2.600 181 S HA 0.233 4.703 4.470 0.001 0.000 0.265 181 S C 1.141 175.853 174.600 0.185 0.000 1.325 181 S CA -0.135 58.182 58.200 0.196 0.000 1.002 181 S CB 1.498 64.754 63.200 0.094 0.000 0.921 181 S HN 0.716 nan 8.310 nan 0.000 0.554 182 A N 1.795 124.706 122.820 0.152 0.000 1.892 182 A HA -0.174 4.146 4.320 0.001 0.000 0.218 182 A C 2.130 179.722 177.584 0.014 0.000 1.188 182 A CA 2.264 54.419 52.037 0.196 0.000 0.631 182 A CB -1.165 18.041 19.000 0.342 0.000 0.822 182 A HN 0.968 nan 8.150 nan 0.000 0.447 183 K N -0.001 120.168 120.400 -0.386 0.000 2.057 183 K HA -0.142 4.178 4.320 0.001 0.000 0.207 183 K C 1.692 178.107 176.600 -0.310 0.000 1.049 183 K CA 1.888 57.660 56.287 -0.858 0.000 0.931 183 K CB -0.281 31.744 32.500 -0.792 0.000 0.714 183 K HN 0.431 nan 8.250 nan 0.000 0.440 184 N N -0.443 118.194 118.700 -0.105 0.000 2.244 184 N HA -0.149 4.591 4.740 0.001 0.000 0.183 184 N C 1.509 177.044 175.510 0.042 0.000 1.016 184 N CA 0.998 54.038 53.050 -0.016 0.000 0.866 184 N CB -0.357 38.143 38.487 0.022 0.000 0.980 184 N HN 0.248 nan 8.380 nan 0.000 0.430 185 Y N 1.235 121.532 120.300 -0.005 0.000 2.128 185 Y HA -0.145 4.406 4.550 0.001 0.000 0.284 185 Y C 2.448 178.352 175.900 0.007 0.000 1.154 185 Y CA 1.914 60.035 58.100 0.035 0.000 1.149 185 Y CB -0.643 37.868 38.460 0.085 0.000 0.976 185 Y HN 0.083 nan 8.280 nan 0.000 0.505 186 G N -0.875 108.010 108.800 0.143 0.000 2.422 186 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 186 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 186 G C 1.735 176.679 174.900 0.074 0.000 1.140 186 G CA 0.708 45.870 45.100 0.103 0.000 0.775 186 G HN 0.331 nan 8.290 nan 0.000 0.545 187 R N 0.543 121.062 120.500 0.032 0.000 2.070 187 R HA 0.026 4.366 4.340 0.001 0.000 0.233 187 R C 2.828 179.166 176.300 0.063 0.000 1.137 187 R CA 1.591 57.730 56.100 0.066 0.000 0.945 187 R CB -0.456 29.850 30.300 0.011 0.000 0.845 187 R HN 0.233 nan 8.270 nan 0.000 0.430 188 A N 0.370 123.182 122.820 -0.014 0.000 1.940 188 A HA -0.109 4.211 4.320 0.001 0.000 0.219 188 A C 2.292 179.843 177.584 -0.054 0.000 1.176 188 A CA 1.670 53.672 52.037 -0.058 0.000 0.631 188 A CB -0.575 18.344 19.000 -0.135 0.000 0.814 188 A HN 0.255 nan 8.150 nan 0.000 0.446 189 V N -1.194 118.694 119.914 -0.043 0.000 2.261 189 V HA -0.284 3.836 4.120 0.001 0.000 0.246 189 V C 2.375 178.495 176.094 0.043 0.000 1.047 189 V CA 2.168 64.466 62.300 -0.004 0.000 1.015 189 V CB -1.083 30.716 31.823 -0.040 0.000 0.642 189 V HN 0.744 nan 8.190 nan 0.000 0.446 190 Y N 1.541 121.830 120.300 -0.019 0.000 2.114 190 Y HA -0.252 4.299 4.550 0.001 0.000 0.282 190 Y C 2.547 178.444 175.900 -0.005 0.000 1.165 190 Y CA 2.064 60.161 58.100 -0.005 0.000 1.148 190 Y CB -0.385 38.079 38.460 0.006 0.000 0.972 190 Y HN 0.290 nan 8.280 nan 0.000 0.504 191 E N -0.543 119.446 120.200 -0.352 0.000 2.106 191 E HA -0.190 4.161 4.350 0.001 0.000 0.192 191 E C 2.484 178.929 176.600 -0.258 0.000 0.984 191 E CA 1.306 57.459 56.400 -0.412 0.000 0.806 191 E CB -0.836 28.754 29.700 -0.182 0.000 0.750 191 E HN 0.555 nan 8.360 nan 0.000 0.458 192 C N 0.652 119.863 119.300 -0.148 0.000 2.462 192 C HA -0.057 4.403 4.460 0.001 0.000 0.278 192 C C 2.875 177.805 174.990 -0.099 0.000 1.253 192 C CA 0.324 59.286 59.018 -0.094 0.000 1.713 192 C CB -1.130 26.584 27.740 -0.044 0.000 2.049 192 C HN 0.359 nan 8.230 nan 0.000 0.477 193 L N 1.355 122.528 121.223 -0.084 0.000 2.083 193 L HA -0.177 4.163 4.340 0.001 0.000 0.209 193 L C 2.880 179.695 176.870 -0.090 0.000 1.083 193 L CA 1.876 56.679 54.840 -0.061 0.000 0.752 193 L CB -0.760 41.296 42.059 -0.005 0.000 0.899 193 L HN 0.490 nan 8.230 nan 0.000 0.433 194 R N 0.435 120.833 120.500 -0.171 0.000 2.237 194 R HA -0.057 4.283 4.340 0.001 0.000 0.219 194 R C 1.885 178.111 176.300 -0.125 0.000 1.080 194 R CA 1.244 57.247 56.100 -0.162 0.000 0.995 194 R CB -0.655 29.450 30.300 -0.325 0.000 0.875 194 R HN 0.267 nan 8.270 nan 0.000 0.462 195 G N -0.499 108.222 108.800 -0.132 0.000 2.880 195 G HA2 0.250 4.210 3.960 0.001 0.000 0.209 195 G HA3 0.250 4.210 3.960 0.001 0.000 0.209 195 G C 0.886 175.739 174.900 -0.078 0.000 1.157 195 G CA 0.278 45.316 45.100 -0.104 0.000 0.779 195 G HN 0.574 nan 8.290 nan 0.000 0.539 196 G N -0.789 107.968 108.800 -0.071 0.000 2.273 196 G HA2 -0.158 3.802 3.960 0.001 0.000 0.162 196 G HA3 -0.158 3.802 3.960 0.001 0.000 0.162 196 G C 0.229 175.088 174.900 -0.068 0.000 1.006 196 G CA -0.384 44.679 45.100 -0.060 0.000 0.704 196 G HN 0.311 nan 8.290 nan 0.000 0.487 197 L N 1.285 122.466 121.223 -0.070 0.000 2.395 197 L HA 0.374 4.715 4.340 0.001 0.000 0.269 197 L C 1.053 177.847 176.870 -0.127 0.000 1.133 197 L CA -0.693 54.105 54.840 -0.069 0.000 0.812 197 L CB 0.661 42.699 42.059 -0.036 0.000 1.125 197 L HN -0.006 nan 8.230 nan 0.000 0.452 198 D N 1.400 121.673 120.400 -0.213 0.000 2.183 198 D HA 0.039 4.680 4.640 0.001 0.000 0.205 198 D C -0.115 175.829 176.300 -0.594 0.000 0.962 198 D CA 1.520 55.235 54.000 -0.476 0.000 0.849 198 D CB 0.317 40.686 40.800 -0.719 0.000 0.978 198 D HN 0.138 nan 8.370 nan 0.000 0.488 199 F N -0.179 119.741 119.950 -0.050 0.000 2.613 199 F HA 0.323 4.850 4.527 0.001 0.000 0.314 199 F C 0.635 176.295 175.800 -0.233 0.000 1.075 199 F CA -1.025 56.880 58.000 -0.158 0.000 0.945 199 F CB 1.743 40.587 39.000 -0.259 0.000 1.310 199 F HN -0.340 nan 8.300 nan 0.000 0.467 203 D N 1.217 121.754 120.400 0.228 0.000 2.419 203 D HA -0.033 4.608 4.640 0.001 0.000 0.236 203 D C 1.585 177.886 176.300 0.000 0.000 1.165 203 D CA 0.103 54.169 54.000 0.109 0.000 0.882 203 D CB 1.014 41.892 40.800 0.130 0.000 1.201 203 D HN 0.409 nan 8.370 nan 0.000 0.443 204 E N 2.543 122.630 120.200 -0.189 0.000 2.130 204 E HA -0.280 4.070 4.350 0.001 0.000 0.196 204 E C 0.725 177.219 176.600 -0.175 0.000 0.998 204 E CA 1.354 57.520 56.400 -0.391 0.000 0.806 204 E CB -0.422 28.659 29.700 -1.033 0.000 0.738 204 E HN 0.527 nan 8.360 nan 0.000 0.459 205 N N 0.986 119.635 118.700 -0.085 0.000 2.336 205 N HA 0.007 4.748 4.740 0.001 0.000 0.189 205 N C 0.046 175.589 175.510 0.054 0.000 1.113 205 N CA -0.066 52.973 53.050 -0.018 0.000 0.858 205 N CB 0.104 38.591 38.487 -0.000 0.000 0.970 205 N HN -0.040 nan 8.380 nan 0.000 0.471 206 V N 1.951 121.912 119.914 0.079 0.000 2.397 206 V HA 0.145 4.266 4.120 0.001 0.000 0.262 206 V C 0.332 176.467 176.094 0.068 0.000 1.047 206 V CA -0.078 62.287 62.300 0.109 0.000 1.003 206 V CB -0.521 31.379 31.823 0.129 0.000 1.037 206 V HN 0.323 nan 8.190 nan 0.000 0.480 207 N N 2.604 121.328 118.700 0.039 0.000 2.833 207 N HA 0.259 5.000 4.740 0.001 0.000 0.168 207 N C -0.239 175.291 175.510 0.033 0.000 1.383 207 N CA -0.418 52.647 53.050 0.026 0.000 1.103 207 N CB 0.597 39.075 38.487 -0.015 0.000 1.235 207 N HN 0.497 nan 8.380 nan 0.000 0.437 208 S N 0.153 115.849 115.700 -0.008 0.000 2.672 208 S HA 0.475 4.945 4.470 0.001 0.000 0.291 208 S C -1.687 172.837 174.600 -0.127 0.000 1.145 208 S CA -0.392 57.809 58.200 0.001 0.000 1.013 208 S CB 1.261 64.570 63.200 0.181 0.000 1.017 208 S HN 0.267 nan 8.310 nan 0.000 0.487 209 Q N 3.129 122.741 119.800 -0.312 0.000 2.553 209 Q HA 0.466 4.806 4.340 0.001 0.000 0.293 209 Q C -2.107 173.632 176.000 -0.435 0.000 1.038 209 Q CA -1.749 53.796 55.803 -0.429 0.000 0.777 209 Q CB 1.725 30.014 28.738 -0.747 0.000 1.487 209 Q HN 0.266 nan 8.270 nan 0.000 0.426 210 P HA -0.165 nan 4.420 nan 0.000 0.216 210 P C 0.558 177.807 177.300 -0.084 0.000 1.150 210 P CA 1.329 64.363 63.100 -0.109 0.000 0.837 210 P CB 0.053 31.759 31.700 0.011 0.000 0.786 211 F N -2.528 117.436 119.950 0.023 0.000 2.558 211 F HA 0.281 4.809 4.527 0.001 0.000 0.298 211 F C 0.970 176.787 175.800 0.029 0.000 1.119 211 F CA 0.100 58.117 58.000 0.028 0.000 1.451 211 F CB -0.531 38.489 39.000 0.035 0.000 1.091 211 F HN -0.189 nan 8.300 nan 0.000 0.563 212 M N 1.393 120.721 119.600 -0.454 0.000 2.310 212 M HA 0.343 4.823 4.480 0.001 0.000 0.242 212 M C -1.422 174.720 176.300 -0.263 0.000 1.000 212 M CA -0.553 54.622 55.300 -0.209 0.000 0.970 212 M CB 1.052 33.636 32.600 -0.028 0.000 2.191 212 M HN -0.199 nan 8.290 nan 0.000 0.470 213 R N 3.805 124.211 120.500 -0.157 0.000 2.490 213 R HA 0.226 4.566 4.340 0.001 0.000 0.278 213 R C 1.090 177.305 176.300 -0.141 0.000 1.069 213 R CA -0.166 55.839 56.100 -0.159 0.000 1.080 213 R CB 0.511 30.691 30.300 -0.199 0.000 1.030 213 R HN 0.947 nan 8.270 nan 0.000 0.491 214 W N 4.177 125.363 121.300 -0.189 0.000 2.338 214 W HA -0.153 4.507 4.660 0.001 0.000 0.304 214 W C 1.101 177.425 176.519 -0.326 0.000 1.212 214 W CA 0.725 57.927 57.345 -0.239 0.000 1.264 214 W CB -0.464 28.773 29.460 -0.372 0.000 1.142 214 W HN 0.548 nan 8.180 nan 0.000 0.512 215 R N 0.989 120.704 120.500 -1.309 0.000 2.115 215 R HA -0.126 4.214 4.340 0.001 0.000 0.230 215 R C 1.796 177.827 176.300 -0.449 0.000 1.111 215 R CA 1.871 57.246 56.100 -1.209 0.000 0.976 215 R CB -0.288 29.088 30.300 -1.541 0.000 0.870 215 R HN 0.019 nan 8.270 nan 0.000 0.445 216 D N -0.067 120.145 120.400 -0.313 0.000 2.097 216 D HA -0.188 4.452 4.640 0.001 0.000 0.197 216 D C 1.839 178.197 176.300 0.095 0.000 0.984 216 D CA 0.995 54.925 54.000 -0.116 0.000 0.826 216 D CB -0.229 40.571 40.800 -0.000 0.000 0.973 216 D HN 0.227 nan 8.370 nan 0.000 0.460 217 R N -0.127 120.471 120.500 0.163 0.000 2.083 217 R HA -0.164 4.176 4.340 0.001 0.000 0.237 217 R C 2.264 178.777 176.300 0.354 0.000 1.137 217 R CA 1.155 57.420 56.100 0.276 0.000 0.951 217 R CB -0.381 30.036 30.300 0.195 0.000 0.851 217 R HN 0.025 nan 8.270 nan 0.000 0.434 218 F N 0.761 120.755 119.950 0.074 0.000 2.120 218 F HA -0.202 4.326 4.527 0.001 0.000 0.300 218 F C 2.148 177.966 175.800 0.031 0.000 1.095 218 F CA 1.042 59.100 58.000 0.096 0.000 1.249 218 F CB -0.776 38.325 39.000 0.169 0.000 0.995 218 F HN 0.071 nan 8.300 nan 0.000 0.480 219 L N -1.515 119.790 121.223 0.136 0.000 2.027 219 L HA -0.186 4.155 4.340 0.001 0.000 0.206 219 L C 2.292 179.133 176.870 -0.050 0.000 1.074 219 L CA 1.560 56.373 54.840 -0.045 0.000 0.745 219 L CB -0.926 40.978 42.059 -0.258 0.000 0.898 219 L HN -0.048 nan 8.230 nan 0.000 0.433 220 F N -1.503 118.485 119.950 0.064 0.000 2.146 220 F HA -0.168 4.360 4.527 0.001 0.000 0.298 220 F C 2.414 178.230 175.800 0.025 0.000 1.096 220 F CA 1.080 59.108 58.000 0.047 0.000 1.275 220 F CB -1.053 37.983 39.000 0.059 0.000 1.008 220 F HN -0.186 nan 8.300 nan 0.000 0.480 221 V N -0.144 119.878 119.914 0.181 0.000 2.343 221 V HA -0.303 3.817 4.120 0.001 0.000 0.247 221 V C 2.584 178.659 176.094 -0.033 0.000 1.051 221 V CA 1.698 64.000 62.300 0.003 0.000 1.036 221 V CB -1.313 30.411 31.823 -0.166 0.000 0.654 221 V HN 0.349 nan 8.190 nan 0.000 0.451 222 A N -0.576 122.239 122.820 -0.007 0.000 1.908 222 A HA -0.295 4.025 4.320 0.001 0.000 0.218 222 A C 2.292 179.869 177.584 -0.011 0.000 1.181 222 A CA 2.081 54.078 52.037 -0.066 0.000 0.627 222 A CB -0.534 18.506 19.000 0.067 0.000 0.818 222 A HN 0.623 nan 8.150 nan 0.000 0.445 223 E N -0.229 120.029 120.200 0.097 0.000 2.085 223 E HA -0.161 4.189 4.350 0.001 0.000 0.194 223 E C 2.157 178.809 176.600 0.085 0.000 0.994 223 E CA 1.094 57.574 56.400 0.134 0.000 0.801 223 E CB -0.233 29.548 29.700 0.136 0.000 0.743 223 E HN 0.556 nan 8.360 nan 0.000 0.453 224 A N 0.933 123.793 122.820 0.067 0.000 1.898 224 A HA -0.124 4.197 4.320 0.001 0.000 0.216 224 A C 2.145 179.781 177.584 0.086 0.000 1.181 224 A CA 1.038 53.130 52.037 0.091 0.000 0.620 224 A CB -0.533 18.539 19.000 0.119 0.000 0.819 224 A HN 0.297 nan 8.150 nan 0.000 0.442 225 I N -1.672 118.875 120.570 -0.039 0.000 2.163 225 I HA -0.296 3.874 4.170 0.001 0.000 0.243 225 I C 2.306 178.379 176.117 -0.073 0.000 1.085 225 I CA 1.499 62.731 61.300 -0.114 0.000 1.347 225 I CB -0.391 37.421 38.000 -0.314 0.000 1.044 225 I HN 0.389 nan 8.210 nan 0.000 0.408 226 Y N 0.580 120.925 120.300 0.074 0.000 2.314 226 Y HA -0.141 4.409 4.550 0.001 0.000 0.293 226 Y C 2.501 178.431 175.900 0.051 0.000 1.129 226 Y CA 0.878 59.011 58.100 0.055 0.000 1.201 226 Y CB -0.601 37.881 38.460 0.037 0.000 0.999 226 Y HN 0.078 nan 8.280 nan 0.000 0.541 227 K N 0.319 120.821 120.400 0.170 0.000 2.025 227 K HA -0.146 4.174 4.320 0.001 0.000 0.207 227 K C 2.294 179.013 176.600 0.199 0.000 1.049 227 K CA 1.196 57.538 56.287 0.091 0.000 0.933 227 K CB -0.250 32.169 32.500 -0.135 0.000 0.714 227 K HN 0.225 nan 8.250 nan 0.000 0.438 228 A N 1.055 124.043 122.820 0.280 0.000 1.933 228 A HA -0.221 4.100 4.320 0.001 0.000 0.218 228 A C 2.069 179.736 177.584 0.139 0.000 1.175 228 A CA 1.596 53.782 52.037 0.248 0.000 0.628 228 A CB -0.557 18.552 19.000 0.182 0.000 0.814 228 A HN 0.553 nan 8.150 nan 0.000 0.444 229 Q N -0.559 119.318 119.800 0.130 0.000 2.050 229 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 229 Q C 2.202 178.264 176.000 0.104 0.000 0.980 229 Q CA 1.567 57.436 55.803 0.110 0.000 0.840 229 Q CB -0.341 28.485 28.738 0.147 0.000 0.898 229 Q HN 0.602 nan 8.270 nan 0.000 0.424 230 A N 0.731 123.622 122.820 0.119 0.000 1.902 230 A HA -0.245 4.075 4.320 0.001 0.000 0.217 230 A C 1.891 179.522 177.584 0.079 0.000 1.181 230 A CA 1.692 53.783 52.037 0.089 0.000 0.623 230 A CB -0.669 18.380 19.000 0.081 0.000 0.818 230 A HN 0.622 nan 8.150 nan 0.000 0.443 231 E N -0.464 119.796 120.200 0.101 0.000 2.072 231 E HA -0.163 4.188 4.350 0.001 0.000 0.191 231 E C 2.023 178.663 176.600 0.066 0.000 0.985 231 E CA 1.804 58.261 56.400 0.096 0.000 0.801 231 E CB -0.088 29.704 29.700 0.154 0.000 0.750 231 E HN 0.726 nan 8.360 nan 0.000 0.452 232 T N -3.809 110.781 114.554 0.059 0.000 3.051 232 T HA 0.221 4.572 4.350 0.001 0.000 0.255 232 T C 1.585 176.304 174.700 0.031 0.000 1.085 232 T CA 0.692 62.813 62.100 0.035 0.000 1.109 232 T CB 0.383 69.262 68.868 0.018 0.000 0.921 232 T HN 0.344 nan 8.240 nan 0.000 0.488 233 G N 1.300 110.124 108.800 0.039 0.000 2.162 233 G HA2 -0.230 3.730 3.960 0.001 0.000 0.260 233 G HA3 -0.230 3.730 3.960 0.001 0.000 0.260 233 G C -0.237 174.679 174.900 0.028 0.000 0.976 233 G CA 0.303 45.424 45.100 0.035 0.000 0.655 233 G HN 0.683 nan 8.290 nan 0.000 0.533 234 E N -0.343 119.868 120.200 0.019 0.000 2.202 234 E HA 0.524 4.874 4.350 0.001 0.000 0.272 234 E C 0.309 176.911 176.600 0.003 0.000 0.951 234 E CA -1.064 55.337 56.400 0.001 0.000 0.813 234 E CB 2.417 32.102 29.700 -0.024 0.000 1.151 234 E HN 0.069 nan 8.360 nan 0.000 0.398 235 V N 3.813 123.726 119.914 -0.002 0.000 2.557 235 V HA -0.037 4.083 4.120 0.001 0.000 0.301 235 V C 0.297 176.372 176.094 -0.032 0.000 1.026 235 V CA 0.493 62.800 62.300 0.012 0.000 1.137 235 V CB -0.171 31.667 31.823 0.025 0.000 0.917 235 V HN 0.513 nan 8.190 nan 0.000 0.484 236 K N 3.225 123.629 120.400 0.007 0.000 2.281 236 K HA 0.837 5.157 4.320 0.001 0.000 0.242 236 K C 0.072 176.719 176.600 0.078 0.000 0.971 236 K CA -0.410 55.867 56.287 -0.016 0.000 0.834 236 K CB 2.350 34.853 32.500 0.004 0.000 1.181 236 K HN 0.833 nan 8.250 nan 0.000 0.435 237 G N 0.061 108.969 108.800 0.180 0.000 2.690 237 G HA2 0.398 4.359 3.960 0.001 0.000 0.291 237 G HA3 0.398 4.359 3.960 0.001 0.000 0.291 237 G C -1.877 173.234 174.900 0.352 0.000 1.403 237 G CA -0.274 45.042 45.100 0.361 0.000 0.864 237 G HN 0.556 nan 8.290 nan 0.000 0.480 238 H N 0.385 119.535 119.070 0.133 0.000 2.934 238 H HA 0.324 4.880 4.556 0.001 0.000 0.340 238 H C -1.152 174.198 175.328 0.037 0.000 1.008 238 H CA -0.579 55.473 56.048 0.006 0.000 1.317 238 H CB 1.389 31.146 29.762 -0.008 0.000 1.670 238 H HN 0.373 nan 8.280 nan 0.000 0.516 239 Y N 5.555 125.608 120.300 -0.412 0.000 2.674 239 Y HA 0.126 4.677 4.550 0.001 0.000 0.354 239 Y C 0.627 176.406 175.900 -0.202 0.000 1.089 239 Y CA -0.587 57.335 58.100 -0.297 0.000 1.444 239 Y CB -0.574 37.667 38.460 -0.365 0.000 1.187 239 Y HN 0.325 nan 8.280 nan 0.000 0.523 240 L N 3.756 125.002 121.223 0.038 0.000 2.319 240 L HA 0.195 4.536 4.340 0.001 0.000 0.280 240 L C 0.622 177.497 176.870 0.007 0.000 1.099 240 L CA -0.064 54.708 54.840 -0.113 0.000 0.828 240 L CB 0.501 42.133 42.059 -0.713 0.000 1.150 240 L HN 0.621 nan 8.230 nan 0.000 0.442 241 N N 1.875 120.660 118.700 0.143 0.000 2.420 241 N HA 0.187 4.927 4.740 0.001 0.000 0.262 241 N C 0.575 176.222 175.510 0.229 0.000 1.144 241 N CA -0.103 53.056 53.050 0.181 0.000 0.952 241 N CB 1.087 39.666 38.487 0.154 0.000 1.081 241 N HN 0.775 nan 8.380 nan 0.000 0.480 242 A N 2.711 125.624 122.820 0.155 0.000 2.238 242 A HA 0.070 4.390 4.320 0.001 0.000 0.210 242 A C 0.717 178.318 177.584 0.028 0.000 1.179 242 A CA 0.024 52.095 52.037 0.057 0.000 0.827 242 A CB 0.044 19.048 19.000 0.007 0.000 0.856 242 A HN 0.588 nan 8.150 nan 0.000 0.488 243 T N 1.765 116.390 114.554 0.118 0.000 2.905 243 T HA 0.436 4.787 4.350 0.001 0.000 0.299 243 T C 0.210 174.902 174.700 -0.014 0.000 1.024 243 T CA 0.972 63.136 62.100 0.106 0.000 1.151 243 T CB 0.607 69.478 68.868 0.004 0.000 0.987 243 T HN 0.757 nan 8.240 nan 0.000 0.535 244 A N 2.354 125.161 122.820 -0.021 0.000 2.588 244 A HA 0.791 5.112 4.320 0.001 0.000 0.290 244 A C 1.269 178.821 177.584 -0.053 0.000 1.136 244 A CA -0.284 51.705 52.037 -0.080 0.000 0.681 244 A CB 0.579 19.484 19.000 -0.158 0.000 1.282 244 A HN 0.757 nan 8.150 nan 0.000 0.421 245 G N -0.708 108.055 108.800 -0.062 0.000 2.448 245 G HA2 0.336 4.297 3.960 0.001 0.000 0.218 245 G HA3 0.336 4.297 3.960 0.001 0.000 0.218 245 G C 0.686 175.562 174.900 -0.040 0.000 1.135 245 G CA 1.852 46.925 45.100 -0.044 0.000 0.784 245 G HN 1.641 nan 8.290 nan 0.000 0.543 246 T N -4.295 110.227 114.554 -0.054 0.000 2.883 246 T HA 0.307 4.658 4.350 0.001 0.000 0.296 246 T C 0.897 175.558 174.700 -0.065 0.000 1.117 246 T CA -0.238 61.833 62.100 -0.049 0.000 1.006 246 T CB 1.390 70.231 68.868 -0.046 0.000 1.191 246 T HN -0.076 nan 8.240 nan 0.000 0.508 247 C N 0.704 119.970 119.300 -0.057 0.000 2.413 247 C HA -0.040 4.421 4.460 0.001 0.000 0.276 247 C C 2.642 177.571 174.990 -0.101 0.000 1.248 247 C CA 1.060 60.033 59.018 -0.075 0.000 1.742 247 C CB -1.349 26.358 27.740 -0.054 0.000 2.017 247 C HN 1.021 nan 8.230 nan 0.000 0.481 248 E N 0.862 121.012 120.200 -0.083 0.000 2.077 248 E HA -0.157 4.193 4.350 0.001 0.000 0.193 248 E C 2.215 178.740 176.600 -0.124 0.000 0.989 248 E CA 1.018 57.365 56.400 -0.088 0.000 0.800 248 E CB -0.307 29.358 29.700 -0.057 0.000 0.746 248 E HN 0.533 nan 8.360 nan 0.000 0.452 249 E N 0.177 120.295 120.200 -0.136 0.000 2.072 249 E HA -0.169 4.182 4.350 0.001 0.000 0.191 249 E C 2.034 178.449 176.600 -0.308 0.000 0.985 249 E CA 0.835 57.111 56.400 -0.206 0.000 0.801 249 E CB -0.297 29.293 29.700 -0.182 0.000 0.750 249 E HN 0.330 nan 8.360 nan 0.000 0.452 250 M N -0.166 119.290 119.600 -0.240 0.000 2.080 250 M HA -0.204 4.276 4.480 0.001 0.000 0.260 250 M C 1.975 178.098 176.300 -0.294 0.000 1.068 250 M CA 1.480 56.632 55.300 -0.248 0.000 1.109 250 M CB -0.025 32.468 32.600 -0.179 0.000 1.342 250 M HN 0.026 nan 8.290 nan 0.000 0.405 251 M N 0.068 119.502 119.600 -0.278 0.000 2.159 251 M HA -0.184 4.296 4.480 0.001 0.000 0.263 251 M C 2.006 178.115 176.300 -0.319 0.000 1.063 251 M CA 1.682 56.775 55.300 -0.346 0.000 1.110 251 M CB -1.241 31.195 32.600 -0.272 0.000 1.374 251 M HN 0.295 nan 8.290 nan 0.000 0.411 252 K N -0.060 120.186 120.400 -0.257 0.000 2.063 252 K HA -0.148 4.172 4.320 0.001 0.000 0.208 252 K C 2.140 178.577 176.600 -0.272 0.000 1.048 252 K CA 1.403 57.575 56.287 -0.192 0.000 0.928 252 K CB 0.049 32.464 32.500 -0.141 0.000 0.713 252 K HN 0.273 nan 8.250 nan 0.000 0.442 253 R N -0.390 119.772 120.500 -0.562 0.000 2.073 253 R HA -0.032 4.309 4.340 0.001 0.000 0.229 253 R C 2.341 178.620 176.300 -0.035 0.000 1.120 253 R CA 1.103 56.824 56.100 -0.632 0.000 0.967 253 R CB -0.271 29.511 30.300 -0.863 0.000 0.862 253 R HN 0.161 nan 8.270 nan 0.000 0.436 254 A N 1.258 123.995 122.820 -0.139 0.000 1.877 254 A HA -0.058 4.262 4.320 0.001 0.000 0.216 254 A C 1.411 179.000 177.584 0.008 0.000 1.186 254 A CA 0.906 52.890 52.037 -0.089 0.000 0.620 254 A CB -0.569 18.208 19.000 -0.372 0.000 0.822 254 A HN 0.057 nan 8.150 nan 0.000 0.443 258 K N 0.345 120.873 120.400 0.213 0.000 2.063 258 K HA -0.217 4.104 4.320 0.001 0.000 0.208 258 K C 1.471 178.157 176.600 0.144 0.000 1.048 258 K CA 2.117 58.509 56.287 0.176 0.000 0.928 258 K CB -0.082 32.554 32.500 0.227 0.000 0.713 258 K HN 0.324 nan 8.250 nan 0.000 0.442 259 E N 0.693 120.987 120.200 0.157 0.000 2.208 259 E HA -0.031 4.319 4.350 0.001 0.000 0.193 259 E C 1.720 178.395 176.600 0.126 0.000 0.988 259 E CA 0.631 57.106 56.400 0.125 0.000 0.828 259 E CB 0.032 29.804 29.700 0.120 0.000 0.763 259 E HN 0.333 nan 8.360 nan 0.000 0.478 260 L N -1.293 120.026 121.223 0.160 0.000 2.554 260 L HA 0.134 4.474 4.340 0.001 0.000 0.226 260 L C 1.409 178.408 176.870 0.216 0.000 1.137 260 L CA 0.476 55.425 54.840 0.181 0.000 0.863 260 L CB -0.123 42.054 42.059 0.197 0.000 0.985 260 L HN 0.324 nan 8.230 nan 0.000 0.451 261 G N 0.525 109.427 108.800 0.169 0.000 2.155 261 G HA2 -0.282 3.678 3.960 0.001 0.000 0.257 261 G HA3 -0.282 3.678 3.960 0.001 0.000 0.257 261 G C 0.456 175.470 174.900 0.191 0.000 0.983 261 G CA 0.353 45.553 45.100 0.168 0.000 0.676 261 G HN 0.292 nan 8.290 nan 0.000 0.528 262 V N -1.943 118.059 119.914 0.146 0.000 2.881 262 V HA 0.645 4.765 4.120 0.001 0.000 0.303 262 V C 0.075 176.198 176.094 0.050 0.000 1.070 262 V CA -0.735 61.607 62.300 0.069 0.000 1.074 262 V CB 1.135 32.963 31.823 0.007 0.000 1.012 262 V HN 0.057 nan 8.190 nan 0.000 0.482 263 P HA 0.218 nan 4.420 nan 0.000 0.224 263 P C 0.159 177.473 177.300 0.024 0.000 1.157 263 P CA 0.868 63.975 63.100 0.012 0.000 0.799 263 P CB 0.440 32.223 31.700 0.139 0.000 0.809 264 I N -0.275 120.354 120.570 0.099 0.000 2.680 264 I HA 0.342 4.512 4.170 0.001 0.000 0.291 264 I C -1.081 175.080 176.117 0.073 0.000 1.244 264 I CA -1.541 59.827 61.300 0.114 0.000 1.042 264 I CB 2.193 40.288 38.000 0.160 0.000 1.277 264 I HN -0.251 nan 8.210 nan 0.000 0.423 265 I N 4.757 125.355 120.570 0.047 0.000 3.023 265 I HA 0.698 4.869 4.170 0.001 0.000 0.312 265 I C -0.774 175.365 176.117 0.037 0.000 1.056 265 I CA -0.931 60.395 61.300 0.044 0.000 1.033 265 I CB 2.121 40.158 38.000 0.062 0.000 1.233 265 I HN 0.709 nan 8.210 nan 0.000 0.462 266 M N 1.798 121.453 119.600 0.092 0.000 2.690 266 M HA 0.635 5.115 4.480 0.001 0.000 0.302 266 M C -1.510 174.903 176.300 0.189 0.000 1.234 266 M CA -0.528 54.857 55.300 0.142 0.000 0.853 266 M CB 2.166 34.910 32.600 0.240 0.000 1.748 266 M HN 0.784 nan 8.290 nan 0.000 0.469 267 H N -0.166 118.935 119.070 0.052 0.000 2.954 267 H HA 0.439 4.995 4.556 0.001 0.000 0.361 267 H C -1.965 173.399 175.328 0.061 0.000 1.122 267 H CA -0.540 55.527 56.048 0.031 0.000 1.217 267 H CB 1.691 31.456 29.762 0.005 0.000 1.776 267 H HN 0.763 nan 8.280 nan 0.000 0.533 268 D N 5.092 125.218 120.400 -0.457 0.000 2.422 268 D HA -0.001 4.640 4.640 0.001 0.000 0.227 268 D C 0.774 176.744 176.300 -0.550 0.000 1.190 268 D CA -0.160 53.639 54.000 -0.334 0.000 0.905 268 D CB -0.030 40.617 40.800 -0.256 0.000 1.034 268 D HN 0.634 nan 8.370 nan 0.000 0.507 269 Y N 1.165 121.196 120.300 -0.448 0.000 2.352 269 Y HA -0.023 4.527 4.550 0.001 0.000 0.292 269 Y C 1.351 176.964 175.900 -0.479 0.000 1.136 269 Y CA 0.789 58.647 58.100 -0.402 0.000 1.227 269 Y CB -0.455 37.854 38.460 -0.251 0.000 0.991 269 Y HN 0.227 nan 8.280 nan 0.000 0.545 270 L N 0.434 121.141 121.223 -0.860 0.000 2.162 270 L HA -0.032 4.308 4.340 0.001 0.000 0.205 270 L C 2.591 179.206 176.870 -0.426 0.000 1.086 270 L CA 1.439 55.810 54.840 -0.782 0.000 0.778 270 L CB -0.719 40.903 42.059 -0.730 0.000 0.928 270 L HN 0.419 nan 8.230 nan 0.000 0.446 271 T N -3.584 110.772 114.554 -0.330 0.000 2.978 271 T HA 0.012 4.362 4.350 0.001 0.000 0.262 271 T C 1.922 176.509 174.700 -0.189 0.000 1.063 271 T CA 0.764 62.732 62.100 -0.219 0.000 1.140 271 T CB -0.498 68.267 68.868 -0.171 0.000 0.886 271 T HN 0.297 nan 8.240 nan 0.000 0.470 272 G N 1.492 110.146 108.800 -0.243 0.000 2.394 272 G HA2 0.410 4.370 3.960 0.001 0.000 0.215 272 G HA3 0.410 4.370 3.960 0.001 0.000 0.215 272 G C 0.900 175.773 174.900 -0.045 0.000 1.165 272 G CA 0.256 45.294 45.100 -0.104 0.000 0.784 272 G HN 1.272 nan 8.290 nan 0.000 0.535 273 G N -1.960 106.756 108.800 -0.141 0.000 2.629 273 G HA2 -0.035 3.925 3.960 0.001 0.000 0.686 273 G HA3 -0.035 3.925 3.960 0.001 0.000 0.686 273 G C 0.152 175.014 174.900 -0.063 0.000 1.232 273 G CA -0.150 44.855 45.100 -0.157 0.000 0.803 273 G HN 0.102 nan 8.290 nan 0.000 0.638 274 F N 0.714 120.668 119.950 0.006 0.000 2.171 274 F HA -0.034 4.493 4.527 0.001 0.000 0.300 274 F C 3.118 178.941 175.800 0.039 0.000 1.090 274 F CA 2.355 60.370 58.000 0.024 0.000 1.293 274 F CB -0.601 38.358 39.000 -0.068 0.000 1.013 274 F HN 0.571 nan 8.300 nan 0.000 0.486 275 T N -0.164 114.512 114.554 0.204 0.000 2.674 275 T HA -0.207 4.143 4.350 0.001 0.000 0.265 275 T C 2.326 177.071 174.700 0.075 0.000 1.039 275 T CA 1.494 63.666 62.100 0.121 0.000 1.150 275 T CB -0.755 68.163 68.868 0.084 0.000 0.864 275 T HN 0.285 nan 8.240 nan 0.000 0.427 276 A N 1.999 124.856 122.820 0.061 0.000 1.902 276 A HA -0.169 4.151 4.320 0.001 0.000 0.217 276 A C 2.262 179.805 177.584 -0.068 0.000 1.181 276 A CA 1.736 53.772 52.037 -0.002 0.000 0.623 276 A CB -0.830 18.186 19.000 0.025 0.000 0.818 276 A HN 0.562 nan 8.150 nan 0.000 0.443 277 N N -0.611 118.120 118.700 0.052 0.000 2.120 277 N HA -0.140 4.600 4.740 0.001 0.000 0.188 277 N C 1.612 177.133 175.510 0.019 0.000 1.024 277 N CA 2.006 55.076 53.050 0.033 0.000 0.852 277 N CB -0.152 38.487 38.487 0.253 0.000 1.003 277 N HN 0.443 nan 8.380 nan 0.000 0.424 278 T N 0.078 114.681 114.554 0.082 0.000 2.746 278 T HA -0.054 4.296 4.350 0.001 0.000 0.267 278 T C 2.132 176.850 174.700 0.029 0.000 1.039 278 T CA 1.186 63.330 62.100 0.074 0.000 1.142 278 T CB -0.316 68.617 68.868 0.109 0.000 0.866 278 T HN 0.192 nan 8.240 nan 0.000 0.444 279 S N 1.312 117.017 115.700 0.009 0.000 2.359 279 S HA -0.085 4.385 4.470 0.001 0.000 0.223 279 S C 1.946 176.542 174.600 -0.006 0.000 1.039 279 S CA 0.939 59.137 58.200 -0.003 0.000 1.042 279 S CB -0.568 62.617 63.200 -0.025 0.000 0.915 279 S HN 0.242 nan 8.310 nan 0.000 0.439 280 L N 1.707 122.885 121.223 -0.075 0.000 2.046 280 L HA -0.024 4.316 4.340 0.001 0.000 0.208 280 L C 2.364 179.243 176.870 0.014 0.000 1.077 280 L CA 1.916 56.708 54.840 -0.080 0.000 0.747 280 L CB -1.079 40.827 42.059 -0.256 0.000 0.896 280 L HN 0.268 nan 8.230 nan 0.000 0.432 281 A N -0.571 122.244 122.820 -0.008 0.000 1.933 281 A HA -0.171 4.149 4.320 0.001 0.000 0.218 281 A C 2.267 179.852 177.584 0.002 0.000 1.175 281 A CA 1.955 53.992 52.037 -0.001 0.000 0.628 281 A CB -0.796 18.197 19.000 -0.011 0.000 0.814 281 A HN 0.502 nan 8.150 nan 0.000 0.444 282 I N -2.138 118.443 120.570 0.018 0.000 2.252 282 I HA -0.250 3.921 4.170 0.001 0.000 0.245 282 I C 2.447 178.576 176.117 0.021 0.000 1.102 282 I CA 1.667 62.972 61.300 0.009 0.000 1.385 282 I CB -0.397 37.613 38.000 0.017 0.000 1.064 282 I HN 0.542 nan 8.210 nan 0.000 0.414 283 Y N 0.965 121.241 120.300 -0.041 0.000 2.181 283 Y HA -0.313 4.237 4.550 0.001 0.000 0.288 283 Y C 2.707 178.595 175.900 -0.021 0.000 1.146 283 Y CA 1.609 59.691 58.100 -0.030 0.000 1.164 283 Y CB -0.322 38.118 38.460 -0.034 0.000 0.982 283 Y HN 0.187 nan 8.280 nan 0.000 0.515 284 C N 0.145 119.512 119.300 0.112 0.000 2.429 284 C HA -0.132 4.328 4.460 0.001 0.000 0.277 284 C C 2.731 177.691 174.990 -0.050 0.000 1.262 284 C CA 1.379 60.435 59.018 0.063 0.000 1.733 284 C CB -1.193 26.612 27.740 0.108 0.000 2.010 284 C HN 0.574 nan 8.230 nan 0.000 0.483 285 R N 1.857 122.280 120.500 -0.129 0.000 2.083 285 R HA -0.116 4.225 4.340 0.001 0.000 0.237 285 R C 1.456 177.672 176.300 -0.140 0.000 1.137 285 R CA 2.071 58.050 56.100 -0.202 0.000 0.951 285 R CB -0.874 29.328 30.300 -0.164 0.000 0.851 285 R HN 0.446 nan 8.270 nan 0.000 0.434 286 D N -0.483 119.819 120.400 -0.165 0.000 2.312 286 D HA -0.037 4.603 4.640 0.001 0.000 0.211 286 D C 0.519 176.684 176.300 -0.225 0.000 0.964 286 D CA 0.850 54.742 54.000 -0.180 0.000 0.877 286 D CB 0.011 40.696 40.800 -0.192 0.000 0.924 286 D HN 0.363 nan 8.370 nan 0.000 0.515 287 N N -0.703 117.825 118.700 -0.287 0.000 2.159 287 N HA 0.112 4.852 4.740 0.001 0.000 0.217 287 N C 0.781 176.222 175.510 -0.115 0.000 1.223 287 N CA 0.377 53.266 53.050 -0.269 0.000 0.896 287 N CB 1.891 40.055 38.487 -0.538 0.000 1.064 287 N HN 0.058 nan 8.380 nan 0.000 0.518 288 G N 1.823 110.606 108.800 -0.028 0.000 2.246 288 G HA2 -0.261 3.699 3.960 0.001 0.000 0.273 288 G HA3 -0.261 3.699 3.960 0.001 0.000 0.273 288 G C -0.225 174.620 174.900 -0.092 0.000 1.055 288 G CA 0.075 45.192 45.100 0.028 0.000 0.851 288 G HN 0.234 nan 8.290 nan 0.000 0.500 289 L N -0.210 121.033 121.223 0.034 0.000 2.309 289 L HA 0.598 4.938 4.340 0.001 0.000 0.282 289 L C 0.964 177.888 176.870 0.090 0.000 1.036 289 L CA -1.118 53.709 54.840 -0.021 0.000 0.806 289 L CB 0.925 43.040 42.059 0.092 0.000 1.220 289 L HN 0.157 nan 8.230 nan 0.000 0.429 290 F N 3.233 123.181 119.950 -0.004 0.000 2.506 290 F HA 0.153 4.681 4.527 0.001 0.000 0.351 290 F C 0.179 175.929 175.800 -0.083 0.000 1.136 290 F CA -0.518 57.456 58.000 -0.045 0.000 1.298 290 F CB 0.840 39.728 39.000 -0.187 0.000 1.145 290 F HN 0.242 nan 8.300 nan 0.000 0.593 291 L N 3.526 124.801 121.223 0.087 0.000 2.372 291 L HA 0.312 4.652 4.340 0.001 0.000 0.273 291 L C -1.033 175.706 176.870 -0.219 0.000 0.989 291 L CA -0.518 54.295 54.840 -0.045 0.000 0.841 291 L CB 0.677 42.736 42.059 0.000 0.000 1.225 291 L HN 0.511 nan 8.230 nan 0.000 0.414 292 H N 5.453 124.278 119.070 -0.408 0.000 2.562 292 H HA 0.554 5.111 4.556 0.001 0.000 0.314 292 H C -0.823 174.396 175.328 -0.182 0.000 1.079 292 H CA -0.534 55.211 56.048 -0.505 0.000 1.349 292 H CB 0.757 29.918 29.762 -1.002 0.000 1.432 292 H HN 0.495 nan 8.280 nan 0.000 0.479 293 I N 5.891 126.131 120.570 -0.550 0.000 2.321 293 I HA 0.102 4.272 4.170 0.001 0.000 0.291 293 I C 0.256 176.192 176.117 -0.302 0.000 0.998 293 I CA -0.380 60.736 61.300 -0.307 0.000 1.227 293 I CB 0.641 38.452 38.000 -0.315 0.000 1.368 293 I HN 0.721 nan 8.210 nan 0.000 0.466 294 H N 7.589 126.553 119.070 -0.177 0.000 2.502 294 H HA 0.282 4.838 4.556 0.001 0.000 0.327 294 H C 0.473 175.750 175.328 -0.085 0.000 1.099 294 H CA -0.335 55.564 56.048 -0.248 0.000 1.323 294 H CB 1.336 30.987 29.762 -0.184 0.000 1.450 294 H HN 0.570 nan 8.280 nan 0.000 0.502 295 R N 3.093 123.403 120.500 -0.317 0.000 2.480 295 R HA 0.388 4.729 4.340 0.001 0.000 0.277 295 R C 0.253 176.571 176.300 0.029 0.000 1.008 295 R CA -0.368 55.719 56.100 -0.023 0.000 1.090 295 R CB -0.017 30.245 30.300 -0.063 0.000 1.234 295 R HN 0.385 nan 8.270 nan 0.000 0.549 296 A N 1.685 124.647 122.820 0.236 0.000 2.600 296 A HA -0.021 4.300 4.320 0.001 0.000 0.244 296 A C 0.970 178.551 177.584 -0.006 0.000 1.016 296 A CA 1.121 53.265 52.037 0.178 0.000 0.778 296 A CB -0.263 18.792 19.000 0.091 0.000 0.920 296 A HN 0.865 nan 8.150 nan 0.000 0.513 297 M N 0.394 119.977 119.600 -0.028 0.000 3.023 297 M HA -0.301 4.179 4.480 0.001 0.000 0.214 297 M C 1.105 177.339 176.300 -0.110 0.000 0.575 297 M CA 1.863 57.106 55.300 -0.095 0.000 0.820 297 M CB -2.021 30.507 32.600 -0.120 0.000 2.925 297 M HN 1.301 nan 8.290 nan 0.000 0.297 298 H N -0.514 118.485 119.070 -0.119 0.000 2.353 298 H HA 0.113 4.669 4.556 0.001 0.000 0.298 298 H C 1.673 176.965 175.328 -0.061 0.000 1.103 298 H CA 2.290 58.295 56.048 -0.072 0.000 1.293 298 H CB -0.603 29.148 29.762 -0.018 0.000 1.372 298 H HN 0.501 nan 8.280 nan 0.000 0.501 299 A N 1.026 123.314 122.820 -0.887 0.000 2.168 299 A HA 0.033 4.353 4.320 0.001 0.000 0.215 299 A C 2.473 179.906 177.584 -0.253 0.000 1.152 299 A CA 0.948 52.631 52.037 -0.590 0.000 0.716 299 A CB -0.627 18.003 19.000 -0.617 0.000 0.794 299 A HN 0.369 nan 8.150 nan 0.000 0.465 300 V N -0.234 119.564 119.914 -0.193 0.000 2.490 300 V HA -0.233 3.887 4.120 0.001 0.000 0.250 300 V C 2.214 178.275 176.094 -0.054 0.000 1.061 300 V CA 2.102 64.342 62.300 -0.101 0.000 1.064 300 V CB -0.490 31.282 31.823 -0.086 0.000 0.670 300 V HN 0.622 nan 8.190 nan 0.000 0.461 301 I N 0.594 121.133 120.570 -0.052 0.000 2.731 301 I HA -0.021 4.149 4.170 0.001 0.000 0.260 301 I C 1.713 177.837 176.117 0.010 0.000 1.138 301 I CA 1.124 62.418 61.300 -0.009 0.000 1.461 301 I CB -0.091 37.913 38.000 0.006 0.000 1.128 301 I HN 0.451 nan 8.210 nan 0.000 0.438 302 D N -0.414 119.983 120.400 -0.005 0.000 2.433 302 D HA -0.025 4.615 4.640 0.001 0.000 0.211 302 D C 1.823 178.112 176.300 -0.020 0.000 1.114 302 D CA -0.026 53.979 54.000 0.008 0.000 0.837 302 D CB 0.066 40.909 40.800 0.073 0.000 0.984 302 D HN -0.052 nan 8.370 nan 0.000 0.505 303 R N 0.263 120.746 120.500 -0.029 0.000 2.055 303 R HA 0.064 4.405 4.340 0.001 0.000 0.226 303 R C 0.466 176.784 176.300 0.029 0.000 1.135 303 R CA 1.100 57.186 56.100 -0.023 0.000 0.959 303 R CB -0.186 30.080 30.300 -0.055 0.000 0.854 303 R HN 0.029 nan 8.270 nan 0.000 0.431 304 Q N 0.706 120.537 119.800 0.052 0.000 2.314 304 Q HA 0.057 4.398 4.340 0.001 0.000 0.258 304 Q C 0.427 176.494 176.000 0.112 0.000 0.954 304 Q CA 0.168 56.019 55.803 0.081 0.000 0.890 304 Q CB 1.219 30.012 28.738 0.092 0.000 1.210 304 Q HN 0.252 nan 8.270 nan 0.000 0.410 305 R N 2.328 122.894 120.500 0.110 0.000 2.120 305 R HA -0.149 4.192 4.340 0.001 0.000 0.234 305 R C 1.323 177.697 176.300 0.123 0.000 1.123 305 R CA 1.661 57.835 56.100 0.123 0.000 0.975 305 R CB 0.264 30.625 30.300 0.102 0.000 0.866 305 R HN 0.667 nan 8.270 nan 0.000 0.446 306 N N -1.056 117.721 118.700 0.128 0.000 2.424 306 N HA -0.107 4.633 4.740 0.001 0.000 0.178 306 N C -0.356 175.281 175.510 0.211 0.000 1.060 306 N CA 0.762 53.896 53.050 0.140 0.000 0.901 306 N CB 0.096 38.654 38.487 0.118 0.000 0.979 306 N HN 0.274 nan 8.380 nan 0.000 0.451 307 H N -1.544 117.598 119.070 0.119 0.000 3.086 307 H HA 0.560 5.116 4.556 0.001 0.000 0.353 307 H C 0.044 175.478 175.328 0.178 0.000 1.134 307 H CA 0.353 56.503 56.048 0.170 0.000 1.248 307 H CB 1.384 31.233 29.762 0.145 0.000 1.878 307 H HN 0.332 nan 8.280 nan 0.000 0.527 308 G N 2.456 111.204 108.800 -0.086 0.000 2.255 308 G HA2 0.001 3.961 3.960 0.001 0.000 0.216 308 G HA3 0.001 3.961 3.960 0.001 0.000 0.216 308 G C -1.566 173.342 174.900 0.014 0.000 1.307 308 G CA -0.318 44.771 45.100 -0.019 0.000 1.162 308 G HN 0.643 nan 8.290 nan 0.000 0.494 309 I N 0.939 121.510 120.570 0.002 0.000 2.499 309 I HA 0.333 4.504 4.170 0.001 0.000 0.288 309 I C 0.222 176.387 176.117 0.079 0.000 1.048 309 I CA -0.890 60.423 61.300 0.023 0.000 1.062 309 I CB 1.999 39.980 38.000 -0.031 0.000 1.238 309 I HN 0.680 nan 8.210 nan 0.000 0.426 310 H N 4.765 123.853 119.070 0.029 0.000 2.871 310 H HA -0.024 4.533 4.556 0.001 0.000 0.355 310 H C 0.456 175.843 175.328 0.098 0.000 1.092 310 H CA 0.760 56.859 56.048 0.084 0.000 1.420 310 H CB 1.009 30.812 29.762 0.069 0.000 1.400 310 H HN 0.662 nan 8.280 nan 0.000 0.604 311 F N 5.212 124.912 119.950 -0.416 0.000 2.202 311 F HA -0.203 4.324 4.527 0.001 0.000 0.301 311 F C 2.599 178.318 175.800 -0.134 0.000 1.082 311 F CA 1.658 59.500 58.000 -0.264 0.000 1.313 311 F CB -0.121 38.590 39.000 -0.483 0.000 1.024 311 F HN 0.676 nan 8.300 nan 0.000 0.495 312 R N -0.262 120.292 120.500 0.089 0.000 2.127 312 R HA -0.124 4.216 4.340 0.001 0.000 0.238 312 R C 1.773 178.027 176.300 -0.077 0.000 1.134 312 R CA 1.963 58.068 56.100 0.009 0.000 0.975 312 R CB -1.424 29.079 30.300 0.338 0.000 0.865 312 R HN 0.296 nan 8.270 nan 0.000 0.447 313 V N 1.943 121.850 119.914 -0.012 0.000 2.379 313 V HA -0.160 3.961 4.120 0.001 0.000 0.245 313 V C 2.491 178.605 176.094 0.034 0.000 1.044 313 V CA 1.491 63.793 62.300 0.003 0.000 1.036 313 V CB -0.409 31.401 31.823 -0.023 0.000 0.664 313 V HN 0.279 nan 8.190 nan 0.000 0.453 314 L N 0.233 121.436 121.223 -0.033 0.000 2.131 314 L HA -0.154 4.186 4.340 0.001 0.000 0.210 314 L C 2.644 179.431 176.870 -0.139 0.000 1.092 314 L CA 1.471 56.346 54.840 0.058 0.000 0.759 314 L CB -0.773 41.314 42.059 0.048 0.000 0.903 314 L HN 0.374 nan 8.230 nan 0.000 0.435 315 A N -0.058 122.410 122.820 -0.587 0.000 1.930 315 A HA -0.136 4.184 4.320 0.001 0.000 0.215 315 A C 2.350 179.822 177.584 -0.187 0.000 1.176 315 A CA 1.087 52.806 52.037 -0.530 0.000 0.632 315 A CB -0.196 18.363 19.000 -0.734 0.000 0.819 315 A HN 0.253 nan 8.150 nan 0.000 0.445 316 K N -0.161 120.219 120.400 -0.035 0.000 2.057 316 K HA -0.069 4.251 4.320 0.001 0.000 0.207 316 K C 2.300 178.954 176.600 0.090 0.000 1.049 316 K CA 1.100 57.493 56.287 0.176 0.000 0.931 316 K CB -0.295 32.343 32.500 0.229 0.000 0.714 316 K HN 0.431 nan 8.250 nan 0.000 0.440 317 A N 1.854 124.711 122.820 0.063 0.000 1.902 317 A HA -0.148 4.173 4.320 0.001 0.000 0.217 317 A C 2.048 179.629 177.584 -0.005 0.000 1.181 317 A CA 0.998 53.033 52.037 -0.003 0.000 0.623 317 A CB -0.562 18.470 19.000 0.053 0.000 0.818 317 A HN 0.237 nan 8.150 nan 0.000 0.443 318 L N -0.337 120.895 121.223 0.015 0.000 2.083 318 L HA -0.153 4.188 4.340 0.001 0.000 0.209 318 L C 2.504 179.243 176.870 -0.218 0.000 1.083 318 L CA 2.354 57.074 54.840 -0.200 0.000 0.752 318 L CB -0.787 40.895 42.059 -0.628 0.000 0.899 318 L HN 0.548 nan 8.230 nan 0.000 0.433 319 R N -0.556 119.802 120.500 -0.235 0.000 2.081 319 R HA -0.182 4.158 4.340 0.001 0.000 0.235 319 R C 2.335 178.485 176.300 -0.249 0.000 1.131 319 R CA 1.729 57.638 56.100 -0.317 0.000 0.960 319 R CB -0.117 29.837 30.300 -0.576 0.000 0.856 319 R HN 0.347 nan 8.270 nan 0.000 0.436 320 M N -0.811 118.653 119.600 -0.227 0.000 2.099 320 M HA -0.128 4.353 4.480 0.001 0.000 0.262 320 M C 2.505 178.705 176.300 -0.166 0.000 1.067 320 M CA 1.834 56.907 55.300 -0.378 0.000 1.124 320 M CB -0.226 31.843 32.600 -0.885 0.000 1.353 320 M HN 0.137 nan 8.290 nan 0.000 0.410 321 S N -0.378 115.274 115.700 -0.081 0.000 2.383 321 S HA 0.118 4.588 4.470 0.001 0.000 0.227 321 S C 0.826 175.453 174.600 0.045 0.000 1.026 321 S CA 1.126 59.373 58.200 0.079 0.000 0.981 321 S CB -0.301 63.023 63.200 0.208 0.000 0.818 321 S HN 0.654 nan 8.310 nan 0.000 0.472 322 G N -1.504 107.272 108.800 -0.040 0.000 3.088 322 G HA2 0.423 4.384 3.960 0.001 0.000 0.620 322 G HA3 0.423 4.384 3.960 0.001 0.000 0.620 322 G C -0.342 174.494 174.900 -0.106 0.000 1.375 322 G CA -0.456 44.606 45.100 -0.064 0.000 1.016 322 G HN 1.022 nan 8.290 nan 0.000 0.590 323 G N 0.653 109.373 108.800 -0.134 0.000 2.691 323 G HA2 0.584 4.544 3.960 0.001 0.000 0.298 323 G HA3 0.584 4.544 3.960 0.001 0.000 0.298 323 G C -0.125 174.698 174.900 -0.129 0.000 1.471 323 G CA 0.167 45.178 45.100 -0.149 0.000 0.912 323 G HN 0.342 nan 8.290 nan 0.000 0.553 324 D N -0.166 120.165 120.400 -0.115 0.000 2.213 324 D HA 0.073 4.714 4.640 0.001 0.000 0.205 324 D C 0.417 176.724 176.300 0.011 0.000 0.961 324 D CA 1.142 55.092 54.000 -0.084 0.000 0.853 324 D CB 0.280 41.004 40.800 -0.126 0.000 0.967 324 D HN 0.580 nan 8.370 nan 0.000 0.496 325 H N -0.898 118.022 119.070 -0.250 0.000 2.690 325 H HA 0.537 5.093 4.556 0.001 0.000 0.368 325 H C -1.161 173.962 175.328 -0.342 0.000 1.150 325 H CA -1.057 54.820 56.048 -0.284 0.000 1.174 325 H CB 2.701 32.281 29.762 -0.303 0.000 1.684 325 H HN -0.129 nan 8.280 nan 0.000 0.538 326 L N 2.005 123.144 121.223 -0.140 0.000 2.464 326 L HA 0.234 4.574 4.340 0.001 0.000 0.266 326 L C -0.806 176.028 176.870 -0.059 0.000 0.965 326 L CA -0.397 54.358 54.840 -0.142 0.000 0.833 326 L CB 1.596 43.578 42.059 -0.128 0.000 1.296 326 L HN 0.709 nan 8.230 nan 0.000 0.405 327 H N 2.557 121.497 119.070 -0.217 0.000 2.928 327 H HA 0.155 4.712 4.556 0.001 0.000 0.338 327 H C 0.306 175.535 175.328 -0.164 0.000 1.047 327 H CA 0.848 56.769 56.048 -0.213 0.000 1.435 327 H CB 1.027 30.592 29.762 -0.330 0.000 1.428 327 H HN 0.779 nan 8.280 nan 0.000 0.590 328 S N 1.855 117.535 115.700 -0.033 0.000 2.578 328 S HA 0.289 4.760 4.470 0.001 0.000 0.228 328 S C 0.985 175.685 174.600 0.167 0.000 1.022 328 S CA 0.096 58.403 58.200 0.178 0.000 0.967 328 S CB 1.063 64.458 63.200 0.325 0.000 0.914 328 S HN 1.078 nan 8.310 nan 0.000 0.515 329 G N 1.248 110.035 108.800 -0.022 0.000 2.756 329 G HA2 -0.107 3.854 3.960 0.001 0.000 0.678 329 G HA3 -0.107 3.854 3.960 0.001 0.000 0.678 329 G C 0.280 175.224 174.900 0.072 0.000 1.349 329 G CA 0.171 45.279 45.100 0.012 0.000 0.847 329 G HN 1.016 nan 8.290 nan 0.000 0.548 330 T N -3.199 111.379 114.554 0.040 0.000 2.959 330 T HA 0.450 4.800 4.350 0.001 0.000 0.254 330 T C 1.863 176.624 174.700 0.102 0.000 1.003 330 T CA 1.306 63.440 62.100 0.057 0.000 0.950 330 T CB 0.429 69.222 68.868 -0.124 0.000 1.090 330 T HN 2.278 nan 8.240 nan 0.000 0.503 331 V N 0.944 120.892 119.914 0.057 0.000 0.489 331 V HA -0.340 3.781 4.120 0.001 0.000 0.092 331 V C 2.084 178.178 176.094 0.000 0.000 2.367 331 V CA 2.089 64.402 62.300 0.021 0.000 3.630 331 V CB -1.986 29.831 31.823 -0.010 0.000 0.914 331 V HN 0.718 nan 8.190 nan 0.000 0.957 332 V N -1.163 118.722 119.914 -0.049 0.000 3.647 332 V HA 0.672 4.792 4.120 0.001 0.000 0.279 332 V C 1.260 177.239 176.094 -0.191 0.000 1.314 332 V CA 1.235 63.482 62.300 -0.089 0.000 1.125 332 V CB -0.090 31.667 31.823 -0.110 0.000 0.907 332 V HN 0.903 nan 8.190 nan 0.000 0.434 333 G N 1.339 109.995 108.800 -0.241 0.000 2.531 333 G HA2 0.275 4.235 3.960 0.001 0.000 0.253 333 G HA3 0.275 4.235 3.960 0.001 0.000 0.253 333 G C 0.749 175.378 174.900 -0.452 0.000 1.439 333 G CA 0.040 44.928 45.100 -0.353 0.000 1.056 333 G HN 0.474 nan 8.290 nan 0.000 0.555 334 K N -1.210 118.686 120.400 -0.840 0.000 2.366 334 K HA 0.136 4.456 4.320 0.001 0.000 0.198 334 K C 0.200 176.586 176.600 -0.355 0.000 1.044 334 K CA 0.405 56.135 56.287 -0.929 0.000 0.973 334 K CB -0.229 31.681 32.500 -0.982 0.000 0.767 334 K HN 0.179 nan 8.250 nan 0.000 0.475 335 L N 1.738 122.815 121.223 -0.243 0.000 2.331 335 L HA 0.307 4.648 4.340 0.001 0.000 0.275 335 L C -0.064 176.764 176.870 -0.069 0.000 1.022 335 L CA -0.927 53.831 54.840 -0.135 0.000 0.812 335 L CB 1.812 43.807 42.059 -0.106 0.000 1.257 335 L HN 0.095 nan 8.230 nan 0.000 0.435 336 E N 0.786 120.962 120.200 -0.041 0.000 2.373 336 E HA 0.496 4.847 4.350 0.001 0.000 0.267 336 E C -0.385 176.238 176.600 0.037 0.000 1.032 336 E CA -0.124 56.280 56.400 0.008 0.000 0.889 336 E CB 0.878 30.582 29.700 0.006 0.000 0.984 336 E HN 0.747 nan 8.360 nan 0.000 0.425 337 G N 4.145 112.985 108.800 0.065 0.000 1.974 337 G HA2 -0.025 3.935 3.960 0.001 0.000 0.303 337 G HA3 -0.025 3.935 3.960 0.001 0.000 0.303 337 G C -0.995 173.953 174.900 0.079 0.000 2.080 337 G CA -0.719 44.444 45.100 0.104 0.000 0.896 337 G HN 0.469 nan 8.290 nan 0.000 0.514 338 E N 2.112 122.368 120.200 0.093 0.000 2.398 338 E HA 0.130 4.480 4.350 0.001 0.000 0.263 338 E C 1.436 178.037 176.600 0.001 0.000 1.046 338 E CA -0.544 55.890 56.400 0.057 0.000 0.908 338 E CB 1.036 30.782 29.700 0.077 0.000 0.963 338 E HN 0.577 nan 8.360 nan 0.000 0.431 339 R N 2.926 123.410 120.500 -0.026 0.000 2.082 339 R HA -0.179 4.161 4.340 0.001 0.000 0.234 339 R C 1.503 177.731 176.300 -0.119 0.000 1.136 339 R CA 1.695 57.744 56.100 -0.085 0.000 0.935 339 R CB 0.024 30.283 30.300 -0.069 0.000 0.842 339 R HN 0.499 nan 8.270 nan 0.000 0.430 340 E N 0.176 120.332 120.200 -0.074 0.000 2.072 340 E HA -0.119 4.231 4.350 0.001 0.000 0.191 340 E C 2.163 178.709 176.600 -0.090 0.000 0.985 340 E CA 1.006 57.359 56.400 -0.079 0.000 0.801 340 E CB -0.369 29.304 29.700 -0.044 0.000 0.750 340 E HN 0.206 nan 8.360 nan 0.000 0.452 341 V N 1.499 121.390 119.914 -0.038 0.000 2.282 341 V HA -0.277 3.843 4.120 0.001 0.000 0.249 341 V C 2.342 178.286 176.094 -0.249 0.000 1.057 341 V CA 2.303 64.615 62.300 0.020 0.000 1.032 341 V CB -0.833 31.116 31.823 0.210 0.000 0.645 341 V HN 0.300 nan 8.190 nan 0.000 0.447 342 T N -0.032 114.267 114.554 -0.425 0.000 2.812 342 T HA -0.040 4.310 4.350 0.001 0.000 0.264 342 T C 1.869 176.087 174.700 -0.804 0.000 1.042 342 T CA 1.234 62.751 62.100 -0.972 0.000 1.140 342 T CB -0.230 68.373 68.868 -0.442 0.000 0.870 342 T HN 0.293 nan 8.240 nan 0.000 0.445 343 L N 0.754 121.716 121.223 -0.435 0.000 2.083 343 L HA -0.010 4.330 4.340 0.001 0.000 0.209 343 L C 2.947 179.695 176.870 -0.204 0.000 1.083 343 L CA 1.214 55.876 54.840 -0.297 0.000 0.752 343 L CB -0.976 40.955 42.059 -0.213 0.000 0.899 343 L HN 0.352 nan 8.230 nan 0.000 0.433 344 G N 1.131 109.821 108.800 -0.184 0.000 2.480 344 G HA2 -0.328 3.632 3.960 0.001 0.000 0.216 344 G HA3 -0.328 3.632 3.960 0.001 0.000 0.216 344 G C 1.300 176.233 174.900 0.055 0.000 1.200 344 G CA 1.084 46.155 45.100 -0.048 0.000 0.782 344 G HN 0.481 nan 8.290 nan 0.000 0.554 345 F N 0.635 120.665 119.950 0.133 0.000 2.558 345 F HA 0.246 4.773 4.527 0.001 0.000 0.298 345 F C 2.160 178.042 175.800 0.137 0.000 1.119 345 F CA 0.012 58.106 58.000 0.157 0.000 1.451 345 F CB -0.844 38.291 39.000 0.225 0.000 1.091 345 F HN -0.002 nan 8.300 nan 0.000 0.563 346 V N 1.232 121.237 119.914 0.151 0.000 2.358 346 V HA -0.241 3.879 4.120 0.001 0.000 0.246 346 V C 2.106 178.274 176.094 0.124 0.000 1.047 346 V CA 2.252 64.659 62.300 0.178 0.000 1.035 346 V CB -0.687 31.183 31.823 0.079 0.000 0.658 346 V HN 0.226 nan 8.190 nan 0.000 0.452 347 D N 0.111 120.562 120.400 0.085 0.000 2.117 347 D HA -0.115 4.525 4.640 0.001 0.000 0.197 347 D C 2.103 178.488 176.300 0.141 0.000 0.987 347 D CA 1.152 55.207 54.000 0.092 0.000 0.829 347 D CB -0.252 40.591 40.800 0.073 0.000 0.961 347 D HN 0.330 nan 8.370 nan 0.000 0.460 348 L N -0.240 121.104 121.223 0.201 0.000 2.131 348 L HA -0.117 4.223 4.340 0.001 0.000 0.210 348 L C 2.393 179.349 176.870 0.143 0.000 1.092 348 L CA 0.775 55.795 54.840 0.299 0.000 0.759 348 L CB -0.240 42.019 42.059 0.334 0.000 0.903 348 L HN 0.051 nan 8.230 nan 0.000 0.435 349 M N -1.477 118.158 119.600 0.057 0.000 2.236 349 M HA -0.078 4.402 4.480 0.001 0.000 0.266 349 M C 2.248 178.434 176.300 -0.190 0.000 1.070 349 M CA 1.472 56.707 55.300 -0.109 0.000 1.137 349 M CB -0.047 32.555 32.600 0.004 0.000 1.378 349 M HN 0.082 nan 8.290 nan 0.000 0.426 350 R N -0.413 120.043 120.500 -0.073 0.000 2.146 350 R HA 0.095 4.435 4.340 0.001 0.000 0.206 350 R C -0.090 176.178 176.300 -0.055 0.000 1.049 350 R CA 0.349 56.411 56.100 -0.063 0.000 1.029 350 R CB 0.231 30.534 30.300 0.005 0.000 0.949 350 R HN 0.242 nan 8.270 nan 0.000 0.471 351 D N 0.184 120.588 120.400 0.006 0.000 2.294 351 D HA 0.007 4.647 4.640 0.001 0.000 0.250 351 D C 0.272 176.670 176.300 0.162 0.000 1.058 351 D CA -0.098 53.956 54.000 0.090 0.000 0.950 351 D CB 1.299 42.182 40.800 0.140 0.000 1.158 351 D HN -0.113 nan 8.370 nan 0.000 0.453 352 D N -0.719 119.807 120.400 0.210 0.000 2.194 352 D HA -0.105 4.536 4.640 0.001 0.000 0.204 352 D C -0.624 175.939 176.300 0.439 0.000 0.964 352 D CA 0.789 54.972 54.000 0.305 0.000 0.846 352 D CB 0.232 41.162 40.800 0.217 0.000 0.962 352 D HN 0.317 nan 8.370 nan 0.000 0.490 353 Y N -0.346 120.078 120.300 0.207 0.000 2.362 353 Y HA 0.427 4.977 4.550 0.001 0.000 0.326 353 Y C -1.676 174.302 175.900 0.130 0.000 1.083 353 Y CA -0.958 57.227 58.100 0.143 0.000 1.073 353 Y CB 1.575 40.088 38.460 0.087 0.000 1.211 353 Y HN -0.330 nan 8.280 nan 0.000 0.433 354 V N 5.911 125.721 119.914 -0.173 0.000 2.443 354 V HA 0.336 4.457 4.120 0.001 0.000 0.293 354 V C -0.455 175.521 176.094 -0.197 0.000 1.021 354 V CA -1.023 61.240 62.300 -0.062 0.000 0.848 354 V CB 1.514 33.368 31.823 0.050 0.000 0.998 354 V HN 0.699 nan 8.190 nan 0.000 0.424 355 E N 2.813 122.968 120.200 -0.075 0.000 2.366 355 E HA 0.172 4.522 4.350 0.001 0.000 0.266 355 E C 0.013 176.597 176.600 -0.027 0.000 1.051 355 E CA -0.551 55.819 56.400 -0.050 0.000 0.884 355 E CB 1.352 31.084 29.700 0.054 0.000 1.006 355 E HN 0.550 nan 8.360 nan 0.000 0.417 356 K N 1.996 122.384 120.400 -0.020 0.000 2.550 356 K HA -0.149 4.171 4.320 0.001 0.000 0.280 356 K C -0.624 175.956 176.600 -0.033 0.000 0.987 356 K CA 0.786 57.063 56.287 -0.018 0.000 1.048 356 K CB 0.300 32.793 32.500 -0.011 0.000 0.879 356 K HN 0.368 nan 8.250 nan 0.000 0.491 357 D N 3.674 124.039 120.400 -0.058 0.000 2.362 357 D HA 0.129 4.770 4.640 0.001 0.000 0.232 357 D C 0.206 176.439 176.300 -0.113 0.000 1.329 357 D CA -0.455 53.505 54.000 -0.067 0.000 0.944 357 D CB 0.525 41.303 40.800 -0.036 0.000 1.471 357 D HN 0.497 nan 8.370 nan 0.000 0.533 358 R N 0.668 121.066 120.500 -0.169 0.000 2.193 358 R HA -0.059 4.282 4.340 0.001 0.000 0.229 358 R C 1.770 177.965 176.300 -0.175 0.000 1.110 358 R CA 1.138 57.081 56.100 -0.261 0.000 0.988 358 R CB -0.485 29.633 30.300 -0.303 0.000 0.871 358 R HN 0.483 nan 8.270 nan 0.000 0.458 359 S N -0.040 115.594 115.700 -0.111 0.000 2.555 359 S HA -0.006 4.464 4.470 0.001 0.000 0.230 359 S C 1.479 176.043 174.600 -0.061 0.000 0.978 359 S CA 0.494 58.649 58.200 -0.076 0.000 0.934 359 S CB 0.056 63.222 63.200 -0.057 0.000 0.766 359 S HN 0.247 nan 8.310 nan 0.000 0.533 360 R N -0.135 120.327 120.500 -0.063 0.000 2.565 360 R HA 0.312 4.652 4.340 0.001 0.000 0.347 360 R C 1.153 177.438 176.300 -0.024 0.000 1.010 360 R CA 0.316 56.390 56.100 -0.043 0.000 1.126 360 R CB 0.517 30.792 30.300 -0.041 0.000 1.331 360 R HN 0.494 nan 8.270 nan 0.000 0.552 361 G N 1.777 110.545 108.800 -0.053 0.000 2.148 361 G HA2 -0.277 3.683 3.960 0.001 0.000 0.254 361 G HA3 -0.277 3.683 3.960 0.001 0.000 0.254 361 G C 0.140 175.085 174.900 0.074 0.000 0.981 361 G CA -0.061 45.030 45.100 -0.014 0.000 0.670 361 G HN 0.262 nan 8.290 nan 0.000 0.528 362 I N 0.894 121.469 120.570 0.009 0.000 2.308 362 I HA 0.299 4.470 4.170 0.001 0.000 0.293 362 I C 1.313 177.426 176.117 -0.007 0.000 1.078 362 I CA -0.826 60.512 61.300 0.063 0.000 1.292 362 I CB 0.385 38.408 38.000 0.040 0.000 1.423 362 I HN 0.068 nan 8.210 nan 0.000 0.493 363 Y N 5.343 125.527 120.300 -0.192 0.000 2.475 363 Y HA 0.163 4.713 4.550 0.001 0.000 0.289 363 Y C 0.244 175.816 175.900 -0.547 0.000 1.121 363 Y CA 0.400 58.250 58.100 -0.417 0.000 1.257 363 Y CB -0.067 37.999 38.460 -0.658 0.000 1.026 363 Y HN 0.301 nan 8.280 nan 0.000 0.555 364 F N -1.743 118.304 119.950 0.160 0.000 2.588 364 F HA 0.367 4.895 4.527 0.001 0.000 0.310 364 F C 0.225 176.008 175.800 -0.029 0.000 1.082 364 F CA -1.795 56.245 58.000 0.068 0.000 0.929 364 F CB 1.008 40.040 39.000 0.054 0.000 1.254 364 F HN -0.500 nan 8.300 nan 0.000 0.455 365 T N 1.974 116.603 114.554 0.124 0.000 2.888 365 T HA 0.212 4.562 4.350 0.001 0.000 0.301 365 T C -0.394 174.200 174.700 -0.177 0.000 1.001 365 T CA 0.117 62.167 62.100 -0.084 0.000 1.147 365 T CB 0.413 69.220 68.868 -0.101 0.000 0.931 365 T HN 0.428 nan 8.240 nan 0.000 0.541 366 Q N 2.901 122.507 119.800 -0.322 0.000 2.327 366 Q HA 0.335 4.675 4.340 0.001 0.000 0.270 366 Q C -1.466 174.212 176.000 -0.536 0.000 1.022 366 Q CA -0.677 54.878 55.803 -0.412 0.000 0.773 366 Q CB 1.231 29.754 28.738 -0.358 0.000 1.251 366 Q HN 0.485 nan 8.270 nan 0.000 0.457 367 D N 3.951 124.084 120.400 -0.445 0.000 2.392 367 D HA 0.262 4.902 4.640 0.001 0.000 0.228 367 D C -1.079 175.102 176.300 -0.197 0.000 1.074 367 D CA -0.229 53.677 54.000 -0.155 0.000 0.838 367 D CB 0.413 41.259 40.800 0.076 0.000 1.067 367 D HN 0.468 nan 8.370 nan 0.000 0.511 371 M N 4.129 123.814 119.600 0.141 0.000 2.260 371 M HA 0.170 4.651 4.480 0.001 0.000 0.348 371 M C -2.572 173.719 176.300 -0.015 0.000 1.342 371 M CA -0.748 54.599 55.300 0.079 0.000 1.040 371 M CB 0.253 32.936 32.600 0.138 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 -0.416 176.790 177.300 -0.158 0.000 1.200 372 P CA -0.101 62.961 63.100 -0.064 0.000 0.772 372 P CB 0.298 31.976 31.700 -0.037 0.000 0.855 373 G N 0.881 109.602 108.800 -0.133 0.000 2.476 373 G HA2 0.437 4.397 3.960 0.001 0.000 0.269 373 G HA3 0.437 4.397 3.960 0.001 0.000 0.269 373 G C -0.828 173.984 174.900 -0.148 0.000 1.195 373 G CA -0.398 44.594 45.100 -0.179 0.000 0.843 373 G HN 0.359 nan 8.290 nan 0.000 0.545 374 V N 2.590 122.399 119.914 -0.174 0.000 2.398 374 V HA 0.284 4.404 4.120 0.001 0.000 0.286 374 V C 0.344 176.383 176.094 -0.091 0.000 1.026 374 V CA -0.741 61.478 62.300 -0.135 0.000 0.868 374 V CB 1.488 33.202 31.823 -0.182 0.000 0.982 374 V HN 0.815 nan 8.190 nan 0.000 0.443 375 M N 9.847 129.402 119.600 -0.074 0.000 2.251 375 M HA 0.307 4.787 4.480 0.001 0.000 0.346 375 M C -2.317 173.887 176.300 -0.159 0.000 1.499 375 M CA -1.343 53.883 55.300 -0.124 0.000 1.128 375 M CB 0.548 33.023 32.600 -0.208 0.000 1.809 375 M HN 0.342 nan 8.290 nan 0.000 0.464 376 P HA 0.097 nan 4.420 nan 0.000 0.271 376 P C -1.223 175.906 177.300 -0.285 0.000 1.216 376 P CA -0.189 62.847 63.100 -0.106 0.000 0.771 376 P CB 0.604 32.329 31.700 0.042 0.000 0.864 377 V N 3.061 122.779 119.914 -0.326 0.000 2.378 377 V HA 0.485 4.605 4.120 0.001 0.000 0.288 377 V C 0.448 176.222 176.094 -0.532 0.000 1.016 377 V CA -0.817 61.208 62.300 -0.458 0.000 0.840 377 V CB 1.231 32.757 31.823 -0.495 0.000 0.994 377 V HN 0.677 nan 8.190 nan 0.000 0.431 378 A N 3.936 126.386 122.820 -0.617 0.000 2.276 378 A HA 0.801 5.121 4.320 0.001 0.000 0.300 378 A C 0.091 177.399 177.584 -0.460 0.000 1.235 378 A CA -0.190 51.505 52.037 -0.570 0.000 0.867 378 A CB 0.893 19.416 19.000 -0.796 0.000 1.137 378 A HN 0.870 nan 8.150 nan 0.000 0.527 379 S N 1.790 117.284 115.700 -0.343 0.000 2.543 379 S HA 0.730 5.201 4.470 0.001 0.000 0.271 379 S C -0.537 173.950 174.600 -0.188 0.000 1.148 379 S CA 0.389 58.422 58.200 -0.278 0.000 0.914 379 S CB 1.190 64.280 63.200 -0.184 0.000 1.096 379 S HN 2.574 nan 8.310 nan 0.000 0.471 380 G N 1.874 110.547 108.800 -0.211 0.000 2.881 380 G HA2 0.455 4.415 3.960 0.001 0.000 0.597 380 G HA3 0.455 4.415 3.960 0.001 0.000 0.597 380 G C 0.803 175.541 174.900 -0.270 0.000 1.188 380 G CA 0.299 45.289 45.100 -0.183 0.000 1.218 380 G HN 2.154 nan 8.290 nan 0.000 0.544 381 G N 0.174 108.837 108.800 -0.228 0.000 2.176 381 G HA2 -0.008 3.953 3.960 0.001 0.000 0.252 381 G HA3 -0.008 3.953 3.960 0.001 0.000 0.252 381 G C 0.567 175.427 174.900 -0.067 0.000 1.024 381 G CA 0.931 45.881 45.100 -0.250 0.000 0.755 381 G HN 2.266 nan 8.290 nan 0.000 0.507 382 I N -1.939 118.579 120.570 -0.086 0.000 2.577 382 I HA 0.966 5.137 4.170 0.001 0.000 0.305 382 I C 0.212 176.535 176.117 0.344 0.000 0.986 382 I CA -1.327 60.015 61.300 0.069 0.000 1.189 382 I CB 1.618 39.493 38.000 -0.209 0.000 1.355 382 I HN 0.356 nan 8.210 nan 0.000 0.476 383 H N 1.410 120.841 119.070 0.602 0.000 2.947 383 H HA 0.453 5.009 4.556 0.001 0.000 0.290 383 H C 0.620 176.082 175.328 0.224 0.000 1.430 383 H CA -0.442 55.754 56.048 0.248 0.000 1.189 383 H CB 0.478 30.119 29.762 -0.202 0.000 1.875 383 H HN 0.352 nan 8.280 nan 0.000 0.568 384 V N -2.838 117.236 119.914 0.267 0.000 2.380 384 V HA -0.256 3.865 4.120 0.001 0.000 0.251 384 V C 1.363 177.460 176.094 0.004 0.000 1.063 384 V CA 1.914 64.215 62.300 0.001 0.000 1.055 384 V CB -1.258 30.477 31.823 -0.146 0.000 0.657 384 V HN 0.774 nan 8.190 nan 0.000 0.455 385 W N -0.350 121.082 121.300 0.219 0.000 2.465 385 W HA 0.046 4.706 4.660 0.001 0.000 0.268 385 W C 2.605 179.097 176.519 -0.045 0.000 1.242 385 W CA 1.066 58.452 57.345 0.069 0.000 1.248 385 W CB -0.440 29.091 29.460 0.119 0.000 1.118 385 W HN 0.345 nan 8.180 nan 0.000 0.587 386 H N -0.806 118.389 119.070 0.208 0.000 2.548 386 H HA -0.004 4.552 4.556 0.001 0.000 0.268 386 H C 1.886 177.309 175.328 0.158 0.000 0.975 386 H CA 1.042 57.166 56.048 0.126 0.000 1.195 386 H CB -0.416 29.363 29.762 0.028 0.000 1.397 386 H HN 0.178 nan 8.280 nan 0.000 0.572 387 M N 1.502 121.253 119.600 0.252 0.000 2.073 387 M HA -0.080 4.400 4.480 0.001 0.000 0.258 387 M C -0.939 175.459 176.300 0.163 0.000 1.070 387 M CA 1.656 57.077 55.300 0.203 0.000 1.103 387 M CB -0.932 31.726 32.600 0.097 0.000 1.321 387 M HN 0.047 nan 8.290 nan 0.000 0.405 388 P HA -0.120 nan 4.420 nan 0.000 0.215 388 P C 1.168 178.540 177.300 0.120 0.000 1.157 388 P CA 2.359 65.527 63.100 0.113 0.000 0.874 388 P CB -0.396 31.372 31.700 0.113 0.000 0.790 389 A N -0.827 122.081 122.820 0.145 0.000 1.933 389 A HA -0.172 4.148 4.320 0.001 0.000 0.218 389 A C 2.250 179.912 177.584 0.131 0.000 1.175 389 A CA 1.502 53.614 52.037 0.125 0.000 0.628 389 A CB -1.677 17.410 19.000 0.145 0.000 0.814 389 A HN 0.111 nan 8.150 nan 0.000 0.444 390 L N -0.700 120.638 121.223 0.192 0.000 2.027 390 L HA -0.151 4.190 4.340 0.001 0.000 0.206 390 L C 2.504 179.544 176.870 0.283 0.000 1.074 390 L CA 1.106 56.114 54.840 0.280 0.000 0.745 390 L CB -0.559 41.647 42.059 0.245 0.000 0.898 390 L HN 0.238 nan 8.230 nan 0.000 0.433 391 V N -0.450 119.575 119.914 0.184 0.000 2.427 391 V HA -0.236 3.885 4.120 0.001 0.000 0.248 391 V C 2.556 178.712 176.094 0.103 0.000 1.051 391 V CA 1.645 64.031 62.300 0.143 0.000 1.048 391 V CB -0.479 31.405 31.823 0.101 0.000 0.666 391 V HN 0.470 nan 8.190 nan 0.000 0.456 392 E N 0.287 120.531 120.200 0.074 0.000 2.072 392 E HA -0.163 4.187 4.350 0.001 0.000 0.191 392 E C 2.175 178.756 176.600 -0.030 0.000 0.985 392 E CA 1.367 57.782 56.400 0.026 0.000 0.801 392 E CB -0.062 29.652 29.700 0.023 0.000 0.750 392 E HN 0.605 nan 8.360 nan 0.000 0.452 393 I N -0.345 120.178 120.570 -0.078 0.000 2.202 393 I HA -0.236 3.935 4.170 0.001 0.000 0.242 393 I C 1.897 177.766 176.117 -0.414 0.000 1.091 393 I CA 1.108 62.217 61.300 -0.319 0.000 1.368 393 I CB -0.168 37.506 38.000 -0.543 0.000 1.058 393 I HN 0.031 nan 8.210 nan 0.000 0.410 394 F N 0.114 120.056 119.950 -0.015 0.000 2.582 394 F HA 0.349 4.877 4.527 0.001 0.000 0.290 394 F C 1.604 177.399 175.800 -0.009 0.000 1.115 394 F CA 0.585 58.574 58.000 -0.019 0.000 1.445 394 F CB -0.542 38.443 39.000 -0.025 0.000 1.126 394 F HN 0.134 nan 8.300 nan 0.000 0.574 395 G N 0.767 109.659 108.800 0.154 0.000 2.645 395 G HA2 -0.284 3.676 3.960 0.001 0.000 0.239 395 G HA3 -0.284 3.676 3.960 0.001 0.000 0.239 395 G C 0.172 175.135 174.900 0.106 0.000 1.331 395 G CA 0.132 45.292 45.100 0.100 0.000 0.890 395 G HN 0.150 nan 8.290 nan 0.000 0.572 396 D N 0.478 120.922 120.400 0.074 0.000 2.234 396 D HA 0.085 4.726 4.640 0.001 0.000 0.205 396 D C 0.881 177.208 176.300 0.046 0.000 0.962 396 D CA 1.092 55.128 54.000 0.059 0.000 0.855 396 D CB -0.071 40.763 40.800 0.056 0.000 0.951 396 D HN 0.355 nan 8.370 nan 0.000 0.500 397 D N 0.792 121.223 120.400 0.051 0.000 2.619 397 D HA 0.467 5.108 4.640 0.001 0.000 0.224 397 D C -0.360 175.943 176.300 0.005 0.000 1.133 397 D CA 0.099 54.114 54.000 0.025 0.000 1.017 397 D CB 0.144 40.964 40.800 0.033 0.000 1.077 397 D HN 0.016 nan 8.370 nan 0.000 0.503 398 A N 0.151 122.946 122.820 -0.041 0.000 2.612 398 A HA 0.536 4.857 4.320 0.001 0.000 0.293 398 A C -1.134 176.349 177.584 -0.168 0.000 1.075 398 A CA -0.771 51.182 52.037 -0.140 0.000 0.680 398 A CB 1.473 20.365 19.000 -0.181 0.000 1.279 398 A HN 0.377 nan 8.150 nan 0.000 0.411 399 C N 1.723 120.869 119.300 -0.256 0.000 2.329 399 C HA 0.798 5.259 4.460 0.001 0.000 0.329 399 C C -0.761 174.088 174.990 -0.234 0.000 1.275 399 C CA -0.573 58.339 59.018 -0.177 0.000 1.726 399 C CB -0.885 26.752 27.740 -0.171 0.000 2.291 399 C HN 0.658 nan 8.230 nan 0.000 0.514 400 L N 6.392 127.536 121.223 -0.132 0.000 2.313 400 L HA 0.524 4.864 4.340 0.001 0.000 0.283 400 L C -0.192 176.545 176.870 -0.221 0.000 1.013 400 L CA -0.169 54.541 54.840 -0.217 0.000 0.816 400 L CB 1.219 43.252 42.059 -0.043 0.000 1.236 400 L HN 0.639 nan 8.230 nan 0.000 0.419 401 Q N 3.505 123.025 119.800 -0.467 0.000 2.316 401 Q HA 0.541 4.881 4.340 0.001 0.000 0.264 401 Q C -1.499 174.152 176.000 -0.583 0.000 0.987 401 Q CA -0.468 55.141 55.803 -0.324 0.000 0.852 401 Q CB 2.559 31.190 28.738 -0.178 0.000 1.287 401 Q HN 0.432 nan 8.270 nan 0.000 0.448 402 F N 0.915 120.841 119.950 -0.040 0.000 2.552 402 F HA 0.342 4.869 4.527 0.001 0.000 0.369 402 F C 0.904 176.687 175.800 -0.028 0.000 1.112 402 F CA -0.699 57.277 58.000 -0.041 0.000 1.129 402 F CB 1.215 40.195 39.000 -0.033 0.000 1.360 402 F HN 0.753 nan 8.300 nan 0.000 0.473 403 G N 1.515 110.359 108.800 0.073 0.000 2.654 403 G HA2 0.038 3.998 3.960 0.001 0.000 0.215 403 G HA3 0.038 3.998 3.960 0.001 0.000 0.215 403 G C 1.792 176.740 174.900 0.081 0.000 1.310 403 G CA 0.611 45.749 45.100 0.062 0.000 0.866 403 G HN 0.728 nan 8.290 nan 0.000 0.558 404 G N 0.699 109.536 108.800 0.062 0.000 2.503 404 G HA2 -0.008 3.952 3.960 0.001 0.000 0.221 404 G HA3 -0.008 3.952 3.960 0.001 0.000 0.221 404 G C 1.672 176.602 174.900 0.049 0.000 1.131 404 G CA 1.430 46.578 45.100 0.079 0.000 0.756 404 G HN 0.754 nan 8.290 nan 0.000 0.572 405 G N -1.035 107.742 108.800 -0.038 0.000 2.776 405 G HA2 0.170 4.131 3.960 0.001 0.000 0.209 405 G HA3 0.170 4.131 3.960 0.001 0.000 0.209 405 G C 1.404 176.372 174.900 0.112 0.000 1.145 405 G CA 1.527 46.513 45.100 -0.190 0.000 0.791 405 G HN 0.424 nan 8.290 nan 0.000 0.530 406 T N 0.089 114.755 114.554 0.188 0.000 3.182 406 T HA 0.099 4.450 4.350 0.001 0.000 0.244 406 T C 1.914 176.741 174.700 0.210 0.000 0.981 406 T CA -0.109 62.102 62.100 0.184 0.000 1.182 406 T CB -0.012 68.922 68.868 0.110 0.000 1.043 406 T HN 0.055 nan 8.240 nan 0.000 0.424 407 L N 1.527 122.849 121.223 0.166 0.000 2.610 407 L HA 0.290 4.630 4.340 0.001 0.000 0.232 407 L C 2.152 179.142 176.870 0.201 0.000 1.149 407 L CA 0.703 55.628 54.840 0.142 0.000 0.872 407 L CB -0.160 41.948 42.059 0.082 0.000 0.992 407 L HN 0.354 nan 8.230 nan 0.000 0.447 408 G N -3.047 105.944 108.800 0.319 0.000 3.126 408 G HA2 -0.064 3.897 3.960 0.001 0.000 0.224 408 G HA3 -0.064 3.897 3.960 0.001 0.000 0.224 408 G C 0.504 175.635 174.900 0.384 0.000 1.142 408 G CA -0.303 45.037 45.100 0.399 0.000 0.759 408 G HN 0.267 nan 8.290 nan 0.000 0.550 409 H N 2.121 121.357 119.070 0.277 0.000 2.928 409 H HA 0.064 4.620 4.556 0.001 0.000 0.338 409 H C -1.046 174.249 175.328 -0.054 0.000 1.047 409 H CA -1.002 55.053 56.048 0.013 0.000 1.435 409 H CB 1.952 31.736 29.762 0.037 0.000 1.428 409 H HN 0.018 nan 8.280 nan 0.000 0.590 410 P HA -0.147 nan 4.420 nan 0.000 0.221 410 P C 0.664 178.196 177.300 0.386 0.000 1.145 410 P CA 1.136 64.217 63.100 -0.032 0.000 0.795 410 P CB 0.075 31.645 31.700 -0.216 0.000 0.775 411 W N 0.126 121.630 121.300 0.339 0.000 3.220 411 W HA 0.497 5.157 4.660 0.001 0.000 0.328 411 W C 1.142 177.708 176.519 0.079 0.000 1.205 411 W CA 0.480 57.932 57.345 0.178 0.000 1.773 411 W CB -0.543 29.009 29.460 0.153 0.000 1.086 411 W HN 0.058 nan 8.180 nan 0.000 0.622 412 G N 0.892 109.872 108.800 0.300 0.000 2.549 412 G HA2 -0.280 3.680 3.960 0.001 0.000 0.404 412 G HA3 -0.280 3.680 3.960 0.001 0.000 0.404 412 G C 0.622 175.554 174.900 0.054 0.000 1.292 412 G CA -0.165 45.019 45.100 0.139 0.000 0.935 412 G HN -0.042 nan 8.290 nan 0.000 0.512 413 N N -0.009 118.697 118.700 0.011 0.000 2.106 413 N HA 0.049 4.789 4.740 0.001 0.000 0.188 413 N C 2.709 178.167 175.510 -0.086 0.000 1.029 413 N CA 2.507 55.541 53.050 -0.028 0.000 0.848 413 N CB -0.685 37.777 38.487 -0.042 0.000 1.007 413 N HN 1.064 nan 8.380 nan 0.000 0.423 414 A N 1.444 124.200 122.820 -0.106 0.000 1.877 414 A HA -0.027 4.294 4.320 0.001 0.000 0.216 414 A C -0.216 177.283 177.584 -0.141 0.000 1.186 414 A CA 1.286 53.245 52.037 -0.131 0.000 0.620 414 A CB -1.502 17.415 19.000 -0.137 0.000 0.822 414 A HN 0.221 nan 8.150 nan 0.000 0.443 415 P HA -0.070 nan 4.420 nan 0.000 0.217 415 P C 1.711 178.664 177.300 -0.577 0.000 1.150 415 P CA 1.626 64.557 63.100 -0.281 0.000 0.832 415 P CB -0.308 31.302 31.700 -0.150 0.000 0.787 416 G N 0.248 108.717 108.800 -0.553 0.000 2.421 416 G HA2 -0.254 3.706 3.960 0.001 0.000 0.216 416 G HA3 -0.254 3.706 3.960 0.001 0.000 0.216 416 G C 1.665 176.482 174.900 -0.138 0.000 1.171 416 G CA 0.972 45.899 45.100 -0.288 0.000 0.775 416 G HN 0.308 nan 8.290 nan 0.000 0.543 417 A N 1.235 123.981 122.820 -0.124 0.000 1.877 417 A HA 0.241 4.562 4.320 0.001 0.000 0.216 417 A C 2.840 180.356 177.584 -0.113 0.000 1.186 417 A CA 2.376 54.355 52.037 -0.098 0.000 0.620 417 A CB -0.887 18.060 19.000 -0.088 0.000 0.822 417 A HN 0.833 nan 8.150 nan 0.000 0.443 418 A N -0.146 122.600 122.820 -0.124 0.000 1.908 418 A HA 0.123 4.443 4.320 0.001 0.000 0.218 418 A C 2.513 180.040 177.584 -0.094 0.000 1.181 418 A CA 2.236 54.215 52.037 -0.095 0.000 0.627 418 A CB -1.043 17.904 19.000 -0.089 0.000 0.818 418 A HN 1.085 nan 8.150 nan 0.000 0.445 419 A N 0.272 123.015 122.820 -0.129 0.000 1.877 419 A HA -0.234 4.086 4.320 0.001 0.000 0.216 419 A C 1.903 179.405 177.584 -0.137 0.000 1.186 419 A CA 1.887 53.860 52.037 -0.106 0.000 0.620 419 A CB -0.872 18.095 19.000 -0.055 0.000 0.822 419 A HN 0.703 nan 8.150 nan 0.000 0.443 420 N N -1.186 117.395 118.700 -0.198 0.000 2.142 420 N HA -0.158 4.583 4.740 0.001 0.000 0.186 420 N C 1.960 177.342 175.510 -0.213 0.000 1.023 420 N CA 1.332 54.173 53.050 -0.347 0.000 0.852 420 N CB -0.137 38.025 38.487 -0.543 0.000 0.998 420 N HN 0.417 nan 8.380 nan 0.000 0.424 421 R N 1.145 121.569 120.500 -0.127 0.000 2.073 421 R HA -0.012 4.328 4.340 0.001 0.000 0.234 421 R C 1.763 178.042 176.300 -0.036 0.000 1.134 421 R CA 1.070 57.130 56.100 -0.067 0.000 0.952 421 R CB -0.799 29.472 30.300 -0.048 0.000 0.850 421 R HN 0.015 nan 8.270 nan 0.000 0.433 422 V N 0.956 120.860 119.914 -0.016 0.000 2.255 422 V HA -0.254 3.866 4.120 0.001 0.000 0.247 422 V C 2.381 178.474 176.094 -0.002 0.000 1.051 422 V CA 2.077 64.402 62.300 0.043 0.000 1.018 422 V CB -1.088 30.807 31.823 0.120 0.000 0.641 422 V HN 0.555 nan 8.190 nan 0.000 0.445 423 A N -0.149 122.638 122.820 -0.055 0.000 1.892 423 A HA -0.253 4.068 4.320 0.001 0.000 0.218 423 A C 2.194 179.750 177.584 -0.046 0.000 1.188 423 A CA 2.386 54.376 52.037 -0.078 0.000 0.631 423 A CB -0.684 18.231 19.000 -0.141 0.000 0.822 423 A HN 0.485 nan 8.150 nan 0.000 0.447 424 L N -0.039 121.157 121.223 -0.044 0.000 2.017 424 L HA -0.153 4.187 4.340 0.001 0.000 0.208 424 L C 2.180 179.049 176.870 -0.002 0.000 1.073 424 L CA 2.514 57.351 54.840 -0.004 0.000 0.745 424 L CB -0.636 41.428 42.059 0.007 0.000 0.894 424 L HN 0.522 nan 8.230 nan 0.000 0.432 425 E N -0.418 119.775 120.200 -0.012 0.000 2.106 425 E HA -0.168 4.182 4.350 0.001 0.000 0.192 425 E C 2.151 178.733 176.600 -0.030 0.000 0.984 425 E CA 0.963 57.354 56.400 -0.015 0.000 0.806 425 E CB -0.250 29.441 29.700 -0.014 0.000 0.750 425 E HN 0.677 nan 8.360 nan 0.000 0.458 426 A N 0.888 123.686 122.820 -0.037 0.000 1.902 426 A HA -0.185 4.136 4.320 0.001 0.000 0.217 426 A C 2.447 180.012 177.584 -0.032 0.000 1.181 426 A CA 1.148 53.153 52.037 -0.053 0.000 0.623 426 A CB -0.829 18.140 19.000 -0.052 0.000 0.818 426 A HN 0.339 nan 8.150 nan 0.000 0.443 427 C N -1.099 118.194 119.300 -0.012 0.000 2.429 427 C HA -0.078 4.383 4.460 0.001 0.000 0.277 427 C C 3.056 178.051 174.990 0.009 0.000 1.262 427 C CA 1.544 60.566 59.018 0.007 0.000 1.733 427 C CB -1.506 26.251 27.740 0.027 0.000 2.010 427 C HN 0.647 nan 8.230 nan 0.000 0.483 428 T N 0.142 114.701 114.554 0.008 0.000 2.708 428 T HA -0.267 4.083 4.350 0.001 0.000 0.266 428 T C 1.871 176.571 174.700 -0.000 0.000 1.037 428 T CA 1.803 63.910 62.100 0.011 0.000 1.146 428 T CB -0.419 68.457 68.868 0.013 0.000 0.865 428 T HN 0.670 nan 8.240 nan 0.000 0.435 429 Q N 0.557 120.348 119.800 -0.016 0.000 2.084 429 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 429 Q C 2.502 178.488 176.000 -0.023 0.000 0.978 429 Q CA 1.548 57.335 55.803 -0.027 0.000 0.844 429 Q CB -0.304 28.403 28.738 -0.052 0.000 0.898 429 Q HN 0.539 nan 8.270 nan 0.000 0.426 430 A N 1.398 124.205 122.820 -0.021 0.000 1.877 430 A HA -0.227 4.093 4.320 0.001 0.000 0.216 430 A C 2.156 179.738 177.584 -0.003 0.000 1.186 430 A CA 1.558 53.586 52.037 -0.014 0.000 0.620 430 A CB -0.761 18.233 19.000 -0.009 0.000 0.822 430 A HN 0.430 nan 8.150 nan 0.000 0.443 431 R N 0.120 120.622 120.500 0.004 0.000 2.083 431 R HA -0.172 4.168 4.340 0.001 0.000 0.237 431 R C 1.868 178.171 176.300 0.006 0.000 1.137 431 R CA 1.989 58.094 56.100 0.009 0.000 0.951 431 R CB -0.574 29.737 30.300 0.017 0.000 0.851 431 R HN 0.740 nan 8.270 nan 0.000 0.434 432 N N -0.014 118.688 118.700 0.003 0.000 2.289 432 N HA -0.150 4.590 4.740 0.001 0.000 0.184 432 N C 1.093 176.601 175.510 -0.003 0.000 1.016 432 N CA 0.984 54.035 53.050 0.001 0.000 0.872 432 N CB 0.016 38.503 38.487 -0.000 0.000 0.973 432 N HN 0.427 nan 8.380 nan 0.000 0.433 433 E N -0.455 119.740 120.200 -0.007 0.000 2.481 433 E HA 0.043 4.393 4.350 0.001 0.000 0.195 433 E C 0.920 177.516 176.600 -0.005 0.000 1.047 433 E CA 0.131 56.525 56.400 -0.010 0.000 0.867 433 E CB 0.380 30.070 29.700 -0.016 0.000 0.858 433 E HN 0.452 nan 8.360 nan 0.000 0.513 434 G N 1.520 110.319 108.800 -0.002 0.000 2.168 434 G HA2 -0.208 3.752 3.960 0.001 0.000 0.197 434 G HA3 -0.208 3.752 3.960 0.001 0.000 0.197 434 G C 0.121 175.023 174.900 0.003 0.000 0.997 434 G CA -0.549 44.551 45.100 0.001 0.000 0.658 434 G HN 0.022 nan 8.290 nan 0.000 0.513 435 R N 0.699 121.201 120.500 0.003 0.000 2.539 435 R HA 0.336 4.677 4.340 0.001 0.000 0.275 435 R C -0.827 175.480 176.300 0.011 0.000 1.077 435 R CA -0.440 55.664 56.100 0.007 0.000 1.097 435 R CB 0.746 31.050 30.300 0.006 0.000 1.018 435 R HN 0.203 nan 8.270 nan 0.000 0.483 436 D N 3.227 123.636 120.400 0.014 0.000 2.380 436 D HA 0.067 4.707 4.640 0.001 0.000 0.230 436 D C 1.096 177.410 176.300 0.024 0.000 1.154 436 D CA -0.189 53.821 54.000 0.016 0.000 0.859 436 D CB 0.836 41.645 40.800 0.014 0.000 1.045 436 D HN 0.412 nan 8.370 nan 0.000 0.495 437 L N 3.113 124.352 121.223 0.027 0.000 2.191 437 L HA -0.124 4.216 4.340 0.001 0.000 0.212 437 L C 2.390 179.287 176.870 0.044 0.000 1.103 437 L CA 0.991 55.854 54.840 0.038 0.000 0.769 437 L CB -0.205 41.880 42.059 0.043 0.000 0.908 437 L HN 0.432 nan 8.230 nan 0.000 0.438 438 A N 0.019 122.859 122.820 0.033 0.000 1.969 438 A HA -0.173 4.148 4.320 0.001 0.000 0.218 438 A C 2.347 179.952 177.584 0.036 0.000 1.169 438 A CA 1.540 53.597 52.037 0.033 0.000 0.635 438 A CB -0.244 18.767 19.000 0.018 0.000 0.810 438 A HN 0.302 nan 8.150 nan 0.000 0.445 439 R N -1.053 119.466 120.500 0.032 0.000 2.167 439 R HA 0.170 4.511 4.340 0.001 0.000 0.201 439 R C 1.198 177.522 176.300 0.040 0.000 1.024 439 R CA 0.988 57.107 56.100 0.032 0.000 1.053 439 R CB 0.162 30.475 30.300 0.023 0.000 0.987 439 R HN 0.538 nan 8.270 nan 0.000 0.493 440 E N -0.556 119.668 120.200 0.041 0.000 2.501 440 E HA 0.142 4.492 4.350 0.001 0.000 0.200 440 E C 1.227 177.863 176.600 0.060 0.000 1.016 440 E CA 0.108 56.534 56.400 0.045 0.000 0.921 440 E CB 1.025 30.744 29.700 0.032 0.000 1.034 440 E HN 0.387 nan 8.360 nan 0.000 0.468 441 G N 1.366 110.210 108.800 0.073 0.000 2.446 441 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 441 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 441 G C 1.507 176.485 174.900 0.129 0.000 1.168 441 G CA 0.832 45.988 45.100 0.093 0.000 0.771 441 G HN 0.389 nan 8.290 nan 0.000 0.551 442 G N 0.854 109.751 108.800 0.162 0.000 2.469 442 G HA2 -0.224 3.736 3.960 0.001 0.000 0.219 442 G HA3 -0.224 3.736 3.960 0.001 0.000 0.219 442 G C 1.482 176.498 174.900 0.193 0.000 1.150 442 G CA 1.398 46.642 45.100 0.240 0.000 0.763 442 G HN 0.355 nan 8.290 nan 0.000 0.561 443 D N 0.136 120.607 120.400 0.118 0.000 2.144 443 D HA -0.075 4.565 4.640 0.001 0.000 0.199 443 D C 2.769 179.107 176.300 0.062 0.000 0.984 443 D CA 0.691 54.742 54.000 0.086 0.000 0.834 443 D CB -0.358 40.477 40.800 0.058 0.000 0.955 443 D HN 0.233 nan 8.370 nan 0.000 0.465 444 V N 1.613 121.557 119.914 0.051 0.000 2.307 444 V HA -0.206 3.914 4.120 0.001 0.000 0.245 444 V C 2.498 178.589 176.094 -0.004 0.000 1.045 444 V CA 0.958 63.269 62.300 0.019 0.000 1.024 444 V CB -0.221 31.611 31.823 0.016 0.000 0.651 444 V HN 0.149 nan 8.190 nan 0.000 0.449 445 I N 0.013 120.575 120.570 -0.014 0.000 2.163 445 I HA -0.215 3.956 4.170 0.001 0.000 0.243 445 I C 2.655 178.691 176.117 -0.135 0.000 1.085 445 I CA 1.681 62.897 61.300 -0.141 0.000 1.347 445 I CB -1.280 36.550 38.000 -0.284 0.000 1.044 445 I HN 0.313 nan 8.210 nan 0.000 0.408 446 R N 0.303 120.806 120.500 0.004 0.000 2.091 446 R HA -0.142 4.199 4.340 0.001 0.000 0.238 446 R C 2.471 178.798 176.300 0.045 0.000 1.136 446 R CA 1.798 57.938 56.100 0.067 0.000 0.959 446 R CB -0.276 30.119 30.300 0.157 0.000 0.856 446 R HN 0.311 nan 8.270 nan 0.000 0.437 447 S N 0.457 116.181 115.700 0.040 0.000 2.382 447 S HA -0.124 4.347 4.470 0.001 0.000 0.228 447 S C 2.009 176.653 174.600 0.072 0.000 1.027 447 S CA 1.205 59.433 58.200 0.047 0.000 0.991 447 S CB -0.086 63.127 63.200 0.022 0.000 0.823 447 S HN 0.482 nan 8.310 nan 0.000 0.469 448 A N 0.660 123.505 122.820 0.041 0.000 1.929 448 A HA -0.093 4.227 4.320 0.001 0.000 0.216 448 A C 2.367 180.015 177.584 0.106 0.000 1.176 448 A CA 1.334 53.429 52.037 0.097 0.000 0.628 448 A CB -1.178 17.837 19.000 0.026 0.000 0.816 448 A HN 0.641 nan 8.150 nan 0.000 0.444 449 c N -0.294 118.300 118.600 -0.008 0.000 2.425 449 c HA -0.074 4.496 4.570 0.001 0.000 0.277 449 c C 2.579 176.681 174.090 0.020 0.000 1.280 449 c CA 1.129 57.435 56.329 -0.038 0.000 1.744 449 c CB -1.116 41.339 42.510 -0.091 0.000 1.989 449 c HN 0.581 nan 8.230 nan 0.000 0.491 450 K N -0.742 119.697 120.400 0.066 0.000 2.147 450 K HA -0.200 4.120 4.320 0.001 0.000 0.205 450 K C 1.852 178.523 176.600 0.118 0.000 1.049 450 K CA 1.772 58.108 56.287 0.082 0.000 0.936 450 K CB -0.188 32.367 32.500 0.093 0.000 0.722 450 K HN 0.750 nan 8.250 nan 0.000 0.446 451 W N 1.061 122.350 121.300 -0.019 0.000 2.481 451 W HA 0.058 4.718 4.660 0.001 0.000 0.293 451 W C 0.636 177.150 176.519 -0.009 0.000 1.201 451 W CA 0.524 57.862 57.345 -0.012 0.000 1.328 451 W CB 0.196 29.646 29.460 -0.017 0.000 1.112 451 W HN -0.257 nan 8.180 nan 0.000 0.546 452 S N 0.903 116.501 115.700 -0.171 0.000 2.438 452 S HA 0.299 4.769 4.470 0.001 0.000 0.316 452 S C -1.586 172.894 174.600 -0.200 0.000 1.084 452 S CA -1.552 56.418 58.200 -0.384 0.000 1.107 452 S CB 1.333 64.430 63.200 -0.172 0.000 0.981 452 S HN -0.140 nan 8.310 nan 0.000 0.466 453 P HA -0.040 nan 4.420 nan 0.000 0.217 453 P C 0.895 178.115 177.300 -0.134 0.000 1.150 453 P CA 0.963 64.048 63.100 -0.025 0.000 0.832 453 P CB 0.200 31.983 31.700 0.139 0.000 0.787 454 E N -0.600 119.533 120.200 -0.113 0.000 2.051 454 E HA -0.158 4.192 4.350 0.001 0.000 0.192 454 E C 1.840 178.316 176.600 -0.207 0.000 0.991 454 E CA 0.831 57.090 56.400 -0.234 0.000 0.799 454 E CB -1.256 28.376 29.700 -0.114 0.000 0.748 454 E HN 0.102 nan 8.360 nan 0.000 0.449 455 L N 0.368 121.499 121.223 -0.153 0.000 2.093 455 L HA -0.004 4.336 4.340 0.001 0.000 0.208 455 L C 2.010 178.765 176.870 -0.191 0.000 1.085 455 L CA 1.940 56.697 54.840 -0.139 0.000 0.755 455 L CB -0.912 41.088 42.059 -0.098 0.000 0.904 455 L HN 0.109 nan 8.230 nan 0.000 0.435 456 A N -0.302 122.405 122.820 -0.187 0.000 1.908 456 A HA -0.154 4.166 4.320 0.001 0.000 0.218 456 A C 2.478 179.909 177.584 -0.256 0.000 1.181 456 A CA 1.964 53.899 52.037 -0.170 0.000 0.627 456 A CB -1.218 17.719 19.000 -0.106 0.000 0.818 456 A HN 0.572 nan 8.150 nan 0.000 0.445 457 A N -0.245 122.312 122.820 -0.437 0.000 1.908 457 A HA 0.109 4.430 4.320 0.001 0.000 0.218 457 A C 2.497 179.659 177.584 -0.704 0.000 1.181 457 A CA 2.289 53.922 52.037 -0.673 0.000 0.627 457 A CB -0.971 17.228 19.000 -1.335 0.000 0.818 457 A HN 1.075 nan 8.150 nan 0.000 0.445 458 A N -1.051 121.434 122.820 -0.559 0.000 1.872 458 A HA -0.116 4.204 4.320 0.001 0.000 0.214 458 A C 2.306 179.771 177.584 -0.199 0.000 1.187 458 A CA 1.520 53.307 52.037 -0.416 0.000 0.614 458 A CB -1.292 17.723 19.000 0.025 0.000 0.826 458 A HN 0.601 nan 8.150 nan 0.000 0.442 459 c N -0.656 117.849 118.600 -0.157 0.000 2.398 459 c HA -0.127 4.443 4.570 0.001 0.000 0.276 459 c C 2.678 176.924 174.090 0.260 0.000 1.222 459 c CA 1.262 57.601 56.329 0.017 0.000 1.746 459 c CB -1.161 41.272 42.510 -0.128 0.000 2.039 459 c HN 0.633 nan 8.230 nan 0.000 0.470 460 E N 0.383 120.575 120.200 -0.013 0.000 2.051 460 E HA -0.156 4.195 4.350 0.001 0.000 0.192 460 E C 2.219 178.725 176.600 -0.158 0.000 0.991 460 E CA 1.305 57.670 56.400 -0.059 0.000 0.799 460 E CB -0.095 29.524 29.700 -0.135 0.000 0.748 460 E HN 0.503 nan 8.360 nan 0.000 0.449 461 V N -0.111 119.574 119.914 -0.382 0.000 2.427 461 V HA -0.180 3.941 4.120 0.001 0.000 0.248 461 V C 1.474 177.282 176.094 -0.476 0.000 1.051 461 V CA 1.159 63.104 62.300 -0.592 0.000 1.048 461 V CB -0.273 30.883 31.823 -1.112 0.000 0.666 461 V HN 0.391 nan 8.190 nan 0.000 0.456 462 W N -0.376 120.854 121.300 -0.116 0.000 2.991 462 W HA 0.338 4.999 4.660 0.001 0.000 0.391 462 W C 1.849 178.223 176.519 -0.241 0.000 1.054 462 W CA -0.944 56.235 57.345 -0.276 0.000 1.856 462 W CB -0.311 28.772 29.460 -0.629 0.000 1.132 462 W HN 0.257 nan 8.180 nan 0.000 0.601 463 K N 1.232 121.658 120.400 0.044 0.000 2.059 463 K HA -0.217 4.103 4.320 0.001 0.000 0.212 463 K C 1.272 177.656 176.600 -0.359 0.000 1.050 463 K CA 1.729 57.839 56.287 -0.295 0.000 0.927 463 K CB 0.271 32.663 32.500 -0.179 0.000 0.714 463 K HN -0.112 nan 8.250 nan 0.000 0.447 464 E N 0.287 120.379 120.200 -0.181 0.000 2.489 464 E HA 0.021 4.371 4.350 0.001 0.000 0.193 464 E C 0.020 176.552 176.600 -0.113 0.000 1.057 464 E CA 0.161 56.468 56.400 -0.156 0.000 0.866 464 E CB 0.316 29.947 29.700 -0.114 0.000 0.916 464 E HN 0.254 nan 8.360 nan 0.000 0.500 465 I N 1.784 122.320 120.570 -0.056 0.000 2.312 465 I HA 0.223 4.393 4.170 0.001 0.000 0.291 465 I C 0.323 176.451 176.117 0.018 0.000 1.031 465 I CA -0.094 61.190 61.300 -0.027 0.000 1.293 465 I CB 0.294 38.341 38.000 0.078 0.000 1.403 465 I HN -0.277 nan 8.210 nan 0.000 0.484 466 K N 5.341 125.614 120.400 -0.212 0.000 2.477 466 K HA 0.619 4.939 4.320 0.001 0.000 0.255 466 K C -1.515 174.845 176.600 -0.400 0.000 0.952 466 K CA -0.554 55.659 56.287 -0.124 0.000 0.826 466 K CB 2.634 35.097 32.500 -0.061 0.000 1.331 466 K HN 0.184 nan 8.250 nan 0.000 0.437 467 F N 1.628 121.671 119.950 0.155 0.000 2.532 467 F HA 0.321 4.848 4.527 0.001 0.000 0.365 467 F C -0.492 175.376 175.800 0.114 0.000 1.112 467 F CA -0.532 57.578 58.000 0.184 0.000 1.082 467 F CB 1.576 40.715 39.000 0.232 0.000 1.319 467 F HN 0.276 nan 8.300 nan 0.000 0.457 468 E N 3.766 123.958 120.200 -0.014 0.000 2.255 468 E HA 0.576 4.926 4.350 0.001 0.000 0.256 468 E C -1.354 175.033 176.600 -0.355 0.000 0.887 468 E CA -0.495 55.858 56.400 -0.078 0.000 0.782 468 E CB 1.913 31.552 29.700 -0.102 0.000 1.214 468 E HN 0.329 nan 8.360 nan 0.000 0.417 469 F N 0.435 120.430 119.950 0.076 0.000 2.626 469 F HA 0.188 4.715 4.527 0.001 0.000 0.311 469 F C -0.045 175.784 175.800 0.049 0.000 1.088 469 F CA -1.175 56.862 58.000 0.062 0.000 0.949 469 F CB 1.500 40.543 39.000 0.072 0.000 1.322 469 F HN 0.259 nan 8.300 nan 0.000 0.461 470 D N 1.120 121.667 120.400 0.245 0.000 2.487 470 D HA 0.096 4.737 4.640 0.001 0.000 0.243 470 D C -0.361 176.023 176.300 0.141 0.000 1.154 470 D CA 0.544 54.634 54.000 0.149 0.000 0.876 470 D CB 0.724 41.594 40.800 0.117 0.000 1.161 470 D HN 0.410 nan 8.370 nan 0.000 0.478 471 T N 5.935 120.555 114.554 0.109 0.000 2.834 471 T HA 0.077 4.427 4.350 0.001 0.000 0.298 471 T C 1.485 176.232 174.700 0.078 0.000 0.966 471 T CA -0.715 61.441 62.100 0.093 0.000 1.141 471 T CB 0.692 69.612 68.868 0.086 0.000 0.905 471 T HN 0.301 nan 8.240 nan 0.000 0.535 472 I N 1.863 122.474 120.570 0.068 0.000 2.270 472 I HA 0.012 4.182 4.170 0.001 0.000 0.239 472 I C 1.467 177.630 176.117 0.077 0.000 1.080 472 I CA 0.914 62.250 61.300 0.061 0.000 1.383 472 I CB -0.746 37.277 38.000 0.039 0.000 1.097 472 I HN 0.574 nan 8.210 nan 0.000 0.420 473 D N 2.743 123.196 120.400 0.089 0.000 2.600 473 D HA 0.051 4.691 4.640 0.001 0.000 0.226 473 D C 0.108 176.498 176.300 0.151 0.000 1.119 473 D CA 0.189 54.267 54.000 0.130 0.000 1.051 473 D CB -0.271 40.610 40.800 0.135 0.000 1.106 473 D HN 0.069 nan 8.370 nan 0.000 0.491 474 K N 1.563 122.035 120.400 0.121 0.000 2.118 474 K HA 0.336 4.656 4.320 0.001 0.000 0.264 474 K C 0.617 177.283 176.600 0.111 0.000 1.000 474 K CA -0.836 55.513 56.287 0.103 0.000 0.929 474 K CB 1.388 33.933 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 0.001 0.000 0.249 475 L CA 0.000 54.882 54.840 0.070 0.000 0.813 475 L CB 0.000 42.077 42.059 0.030 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502